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 1mbm_1_D DATA FIRST_RESID 9 DATA SEQUENCE RGNVGFVAGS SYGTGSVWTR NNEVVVLTAS HVVGRANMAT LKIGDAMLTL DATA SEQUENCE TFKKNGDFAE AVTTQSELPG NWPQLHFAQP TTGPASWCTA TGDEEGLLSG DATA SEQUENCE EVCLAWTTSG DSGSAVVQGD AVVGVHTGSN TSGVAYVTTP SGKLLGADTV DATA SEQUENCE TLSSLSKHFT GPLTSIPKDI PDNIIADVDA VPRSLAMLID GLSNR 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 9 R HA 0.000 nan 4.340 nan 0.000 0.208 9 R C 0.000 176.285 176.300 -0.024 0.000 0.893 9 R CA 0.000 56.088 56.100 -0.020 0.000 0.921 9 R CB 0.000 30.279 30.300 -0.036 0.000 0.687 10 G N 0.878 109.671 108.800 -0.011 0.000 2.509 10 G HA2 -0.215 3.744 3.960 -0.001 0.000 0.218 10 G HA3 -0.215 3.744 3.960 -0.001 0.000 0.218 10 G C 0.724 175.684 174.900 0.099 0.000 1.124 10 G CA 0.790 45.905 45.100 0.025 0.000 0.776 10 G HN 0.642 nan 8.290 nan 0.000 0.547 11 N N 0.141 118.853 118.700 0.020 0.000 2.276 11 N HA 0.067 4.806 4.740 -0.001 0.000 0.212 11 N C -0.410 174.980 175.510 -0.199 0.000 1.127 11 N CA -0.130 52.906 53.050 -0.024 0.000 0.834 11 N CB 0.475 38.841 38.487 -0.201 0.000 1.014 11 N HN 0.026 nan 8.380 nan 0.000 0.491 12 V N 0.432 120.269 119.914 -0.129 0.000 2.370 12 V HA 0.755 4.874 4.120 -0.001 0.000 0.283 12 V C 0.730 176.707 176.094 -0.194 0.000 1.023 12 V CA -0.536 61.667 62.300 -0.162 0.000 0.857 12 V CB 1.001 32.744 31.823 -0.134 0.000 0.985 12 V HN 0.406 nan 8.190 nan 0.000 0.443 13 G N 3.094 111.759 108.800 -0.225 0.000 3.176 13 G HA2 0.740 4.700 3.960 -0.001 0.000 0.272 13 G HA3 0.740 4.700 3.960 -0.001 0.000 0.272 13 G C -1.561 173.129 174.900 -0.349 0.000 1.349 13 G CA -0.644 44.308 45.100 -0.246 0.000 0.953 13 G HN 0.347 nan 8.290 nan 0.000 0.559 14 F N -0.361 119.605 119.950 0.027 0.000 2.443 14 F HA 0.625 5.151 4.527 -0.001 0.000 0.335 14 F C 0.239 176.060 175.800 0.035 0.000 1.104 14 F CA -0.628 57.398 58.000 0.043 0.000 1.013 14 F CB 2.400 41.439 39.000 0.064 0.000 1.136 14 F HN 0.108 nan 8.300 nan 0.000 0.470 15 V N 2.185 122.215 119.914 0.193 0.000 2.604 15 V HA 0.884 5.004 4.120 -0.001 0.000 0.305 15 V C -0.692 175.433 176.094 0.051 0.000 1.043 15 V CA -0.904 61.443 62.300 0.078 0.000 0.888 15 V CB 1.687 33.485 31.823 -0.042 0.000 0.995 15 V HN 0.901 nan 8.190 nan 0.000 0.429 16 A N 2.598 125.412 122.820 -0.010 0.000 2.437 16 A HA 0.903 5.223 4.320 -0.001 0.000 0.293 16 A C 0.103 177.588 177.584 -0.164 0.000 1.038 16 A CA 0.242 52.201 52.037 -0.130 0.000 0.708 16 A CB 1.790 20.688 19.000 -0.169 0.000 1.251 16 A HN 1.058 nan 8.150 nan 0.000 0.409 17 G N 0.036 108.711 108.800 -0.210 0.000 2.844 17 G HA2 0.378 4.337 3.960 -0.001 0.000 0.204 17 G HA3 0.378 4.337 3.960 -0.001 0.000 0.204 17 G C 1.125 175.915 174.900 -0.183 0.000 1.815 17 G CA 0.906 45.909 45.100 -0.161 0.000 0.739 17 G HN 0.655 nan 8.290 nan 0.000 0.807 18 S N 0.262 115.875 115.700 -0.145 0.000 2.406 18 S HA 0.231 4.700 4.470 -0.001 0.000 0.228 18 S C 1.006 175.518 174.600 -0.148 0.000 1.020 18 S CA 0.812 58.940 58.200 -0.120 0.000 0.965 18 S CB -0.085 63.074 63.200 -0.068 0.000 0.798 18 S HN 0.341 nan 8.310 nan 0.000 0.488 19 S N -0.856 114.748 115.700 -0.160 0.000 2.709 19 S HA 0.642 5.112 4.470 -0.001 0.000 0.302 19 S C -1.447 173.033 174.600 -0.200 0.000 1.127 19 S CA -0.644 57.480 58.200 -0.125 0.000 0.905 19 S CB 0.792 64.001 63.200 0.016 0.000 1.151 19 S HN 0.240 nan 8.310 nan 0.000 0.510 20 Y N 0.430 120.737 120.300 0.012 0.000 2.342 20 Y HA 0.683 5.233 4.550 -0.000 0.000 0.334 20 Y C 0.902 176.829 175.900 0.045 0.000 1.067 20 Y CA 0.167 58.282 58.100 0.025 0.000 1.128 20 Y CB 1.566 40.044 38.460 0.029 0.000 1.200 20 Y HN 0.880 nan 8.280 nan 0.000 0.464 21 G N 0.555 109.487 108.800 0.220 0.000 2.772 21 G HA2 0.553 4.512 3.960 -0.001 0.000 0.284 21 G HA3 0.553 4.512 3.960 -0.001 0.000 0.284 21 G C -1.265 173.741 174.900 0.176 0.000 1.217 21 G CA -0.775 44.419 45.100 0.157 0.000 0.831 21 G HN 0.382 nan 8.290 nan 0.000 0.523 22 T N -0.976 113.623 114.554 0.074 0.000 2.916 22 T HA 0.786 5.135 4.350 -0.001 0.000 0.292 22 T C -0.040 174.643 174.700 -0.029 0.000 1.055 22 T CA 0.140 62.242 62.100 0.004 0.000 1.009 22 T CB 1.838 70.704 68.868 -0.004 0.000 1.118 22 T HN 1.239 nan 8.240 nan 0.000 0.497 23 G N 0.435 109.199 108.800 -0.060 0.000 2.725 23 G HA2 0.705 4.664 3.960 -0.001 0.000 0.288 23 G HA3 0.705 4.664 3.960 -0.001 0.000 0.288 23 G C -1.268 173.600 174.900 -0.052 0.000 1.399 23 G CA -0.781 44.297 45.100 -0.036 0.000 0.859 23 G HN 0.968 nan 8.290 nan 0.000 0.479 24 S N -1.493 114.201 115.700 -0.009 0.000 2.546 24 S HA 0.753 5.223 4.470 -0.001 0.000 0.274 24 S C -1.171 173.306 174.600 -0.206 0.000 1.121 24 S CA -0.698 57.443 58.200 -0.099 0.000 0.887 24 S CB 1.901 65.164 63.200 0.106 0.000 1.094 24 S HN 0.898 nan 8.310 nan 0.000 0.474 25 V N 2.054 121.616 119.914 -0.586 0.000 2.495 25 V HA 0.677 4.797 4.120 -0.001 0.000 0.298 25 V C -1.138 174.484 176.094 -0.786 0.000 1.031 25 V CA -0.429 61.454 62.300 -0.695 0.000 0.871 25 V CB 0.853 31.940 31.823 -1.227 0.000 0.988 25 V HN 0.983 nan 8.190 nan 0.000 0.432 26 W N 0.962 122.138 121.300 -0.207 0.000 3.032 26 W HA 0.687 5.347 4.660 -0.001 0.000 0.341 26 W C -0.186 176.353 176.519 0.032 0.000 1.202 26 W CA -0.656 56.682 57.345 -0.011 0.000 1.132 26 W CB 1.708 31.156 29.460 -0.020 0.000 1.465 26 W HN 0.315 nan 8.180 nan 0.000 0.576 27 T N 2.331 117.113 114.554 0.379 0.000 2.824 27 T HA 0.637 4.987 4.350 -0.001 0.000 0.280 27 T C -0.977 173.829 174.700 0.176 0.000 0.995 27 T CA -0.693 61.564 62.100 0.262 0.000 1.009 27 T CB 1.159 70.182 68.868 0.259 0.000 0.955 27 T HN 0.391 nan 8.240 nan 0.000 0.452 28 R N 2.947 123.508 120.500 0.101 0.000 2.522 28 R HA 0.235 4.575 4.340 -0.001 0.000 0.283 28 R C -0.918 175.395 176.300 0.022 0.000 1.074 28 R CA -0.669 55.449 56.100 0.030 0.000 0.925 28 R CB 0.597 30.881 30.300 -0.026 0.000 1.205 28 R HN 0.569 nan 8.270 nan 0.000 0.436 29 N N 4.261 122.967 118.700 0.009 0.000 2.913 29 N HA -0.257 4.483 4.740 -0.001 0.000 0.301 29 N C -0.660 174.860 175.510 0.016 0.000 1.061 29 N CA 1.578 54.633 53.050 0.008 0.000 0.827 29 N CB -0.597 37.884 38.487 -0.010 0.000 0.971 29 N HN 0.819 nan 8.380 nan 0.000 0.606 30 N N -2.130 116.587 118.700 0.029 0.000 2.909 30 N HA -0.217 4.522 4.740 -0.001 0.000 0.242 30 N C -0.185 175.347 175.510 0.037 0.000 0.975 30 N CA 1.724 54.792 53.050 0.031 0.000 0.921 30 N CB -0.799 37.699 38.487 0.019 0.000 1.112 30 N HN 0.927 nan 8.380 nan 0.000 0.581 31 E N -1.126 119.100 120.200 0.043 0.000 2.416 31 E HA 0.600 4.950 4.350 -0.001 0.000 0.273 31 E C -1.039 175.599 176.600 0.063 0.000 0.935 31 E CA -0.864 55.561 56.400 0.041 0.000 0.784 31 E CB 2.137 31.847 29.700 0.017 0.000 1.301 31 E HN -0.122 nan 8.360 nan 0.000 0.454 32 V N 1.679 121.621 119.914 0.047 0.000 2.394 32 V HA 0.322 