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 2vhm_1_E DATA FIRST_RESID 1 DATA SEQUENCE MELVLKDAQS ALTVSETTFG RDFNEALVHQ VVVAYAAGAR QGTRAQKTRA DATA SEQUENCE EVTGSGKKPW RQKGTGRARS GSIKSPIWRS GGVTFAARPQ DHSQKVNKKM DATA SEQUENCE YRGALKSILS ELVRQDRLIV VEKFSVEAPK TKLLAQKLKD MALEDVLIIT DATA SEQUENCE GELDENLFLA ARNLHKVDVR DATGIDPVSL IAFDKVVMTA DAVKQVEEML DATA SEQUENCE A VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.287 176.300 -0.021 0.000 1.140 1 M CA 0.000 55.284 55.300 -0.026 0.000 0.988 1 M CB 0.000 32.577 32.600 -0.038 0.000 1.302 2 E N 0.535 120.723 120.200 -0.020 0.000 2.683 2 E HA 0.213 4.563 4.350 -0.000 0.000 0.266 2 E C -0.577 176.012 176.600 -0.019 0.000 1.434 2 E CA 0.660 57.050 56.400 -0.017 0.000 1.137 2 E CB 0.180 29.870 29.700 -0.016 0.000 0.992 2 E HN 0.581 nan 8.360 nan 0.000 0.607 3 L N 0.570 121.782 121.223 -0.017 0.000 3.425 3 L HA 0.197 4.537 4.340 -0.000 0.000 0.330 3 L C -0.497 176.363 176.870 -0.017 0.000 1.317 3 L CA -0.389 54.441 54.840 -0.018 0.000 0.940 3 L CB 1.041 43.091 42.059 -0.015 0.000 1.378 3 L HN 0.206 nan 8.230 nan 0.000 0.611 4 V N 1.393 121.296 119.914 -0.017 0.000 3.598 4 V HA -0.263 3.857 4.120 -0.000 0.000 0.514 4 V C -0.091 175.993 176.094 -0.016 0.000 0.682 4 V CA -0.029 62.261 62.300 -0.017 0.000 2.068 4 V CB 0.057 31.870 31.823 -0.017 0.000 2.488 4 V HN 0.491 nan 8.190 nan 0.000 0.512 5 L N 3.043 124.257 121.223 -0.015 0.000 2.693 5 L HA 0.466 4.806 4.340 -0.000 0.000 0.292 5 L C -0.148 176.712 176.870 -0.017 0.000 1.243 5 L CA 0.629 55.460 54.840 -0.015 0.000 0.903 5 L CB -0.178 41.873 42.059 -0.014 0.000 1.160 5 L HN 0.740 nan 8.230 nan 0.000 0.496 6 K N 1.703 122.092 120.400 -0.017 0.000 2.328 6 K HA 0.592 4.912 4.320 -0.000 0.000 0.246 6 K C -1.210 175.377 176.600 -0.022 0.000 0.955 6 K CA -0.573 55.702 56.287 -0.020 0.000 0.817 6 K CB 1.557 34.045 32.500 -0.020 0.000 1.208 6 K HN 0.857 nan 8.250 nan 0.000 0.432 7 D N 1.157 121.541 120.400 -0.027 0.000 2.433 7 D HA 0.688 5.328 4.640 -0.000 0.000 0.236 7 D C -0.006 176.272 176.300 -0.038 0.000 1.026 7 D CA 0.738 54.720 54.000 -0.030 0.000 0.884 7 D CB 1.897 42.678 40.800 -0.031 0.000 1.384 7 D HN 0.589 nan 8.370 nan 0.000 0.477 8 A N 2.236 125.032 122.820 -0.040 0.000 2.141 8 A HA -0.212 4.108 4.320 -0.000 0.000 0.295 8 A C -0.177 177.381 177.584 -0.042 0.000 2.126 8 A CA 0.424 52.431 52.037 -0.050 0.000 1.043 8 A CB -1.267 17.691 19.000 -0.069 0.000 1.433 8 A HN 0.513 nan 8.150 nan 0.000 0.686 9 Q N -0.095 119.680 119.800 -0.042 0.000 2.312 9 Q HA 0.631 4.971 4.340 -0.000 0.000 0.263 9 Q C 0.663 176.651 176.000 -0.020 0.000 0.995 9 Q CA 0.792 56.578 55.803 -0.029 0.000 0.853 9 Q CB 1.571 30.291 28.738 -0.031 0.000 1.300 9 Q HN 1.527 nan 8.270 nan 0.000 0.448 10 S N 1.774 117.467 115.700 -0.012 0.000 4.149 10 S HA -0.371 4.099 4.470 -0.000 0.000 0.538 10 S C 0.679 175.272 174.600 -0.012 0.000 1.403 10 S CA 2.907 61.102 58.200 -0.008 0.000 3.774 10 S CB -1.009 62.188 63.200 -0.004 0.000 1.805 10 S HN 1.015 nan 8.310 nan 0.000 0.471 11 A N -0.862 121.952 122.820 -0.011 0.000 1.567 11 A HA 0.706 5.026 4.320 -0.000 0.000 0.151 11 A C -0.653 176.923 177.584 -0.013 0.000 1.545 11 A CA 0.357 52.386 52.037 -0.013 0.000 2.268 11 A CB 0.033 19.026 19.000 -0.011 0.000 2.334 11 A HN 1.034 nan 8.150 nan 0.000 1.256 12 L N -2.188 119.029 121.223 -0.010 0.000 2.656 12 L HA 0.778 5.118 4.340 -0.000 0.000 0.252 12 L C -0.209 176.657 176.870 -0.006 0.000 1.129 12 L CA -0.580 54.254 54.840 -0.010 0.000 0.962 12 L CB 1.538 43.590 42.059 -0.012 0.000 1.565 12 L HN 0.437 nan 8.230 nan 0.000 0.389 13 T N -0.844 113.707 114.554 -0.005 0.000 2.901 13 T HA 0.674 5.024 4.350 -0.000 0.000 0.293 13 T C -1.627 173.071 174.700 -0.003 0.000 1.084 13 T CA -0.351 61.748 62.100 -0.002 0.000 1.008 13 T CB 1.883 70.752 68.868 0.001 0.000 1.170 13 T HN 0.286 nan 8.240 nan 0.000 0.509 14 V N 3.248 123.162 119.914 -0.000 0.000 2.239 14 V HA 0.448 4.568 4.120 -0.000 0.000 0.267 14 V C 0.502 176.599 176.094 0.005 0.000 1.056 14 V CA -0.190 62.110 62.300 0.000 0.000 0.830 14 V CB 0.272 32.096 31.823 0.001 0.000 1.090 14 V HN 0.880 nan 8.190 nan 0.000 0.459 15 S N 2.593 118.296 115.700 0.005 0.000 3.339 15 S HA 0.501 4.971 4.470 -0.000 0.000 0.221 15 S C 0.872 175.482 174.600 0.017 0.000 1.059 15 S CA 0.085 58.293 58.200 0.013 0.000 1.365 15 S CB 1.372 64.580 63.200 0.014 0.000 1.065 15 S HN 0.727 nan 8.310 nan 0.000 0.618 16 E N -0.032 120.182 120.200 0.024 0.000 2.655 16 E HA 0.113 4.463 4.350 -0.000 0.000 0.212 16 E C 0.016 176.644 176.600 0.046 0.000 0.927 16 E CA 0.964 57.387 56.400 0.039 0.000 1.406 16 E CB 0.010 29.747 29.700 0.061 0.000 1.385 16 E HN 0.731 nan 8.360 nan 0.000 0.748 17 T N 0.249 114.825 114.554 0.036 0.000 3.351 17 T HA -0.320 4.030 4.350 -0.000 0.000 0.394 17 T C 0.372 175.116 174.700 0.074 0.000 0.769 17 T CA 1.231 63.357 62.100 0.042 0.000 2.018 17 T CB -2.792 66.090 68.868 0.023 0.000 1.710 17 T HN 0.313 nan 8.240 nan 0.000 0.614 18 T N -0.412 114.197 114.554 0.092 0.000 3.897 18 T HA -0.244 4.106 4.350 -0.000 0.000 0.353 18 T C 0.451 175.302 174.700 0.251 0.000 0.758 18 T CA 1.474 63.650 62.100 0.127 0.000 1.883 18 T CB -2.206 66.718 