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 2zkw_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKAVCVLKGD GPVQGIINFE QXXSNGPVKV WGSIKGLTEG LHGFHVHEFG DATA SEQUENCE DNTAGcTSAG PHFNPLSRKH GGPKDEERHV GDLRNVTADK DGVADVSIED DATA SEQUENCE SVISLSGDHC IIGRTLVVHE KADDLGKGGN EESTKTGNAG SRLAcGVIGI DATA SEQUENCE A 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.755 174.700 0.091 0.000 1.109 2 T CA 0.000 62.138 62.100 0.064 0.000 1.349 2 T CB 0.000 68.897 68.868 0.048 0.000 0.612 3 K N 2.214 122.664 120.400 0.083 0.000 2.371 3 K HA 0.904 5.224 4.320 -0.000 0.000 0.251 3 K C -0.883 175.760 176.600 0.072 0.000 0.934 3 K CA -1.142 55.209 56.287 0.107 0.000 0.798 3 K CB 2.435 35.002 32.500 0.112 0.000 1.204 3 K HN 0.742 nan 8.250 nan 0.000 0.427 4 A N 1.334 124.213 122.820 0.098 0.000 2.515 4 A HA 0.798 5.118 4.320 -0.000 0.000 0.296 4 A C -1.589 176.072 177.584 0.128 0.000 1.094 4 A CA -0.783 51.283 52.037 0.049 0.000 0.718 4 A CB 2.062 21.003 19.000 -0.098 0.000 1.307 4 A HN 0.428 nan 8.150 nan 0.000 0.408 5 V N -0.293 119.666 119.914 0.074 0.000 3.007 5 V HA 0.746 4.866 4.120 -0.000 0.000 0.311 5 V C -1.296 174.848 176.094 0.085 0.000 1.120 5 V CA -0.334 62.015 62.300 0.081 0.000 0.980 5 V CB 1.856 33.679 31.823 0.001 0.000 1.033 5 V HN 1.663 nan 8.190 nan 0.000 0.429 6 C N 4.994 124.358 119.300 0.106 0.000 2.608 6 C HA 0.771 5.231 4.460 -0.000 0.000 0.325 6 C C -1.014 174.003 174.990 0.044 0.000 1.147 6 C CA -0.322 58.748 59.018 0.087 0.000 1.359 6 C CB 0.891 28.743 27.740 0.187 0.000 1.912 6 C HN 0.807 nan 8.230 nan 0.000 0.466 7 V N 7.398 127.324 119.914 0.019 0.000 2.347 7 V HA 0.401 4.521 4.120 -0.000 0.000 0.280 7 V C -0.009 176.090 176.094 0.009 0.000 1.021 7 V CA -0.247 62.056 62.300 0.005 0.000 0.847 7 V CB 1.306 33.126 31.823 -0.005 0.000 0.990 7 V HN 0.750 nan 8.190 nan 0.000 0.444 8 L N 6.069 127.299 121.223 0.012 0.000 2.276 8 L HA 0.605 4.945 4.340 -0.000 0.000 0.286 8 L C 0.139 177.004 176.870 -0.009 0.000 1.061 8 L CA -0.166 54.680 54.840 0.011 0.000 0.807 8 L CB 0.862 42.940 42.059 0.031 0.000 1.177 8 L HN 0.560 nan 8.230 nan 0.000 0.429 9 K N 1.576 121.966 120.400 -0.016 0.000 2.536 9 K HA 0.773 5.092 4.320 -0.000 0.000 0.269 9 K C -0.429 176.153 176.600 -0.030 0.000 0.965 9 K CA -0.728 55.545 56.287 -0.023 0.000 0.860 9 K CB 2.803 35.292 32.500 -0.020 0.000 1.423 9 K HN 0.718 nan 8.250 nan 0.000 0.438 10 G N -0.177 108.604 108.800 -0.031 0.000 2.947 10 G HA2 0.158 4.118 3.960 -0.000 0.000 0.293 10 G HA3 0.158 4.118 3.960 -0.000 0.000 0.293 10 G C -0.573 174.311 174.900 -0.027 0.000 1.243 10 G CA -0.324 44.756 45.100 -0.034 0.000 0.802 10 G HN 0.503 nan 8.290 nan 0.000 0.560 11 D N -0.201 120.184 120.400 -0.025 0.000 2.323 11 D HA 0.158 4.798 4.640 -0.000 0.000 0.209 11 D C 1.386 177.675 176.300 -0.018 0.000 0.973 11 D CA 1.039 55.027 54.000 -0.019 0.000 0.874 11 D CB 0.686 41.477 40.800 -0.015 0.000 0.930 11 D HN 0.404 nan 8.370 nan 0.000 0.521 12 G N 0.892 109.679 108.800 -0.022 0.000 3.119 12 G HA2 0.293 4.253 3.960 -0.000 0.000 0.206 12 G HA3 0.293 4.253 3.960 -0.000 0.000 0.206 12 G C -1.701 173.184 174.900 -0.026 0.000 1.313 12 G CA -0.573 44.514 45.100 -0.022 0.000 1.010 12 G HN -0.146 nan 8.290 nan 0.000 0.578 13 P HA 0.019 nan 4.420 nan 0.000 0.230 13 P C 0.316 177.592 177.300 -0.040 0.000 1.158 13 P CA 0.332 63.414 63.100 -0.029 0.000 0.769 13 P CB 0.057 31.742 31.700 -0.026 0.000 0.807 14 V N 2.902 122.785 119.914 -0.051 0.000 2.439 14 V HA 0.122 4.242 4.120 -0.000 0.000 0.271 14 V C 0.551 176.613 176.094 -0.052 0.000 1.040 14 V CA 0.226 62.486 62.300 -0.067 0.000 1.002 14 V CB -0.088 31.680 31.823 -0.093 0.000 1.000 14 V HN 0.312 nan 8.190 nan 0.000 0.477 15 Q N 3.943 123.713 119.800 -0.050 0.000 2.426 15 Q HA 0.828 5.168 4.340 -0.000 0.000 0.278 15 Q C -0.536 175.441 176.000 -0.038 0.000 1.007 15 Q CA -0.844 54.937 55.803 -0.037 0.000 0.850 15 Q CB 2.682 31.403 28.738 -0.029 0.000 1.427 15 Q HN 0.735 nan 8.270 nan 0.000 0.391 16 G N 0.649 109.432 108.800 -0.029 0.000 2.548 16 G HA2 0.654 4.614 3.960 -0.000 0.000 0.301 16 G HA3 0.654 4.614 3.960 -0.000 0.000 0.301 16 G C -1.951 172.934 174.900 -0.024 0.000 1.349 16 G CA -0.709 44.372 45.100 -0.032 0.000 0.792 16 G HN 0.427 nan 8.290 nan 0.000 0.481 17 I N 0.423 120.969 120.570 -0.040 0.000 2.571 17 I HA 0.508 4.677 4.170 -0.000 0.000 0.289 17 I C -0.931 175.122 176.117 -0.107 0.000 1.115 17 I CA -0.526 60.741 61.300 -0.055 0.000 1.045 17 I CB 2.135 40.098 38.000 -0.062 0.000 1.238 17 I HN 0.258 nan 8.210 nan 0.000 0.424 18 I N 5.531 126.034 120.570 -0.112 0.000 2.436 18 I HA 0.429 4.599 4.170 -0.000 0.000 0.289 18 I C -0.510 175.381 176.117 -0.376 0.000 1.010 18 I CA -0.670 60.481 61.300 -0.249 0.000 1.098 18 I CB 1.673 39.600 38.000 -0.121 0.000 1.266 18 I HN 0.527 nan 8.210 nan 0.000 0.434 19 N N 5.553 123.790 118.700 -0.771 0.000 2.417 19 N HA 0.609 5.348 4.740 -0.000 0.000 0.300 19 N C -1.312 173.669 175.510 -0.881 0.000 1.102 19 N CA -0.319 52.228 53.050 -0.839 0.000 0.886 19 N CB 2.317 39.882 38.487 -1.537 0.000 1.203 19 N HN 0.223 nan 8.380 nan 0.000 0.496 20 F N 0.250 120.006 119.950 -0.322 0.000 2.540 20 F HA 0.349 4.877 4.527 0.001 0.000 0.317 20 F C 0.325 176.165 175.800 0.067 0.000 1.104 20 F CA -0.758 57.205 58.000 -0.062 0.000 0.913 20 F CB 2.011 40.993 39.000 -0.030 0.000 1.170 20 F HN 0.376 nan 8.300 nan 0.000 0.450 21 E N 3.048 123.484 120.200 0.393 0.000 2.278 21 E HA 0.385 4.735 4.350 -0.000 0.000 0.272 21 E C -1.671 175.078 176.600 0.247 0.000 0.890 21 E CA -0.505 56.101 56.400 0.344 0.000 0.770 21 E CB 2.046 32.038 29.700 0.487 0.000 1.212 21 E HN 0.770 nan 8.360 nan 0.000 0.415 26 N N 1.330 120.041 118.700 0.019 0.000 2.203 26 N HA 0.256 4.996 4.740 -0.000 0.000 0.207 26 N C 0.429 175.958 175.510 0.032 0.000 1.130 26 N CA 0.502 53.563 53.050 0.019 0.000 0.861 26 N CB 0.629 39.120 38.487 0.006 0.000 1.005 26 N HN 0.568 nan 8.380 nan 0.000 0.507 27 G N 2.456 111.277 108.800 0.036 0.000 2.594 27 G HA2 0.176 4.136 3.960 -0.000 0.000 0.243 27 G HA3 0.176 4.136 3.960 -0.000 0.000 0.243 27 G C -2.154 172.780 174.900 0.058 0.000 1.229 27 G CA -0.519 44.606 45.100 0.042 0.000 0.843 27 G HN -0.000 nan 8.290 nan 0.000 0.578 28 P HA 0.106 nan 4.420 nan 0.000 0.269 28 P C -0.471 176.889 177.300 0.101 0.000 1.217 28 P CA -0.167 62.979 63.100 0.076 0.000 0.783 28 P CB 1.050 32.788 31.700 0.064 0.000 0.898 29 V N 2.981 122.973 119.914 0.130 0.000 2.370 29 V HA 0.218 4.338 4.120 -0.000 0.000 0.283 29 V C 0.572 176.779 176.094 0.187 0.000 1.023 29 V CA -0.487 61.919 62.300 0.177 0.000 0.857 29 V CB 0.961 32.917 31.823 0.221 0.000 0.985 29 V HN 0.456 nan 8.190 nan 0.000 0.443 30 K N 3.690 124.219 120.400 0.215 0.000 2.258 30 K HA 0.605 4.924 4.320 -0.000 0.000 0.284 30 K C -0.850 175.940 176.600 0.317 0.000 1.051 30 K CA -0.223 56.208 56.287 0.239 0.000 0.923 30 K CB 1.553 34.174 32.500 0.203 0.000 1.046 30 K HN 0.465 nan 8.250 nan 0.000 0.474 31 V N 4.139 124.181 119.914 0.213 0.000 2.444 31 V HA 0.606 4.726 4.120 -0.000 0.000 0.294 31 V C -1.131 175.061 176.094 0.162 0.000 1.022 31 V CA -0.759 61.521 62.300 -0.034 0.000 0.850 31 V CB 0.454 32.164 31.823 -0.189 0.000 0.992 31 V HN 0.941 nan 8.190 nan 0.000 0.426 32 W N 3.644 124.833 121.300 -0.185 0.000 3.137 32 W HA 0.920 5.581 4.660 0.001 0.000 0.324 32 W C -0.222 176.241 176.519 -0.094 0.000 1.253 32 W CA -0.082 57.201 57.345 -0.103 0.000 1.183 32 W CB 1.216 30.639 29.460 -0.062 0.000 1.424 32 W HN 1.008 nan 8.180 nan 0.000 0.566 33 G N 0.485 109.272 108.800 -0.020 0.000 2.367 33 G HA2 0.469 4.429 3.960 -0.000 0.000 0.272 33 G HA3 0.469 4.429 3.960 -0.000 0.000 0.272 33 G C -1.636 173.250 174.900 -0.023 0.000 1.271 33 G CA -0.191 44.845 45.100 -0.107 0.000 0.893 33 G HN 1.245 nan 8.290 nan 0.000 0.485 34 S N -1.213 114.458 115.700 -0.049 0.000 2.546 34 S HA 0.807 5.277 4.470 -0.000 0.000 0.274 34 S C -1.378 173.183 174.600 -0.065 0.000 1.121 34 S CA -0.667 57.506 58.200 -0.045 0.000 0.887 34 S CB 1.327 64.517 63.200 -0.016 0.000 1.094 34 S HN 0.830 nan 8.310 nan 0.000 0.474 35 I N 3.953 124.474 120.570 -0.082 0.000 2.478 35 I HA 0.426 4.595 4.170 -0.000 0.000 0.287 35 I C -0.285 175.784 176.117 -0.081 0.000 1.042 35 I CA -0.707 60.540 61.300 -0.088 0.000 1.067 35 I CB 2.085 40.006 38.000 -0.132 0.000 1.233 35 I HN 0.674 nan 8.210 nan 0.000 0.431 36 K N 3.658 124.019 120.400 -0.065 0.000 2.211 36 K HA 0.817 5.137 4.320 -0.000 0.000 0.237 36 K C 0.716 177.275 176.600 -0.067 0.000 1.002 36 K CA -0.176 56.077 56.287 -0.056 0.000 0.885 36 K CB 1.728 34.205 32.500 -0.038 0.000 1.136 36 K HN 0.714 nan 8.250 nan 0.000 0.448 37 G N 0.145 108.911 108.800 -0.056 0.000 2.143 37 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.249 37 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.249 37 G C -0.241 174.609 174.900 -0.084 0.000 0.981 37 G CA 0.269 45.335 45.100 -0.057 0.000 0.665 37 G HN 0.385 nan 8.290 nan 0.000 0.528 38 L N 1.631 122.787 121.223 -0.111 0.000 2.357 38 L HA 0.539 4.879 4.340 -0.000 0.000 0.273 38 L C 1.489 178.338 176.870 -0.035 0.000 1.080 38 L CA -0.302 54.426 54.840 -0.185 0.000 0.803 38 L CB 1.272 43.146 42.059 -0.310 0.000 1.174 38 L HN 0.351 nan 8.230 nan 0.000 0.443 39 T N -1.138 113.447 114.554 0.052 0.000 2.926 39 T HA 0.079 4.428 4.350 -0.000 0.000 0.307 39 T C 0.090 174.918 174.700 0.214 0.000 1.059 39 T CA -0.722 61.461 62.100 0.139 0.000 1.122 39 T CB 0.933 69.899 68.868 0.163 0.000 0.972 39 T HN 0.620 nan 8.240 nan 0.000 0.545 40 E N 1.039 121.302 120.200 0.105 0.000 2.442 40 E HA 0.391 4.741 4.350 -0.000 0.000 0.262 40 E C 0.795 177.426 176.600 0.052 0.000 1.004 40 E CA 0.896 57.340 56.400 0.074 0.000 0.928 40 E CB -0.377 29.343 29.700 0.035 0.000 0.937 40 E HN 1.136 nan 8.360 nan 0.000 0.446 41 G N 2.065 110.877 108.800 0.021 0.000 2.362 41 G HA2 -0.122 3.837 3.960 -0.000 0.000 0.517 41 G HA3 -0.122 3.837 3.960 -0.000 0.000 0.517 41 G C -1.481 173.327 174.900 -0.153 0.000 1.256 41 G CA -0.686 44.375 45.100 -0.065 0.000 1.027 41 G HN 0.443 nan 8.290 nan 0.000 0.491 42 L N 1.644 122.726 121.223 -0.236 0.000 2.395 42 L HA 0.645 4.985 4.340 -0.000 0.000 0.269 42 L C 0.348 176.881 176.870 -0.561 0.000 1.133 42 L CA -0.355 54.333 54.840 -0.252 0.000 0.812 42 L CB 0.836 42.819 42.059 -0.126 0.000 1.125 42 L HN 0.643 nan 8.230 nan 0.000 0.452 43 H N 1.278 120.348 119.070 -0.000 0.000 2.877 43 H HA 0.323 4.878 4.556 -0.001 0.000 0.347 43 H C 0.070 175.425 175.328 0.044 0.000 1.042 43 H CA -0.734 55.332 56.048 0.030 0.000 1.276 43 H CB 1.728 31.492 29.762 0.003 0.000 1.681 43 H HN 0.724 nan 8.280 nan 0.000 0.521 44 G N 1.589 110.498 108.800 0.182 0.000 2.391 44 G HA2 0.180 4.140 3.960 -0.000 0.000 0.234 44 G HA3 0.180 4.140 3.960 -0.000 0.000 0.234 44 G C -0.940 174.015 174.900 0.092 0.000 1.284 44 G CA 0.271 45.406 45.100 0.058 0.000 0.873 44 G HN 0.365 nan 8.290 nan 0.000 0.549 45 F N 2.383 122.012 119.950 -0.535 0.000 2.730 45 F HA 0.473 4.998 4.527 -0.003 0.000 0.335 45 F C -0.664 174.833 175.800 -0.504 0.000 1.212 45 F CA -0.977 56.813 58.000 -0.350 0.000 1.016 45 F CB 1.133 40.069 39.000 -0.107 0.000 1.290 45 F HN 0.678 nan 8.300 nan 0.000 0.495 46 H N 2.635 121.705 119.070 -0.001 0.000 3.016 46 H HA 0.677 5.232 4.556 -0.001 0.000 0.362 46 H C -1.380 173.908 175.328 -0.067 0.000 1.233 46 H CA -1.324 54.641 56.048 -0.138 0.000 1.124 46 H CB 1.914 31.443 29.762 -0.388 0.000 1.850 46 H HN 0.230 nan 8.280 nan 0.000 0.549 47 V N 2.634 122.589 119.914 0.067 0.000 2.432 47 V HA 0.130 4.250 4.120 -0.000 0.000 0.275 47 V C 0.153 176.319 176.094 0.120 0.000 1.043 47 V CA -0.343 61.997 62.300 0.067 0.000 0.925 47 V CB 0.344 32.183 31.823 0.026 0.000 0.985 47 V HN 0.714 nan 8.190 nan 0.000 0.466 48 H N 2.625 121.695 119.070 -0.001 0.000 2.508 48 H HA 0.239 4.795 4.556 -0.001 0.000 0.344 48 H C 0.853 176.101 175.328 -0.134 0.000 1.192 48 H CA -0.464 55.590 56.048 0.010 0.000 1.290 48 H CB 2.035 31.831 29.762 0.057 0.000 1.571 48 H HN 0.725 nan 8.280 nan 0.000 0.555 49 E N 1.364 121.486 120.200 -0.129 0.000 2.058 49 E HA -0.123 4.226 4.350 -0.000 0.000 0.194 49 E C -0.407 175.831 176.600 -0.603 0.000 0.997 49 E CA 1.162 57.288 56.400 -0.457 0.000 0.801 49 E CB 0.247 29.472 29.700 -0.791 0.000 0.746 49 E HN 0.224 nan 8.360 nan 0.000 0.450 50 F N -1.093 118.862 119.950 0.008 0.000 2.458 50 F HA 0.444 4.971 4.527 0.001 0.000 0.330 50 F C 0.970 176.742 175.800 -0.046 0.000 1.082 50 F CA -0.784 57.199 58.000 -0.028 0.000 0.995 50 F CB 1.737 40.734 39.000 -0.005 0.000 1.170 50 F HN -0.168 nan 8.300 nan 0.000 0.478 51 G N 0.805 109.689 108.800 0.140 0.000 4.178 51 G HA2 0.147 4.107 3.960 -0.000 0.000 0.287 51 G HA3 0.147 4.107 3.960 -0.000 0.000 0.287 51 G C -1.002 173.925 174.900 0.044 0.000 1.293 51 G CA -0.147 44.977 45.100 0.040 0.000 1.393 51 G HN 0.484 nan 8.290 nan 0.000 0.623 52 D N 0.281 120.726 120.400 0.076 0.000 2.414 52 D HA 0.149 4.789 4.640 -0.000 0.000 0.232 52 D C -0.034 176.275 176.300 0.015 0.000 1.070 52 D CA -0.686 53.332 54.000 0.029 0.000 0.839 52 D CB 1.157 41.961 40.800 0.007 0.000 1.079 52 D HN 0.085 nan 8.370 nan 0.000 0.521 53 N N 1.868 120.565 118.700 -0.004 0.000 2.328 53 N HA 0.010 4.750 4.740 -0.000 0.000 0.247 53 N C 1.137 176.637 175.510 -0.016 0.000 1.165 53 N CA 0.089 53.132 53.050 -0.012 0.000 0.873 53 N CB 0.417 38.894 38.487 -0.017 0.000 1.125 53 N HN 0.352 nan 8.380 nan 0.000 0.513 54 T N -3.679 110.864 114.554 -0.019 0.000 2.962 54 T HA 0.034 4.383 4.350 -0.000 0.000 0.270 54 T C 1.072 175.760 174.700 -0.019 0.000 1.088 54 T CA 0.739 62.826 62.100 -0.022 0.000 1.127 54 T CB 0.058 68.909 68.868 -0.029 0.000 0.883 54 T HN 0.143 nan 8.240 nan 0.000 0.493 55 A N 0.512 123.322 122.820 -0.016 0.000 2.855 55 A HA 0.750 5.070 4.320 -0.000 0.000 0.301 55 A C 1.171 178.747 177.584 -0.014 0.000 1.076 55 A CA -0.087 51.942 52.037 -0.013 0.000 1.004 55 A CB -0.723 18.271 19.000 -0.010 0.000 1.152 55 A HN 1.037 nan 8.150 nan 0.000 0.531 56 G N -0.635 108.154 108.800 -0.018 0.000 2.575 56 G HA2 -0.337 3.622 3.960 -0.000 0.000 0.267 56 G HA3 -0.337 3.622 3.960 -0.000 0.000 0.267 56 G C 1.035 175.916 174.900 -0.032 0.000 1.264 56 G CA 0.068 45.153 45.100 -0.025 0.000 0.935 56 G HN 0.898 nan 8.290 nan 0.000 0.568 57 c N 0.205 118.775 118.600 -0.050 0.000 2.456 57 c HA 0.135 4.705 4.570 -0.000 0.000 0.279 57 c C 3.100 177.151 174.090 -0.065 0.000 1.427 57 c CA 1.668 57.949 56.329 -0.081 0.000 1.778 57 c CB -1.581 40.854 42.510 -0.125 0.000 1.842 57 c HN 0.835 nan 8.230 nan 0.000 0.531 58 T N 1.656 116.193 114.554 -0.029 0.000 2.803 58 T HA -0.140 4.210 4.350 -0.000 0.000 0.269 58 T C 1.808 176.526 174.700 0.030 0.000 1.052 58 T CA 1.980 64.082 62.100 0.003 0.000 1.136 58 T CB -0.295 68.577 68.868 0.008 0.000 0.864 58 T HN 0.782 nan 8.240 nan 0.000 0.467 59 S N 0.849 116.564 115.700 0.024 0.000 2.631 59 S HA 0.416 4.886 4.470 -0.000 0.000 0.217 59 S C 2.030 176.703 174.600 0.121 0.000 0.958 59 S CA 0.250 58.479 58.200 0.048 0.000 0.920 59 S CB -0.128 63.076 63.200 0.006 0.000 0.776 59 S HN 0.456 nan 8.310 nan 0.000 0.517 60 A N 1.490 124.373 122.820 0.105 0.000 2.119 60 A HA 0.502 4.822 4.320 -0.000 0.000 0.217 60 A C 1.552 179.325 177.584 0.316 0.000 1.153 60 A CA 0.655 52.787 52.037 0.157 0.000 0.692 60 A CB -1.174 17.810 19.000 -0.027 0.000 0.799 60 A HN 1.447 nan 8.150 nan 0.000 0.458 61 G N -1.132 107.872 108.800 0.339 0.000 2.725 61 G HA2 -0.114 