4.442 4.120 -0.001 0.000 0.282 32 V C -0.361 175.716 176.094 -0.029 0.000 1.031 32 V CA -0.676 61.639 62.300 0.025 0.000 0.881 32 V CB 1.440 33.266 31.823 0.005 0.000 0.982 32 V HN 0.524 nan 8.190 nan 0.000 0.451 33 V N 5.599 125.511 119.914 -0.003 0.000 2.459 33 V HA 0.533 4.652 4.120 -0.001 0.000 0.295 33 V C -0.296 175.820 176.094 0.036 0.000 1.029 33 V CA -0.612 61.702 62.300 0.024 0.000 0.874 33 V CB 2.010 33.885 31.823 0.088 0.000 0.985 33 V HN 0.584 nan 8.190 nan 0.000 0.438 34 V N 6.253 126.167 119.914 -0.001 0.000 2.409 34 V HA 0.519 4.639 4.120 -0.001 0.000 0.291 34 V C -0.335 175.871 176.094 0.188 0.000 1.020 34 V CA -0.440 61.889 62.300 0.048 0.000 0.848 34 V CB 1.624 33.435 31.823 -0.019 0.000 0.990 34 V HN 0.639 nan 8.190 nan 0.000 0.430 35 L N 4.239 125.581 121.223 0.199 0.000 2.329 35 L HA 0.867 5.206 4.340 -0.001 0.000 0.279 35 L C 0.108 176.979 176.870 0.002 0.000 1.014 35 L CA -0.002 54.882 54.840 0.073 0.000 0.814 35 L CB 2.122 44.211 42.059 0.051 0.000 1.257 35 L HN 0.756 nan 8.230 nan 0.000 0.424 36 T N 0.800 115.258 114.554 -0.161 0.000 2.648 36 T HA 0.699 5.049 4.350 -0.001 0.000 0.304 36 T C -1.555 172.959 174.700 -0.311 0.000 1.312 36 T CA -0.092 61.875 62.100 -0.222 0.000 1.023 36 T CB 1.533 70.232 68.868 -0.281 0.000 1.612 36 T HN 0.653 nan 8.240 nan 0.000 0.487 37 A N 0.753 123.389 122.820 -0.307 0.000 2.304 37 A HA 0.628 4.948 4.320 -0.001 0.000 0.301 37 A C 1.325 178.692 177.584 -0.362 0.000 1.132 37 A CA 0.032 51.889 52.037 -0.300 0.000 0.819 37 A CB 0.568 19.347 19.000 -0.368 0.000 1.094 37 A HN 0.769 nan 8.150 nan 0.000 0.492 38 S N 0.507 116.092 115.700 -0.192 0.000 2.402 38 S HA -0.141 4.328 4.470 -0.001 0.000 0.229 38 S C 1.720 176.241 174.600 -0.132 0.000 1.021 38 S CA 1.520 59.635 58.200 -0.143 0.000 0.974 38 S CB -0.465 62.721 63.200 -0.023 0.000 0.800 38 S HN 0.935 nan 8.310 nan 0.000 0.484 39 H N 0.203 119.220 119.070 -0.088 0.000 2.524 39 H HA 0.168 4.723 4.556 -0.001 0.000 0.282 39 H C 1.788 177.065 175.328 -0.085 0.000 1.016 39 H CA 0.847 56.852 56.048 -0.073 0.000 1.270 39 H CB -0.544 29.186 29.762 -0.052 0.000 1.394 39 H HN 0.257 nan 8.280 nan 0.000 0.568 40 V N 1.203 120.801 119.914 -0.526 0.000 2.346 40 V HA -0.183 3.937 4.120 -0.001 0.000 0.244 40 V C 2.928 178.861 176.094 -0.269 0.000 1.037 40 V CA 1.150 63.233 62.300 -0.361 0.000 1.029 40 V CB -0.344 31.244 31.823 -0.391 0.000 0.663 40 V HN 0.238 nan 8.190 nan 0.000 0.454 41 V N -0.205 119.515 119.914 -0.324 0.000 2.261 41 V HA 0.203 4.322 4.120 -0.001 0.000 0.246 41 V C 1.208 177.212 176.094 -0.149 0.000 1.047 41 V CA 1.784 63.917 62.300 -0.280 0.000 1.015 41 V CB -1.163 30.452 31.823 -0.346 0.000 0.642 41 V HN 0.787 nan 8.190 nan 0.000 0.446 42 G N -1.099 107.636 108.800 -0.108 0.000 2.343 42 G HA2 -0.069 3.891 3.960 -0.001 0.000 0.562 42 G HA3 -0.069 3.891 3.960 -0.001 0.000 0.562 42 G C 0.051 174.934 174.900 -0.028 0.000 1.269 42 G CA -0.111 44.958 45.100 -0.053 0.000 1.011 42 G HN 0.030 nan 8.290 nan 0.000 0.498 43 R N 0.053 120.545 120.500 -0.014 0.000 2.235 43 R HA 0.289 4.629 4.340 -0.001 0.000 0.213 43 R C 1.652 177.953 176.300 0.002 0.000 1.059 43 R CA 1.383 57.481 56.100 -0.004 0.000 0.997 43 R CB -0.126 30.173 30.300 -0.003 0.000 0.884 43 R HN 0.799 nan 8.270 nan 0.000 0.462 44 A N 1.833 124.654 122.820 0.001 0.000 3.322 44 A HA 0.145 4.465 4.320 -0.001 0.000 0.201 44 A C 0.491 178.091 177.584 0.028 0.000 1.668 44 A CA -0.288 51.757 52.037 0.014 0.000 0.861 44 A CB 0.217 19.224 19.000 0.012 0.000 1.769 44 A HN 0.290 nan 8.150 nan 0.000 0.578 45 N N -1.076 117.654 118.700 0.050 0.000 2.171 45 N HA 0.133 4.872 4.740 -0.001 0.000 0.212 45 N C -0.134 175.472 175.510 0.161 0.000 1.184 45 N CA 0.193 53.305 53.050 0.102 0.000 0.888 45 N CB -0.094 38.449 38.487 0.093 0.000 1.038 45 N HN 0.680 nan 8.380 nan 0.000 0.517 46 M N -0.591 119.070 119.600 0.101 0.000 2.404 46 M HA 0.881 5.361 4.480 -0.001 0.000 0.338 46 M C -1.059 175.299 176.300 0.097 0.000 1.150 46 M CA -0.930 54.445 55.300 0.125 0.000 1.016 46 M CB 2.311 34.951 32.600 0.068 0.000 1.672 46 M HN -0.025 nan 8.290 nan 0.000 0.448 47 A N 1.507 124.429 122.820 0.170 0.000 2.612 47 A HA 0.765 5.084 4.320 -0.001 0.000 0.293 47 A C -0.955 176.715 177.584 0.143 0.000 1.075 47 A CA -0.602 51.487 52.037 0.086 0.000 0.680 47 A CB 1.847 20.811 19.000 -0.061 0.000 1.279 47 A HN 0.907 nan 8.150 nan 0.000 0.411 48 T N 0.126 114.723 114.554 0.072 0.000 2.855 48 T HA 0.612 4.962 4.350 -0.001 0.000 0.281 48 T C -1.054 173.707 174.700 0.101 0.000 1.007 48 T CA -0.397 61.754 62.100 0.086 0.000 1.009 48 T CB 0.769 69.669 68.868 0.054 0.000 0.983 48 T HN 1.556 nan 8.240 nan 0.000 0.455 49 L N 4.452 125.739 121.223 0.106 0.000 2.341 49 L HA 0.756 5.095 4.340 -0.001 0.000 0.278 49 L C -0.776 176.154 176.870 0.099 0.000 1.005 49 L CA -0.423 54.480 54.840 0.105 0.000 0.818 49 L CB 1.355 43.463 42.059 0.081 0.000 1.259 49 L HN 0.828 nan 8.230 nan 0.000 0.418 50 K N 4.770 125.254 120.400 0.140 0.000 2.426 50 K HA 0.738 5.057 4.320 -0.001 0.000 0.254 50 K C -1.491 175.215 176.600 0.176 0.000 0.936 50 K CA -0.791 55.584 56.287 0.146 0.000 0.801 50 K CB 2.169 34.753 32.500 0.141 0.000 1.139 50 K HN 0.559 nan 8.250 nan 0.000 0.424 51 I N 2.466 123.115 120.570 0.131 0.000 2.548 51 I HA 0.497 4.666 4.170 -0.001 0.000 0.287 51 I C 0.411 176.617 176.117 0.148 0.000 1.103 51 I CA 0.800 62.175 61.300 0.124 0.000 1.049 51 I CB 1.588 39.622 38.000 0.057 0.000 1.232 51 I HN 1.039 nan 8.210 nan 0.000 0.429 52 G N 6.432 115.316 108.800 0.141 0.000 2.596 52 G HA2 -0.297 3.663 3.960 -0.001 0.000 0.304 52 G HA3 -0.297 3.663 3.960 -0.001 0.000 0.304 52 G C 0.483 175.444 174.900 0.103 0.000 1.189 52 G CA 0.671 45.841 45.100 0.117 0.000 0.986 52 G HN 0.648 nan 8.290 nan 0.000 0.548 53 D N 2.006 122.459 120.400 0.089 0.000 2.369 53 D HA 0.448 5.087 4.640 -0.001 0.000 0.211 53 D C 1.166 177.511 176.300 0.076 0.000 1.077 53 D CA 0.800 54.843 54.000 0.071 0.000 0.842 53 D CB 0.399 41.231 40.800 0.052 0.000 0.947 53 D HN 0.736 nan 8.370 nan 0.000 0.509 54 A N 0.971 123.850 122.820 0.097 0.000 2.310 54 A HA 0.636 4.956 4.320 -0.001 0.000 0.299 54 A C -0.255 177.380 177.584 0.084 0.000 1.147 54 A CA -0.302 51.791 52.037 0.094 0.000 0.818 54 A CB 1.081 20.155 19.000 0.124 0.000 1.096 54 A HN 0.160 nan 8.150 nan 0.000 0.495 55 M N 2.452 122.093 119.600 0.068 0.000 2.386 55 M HA 0.698 5.178 4.480 -0.001 0.000 0.293 55 M C -2.155 174.175 176.300 0.050 0.000 1.120 55 M CA -0.719 54.619 55.300 0.063 0.000 0.909 55 M CB 1.862 34.496 32.600 0.057 0.000 1.661 55 M HN 0.671 nan 8.290 nan 0.000 0.452 56 L N 3.136 124.388 121.223 0.048 0.000 2.549 56 L HA 0.616 4.955 4.340 -0.001 0.000 0.259 56 L C -1.328 175.566 176.870 0.040 0.000 0.934 56 L CA 0.140 55.001 54.840 0.035 