68.868 0.093 0.000 1.849 18 T HN 1.738 nan 8.240 nan 0.000 0.791 19 F N -1.906 118.053 119.950 0.015 0.000 2.366 19 F HA -0.194 4.333 4.527 -0.000 0.000 0.690 19 F C 1.503 177.314 175.800 0.018 0.000 0.489 19 F CA 2.905 60.914 58.000 0.016 0.000 1.268 19 F CB -1.239 37.771 39.000 0.015 0.000 2.052 19 F HN 1.101 nan 8.300 nan 0.000 0.266 20 G N 0.600 109.407 108.800 0.012 0.000 2.284 20 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.216 20 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.216 20 G C 0.627 175.514 174.900 -0.023 0.000 1.009 20 G CA 0.772 45.825 45.100 -0.078 0.000 0.625 20 G HN 0.729 nan 8.290 nan 0.000 0.501 21 R N -0.864 119.670 120.500 0.058 0.000 3.520 21 R HA -0.220 4.120 4.340 -0.000 0.000 0.595 21 R C 0.849 177.243 176.300 0.156 0.000 0.241 21 R CA 1.772 58.041 56.100 0.282 0.000 1.835 21 R CB -1.024 29.444 30.300 0.280 0.000 0.891 21 R HN 0.389 nan 8.270 nan 0.000 0.612 22 D N -2.655 117.861 120.400 0.194 0.000 3.105 22 D HA 0.196 4.836 4.640 -0.000 0.000 0.291 22 D C 0.821 177.306 176.300 0.310 0.000 1.218 22 D CA 1.428 55.541 54.000 0.189 0.000 1.029 22 D CB 0.522 41.421 40.800 0.165 0.000 1.207 22 D HN 0.338 nan 8.370 nan 0.000 0.437 23 F N -0.524 119.447 119.950 0.037 0.000 2.793 23 F HA -0.038 4.489 4.527 -0.000 0.000 0.454 23 F C -1.141 174.670 175.800 0.018 0.000 0.908 23 F CA 0.317 58.329 58.000 0.020 0.000 0.605 23 F CB -1.027 37.978 39.000 0.009 0.000 1.608 23 F HN -0.029 nan 8.300 nan 0.000 0.464 24 N N 2.386 121.149 118.700 0.105 0.000 1.552 24 N HA -0.207 4.533 4.740 -0.000 0.000 0.336 24 N C 0.661 176.173 175.510 0.004 0.000 1.263 24 N CA 1.158 54.250 53.050 0.070 0.000 0.849 24 N CB -0.003 38.508 38.487 0.041 0.000 1.118 24 N HN 0.590 nan 8.380 nan 0.000 0.503 25 E N 2.578 122.842 120.200 0.107 0.000 2.049 25 E HA -0.346 4.004 4.350 -0.000 0.000 0.198 25 E C 2.187 178.819 176.600 0.054 0.000 1.007 25 E CA 1.677 58.126 56.400 0.082 0.000 0.809 25 E CB -0.388 29.389 29.700 0.128 0.000 0.749 25 E HN 0.856 nan 8.360 nan 0.000 0.450 26 A N 1.848 124.708 122.820 0.068 0.000 1.984 26 A HA -0.290 4.030 4.320 -0.000 0.000 0.224 26 A C 2.113 179.732 177.584 0.059 0.000 1.256 26 A CA 1.814 53.897 52.037 0.077 0.000 0.679 26 A CB -0.831 18.199 19.000 0.050 0.000 0.829 26 A HN 0.297 nan 8.150 nan 0.000 0.483 27 L N -0.375 120.852 121.223 0.007 0.000 1.982 27 L HA -0.094 4.246 4.340 -0.000 0.000 0.206 27 L C 2.725 179.572 176.870 -0.039 0.000 1.078 27 L CA 2.525 57.347 54.840 -0.030 0.000 0.749 27 L CB -1.122 40.890 42.059 -0.079 0.000 0.894 27 L HN 0.444 nan 8.230 nan 0.000 0.436 28 V N -0.278 119.576 119.914 -0.101 0.000 2.278 28 V HA -0.363 3.757 4.120 -0.000 0.000 0.251 28 V C 2.552 178.671 176.094 0.043 0.000 1.062 28 V CA 2.514 64.754 62.300 -0.100 0.000 1.038 28 V CB -0.818 30.884 31.823 -0.200 0.000 0.646 28 V HN 0.698 nan 8.190 nan 0.000 0.447 29 H N 0.551 119.602 119.070 -0.031 0.000 2.254 29 H HA -0.224 4.332 4.556 -0.000 0.000 0.294 29 H C 2.365 177.695 175.328 0.003 0.000 1.071 29 H CA 2.847 58.894 56.048 -0.001 0.000 1.228 29 H CB -0.778 28.991 29.762 0.012 0.000 1.358 29 H HN 0.655 nan 8.280 nan 0.000 0.495 30 Q N -0.268 119.534 119.800 0.002 0.000 2.297 30 Q HA -0.100 4.240 4.340 -0.000 0.000 0.208 30 Q C 2.032 178.022 176.000 -0.017 0.000 0.981 30 Q CA 1.565 57.330 55.803 -0.064 0.000 0.876 30 Q CB 0.141 28.864 28.738 -0.024 0.000 0.921 30 Q HN 0.370 nan 8.270 nan 0.000 0.446 31 V N -1.020 118.896 119.914 0.002 0.000 2.492 31 V HA -0.120 4.000 4.120 -0.000 0.000 0.241 31 V C 2.095 178.215 176.094 0.042 0.000 1.041 31 V CA 0.922 63.231 62.300 0.014 0.000 1.057 31 V CB 0.179 31.971 31.823 -0.050 0.000 0.711 31 V HN 0.182 nan 8.190 nan 0.000 0.468 32 V N -0.157 119.768 119.914 0.018 0.000 2.323 32 V HA -0.174 3.946 4.120 -0.000 0.000 0.244 32 V C 2.448 178.602 176.094 0.100 0.000 1.041 32 V CA 1.661 63.981 62.300 0.032 0.000 1.025 32 V CB -0.501 31.327 31.823 0.007 0.000 0.656 32 V HN 0.364 nan 8.190 nan 0.000 0.451 33 V N 0.707 120.657 119.914 0.060 0.000 2.255 33 V HA -0.316 3.804 4.120 -0.000 0.000 0.247 33 V C 2.830 178.962 176.094 0.062 0.000 1.051 33 V CA 2.215 64.538 62.300 0.037 0.000 1.018 33 V CB -1.311 30.465 31.823 -0.078 0.000 0.641 33 V HN 0.561 nan 8.190 nan 0.000 0.445 34 A N -1.269 121.582 122.820 0.053 0.000 1.997 34 A HA -0.338 3.982 4.320 -0.000 0.000 0.221 34 A C 2.135 179.778 177.584 0.098 0.000 1.172 34 A CA 2.524 54.598 52.037 0.062 0.000 0.645 34 A CB -0.840 18.203 19.000 0.071 0.000 0.813 34 A HN 0.715 nan 8.150 nan 0.000 0.454 35 Y N 0.419 120.737 120.300 0.031 0.000 2.184 35 Y HA 0.234 4.784 4.550 0.000 0.000 0.290 35 Y C 1.631 177.548 175.900 0.029 0.000 1.129 35 Y CA 0.349 58.476 58.100 0.044 0.000 1.144 35 Y CB -0.469 38.021 38.460 0.049 0.000 0.995 35 Y HN 0.376 nan 8.280 nan 0.000 0.513 36 A N 0.901 123.871 122.820 0.249 0.000 2.587 36 A HA 0.328 4.648 4.320 -0.000 0.000 0.233 36 A C 0.999 178.602 177.584 0.031 0.000 1.049 36 A CA 0.316 52.437 52.037 0.140 0.000 0.754 36 A CB -1.199 17.868 19.000 0.113 0.000 0.977 36 A HN 1.394 nan 8.150 nan 0.000 0.509 37 A N 1.381 124.199 122.820 -0.003 0.000 2.578 37 A HA 0.057 4.377 4.320 -0.000 0.000 0.298 37 A C 1.270 