3.846 3.960 -0.000 0.000 0.220 61 G HA3 -0.114 3.846 3.960 -0.000 0.000 0.220 61 G C -2.595 172.492 174.900 0.312 0.000 1.357 61 G CA -0.294 45.016 45.100 0.351 0.000 0.866 61 G HN 0.460 nan 8.290 nan 0.000 0.548 62 P HA 0.266 nan 4.420 nan 0.000 0.297 62 P C -0.094 177.083 177.300 -0.204 0.000 1.303 62 P CA -0.405 62.667 63.100 -0.046 0.000 0.753 62 P CB 0.336 31.932 31.700 -0.173 0.000 1.281 63 H N -1.210 117.507 119.070 -0.587 0.000 2.897 63 H HA 0.041 4.598 4.556 0.000 0.000 0.347 63 H C 0.138 175.253 175.328 -0.355 0.000 1.068 63 H CA -0.723 54.959 56.048 -0.610 0.000 1.426 63 H CB -0.129 29.332 29.762 -0.501 0.000 1.410 63 H HN 0.266 nan 8.280 nan 0.000 0.597 64 F N 3.460 123.274 119.950 -0.227 0.000 2.569 64 F HA -0.078 4.448 4.527 -0.001 0.000 0.395 64 F C 0.333 176.006 175.800 -0.212 0.000 1.028 64 F CA -0.273 57.598 58.000 -0.215 0.000 1.158 64 F CB -0.222 38.688 39.000 -0.149 0.000 1.023 64 F HN 0.511 nan 8.300 nan 0.000 0.547 65 N N 8.047 126.518 118.700 -0.383 0.000 2.703 65 N HA 0.303 5.043 4.740 -0.000 0.000 0.283 65 N C -2.006 173.257 175.510 -0.410 0.000 1.851 65 N CA -1.566 51.241 53.050 -0.405 0.000 0.826 65 N CB 0.505 38.780 38.487 -0.354 0.000 1.239 65 N HN 0.250 nan 8.380 nan 0.000 0.495 66 P HA -0.095 nan 4.420 nan 0.000 0.218 66 P C 0.862 178.028 177.300 -0.223 0.000 1.149 66 P CA 0.858 63.712 63.100 -0.410 0.000 0.817 66 P CB 0.486 31.878 31.700 -0.514 0.000 0.785 67 L N -0.637 120.440 121.223 -0.244 0.000 2.612 67 L HA 0.114 4.454 4.340 -0.000 0.000 0.230 67 L C 0.319 177.146 176.870 -0.072 0.000 1.140 67 L CA -0.047 54.725 54.840 -0.114 0.000 0.896 67 L CB -0.866 41.132 42.059 -0.102 0.000 1.065 67 L HN -0.122 nan 8.230 nan 0.000 0.447 68 S N 0.872 116.526 115.700 -0.077 0.000 3.572 68 S HA -0.173 4.297 4.470 -0.000 0.000 0.394 68 S C 0.351 174.948 174.600 -0.006 0.000 0.923 68 S CA 0.683 58.862 58.200 -0.035 0.000 1.291 68 S CB -1.093 62.091 63.200 -0.027 0.000 0.914 68 S HN 0.532 nan 8.310 nan 0.000 0.545 69 R N 0.239 120.756 120.500 0.028 0.000 2.943 69 R HA 0.567 4.907 4.340 -0.000 0.000 0.246 69 R C -0.099 176.226 176.300 0.043 0.000 1.201 69 R CA -1.200 54.910 56.100 0.016 0.000 1.056 69 R CB 0.628 30.911 30.300 -0.027 0.000 1.243 69 R HN 0.016 nan 8.270 nan 0.000 0.498 70 K N 0.952 121.313 120.400 -0.066 0.000 2.090 70 K HA 0.158 4.478 4.320 -0.000 0.000 0.250 70 K C -0.145 176.169 176.600 -0.477 0.000 1.004 70 K CA -0.493 55.718 56.287 -0.126 0.000 0.919 70 K CB 0.500 32.949 32.500 -0.086 0.000 1.045 70 K HN 0.504 nan 8.250 nan 0.000 0.471 71 H N -0.885 117.782 119.070 -0.672 0.000 2.707 71 H HA 0.394 4.950 4.556 0.001 0.000 0.359 71 H C 0.153 175.281 175.328 -0.333 0.000 1.113 71 H CA 1.050 56.619 56.048 -0.798 0.000 1.422 71 H CB 0.575 30.138 29.762 -0.331 0.000 1.443 71 H HN 0.693 nan 8.280 nan 0.000 0.591 72 G N 1.532 109.771 108.800 -0.935 0.000 2.682 72 G HA2 0.476 4.436 3.960 -0.000 0.000 0.303 72 G HA3 0.476 4.436 3.960 -0.000 0.000 0.303 72 G C -0.452 174.154 174.900 -0.489 0.000 1.341 72 G CA -0.517 44.269 45.100 -0.525 0.000 0.784 72 G HN 0.888 nan 8.290 nan 0.000 0.497 73 G N -0.655 108.011 108.800 -0.223 0.000 2.562 73 G HA2 0.545 4.505 3.960 -0.000 0.000 0.275 73 G HA3 0.545 4.505 3.960 -0.000 0.000 0.275 73 G C -0.755 174.091 174.900 -0.089 0.000 1.196 73 G CA -0.708 44.323 45.100 -0.115 0.000 0.908 73 G HN 0.374 nan 8.290 nan 0.000 0.524 74 P HA -0.066 nan 4.420 nan 0.000 0.219 74 P C 0.870 178.165 177.300 -0.009 0.000 1.146 74 P CA 1.064 64.162 63.100 -0.003 0.000 0.808 74 P CB 0.334 32.057 31.700 0.038 0.000 0.779 75 K N -0.125 120.267 120.400 -0.012 0.000 2.410 75 K HA 0.183 4.502 4.320 -0.000 0.000 0.200 75 K C 0.250 176.836 176.600 -0.023 0.000 1.023 75 K CA -0.044 56.237 56.287 -0.009 0.000 1.149 75 K CB 0.011 32.510 32.500 -0.001 0.000 0.859 75 K HN 0.246 nan 8.250 nan 0.000 0.514 76 D N 1.290 121.664 120.400 -0.044 0.000 2.283 76 D HA 0.057 4.697 4.640 -0.000 0.000 0.248 76 D C 1.241 177.509 176.300 -0.052 0.000 1.072 76 D CA -0.147 53.821 54.000 -0.054 0.000 0.929 76 D CB 1.421 42.171 40.800 -0.083 0.000 1.182 76 D HN -0.095 nan 8.370 nan 0.000 0.433 77 E N 0.744 120.917 120.200 -0.045 0.000 2.031 77 E HA -0.139 4.211 4.350 -0.000 0.000 0.193 77 E C 0.286 176.854 176.600 -0.053 0.000 0.994 77 E CA 1.048 57.425 56.400 -0.039 0.000 0.800 77 E CB 0.205 29.886 29.700 -0.031 0.000 0.752 77 E HN 0.485 nan 8.360 nan 0.000 0.447 78 E N 1.164 121.322 120.200 -0.071 0.000 2.115 78 E HA 0.214 4.564 4.350 -0.000 0.000 0.282 78 E C -0.284 176.227 176.600 -0.148 0.000 0.987 78 E CA -0.174 56.170 56.400 -0.093 0.000 0.797 78 E CB 0.644 30.293 29.700 -0.085 0.000 1.086 78 E HN 0.120 nan 8.360 nan 0.000 0.397 79 R N 1.994 122.398 120.500 -0.159 0.000 2.733 79 R HA 0.410 4.750 4.340 -0.000 0.000 0.272 79 R C -0.901 175.307 176.300 -0.155 0.000 1.029 79 R CA -0.898 55.062 56.100 -0.234 0.000 0.888 79 R CB 0.924 31.121 30.300 -0.172 0.000 1.251 79 R HN 0.372 nan 8.270 nan 0.000 0.464 80 H N -0.444 118.573 119.070 -0.089 0.000 2.505 80 H HA 0.159 4.715 4.556 -0.000 0.000 0.351 80 H C 1.022 176.271 175.328 -0.132 0.000 1.151 80 H CA -0.772 