0.000 0.865 56 L CB 2.794 44.866 42.059 0.021 0.000 1.352 56 L HN 0.710 nan 8.230 nan 0.000 0.410 57 T N 5.216 119.789 114.554 0.031 0.000 2.799 57 T HA 0.761 5.111 4.350 -0.001 0.000 0.286 57 T C -0.287 174.425 174.700 0.020 0.000 0.973 57 T CA -0.177 61.947 62.100 0.040 0.000 1.035 57 T CB 0.585 69.472 68.868 0.031 0.000 0.932 57 T HN 0.439 nan 8.240 nan 0.000 0.469 58 L N 1.666 122.916 121.223 0.045 0.000 2.283 58 L HA 0.697 5.036 4.340 -0.001 0.000 0.259 58 L C 0.166 177.017 176.870 -0.032 0.000 1.027 58 L CA -1.033 53.765 54.840 -0.069 0.000 0.828 58 L CB 2.206 44.116 42.059 -0.250 0.000 1.380 58 L HN 0.450 nan 8.230 nan 0.000 0.425 59 T N 0.689 115.132 114.554 -0.184 0.000 2.812 59 T HA 0.621 4.971 4.350 -0.001 0.000 0.282 59 T C -1.101 173.486 174.700 -0.189 0.000 0.990 59 T CA -0.238 61.827 62.100 -0.058 0.000 0.960 59 T CB 0.547 69.392 68.868 -0.038 0.000 0.948 59 T HN 0.107 nan 8.240 nan 0.000 0.438 60 F N 2.897 122.837 119.950 -0.017 0.000 2.458 60 F HA 0.498 5.024 4.527 -0.001 0.000 0.336 60 F C 0.832 176.631 175.800 -0.003 0.000 1.114 60 F CA -1.150 56.840 58.000 -0.017 0.000 0.987 60 F CB 1.291 40.268 39.000 -0.038 0.000 1.130 60 F HN 0.093 nan 8.300 nan 0.000 0.458 61 K N 2.991 123.485 120.400 0.157 0.000 2.118 61 K HA 0.427 4.747 4.320 -0.001 0.000 0.264 61 K C -0.397 176.297 176.600 0.157 0.000 1.000 61 K CA -0.624 55.737 56.287 0.124 0.000 0.929 61 K CB 1.669 34.224 32.500 0.093 0.000 1.021 61 K HN 0.736 nan 8.250 nan 0.000 0.463 62 K N 0.352 120.825 120.400 0.122 0.000 2.477 62 K HA 0.413 4.733 4.320 -0.001 0.000 0.255 62 K C -0.810 175.856 176.600 0.111 0.000 0.952 62 K CA -0.979 55.382 56.287 0.124 0.000 0.826 62 K CB 1.610 34.159 32.500 0.081 0.000 1.331 62 K HN 0.240 nan 8.250 nan 0.000 0.437 63 N N 0.722 119.503 118.700 0.136 0.000 2.607 63 N HA 0.265 5.005 4.740 -0.001 0.000 0.271 63 N C 0.036 175.592 175.510 0.077 0.000 1.142 63 N CA 1.030 54.126 53.050 0.076 0.000 0.810 63 N CB 1.172 39.677 38.487 0.030 0.000 1.306 63 N HN 1.048 nan 8.380 nan 0.000 0.536 64 G N 3.353 112.181 108.800 0.048 0.000 2.556 64 G HA2 -0.355 3.604 3.960 -0.001 0.000 0.283 64 G HA3 -0.355 3.604 3.960 -0.001 0.000 0.283 64 G C 0.362 175.302 174.900 0.067 0.000 1.177 64 G CA 0.566 45.691 45.100 0.041 0.000 0.978 64 G HN 0.543 nan 8.290 nan 0.000 0.554 65 D N -0.069 120.379 120.400 0.081 0.000 2.328 65 D HA 0.290 4.929 4.640 -0.001 0.000 0.226 65 D C 0.485 176.847 176.300 0.104 0.000 1.066 65 D CA -0.113 53.945 54.000 0.095 0.000 0.861 65 D CB -0.141 40.729 40.800 0.116 0.000 0.912 65 D HN 0.275 nan 8.370 nan 0.000 0.521 66 F N 1.033 120.973 119.950 -0.018 0.000 2.411 66 F HA 0.558 5.085 4.527 -0.001 0.000 0.355 66 F C -0.328 175.474 175.800 0.003 0.000 1.117 66 F CA -0.824 57.161 58.000 -0.025 0.000 1.139 66 F CB 0.738 39.696 39.000 -0.071 0.000 1.120 66 F HN -0.115 nan 8.300 nan 0.000 0.493 67 A N 5.637 128.252 122.820 -0.343 0.000 2.365 67 A HA 0.630 4.949 4.320 -0.001 0.000 0.318 67 A C -1.154 176.412 177.584 -0.030 0.000 1.091 67 A CA -0.605 51.376 52.037 -0.092 0.000 0.763 67 A CB 1.271 20.177 19.000 -0.158 0.000 1.248 67 A HN 0.776 nan 8.150 nan 0.000 0.442 68 E N 1.359 121.706 120.200 0.245 0.000 2.278 68 E HA 0.626 4.976 4.350 -0.001 0.000 0.272 68 E C -1.067 175.554 176.600 0.034 0.000 0.890 68 E CA -0.629 55.890 56.400 0.200 0.000 0.770 68 E CB 1.846 31.685 29.700 0.232 0.000 1.212 68 E HN 0.963 nan 8.360 nan 0.000 0.415 69 A N 2.947 125.595 122.820 -0.286 0.000 2.355 69 A HA 0.727 5.046 4.320 -0.001 0.000 0.324 69 A C -0.703 176.703 177.584 -0.296 0.000 1.117 69 A CA -0.599 51.073 52.037 -0.609 0.000 0.785 69 A CB 1.524 19.610 19.000 -1.523 0.000 1.254 69 A HN 0.569 nan 8.150 nan 0.000 0.453 70 V N -0.561 119.221 119.914 -0.221 0.000 2.680 70 V HA 0.959 5.079 4.120 -0.001 0.000 0.309 70 V C -0.325 175.697 176.094 -0.119 0.000 1.052 70 V CA 0.316 62.542 62.300 -0.124 0.000 0.908 70 V CB 1.178 32.964 31.823 -0.062 0.000 1.001 70 V HN 1.375 nan 8.190 nan 0.000 0.431 71 T N 2.193 116.698 114.554 -0.082 0.000 2.612 71 T HA 0.765 5.115 4.350 -0.001 0.000 0.296 71 T C -0.215 174.476 174.700 -0.015 0.000 1.148 71 T CA 0.373 62.439 62.100 -0.057 0.000 1.077 71 T CB 1.623 70.447 68.868 -0.073 0.000 1.591 71 T HN 1.489 nan 8.240 nan 0.000 0.479 72 T N -0.175 114.384 114.554 0.008 0.000 2.910 72 T HA 0.499 4.848 4.350 -0.001 0.000 0.287 72 T C 0.683 175.430 174.700 0.078 0.000 1.050 72 T CA -0.787 61.336 62.100 0.038 0.000 1.011 72 T CB 1.561 70.446 68.868 0.028 0.000 1.195 72 T HN 0.418 nan 8.240 nan 0.000 0.540 73 Q N 0.644 120.500 119.800 0.093 0.000 2.167 73 Q HA -0.070 4.269 4.340 -0.001 0.000 0.202 73 Q C 2.568 178.622 176.000 0.091 0.000 0.970 73 Q CA 1.928 57.803 55.803 0.120 0.000 0.855 73 Q CB -0.578 28.214 28.738 0.090 0.000 0.911 73 Q HN 0.913 nan 8.270 nan 0.000 0.438 74 S N -0.093 115.643 115.700 0.060 0.000 2.423 74 S HA -0.119 4.351 4.470 -0.001 0.000 0.231 74 S C 1.695 176.325 174.600 0.050 0.000 1.014 74 S CA 1.150 59.378 58.200 0.045 0.000 0.965 74 S CB 0.013 63.231 63.200 0.030 0.000 0.785 74 S HN 0.152 nan 8.310 nan 0.000 0.495 75 E N -0.001 120.232 120.200 0.055 0.000 2.216 75 E HA 0.357 4.706 4.350 -0.001 0.000 0.192 75 E C -0.081 176.564 176.600 0.075 0.000 0.973 75 E CA 0.227 56.656 56.400 0.049 0.000 0.851 75 E CB 0.290 30.005 29.700 0.026 0.000 0.804 75 E HN 0.419 nan 8.360 nan 0.000 0.477 76 L N 1.177 122.471 121.223 0.120 0.000 2.470 76 L HA 0.419 4.758 4.340 -0.001 0.000 0.256 76 L C -2.805 174.299 176.870 0.391 0.000 1.357 76 L CA -2.272 52.689 54.840 0.202 0.000 0.902 76 L CB 1.298 43.413 42.059 0.094 0.000 1.121 76 L HN -0.193 nan 8.230 nan 0.000 0.507 77 P HA 0.631 nan 4.420 nan 0.000 0.271 77 P C -0.212 177.083 177.300 -0.009 0.000 1.216 77 P CA -0.046 63.142 63.100 0.148 0.000 0.776 77 P CB 1.265 32.993 31.700 0.047 0.000 0.881 78 G N 1.273 109.833 108.800 -0.400 0.000 2.358 78 G HA2 -0.017 3.943 3.960 -0.001 0.000 0.303 78 G HA3 -0.017 3.943 3.960 -0.001 0.000 0.303 78 G C -1.195 173.034 174.900 -1.118 0.000 1.537 78 G CA -0.799 43.623 45.100 -1.130 0.000 0.928 78 G HN 0.549 nan 8.290 nan 0.000 0.656 79 N N 0.484 118.691 118.700 -0.821 0.000 3.259 79 N HA 0.123 4.863 4.740 -0.001 0.000 0.308 79 N C -0.227 175.083 175.510 -0.333 0.000 1.334 79 N CA -0.575 52.215 53.050 -0.432 0.000 1.202 79 N CB 0.025 38.355 38.487 -0.261 0.000 1.485 79 N HN 0.441 nan 8.380 nan 0.000 0.549 80 W N 2.246 123.522 121.300 -0.041 0.000 2.223 80 W HA 0.139 4.798 4.660 -0.001 0.000 0.334 80 W C -1.647 174.859 176.519 -0.023 0.000 1.334 80 W CA -1.634 55.667 57.345 -0.074 0.000 1.246 80 W CB -0.038 29.384 29.460 -0.064 0.000 1.184 80 W HN 0.263 nan 8.180 nan 0.000 0.563 81 P HA -0.035 nan 4.420 nan 0.000 0.272 81 P C -0.655 176.875 177.300 0.384 0.000 1.223 81 