178.796 177.584 -0.096 0.000 1.472 37 A CA 1.530 53.544 52.037 -0.038 0.000 0.734 37 A CB -1.593 17.418 19.000 0.018 0.000 1.091 37 A HN 2.511 nan 8.150 nan 0.000 0.426 38 G N -1.049 107.639 108.800 -0.187 0.000 2.692 38 G HA2 0.485 4.445 3.960 -0.000 0.000 0.201 38 G HA3 0.485 4.445 3.960 -0.000 0.000 0.201 38 G C 1.066 175.835 174.900 -0.219 0.000 1.063 38 G CA 0.809 45.747 45.100 -0.271 0.000 0.790 38 G HN 1.948 nan 8.290 nan 0.000 0.599 39 A N 0.307 123.018 122.820 -0.182 0.000 2.281 39 A HA 0.457 4.777 4.320 -0.000 0.000 0.231 39 A C 1.002 178.529 177.584 -0.096 0.000 1.317 39 A CA -0.061 51.906 52.037 -0.117 0.000 0.959 39 A CB -0.317 18.637 19.000 -0.078 0.000 0.900 39 A HN 0.106 nan 8.150 nan 0.000 0.497 40 R N 0.382 120.817 120.500 -0.107 0.000 2.575 40 R HA 0.283 4.623 4.340 -0.000 0.000 0.281 40 R C 0.766 177.015 176.300 -0.086 0.000 1.272 40 R CA -0.110 55.926 56.100 -0.107 0.000 1.417 40 R CB 0.214 30.434 30.300 -0.134 0.000 1.121 40 R HN 0.636 nan 8.270 nan 0.000 0.583 41 Q N -0.419 119.339 119.800 -0.071 0.000 2.488 41 Q HA 0.190 4.530 4.340 -0.000 0.000 0.211 41 Q C 0.866 176.835 176.000 -0.050 0.000 0.967 41 Q CA 0.741 56.512 55.803 -0.054 0.000 0.926 41 Q CB 0.574 29.285 28.738 -0.045 0.000 0.992 41 Q HN 0.613 nan 8.270 nan 0.000 0.506 42 G N -1.101 107.657 108.800 -0.071 0.000 2.307 42 G HA2 0.257 4.217 3.960 -0.000 0.000 0.077 42 G HA3 0.257 4.217 3.960 -0.000 0.000 0.077 42 G C -0.526 174.301 174.900 -0.121 0.000 0.867 42 G CA -0.048 45.011 45.100 -0.070 0.000 1.246 42 G HN 0.260 nan 8.290 nan 0.000 0.489 43 T N -0.037 114.460 114.554 -0.096 0.000 2.907 43 T HA 0.259 4.609 4.350 -0.000 0.000 0.408 43 T C 0.778 175.437 174.700 -0.067 0.000 1.574 43 T CA 0.866 62.901 62.100 -0.108 0.000 1.450 43 T CB -0.351 68.397 68.868 -0.200 0.000 2.054 43 T HN 1.559 nan 8.240 nan 0.000 0.515 44 R N 2.581 123.054 120.500 -0.044 0.000 2.960 44 R HA 0.525 4.865 4.340 -0.000 0.000 0.130 44 R C 0.962 177.263 176.300 0.003 0.000 0.608 44 R CA 0.936 57.026 56.100 -0.016 0.000 1.615 44 R CB -1.699 28.595 30.300 -0.009 0.000 0.510 44 R HN 2.570 nan 8.270 nan 0.000 0.587 45 A N -0.062 122.769 122.820 0.017 0.000 2.225 45 A HA -0.051 4.269 4.320 -0.000 0.000 0.254 45 A C 0.059 177.666 177.584 0.038 0.000 1.329 45 A CA 0.681 52.740 52.037 0.037 0.000 0.692 45 A CB -1.837 17.202 19.000 0.064 0.000 1.195 45 A HN 0.753 nan 8.150 nan 0.000 0.297 46 Q N 0.501 120.319 119.800 0.031 0.000 2.157 46 Q HA 0.237 4.577 4.340 -0.000 0.000 0.235 46 Q C 0.182 176.200 176.000 0.030 0.000 0.803 46 Q CA 0.672 56.493 55.803 0.029 0.000 0.967 46 Q CB -0.376 28.375 28.738 0.021 0.000 1.150 46 Q HN 0.751 nan 8.270 nan 0.000 0.482 47 K N 1.998 122.416 120.400 0.032 0.000 2.036 47 K HA 0.123 4.443 4.320 -0.000 0.000 0.246 47 K C -0.435 176.188 176.600 0.038 0.000 1.148 47 K CA 0.786 57.092 56.287 0.032 0.000 1.200 47 K CB -0.398 32.121 32.500 0.032 0.000 0.964 47 K HN 0.235 nan 8.250 nan 0.000 0.364 48 T N 0.604 115.178 114.554 0.033 0.000 2.599 48 T HA 0.191 4.541 4.350 -0.000 0.000 0.246 48 T C -1.123 173.591 174.700 0.022 0.000 1.470 48 T CA -1.227 60.894 62.100 0.035 0.000 1.067 48 T CB 0.367 69.259 68.868 0.039 0.000 2.040 48 T HN 0.582 nan 8.240 nan 0.000 0.418 49 R N 0.464 120.973 120.500 0.016 0.000 3.055 49 R HA -0.090 4.250 4.340 -0.000 0.000 0.265 49 R C 0.866 177.164 176.300 -0.003 0.000 0.947 49 R CA 0.456 56.559 56.100 0.006 0.000 0.652 49 R CB -1.862 28.443 30.300 0.008 0.000 1.367 49 R HN 0.729 nan 8.270 nan 0.000 0.441 50 A N 0.357 123.168 122.820 -0.015 0.000 2.139 50 A HA -0.170 4.150 4.320 -0.000 0.000 0.221 50 A C 0.710 178.273 177.584 -0.035 0.000 1.159 50 A CA 1.289 53.305 52.037 -0.035 0.000 0.662 50 A CB 0.036 18.999 19.000 -0.062 0.000 0.796 50 A HN 0.406 nan 8.150 nan 0.000 0.463 51 E N -0.612 119.574 120.200 -0.024 0.000 2.267 51 E HA 0.446 4.796 4.350 -0.000 0.000 0.241 51 E C 0.028 176.620 176.600 -0.013 0.000 0.950 51 E CA -0.278 56.109 56.400 -0.023 0.000 0.776 51 E CB 0.714 30.400 29.700 -0.023 0.000 1.207 51 E HN 0.120 nan 8.360 nan 0.000 0.436 52 V N 1.974 121.882 119.914 -0.011 0.000 5.806 52 V HA 0.139 4.259 4.120 -0.000 0.000 0.274 52 V C 1.274 177.367 176.094 -0.001 0.000 1.486 52 V CA 0.366 62.665 62.300 -0.001 0.000 0.635 52 V CB 1.218 33.045 31.823 0.007 0.000 1.369 52 V HN 0.592 nan 8.190 nan 0.000 0.377 53 T N 0.794 115.351 114.554 0.005 0.000 3.584 53 T HA 0.103 4.453 4.350 -0.000 0.000 0.252 53 T C 0.801 175.500 174.700 -0.001 0.000 1.103 53 T CA 0.407 62.510 62.100 0.005 0.000 0.977 53 T CB -1.895 66.981 68.868 0.013 0.000 1.044 53 T HN 0.934 nan 8.240 nan 0.000 0.589 54 G N 1.455 110.248 108.800 -0.011 0.000 2.444 54 G HA2 0.155 4.115 3.960 -0.000 0.000 0.289 54 G HA3 0.155 4.115 3.960 -0.000 0.000 0.289 54 G C -0.086 174.801 174.900 -0.021 0.000 0.814 54 G CA -0.117 44.968 45.100 -0.025 0.000 1.820 54 G HN 0.457 nan 8.290 nan 0.000 0.453 55 S N 1.560 117.250 115.700 -0.016 0.000 2.669 55 S HA 0.722 5.192 4.470 -0.000 0.000 0.315 55 S C 0.399 174.991 174.600 -0.013 0.000 1.106 55 S CA 0.538 58.731 58.200 -0.011 0.000 1.107 55 S CB 0.184 63.383 63.200 -0.003 0.000 0.990 55 S HN 2.000 nan 8.310 nan 0.000 0.471 56 G