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 1ppg_1_E DATA FIRST_RESID 16 DATA SEQUENCE IVGGRRARPH AWPFMVSLQL RXGGHFcGAT LIAPNFVMSA AHcVANVAVR DATA SEQUENCE VVLGAHNLSR REPTRQVFAV QRIFEXNGYD PVNLLNDIVI LQLNGSATIN DATA SEQUENCE ANVQVAQLPA QGRRLGNGVQ cLAMGWGLLG RNRXGIASVL QELNVTVVTS DATA SEQUENCE LXcXXXXXXX XRRSNVcTLV RQAGVCFGDS GSPLVcNXXX XGLIHGIASF DATA SEQUENCE VRGGASGLYP DAFAPVAQFV NWIDSIIQ 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 16 I HA 0.000 nan 4.170 nan 0.000 0.288 16 I C 0.000 176.122 176.117 0.008 0.000 1.063 16 I CA 0.000 61.301 61.300 0.001 0.000 1.566 16 I CB 0.000 37.990 38.000 -0.016 0.000 1.214 17 V N 4.856 124.775 119.914 0.008 0.000 2.488 17 V HA 0.513 4.626 4.120 -0.013 0.000 0.277 17 V C 1.351 177.451 176.094 0.010 0.000 1.046 17 V CA 0.933 63.242 62.300 0.014 0.000 0.986 17 V CB 0.918 32.750 31.823 0.015 0.000 0.989 17 V HN 1.146 nan 8.190 nan 0.000 0.475 18 G N 3.762 112.569 108.800 0.011 0.000 2.160 18 G HA2 -0.160 3.792 3.960 -0.013 0.000 0.251 18 G HA3 -0.160 3.792 3.960 -0.013 0.000 0.251 18 G C 0.489 175.393 174.900 0.006 0.000 1.008 18 G CA 0.141 45.247 45.100 0.010 0.000 0.724 18 G HN 1.280 nan 8.290 nan 0.000 0.514 19 G N -0.688 108.113 108.800 0.002 0.000 2.532 19 G HA2 0.826 4.778 3.960 -0.013 0.000 0.291 19 G HA3 0.826 4.778 3.960 -0.013 0.000 0.291 19 G C 0.154 175.055 174.900 0.002 0.000 1.349 19 G CA -0.318 44.781 45.100 -0.002 0.000 1.038 19 G HN 1.020 nan 8.290 nan 0.000 0.518 20 R N -1.251 119.252 120.500 0.005 0.000 2.867 20 R HA 0.589 4.921 4.340 -0.013 0.000 0.268 20 R C -0.746 175.561 176.300 0.013 0.000 1.014 20 R CA -1.070 55.038 56.100 0.012 0.000 0.946 20 R CB 1.682 31.996 30.300 0.023 0.000 1.208 20 R HN 0.336 nan 8.270 nan 0.000 0.477 21 R N 0.919 121.429 120.500 0.016 0.000 2.473 21 R HA 0.107 4.440 4.340 -0.013 0.000 0.315 21 R C 0.130 176.471 176.300 0.067 0.000 0.972 21 R CA 0.539 56.654 56.100 0.025 0.000 1.047 21 R CB 0.483 30.802 30.300 0.031 0.000 0.932 21 R HN 0.682 nan 8.270 nan 0.000 0.411 22 A N 3.775 126.653 122.820 0.096 0.000 2.366 22 A HA 0.127 4.439 4.320 -0.013 0.000 0.250 22 A C 0.198 177.840 177.584 0.096 0.000 1.099 22 A CA -0.171 51.957 52.037 0.152 0.000 0.794 22 A CB 0.357 19.487 19.000 0.217 0.000 1.056 22 A HN 0.740 nan 8.150 nan 0.000 0.499 23 R N 0.423 120.876 120.500 -0.079 0.000 2.390 23 R HA 0.301 4.633 4.340 -0.013 0.000 0.291 23 R C -2.512 173.494 176.300 -0.490 0.000 1.070 23 R CA -1.758 54.206 56.100 -0.226 0.000 1.014 23 R CB 0.372 30.527 30.300 -0.241 0.000 1.007 23 R HN 0.399 nan 8.270 nan 0.000 0.466 24 P HA -0.114 nan 4.420 nan 0.000 0.260 24 P C -0.905 175.916 177.300 -0.799 0.000 1.172 24 P CA 0.840 63.114 63.100 -1.376 0.000 0.760 24 P CB 0.244 31.406 31.700 -0.896 0.000 0.773 25 H N 0.974 119.806 119.070 -0.397 0.000 2.884 25 H HA -0.242 4.306 4.556 -0.013 0.000 0.289 25 H C 1.256 176.347 175.328 -0.394 0.000 1.142 25 H CA 0.871 56.759 56.048 -0.267 0.000 1.158 25 H CB -2.014 27.635 29.762 -0.188 0.000 1.325 25 H HN 0.578 nan 8.280 nan 0.000 0.366 26 A N -0.653 121.838 122.820 -0.549 0.000 2.067 26 A HA 0.024 4.336 4.320 -0.013 0.000 0.219 26 A C 0.687 177.388 177.584 -1.472 0.000 1.158 26 A CA 0.884 52.350 52.037 -0.952 0.000 0.661 26 A CB -0.090 18.300 19.000 -1.017 0.000 0.801 26 A HN 0.398 nan 8.150 nan 0.000 0.452 27 W N -0.437 120.709 121.300 -0.256 0.000 2.492 27 W HA 0.380 5.032 4.660 -0.014 0.000 0.287 27 W C -2.403 173.704 176.519 -0.687 0.000 1.008 27 W CA -1.750 55.252 57.345 -0.571 0.000 1.557 27 W CB 1.160 30.247 29.460 -0.620 0.000 1.419 27 W HN 0.060 nan 8.180 nan 0.000 0.408 28 P HA 0.026 nan 4.420 nan 0.000 0.253 28 P C 0.321 177.580 177.300 -0.068 0.000 1.459 28 P CA 0.141 63.154 63.100 -0.146 0.000 0.908 28 P CB -0.437 31.242 31.700 -0.035 0.000 1.470 29 F N -3.407 116.658 119.950 0.191 0.000 2.678 29 F HA 0.502 5.021 4.527 -0.013 0.000 0.305 29 F C 0.595 176.499 175.800 0.174 0.000 1.090 29 F CA -1.476 56.618 58.000 0.158 0.000 1.272 29 F CB -0.673 38.404 39.000 0.129 0.000 1.060 29 F HN -0.260 nan 8.300 nan 0.000 0.576 30 M N 2.875 122.503 119.600 0.047 0.000 2.143 30 M HA 0.462 4.934 4.480 -0.013 0.000 0.348 30 M C -0.964 175.530 176.300 0.324 0.000 1.375 30 M CA -0.869 54.549 55.300 0.197 0.000 1.124 30 M CB 0.522 33.149 32.600 0.044 0.000 1.669 30 M HN 0.001 nan 8.290 nan 0.000 0.469 31 V N 3.507 123.626 119.914 0.342 0.000 2.850 31 V HA 0.680 4.792 4.120 -0.013 0.000 0.315 31 V C -0.288 176.036 176.094 0.384 0.000 1.064 31 V CA -0.856 61.636 62.300 0.320 0.000 0.979 31 V CB 1.979 33.930 31.823 0.212 0.000 1.039 31 V HN 0.814 nan 8.190 nan 0.000 0.452 32 S N 2.813 118.642 115.700 0.215 0.000 2.640 32 S HA 0.604 5.066 4.470 -0.013 0.000 0.320 32 S C -0.900 173.657 174.600 -0.073 0.000 1.097 32 S CA -0.563 57.686 58.200 0.082 0.000 1.092 32 S CB 0.179 63.241 63.200 -0.231 0.000 0.988 32 S HN 0.554 nan 8.310 nan 0.000 0.470 33 L N 5.038 126.084 121.223 -0.296 0.000 2.305 33 L HA 0.506 4.839 4.340 -0.013 0.000 0.281 33 L C 0.094 176.737 176.870 -0.379 0.000 1.085 33 L CA -0.239 54.381 54.840 -0.366 0.000 0.813 33 L CB 1.170 42.778 42.059 -0.753 0.000 1.157 33 L HN 0.631 nan 8.230 nan 0.000 0.436 34 Q N 4.248 124.122 119.800 0.123 0.000 2.359 34 Q HA 0.653 4.986 4.340 -0.013 0.000 0.274 34 Q C -1.382 174.795 176.000 0.294 0.000 1.074 34 Q CA -0.792 55.162 55.803 0.251 0.000 0.810 34 Q CB 3.282 32.068 28.738 0.080 0.000 1.342 34 Q HN 0.491 nan 8.270 nan 0.000 0.427 35 L N 1.168 122.507 121.223 0.193 0.000 2.319 35 L HA 0.584 4.916 4.340 -0.013 0.000 0.267 35 L C 0.423 177.297 176.870 0.006 0.000 1.011 35 L CA -1.152 53.688 54.840 -0.001 0.000 0.818 35 L CB 1.317 43.266 42.059 -0.184 0.000 1.316 35 L HN 0.523 nan 8.230 nan 0.000 0.432 39 G N -0.732 108.105 108.800 0.061 0.000 2.336 39 G HA2 0.418 4.370 3.960 -0.013 0.000 0.286 39 G HA3 0.418 4.370 3.960 -0.013 0.000 0.286 39 G C -1.350 173.648 174.900 0.163 0.000 1.269 39 G CA -0.094 45.057 45.100 0.085 0.000 0.873 39 G HN 0.831 nan 8.290 nan 0.000 0.494 40 H N 0.041 119.125 119.070 0.024 0.000 2.964 40 H HA 0.434 4.982 4.556 -0.014 0.000 0.328 40 H C 1.101 176.505 175.328 0.125 0.000 1.030 40 H CA 1.165 57.211 56.048 -0.005 0.000 1.445 40 H CB 0.358 30.057 29.762 -0.105 0.000 1.449 40 H HN 0.564 nan 8.280 nan 0.000 0.581 41 F N 0.968 120.663 119.950 -0.425 0.000 2.740 41 F HA 0.431 4.949 4.527 -0.015 0.000 0.304 41 F C -0.281 175.349 175.800 -0.283 0.000 1.098 41 F CA -0.781 57.086 58.000 -0.221 0.000 1.258 41 F CB -0.052 38.885 39.000 -0.104 0.000 1.061 41 F HN 0.427 nan 8.300 nan 0.000 0.598 42 c N 0.315 118.189 118.600 -1.210 0.000 3.312 42 c HA 0.740 5.303 4.570 -0.013 0.000 0.332 42 c C 0.471 174.160 174.090 -0.669 0.000 1.340 42 c CA -0.698 55.205 56.329 -0.711 0.000 1.265 42 c CB 1.184 43.327 42.510 -0.611 0.000 1.563 42 c HN 0.691 nan 8.230 nan 0.000 0.471 43 G N 0.055 108.800 108.800 -0.093 0.000 2.491 43 G HA2 0.919 4.871 3.960 -0.013 0.000 0.327 43 G HA3 0.919 4.871 3.960 -0.013 0.000 0.327 43 G C -0.752 