P CA -0.281 62.938 63.100 0.198 0.000 0.784 81 P CB 0.784 32.558 31.700 0.124 0.000 0.923 82 Q N 0.703 120.692 119.800 0.316 0.000 2.330 82 Q HA 0.155 4.495 4.340 -0.001 0.000 0.279 82 Q C -0.615 175.626 176.000 0.401 0.000 1.024 82 Q CA 0.147 56.142 55.803 0.319 0.000 0.900 82 Q CB 0.003 28.892 28.738 0.253 0.000 1.221 82 Q HN 0.296 nan 8.270 nan 0.000 0.396 83 L N 4.799 126.155 121.223 0.221 0.000 2.265 83 L HA 0.364 4.703 4.340 -0.001 0.000 0.288 83 L C -1.457 175.297 176.870 -0.193 0.000 1.058 83 L CA 0.066 54.799 54.840 -0.179 0.000 0.809 83 L CB 0.635 42.472 42.059 -0.371 0.000 1.179 83 L HN 0.693 nan 8.230 nan 0.000 0.429 84 H N 4.723 123.515 119.070 -0.463 0.000 2.689 84 H HA 0.524 5.080 4.556 -0.001 0.000 0.346 84 H C -1.170 173.970 175.328 -0.313 0.000 1.037 84 H CA -0.388 55.466 56.048 -0.323 0.000 1.234 84 H CB 1.184 30.859 29.762 -0.144 0.000 1.572 84 H HN 0.351 nan 8.280 nan 0.000 0.524 85 F N 1.704 121.595 119.950 -0.099 0.000 2.404 85 F HA 0.713 5.240 4.527 -0.001 0.000 0.339 85 F C 0.446 176.197 175.800 -0.082 0.000 1.105 85 F CA -0.791 57.135 58.000 -0.123 0.000 1.087 85 F CB 1.238 40.143 39.000 -0.158 0.000 1.143 85 F HN 0.608 nan 8.300 nan 0.000 0.491 86 A N 2.615 125.512 122.820 0.129 0.000 2.556 86 A HA 0.648 4.968 4.320 -0.001 0.000 0.294 86 A C -0.990 176.585 177.584 -0.015 0.000 1.091 86 A CA -0.855 51.208 52.037 0.043 0.000 0.704 86 A CB 1.483 20.507 19.000 0.040 0.000 1.300 86 A HN 0.522 nan 8.150 nan 0.000 0.406 87 Q N 1.531 121.314 119.800 -0.028 0.000 2.373 87 Q HA 0.316 4.655 4.340 -0.001 0.000 0.255 87 Q C -2.127 173.847 176.000 -0.043 0.000 0.980 87 Q CA -1.387 54.386 55.803 -0.049 0.000 0.882 87 Q CB 0.405 29.117 28.738 -0.044 0.000 1.249 87 Q HN 0.547 nan 8.270 nan 0.000 0.438 88 P HA 0.020 nan 4.420 nan 0.000 0.268 88 P C -0.591 176.679 177.300 -0.049 0.000 1.205 88 P CA 0.034 63.108 63.100 -0.044 0.000 0.771 88 P CB 0.476 32.152 31.700 -0.040 0.000 0.858 89 T N -1.550 112.974 114.554 -0.049 0.000 2.856 89 T HA 0.339 4.688 4.350 -0.001 0.000 0.283 89 T C -0.009 174.635 174.700 -0.094 0.000 1.008 89 T CA -0.707 61.346 62.100 -0.077 0.000 0.997 89 T CB 0.537 69.367 68.868 -0.063 0.000 0.992 89 T HN 0.194 nan 8.240 nan 0.000 0.454 90 T N 2.777 117.217 114.554 -0.190 0.000 2.784 90 T HA 0.569 4.918 4.350 -0.001 0.000 0.291 90 T C 0.728 175.311 174.700 -0.194 0.000 0.942 90 T CA 0.672 62.649 62.100 -0.205 0.000 1.161 90 T CB -0.196 68.377 68.868 -0.492 0.000 0.885 90 T HN 1.223 nan 8.240 nan 0.000 0.534 91 G N 4.750 113.571 108.800 0.034 0.000 2.345 91 G HA2 0.333 4.293 3.960 -0.001 0.000 0.285 91 G HA3 0.333 4.293 3.960 -0.001 0.000 0.285 91 G C -3.307 171.758 174.900 0.275 0.000 1.297 91 G CA -1.066 44.113 45.100 0.132 0.000 0.875 91 G HN 0.453 nan 8.290 nan 0.000 0.506 92 P HA 0.509 nan 4.420 nan 0.000 0.272 92 P C -0.336 177.080 177.300 0.194 0.000 1.223 92 P CA 0.557 63.800 63.100 0.238 0.000 0.784 92 P CB 1.623 33.442 31.700 0.198 0.000 0.923 93 A N 1.449 124.418 122.820 0.249 0.000 2.606 93 A HA 0.609 4.928 4.320 -0.001 0.000 0.293 93 A C -0.917 176.839 177.584 0.286 0.000 1.082 93 A CA -0.507 51.636 52.037 0.177 0.000 0.685 93 A CB 1.022 20.043 19.000 0.036 0.000 1.284 93 A HN 0.363 nan 8.150 nan 0.000 0.408 94 S N 0.958 116.760 115.700 0.170 0.000 2.449 94 S HA 0.470 4.939 4.470 -0.001 0.000 0.310 94 S C -0.972 173.758 174.600 0.216 0.000 1.096 94 S CA -0.312 58.041 58.200 0.254 0.000 1.095 94 S CB 0.507 63.806 63.200 0.165 0.000 1.007 94 S HN 0.531 nan 8.310 nan 0.000 0.474 95 W N 2.258 123.595 121.300 0.060 0.000 2.358 95 W HA 0.196 4.856 4.660 -0.000 0.000 0.307 95 W C -0.520 176.024 176.519 0.042 0.000 1.203 95 W CA -0.968 56.405 57.345 0.046 0.000 1.279 95 W CB 1.063 30.512 29.460 -0.018 0.000 1.264 95 W HN 0.487 nan 8.180 nan 0.000 0.474 96 C N 3.817 123.222 119.300 0.175 0.000 2.400 96 C HA 0.149 4.608 4.460 -0.001 0.000 0.457 96 C C 1.166 176.204 174.990 0.079 0.000 1.020 96 C CA 0.053 59.141 59.018 0.117 0.000 1.258 96 C CB -1.647 26.152 27.740 0.099 0.000 1.532 96 C HN 0.388 nan 8.230 nan 0.000 0.537 97 T N 1.176 115.784 114.554 0.088 0.000 2.904 97 T HA 0.299 4.649 4.350 -0.001 0.000 0.290 97 T C 1.330 176.014 174.700 -0.026 0.000 1.018 97 T CA 0.151 62.279 62.100 0.046 0.000 1.075 97 T CB 1.130 70.047 68.868 0.083 0.000 0.986 97 T HN 0.689 nan 8.240 nan 0.000 0.523 98 A N 1.671 124.429 122.820 -0.105 0.000 2.178 98 A HA -0.009 4.310 4.320 -0.001 0.000 0.218 98 A C 1.803 179.353 177.584 -0.057 0.000 1.157 98 A CA 1.460 53.367 52.037 -0.217 0.000 0.689 98 A CB -0.576 18.065 19.000 -0.599 0.000 0.787 98 A HN 0.843 nan 8.150 nan 0.000 0.465 99 T N -4.010 110.554 114.554 0.016 0.000 3.182 99 T HA 0.520 4.869 4.350 -0.001 0.000 0.277 99 T C 0.456 175.182 174.700 0.043 0.000 1.013 99 T CA 0.379 62.509 62.100 0.049 0.000 0.900 99 T CB 0.176 69.093 68.868 0.082 0.000 1.098 99 T HN 1.648 nan 8.240 nan 0.000 0.543 100 G N 0.699 109.521 108.800 0.035 0.000 2.375 100 G HA2 0.205 4.164 3.960 -0.001 0.000 0.663 100 G HA3 0.205 4.164 3.960 -0.001 0.000 0.663 100 G C -1.913 173.026 174.900 0.065 0.000 1.391 100 G CA -1.184 43.942 45.100 0.042 0.000 0.949 100 G HN 0.128 nan 8.290 nan 0.000 0.646 101 D N 0.349 120.791 120.400 0.071 0.000 2.425 101 D HA 0.444 5.083 4.640 -0.001 0.000 0.247 101 D C 0.385 176.756 176.300 0.120 0.000 1.147 101 D CA 0.578 54.643 54.000 0.107 0.000 0.879 101 D CB 1.661 42.521 40.800 0.100 0.000 1.179 101 D HN 0.520 nan 8.370 nan 0.000 0.456 102 E N 1.712 122.016 120.200 0.174 0.000 2.092 102 E HA 0.101 4.451 4.350 -0.001 0.000 0.271 102 E C -0.776 175.946 176.600 0.204 0.000 0.919 102 E CA -0.591 55.894 56.400 0.142 0.000 0.760 102 E CB 0.569 30.326 29.700 0.096 0.000 1.106 102 E HN 0.296 nan 8.360 nan 0.000 0.408 103 E N 2.985 123.269 120.200 0.140 0.000 2.290 103 E HA 0.484 4.833 4.350 -0.001 0.000 0.277 103 E C -0.395 176.276 176.600 0.118 0.000 1.035 103 E CA -0.212 56.291 56.400 0.173 0.000 0.873 103 E CB 0.574 30.344 29.700 0.117 0.000 1.029 103 E HN 0.644 nan 8.360 nan 0.000 0.419 104 G N 3.096 112.030 108.800 0.224 0.000 2.866 104 G HA2 0.419 4.379 3.960 -0.001 0.000 0.289 104 G HA3 0.419 4.379 3.960 -0.001 0.000 0.289 104 G C -1.611 173.439 174.900 0.251 0.000 1.396 104 G CA -0.897 44.243 45.100 0.066 0.000 0.848 104 G HN 0.526 nan 8.290 nan 0.000 0.515 105 L N -0.120 121.203 121.223 0.166 0.000 2.292 105 L HA 0.859 5.198 4.340 -0.001 0.000 0.284 105 L C -0.904 176.174 176.870 0.348 0.000 1.065 105 L CA -0.695 54.284 54.840 0.232 0.000 0.806 105 L CB 1.348 43.478 42.059 0.118 0.000 1.175 105 L HN 0.456 nan 8.230 nan 0.000 0.431 106 L N 5.229 126.642 121.223 0.316 0.000 2.385 106 L HA 0.884 5.223 4.340 -0.001 0.000 0.273 106 L C -0.759 176.204 176.870 0.155 0.000 0.990 106 L CA 0.351 55.344 54.840 0.255 