N 3.584 112.374 108.800 -0.017 0.000 2.690 56 G HA2 -0.082 3.878 3.960 -0.000 0.000 0.686 56 G HA3 -0.082 3.878 3.960 -0.000 0.000 0.686 56 G C -1.019 173.865 174.900 -0.028 0.000 1.277 56 G CA -0.674 44.417 45.100 -0.016 0.000 0.799 56 G HN 0.787 nan 8.290 nan 0.000 0.613 57 K N 0.209 120.595 120.400 -0.023 0.000 2.313 57 K HA 0.650 4.970 4.320 -0.000 0.000 0.235 57 K C 0.406 176.996 176.600 -0.016 0.000 1.035 57 K CA -0.821 55.446 56.287 -0.034 0.000 0.868 57 K CB 0.809 33.290 32.500 -0.032 0.000 1.232 57 K HN 0.741 nan 8.250 nan 0.000 0.459 58 K N 1.120 121.508 120.400 -0.021 0.000 4.157 58 K HA -0.197 4.123 4.320 -0.000 0.000 0.523 58 K C -2.242 174.412 176.600 0.090 0.000 1.426 58 K CA -0.104 56.200 56.287 0.030 0.000 1.067 58 K CB -0.347 32.173 32.500 0.033 0.000 1.856 58 K HN 0.449 nan 8.250 nan 0.000 0.269 59 P HA -0.013 nan 4.420 nan 0.000 0.209 59 P C -0.227 177.225 177.300 0.253 0.000 1.185 59 P CA 0.745 63.983 63.100 0.230 0.000 0.902 59 P CB -0.018 31.931 31.700 0.415 0.000 0.750 60 W N 0.797 122.147 121.300 0.084 0.000 2.253 60 W HA 0.505 5.165 4.660 -0.000 0.000 0.348 60 W C 0.831 177.374 176.519 0.041 0.000 1.229 60 W CA -0.946 56.437 57.345 0.064 0.000 1.335 60 W CB -0.807 28.701 29.460 0.079 0.000 1.165 60 W HN -0.190 nan 8.180 nan 0.000 0.631 61 R N 0.420 121.083 120.500 0.271 0.000 2.919 61 R HA 0.052 4.392 4.340 -0.000 0.000 0.284 61 R C 1.537 177.906 176.300 0.115 0.000 1.104 61 R CA -0.229 55.961 56.100 0.150 0.000 1.207 61 R CB -0.143 30.221 30.300 0.106 0.000 1.162 61 R HN 0.601 nan 8.270 nan 0.000 0.561 62 Q N 0.997 120.831 119.800 0.056 0.000 1.890 62 Q HA -0.068 4.272 4.340 -0.000 0.000 0.208 62 Q C -0.267 175.741 176.000 0.013 0.000 0.982 62 Q CA 1.596 57.408 55.803 0.015 0.000 0.856 62 Q CB 0.069 28.810 28.738 0.004 0.000 0.915 62 Q HN 0.355 nan 8.270 nan 0.000 0.427 63 K N -0.258 120.155 120.400 0.022 0.000 2.202 63 K HA 0.474 4.794 4.320 -0.000 0.000 0.264 63 K C -0.564 176.063 176.600 0.045 0.000 1.010 63 K CA 0.509 56.809 56.287 0.021 0.000 0.940 63 K CB 1.048 33.558 32.500 0.017 0.000 0.983 63 K HN 0.615 nan 8.250 nan 0.000 0.475 64 G N 0.093 108.919 108.800 0.042 0.000 2.570 64 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.686 64 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.686 64 G C 0.325 175.278 174.900 0.089 0.000 1.257 64 G CA 0.320 45.457 45.100 0.062 0.000 0.846 64 G HN 1.025 nan 8.290 nan 0.000 0.627 65 T N -3.529 111.083 114.554 0.096 0.000 10.649 65 T HA 0.055 4.405 4.350 -0.000 0.000 0.405 65 T C 2.320 177.086 174.700 0.110 0.000 1.545 65 T CA 2.873 65.052 62.100 0.131 0.000 2.508 65 T CB -1.566 67.445 68.868 0.237 0.000 2.850 65 T HN 3.258 nan 8.240 nan 0.000 1.062 66 G N 2.110 110.948 108.800 0.063 0.000 4.365 66 G HA2 -0.303 3.657 3.960 -0.000 0.000 0.214 66 G HA3 -0.303 3.657 3.960 -0.000 0.000 0.214 66 G C 0.142 175.018 174.900 -0.040 0.000 1.450 66 G CA 0.480 45.590 45.100 0.016 0.000 0.937 66 G HN 1.159 nan 8.290 nan 0.000 0.625 67 R N 2.530 123.021 120.500 -0.016 0.000 2.695 67 R HA 0.405 4.745 4.340 -0.000 0.000 0.304 67 R C 1.226 177.263 176.300 -0.438 0.000 0.836 67 R CA 0.956 56.955 56.100 -0.168 0.000 1.135 67 R CB -0.679 29.621 30.300 0.000 0.000 0.882 67 R HN 1.291 nan 8.270 nan 0.000 0.413 68 A N 4.182 126.810 122.820 -0.320 0.000 2.482 68 A HA -0.013 4.307 4.320 -0.000 0.000 0.249 68 A C 0.061 177.449 177.584 -0.326 0.000 1.114 68 A CA -0.111 51.777 52.037 -0.249 0.000 0.797 68 A CB 0.148 19.059 19.000 -0.149 0.000 1.067 68 A HN 0.746 nan 8.150 nan 0.000 0.514 69 R N 0.943 121.326 120.500 -0.193 0.000 3.253 69 R HA 0.034 4.374 4.340 -0.000 0.000 0.319 69 R C -0.347 175.844 176.300 -0.182 0.000 1.047 69 R CA 0.296 56.299 56.100 -0.161 0.000 0.970 69 R CB -0.721 29.524 30.300 -0.092 0.000 1.000 69 R HN 0.556 nan 8.270 nan 0.000 0.423 70 S N 0.973 116.500 115.700 -0.288 0.000 2.562 70 S HA 0.615 5.085 4.470 -0.000 0.000 0.275 70 S C 0.453 175.001 174.600 -0.088 0.000 1.281 70 S CA -0.654 57.390 58.200 -0.260 0.000 1.045 70 S CB 2.046 64.730 63.200 -0.860 0.000 0.962 70 S HN 0.707 nan 8.310 nan 0.000 0.503 71 G N 0.553 109.284 108.800 -0.115 0.000 2.455 71 G HA2 0.481 4.441 3.960 -0.000 0.000 0.298 71 G HA3 0.481 4.441 3.960 -0.000 0.000 0.298 71 G C -0.920 173.800 174.900 -0.299 0.000 1.349 71 G CA -0.696 44.319 45.100 -0.143 0.000 1.220 71 G HN 0.927 nan 8.290 nan 0.000 0.598 72 S N 0.875 116.400 115.700 -0.293 0.000 2.972 72 S HA -0.155 4.315 4.470 -0.000 0.000 0.824 72 S C 1.319 175.588 174.600 -0.551 0.000 0.724 72 S CA -0.137 57.864 58.200 -0.331 0.000 1.535 72 S CB -0.806 62.236 63.200 -0.263 0.000 1.078 72 S HN 0.920 nan 8.310 nan 0.000 0.653 73 I N 1.812 122.171 120.570 -0.352 0.000 2.657 73 I HA -0.235 3.935 4.170 -0.000 0.000 0.261 73 I C 2.115 178.114 176.117 -0.196 0.000 1.212 73 I CA 1.957 63.099 61.300 -0.265 0.000 1.453 73 I CB -0.911 37.067 38.000 -0.037 0.000 1.092 73 I HN 0.629 nan 8.210 nan 0.000 0.452 74 K N 0.669 120.944 120.400 -0.209 0.000 2.379 74 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 74 K C 0.943 177.458 176.600 -0.143 0.000 1.031 74 K CA -0.003 56.214 56.287 -0.116 0.000 1.037 74 K CB -0.637 31.810 32.500 -0.089 0.000 