174.186 174.900 0.064 0.000 1.189 43 G CA 0.334 45.544 45.100 0.184 0.000 0.956 43 G HN 1.533 nan 8.290 nan 0.000 0.491 44 A N -0.815 122.092 122.820 0.145 0.000 2.557 44 A HA 0.876 5.188 4.320 -0.013 0.000 0.292 44 A C -0.637 177.056 177.584 0.182 0.000 1.139 44 A CA -0.584 51.523 52.037 0.117 0.000 0.665 44 A CB 1.219 20.263 19.000 0.075 0.000 1.285 44 A HN 0.939 nan 8.150 nan 0.000 0.433 45 T N 0.963 115.613 114.554 0.161 0.000 2.824 45 T HA 0.490 4.833 4.350 -0.013 0.000 0.282 45 T C -0.743 174.056 174.700 0.165 0.000 0.993 45 T CA -0.285 61.932 62.100 0.195 0.000 0.967 45 T CB 1.235 70.184 68.868 0.136 0.000 0.960 45 T HN 0.715 nan 8.240 nan 0.000 0.441 46 L N 5.106 126.454 121.223 0.208 0.000 2.433 46 L HA 0.352 4.685 4.340 -0.013 0.000 0.284 46 L C 0.891 177.835 176.870 0.123 0.000 1.120 46 L CA 0.103 55.040 54.840 0.162 0.000 0.879 46 L CB -0.483 41.687 42.059 0.184 0.000 1.232 46 L HN 0.766 nan 8.230 nan 0.000 0.454 47 I N 1.947 122.567 120.570 0.084 0.000 3.941 47 I HA 0.670 4.832 4.170 -0.013 0.000 0.321 47 I C 0.581 176.713 176.117 0.025 0.000 1.284 47 I CA 0.227 61.541 61.300 0.024 0.000 1.226 47 I CB 0.060 38.043 38.000 -0.028 0.000 1.045 47 I HN 0.554 nan 8.210 nan 0.000 0.420 48 A N 0.873 123.742 122.820 0.082 0.000 2.566 48 A HA 0.621 4.933 4.320 -0.013 0.000 0.290 48 A C -2.533 175.093 177.584 0.071 0.000 1.071 48 A CA -0.781 51.319 52.037 0.105 0.000 0.658 48 A CB 0.177 19.322 19.000 0.241 0.000 1.285 48 A HN -0.107 nan 8.150 nan 0.000 0.427 49 P HA 0.018 nan 4.420 nan 0.000 0.233 49 P C 0.345 177.527 177.300 -0.196 0.000 1.167 49 P CA 1.372 64.433 63.100 -0.065 0.000 0.770 49 P CB 0.112 31.779 31.700 -0.055 0.000 0.837 50 N N -2.150 116.434 118.700 -0.193 0.000 2.232 50 N HA 0.112 4.845 4.740 -0.013 0.000 0.240 50 N C -0.740 174.406 175.510 -0.607 0.000 1.307 50 N CA -0.159 52.628 53.050 -0.439 0.000 0.859 50 N CB 0.135 38.333 38.487 -0.482 0.000 1.260 50 N HN -0.003 nan 8.380 nan 0.000 0.501 51 F N 0.801 120.684 119.950 -0.113 0.000 2.588 51 F HA 0.621 5.142 4.527 -0.009 0.000 0.310 51 F C -0.187 175.586 175.800 -0.046 0.000 1.082 51 F CA -1.107 56.849 58.000 -0.073 0.000 0.929 51 F CB 2.263 41.201 39.000 -0.104 0.000 1.254 51 F HN -0.076 nan 8.300 nan 0.000 0.455 52 V N 0.744 120.789 119.914 0.220 0.000 2.925 52 V HA 0.723 4.836 4.120 -0.013 0.000 0.311 52 V C -1.208 174.968 176.094 0.137 0.000 1.104 52 V CA -0.887 61.500 62.300 0.145 0.000 0.954 52 V CB 2.060 33.953 31.823 0.117 0.000 1.022 52 V HN 0.872 nan 8.190 nan 0.000 0.427 53 M N 3.381 123.041 119.600 0.101 0.000 2.190 53 M HA 0.785 5.258 4.480 -0.013 0.000 0.312 53 M C -0.543 175.801 176.300 0.074 0.000 0.990 53 M CA 0.117 55.466 55.300 0.081 0.000 0.927 53 M CB 1.696 34.330 32.600 0.057 0.000 1.571 53 M HN 1.110 nan 8.290 nan 0.000 0.427 54 S N 2.745 118.477 115.700 0.054 0.000 2.973 54 S HA 0.907 5.369 4.470 -0.013 0.000 0.317 54 S C -1.580 173.005 174.600 -0.025 0.000 1.196 54 S CA -0.469 57.737 58.200 0.010 0.000 0.894 54 S CB 1.634 64.816 63.200 -0.029 0.000 1.292 54 S HN 0.835 nan 8.310 nan 0.000 0.614 55 A N 0.704 123.464 122.820 -0.100 0.000 2.274 55 A HA 0.739 5.051 4.320 -0.013 0.000 0.309 55 A C 1.030 178.452 177.584 -0.269 0.000 1.226 55 A CA 0.134 52.082 52.037 -0.148 0.000 0.853 55 A CB 0.538 19.408 19.000 -0.217 0.000 1.146 55 A HN 1.237 nan 8.150 nan 0.000 0.518 56 A N 1.719 124.353 122.820 -0.311 0.000 1.940 56 A HA -0.188 4.125 4.320 -0.013 0.000 0.219 56 A C 1.847 179.124 177.584 -0.511 0.000 1.176 56 A CA 1.904 53.668 52.037 -0.456 0.000 0.631 56 A CB -1.018 17.566 19.000 -0.694 0.000 0.814 56 A HN 1.105 nan 8.150 nan 0.000 0.446 57 H N -1.674 117.066 119.070 -0.551 0.000 2.457 57 H HA -0.109 4.440 4.556 -0.012 0.000 0.294 57 H C 1.910 177.208 175.328 -0.050 0.000 1.064 57 H CA 1.513 57.389 56.048 -0.287 0.000 1.330 57 H CB -0.835 28.900 29.762 -0.045 0.000 1.395 57 H HN 0.415 nan 8.280 nan 0.000 0.541 58 c N 1.472 119.766 118.600 -0.511 0.000 2.432 58 c HA -0.033 4.529 4.570 -0.013 0.000 0.282 58 c C 2.609 176.744 174.090 0.075 0.000 1.388 58 c CA 1.042 57.241 56.329 -0.216 0.000 1.777 58 c CB -0.687 41.666 42.510 -0.260 0.000 1.882 58 c HN 0.728 nan 8.230 nan 0.000 0.520 59 V N -2.659 117.255 119.914 0.000 0.000 3.432 59 V HA 0.542 4.654 4.120 -0.013 0.000 0.298 59 V C 0.683 176.788 176.094 0.018 0.000 1.464 59 V CA 0.235 62.563 62.300 0.047 0.000 1.046 59 V CB -0.796 31.052 31.823 0.043 0.000 0.887 59 V HN 0.236 nan 8.190 nan 0.000 0.441 60 A N 1.852 124.682 122.820 0.017 0.000 2.376 60 A HA 0.585 4.897 4.320 -0.013 0.000 0.298 60 A C 0.911 178.536 177.584 0.068 0.000 1.271 60 A CA 0.320 52.395 52.037 0.063 0.000 0.926 60 A CB -0.590 18.490 19.000 0.133 0.000 1.141 60 A HN 0.645 nan 8.150 nan 0.000 0.539 61 N N 0.567 119.290 118.700 0.038 0.000 2.952 61 N HA -0.140 4.592 4.740 -0.013 0.000 0.245 61 N C 0.021 175.513 175.510 -0.030 0.000 1.029 61 N CA 1.129 54.186 53.050 0.012 0.000 0.870 61 N CB -1.416 37.085 38.487 0.024 0.000 1.121 61 N HN 0.457 nan 8.380 nan 0.000 0.559 62 V N -0.768 119.120 119.914 -0.045 0.000 3.815 62 V HA 0.788 4.900 4.120 -0.013 0.000 0.284 62 V C 1.418 177.467 176.094 -0.077 0.000 1.266 62 V CA 0.664 62.901 62.300 -0.105 0.000 0.923 62 V CB 1.314 33.008 31.823 -0.216 0.000 1.267 62 V HN 0.485 nan 8.190 nan 0.000 0.461 63 A N -1.109 121.701 122.820 -0.016 0.000 3.737 63 A HA -0.145 4.167 4.320 -0.013 0.000 0.260 63 A C 0.416 177.999 177.584 -0.001 0.000 1.021 63 A CA 0.929 52.954 52.037 -0.021 0.000 1.356 63 A CB -2.231 16.739 19.000 -0.051 0.000 1.043 63 A HN 0.954 nan 8.150 nan 0.000 0.877 64 V N 1.241 121.167 119.914 0.022 0.000 2.686 64 V HA 0.446 4.558 4.120 -0.013 0.000 0.295 64 V C 0.971 177.121 176.094 0.093 0.000 1.055 64 V CA 0.272 62.625 62.300 0.088 0.000 1.050 64 V CB 1.138 33.048 31.823 0.145 0.000 0.984 64 V HN 0.515 nan 8.190 nan 0.000 0.482 65 R N 2.575 123.143 120.500 0.114 0.000 2.514 65 R HA 0.681 5.014 4.340 -0.013 0.000 0.301 65 R C -1.365 174.992 176.300 0.096 0.000 0.962 65 R CA -0.648 55.502 56.100 0.084 0.000 0.882 65 R CB 2.055 32.382 30.300 0.044 0.000 1.143 65 R HN 0.510 nan 8.270 nan 0.000 0.452 66 V N 3.977 123.956 119.914 0.108 0.000 2.326 66 V HA 0.239 4.351 4.120 -0.013 0.000 0.281 66 V C -0.429 175.752 176.094 0.145 0.000 1.015 66 V CA -0.736 61.642 62.300 0.129 0.000 0.823 66 V CB 1.589 33.524 31.823 0.187 0.000 1.009 66 V HN 0.472 nan 8.190 nan 0.000 0.436 67 V N 7.134 127.106 119.914 0.096 0.000 2.350 67 V HA 0.440 4.552 4.120 -0.013 0.000 0.276 67 V C 0.087 176.266 176.094 0.141 0.000 1.028 67 V CA -0.287 62.060 62.300 0.079 0.000 0.860 67 V CB 1.281 33.103 31.823 -0.002 0.000 0.990 67 V HN 0.621 nan 8.190 nan 0.000 0.453 68 L N 3.619 124.956 121.223 0.190 0.000 2.344 68 L HA 0.745 5.078 4.340 -0.013 0.000 0.272 68 L C 1.252 178.236 176.870 0.191 0.000 1.035 68 L CA -0.403 54.565 54.840 0.213 0.000 0.807 68 L CB 1.135 43.338 42.059 0.238 0.000 1.237 68 L HN 0.808 nan 8.230 nan 0.000 0.442 69 G N 1.171 110.100 108.800 0.214 0.000 2.221 