0.000 0.821 106 L CB 1.900 44.056 42.059 0.161 0.000 1.279 106 L HN 0.931 nan 8.230 nan 0.000 0.412 107 S N 1.634 117.404 115.700 0.118 0.000 2.587 107 S HA 0.509 4.979 4.470 -0.001 0.000 0.269 107 S C 0.534 175.164 174.600 0.050 0.000 1.154 107 S CA -0.279 57.954 58.200 0.055 0.000 0.824 107 S CB 0.882 64.119 63.200 0.061 0.000 1.118 107 S HN 0.832 nan 8.310 nan 0.000 0.462 108 G N 0.632 109.442 108.800 0.017 0.000 2.442 108 G HA2 -0.087 3.872 3.960 -0.001 0.000 0.219 108 G HA3 -0.087 3.872 3.960 -0.001 0.000 0.219 108 G C 0.827 175.755 174.900 0.048 0.000 1.141 108 G CA 1.216 46.330 45.100 0.023 0.000 0.763 108 G HN 0.772 nan 8.290 nan 0.000 0.554 109 E N -1.191 119.039 120.200 0.050 0.000 2.086 109 E HA 0.224 4.574 4.350 -0.001 0.000 0.190 109 E C 0.219 176.866 176.600 0.078 0.000 0.975 109 E CA 0.325 56.762 56.400 0.062 0.000 0.813 109 E CB 0.440 30.174 29.700 0.057 0.000 0.768 109 E HN 0.188 nan 8.360 nan 0.000 0.457 110 V N 0.297 120.257 119.914 0.078 0.000 2.733 110 V HA 0.306 4.425 4.120 -0.001 0.000 0.306 110 V C -1.054 175.092 176.094 0.086 0.000 1.084 110 V CA -0.969 61.372 62.300 0.068 0.000 0.905 110 V CB 1.917 33.772 31.823 0.054 0.000 1.010 110 V HN 0.153 nan 8.190 nan 0.000 0.424 111 C N 5.829 125.172 119.300 0.072 0.000 2.455 111 C HA 0.773 5.232 4.460 -0.001 0.000 0.320 111 C C -0.357 174.644 174.990 0.017 0.000 1.226 111 C CA -0.827 58.277 59.018 0.144 0.000 1.569 111 C CB 1.015 28.936 27.740 0.302 0.000 2.200 111 C HN 0.750 nan 8.230 nan 0.000 0.491 112 L N 3.110 124.321 121.223 -0.020 0.000 2.381 112 L HA 0.845 5.184 4.340 -0.001 0.000 0.274 112 L C -0.093 176.560 176.870 -0.362 0.000 0.988 112 L CA -0.132 54.615 54.840 -0.155 0.000 0.824 112 L CB 1.467 43.473 42.059 -0.088 0.000 1.263 112 L HN 0.857 nan 8.230 nan 0.000 0.410 113 A N 2.284 124.810 122.820 -0.489 0.000 2.555 113 A HA 0.380 4.699 4.320 -0.001 0.000 0.297 113 A C -2.162 175.176 177.584 -0.410 0.000 1.060 113 A CA -0.508 51.118 52.037 -0.684 0.000 0.710 113 A CB 0.880 18.828 19.000 -1.754 0.000 1.282 113 A HN 0.735 nan 8.150 nan 0.000 0.399 114 W N 3.533 124.609 121.300 -0.374 0.000 2.485 114 W HA 0.491 5.150 4.660 -0.001 0.000 0.315 114 W C 0.561 176.924 176.519 -0.261 0.000 1.304 114 W CA 1.390 58.587 57.345 -0.246 0.000 1.345 114 W CB 0.863 30.226 29.460 -0.161 0.000 1.368 114 W HN 0.915 nan 8.180 nan 0.000 0.497 115 T N 1.680 115.871 114.554 -0.606 0.000 2.887 115 T HA 0.779 5.128 4.350 -0.001 0.000 0.292 115 T C 0.049 174.376 174.700 -0.621 0.000 1.087 115 T CA -0.725 61.077 62.100 -0.496 0.000 1.009 115 T CB 1.691 70.251 68.868 -0.512 0.000 1.203 115 T HN 0.307 nan 8.240 nan 0.000 0.518 116 T N -1.804 112.561 114.554 -0.315 0.000 2.942 116 T HA 0.499 4.848 4.350 -0.001 0.000 0.289 116 T C 1.633 176.313 174.700 -0.032 0.000 1.044 116 T CA -0.099 61.874 62.100 -0.212 0.000 1.023 116 T CB 1.392 70.209 68.868 -0.085 0.000 1.123 116 T HN 0.972 nan 8.240 nan 0.000 0.512 117 S N 0.773 116.475 115.700 0.003 0.000 2.374 117 S HA -0.065 4.405 4.470 -0.001 0.000 0.227 117 S C 2.306 176.988 174.600 0.138 0.000 1.037 117 S CA 1.453 59.702 58.200 0.082 0.000 1.024 117 S CB -1.599 61.640 63.200 0.065 0.000 0.861 117 S HN 1.145 nan 8.310 nan 0.000 0.456 118 G N 1.150 110.021 108.800 0.119 0.000 2.535 118 G HA2 -0.110 3.850 3.960 -0.001 0.000 0.218 118 G HA3 -0.110 3.850 3.960 -0.001 0.000 0.218 118 G C 0.954 175.955 174.900 0.167 0.000 1.122 118 G CA 0.826 46.021 45.100 0.158 0.000 0.769 118 G HN 0.565 nan 8.290 nan 0.000 0.549 119 D N 0.387 120.877 120.400 0.150 0.000 2.355 119 D HA 0.061 4.700 4.640 -0.001 0.000 0.218 119 D C 1.118 177.593 176.300 0.291 0.000 1.004 119 D CA 0.132 54.221 54.000 0.149 0.000 0.880 119 D CB 0.111 40.925 40.800 0.023 0.000 0.911 119 D HN 0.062 nan 8.370 nan 0.000 0.528 120 S N -0.500 115.403 115.700 0.338 0.000 2.563 120 S HA 0.267 4.736 4.470 -0.001 0.000 0.294 120 S C 1.538 176.224 174.600 0.142 0.000 1.279 120 S CA 0.871 59.266 58.200 0.324 0.000 1.069 120 S CB 0.771 64.149 63.200 0.296 0.000 0.828 120 S HN 0.498 nan 8.310 nan 0.000 0.497 121 G N 3.022 111.893 108.800 0.120 0.000 2.234 121 G HA2 -0.257 3.702 3.960 -0.001 0.000 0.235 121 G HA3 -0.257 3.702 3.960 -0.001 0.000 0.235 121 G C 0.236 175.176 174.900 0.067 0.000 0.997 121 G CA 0.024 45.131 45.100 0.011 0.000 0.623 121 G HN 0.763 nan 8.290 nan 0.000 0.514 122 S N 1.420 117.209 115.700 0.149 0.000 2.563 122 S HA 0.475 4.945 4.470 -0.001 0.000 0.294 122 S C 0.923 175.590 174.600 0.111 0.000 1.279 122 S CA 0.330 58.606 58.200 0.128 0.000 1.069 122 S CB 1.171 64.475 63.200 0.175 0.000 0.828 122 S HN 1.640 nan 8.310 nan 0.000 0.497 123 A N 3.598 126.491 122.820 0.122 0.000 2.511 123 A HA 0.379 4.698 4.320 -0.001 0.000 0.242 123 A C -0.041 177.550 177.584 0.012 0.000 1.069 123 A CA -0.395 51.733 52.037 0.151 0.000 0.763 123 A CB 0.014 19.236 19.000 0.369 0.000 1.001 123 A HN 0.648 nan 8.150 nan 0.000 0.498 124 V N 4.521 124.369 119.914 -0.110 0.000 2.347 124 V HA 0.468 4.588 4.120 -0.001 0.000 0.280 124 V C 0.178 176.173 176.094 -0.165 0.000 1.021 124 V CA -0.311 61.770 62.300 -0.366 0.000 0.847 124 V CB 0.816 32.213 31.823 -0.710 0.000 0.990 124 V HN 0.932 nan 8.190 nan 0.000 0.444 125 V N 2.818 122.677 119.914 -0.092 0.000 2.864 125 V HA 0.716 4.836 4.120 -0.001 0.000 0.314 125 V C -0.731 175.363 176.094 0.001 0.000 1.073 125 V CA -0.699 61.602 62.300 0.003 0.000 0.956 125 V CB 2.068 33.959 31.823 0.113 0.000 1.023 125 V HN 0.830 nan 8.190 nan 0.000 0.435 126 Q N 2.261 122.069 119.800 0.014 0.000 2.320 126 Q HA 0.595 4.935 4.340 -0.001 0.000 0.268 126 Q C 0.546 176.564 176.000 0.029 0.000 1.023 126 Q CA 0.060 55.878 55.803 0.024 0.000 0.744 126 Q CB 1.696 30.440 28.738 0.010 0.000 1.246 126 Q HN 1.633 nan 8.270 nan 0.000 0.462 127 G N 3.315 112.139 108.800 0.040 0.000 2.536 127 G HA2 -0.327 3.632 3.960 -0.001 0.000 0.280 127 G HA3 -0.327 3.632 3.960 -0.001 0.000 0.280 127 G C -0.256 174.667 174.900 0.038 0.000 1.152 127 G CA 0.291 45.410 45.100 0.032 0.000 0.970 127 G HN 0.670 nan 8.290 nan 0.000 0.549 128 D N 2.221 122.625 120.400 0.006 0.000 2.615 128 D HA 0.601 5.240 4.640 -0.001 0.000 0.236 128 D C 0.498 176.782 176.300 -0.027 0.000 1.233 128 D CA 0.981 54.981 54.000 -0.000 0.000 0.829 128 D CB 0.617 41.377 40.800 -0.067 0.000 1.024 128 D HN 0.856 nan 8.370 nan 0.000 0.490 129 A N -0.055 122.768 122.820 0.005 0.000 2.414 129 A HA 0.590 4.910 4.320 -0.001 0.000 0.306 129 A C -0.483 177.097 177.584 -0.006 0.000 1.054 129 A CA -0.657 51.380 52.037 0.000 0.000 0.724 129 A CB 1.421 20.443 19.000 0.036 0.000 1.267 129 A HN 0.032 nan 8.150 nan 0.000 0.418 130 V N 3.074 122.959 119.914 -0.048 0.000 2.488 130 V HA 0.231 4.351 4.120 -0.001 0.000 0.277 130 V C 1.395 177.540 176.094 0.085 0.000 1.046 130 V CA 0.552 