0.824 74 K HN 0.014 nan 8.250 nan 0.000 0.516 75 S N 2.959 118.466 115.700 -0.321 0.000 3.129 75 S HA -0.063 4.407 4.470 -0.000 0.000 0.371 75 S C -1.103 173.461 174.600 -0.059 0.000 1.196 75 S CA -0.777 57.250 58.200 -0.289 0.000 0.989 75 S CB 0.354 63.162 63.200 -0.653 0.000 0.695 75 S HN 0.237 nan 8.310 nan 0.000 0.499 76 P HA -0.181 nan 4.420 nan 0.000 0.214 76 P C 1.592 178.946 177.300 0.090 0.000 1.163 76 P CA 1.407 64.512 63.100 0.009 0.000 0.889 76 P CB -0.184 31.495 31.700 -0.035 0.000 0.790 77 I N -3.146 117.499 120.570 0.126 0.000 2.530 77 I HA -0.162 4.008 4.170 -0.000 0.000 0.257 77 I C 1.649 177.954 176.117 0.314 0.000 1.179 77 I CA 1.033 62.453 61.300 0.201 0.000 1.440 77 I CB -1.129 37.005 38.000 0.223 0.000 1.087 77 I HN -0.010 nan 8.210 nan 0.000 0.440 78 W N 0.914 122.223 121.300 0.014 0.000 1.940 78 W HA 0.320 4.980 4.660 -0.000 0.000 0.516 78 W C 1.201 177.736 176.519 0.026 0.000 2.058 78 W CA -0.467 56.895 57.345 0.029 0.000 2.332 78 W CB -0.032 29.453 29.460 0.041 0.000 1.870 78 W HN -0.242 nan 8.180 nan 0.000 0.766 79 R N 1.483 122.155 120.500 0.286 0.000 2.477 79 R HA 0.329 4.669 4.340 -0.000 0.000 0.285 79 R C -0.172 176.216 176.300 0.148 0.000 1.415 79 R CA 0.803 56.987 56.100 0.140 0.000 1.446 79 R CB -0.006 30.321 30.300 0.045 0.000 1.110 79 R HN 0.698 nan 8.270 nan 0.000 0.590 80 S N -0.326 115.453 115.700 0.133 0.000 1.574 80 S HA -0.000 4.470 4.470 -0.000 0.000 0.114 80 S C 0.120 174.766 174.600 0.077 0.000 0.516 80 S CA -0.075 58.181 58.200 0.095 0.000 1.633 80 S CB -0.388 62.872 63.200 0.101 0.000 0.859 80 S HN 0.539 nan 8.310 nan 0.000 0.309 81 G N -0.402 108.450 108.800 0.087 0.000 2.695 81 G HA2 0.716 4.676 3.960 -0.000 0.000 0.290 81 G HA3 0.716 4.676 3.960 -0.000 0.000 0.290 81 G C 0.149 175.075 174.900 0.043 0.000 1.410 81 G CA -0.186 44.945 45.100 0.052 0.000 0.844 81 G HN 1.789 nan 8.290 nan 0.000 0.478 82 G N -1.645 107.165 108.800 0.017 0.000 3.269 82 G HA2 0.267 4.227 3.960 -0.000 0.000 0.668 82 G HA3 0.267 4.227 3.960 -0.000 0.000 0.668 82 G C 0.007 174.910 174.900 0.006 0.000 1.100 82 G CA 0.252 45.349 45.100 -0.005 0.000 0.940 82 G HN 2.062 nan 8.290 nan 0.000 0.438 83 V N 1.391 121.305 119.914 0.001 0.000 2.812 83 V HA 0.654 4.774 4.120 -0.000 0.000 0.344 83 V C 1.682 177.777 176.094 0.001 0.000 1.244 83 V CA 1.125 63.438 62.300 0.022 0.000 1.447 83 V CB -0.384 31.464 31.823 0.042 0.000 1.534 83 V HN 2.259 nan 8.190 nan 0.000 0.590 84 T N 1.599 116.108 114.554 -0.074 0.000 11.348 84 T HA -0.401 3.949 4.350 -0.000 0.000 0.418 84 T C 0.603 174.998 174.700 -0.509 0.000 1.441 84 T CA 3.356 65.302 62.100 -0.256 0.000 2.408 84 T CB -0.857 67.920 68.868 -0.151 0.000 2.894 84 T HN 0.726 nan 8.240 nan 0.000 0.989 85 F N 0.775 120.728 119.950 0.005 0.000 2.071 85 F HA 0.662 5.189 4.527 0.000 0.000 0.206 85 F C 1.600 177.403 175.800 0.004 0.000 1.258 85 F CA 0.551 58.552 58.000 0.002 0.000 1.283 85 F CB -0.593 38.407 39.000 0.000 0.000 1.834 85 F HN 0.669 nan 8.300 nan 0.000 0.216 86 A N 0.569 123.558 122.820 0.281 0.000 6.226 86 A HA 0.271 4.591 4.320 -0.000 0.000 0.254 86 A C -0.175 177.478 177.584 0.115 0.000 2.160 86 A CA 0.313 52.433 52.037 0.139 0.000 0.705 86 A CB -1.832 17.226 19.000 0.097 0.000 1.036 86 A HN 1.945 nan 8.150 nan 0.000 0.366 87 A N -2.128 120.738 122.820 0.077 0.000 2.809 87 A HA 0.806 5.126 4.320 -0.000 0.000 0.310 87 A C -0.204 177.412 177.584 0.053 0.000 1.138 87 A CA 0.311 52.386 52.037 0.064 0.000 0.610 87 A CB 0.257 19.290 19.000 0.055 0.000 1.432 87 A HN 1.782 nan 8.150 nan 0.000 0.597 88 R N -0.266 120.265 120.500 0.052 0.000 2.730 88 R HA 0.648 4.988 4.340 -0.000 0.000 0.228 88 R C -2.121 174.213 176.300 0.058 0.000 1.312 88 R CA -1.414 54.713 56.100 0.045 0.000 1.093 88 R CB -0.731 29.592 30.300 0.039 0.000 1.583 88 R HN 0.359 nan 8.270 nan 0.000 0.535 89 P HA -0.243 nan 4.420 nan 0.000 0.202 89 P C -0.843 176.512 177.300 0.091 0.000 1.121 89 P CA 1.243 64.370 63.100 0.044 0.000 0.939 89 P CB -0.038 31.672 31.700 0.016 0.000 0.761 90 Q N -2.744 117.103 119.800 0.078 0.000 3.218 90 Q HA -0.149 4.191 4.340 -0.000 0.000 0.025 90 Q C -0.546 175.565 176.000 0.185 0.000 1.707 90 Q CA 0.514 56.395 55.803 0.129 0.000 0.237 90 Q CB -1.766 27.064 28.738 0.153 0.000 0.924 90 Q HN 0.109 nan 8.270 nan 0.000 0.321 91 D N 0.642 121.147 120.400 0.174 0.000 2.120 91 D HA -0.033 4.607 4.640 -0.000 0.000 0.202 91 D C 0.968 177.401 176.300 0.222 0.000 0.972 91 D CA 2.299 56.368 54.000 0.114 0.000 0.837 91 D CB 0.045 40.880 40.800 0.058 0.000 0.989 91 D HN 0.683 nan 8.370 nan 0.000 0.469 92 H N -1.178 117.882 119.070 -0.017 0.000 4.891 92 H HA -0.239 4.317 4.556 -0.000 0.000 0.059 92 H C 0.667 175.981 175.328 -0.023 0.000 0.587 92 H CA 0.960 56.996 56.048 -0.019 0.000 0.970 92 H CB -1.774 27.977 29.762 -0.018 0.000 0.535 92 H HN 0.157 nan 8.280 nan 0.000 0.802 93 S N 3.035 118.807 115.700 0.121 0.000 3.116 93 S HA -0.146 4.324 4.470 -0.000 0.000 0.373 93 S C 0.810 175.422 174.600 0.020 0.000 1.193 93 S CA 0.656 58.874 58.200 0.031 0.000 0.972 93 S CB 0.471 63.663 63.200 -0.015 0.000 0.671 93 S HN 0.296 nan 8.310 nan 0.000 0.488 94 Q N 2.386 122.191 119.800 0.008 0.000 2.860 94 Q HA 