69 G HA2 -0.157 3.795 3.960 -0.013 0.000 0.265 69 G HA3 -0.157 3.795 3.960 -0.013 0.000 0.265 69 G C 0.124 175.200 174.900 0.293 0.000 1.041 69 G CA 0.158 45.390 45.100 0.220 0.000 0.807 69 G HN 0.963 nan 8.290 nan 0.000 0.502 70 A N -1.207 121.815 122.820 0.337 0.000 2.293 70 A HA 0.859 5.171 4.320 -0.013 0.000 0.302 70 A C 0.491 178.406 177.584 0.551 0.000 1.119 70 A CA 0.788 53.043 52.037 0.362 0.000 0.823 70 A CB 1.138 20.222 19.000 0.139 0.000 1.097 70 A HN 1.151 nan 8.150 nan 0.000 0.491 71 H N 0.740 120.010 119.070 0.334 0.000 1.837 71 H HA 0.215 4.763 4.556 -0.013 0.000 0.168 71 H C -0.081 175.466 175.328 0.364 0.000 0.966 71 H CA 0.550 56.741 56.048 0.238 0.000 1.037 71 H CB 0.427 30.078 29.762 -0.185 0.000 1.008 71 H HN 0.548 nan 8.280 nan 0.000 0.340 72 N N 1.859 120.598 118.700 0.065 0.000 2.699 72 N HA 0.112 4.844 4.740 -0.013 0.000 0.232 72 N C 0.533 176.054 175.510 0.019 0.000 1.027 72 N CA -0.019 53.034 53.050 0.005 0.000 0.920 72 N CB 0.510 39.018 38.487 0.036 0.000 1.148 72 N HN 0.458 nan 8.380 nan 0.000 0.509 73 L N 1.336 122.527 121.223 -0.054 0.000 2.191 73 L HA -0.132 4.201 4.340 -0.013 0.000 0.212 73 L C 2.129 178.949 176.870 -0.083 0.000 1.103 73 L CA 0.964 55.705 54.840 -0.165 0.000 0.769 73 L CB -0.330 41.495 42.059 -0.391 0.000 0.908 73 L HN 0.490 nan 8.230 nan 0.000 0.438 74 S N -1.139 114.535 115.700 -0.044 0.000 2.561 74 S HA -0.009 4.454 4.470 -0.013 0.000 0.225 74 S C 1.144 175.740 174.600 -0.007 0.000 0.977 74 S CA -0.108 58.078 58.200 -0.023 0.000 0.926 74 S CB 0.052 63.247 63.200 -0.008 0.000 0.769 74 S HN 0.200 nan 8.310 nan 0.000 0.533 75 R N 1.664 122.167 120.500 0.005 0.000 2.541 75 R HA 0.474 4.806 4.340 -0.013 0.000 0.254 75 R C 0.066 176.378 176.300 0.019 0.000 1.130 75 R CA -1.016 55.097 56.100 0.022 0.000 1.152 75 R CB 0.367 30.695 30.300 0.047 0.000 1.222 75 R HN 0.197 nan 8.270 nan 0.000 0.579 76 R N 1.813 122.328 120.500 0.025 0.000 2.229 76 R HA 0.219 4.552 4.340 -0.013 0.000 0.332 76 R C -1.197 175.127 176.300 0.040 0.000 0.989 76 R CA 0.003 56.117 56.100 0.023 0.000 0.842 76 R CB 0.545 30.853 30.300 0.014 0.000 1.119 76 R HN 0.648 nan 8.270 nan 0.000 0.456 77 E N 6.467 126.696 120.200 0.048 0.000 2.185 77 E HA 0.245 4.587 4.350 -0.013 0.000 0.261 77 E C -1.715 174.910 176.600 0.043 0.000 0.879 77 E CA -2.031 54.410 56.400 0.068 0.000 0.756 77 E CB 2.219 31.996 29.700 0.128 0.000 1.152 77 E HN 0.427 nan 8.360 nan 0.000 0.416 78 P HA -0.239 nan 4.420 nan 0.000 0.217 78 P C 1.108 178.408 177.300 0.000 0.000 1.148 78 P CA 1.319 64.423 63.100 0.006 0.000 0.834 78 P CB 0.106 31.806 31.700 0.000 0.000 0.783 79 T N -0.188 114.367 114.554 0.001 0.000 2.760 79 T HA -0.158 4.185 4.350 -0.013 0.000 0.269 79 T C 1.064 175.773 174.700 0.015 0.000 1.047 79 T CA 1.066 63.151 62.100 -0.024 0.000 1.139 79 T CB -0.399 68.441 68.868 -0.046 0.000 0.855 79 T HN 0.322 nan 8.240 nan 0.000 0.471 80 R N 1.543 122.067 120.500 0.039 0.000 2.490 80 R HA 0.435 4.768 4.340 -0.013 0.000 0.278 80 R C -0.180 176.132 176.300 0.020 0.000 1.069 80 R CA -0.004 56.127 56.100 0.051 0.000 1.080 80 R CB 0.551 30.878 30.300 0.044 0.000 1.030 80 R HN 0.411 nan 8.270 nan 0.000 0.491 81 Q N 1.201 121.026 119.800 0.041 0.000 2.292 81 Q HA 0.354 4.686 4.340 -0.013 0.000 0.270 81 Q C -1.290 174.651 176.000 -0.098 0.000 1.024 81 Q CA -0.717 55.073 55.803 -0.021 0.000 0.768 81 Q CB 2.948 31.799 28.738 0.188 0.000 1.250 81 Q HN 0.272 nan 8.270 nan 0.000 0.447 82 V N 4.151 123.840 119.914 -0.376 0.000 2.347 82 V HA 0.501 4.613 4.120 -0.013 0.000 0.280 82 V C -0.768 174.947 176.094 -0.632 0.000 1.021 82 V CA -0.212 61.893 62.300 -0.324 0.000 0.847 82 V CB 0.162 31.875 31.823 -0.183 0.000 0.990 82 V HN 0.601 nan 8.190 nan 0.000 0.444 83 F N 2.194 122.152 119.950 0.013 0.000 2.697 83 F HA 0.922 5.447 4.527 -0.003 0.000 0.386 83 F C 0.507 176.312 175.800 0.009 0.000 1.154 83 F CA -0.679 57.325 58.000 0.006 0.000 1.108 83 F CB 1.492 40.492 39.000 0.001 0.000 1.429 83 F HN 0.505 nan 8.300 nan 0.000 0.509 84 A N -0.194 122.747 122.820 0.201 0.000 2.515 84 A HA 0.759 5.072 4.320 -0.013 0.000 0.296 84 A C -1.748 175.905 177.584 0.115 0.000 1.094 84 A CA -0.722 51.383 52.037 0.114 0.000 0.718 84 A CB 1.270 20.308 19.000 0.063 0.000 1.307 84 A HN 0.400 nan 8.150 nan 0.000 0.408 85 V N 1.533 121.497 119.914 0.083 0.000 2.432 85 V HA 0.197 4.310 4.120 -0.013 0.000 0.275 85 V C 1.231 177.350 176.094 0.041 0.000 1.043 85 V CA 0.142 62.482 62.300 0.066 0.000 0.925 85 V CB 1.041 32.904 31.823 0.067 0.000 0.985 85 V HN 1.114 nan 8.190 nan 0.000 0.466 86 Q N 3.545 123.361 119.800 0.027 0.000 2.212 86 Q HA 0.147 4.480 4.340 -0.013 0.000 0.199 86 Q C 0.962 176.960 176.000 -0.003 0.000 0.950 86 Q CA 0.877 56.687 55.803 0.011 0.000 0.863 86 Q CB 0.477 29.215 28.738 0.000 0.000 0.944 86 Q HN 0.737 nan 8.270 nan 0.000 0.465 87 R N -0.357 120.141 120.500 -0.003 0.000 2.712 87 R HA 0.414 4.747 4.340 -0.013 0.000 0.272 87 R C -1.813 174.431 176.300 -0.094 0.000 1.032 87 R CA -0.614 55.431 56.100 -0.091 0.000 0.874 87 R CB 1.063 31.301 30.300 -0.104 0.000 1.256 87 R HN 0.194 nan 8.270 nan 0.000 0.468 88 I N -0.638 119.788 120.570 -0.240 0.000 2.647 88 I HA 0.613 4.776 4.170 -0.013 0.000 0.295 88 I C -1.503 174.387 176.117 -0.378 0.000 1.078 88 I CA -0.911 60.318 61.300 -0.119 0.000 1.048 88 I CB 2.145 40.139 38.000 -0.012 0.000 1.239 88 I HN 0.401 nan 8.210 nan 0.000 0.421 89 F N 3.898 123.951 119.950 0.171 0.000 2.499 89 F HA 0.542 5.061 4.527 -0.013 0.000 0.333 89 F C 0.212 176.232 175.800 0.367 0.000 1.138 89 F CA -0.455 57.702 58.000 0.261 0.000 0.945 89 F CB 1.570 40.709 39.000 0.232 0.000 1.181 89 F HN 0.593 nan 8.300 nan 0.000 0.435 93 G N 2.177 110.900 108.800 -0.128 0.000 2.353 93 G HA2 -0.332 3.620 3.960 -0.013 0.000 0.294 93 G HA3 -0.332 3.620 3.960 -0.013 0.000 0.294 93 G C -0.370 174.538 174.900 0.014 0.000 1.077 93 G CA 0.197 45.270 45.100 -0.046 0.000 1.098 93 G HN 0.550 nan 8.290 nan 0.000 0.511 94 Y N 1.036 121.281 120.300 -0.092 0.000 2.712 94 Y HA 0.408 4.951 4.550 -0.012 0.000 0.333 94 Y C 0.261 176.139 175.900 -0.036 0.000 1.225 94 Y CA -0.345 57.721 58.100 -0.057 0.000 1.499 94 Y CB 1.086 39.528 38.460 -0.030 0.000 1.288 94 Y HN 0.285 nan 8.280 nan 0.000 0.575 95 D N 8.427 128.621 120.400 -0.344 0.000 2.464 95 D HA 0.279 4.912 4.640 -0.013 0.000 0.243 95 D C -2.210 173.648 176.300 -0.737 0.000 1.104 95 D CA -2.210 51.523 54.000 -0.444 0.000 0.883 95 D CB 1.570 42.256 40.800 -0.190 0.000 1.050 95 D HN 0.321 nan 8.370 nan 0.000 0.524 96 P HA -0.091 nan 4.420 nan 0.000 0.223 96 P C 1.324 178.414 177.300 -0.350 0.000 1.151 96 P CA 0.273 62.900 63.100 -0.788 0.000 0.787 96 P CB 0.681 32.071 31.700 -0.516 0.000 0.788 97 V N -0.413 119.326 119.914 -0.291 0.000 2.992 97 V HA 0.093 4.206 4.120 -0.013 0.000 0.250 97 V C 1.467 177.448 176.094 -0.190 0.000 1.090 97 V CA 1.299 63.482 62.300 -0.195 0.000 1.101 97 V CB -0.676 31.059 31.823 -0.147 0.000 0.743 97 V HN 0.031 nan 8.190 nan 0.000 0.468 98 N N 0.246 118.831 