62.860 62.300 0.013 0.000 0.986 130 V CB 1.222 33.035 31.823 -0.017 0.000 0.989 130 V HN 1.097 nan 8.190 nan 0.000 0.475 131 V N 2.070 121.987 119.914 0.005 0.000 3.431 131 V HA 0.751 4.870 4.120 -0.001 0.000 0.253 131 V C 0.740 176.784 176.094 -0.083 0.000 1.184 131 V CA 1.061 63.331 62.300 -0.050 0.000 1.104 131 V CB -0.103 31.678 31.823 -0.069 0.000 0.799 131 V HN 1.067 nan 8.190 nan 0.000 0.462 132 G N -0.108 108.689 108.800 -0.005 0.000 2.323 132 G HA2 0.483 4.442 3.960 -0.001 0.000 0.291 132 G HA3 0.483 4.442 3.960 -0.001 0.000 0.291 132 G C -1.299 173.693 174.900 0.155 0.000 1.278 132 G CA 0.085 45.243 45.100 0.097 0.000 0.860 132 G HN 1.194 nan 8.290 nan 0.000 0.504 133 V N -2.316 117.711 119.914 0.187 0.000 2.864 133 V HA 0.821 4.941 4.120 -0.001 0.000 0.314 133 V C -0.001 176.172 176.094 0.131 0.000 1.073 133 V CA -1.004 61.357 62.300 0.102 0.000 0.956 133 V CB 1.492 33.316 31.823 0.001 0.000 1.023 133 V HN 1.189 nan 8.190 nan 0.000 0.435 134 H N 2.034 121.152 119.070 0.078 0.000 2.848 134 H HA 0.407 4.962 4.556 -0.001 0.000 0.317 134 H C 0.749 176.219 175.328 0.236 0.000 1.046 134 H CA 1.382 57.563 56.048 0.221 0.000 1.470 134 H CB 1.595 31.573 29.762 0.360 0.000 1.483 134 H HN 0.896 nan 8.280 nan 0.000 0.548 135 T N 2.802 117.222 114.554 -0.222 0.000 3.018 135 T HA 0.359 4.708 4.350 -0.001 0.000 0.246 135 T C 0.432 175.040 174.700 -0.154 0.000 1.026 135 T CA 0.520 62.596 62.100 -0.039 0.000 1.081 135 T CB 0.298 69.194 68.868 0.046 0.000 0.970 135 T HN 0.876 nan 8.240 nan 0.000 0.475 136 G N 0.582 109.159 108.800 -0.371 0.000 2.321 136 G HA2 0.486 4.446 3.960 -0.001 0.000 0.296 136 G HA3 0.486 4.446 3.960 -0.001 0.000 0.296 136 G C -1.521 173.415 174.900 0.059 0.000 1.287 136 G CA -0.033 45.001 45.100 -0.110 0.000 0.846 136 G HN 0.475 nan 8.290 nan 0.000 0.508 137 S N -1.240 114.547 115.700 0.145 0.000 2.638 137 S HA 0.826 5.295 4.470 -0.001 0.000 0.274 137 S C -0.806 173.835 174.600 0.068 0.000 1.157 137 S CA -0.598 57.624 58.200 0.036 0.000 0.826 137 S CB 2.181 65.377 63.200 -0.007 0.000 1.139 137 S HN 1.042 nan 8.310 nan 0.000 0.474 138 N N -1.095 117.583 118.700 -0.037 0.000 3.204 138 N HA 0.445 5.185 4.740 -0.001 0.000 0.285 138 N C -1.236 174.248 175.510 -0.044 0.000 1.536 138 N CA -0.793 52.263 53.050 0.009 0.000 0.832 138 N CB 1.778 40.321 38.487 0.094 0.000 1.645 138 N HN 0.733 nan 8.380 nan 0.000 0.586 139 T N 1.686 116.230 114.554 -0.018 0.000 2.903 139 T HA 0.044 4.394 4.350 -0.001 0.000 0.299 139 T C 0.110 174.790 174.700 -0.033 0.000 1.041 139 T CA 0.879 62.967 62.100 -0.021 0.000 1.138 139 T CB -0.081 68.785 68.868 -0.002 0.000 1.040 139 T HN 0.690 nan 8.240 nan 0.000 0.524 140 S N 1.844 117.529 115.700 -0.024 0.000 3.613 140 S HA -0.149 4.321 4.470 -0.001 0.000 0.631 140 S C 1.295 175.866 174.600 -0.048 0.000 2.436 140 S CA 0.291 58.482 58.200 -0.016 0.000 3.105 140 S CB -1.359 61.831 63.200 -0.017 0.000 0.305 140 S HN 1.258 nan 8.310 nan 0.000 1.433 141 G N 0.605 109.375 108.800 -0.051 0.000 3.609 141 G HA2 0.467 4.427 3.960 -0.001 0.000 0.280 141 G HA3 0.467 4.427 3.960 -0.001 0.000 0.280 141 G C -0.077 174.725 174.900 -0.162 0.000 1.155 141 G CA 0.109 45.151 45.100 -0.097 0.000 0.876 141 G HN 0.658 nan 8.290 nan 0.000 0.535 142 V N 1.299 121.114 119.914 -0.166 0.000 2.540 142 V HA 0.435 4.554 4.120 -0.001 0.000 0.297 142 V C 0.699 176.590 176.094 -0.338 0.000 1.024 142 V CA 0.182 62.335 62.300 -0.244 0.000 1.105 142 V CB 0.442 32.120 31.823 -0.241 0.000 0.938 142 V HN 0.472 nan 8.190 nan 0.000 0.482 143 A N 5.505 128.126 122.820 -0.332 0.000 2.380 143 A HA 0.893 5.212 4.320 -0.001 0.000 0.315 143 A C -1.455 175.923 177.584 -0.343 0.000 1.101 143 A CA -0.559 51.371 52.037 -0.179 0.000 0.771 143 A CB 1.214 20.280 19.000 0.110 0.000 1.287 143 A HN 0.670 nan 8.150 nan 0.000 0.436 144 Y N 0.015 120.397 120.300 0.135 0.000 2.376 144 Y HA 0.564 5.114 4.550 -0.001 0.000 0.340 144 Y C -0.191 175.767 175.900 0.096 0.000 0.965 144 Y CA -0.847 57.298 58.100 0.076 0.000 1.078 144 Y CB 2.252 40.702 38.460 -0.017 0.000 1.193 144 Y HN 0.380 nan 8.280 nan 0.000 0.452 145 V N 2.660 122.729 119.914 0.258 0.000 2.588 145 V HA 0.490 4.610 4.120 -0.001 0.000 0.304 145 V C -0.424 175.738 176.094 0.114 0.000 1.042 145 V CA -0.801 61.603 62.300 0.173 0.000 0.877 145 V CB 2.173 34.067 31.823 0.120 0.000 0.996 145 V HN 0.821 nan 8.190 nan 0.000 0.425 146 T N 3.251 117.870 114.554 0.109 0.000 2.795 146 T HA 0.479 4.828 4.350 -0.001 0.000 0.282 146 T C 0.361 175.101 174.700 0.067 0.000 0.980 146 T CA -0.320 61.834 62.100 0.090 0.000 1.012 146 T CB 1.319 70.262 68.868 0.126 0.000 0.936 146 T HN 0.948 nan 8.240 nan 0.000 0.457 147 T N 1.400 115.908 114.554 -0.077 0.000 2.816 147 T HA 0.293 4.643 4.350 -0.001 0.000 0.282 147 T C -1.785 172.520 174.700 -0.657 0.000 0.993 147 T CA -1.805 60.125 62.100 -0.283 0.000 0.994 147 T CB 0.550 69.263 68.868 -0.259 0.000 1.025 147 T HN 0.127 nan 8.240 nan 0.000 0.529 148 P HA -0.044 nan 4.420 nan 0.000 0.219 148 P C 1.282 178.088 177.300 -0.823 0.000 1.146 148 P CA 0.997 63.007 63.100 -1.815 0.000 0.808 148 P CB -0.116 30.475 31.700 -1.848 0.000 0.779 149 S N -2.503 112.889 115.700 -0.513 0.000 2.634 149 S HA 0.393 4.862 4.470 -0.001 0.000 0.221 149 S C 1.493 175.984 174.600 -0.182 0.000 0.952 149 S CA 0.207 58.238 58.200 -0.282 0.000 0.930 149 S CB -0.917 62.154 63.200 -0.215 0.000 0.780 149 S HN 0.277 nan 8.310 nan 0.000 0.498 150 G N 1.192 109.883 108.800 -0.181 0.000 2.141 150 G HA2 -0.299 3.660 3.960 -0.001 0.000 0.242 150 G HA3 -0.299 3.660 3.960 -0.001 0.000 0.242 150 G C -0.052 174.812 174.900 -0.060 0.000 0.982 150 G CA 0.186 45.238 45.100 -0.080 0.000 0.662 150 G HN 0.771 nan 8.290 nan 0.000 0.527 151 K N 0.301 120.652 120.400 -0.082 0.000 2.276 151 K HA 0.625 4.945 4.320 -0.001 0.000 0.283 151 K C 0.166 176.752 176.600 -0.024 0.000 1.044 151 K CA -0.810 55.445 56.287 -0.053 0.000 0.944 151 K CB 0.687 33.148 32.500 -0.064 0.000 1.012 151 K HN 0.246 nan 8.250 nan 0.000 0.472 152 L N 6.574 127.794 121.223 -0.004 0.000 2.261 152 L HA 0.337 4.676 4.340 -0.001 0.000 0.289 152 L C -1.182 175.724 176.870 0.060 0.000 1.059 152 L CA -0.080 54.777 54.840 0.028 0.000 0.816 152 L CB 0.280 42.341 42.059 0.003 0.000 1.191 152 L HN 0.650 nan 8.230 nan 0.000 0.431 153 L N 5.454 126.729 121.223 0.087 0.000 2.350 153 L HA 0.576 4.916 4.340 -0.001 0.000 0.275 153 L C 1.211 178.191 176.870 0.184 0.000 1.099 153 L CA -0.095 54.807 54.840 0.104 0.000 0.808 153 L CB 1.062 43.169 42.059 0.080 0.000 1.149 153 L HN 0.852 nan 8.230 nan 0.000 0.442 154 G N 1.723 110.623 108.800 0.166 0.000 2.144 154 G HA2 -0.210 3.750 3.960 -0.001 0.000 0.218 154 G HA3 -0.210 3.750 3.960 -0.001 0.000 0.218 154 G C 0.509 175.580 174.900 0.285 0.000 0.988 154 G CA 0.134 