0.458 4.798 4.340 -0.000 0.000 0.207 94 Q C -0.205 175.796 176.000 0.001 0.000 1.139 94 Q CA -0.425 55.381 55.803 0.006 0.000 0.661 94 Q CB 0.351 29.094 28.738 0.009 0.000 4.670 94 Q HN 0.645 nan 8.270 nan 0.000 0.380 95 K N 0.661 121.065 120.400 0.007 0.000 2.589 95 K HA 0.197 4.517 4.320 -0.000 0.000 0.298 95 K C -2.040 174.572 176.600 0.020 0.000 1.136 95 K CA -0.134 56.157 56.287 0.007 0.000 1.020 95 K CB 1.396 33.895 32.500 -0.001 0.000 1.345 95 K HN 0.381 nan 8.250 nan 0.000 0.478 96 V N 3.888 123.824 119.914 0.038 0.000 2.539 96 V HA 0.415 4.535 4.120 -0.000 0.000 0.292 96 V C 0.012 176.135 176.094 0.048 0.000 1.045 96 V CA -0.320 62.016 62.300 0.060 0.000 0.945 96 V CB 1.207 33.104 31.823 0.124 0.000 0.993 96 V HN 0.852 nan 8.190 nan 0.000 0.464 97 N N 4.517 123.244 118.700 0.046 0.000 2.255 97 N HA 0.098 4.838 4.740 -0.000 0.000 0.260 97 N C 0.783 176.322 175.510 0.049 0.000 1.288 97 N CA 0.541 53.612 53.050 0.035 0.000 0.894 97 N CB 0.015 38.520 38.487 0.031 0.000 1.033 97 N HN 0.785 nan 8.380 nan 0.000 0.477 98 K N -0.322 120.101 120.400 0.039 0.000 2.172 98 K HA 0.231 4.551 4.320 -0.000 0.000 0.203 98 K C 1.162 177.810 176.600 0.079 0.000 1.040 98 K CA 0.123 56.441 56.287 0.052 0.000 0.974 98 K CB -0.097 32.415 32.500 0.021 0.000 0.857 98 K HN -0.032 nan 8.250 nan 0.000 0.464 99 K N 0.986 121.416 120.400 0.051 0.000 2.366 99 K HA -0.092 4.228 4.320 -0.000 0.000 0.202 99 K C 1.836 178.466 176.600 0.050 0.000 1.045 99 K CA 1.566 57.879 56.287 0.044 0.000 0.934 99 K CB -0.307 32.208 32.500 0.026 0.000 0.746 99 K HN 0.406 nan 8.250 nan 0.000 0.470 100 M N -2.126 117.515 119.600 0.067 0.000 2.556 100 M HA -0.005 4.475 4.480 -0.000 0.000 0.259 100 M C 2.001 178.348 176.300 0.078 0.000 1.175 100 M CA 0.570 55.904 55.300 0.056 0.000 1.202 100 M CB -0.434 32.195 32.600 0.048 0.000 1.298 100 M HN -0.050 nan 8.290 nan 0.000 0.492 101 Y N 1.993 122.296 120.300 0.005 0.000 2.006 101 Y HA -0.278 4.272 4.550 -0.000 0.000 0.266 101 Y C 2.447 178.350 175.900 0.005 0.000 1.133 101 Y CA 1.939 60.046 58.100 0.011 0.000 1.098 101 Y CB -0.158 38.317 38.460 0.025 0.000 0.969 101 Y HN 0.022 nan 8.280 nan 0.000 0.482 102 R N 0.992 121.690 120.500 0.330 0.000 2.211 102 R HA -0.102 4.238 4.340 -0.000 0.000 0.240 102 R C 1.445 177.787 176.300 0.070 0.000 1.144 102 R CA 0.443 56.657 56.100 0.189 0.000 0.992 102 R CB -1.266 29.126 30.300 0.153 0.000 0.869 102 R HN 0.447 nan 8.270 nan 0.000 0.462 103 G N 0.908 109.737 108.800 0.049 0.000 2.846 103 G HA2 0.095 4.055 3.960 -0.000 0.000 0.257 103 G HA3 0.095 4.055 3.960 -0.000 0.000 0.257 103 G C 0.054 174.933 174.900 -0.035 0.000 1.253 103 G CA 0.033 45.137 45.100 0.006 0.000 0.918 103 G HN 0.351 nan 8.290 nan 0.000 0.597 104 A N 0.264 123.059 122.820 -0.042 0.000 3.227 104 A HA 0.202 4.522 4.320 -0.000 0.000 0.283 104 A C 1.409 178.927 177.584 -0.110 0.000 2.055 104 A CA 0.068 52.077 52.037 -0.046 0.000 1.475 104 A CB -0.705 18.276 19.000 -0.031 0.000 0.905 104 A HN 0.506 nan 8.150 nan 0.000 0.593 105 L N 0.639 121.806 121.223 -0.094 0.000 2.077 105 L HA 0.032 4.372 4.340 -0.000 0.000 0.225 105 L C 1.373 178.186 176.870 -0.095 0.000 1.117 105 L CA 0.476 55.235 54.840 -0.135 0.000 2.064 105 L CB -0.612 41.373 42.059 -0.123 0.000 1.738 105 L HN 0.551 nan 8.230 nan 0.000 0.927 106 K N -0.071 120.306 120.400 -0.038 0.000 2.559 106 K HA -0.070 4.250 4.320 -0.000 0.000 0.279 106 K C 0.300 176.935 176.600 0.057 0.000 0.967 106 K CA 0.641 56.935 56.287 0.011 0.000 1.000 106 K CB 0.423 32.934 32.500 0.019 0.000 0.890 106 K HN 0.479 nan 8.250 nan 0.000 0.501 107 S N 1.076 116.844 115.700 0.113 0.000 2.702 107 S HA 0.089 4.559 4.470 -0.000 0.000 0.257 107 S C 1.305 175.976 174.600 0.118 0.000 0.981 107 S CA -0.515 57.787 58.200 0.169 0.000 1.414 107 S CB -0.089 63.368 63.200 0.428 0.000 1.239 107 S HN 0.542 nan 8.310 nan 0.000 0.676 108 I N 3.029 123.655 120.570 0.094 0.000 2.399 108 I HA -0.236 3.934 4.170 -0.000 0.000 0.254 108 I C 2.349 178.482 176.117 0.028 0.000 1.146 108 I CA 1.654 62.990 61.300 0.061 0.000 1.412 108 I CB -0.584 37.448 38.000 0.054 0.000 1.076 108 I HN 0.419 nan 8.210 nan 0.000 0.432 109 L N -2.692 118.543 121.223 0.019 0.000 2.395 109 L HA 0.056 4.396 4.340 -0.000 0.000 0.218 109 L C 2.352 179.215 176.870 -0.012 0.000 1.130 109 L CA 0.991 55.829 54.840 -0.002 0.000 0.826 109 L CB -0.315 41.736 42.059 -0.012 0.000 0.941 109 L HN -0.026 nan 8.230 nan 0.000 0.451 110 S N -0.294 115.406 115.700 -0.000 0.000 2.412 110 S HA 0.010 4.480 4.470 -0.000 0.000 0.223 110 S C 1.640 176.218 174.600 -0.037 0.000 1.048 110 S CA 0.974 59.166 58.200 -0.013 0.000 0.954 110 S CB 0.214 63.424 63.200 0.017 0.000 0.840 110 S HN 0.549 nan 8.310 nan 0.000 0.503 111 E N 0.684 120.854 120.200 -0.050 0.000 2.182 111 E HA 0.338 4.688 4.350 -0.000 0.000 0.195 111 E C 0.982 177.540 176.600 -0.070 0.000 0.933 111 E CA 0.121 56.458 56.400 -0.105 0.000 0.940 111 E CB -0.108 29.450 29.700 -0.238 0.000 0.945 111 E HN 0.225 nan 8.360 nan 0.000 0.477 112 L N 2.183 123.381 121.223 -0.042 0.000 2.949 112 L HA -0.030 4.310 4.340 -0.000 0.000 0.263 112 L C 1.725 178.588 176.870 -0.013 0.000 1.190 112 L CA -0.026 54.803 54.840 -0.018 