118.700 -0.192 0.000 2.299 98 N HA 0.211 4.943 4.740 -0.013 0.000 0.187 98 N C 0.482 175.862 175.510 -0.216 0.000 1.099 98 N CA 0.227 53.175 53.050 -0.170 0.000 0.867 98 N CB 0.598 39.022 38.487 -0.105 0.000 0.974 98 N HN 0.389 nan 8.380 nan 0.000 0.477 99 L N 0.943 122.025 121.223 -0.235 0.000 3.601 99 L HA -0.202 4.130 4.340 -0.013 0.000 0.469 99 L C -0.756 176.132 176.870 0.030 0.000 1.294 99 L CA 0.257 55.004 54.840 -0.154 0.000 0.829 99 L CB -1.573 40.177 42.059 -0.515 0.000 1.628 99 L HN 0.171 nan 8.230 nan 0.000 0.868 100 L N 0.720 121.961 121.223 0.030 0.000 2.331 100 L HA 0.510 4.842 4.340 -0.013 0.000 0.275 100 L C 0.777 177.750 176.870 0.172 0.000 1.022 100 L CA -0.846 54.058 54.840 0.106 0.000 0.812 100 L CB 1.464 43.553 42.059 0.051 0.000 1.257 100 L HN 0.345 nan 8.230 nan 0.000 0.435 101 N N 1.352 120.171 118.700 0.198 0.000 2.714 101 N HA -0.212 4.521 4.740 -0.013 0.000 0.253 101 N C -0.430 175.113 175.510 0.054 0.000 1.024 101 N CA 0.621 53.714 53.050 0.072 0.000 0.726 101 N CB -1.181 37.293 38.487 -0.022 0.000 0.908 101 N HN 0.642 nan 8.380 nan 0.000 0.542 102 D N 0.880 121.359 120.400 0.131 0.000 2.713 102 D HA 0.382 5.015 4.640 -0.013 0.000 0.229 102 D C -0.124 176.141 176.300 -0.060 0.000 1.136 102 D CA -0.040 54.005 54.000 0.076 0.000 1.010 102 D CB -0.228 40.710 40.800 0.229 0.000 1.084 102 D HN 0.484 nan 8.370 nan 0.000 0.495 103 I N 1.401 121.860 120.570 -0.185 0.000 2.545 103 I HA 0.424 4.586 4.170 -0.013 0.000 0.292 103 I C -0.878 175.185 176.117 -0.089 0.000 1.040 103 I CA -0.831 60.364 61.300 -0.174 0.000 1.068 103 I CB 1.755 39.520 38.000 -0.392 0.000 1.251 103 I HN -0.055 nan 8.210 nan 0.000 0.424 104 V N 5.308 125.238 119.914 0.026 0.000 3.078 104 V HA 0.637 4.750 4.120 -0.013 0.000 0.311 104 V C -0.882 175.346 176.094 0.223 0.000 1.138 104 V CA -0.784 61.609 62.300 0.155 0.000 1.007 104 V CB 2.077 33.947 31.823 0.080 0.000 1.045 104 V HN 0.427 nan 8.190 nan 0.000 0.432 105 I N 2.672 123.432 120.570 0.317 0.000 2.493 105 I HA 0.544 4.706 4.170 -0.013 0.000 0.298 105 I C -0.733 175.609 176.117 0.375 0.000 0.998 105 I CA -0.566 60.888 61.300 0.255 0.000 1.137 105 I CB 1.816 39.856 38.000 0.067 0.000 1.310 105 I HN 0.557 nan 8.210 nan 0.000 0.445 106 L N 5.400 126.819 121.223 0.328 0.000 2.388 106 L HA 0.411 4.743 4.340 -0.013 0.000 0.267 106 L C -0.082 176.937 176.870 0.248 0.000 0.995 106 L CA -0.413 54.582 54.840 0.259 0.000 0.864 106 L CB 1.574 43.725 42.059 0.152 0.000 1.216 106 L HN 0.601 nan 8.230 nan 0.000 0.430 107 Q N 3.678 123.629 119.800 0.251 0.000 2.267 107 Q HA 0.531 4.864 4.340 -0.013 0.000 0.255 107 Q C -1.112 174.825 176.000 -0.105 0.000 0.923 107 Q CA -0.471 55.316 55.803 -0.026 0.000 0.925 107 Q CB 1.352 30.162 28.738 0.121 0.000 1.195 107 Q HN 0.594 nan 8.270 nan 0.000 0.417 108 L N 3.106 124.188 121.223 -0.236 0.000 2.399 108 L HA 0.241 4.574 4.340 -0.013 0.000 0.265 108 L C 1.409 178.218 176.870 -0.101 0.000 1.089 108 L CA -0.765 54.001 54.840 -0.123 0.000 0.802 108 L CB 0.816 42.708 42.059 -0.278 0.000 1.180 108 L HN 0.816 nan 8.230 nan 0.000 0.454 109 N N 0.215 118.948 118.700 0.056 0.000 2.515 109 N HA 0.004 4.737 4.740 -0.013 0.000 0.185 109 N C 0.283 175.855 175.510 0.104 0.000 1.109 109 N CA 0.488 53.582 53.050 0.074 0.000 0.903 109 N CB 0.337 38.884 38.487 0.101 0.000 0.969 109 N HN 0.674 nan 8.380 nan 0.000 0.450 110 G N -1.137 107.744 108.800 0.134 0.000 3.166 110 G HA2 0.513 4.465 3.960 -0.013 0.000 0.267 110 G HA3 0.513 4.465 3.960 -0.013 0.000 0.267 110 G C -1.738 172.975 174.900 -0.313 0.000 1.256 110 G CA -0.525 44.596 45.100 0.034 0.000 0.859 110 G HN 0.146 nan 8.290 nan 0.000 0.590 111 S N -0.999 114.549 115.700 -0.254 0.000 2.594 111 S HA 0.684 5.146 4.470 -0.013 0.000 0.296 111 S C 0.228 174.679 174.600 -0.249 0.000 1.124 111 S CA 0.102 58.115 58.200 -0.312 0.000 1.011 111 S CB 0.834 63.942 63.200 -0.153 0.000 1.016 111 S HN 1.255 nan 8.310 nan 0.000 0.485 112 A N 3.125 125.734 122.820 -0.352 0.000 2.280 112 A HA 0.633 4.945 4.320 -0.013 0.000 0.268 112 A C 0.234 177.836 177.584 0.030 0.000 1.111 112 A CA -0.312 51.669 52.037 -0.093 0.000 0.814 112 A CB 0.020 18.959 19.000 -0.103 0.000 1.093 112 A HN 0.720 nan 8.150 nan 0.000 0.498 113 T N 1.633 116.244 114.554 0.095 0.000 2.811 113 T HA 0.391 4.734 4.350 -0.013 0.000 0.309 113 T C -0.022 174.707 174.700 0.048 0.000 1.005 113 T CA 0.141 62.278 62.100 0.062 0.000 0.955 113 T CB -0.507 68.402 68.868 0.069 0.000 0.970 113 T HN 0.364 nan 8.240 nan 0.000 0.496 114 I N 5.775 126.365 120.570 0.032 0.000 2.683 114 I HA 0.187 4.349 4.170 -0.013 0.000 0.286 114 I C 1.023 177.154 176.117 0.023 0.000 1.175 114 I CA 0.673 61.992 61.300 0.032 0.000 1.429 114 I CB 0.100 38.116 38.000 0.028 0.000 1.371 114 I HN 0.768 nan 8.210 nan 0.000 0.569 115 N N 4.128 122.840 118.700 0.020 0.000 3.449 115 N HA 0.365 5.097 4.740 -0.013 0.000 0.312 115 N C 0.139 175.642 175.510 -0.011 0.000 1.557 115 N CA -0.392 52.659 53.050 0.001 0.000 0.864 115 N CB 0.745 39.229 38.487 -0.006 0.000 1.799 115 N HN 0.325 nan 8.380 nan 0.000 0.554 116 A N -0.370 122.427 122.820 -0.038 0.000 2.119 116 A HA 0.024 4.336 4.320 -0.013 0.000 0.217 116 A C 0.909 178.457 177.584 -0.061 0.000 1.153 116 A CA 1.237 53.244 52.037 -0.050 0.000 0.692 116 A CB -1.003 17.955 19.000 -0.070 0.000 0.799 116 A HN 0.692 nan 8.150 nan 0.000 0.458 117 N N -1.683 116.971 118.700 -0.077 0.000 2.171 117 N HA 0.293 5.026 4.740 -0.013 0.000 0.212 117 N C -1.083 174.436 175.510 0.014 0.000 1.184 117 N CA 0.063 53.058 53.050 -0.092 0.000 0.888 117 N CB 1.802 40.114 38.487 -0.292 0.000 1.038 117 N HN 0.090 nan 8.380 nan 0.000 0.517 118 V N 1.489 121.418 119.914 0.026 0.000 2.555 118 V HA 0.317 4.429 4.120 -0.013 0.000 0.283 118 V C -0.921 175.219 176.094 0.076 0.000 1.020 118 V CA -0.616 61.727 62.300 0.072 0.000 0.883 118 V CB 1.377 33.251 31.823 0.085 0.000 1.030 118 V HN 0.077 nan 8.190 nan 0.000 0.448 119 Q N 2.046 121.910 119.800 0.106 0.000 2.484 119 Q HA 0.721 5.054 4.340 -0.013 0.000 0.285 119 Q C -1.132 174.986 176.000 0.196 0.000 1.097 119 Q CA -0.953 54.926 55.803 0.127 0.000 0.802 119 Q CB 3.293 32.105 28.738 0.124 0.000 1.444 119 Q HN 0.465 nan 8.270 nan 0.000 0.429 120 V N 1.593 121.597 119.914 0.151 0.000 2.461 120 V HA 0.425 4.537 4.120 -0.013 0.000 0.275 120 V C 0.062 176.231 176.094 0.126 0.000 1.047 120 V CA -0.352 62.027 62.300 0.133 0.000 0.955 120 V CB 0.878 32.742 31.823 0.069 0.000 0.988 120 V HN 0.863 nan 8.190 nan 0.000 0.471 121 A N 5.263 128.132 122.820 0.082 0.000 2.406 121 A HA 0.392 4.705 4.320 -0.013 0.000 0.243 121 A C 0.157 177.658 177.584 -0.138 0.000 1.082 121 A CA -0.193 51.741 52.037 -0.170 0.000 0.786 121 A CB 0.159 18.911 19.000 -0.412 0.000 1.029 121 A HN 0.856 nan 8.150 nan 0.000 0.495 122 Q N 0.403 120.097 119.800 -0.176 0.000 2.257 122 Q HA 0.565 4.897 4.340 -0.013 0.000 0.255 122 Q C -0.755 175.135 176.000 -0.184 0.000 0.920 122 Q CA -0.294 55.430 55.803 -0.132 0.000 0.927 122 Q CB 1.503 30.186 28.738 -0.093 0.000 