45.343 45.100 0.182 0.000 0.659 154 G HN 0.841 nan 8.290 nan 0.000 0.522 155 A N -0.621 122.347 122.820 0.247 0.000 2.348 155 A HA 0.524 4.843 4.320 -0.001 0.000 0.224 155 A C 0.978 178.640 177.584 0.129 0.000 1.227 155 A CA 1.201 53.373 52.037 0.224 0.000 0.885 155 A CB 0.258 19.314 19.000 0.093 0.000 0.933 155 A HN 0.382 nan 8.150 nan 0.000 0.506 156 D N -0.464 119.997 120.400 0.102 0.000 2.570 156 D HA 0.467 5.106 4.640 -0.001 0.000 0.266 156 D C 0.296 176.634 176.300 0.065 0.000 1.182 156 D CA 0.423 54.464 54.000 0.069 0.000 1.088 156 D CB 0.322 41.154 40.800 0.053 0.000 1.186 156 D HN 0.233 nan 8.370 nan 0.000 0.618 157 T N -2.856 111.729 114.554 0.051 0.000 2.916 157 T HA 0.685 5.035 4.350 -0.001 0.000 0.292 157 T C -0.712 174.018 174.700 0.050 0.000 1.064 157 T CA -0.822 61.306 62.100 0.048 0.000 1.011 157 T CB 1.649 70.540 68.868 0.039 0.000 1.152 157 T HN 0.225 nan 8.240 nan 0.000 0.510 158 V N 1.230 121.174 119.914 0.051 0.000 3.077 158 V HA 0.681 4.800 4.120 -0.001 0.000 0.299 158 V C -0.303 175.824 176.094 0.055 0.000 1.276 158 V CA -0.255 62.081 62.300 0.060 0.000 0.993 158 V CB 2.464 34.334 31.823 0.078 0.000 1.076 158 V HN 1.494 nan 8.190 nan 0.000 0.434 159 T N 3.336 117.924 114.554 0.057 0.000 2.913 159 T HA 0.452 4.802 4.350 -0.001 0.000 0.287 159 T C 1.249 175.984 174.700 0.059 0.000 1.008 159 T CA -0.421 61.708 62.100 0.048 0.000 1.067 159 T CB 1.269 70.162 68.868 0.042 0.000 0.996 159 T HN 0.582 nan 8.240 nan 0.000 0.513 160 L N 1.605 122.854 121.223 0.044 0.000 2.083 160 L HA -0.134 4.205 4.340 -0.001 0.000 0.209 160 L C 3.155 180.059 176.870 0.058 0.000 1.083 160 L CA 1.720 56.586 54.840 0.044 0.000 0.752 160 L CB -0.708 41.364 42.059 0.022 0.000 0.899 160 L HN 0.996 nan 8.230 nan 0.000 0.433 161 S N -1.633 114.095 115.700 0.047 0.000 2.359 161 S HA -0.247 4.223 4.470 -0.001 0.000 0.224 161 S C 2.180 176.812 174.600 0.054 0.000 1.035 161 S CA 1.615 59.841 58.200 0.043 0.000 1.018 161 S CB -0.562 62.655 63.200 0.029 0.000 0.876 161 S HN 0.375 nan 8.310 nan 0.000 0.448 162 S N 1.016 116.757 115.700 0.068 0.000 2.368 162 S HA 0.115 4.584 4.470 -0.001 0.000 0.224 162 S C 1.875 176.573 174.600 0.163 0.000 1.029 162 S CA 0.950 59.202 58.200 0.086 0.000 0.988 162 S CB -0.690 62.566 63.200 0.095 0.000 0.838 162 S HN 0.559 nan 8.310 nan 0.000 0.462 163 L N 1.031 122.378 121.223 0.207 0.000 2.042 163 L HA -0.097 4.242 4.340 -0.001 0.000 0.210 163 L C 2.562 179.690 176.870 0.429 0.000 1.076 163 L CA 1.424 56.473 54.840 0.348 0.000 0.749 163 L CB -0.537 41.671 42.059 0.248 0.000 0.893 163 L HN 0.341 nan 8.230 nan 0.000 0.432 164 S N -0.368 115.480 115.700 0.247 0.000 2.419 164 S HA -0.193 4.276 4.470 -0.001 0.000 0.235 164 S C 1.737 176.426 174.600 0.149 0.000 1.019 164 S CA 1.095 59.432 58.200 0.228 0.000 0.982 164 S CB -0.125 63.139 63.200 0.106 0.000 0.789 164 S HN 0.404 nan 8.310 nan 0.000 0.490 165 K N 0.509 120.891 120.400 -0.031 0.000 2.211 165 K HA -0.104 4.215 4.320 -0.001 0.000 0.204 165 K C 1.101 177.501 176.600 -0.334 0.000 1.047 165 K CA 1.048 57.191 56.287 -0.240 0.000 0.935 165 K CB -0.234 32.004 32.500 -0.436 0.000 0.728 165 K HN 0.559 nan 8.250 nan 0.000 0.452 166 H N -1.107 117.945 119.070 -0.030 0.000 2.526 166 H HA 0.142 4.698 4.556 -0.001 0.000 0.274 166 H C -0.396 174.584 175.328 -0.579 0.000 0.999 166 H CA 0.252 56.117 56.048 -0.305 0.000 1.157 166 H CB 0.029 29.531 29.762 -0.433 0.000 1.407 166 H HN -0.008 nan 8.280 nan 0.000 0.568 167 F N 1.024 121.023 119.950 0.082 0.000 2.540 167 F HA 0.236 4.762 4.527 -0.000 0.000 0.317 167 F C 0.714 176.534 175.800 0.034 0.000 1.104 167 F CA -1.078 56.961 58.000 0.064 0.000 0.913 167 F CB 1.579 40.618 39.000 0.065 0.000 1.170 167 F HN -0.183 nan 8.300 nan 0.000 0.450 168 T N -0.397 114.278 114.554 0.201 0.000 2.874 168 T HA 0.832 5.181 4.350 -0.001 0.000 0.281 168 T C 0.163 174.933 174.700 0.117 0.000 0.994 168 T CA -0.186 61.985 62.100 0.118 0.000 1.015 168 T CB 1.470 70.387 68.868 0.082 0.000 1.028 168 T HN 1.447 nan 8.240 nan 0.000 0.523 169 G N 1.228 110.072 108.800 0.074 0.000 2.539 169 G HA2 0.199 4.159 3.960 -0.001 0.000 0.686 169 G HA3 0.199 4.159 3.960 -0.001 0.000 0.686 169 G C -3.170 171.756 174.900 0.043 0.000 1.258 169 G CA -0.729 44.405 45.100 0.056 0.000 0.846 169 G HN 0.797 nan 8.290 nan 0.000 0.647 170 P HA 0.426 nan 4.420 nan 0.000 0.272 170 P C 0.499 177.810 177.300 0.018 0.000 1.240 170 P CA -0.414 62.699 63.100 0.022 0.000 0.791 170 P CB 0.655 32.365 31.700 0.016 0.000 0.978 171 L N 0.832 122.064 121.223 0.014 0.000 2.453 171 L HA 0.200 4.540 4.340 -0.001 0.000 0.272 171 L C 0.804 177.676 176.870 0.004 0.000 1.182 171 L CA 0.754 55.600 54.840 0.010 0.000 0.858 171 L CB -0.092 41.972 42.059 0.009 0.000 1.120 171 L HN 0.424 nan 8.230 nan 0.000 0.474 172 T N 0.695 115.248 114.554 -0.002 0.000 2.909 172 T HA 0.266 4.616 4.350 -0.001 0.000 0.299 172 T C -0.408 174.285 174.700 -0.012 0.000 1.073 172 T CA -0.770 61.326 62.100 -0.007 0.000 0.999 172 T CB 1.779 70.640 68.868 -0.012 0.000 1.098 172 T HN 0.538 nan 8.240 nan 0.000 0.477 173 S N 1.742 117.435 115.700 -0.012 0.000 2.563 173 S HA 0.225 4.694 4.470 -0.001 0.000 0.284 173 S C 0.489 175.077 174.600 -0.019 0.000 1.331 173 S CA -0.520 57.672 58.200 -0.013 0.000 1.047 173 S CB -0.098 63.095 63.200 -0.011 0.000 0.859 173 S HN 0.473 nan 8.310 nan 0.000 0.514 174 I N 3.271 123.830 120.570 -0.018 0.000 2.529 174 I HA 0.199 4.368 4.170 -0.001 0.000 0.284 174 I C -2.003 174.100 176.117 -0.023 0.000 1.082 174 I CA -2.083 59.203 61.300 -0.023 0.000 1.406 174 I CB 0.136 38.126 38.000 -0.018 0.000 1.405 174 I HN 0.364 nan 8.210 nan 0.000 0.548 175 P HA 0.073 nan 4.420 nan 0.000 0.268 175 P C -0.330 176.959 177.300 -0.019 0.000 1.204 175 P CA -0.184 62.901 63.100 -0.025 0.000 0.768 175 P CB 0.442 32.123 31.700 -0.032 0.000 0.842 176 K N 1.074 121.465 120.400 -0.014 0.000 2.522 176 K HA 0.005 4.325 4.320 -0.001 0.000 0.194 176 K C 0.298 176.894 176.600 -0.007 0.000 1.026 176 K CA 0.462 56.743 56.287 -0.010 0.000 1.119 176 K CB 0.077 32.572 32.500 -0.008 0.000 0.856 176 K HN 0.363 nan 8.250 nan 0.000 0.513 177 D N 1.459 121.854 120.400 -0.008 0.000 2.963 177 D HA 0.094 4.734 4.640 -0.001 0.000 0.361 177 D C -0.604 175.692 176.300 -0.006 0.000 1.317 177 D CA -0.427 53.571 54.000 -0.003 0.000 0.832 177 D CB 0.099 40.900 40.800 0.002 0.000 1.135 177 D HN 0.177 nan 8.370 nan 0.000 0.476 178 I N -1.350 119.215 120.570 -0.009 0.000 2.428 178 I HA 0.557 4.727 4.170 -0.001 0.000 0.289 178 I C -2.151 173.961 176.117 -0.007 0.000 1.019 178 I CA -1.828 59.466 61.300 -0.011 0.000 1.351 178 I CB 0.611 38.604 38.000 -0.012 0.000 1.412 178 I HN -0.184 nan 8.210 nan 0.000 0.513 179 P HA 0.165 nan 4.420 nan 0.000 0.272 179 P C -0.191 177.110 177.300 0.002 0.000 