55.220 56.048 -0.094 0.000 1.339 80 H CB 1.895 31.668 29.762 0.019 0.000 1.483 80 H HN 0.271 nan 8.280 nan 0.000 0.558 81 V N 2.379 122.212 119.914 -0.136 0.000 2.392 81 V HA -0.213 3.906 4.120 -0.000 0.000 0.249 81 V C 2.175 178.272 176.094 0.004 0.000 1.059 81 V CA 2.356 64.537 62.300 -0.198 0.000 1.051 81 V CB -0.611 30.870 31.823 -0.570 0.000 0.658 81 V HN 1.062 nan 8.190 nan 0.000 0.455 82 G N -0.756 108.095 108.800 0.084 0.000 3.124 82 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.212 82 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.212 82 G C 0.016 174.986 174.900 0.117 0.000 1.181 82 G CA -0.177 45.010 45.100 0.146 0.000 0.803 82 G HN 0.422 nan 8.290 nan 0.000 0.529 83 D N 1.182 121.661 120.400 0.131 0.000 2.374 83 D HA 0.304 4.944 4.640 -0.000 0.000 0.240 83 D C 0.646 177.019 176.300 0.122 0.000 1.229 83 D CA 0.175 54.274 54.000 0.166 0.000 0.895 83 D CB 1.248 42.087 40.800 0.065 0.000 1.046 83 D HN 0.116 nan 8.370 nan 0.000 0.498 84 L N 1.648 122.951 121.223 0.133 0.000 2.416 84 L HA 0.510 4.850 4.340 -0.000 0.000 0.263 84 L C 1.222 178.193 176.870 0.168 0.000 1.065 84 L CA -1.216 53.702 54.840 0.129 0.000 0.798 84 L CB 0.962 43.076 42.059 0.092 0.000 1.267 84 L HN 0.224 nan 8.230 nan 0.000 0.467 85 R N 0.220 120.824 120.500 0.174 0.000 2.615 85 R HA 0.226 4.566 4.340 -0.000 0.000 0.270 85 R C -0.404 175.985 176.300 0.148 0.000 1.081 85 R CA -0.738 55.442 56.100 0.132 0.000 1.154 85 R CB 0.268 30.623 30.300 0.092 0.000 1.063 85 R HN 0.495 nan 8.270 nan 0.000 0.519 86 N N 0.707 119.461 118.700 0.091 0.000 2.345 86 N HA -0.018 4.722 4.740 -0.000 0.000 0.243 86 N C 0.087 175.594 175.510 -0.005 0.000 1.246 86 N CA 0.274 53.356 53.050 0.054 0.000 0.863 86 N CB 0.969 39.472 38.487 0.027 0.000 1.096 86 N HN 0.476 nan 8.380 nan 0.000 0.446 87 V N -0.396 119.467 119.914 -0.084 0.000 2.837 87 V HA 0.530 4.650 4.120 -0.000 0.000 0.310 87 V C 0.358 176.418 176.094 -0.058 0.000 1.059 87 V CA -0.545 61.650 62.300 -0.175 0.000 1.004 87 V CB 1.633 33.181 31.823 -0.457 0.000 1.045 87 V HN 0.491 nan 8.190 nan 0.000 0.465 88 T N 3.327 117.850 114.554 -0.052 0.000 2.772 88 T HA 0.734 5.083 4.350 -0.000 0.000 0.288 88 T C 0.025 174.730 174.700 0.008 0.000 0.994 88 T CA 0.117 62.211 62.100 -0.010 0.000 0.951 88 T CB 1.105 69.963 68.868 -0.017 0.000 0.933 88 T HN 1.297 nan 8.240 nan 0.000 0.447 89 A N 3.555 126.412 122.820 0.063 0.000 2.301 89 A HA 0.641 4.961 4.320 -0.000 0.000 0.312 89 A C 0.294 177.897 177.584 0.031 0.000 1.182 89 A CA -0.889 51.179 52.037 0.052 0.000 0.826 89 A CB 0.297 19.362 19.000 0.109 0.000 1.134 89 A HN 0.869 nan 8.150 nan 0.000 0.501 90 D N 1.777 122.184 120.400 0.012 0.000 2.478 90 D HA 0.208 4.848 4.640 -0.000 0.000 0.269 90 D C 0.810 177.117 176.300 0.012 0.000 1.232 90 D CA -0.494 53.511 54.000 0.008 0.000 1.059 90 D CB 0.469 41.270 40.800 0.001 0.000 1.104 90 D HN 0.225 nan 8.370 nan 0.000 0.566 91 K N -0.316 120.089 120.400 0.008 0.000 2.113 91 K HA -0.124 4.195 4.320 -0.000 0.000 0.208 91 K C 0.976 177.580 176.600 0.007 0.000 1.047 91 K CA 1.278 57.570 56.287 0.008 0.000 0.928 91 K CB -0.447 32.056 32.500 0.005 0.000 0.716 91 K HN 0.521 nan 8.250 nan 0.000 0.446 92 D N -0.391 120.011 120.400 0.003 0.000 2.363 92 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 92 D C 1.004 177.302 176.300 -0.002 0.000 1.020 92 D CA 0.849 54.849 54.000 -0.000 0.000 0.892 92 D CB 0.167 40.966 40.800 -0.003 0.000 0.900 92 D HN 0.382 nan 8.370 nan 0.000 0.531 93 G N 0.521 109.323 108.800 0.002 0.000 2.137 93 G HA2 -0.256 3.704 3.960 -0.000 0.000 0.237 93 G HA3 -0.256 3.704 3.960 -0.000 0.000 0.237 93 G C 0.139 175.027 174.900 -0.020 0.000 1.002 93 G CA 0.065 45.163 45.100 -0.002 0.000 0.702 93 G HN 0.297 nan 8.290 nan 0.000 0.515 94 V N 0.466 120.370 119.914 -0.016 0.000 2.459 94 V HA 0.800 4.919 4.120 -0.000 0.000 0.295 94 V C 0.502 176.579 176.094 -0.028 0.000 1.029 94 V CA -0.120 62.164 62.300 -0.027 0.000 0.874 94 V CB 1.783 33.594 31.823 -0.020 0.000 0.985 94 V HN 1.181 nan 8.190 nan 0.000 0.438 95 A N 3.665 126.455 122.820 -0.051 0.000 2.267 95 A HA 0.595 4.915 4.320 -0.000 0.000 0.315 95 A C -0.517 177.027 177.584 -0.068 0.000 1.297 95 A CA -0.605 51.394 52.037 -0.064 0.000 0.865 95 A CB 0.239 19.177 19.000 -0.103 0.000 1.165 95 A HN 0.751 nan 8.150 nan 0.000 0.513 96 D N 2.671 123.047 120.400 -0.040 0.000 2.396 96 D HA 0.334 4.974 4.640 -0.000 0.000 0.225 96 D C -0.264 176.025 176.300 -0.019 0.000 1.121 96 D CA 0.232 54.221 54.000 -0.018 0.000 0.853 96 D CB 1.738 42.540 40.800 0.004 0.000 1.043 96 D HN 0.211 nan 8.370 nan 0.000 0.500 97 V N 1.718 121.617 119.914 -0.024 0.000 2.509 97 V HA 0.398 4.518 4.120 -0.000 0.000 0.284 97 V C 0.534 176.676 176.094 0.081 0.000 1.047 97 V CA -0.309 61.980 62.300 -0.019 0.000 0.952 97 V CB 1.685 33.447 31.823 -0.103 0.000 0.988 97 V HN 0.499 nan 8.190 nan 0.000 0.469 98 S N 5.455 121.202 115.700 0.078 0.000 2.423 98 S HA 0.605 5.074 4.470 -0.000 0.000 0.213 98 S C -1.028 173.626 174.600 0.090 0.000 1.131 98 S CA -0.420 57.849 58.200 0.114 0.000 1.155 98 S CB -0.048 63.190 63.200 0.063 0.000 1.202 98 S HN 0.537 