1.229 122 Q HN 0.640 nan 8.270 nan 0.000 0.433 123 L N 3.013 124.143 121.223 -0.155 0.000 2.469 123 L HA 0.513 4.845 4.340 -0.013 0.000 0.253 123 L C -1.847 174.911 176.870 -0.187 0.000 1.143 123 L CA -1.874 52.857 54.840 -0.181 0.000 0.804 123 L CB 0.112 42.096 42.059 -0.125 0.000 1.214 123 L HN 0.518 nan 8.230 nan 0.000 0.476 124 P HA 0.360 nan 4.420 nan 0.000 0.332 124 P C -1.295 175.959 177.300 -0.077 0.000 1.298 124 P CA -0.459 62.538 63.100 -0.172 0.000 0.755 124 P CB 0.668 32.213 31.700 -0.259 0.000 1.465 125 A N -0.895 121.910 122.820 -0.026 0.000 2.281 125 A HA 0.426 4.738 4.320 -0.013 0.000 0.329 125 A C -0.031 177.547 177.584 -0.011 0.000 1.122 125 A CA -0.369 51.657 52.037 -0.018 0.000 0.850 125 A CB -0.096 18.901 19.000 -0.005 0.000 1.207 125 A HN 0.447 nan 8.150 nan 0.000 0.495 126 Q N 0.318 120.111 119.800 -0.013 0.000 2.239 126 Q HA 0.385 4.718 4.340 -0.013 0.000 0.286 126 Q C 0.999 176.987 176.000 -0.019 0.000 1.102 126 Q CA 1.806 57.600 55.803 -0.014 0.000 0.936 126 Q CB -0.327 28.407 28.738 -0.008 0.000 1.127 126 Q HN 2.045 nan 8.270 nan 0.000 0.380 127 G N 3.593 112.373 108.800 -0.033 0.000 2.143 127 G HA2 -0.330 3.622 3.960 -0.013 0.000 0.248 127 G HA3 -0.330 3.622 3.960 -0.013 0.000 0.248 127 G C -0.085 174.807 174.900 -0.013 0.000 0.991 127 G CA 0.166 45.243 45.100 -0.038 0.000 0.689 127 G HN 0.634 nan 8.290 nan 0.000 0.522 128 R N 0.952 121.461 120.500 0.015 0.000 2.446 128 R HA 0.341 4.673 4.340 -0.013 0.000 0.314 128 R C 0.920 177.232 176.300 0.020 0.000 1.003 128 R CA 0.255 56.377 56.100 0.036 0.000 1.018 128 R CB 0.111 30.475 30.300 0.106 0.000 0.945 128 R HN 0.421 nan 8.270 nan 0.000 0.419 129 R N 4.537 125.026 120.500 -0.018 0.000 2.368 129 R HA 0.297 4.629 4.340 -0.013 0.000 0.302 129 R C -0.326 175.923 176.300 -0.085 0.000 1.002 129 R CA -0.845 55.230 56.100 -0.041 0.000 0.929 129 R CB 1.176 31.455 30.300 -0.036 0.000 1.073 129 R HN 0.454 nan 8.270 nan 0.000 0.464 130 L N 2.491 123.642 121.223 -0.120 0.000 2.281 130 L HA 0.229 4.562 4.340 -0.013 0.000 0.285 130 L C 1.038 177.836 176.870 -0.120 0.000 1.074 130 L CA -0.277 54.452 54.840 -0.186 0.000 0.817 130 L CB 1.210 43.115 42.059 -0.256 0.000 1.168 130 L HN 0.731 nan 8.230 nan 0.000 0.434 131 G N 2.767 111.499 108.800 -0.114 0.000 2.527 131 G HA2 -0.050 3.903 3.960 -0.013 0.000 0.248 131 G HA3 -0.050 3.903 3.960 -0.013 0.000 0.248 131 G C 0.095 174.949 174.900 -0.076 0.000 1.231 131 G CA -0.482 44.571 45.100 -0.078 0.000 0.838 131 G HN 0.693 nan 8.290 nan 0.000 0.570 132 N N 0.398 119.066 118.700 -0.054 0.000 2.411 132 N HA 0.204 4.936 4.740 -0.013 0.000 0.261 132 N C 1.322 176.804 175.510 -0.047 0.000 1.248 132 N CA 1.683 54.706 53.050 -0.046 0.000 0.885 132 N CB 0.788 39.257 38.487 -0.031 0.000 1.062 132 N HN 1.040 nan 8.380 nan 0.000 0.471 133 G N 1.870 110.641 108.800 -0.049 0.000 2.253 133 G HA2 -0.237 3.715 3.960 -0.013 0.000 0.209 133 G HA3 -0.237 3.715 3.960 -0.013 0.000 0.209 133 G C -0.101 174.765 174.900 -0.057 0.000 0.997 133 G CA 0.017 45.090 45.100 -0.046 0.000 0.640 133 G HN 0.571 nan 8.290 nan 0.000 0.496 134 V N 3.317 123.185 119.914 -0.076 0.000 2.485 134 V HA 0.285 4.397 4.120 -0.013 0.000 0.287 134 V C 0.554 176.592 176.094 -0.094 0.000 1.022 134 V CA 0.054 62.298 62.300 -0.094 0.000 1.067 134 V CB 1.420 33.163 31.823 -0.133 0.000 0.967 134 V HN 0.370 nan 8.190 nan 0.000 0.479 135 Q N 3.694 123.448 119.800 -0.078 0.000 2.295 135 Q HA 0.372 4.704 4.340 -0.013 0.000 0.259 135 Q C -0.356 175.592 176.000 -0.087 0.000 0.976 135 Q CA 0.057 55.819 55.803 -0.068 0.000 0.923 135 Q CB 1.330 30.041 28.738 -0.046 0.000 1.185 135 Q HN 0.877 nan 8.270 nan 0.000 0.410 136 c N 1.711 120.248 118.600 -0.105 0.000 3.307 136 c HA 0.664 5.226 4.570 -0.013 0.000 0.350 136 c C -0.792 173.212 174.090 -0.143 0.000 1.549 136 c CA -0.756 55.492 56.329 -0.135 0.000 1.396 136 c CB 1.642 44.037 42.510 -0.191 0.000 1.970 136 c HN 0.716 nan 8.230 nan 0.000 0.441 137 L N 1.617 122.727 121.223 -0.189 0.000 2.376 137 L HA 0.774 5.106 4.340 -0.013 0.000 0.275 137 L C -0.082 176.651 176.870 -0.228 0.000 0.987 137 L CA 0.000 54.710 54.840 -0.217 0.000 0.828 137 L CB 1.158 43.016 42.059 -0.334 0.000 1.249 137 L HN 0.922 nan 8.230 nan 0.000 0.409 138 A N 6.105 128.835 122.820 -0.151 0.000 2.337 138 A HA 1.004 5.316 4.320 -0.013 0.000 0.331 138 A C -0.765 176.760 177.584 -0.098 0.000 1.137 138 A CA -0.518 51.477 52.037 -0.069 0.000 0.807 138 A CB 1.423 20.453 19.000 0.049 0.000 1.250 138 A HN 0.816 nan 8.150 nan 0.000 0.468 139 M N 0.477 120.035 119.600 -0.070 0.000 2.490 139 M HA 0.763 5.235 4.480 -0.013 0.000 0.286 139 M C -0.538 175.702 176.300 -0.100 0.000 1.185 139 M CA -0.144 55.074 55.300 -0.136 0.000 0.912 139 M CB 1.857 34.303 32.600 -0.257 0.000 1.744 139 M HN 1.733 nan 8.290 nan 0.000 0.494 140 G N 0.959 109.648 108.800 -0.186 0.000 2.355 140 G HA2 0.421 4.373 3.960 -0.013 0.000 0.296 140 G HA3 0.421 4.373 3.960 -0.013 0.000 0.296 140 G C -2.023 172.765 174.900 -0.187 0.000 1.507 140 G CA -0.675 44.360 45.100 -0.109 0.000 0.823 140 G HN 0.867 nan 8.290 nan 0.000 0.569 141 W N 1.320 122.515 121.300 -0.175 0.000 2.926 141 W HA 0.391 5.046 4.660 -0.008 0.000 0.419 141 W C 0.972 177.336 176.519 -0.258 0.000 0.993 141 W CA -0.172 56.959 57.345 -0.357 0.000 2.025 141 W CB 1.092 30.068 29.460 -0.807 0.000 1.152 141 W HN 0.825 nan 8.180 nan 0.000 0.659 142 G N 0.628 109.515 108.800 0.144 0.000 2.588 142 G HA2 0.364 4.316 3.960 -0.013 0.000 0.278 142 G HA3 0.364 4.316 3.960 -0.013 0.000 0.278 142 G C -0.201 174.781 174.900 0.137 0.000 1.307 142 G CA -0.705 44.508 45.100 0.189 0.000 1.016 142 G HN -0.057 nan 8.290 nan 0.000 0.503 143 L N -0.014 121.307 121.223 0.162 0.000 2.490 143 L HA 0.068 4.400 4.340 -0.013 0.000 0.274 143 L C 1.356 178.283 176.870 0.094 0.000 1.201 143 L CA -0.178 54.749 54.840 0.146 0.000 0.869 143 L CB 0.883 43.065 42.059 0.206 0.000 1.123 143 L HN 0.419 nan 8.230 nan 0.000 0.484 144 L N 3.007 124.276 121.223 0.076 0.000 2.554 144 L HA 0.215 4.548 4.340 -0.013 0.000 0.226 144 L C 0.852 177.753 176.870 0.052 0.000 1.137 144 L CA 0.225 55.096 54.840 0.052 0.000 0.863 144 L CB -0.306 41.778 42.059 0.042 0.000 0.985 144 L HN 0.855 nan 8.230 nan 0.000 0.451 145 G N -0.343 108.499 108.800 0.069 0.000 2.339 145 G HA2 0.024 3.976 3.960 -0.013 0.000 0.302 145 G HA3 0.024 3.976 3.960 -0.013 0.000 0.302 145 G C 0.057 175.004 174.900 0.079 0.000 1.425 145 G CA -0.670 44.468 45.100 0.064 0.000 0.899 145 G HN 0.127 nan 8.290 nan 0.000 0.619 146 R N -0.155 120.391 120.500 0.076 0.000 2.417 146 R HA -0.081 4.252 4.340 -0.013 0.000 0.220 146 R C 0.968 177.308 176.300 0.067 0.000 1.128 146 R CA 1.740 57.889 56.100 0.083 0.000 1.048 146 R CB -0.300 30.042 30.300 0.071 0.000 0.835 146 R HN 0.583 nan 8.270 nan 0.000 0.483 147 N N -0.047 118.688 118.700 0.060 0.000 1.952 147 N HA -0.035 4.698 4.740 -0.013 0.000 0.231 147 N C -0.179 175.360 175.510 0.048 0.000 1.378 147 N CA -0.458 52.621 53.050 0.049 0.000 0.828 147 N CB 0.342 