0.000 1.022 112 L CB -0.663 41.401 42.059 0.010 0.000 1.313 112 L HN 0.128 nan 8.230 nan 0.000 0.413 113 V N 1.989 121.890 119.914 -0.023 0.000 2.232 113 V HA -0.378 3.742 4.120 -0.000 0.000 0.251 113 V C 2.522 178.606 176.094 -0.017 0.000 1.048 113 V CA 2.588 64.875 62.300 -0.021 0.000 1.029 113 V CB -0.273 31.532 31.823 -0.030 0.000 0.658 113 V HN 0.798 nan 8.190 nan 0.000 0.464 114 R N 0.099 120.587 120.500 -0.020 0.000 2.397 114 R HA -0.126 4.214 4.340 -0.000 0.000 0.213 114 R C 1.762 178.055 176.300 -0.012 0.000 1.102 114 R CA 1.460 57.550 56.100 -0.016 0.000 1.040 114 R CB -0.521 29.768 30.300 -0.018 0.000 0.844 114 R HN 0.696 nan 8.270 nan 0.000 0.478 115 Q N 0.386 120.181 119.800 -0.008 0.000 2.387 115 Q HA 0.107 4.447 4.340 -0.000 0.000 0.212 115 Q C 0.119 176.120 176.000 0.002 0.000 0.925 115 Q CA 0.500 56.302 55.803 -0.001 0.000 0.901 115 Q CB 0.735 29.476 28.738 0.004 0.000 1.020 115 Q HN 0.352 nan 8.270 nan 0.000 0.545 116 D N -0.458 119.943 120.400 0.003 0.000 2.878 116 D HA 0.155 4.795 4.640 -0.000 0.000 0.211 116 D C -1.099 175.202 176.300 0.001 0.000 1.271 116 D CA -0.226 53.776 54.000 0.003 0.000 0.845 116 D CB 1.403 42.210 40.800 0.011 0.000 1.679 116 D HN 0.158 nan 8.370 nan 0.000 0.536 117 R N 3.033 123.530 120.500 -0.005 0.000 2.418 117 R HA 0.248 4.588 4.340 -0.000 0.000 0.218 117 R C -0.593 175.700 176.300 -0.012 0.000 1.151 117 R CA -0.515 55.581 56.100 -0.006 0.000 1.221 117 R CB -0.864 29.431 30.300 -0.008 0.000 1.366 117 R HN 0.134 nan 8.270 nan 0.000 0.767 118 L N 2.067 123.281 121.223 -0.016 0.000 2.439 118 L HA 0.632 4.972 4.340 -0.000 0.000 0.261 118 L C 0.442 177.297 176.870 -0.024 0.000 1.153 118 L CA -1.173 53.653 54.840 -0.023 0.000 0.808 118 L CB 0.933 42.974 42.059 -0.030 0.000 1.126 118 L HN 0.243 nan 8.230 nan 0.000 0.460 119 I N 0.505 121.058 120.570 -0.028 0.000 2.630 119 I HA 0.312 4.482 4.170 -0.000 0.000 0.279 119 I C -0.576 175.521 176.117 -0.033 0.000 1.235 119 I CA -0.254 61.029 61.300 -0.027 0.000 1.096 119 I CB 0.802 38.792 38.000 -0.016 0.000 1.318 119 I HN 0.383 nan 8.210 nan 0.000 0.457 120 V N 5.243 125.128 119.914 -0.047 0.000 5.356 120 V HA 0.557 4.677 4.120 -0.000 0.000 0.145 120 V C 0.172 176.230 176.094 -0.061 0.000 0.911 120 V CA -0.095 62.172 62.300 -0.056 0.000 1.415 120 V CB 1.747 33.524 31.823 -0.078 0.000 2.421 120 V HN 0.562 nan 8.190 nan 0.000 0.351 121 V N 0.077 119.928 119.914 -0.106 0.000 3.159 121 V HA 0.313 4.433 4.120 -0.000 0.000 0.308 121 V C 0.579 176.559 176.094 -0.191 0.000 1.190 121 V CA -0.469 61.757 62.300 -0.122 0.000 1.037 121 V CB 1.835 33.576 31.823 -0.137 0.000 1.060 121 V HN 0.840 nan 8.190 nan 0.000 0.437 122 E N 0.794 120.903 120.200 -0.152 0.000 2.472 122 E HA -0.057 4.293 4.350 -0.000 0.000 0.200 122 E C -0.643 175.812 176.600 -0.242 0.000 1.046 122 E CA 0.194 56.505 56.400 -0.148 0.000 0.871 122 E CB -0.172 29.510 29.700 -0.031 0.000 0.806 122 E HN 0.575 nan 8.360 nan 0.000 0.533 123 K N -0.434 119.743 120.400 -0.371 0.000 5.261 123 K HA -0.171 4.149 4.320 -0.000 0.000 0.544 123 K C -0.034 176.426 176.600 -0.233 0.000 1.225 123 K CA 0.693 56.756 56.287 -0.374 0.000 1.394 123 K CB -2.317 30.000 32.500 -0.305 0.000 1.786 123 K HN 0.456 nan 8.250 nan 0.000 0.389 124 F N -2.247 117.670 119.950 -0.055 0.000 2.437 124 F HA 0.141 4.668 4.527 -0.000 0.000 0.288 124 F C 2.201 177.986 175.800 -0.025 0.000 1.085 124 F CA -0.076 57.903 58.000 -0.035 0.000 1.430 124 F CB -0.248 38.738 39.000 -0.024 0.000 1.120 124 F HN 0.248 nan 8.300 nan 0.000 0.556 125 S N 1.000 116.864 115.700 0.274 0.000 2.440 125 S HA -0.116 4.354 4.470 -0.000 0.000 0.240 125 S C 1.031 175.676 174.600 0.076 0.000 1.014 125 S CA 0.434 58.730 58.200 0.161 0.000 0.980 125 S CB -0.867 62.391 63.200 0.096 0.000 0.775 125 S HN 0.139 nan 8.310 nan 0.000 0.499 126 V N 3.400 123.336 119.914 0.037 0.000 2.864 126 V HA -0.116 4.004 4.120 -0.000 0.000 0.275 126 V C 0.477 176.600 176.094 0.047 0.000 0.972 126 V CA 0.771 63.082 62.300 0.019 0.000 1.176 126 V CB -1.109 30.706 31.823 -0.013 0.000 0.838 126 V HN 0.456 nan 8.190 nan 0.000 0.454 127 E N 4.201 124.424 120.200 0.039 0.000 2.290 127 E HA 0.406 4.756 4.350 -0.000 0.000 0.277 127 E C 1.480 178.106 176.600 0.042 0.000 1.035 127 E CA 0.235 56.660 56.400 0.040 0.000 0.873 127 E CB 1.125 30.844 29.700 0.031 0.000 1.029 127 E HN 0.719 nan 8.360 nan 0.000 0.419 128 A N 6.367 129.212 122.820 0.043 0.000 1.698 128 A HA -0.251 4.069 4.320 -0.000 0.000 0.315 128 A C -0.735 176.877 177.584 0.047 0.000 3.574 128 A CA 2.451 54.514 52.037 0.044 0.000 0.952 128 A CB -1.724 17.296 19.000 0.033 0.000 0.759 128 A HN 0.666 nan 8.150 nan 0.000 0.516 129 P HA 0.296 nan 4.420 nan 0.000 0.302 129 P C -0.407 176.915 177.300 0.037 0.000 1.455 129 P CA 0.009 63.131 63.100 0.037 0.000 1.200 129 P CB 0.820 32.535 31.700 0.027 0.000 1.586 130 K N -0.392 120.032 120.400 0.039 0.000 2.259 130 K HA 0.483 4.803 4.320 -0.000 0.000 0.252 130 K C 0.345 176.967 176.600 0.037 0.000 0.936 130 K CA -0.183 56.123 56.287 0.033 0.000 0.810 130 K CB 2.335 34.851 32.500 0.025 0.000 1.143 130 K HN -0.267 nan 8.250 nan 0.000 0.427 131 T N -0.267 114.306 114.554 0.033 0.000 3.004 131 T