nan 8.310 nan 0.000 0.441 99 I N 2.525 123.167 120.570 0.119 0.000 2.740 99 I HA 0.557 4.727 4.170 -0.000 0.000 0.303 99 I C -0.194 175.989 176.117 0.110 0.000 1.044 99 I CA -0.735 60.629 61.300 0.107 0.000 1.064 99 I CB 2.223 40.304 38.000 0.135 0.000 1.249 99 I HN 0.506 nan 8.210 nan 0.000 0.433 100 E N 3.449 123.703 120.200 0.091 0.000 2.199 100 E HA 0.392 4.742 4.350 -0.000 0.000 0.265 100 E C -1.862 174.792 176.600 0.090 0.000 0.882 100 E CA -0.545 55.909 56.400 0.091 0.000 0.759 100 E CB 1.953 31.691 29.700 0.064 0.000 1.148 100 E HN 0.574 nan 8.360 nan 0.000 0.412 101 D N 1.820 122.285 120.400 0.107 0.000 2.787 101 D HA 0.262 4.902 4.640 -0.000 0.000 0.246 101 D C -0.489 175.871 176.300 0.101 0.000 1.150 101 D CA -0.441 53.620 54.000 0.101 0.000 0.864 101 D CB 1.855 42.725 40.800 0.116 0.000 1.481 101 D HN 0.219 nan 8.370 nan 0.000 0.509 102 S N 1.486 117.235 115.700 0.082 0.000 2.577 102 S HA 0.075 4.545 4.470 -0.000 0.000 0.219 102 S C 1.324 175.979 174.600 0.091 0.000 0.962 102 S CA -0.228 58.019 58.200 0.079 0.000 0.921 102 S CB 0.426 63.661 63.200 0.058 0.000 0.789 102 S HN 0.415 nan 8.310 nan 0.000 0.497 103 V N 1.836 121.811 119.914 0.101 0.000 2.672 103 V HA 0.201 4.321 4.120 -0.000 0.000 0.242 103 V C 1.123 177.322 176.094 0.176 0.000 1.059 103 V CA 0.394 62.767 62.300 0.122 0.000 1.081 103 V CB -0.327 31.535 31.823 0.065 0.000 0.752 103 V HN 0.533 nan 8.190 nan 0.000 0.472 104 I N -1.024 119.640 120.570 0.157 0.000 3.269 104 I HA 0.518 4.687 4.170 -0.000 0.000 0.287 104 I C 0.168 176.395 176.117 0.184 0.000 1.152 104 I CA 0.302 61.717 61.300 0.191 0.000 1.263 104 I CB 0.851 38.960 38.000 0.182 0.000 1.439 104 I HN 0.170 nan 8.210 nan 0.000 0.637 105 S N 1.404 117.207 115.700 0.172 0.000 2.547 105 S HA 0.464 4.934 4.470 -0.000 0.000 0.270 105 S C -0.289 174.352 174.600 0.068 0.000 1.150 105 S CA -0.851 57.422 58.200 0.121 0.000 0.850 105 S CB 1.445 64.713 63.200 0.113 0.000 1.118 105 S HN 0.696 nan 8.310 nan 0.000 0.461 106 L N 2.010 123.260 121.223 0.045 0.000 2.628 106 L HA 0.437 4.777 4.340 -0.000 0.000 0.229 106 L C 0.494 177.366 176.870 0.003 0.000 1.137 106 L CA 0.089 54.928 54.840 -0.002 0.000 0.909 106 L CB 0.550 42.616 42.059 0.012 0.000 1.137 106 L HN 0.503 nan 8.230 nan 0.000 0.470 107 S N -1.351 114.363 115.700 0.023 0.000 2.547 107 S HA 0.736 5.205 4.470 -0.000 0.000 0.270 107 S C -0.011 174.602 174.600 0.022 0.000 1.150 107 S CA 0.157 58.367 58.200 0.017 0.000 0.850 107 S CB 1.872 65.081 63.200 0.016 0.000 1.118 107 S HN 0.466 nan 8.310 nan 0.000 0.461 108 G N 3.195 112.004 108.800 0.015 0.000 2.503 108 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.235 108 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.235 108 G C -0.074 174.846 174.900 0.032 0.000 1.179 108 G CA 0.608 45.713 45.100 0.007 0.000 0.944 108 G HN 0.612 nan 8.290 nan 0.000 0.580 109 D N -0.158 120.252 120.400 0.016 0.000 2.202 109 D HA 0.067 4.707 4.640 -0.000 0.000 0.214 109 D C 1.694 178.159 176.300 0.276 0.000 0.967 109 D CA 1.190 55.245 54.000 0.092 0.000 0.871 109 D CB -0.312 40.502 40.800 0.023 0.000 1.020 109 D HN 0.644 nan 8.370 nan 0.000 0.474 110 H N -0.012 119.133 119.070 0.126 0.000 2.612 110 H HA 0.117 4.672 4.556 -0.002 0.000 0.285 110 H C 0.529 176.045 175.328 0.314 0.000 1.066 110 H CA -0.810 55.374 56.048 0.228 0.000 1.180 110 H CB -0.108 29.707 29.762 0.088 0.000 1.312 110 H HN 0.022 nan 8.280 nan 0.000 0.606 111 C N 2.088 121.556 119.300 0.280 0.000 2.634 111 C HA 0.004 4.464 4.460 -0.000 0.000 0.418 111 C C 2.058 177.029 174.990 -0.032 0.000 1.373 111 C CA -0.267 58.810 59.018 0.099 0.000 1.756 111 C CB -1.232 26.529 27.740 0.035 0.000 2.589 111 C HN 0.712 nan 8.230 nan 0.000 0.602 112 I N 4.274 124.766 120.570 -0.130 0.000 3.956 112 I HA 0.338 4.508 4.170 -0.000 0.000 0.333 112 I C 0.527 176.445 176.117 -0.332 0.000 1.302 112 I CA -0.103 61.003 61.300 -0.324 0.000 1.122 112 I CB -0.355 37.474 38.000 -0.284 0.000 1.013 112 I HN 0.474 nan 8.210 nan 0.000 0.405 113 I N 3.653 124.075 120.570 -0.246 0.000 2.683 113 I HA 0.154 4.323 4.170 -0.000 0.000 0.286 113 I C 1.427 177.436 176.117 -0.180 0.000 1.175 113 I CA 1.408 62.580 61.300 -0.213 0.000 1.429 113 I CB 0.560 38.475 38.000 -0.142 0.000 1.371 113 I HN 0.566 nan 8.210 nan 0.000 0.569 114 G N 5.171 113.874 108.800 -0.162 0.000 2.176 114 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.232 114 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.232 114 G C 0.353 175.173 174.900 -0.133 0.000 0.986 114 G CA -0.435 44.593 45.100 -0.118 0.000 0.643 114 G HN 0.582 nan 8.290 nan 0.000 0.522 115 R N -0.224 120.152 120.500 -0.206 0.000 2.810 115 R HA 0.693 5.033 4.340 -0.000 0.000 0.245 115 R C -0.459 175.757 176.300 -0.141 0.000 1.168 115 R CA -0.343 55.629 56.100 -0.214 0.000 1.096 115 R CB 0.780 30.834 30.300 -0.409 0.000 1.259 115 R HN 0.105 nan 8.270 nan 0.000 0.518 116 T N 1.586 116.089 114.554 -0.084 0.000 2.829 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.282 116 T C -0.863 173.827 174.700 -0.016 0.000 0.990 116 T CA -0.557 61.519 62.100 -0.041 0.000 1.028 116 T CB 1.010 69.867 68.868 -0.018 0.000 0.951 116 T HN 0.135 nan 8.240 nan 0.000 0.460 117 L N 5.038 126.251 121.223 -0.017 0.000 2.289 117 L HA 0.705 5.044 4.340 -0.000 0.000 0.285 117 L C -1.000 175.875 176.870 0.009 0.000 1.049 117 L CA -0.231 54.604 54.840 -0.007 0.000 0.804 117 L CB 0.996 43.078 42.059 0.038 0.000 1.195 117 L HN 0.417 nan 8.230 nan 0.000 0.428 118 V N 5.459 125.396 119.914 0.038 0.000 2.656 118 V HA 0.556 4.675 4.120 -0.000 0.000 0.307 118 V C -0.714 175.471 176.094 0.152 0.000 1.051 118 V CA -0.792 61.510 62.300 0.003 0.000 0.893 118 V CB 1.972 33.677 31.823 -0.196 0.000 0.999 118 V HN 0.564 nan 8.190 nan 0.000 0.426 119 V N 4.491 124.454 119.914 0.082 0.000 2.495 119 V HA 0.593 4.713 4.120 -0.000 0.000 0.298 119 V C -0.438 175.661 176.094 0.008 0.000 1.031 119 V CA -0.237 62.169 62.300 0.177 0.000 0.871 119 V CB 1.529 33.420 31.823 0.114 0.000 0.988 119 V HN 0.933 nan 8.190 nan 0.000 0.432 120 H N 3.541 122.703 119.070 0.153 0.000 2.559 120 H HA 0.306 4.862 4.556 -0.001 0.000 0.343 120 H C 0.588 176.057 175.328 0.234 0.000 1.209 120 H CA -0.021 56.132 56.048 0.175 0.000 1.287 120 H CB 2.002 31.892 29.762 0.214 0.000 1.650 120 H HN 0.825 nan 8.280 nan 0.000 0.567 121 E N 1.121 121.520 120.200 0.332 0.000 2.072 121 E HA -0.086 4.263 4.350 -0.000 0.000 0.191 121 E C -0.318 176.454 176.600 0.287 0.000 0.985 121 E CA 1.073 57.642 56.400 0.283 0.000 0.801 121 E CB 0.382 30.189 29.700 0.178 0.000 0.750 121 E HN 0.442 nan 8.360 nan 0.000 0.452 122 K N -0.467 120.057 120.400 0.207 0.000 2.316 122 K HA 0.594 4.913 4.320 -0.000 0.000 0.234 122 K C -0.710 175.908 176.600 0.030 0.000 1.054 122 K CA -0.633 55.695 56.287 0.068 0.000 0.879 122 K CB 1.384 33.920 32.500 0.061 0.000 1.252 122 K HN 0.038 nan 8.250 nan 0.000 0.471 123 A N 0.872 123.676 122.820 -0.028 0.000 2.386 123 A HA 0.074 4.393 4.320 -0.000 0.000 0.248 123 A C -0.446 177.162 177.584 0.040 0.000 1.082 123 A CA -0.098 51.930 52.037 -0.015 0.000 0.789 123 A CB 0.152 19.133 19.000 -0.032 0.000 1.025 123 A HN 0.682 nan 8.150 nan 0.000 0.490 124 D N 0.655 121.100 120.400 0.074 0.000 2.277 124 D HA 0.155 4.795 4.640 -0.000 0.000 0.249 124 D C 0.052 176.428 176.300 0.126 0.000 1.134 124 D CA -0.192 53.894 54.000 0.143 0.000 0.863 124 D CB 1.114 42.065 40.800 0.252 0.000 1.143 124 D HN 0.520 nan 8.370 nan 0.000 0.458 125 D N 3.724 124.194 120.400 0.117 0.000 2.336 125 D HA -0.046 4.594 4.640 -0.000 0.000 0.229 125 D C 1.272 177.636 176.300 0.107 0.000 1.061 125 D CA -0.077 53.977 54.000 0.089 0.000 0.875 125 D CB -0.522 40.314 40.800 0.059 0.000 0.904 125 D HN 0.562 nan 8.370 nan 0.000 0.525 126 L N -1.770 119.561 121.223 0.180 0.000 4.429 126 L HA -0.246 4.094 4.340 -0.000 0.000 0.422 126 L C 1.414 178.317 176.870 0.054 0.000 1.149 126 L CA 0.260 55.156 54.840 0.093 0.000 0.972 126 L CB -2.211 39.863 42.059 0.025 0.000 2.059 126 L HN 0.414 nan 8.230 nan 0.000 0.870 127 G N -0.454 108.450 108.800 0.173 0.000 2.159 127 G HA2 -0.318 3.642 3.960 -0.000 0.000 0.256 127 G HA3 -0.318 3.642 3.960 -0.000 0.000 0.256 127 G C 0.593 175.516 174.900 0.038 0.000 0.977 127 G CA 0.624 45.789 45.100 0.109 0.000 0.652 127 G HN 0.515 nan 8.290 nan 0.000 0.531 128 K N 0.593 121.014 120.400 0.035 0.000 2.410 128 K HA 0.349 4.669 4.320 -0.000 0.000 0.200 128 K C 1.704 178.315 176.600 0.018 0.000 1.023 128 K CA 0.155 56.452 56.287 0.016 0.000 1.149 128 K CB 0.616 33.123 32.500 0.011 0.000 0.859 128 K HN 0.400 nan 8.250 nan 0.000 0.514 129 G N 0.060 108.875 108.800 0.025 0.000 2.653 129 G HA2 0.200 4.160 3.960 -0.000 0.000 0.265 129 G HA3 0.200 4.160 3.960 -0.000 0.000 0.265 129 G C 0.439 175.346 174.900 0.012 0.000 1.237 129 G CA -0.483 44.628 45.100 0.019 0.000 0.946 129 G HN 0.234 nan 8.290 nan 0.000 0.522 130 G N 0.073 108.879 108.800 0.009 0.000 3.814 130 G HA2 0.387 4.347 3.960 -0.000 0.000 0.293 130 G HA3 0.387 4.347 3.960 -0.000 0.000 0.293 130 G C 0.214 175.117 174.900 0.005 0.000 1.243 130 G CA -0.255 44.848 45.100 0.006 0.000 1.053 130 G HN 0.816 nan 8.290 nan 0.000 0.562 131 N N -1.583 117.120 118.700 0.005 0.000 3.039 131 N HA 0.148 4.888 4.740 -0.000 0.000 0.257 131 N C 0.402 175.912 175.510 -0.000 0.000 1.497 131 N CA -0.643 52.409 53.050 0.002 0.000 0.861 131 N CB 1.234 39.723 38.487 0.002 0.000 1.479 131 N HN -0.102 nan 8.380 nan 0.000 0.547 132 E N 0.745 120.943 120.200 -0.002 0.000 2.023 132 E HA -0.247 4.102 4.350 -0.000 0.000 0.196 132 E C 1.406 177.999 176.600 -0.011 0.000 1.003 132 E CA 2.103 58.500 56.400 -0.006 0.000 0.809 132 E CB -0.203 29.494 29.700 -0.006 0.000 0.755 132 E HN 0.719 nan 8.360 nan 0.000 0.449 133 E N -0.195 119.995 120.200 -0.015 0.000 2.273 133 E HA -0.204 4.146 4.350 -0.000 0.000 0.198 133 E C 1.873 178.448 176.600 -0.042 0.000 1.002 133 E CA 1.265 57.646 56.400 -0.031 0.000 0.828 133 E CB -0.496 29.189 29.700 -0.025 0.000 0.747 133 E HN 0.212 nan 8.360 nan 0.000 0.491 134 S N -0.959 114.731 115.700 -0.016 0.000 2.383 134 S HA -0.178 4.292 4.470 -0.000 0.000 0.229 134 S C 1.980 176.597 174.600 0.028 0.000 1.030 134 S CA 1.917 60.120 58.200 0.004 0.000 1.002 134 S CB -0.696 62.518 63.200 0.022 0.000 0.829 134 S HN 