38.852 38.487 0.038 0.000 1.097 147 N HN 0.139 nan 8.380 nan 0.000 0.476 151 I N 1.116 121.741 120.570 0.092 0.000 2.823 151 I HA 0.442 4.604 4.170 -0.013 0.000 0.290 151 I C 1.310 177.471 176.117 0.073 0.000 1.091 151 I CA -0.336 61.024 61.300 0.100 0.000 1.365 151 I CB 1.479 39.551 38.000 0.121 0.000 1.427 151 I HN 0.733 nan 8.210 nan 0.000 0.583 152 A N 4.183 127.053 122.820 0.083 0.000 2.386 152 A HA 0.289 4.601 4.320 -0.013 0.000 0.248 152 A C 0.887 178.536 177.584 0.108 0.000 1.082 152 A CA -0.090 52.003 52.037 0.093 0.000 0.789 152 A CB 0.622 19.698 19.000 0.127 0.000 1.025 152 A HN 0.823 nan 8.150 nan 0.000 0.490 153 S N -0.154 115.594 115.700 0.079 0.000 2.444 153 S HA 0.075 4.537 4.470 -0.013 0.000 0.223 153 S C 0.559 175.231 174.600 0.120 0.000 1.054 153 S CA 0.435 58.667 58.200 0.054 0.000 0.947 153 S CB 0.074 63.284 63.200 0.017 0.000 0.850 153 S HN 0.538 nan 8.310 nan 0.000 0.527 154 V N 4.066 123.999 119.914 0.032 0.000 2.408 154 V HA 0.279 4.391 4.120 -0.013 0.000 0.267 154 V C -0.069 175.908 176.094 -0.195 0.000 1.047 154 V CA -0.708 61.509 62.300 -0.139 0.000 0.937 154 V CB 0.660 32.388 31.823 -0.159 0.000 0.999 154 V HN 0.344 nan 8.190 nan 0.000 0.472 155 L N 6.274 127.201 121.223 -0.494 0.000 2.678 155 L HA -0.017 4.315 4.340 -0.013 0.000 0.285 155 L C 0.382 177.030 176.870 -0.370 0.000 1.233 155 L CA 1.197 55.517 54.840 -0.866 0.000 0.920 155 L CB 0.036 41.569 42.059 -0.875 0.000 1.176 155 L HN 0.659 nan 8.230 nan 0.000 0.495 156 Q N 5.098 124.705 119.800 -0.322 0.000 2.257 156 Q HA 0.463 4.796 4.340 -0.013 0.000 0.262 156 Q C -0.713 175.213 176.000 -0.123 0.000 0.997 156 Q CA -0.519 55.197 55.803 -0.145 0.000 0.873 156 Q CB 1.963 30.643 28.738 -0.096 0.000 1.312 156 Q HN 0.758 nan 8.270 nan 0.000 0.450 157 E N 0.787 120.956 120.200 -0.053 0.000 2.314 157 E HA 0.656 4.998 4.350 -0.013 0.000 0.272 157 E C -1.489 175.091 176.600 -0.033 0.000 0.884 157 E CA -0.970 55.397 56.400 -0.055 0.000 0.753 157 E CB 1.818 31.527 29.700 0.014 0.000 1.213 157 E HN 0.242 nan 8.360 nan 0.000 0.432 158 L N 2.460 123.651 121.223 -0.054 0.000 2.438 158 L HA 0.453 4.785 4.340 -0.013 0.000 0.270 158 L C -1.665 175.181 176.870 -0.040 0.000 0.972 158 L CA -0.451 54.372 54.840 -0.030 0.000 0.831 158 L CB 1.944 43.993 42.059 -0.016 0.000 1.273 158 L HN 0.627 nan 8.230 nan 0.000 0.405 159 N N 3.001 121.685 118.700 -0.026 0.000 2.442 159 N HA 0.565 5.297 4.740 -0.013 0.000 0.265 159 N C -0.652 174.839 175.510 -0.032 0.000 1.138 159 N CA 0.063 53.093 53.050 -0.033 0.000 0.956 159 N CB 1.038 39.515 38.487 -0.017 0.000 1.067 159 N HN 0.493 nan 8.380 nan 0.000 0.474 160 V N -0.673 119.211 119.914 -0.049 0.000 3.160 160 V HA 0.756 4.868 4.120 -0.013 0.000 0.310 160 V C -0.299 175.761 176.094 -0.058 0.000 1.181 160 V CA -0.787 61.490 62.300 -0.039 0.000 1.047 160 V CB 2.069 33.876 31.823 -0.028 0.000 1.068 160 V HN 0.472 nan 8.190 nan 0.000 0.441 161 T N 0.894 115.421 114.554 -0.044 0.000 2.863 161 T HA 0.640 4.982 4.350 -0.013 0.000 0.285 161 T C -0.397 174.271 174.700 -0.054 0.000 1.009 161 T CA -0.523 61.546 62.100 -0.053 0.000 0.989 161 T CB 1.655 70.502 68.868 -0.036 0.000 1.004 161 T HN 0.813 nan 8.240 nan 0.000 0.455 162 V N 3.305 123.175 119.914 -0.074 0.000 2.521 162 V HA 0.417 4.529 4.120 -0.013 0.000 0.286 162 V C 0.365 176.435 176.094 -0.040 0.000 1.034 162 V CA -0.386 61.874 62.300 -0.068 0.000 1.045 162 V CB 0.349 32.112 31.823 -0.099 0.000 0.974 162 V HN 0.779 nan 8.190 nan 0.000 0.480 163 V N 1.638 121.541 119.914 -0.020 0.000 2.686 163 V HA 0.587 4.700 4.120 -0.013 0.000 0.306 163 V C 0.473 176.566 176.094 -0.001 0.000 1.065 163 V CA 0.116 62.410 62.300 -0.009 0.000 0.894 163 V CB 1.547 33.371 31.823 0.001 0.000 1.004 163 V HN 0.829 nan 8.190 nan 0.000 0.424 164 T N -0.044 114.508 114.554 -0.003 0.000 3.044 164 T HA 0.193 4.536 4.350 -0.013 0.000 0.250 164 T C 0.884 175.592 174.700 0.013 0.000 1.081 164 T CA 0.442 62.544 62.100 0.004 0.000 1.040 164 T CB -0.056 68.810 68.868 -0.003 0.000 0.962 164 T HN 0.662 nan 8.240 nan 0.000 0.506 165 S N 1.567 117.275 115.700 0.012 0.000 2.600 165 S HA 0.532 4.994 4.470 -0.013 0.000 0.265 165 S C 0.053 174.673 174.600 0.035 0.000 1.325 165 S CA -0.678 57.533 58.200 0.018 0.000 1.002 165 S CB 0.315 63.520 63.200 0.009 0.000 0.921 165 S HN 0.387 nan 8.310 nan 0.000 0.554 178 R N 0.533 121.063 120.500 0.051 0.000 2.313 178 R HA 0.049 4.381 4.340 -0.013 0.000 0.199 178 R C 0.236 176.563 176.300 0.045 0.000 0.958 178 R CA 1.177 57.298 56.100 0.036 0.000 1.047 178 R CB 0.182 30.495 30.300 0.021 0.000 0.955 178 R HN 0.655 nan 8.270 nan 0.000 0.481 179 S N -1.560 114.184 115.700 0.074 0.000 2.664 179 S HA 0.250 4.713 4.470 -0.013 0.000 0.245 179 S C -0.429 174.256 174.600 0.143 0.000 1.019 179 S CA -0.817 57.438 58.200 0.092 0.000 0.996 179 S CB 0.114 63.377 63.200 0.105 0.000 0.878 179 S HN 0.149 nan 8.310 nan 0.000 0.493 180 N N -0.369 118.404 118.700 0.122 0.000 2.571 180 N HA 0.659 5.392 4.740 -0.013 0.000 0.273 180 N C -1.792 173.783 175.510 0.107 0.000 1.340 180 N CA -0.886 52.247 53.050 0.138 0.000 0.789 180 N CB 1.937 40.487 38.487 0.105 0.000 1.514 180 N HN 0.006 nan 8.380 nan 0.000 0.499 181 V N 0.653 120.655 119.914 0.145 0.000 2.435 181 V HA 0.508 4.620 4.120 -0.013 0.000 0.290 181 V C -0.660 175.540 176.094 0.176 0.000 1.030 181 V CA -0.448 61.916 62.300 0.107 0.000 0.881 181 V CB 0.933 32.795 31.823 0.065 0.000 0.983 181 V HN 0.757 nan 8.190 nan 0.000 0.445 182 c N 3.439 122.101 118.600 0.102 0.000 2.563 182 c HA 0.835 5.398 4.570 -0.013 0.000 0.314 182 c C 0.505 174.656 174.090 0.103 0.000 1.199 182 c CA -0.578 55.831 56.329 0.134 0.000 1.564 182 c CB 1.682 44.219 42.510 0.045 0.000 2.173 182 c HN 0.997 nan 8.230 nan 0.000 0.485 183 T N 0.756 115.418 114.554 0.180 0.000 2.942 183 T HA 0.878 5.221 4.350 -0.013 0.000 0.289 183 T C -1.095 173.654 174.700 0.081 0.000 1.044 183 T CA -0.665 61.499 62.100 0.107 0.000 1.023 183 T CB 1.701 70.632 68.868 0.105 0.000 1.123 183 T HN 0.573 nan 8.240 nan 0.000 0.512 184 L N 1.508 122.754 121.223 0.039 0.000 2.591 184 L HA 0.690 5.023 4.340 -0.013 0.000 0.257 184 L C -0.708 176.170 176.870 0.012 0.000 0.935 184 L CA -0.573 54.284 54.840 0.027 0.000 0.873 184 L CB 1.728 43.796 42.059 0.015 0.000 1.397 184 L HN 0.750 nan 8.230 nan 0.000 0.414 185 V N 2.797 122.718 119.914 0.011 0.000 6.957 185 V HA 0.644 4.756 4.120 -0.013 0.000 0.264 185 V C 0.320 176.414 176.094 -0.000 0.000 1.687 185 V CA -0.531 61.772 62.300 0.004 0.000 0.585 185 V CB 0.504 32.332 31.823 0.007 0.000 1.615 185 V HN 0.889 nan 8.190 nan 0.000 0.353 186 R N 0.041 120.540 120.500 -0.001 0.000 3.511 186 R HA -0.196 4.136 4.340 -0.013 0.000 0.611 186 R C -0.596 175.706 176.300 0.004 0.000 0.244 186 R CA 0.517 56.619 56.100 0.003 0.000 1.881 186 R CB -0.456 29.846 30.300 0.004 0.000 0.917 186 R HN 0.721 nan 8.270 nan 0.000 0.604 187 Q N 0.311 120.116 119.800 0.008 0.000 2.431 187 Q HA 0.612 4.944 4.340 -0.013 0.000 0.249 187 Q C -0.902 175.105 176.000 0.013 