1.230 179 P CA -0.200 62.896 63.100 -0.007 0.000 0.788 179 P CB 0.598 32.287 31.700 -0.018 0.000 0.949 180 D N 0.084 120.489 120.400 0.007 0.000 2.221 180 D HA -0.135 4.505 4.640 -0.001 0.000 0.204 180 D C 1.041 177.352 176.300 0.018 0.000 0.982 180 D CA 1.262 55.270 54.000 0.013 0.000 0.857 180 D CB -0.372 40.437 40.800 0.016 0.000 0.934 180 D HN 0.288 nan 8.370 nan 0.000 0.475 181 N N -0.098 118.615 118.700 0.021 0.000 2.461 181 N HA 0.048 4.788 4.740 -0.001 0.000 0.188 181 N C 0.071 175.598 175.510 0.028 0.000 1.134 181 N CA 0.143 53.211 53.050 0.030 0.000 0.878 181 N CB 0.504 39.016 38.487 0.041 0.000 0.972 181 N HN 0.277 nan 8.380 nan 0.000 0.456 182 I N 1.815 122.397 120.570 0.020 0.000 2.306 182 I HA 0.230 4.399 4.170 -0.001 0.000 0.288 182 I C -0.126 176.003 176.117 0.020 0.000 1.036 182 I CA -0.519 60.794 61.300 0.022 0.000 1.221 182 I CB 0.960 38.968 38.000 0.013 0.000 1.385 182 I HN -0.235 nan 8.210 nan 0.000 0.472 183 I N 6.137 126.722 120.570 0.025 0.000 2.363 183 I HA 0.157 4.327 4.170 -0.001 0.000 0.292 183 I C 0.909 177.037 176.117 0.019 0.000 1.075 183 I CA -0.104 61.208 61.300 0.021 0.000 1.333 183 I CB 0.985 38.999 38.000 0.024 0.000 1.415 183 I HN 0.599 nan 8.210 nan 0.000 0.502 184 A N 5.932 128.760 122.820 0.013 0.000 2.671 184 A HA 0.154 4.473 4.320 -0.001 0.000 0.306 184 A C 0.681 178.272 177.584 0.011 0.000 1.473 184 A CA -0.464 51.579 52.037 0.010 0.000 1.155 184 A CB -0.416 18.587 19.000 0.005 0.000 1.123 184 A HN 0.794 nan 8.150 nan 0.000 0.545 185 D N 1.204 121.612 120.400 0.014 0.000 2.398 185 D HA 0.132 4.772 4.640 -0.001 0.000 0.210 185 D C 0.226 176.533 176.300 0.012 0.000 1.094 185 D CA 0.537 54.545 54.000 0.013 0.000 0.839 185 D CB -0.337 40.472 40.800 0.016 0.000 0.963 185 D HN 0.431 nan 8.370 nan 0.000 0.506 186 V N -1.739 118.182 119.914 0.011 0.000 3.040 186 V HA 0.555 4.674 4.120 -0.001 0.000 0.312 186 V C -0.240 175.857 176.094 0.005 0.000 1.115 186 V CA -0.800 61.505 62.300 0.009 0.000 0.998 186 V CB 2.133 33.963 31.823 0.012 0.000 1.042 186 V HN -0.085 nan 8.190 nan 0.000 0.433 187 D N 0.511 120.913 120.400 0.004 0.000 2.369 187 D HA 0.564 5.203 4.640 -0.001 0.000 0.211 187 D C 0.337 176.636 176.300 -0.001 0.000 1.077 187 D CA 0.730 54.731 54.000 0.001 0.000 0.842 187 D CB 0.783 41.583 40.800 0.001 0.000 0.947 187 D HN 1.160 nan 8.370 nan 0.000 0.509 188 A N 0.070 122.890 122.820 0.000 0.000 2.574 188 A HA 0.678 4.997 4.320 -0.001 0.000 0.297 188 A C -0.908 176.676 177.584 0.000 0.000 1.062 188 A CA -0.537 51.499 52.037 -0.002 0.000 0.686 188 A CB 1.810 20.811 19.000 0.001 0.000 1.285 188 A HN 0.405 nan 8.150 nan 0.000 0.403 189 V N -1.721 118.189 119.914 -0.006 0.000 3.040 189 V HA 0.850 4.969 4.120 -0.001 0.000 0.312 189 V C -3.122 172.971 176.094 -0.001 0.000 1.115 189 V CA -2.916 59.382 62.300 -0.004 0.000 0.998 189 V CB 1.614 33.419 31.823 -0.031 0.000 1.042 189 V HN 0.607 nan 8.190 nan 0.000 0.433 190 P HA 0.136 nan 4.420 nan 0.000 0.264 190 P C 0.724 178.030 177.300 0.010 0.000 1.183 190 P CA 0.277 63.403 63.100 0.044 0.000 0.763 190 P CB 0.420 32.192 31.700 0.119 0.000 0.807 191 R N 3.003 123.514 120.500 0.018 0.000 2.119 191 R HA -0.223 4.117 4.340 -0.001 0.000 0.246 191 R C 1.962 178.258 176.300 -0.006 0.000 1.146 191 R CA 2.636 58.738 56.100 0.003 0.000 0.962 191 R CB -0.640 29.670 30.300 0.016 0.000 0.863 191 R HN 0.621 nan 8.270 nan 0.000 0.442 192 S N 0.313 116.035 115.700 0.036 0.000 2.399 192 S HA -0.155 4.314 4.470 -0.001 0.000 0.231 192 S C 1.929 176.478 174.600 -0.085 0.000 1.022 192 S CA 1.079 59.313 58.200 0.056 0.000 0.983 192 S CB -0.346 62.968 63.200 0.190 0.000 0.803 192 S HN 0.369 nan 8.310 nan 0.000 0.480 193 L N 2.120 123.179 121.223 -0.275 0.000 2.044 193 L HA 0.313 4.653 4.340 -0.001 0.000 0.205 193 L C 2.666 179.346 176.870 -0.317 0.000 1.075 193 L CA 1.654 56.096 54.840 -0.664 0.000 0.747 193 L CB -1.411 40.166 42.059 -0.804 0.000 0.903 193 L HN 0.313 nan 8.230 nan 0.000 0.435 194 A N -0.489 122.227 122.820 -0.175 0.000 1.902 194 A HA -0.232 4.088 4.320 -0.001 0.000 0.217 194 A C 2.290 179.825 177.584 -0.082 0.000 1.181 194 A CA 2.236 54.210 52.037 -0.105 0.000 0.623 194 A CB -0.588 18.374 19.000 -0.063 0.000 0.818 194 A HN 0.546 nan 8.150 nan 0.000 0.443 195 M N -0.893 118.668 119.600 -0.065 0.000 2.175 195 M HA -0.045 4.434 4.480 -0.001 0.000 0.264 195 M C 2.172 178.447 176.300 -0.042 0.000 1.063 195 M CA 1.021 56.298 55.300 -0.039 0.000 1.119 195 M CB -0.404 32.187 32.600 -0.015 0.000 1.377 195 M HN 0.421 nan 8.290 nan 0.000 0.415 196 L N 0.491 121.677 121.223 -0.062 0.000 1.971 196 L HA -0.284 4.056 4.340 -0.001 0.000 0.215 196 L C 2.331 179.168 176.870 -0.054 0.000 1.072 196 L CA 1.753 56.564 54.840 -0.047 0.000 0.758 196 L CB -0.459 41.551 42.059 -0.081 0.000 0.889 196 L HN 0.307 nan 8.230 nan 0.000 0.433 197 I N -0.780 119.742 120.570 -0.081 0.000 2.286 197 I HA -0.284 3.886 4.170 -0.001 0.000 0.248 197 I C 1.559 177.646 176.117 -0.049 0.000 1.115 197 I CA 1.119 62.380 61.300 -0.065 0.000 1.392 197 I CB -0.396 37.560 38.000 -0.074 0.000 1.065 197 I HN 0.242 nan 8.210 nan 0.000 0.418 198 D N 0.820 121.190 120.400 -0.049 0.000 2.336 198 D HA 0.026 4.666 4.640 -0.001 0.000 0.229 198 D C 1.613 177.888 176.300 -0.042 0.000 1.061 198 D CA 0.525 54.499 54.000 -0.042 0.000 0.875 198 D CB 0.330 41.107 40.800 -0.038 0.000 0.904 198 D HN 0.404 nan 8.370 nan 0.000 0.525 199 G N -0.150 108.626 108.800 -0.040 0.000 3.519 199 G HA2 0.099 4.059 3.960 -0.001 0.000 0.269 199 G HA3 0.099 4.059 3.960 -0.001 0.000 0.269 199 G C 0.309 175.181 174.900 -0.047 0.000 1.028 199 G CA -0.236 44.841 45.100 -0.039 0.000 0.809 199 G HN 0.033 nan 8.290 nan 0.000 0.521 200 L N 2.050 123.244 121.223 -0.049 0.000 2.536 200 L HA 0.450 4.790 4.340 -0.001 0.000 0.282 200 L C 0.916 177.732 176.870 -0.091 0.000 1.174 200 L CA 0.377 55.192 54.840 -0.041 0.000 0.989 200 L CB 0.397 42.448 42.059 -0.014 0.000 1.311 200 L HN 0.097 nan 8.230 nan 0.000 0.455 201 S N 1.269 116.901 115.700 -0.113 0.000 4.712 201 S HA -0.048 4.422 4.470 -0.001 0.000 0.036 201 S C 0.883 175.385 174.600 -0.163 0.000 0.862 201 S CA 0.253 58.309 58.200 -0.239 0.000 0.894 201 S CB -1.241 61.650 63.200 -0.516 0.000 0.319 201 S HN 0.795 nan 8.310 nan 0.000 0.805 202 N N 1.190 119.844 118.700 -0.076 0.000 2.416 202 N HA 0.145 4.884 4.740 -0.001 0.000 0.177 202 N C 0.792 176.286 175.510 -0.027 0.000 1.036 202 N CA 0.184 53.206 53.050 -0.046 0.000 0.901 202 N CB -0.182 38.298 38.487 -0.012 0.000 0.976 202 N HN 0.574 nan 8.380 nan 0.000 0.444 203 R N 0.000 120.493 120.500 -0.011 0.000 2.786 203 R HA 0.000 4.340 4.340 -0.001 0.000 0.208 203 R CA 0.000 56.109 56.100 0.016 0.000 0.921 203 R CB 0.000 30.313 30.300 0.021 0.000 0.687 203 R HN 0.000 nan 8.270 nan 0.000 0.535