0.615 nan 8.310 nan 0.000 0.467 135 T N -1.813 112.749 114.554 0.014 0.000 3.118 135 T HA 0.208 4.558 4.350 -0.000 0.000 0.260 135 T C 1.427 176.143 174.700 0.027 0.000 1.139 135 T CA 0.462 62.577 62.100 0.024 0.000 1.085 135 T CB -0.071 68.799 68.868 0.002 0.000 0.934 135 T HN 0.424 nan 8.240 nan 0.000 0.518 136 K N 0.629 121.010 120.400 -0.033 0.000 2.325 136 K HA 0.123 4.443 4.320 -0.000 0.000 0.203 136 K C 2.183 178.583 176.600 -0.333 0.000 1.128 136 K CA 1.135 57.373 56.287 -0.082 0.000 0.931 136 K CB 0.483 32.925 32.500 -0.098 0.000 1.125 136 K HN 0.460 nan 8.250 nan 0.000 0.487 137 T N -3.494 110.816 114.554 -0.406 0.000 3.004 137 T HA 0.219 4.569 4.350 -0.000 0.000 0.266 137 T C 1.264 175.644 174.700 -0.533 0.000 0.986 137 T CA 0.499 62.254 62.100 -0.575 0.000 0.902 137 T CB 1.014 69.716 68.868 -0.277 0.000 1.118 137 T HN 0.297 nan 8.240 nan 0.000 0.522 138 G N 2.691 111.259 108.800 -0.387 0.000 2.155 138 G HA2 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G HA3 -0.336 3.624 3.960 -0.000 0.000 0.257 138 G C 0.390 175.272 174.900 -0.029 0.000 0.983 138 G CA 0.126 45.168 45.100 -0.097 0.000 0.676 138 G HN 0.659 nan 8.290 nan 0.000 0.528 139 N N -2.048 116.618 118.700 -0.057 0.000 2.721 139 N HA -0.272 4.468 4.740 -0.000 0.000 0.249 139 N C 1.421 176.938 175.510 0.012 0.000 1.072 139 N CA 1.474 54.518 53.050 -0.010 0.000 0.710 139 N CB -1.352 37.139 38.487 0.008 0.000 0.993 139 N HN 1.566 nan 8.380 nan 0.000 0.547 140 A N -0.125 122.684 122.820 -0.018 0.000 2.209 140 A HA 0.374 4.694 4.320 -0.000 0.000 0.212 140 A C 1.597 179.257 177.584 0.127 0.000 1.158 140 A CA 1.667 53.698 52.037 -0.010 0.000 0.742 140 A CB -0.313 18.527 19.000 -0.266 0.000 0.790 140 A HN 1.228 nan 8.150 nan 0.000 0.472 141 G N -0.505 108.378 108.800 0.140 0.000 2.645 141 G HA2 -0.093 3.867 3.960 -0.000 0.000 0.239 141 G HA3 -0.093 3.867 3.960 -0.000 0.000 0.239 141 G C 0.371 175.454 174.900 0.306 0.000 1.331 141 G CA 0.353 45.565 45.100 0.186 0.000 0.890 141 G HN 1.805 nan 8.290 nan 0.000 0.572 142 S N -0.400 115.425 115.700 0.209 0.000 2.580 142 S HA 0.470 4.940 4.470 -0.000 0.000 0.266 142 S C 0.537 175.209 174.600 0.120 0.000 1.354 142 S CA 0.628 58.924 58.200 0.159 0.000 1.008 142 S CB 0.734 63.985 63.200 0.085 0.000 0.898 142 S HN 0.820 nan 8.310 nan 0.000 0.555 143 R N 1.531 122.013 120.500 -0.030 0.000 2.202 143 R HA 0.355 4.695 4.340 -0.000 0.000 0.334 143 R C 0.548 176.776 176.300 -0.119 0.000 1.036 143 R CA -0.332 55.630 56.100 -0.230 0.000 0.878 143 R CB 0.484 30.629 30.300 -0.258 0.000 1.067 143 R HN 0.649 nan 8.270 nan 0.000 0.457 144 L N 1.544 122.704 121.223 -0.105 0.000 2.209 144 L HA 0.202 4.542 4.340 -0.000 0.000 0.207 144 L C 0.738 177.565 176.870 -0.073 0.000 1.094 144 L CA 0.523 55.323 54.840 -0.066 0.000 0.790 144 L CB 0.115 42.136 42.059 -0.063 0.000 0.932 144 L HN 0.675 nan 8.230 nan 0.000 0.447 145 A N -1.209 121.561 122.820 -0.084 0.000 2.597 145 A HA 0.600 4.919 4.320 -0.000 0.000 0.292 145 A C -1.227 176.323 177.584 -0.058 0.000 1.057 145 A CA -0.479 51.521 52.037 -0.061 0.000 0.674 145 A CB 1.028 20.000 19.000 -0.046 0.000 1.278 145 A HN 0.198 nan 8.150 nan 0.000 0.416 146 c N -1.156 117.418 118.600 -0.043 0.000 3.295 146 c HA 1.053 5.622 4.570 -0.000 0.000 0.341 146 c C 0.031 174.110 174.090 -0.019 0.000 1.418 146 c CA -0.116 56.191 56.329 -0.036 0.000 1.240 146 c CB 1.159 43.617 42.510 -0.086 0.000 1.562 146 c HN 2.673 nan 8.230 nan 0.000 0.457 147 G N -0.236 108.557 108.800 -0.012 0.000 2.616 147 G HA2 0.600 4.560 3.960 -0.000 0.000 0.294 147 G HA3 0.600 4.560 3.960 -0.000 0.000 0.294 147 G C -1.642 173.248 174.900 -0.017 0.000 1.489 147 G CA -0.405 44.690 45.100 -0.009 0.000 0.836 147 G HN 1.383 nan 8.290 nan 0.000 0.527 148 V N 1.801 121.700 119.914 -0.026 0.000 2.530 148 V HA 0.261 4.381 4.120 -0.000 0.000 0.282 148 V C 0.800 176.858 176.094 -0.061 0.000 1.048 148 V CA -0.318 61.955 62.300 -0.046 0.000 0.997 148 V CB 1.145 32.944 31.823 -0.040 0.000 0.987 148 V HN 0.554 nan 8.190 nan 0.000 0.477 149 I N 4.634 125.136 120.570 -0.114 0.000 2.505 149 I HA 0.342 4.512 4.170 -0.000 0.000 0.287 149 I C 1.044 177.074 176.117 -0.144 0.000 1.104 149 I CA 0.682 61.878 61.300 -0.174 0.000 1.387 149 I CB 0.338 38.111 38.000 -0.379 0.000 1.404 149 I HN 0.755 nan 8.210 nan 0.000 0.528 150 G N 6.518 115.262 108.800 -0.093 0.000 2.489 150 G HA2 0.672 4.632 3.960 -0.000 0.000 0.327 150 G HA3 0.672 4.632 3.960 -0.000 0.000 0.327 150 G C -0.471 174.394 174.900 -0.058 0.000 1.189 150 G CA -0.829 44.230 45.100 -0.069 0.000 0.962 150 G HN 0.462 nan 8.290 nan 0.000 0.486 151 I N 0.950 121.494 120.570 -0.044 0.000 2.588 151 I HA 0.383 4.553 4.170 -0.000 0.000 0.283 151 I C 0.903 177.015 176.117 -0.008 0.000 1.119 151 I CA 0.152 61.436 61.300 -0.026 0.000 1.419 151 I CB 1.265 39.253 38.000 -0.021 0.000 1.394 151 I HN 0.561 nan 8.210 nan 0.000 0.562 152 A N 0.000 122.824 122.820 0.007 0.000 2.254 152 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 152 A CA 0.000 52.047 52.037 0.017 0.000 0.836 152 A CB 0.000 19.014 19.000 0.024 0.000 0.831 152 A HN 0.000 nan 8.150 nan 0.000 0.486