0.000 1.025 187 Q CA -0.230 55.580 55.803 0.011 0.000 0.835 187 Q CB 2.000 30.747 28.738 0.015 0.000 1.207 187 Q HN 0.534 nan 8.270 nan 0.000 0.490 188 A N 1.675 124.502 122.820 0.011 0.000 2.594 188 A HA 0.989 5.301 4.320 -0.013 0.000 0.295 188 A C -0.485 177.105 177.584 0.010 0.000 1.071 188 A CA -0.118 51.926 52.037 0.010 0.000 0.685 188 A CB 2.025 21.030 19.000 0.009 0.000 1.285 188 A HN 0.727 nan 8.150 nan 0.000 0.405 189 G N -1.062 107.742 108.800 0.006 0.000 2.327 189 G HA2 0.602 4.555 3.960 -0.013 0.000 0.291 189 G HA3 0.602 4.555 3.960 -0.013 0.000 0.291 189 G C -0.442 174.449 174.900 -0.015 0.000 1.290 189 G CA 0.284 45.388 45.100 0.005 0.000 0.857 189 G HN 2.203 nan 8.290 nan 0.000 0.520 190 V N -1.949 117.943 119.914 -0.037 0.000 2.924 190 V HA 0.736 4.848 4.120 -0.013 0.000 0.305 190 V C 0.572 176.583 176.094 -0.139 0.000 1.073 190 V CA 0.224 62.482 62.300 -0.070 0.000 1.098 190 V CB 0.741 32.503 31.823 -0.102 0.000 1.000 190 V HN 1.533 nan 8.190 nan 0.000 0.484 191 C N 2.978 122.195 119.300 -0.138 0.000 3.295 191 C HA 0.683 5.136 4.460 -0.013 0.000 0.370 191 C C -0.446 174.396 174.990 -0.248 0.000 1.974 191 C CA -0.896 57.971 59.018 -0.251 0.000 1.282 191 C CB 1.574 29.267 27.740 -0.079 0.000 2.380 191 C HN 0.882 nan 8.230 nan 0.000 0.443 192 F N 1.953 121.957 119.950 0.090 0.000 2.541 192 F HA 0.462 4.981 4.527 -0.013 0.000 0.378 192 F C 1.509 177.403 175.800 0.155 0.000 1.068 192 F CA 1.706 59.778 58.000 0.119 0.000 1.199 192 F CB 0.010 39.074 39.000 0.107 0.000 1.091 192 F HN 0.955 nan 8.300 nan 0.000 0.555 193 G N 2.160 111.143 108.800 0.305 0.000 2.195 193 G HA2 -0.262 3.691 3.960 -0.013 0.000 0.224 193 G HA3 -0.262 3.691 3.960 -0.013 0.000 0.224 193 G C 0.794 175.887 174.900 0.322 0.000 0.990 193 G CA 0.010 45.297 45.100 0.312 0.000 0.639 193 G HN 0.546 nan 8.290 nan 0.000 0.514 194 D N 1.086 121.605 120.400 0.199 0.000 2.355 194 D HA 0.185 4.817 4.640 -0.013 0.000 0.218 194 D C 1.384 177.753 176.300 0.116 0.000 1.004 194 D CA 0.662 54.755 54.000 0.155 0.000 0.880 194 D CB 0.159 40.996 40.800 0.062 0.000 0.911 194 D HN 0.363 nan 8.370 nan 0.000 0.528 195 S N -0.829 114.940 115.700 0.116 0.000 2.563 195 S HA 0.316 4.778 4.470 -0.013 0.000 0.284 195 S C 1.558 176.165 174.600 0.012 0.000 1.331 195 S CA 0.746 59.001 58.200 0.092 0.000 1.047 195 S CB 1.133 64.401 63.200 0.113 0.000 0.859 195 S HN 0.458 nan 8.310 nan 0.000 0.514 196 G N 2.094 110.905 108.800 0.019 0.000 2.241 196 G HA2 -0.244 3.708 3.960 -0.013 0.000 0.244 196 G HA3 -0.244 3.708 3.960 -0.013 0.000 0.244 196 G C 0.249 175.199 174.900 0.085 0.000 0.998 196 G CA 0.139 45.241 45.100 0.005 0.000 0.621 196 G HN 0.718 nan 8.290 nan 0.000 0.519 197 S N 3.303 119.075 115.700 0.120 0.000 2.601 197 S HA 0.564 5.027 4.470 -0.013 0.000 0.271 197 S C -1.738 172.965 174.600 0.172 0.000 1.305 197 S CA -0.522 57.770 58.200 0.153 0.000 1.022 197 S CB 1.820 65.109 63.200 0.148 0.000 0.940 197 S HN 0.435 nan 8.310 nan 0.000 0.525 198 P HA 0.213 nan 4.420 nan 0.000 0.274 198 P C -1.139 176.194 177.300 0.054 0.000 1.231 198 P CA -0.530 62.629 63.100 0.099 0.000 0.790 198 P CB 0.595 32.362 31.700 0.112 0.000 0.951 199 L N 3.867 125.065 121.223 -0.042 0.000 2.316 199 L HA 0.376 4.708 4.340 -0.013 0.000 0.280 199 L C -0.805 175.949 176.870 -0.194 0.000 1.006 199 L CA -0.722 53.971 54.840 -0.246 0.000 0.836 199 L CB 1.247 42.902 42.059 -0.674 0.000 1.221 199 L HN 0.132 nan 8.230 nan 0.000 0.418 200 V N 5.785 125.578 119.914 -0.202 0.000 2.328 200 V HA 0.539 4.652 4.120 -0.013 0.000 0.278 200 V C -0.780 175.235 176.094 -0.131 0.000 1.021 200 V CA -0.194 62.001 62.300 -0.175 0.000 0.838 200 V CB 0.985 32.680 31.823 -0.214 0.000 0.999 200 V HN 0.908 nan 8.190 nan 0.000 0.447 201 c N 8.009 126.598 118.600 -0.018 0.000 2.298 201 c HA 0.624 5.186 4.570 -0.013 0.000 0.323 201 c C 0.427 174.550 174.090 0.055 0.000 1.284 201 c CA -0.900 55.432 56.329 0.006 0.000 1.577 201 c CB -0.194 42.325 42.510 0.015 0.000 2.249 201 c HN 1.130 nan 8.230 nan 0.000 0.497 208 L N 2.020 123.217 121.223 -0.042 0.000 2.342 208 L HA 0.628 4.960 4.340 -0.013 0.000 0.271 208 L C -0.156 176.544 176.870 -0.284 0.000 1.008 208 L CA -1.229 53.510 54.840 -0.169 0.000 0.818 208 L CB 1.821 43.814 42.059 -0.111 0.000 1.296 208 L HN -0.033 nan 8.230 nan 0.000 0.427 209 I N 4.244 124.595 120.570 -0.366 0.000 2.311 209 I HA 0.059 4.221 4.170 -0.013 0.000 0.297 209 I C 1.051 176.960 176.117 -0.347 0.000 1.131 209 I CA 0.118 61.229 61.300 -0.315 0.000 1.289 209 I CB -0.081 37.754 38.000 -0.275 0.000 1.446 209 I HN 0.593 nan 8.210 nan 0.000 0.524 210 H N 4.042 123.045 119.070 -0.113 0.000 2.582 210 H HA 0.257 4.806 4.556 -0.012 0.000 0.269 210 H C 1.084 176.381 175.328 -0.051 0.000 0.962 210 H CA 0.311 56.307 56.048 -0.087 0.000 1.230 210 H CB 1.486 31.173 29.762 -0.124 0.000 1.445 210 H HN 0.622 nan 8.280 nan 0.000 0.528 211 G N 0.094 108.900 108.800 0.010 0.000 2.694 211 G HA2 0.560 4.513 3.960 -0.013 0.000 0.290 211 G HA3 0.560 4.513 3.960 -0.013 0.000 0.290 211 G C -1.281 173.743 174.900 0.206 0.000 1.386 211 G CA -0.600 44.570 45.100 0.116 0.000 0.872 211 G HN 0.041 nan 8.290 nan 0.000 0.475 212 I N 1.081 121.852 120.570 0.336 0.000 2.447 212 I HA 0.445 4.607 4.170 -0.013 0.000 0.287 212 I C 0.806 177.154 176.117 0.385 0.000 1.023 212 I CA -0.836 60.649 61.300 0.310 0.000 1.083 212 I CB 2.090 40.203 38.000 0.189 0.000 1.245 212 I HN 0.660 nan 8.210 nan 0.000 0.434 213 A N 4.400 127.420 122.820 0.334 0.000 2.500 213 A HA -0.011 4.302 4.320 -0.013 0.000 0.281 213 A C 1.121 178.685 177.584 -0.033 0.000 1.092 213 A CA 1.115 53.066 52.037 -0.144 0.000 0.909 213 A CB -0.096 18.876 19.000 -0.047 0.000 0.958 213 A HN 0.844 nan 8.150 nan 0.000 0.535 214 S N 2.079 117.725 115.700 -0.091 0.000 2.559 214 S HA 0.619 5.082 4.470 -0.013 0.000 0.212 214 S C 0.252 174.949 174.600 0.160 0.000 0.994 214 S CA 0.947 59.252 58.200 0.175 0.000 0.903 214 S CB -0.008 63.342 63.200 0.250 0.000 0.861 214 S HN 1.432 nan 8.310 nan 0.000 0.601 215 F N 1.270 121.103 119.950 -0.194 0.000 2.668 215 F HA 0.759 5.278 4.527 -0.013 0.000 0.309 215 F C -1.033 174.635 175.800 -0.219 0.000 1.117 215 F CA -1.414 56.465 58.000 -0.202 0.000 0.951 215 F CB 1.424 40.328 39.000 -0.160 0.000 1.323 215 F HN 0.103 nan 8.300 nan 0.000 0.451 216 V N 0.440 120.326 119.914 -0.046 0.000 2.769 216 V HA 0.785 4.897 4.120 -0.013 0.000 0.312 216 V C -0.803 175.297 176.094 0.011 0.000 1.058 216 V CA -1.012 61.223 62.300 -0.108 0.000 0.952 216 V CB 1.938 33.653 31.823 -0.180 0.000 1.019 216 V HN 0.990 nan 8.190 nan 0.000 0.445 217 R N 2.367 122.832 120.500 -0.058 0.000 2.562 217 R HA 0.681 5.014 4.340 -0.013 0.000 0.298 217 R C 0.749 176.989 176.300 -0.101 0.000 0.961 217 R CA -0.306 55.682 56.100 -0.187 0.000 0.881 217 R CB 1.697 31.665 30.300 -0.553 0.000 1.159 217 R HN 1.613 nan 8.270 nan 0.000 0.450 218 G N 1.153 109.910 108.800 -0.073 0.000 2.132 218 G HA2 -0.183 3.769 3.960 -0.013 0.000 0.234 218 G HA3 -0.183 3.769 3.960 -0.013 0.000 0.234 218 G C 0.674 175.639 174.900 0.107 0.000 0.989 218 G CA 0.222 45.388 45.100 0.111 0.000 0.676 218 G HN 1.266 nan 8.290 nan 0.000 0.522 219 G N 0.479 109.330 108.800 0.085 0.000 2.866 219 G HA2 0.269 4.221 3.960 -0.013 0.000 0.274 219 G HA3 0.269 4.221 3.960 -0.013 0.000 0.274 219 G C 1.557 176.478 174.900 0.035 0.000 1.413 219 G CA 2.737 47.900 45.100 0.105 0.000 0.997 219 G HN 2.276 nan 8.290 nan 0.000 0.559 220 A N -0.546 122.276 122.820 0.003 0.000 2.641 220 A HA -0.046 4.266 4.320 -0.013 0.000 0.315 220 A C 2.298 179.902 177.584 0.034 0.000 1.518 220 A CA 2.809 54.857 52.037 0.017 0.000 0.945 220 A CB -1.823 17.187 19.000 0.017 0.000 0.954 220 A HN 2.587 nan 8.150 nan 0.000 0.448 221 S N -1.945 113.787 115.700 0.053 0.000 2.423 221 S HA 0.244 4.706 4.470 -0.013 0.000 0.231 221 S C 2.392 177.014 174.600 0.036 0.000 1.014 221 S CA 1.384 59.627 58.200 0.073 0.000 0.965 221 S CB -0.584 62.710 63.200 0.156 0.000 0.785 221 S HN 2.492 nan 8.310 nan 0.000 0.495 222 G N 1.092 109.907 108.800 0.025 0.000 2.284 222 G HA2 -0.310 3.642 3.960 -0.013 0.000 0.261 222 G HA3 -0.310 3.642 3.960 -0.013 0.000 0.261 222 G C 0.597 175.481 174.900 -0.028 0.000 0.997 222 G CA 0.639 45.740 45.100 0.001 0.000 0.621 222 G HN 0.554 nan 8.290 nan 0.000 0.534 223 L N -1.561 119.632 121.223 -0.050 0.000 2.349 223 L HA 0.477 4.809 4.340 -0.013 0.000 0.200 223 L C 0.723 177.491 176.870 -0.170 0.000 1.064 223 L CA 0.132 54.860 54.840 -0.186 0.000 0.821 223 L CB 0.361 42.192 42.059 -0.381 0.000 1.027 223 L HN 0.197 nan 8.230 nan 0.000 0.476 224 Y N 1.713 122.011 120.300 -0.002 0.000 2.342 224 Y HA 0.343 4.886 4.550 -0.013 0.000 0.334 224 Y C -1.875 174.011 175.900 -0.023 0.000 1.067 224 Y CA -3.065 55.032 58.100 -0.006 0.000 1.128 224 Y CB 0.292 38.753 38.460 0.002 0.000 1.200 224 Y HN 0.058 nan 8.280 nan 0.000 0.464 225 P HA -0.018 nan 4.420 nan 0.000 0.270 225 P C -0.776 176.513 177.300 -0.019 0.000 1.223 225 P CA -0.057 63.073 63.100 0.051 0.000 0.785 225 P CB 1.075 32.798 31.700 0.040 0.000 0.923 226 D N -0.445 119.927 120.400 -0.048 0.000 2.312 226 D HA 0.468 5.100 4.640 -0.013 0.000 0.248 226 D C -0.146 175.965 176.300 -0.316 0.000 1.086 226 D CA -0.062 53.802 54.000 -0.226 0.000 0.948 226 D CB 1.179 41.831 40.800 -0.247 0.000 1.162 226 D HN 0.380 nan 8.370 nan 0.000 0.446 227 A N 1.092 123.503 122.820 -0.682 0.000 2.355 227 A HA 0.662 4.975 4.320 -0.013 0.000 0.317 227 A C -1.320 175.896 177.584 -0.613 0.000 1.094 227 A CA -0.624 51.019 52.037 -0.658 0.000 0.764 227 A CB 0.675 18.799 19.000 -1.460 0.000 1.230 227 A HN 0.393 nan 8.150 nan 0.000 0.448 228 F N 1.043 120.915 119.950 -0.130 0.000 2.551 228 F HA 0.620 5.139 4.527 -0.013 0.000 0.316 228 F C 0.773 176.626 175.800 0.088 0.000 1.089 228 F CA -0.426 57.575 58.000 0.002 0.000 0.915 228 F CB 2.233 41.235 39.000 0.004 0.000 1.186 228 F HN 0.734 nan 8.300 nan 0.000 0.456 229 A N 3.869 126.873 122.820 0.308 0.000 2.492 229 A HA 0.364 4.676 4.320 -0.013 0.000 0.254 229 A C -2.381 175.431 177.584 0.379 0.000 1.091 229 A CA -1.223 51.021 52.037 0.345 0.000 0.768 229 A CB -0.636 18.526 19.000 0.269 0.000 1.028 229 A HN 0.370 nan 8.150 nan 0.000 0.498 230 P HA 0.135 nan 4.420 nan 0.000 0.260 230 P C 0.983 178.419 177.300 0.228 0.000 1.651 230 P CA -0.088 63.148 63.100 0.226 0.000 1.139 230 P CB 0.415 32.172 31.700 0.095 0.000 1.756 231 V N 3.327 123.403 119.914 0.270 0.000 2.370 231 V HA -0.309 3.804 4.120 -0.013 0.000 0.252 231 V C 2.521 178.689 176.094 0.123 0.000 1.068 231 V CA 2.665 65.131 62.300 0.275 0.000 1.061 231 V CB -1.476 30.417 31.823 0.118 0.000 0.656 231 V HN 0.455 nan 8.190 nan 0.000 0.455 232 A N -1.201 121.643 122.820 0.039 0.000 2.168 232 A HA -0.167 4.145 4.320 -0.013 0.000 0.215 232 A C 2.071 179.600 177.584 -0.091 0.000 1.152 232 A CA 1.070 53.102 52.037 -0.007 0.000 0.716 232 A CB -0.382 18.651 19.000 0.056 0.000 0.794 232 A HN 0.642 nan 8.150 nan 0.000 0.465 233 Q N -1.898 117.751 119.800 -0.252 0.000 2.444 233 Q HA 0.094 4.426 4.340 -0.013 0.000 0.206 233 Q C 0.218 175.820 176.000 -0.663 0.000 0.948 233 Q CA 0.458 55.968 55.803 -0.488 0.000 0.946 233 Q CB 0.049 28.345 28.738 -0.736 0.000 1.027 233 Q HN 0.758 nan 8.270 nan 0.000 0.513 234 F N -2.362 117.647 119.950 0.098 0.000 2.724 234 F HA 0.070 4.590 4.527 -0.012 0.000 0.306 234 F C 1.688 177.609 175.800 0.202 0.000 1.100 234 F CA -0.258 57.848 58.000 0.178 0.000 1.255 234 F CB 0.153 39.298 39.000 0.242 0.000 1.072 234 F HN -0.180 nan 8.300 nan 0.000 0.589 235 V N 0.728 120.757 119.914 0.191 0.000 2.324 235 V HA -0.325 3.787 4.120 -0.013 0.000 0.250 235 V C 2.228 178.369 176.094 0.079 0.000 1.060 235 V CA 2.062 64.424 62.300 0.104 0.000 1.042 235 V CB -0.458 31.378 31.823 0.022 0.000 0.650 235 V HN 0.327 nan 8.190 nan 0.000 0.450 236 N N -1.371 117.386 118.700 0.096 0.000 2.223 236 N HA -0.204 4.529 4.740 -0.013 0.000 0.185 236 N C 1.349 176.911 175.510 0.086 0.000 1.016 236 N CA 1.526 54.615 53.050 0.066 0.000 0.863 236 N CB -0.392 38.138 38.487 0.072 0.000 0.983 236 N HN 0.742 nan 8.380 nan 0.000 0.429 237 W N 1.820 123.132 121.300 0.019 0.000 2.354 237 W HA -0.004 4.648 4.660 -0.013 0.000 0.315 237 W C 1.898 178.382 176.519 -0.058 0.000 1.206 237 W CA 1.136 58.489 57.345 0.014 0.000 1.290 237 W CB -0.533 28.983 29.460 0.093 0.000 1.152 237 W HN -0.068 nan 8.180 nan 0.000 0.489 238 I N 0.725 121.131 120.570 -0.274 0.000 2.335 238 I HA -0.315 3.847 4.170 -0.013 0.000 0.251 238 I C 1.977 177.809 176.117 -0.476 0.000 1.129 238 I CA 1.737 62.699 61.300 -0.564 0.000 1.402 238 I CB -0.698 37.151 38.000 -0.251 0.000 1.069 238 I HN -0.043 nan 8.210 nan 0.000 0.424 239 D N 0.465 120.704 120.400 -0.269 0.000 2.117 239 D HA -0.118 4.514 4.640 -0.013 0.000 0.198 239 D C 2.342 178.478 176.300 -0.273 0.000 0.982 239 D CA 1.686 55.544 54.000 -0.236 0.000 0.828 239 D CB -0.112 40.612 40.800 -0.125 0.000 0.967 239 D HN 0.335 nan 8.370 nan 0.000 0.464 240 S N -0.702 114.843 115.700 -0.258 0.000 2.603 240 S HA 0.024 4.486 4.470 -0.013 0.000 0.229 240 S C 1.807 176.191 174.600 -0.360 0.000 0.972 240 S CA 0.264 58.327 58.200 -0.229 0.000 0.935 240 S CB -0.190 62.932 63.200 -0.131 0.000 0.769 240 S HN 0.236 nan 8.310 nan 0.000 0.536 241 I N 0.630 120.849 120.570 -0.584 0.000 3.718 241 I HA 0.246 4.408 4.170 -0.013 0.000 0.297 241 I C 1.993 177.571 176.117 -0.898 0.000 1.220 241 I CA 0.320 61.143 61.300 -0.795 0.000 1.381 241 I CB 0.138 37.418 38.000 -1.200 0.000 1.238 241 I HN 0.331 nan 8.210 nan 0.000 0.448 242 I N -0.885 119.155 120.570 -0.883 0.000 3.578 242 I HA 0.180 4.343 4.170 -0.013 0.000 0.295 242 I C 0.163 176.101 176.117 -0.299 0.000 1.280 242 I CA 0.139 61.003 61.300 -0.726 0.000 1.347 242 I CB -0.044 37.546 38.000 -0.684 0.000 1.051 242 I HN 0.291 nan 8.210 nan 0.000 0.460 243 Q N 0.000 119.645 119.800 -0.258 0.000 2.315 243 Q HA 0.000 4.332 4.340 -0.013 0.000 0.214 243 Q CA 0.000 55.712 55.803 -0.151 0.000 1.022 243 Q CB 0.000 28.684 28.738 -0.090 0.000 1.108 243 Q HN 0.000 nan 8.270 nan 0.000 0.481