HA -0.006 4.344 4.350 -0.000 0.000 0.266 131 T C 1.256 175.970 174.700 0.023 0.000 0.986 131 T CA 0.252 62.372 62.100 0.033 0.000 0.902 131 T CB 0.158 69.051 68.868 0.040 0.000 1.118 131 T HN 0.591 nan 8.240 nan 0.000 0.522 132 K N 1.438 121.850 120.400 0.019 0.000 2.163 132 K HA -0.087 4.233 4.320 -0.000 0.000 0.210 132 K C 0.806 177.413 176.600 0.012 0.000 1.048 132 K CA 1.619 57.915 56.287 0.015 0.000 0.928 132 K CB -0.359 32.148 32.500 0.013 0.000 0.716 132 K HN 0.405 nan 8.250 nan 0.000 0.459 133 L N 1.304 122.533 121.223 0.010 0.000 2.502 133 L HA 0.300 4.640 4.340 -0.000 0.000 0.249 133 L C -0.085 176.786 176.870 0.002 0.000 1.446 133 L CA -0.138 54.705 54.840 0.005 0.000 0.887 133 L CB 1.158 43.218 42.059 0.002 0.000 1.126 133 L HN 0.302 nan 8.230 nan 0.000 0.509 134 L N 0.978 122.205 121.223 0.007 0.000 2.599 134 L HA 0.103 4.443 4.340 -0.000 0.000 0.230 134 L C 2.064 178.928 176.870 -0.009 0.000 1.141 134 L CA 0.573 55.414 54.840 0.001 0.000 0.877 134 L CB 0.376 42.450 42.059 0.024 0.000 1.009 134 L HN 0.580 nan 8.230 nan 0.000 0.447 135 A N -0.821 121.997 122.820 -0.004 0.000 2.119 135 A HA -0.146 4.174 4.320 -0.000 0.000 0.216 135 A C 1.989 179.563 177.584 -0.017 0.000 1.152 135 A CA 0.745 52.778 52.037 -0.008 0.000 0.708 135 A CB -0.136 18.863 19.000 -0.001 0.000 0.805 135 A HN 0.531 nan 8.150 nan 0.000 0.460 136 Q N 0.246 120.035 119.800 -0.018 0.000 1.927 136 Q HA -0.244 4.096 4.340 -0.000 0.000 0.210 136 Q C 1.735 177.712 176.000 -0.039 0.000 1.001 136 Q CA 2.148 57.935 55.803 -0.025 0.000 0.862 136 Q CB -0.292 28.432 28.738 -0.024 0.000 0.934 136 Q HN 0.577 nan 8.270 nan 0.000 0.420 137 K N 0.647 121.015 120.400 -0.053 0.000 2.362 137 K HA -0.052 4.268 4.320 -0.000 0.000 0.200 137 K C 1.406 177.960 176.600 -0.077 0.000 1.046 137 K CA 0.661 56.900 56.287 -0.079 0.000 0.952 137 K CB -0.068 32.367 32.500 -0.109 0.000 0.753 137 K HN 0.116 nan 8.250 nan 0.000 0.466 138 L N 0.253 121.442 121.223 -0.057 0.000 2.627 138 L HA 0.077 4.417 4.340 -0.000 0.000 0.232 138 L C 0.623 177.470 176.870 -0.039 0.000 1.150 138 L CA 0.356 55.167 54.840 -0.049 0.000 0.917 138 L CB 0.219 42.259 42.059 -0.033 0.000 1.104 138 L HN -0.070 nan 8.230 nan 0.000 0.445 139 K N -0.638 119.738 120.400 -0.040 0.000 2.358 139 K HA 0.016 4.336 4.320 -0.000 0.000 0.197 139 K C 1.376 177.950 176.600 -0.043 0.000 1.025 139 K CA 0.179 56.445 56.287 -0.035 0.000 1.104 139 K CB 0.153 32.636 32.500 -0.028 0.000 0.855 139 K HN 0.215 nan 8.250 nan 0.000 0.531 140 D N 0.586 120.952 120.400 -0.058 0.000 2.363 140 D HA -0.122 4.518 4.640 -0.000 0.000 0.226 140 D C 1.105 177.367 176.300 -0.063 0.000 1.020 140 D CA 0.735 54.695 54.000 -0.068 0.000 0.892 140 D CB 0.283 41.027 40.800 -0.094 0.000 0.900 140 D HN 0.393 nan 8.370 nan 0.000 0.531 141 M N -3.657 115.910 119.600 -0.054 0.000 2.251 141 M HA 0.538 5.018 4.480 -0.000 0.000 0.308 141 M C 1.618 177.898 176.300 -0.034 0.000 0.967 141 M CA 0.314 55.587 55.300 -0.045 0.000 1.103 141 M CB 0.766 33.337 32.600 -0.048 0.000 1.815 141 M HN -0.092 nan 8.290 nan 0.000 0.623 142 A N 1.008 123.808 122.820 -0.033 0.000 4.174 142 A HA -0.197 4.123 4.320 -0.000 0.000 0.264 142 A C 0.384 177.957 177.584 -0.019 0.000 0.875 142 A CA 1.309 53.332 52.037 -0.024 0.000 1.029 142 A CB -2.138 16.850 19.000 -0.020 0.000 0.990 142 A HN 0.495 nan 8.150 nan 0.000 0.703 143 L N 1.886 123.096 121.223 -0.022 0.000 2.704 143 L HA 0.160 4.500 4.340 -0.000 0.000 0.279 143 L C 1.424 178.286 176.870 -0.014 0.000 1.147 143 L CA 1.097 55.927 54.840 -0.016 0.000 0.994 143 L CB -1.177 40.870 42.059 -0.020 0.000 1.332 143 L HN 0.734 nan 8.230 nan 0.000 0.471 144 E N 2.139 122.337 120.200 -0.005 0.000 4.520 144 E HA -0.082 4.268 4.350 -0.000 0.000 0.569 144 E C 0.194 176.799 176.600 0.008 0.000 1.225 144 E CA -0.039 56.361 56.400 0.001 0.000 3.810 144 E CB 0.190 29.894 29.700 0.007 0.000 1.842 144 E HN 0.459 nan 8.360 nan 0.000 0.397 145 D N 0.258 120.672 120.400 0.022 0.000 2.322 145 D HA -0.132 4.508 4.640 -0.000 0.000 0.210 145 D C 1.311 177.646 176.300 0.058 0.000 0.983 145 D CA 1.280 55.304 54.000 0.041 0.000 0.902 145 D CB -0.841 39.991 40.800 0.054 0.000 0.905 145 D HN 0.391 nan 8.370 nan 0.000 0.483 146 V N -0.449 119.492 119.914 0.046 0.000 2.891 146 V HA -0.250 3.870 4.120 -0.000 0.000 0.203 146 V C 1.419 177.580 176.094 0.111 0.000 1.369 146 V CA 0.252 62.591 62.300 0.064 0.000 1.390 146 V CB -1.902 29.942 31.823 0.036 0.000 1.192 146 V HN 0.281 nan 8.190 nan 0.000 0.501 147 L N -1.152 120.191 121.223 0.200 0.000 3.449 147 L HA -0.349 3.991 4.340 -0.000 0.000 0.077 147 L C 1.221 178.027 176.870 -0.107 0.000 4.433 147 L CA 1.674 56.770 54.840 0.428 0.000 0.491 147 L CB -1.717 40.806 42.059 0.773 0.000 3.547 147 L HN 1.182 nan 8.230 nan 0.000 0.760 148 I N 0.377 120.792 120.570 -0.258 0.000 6.048 148 I HA -0.258 3.912 4.170 -0.000 0.000 0.126 148 I C -0.004 175.656 176.117 -0.761 0.000 1.335 148 I CA 1.669 62.719 61.300 -0.417 0.000 2.546 148 I CB -0.021 37.871 38.000 -0.180 0.000 2.464 148 I HN 0.401 nan 8.210 nan 0.000 0.300 149 I N 1.865 122.123 120.570 -0.520 0.000 3.560 149 I HA 1.006 5.176 4.170 -0.000 0.000 0.308 149 I C -0.080 175.979 176.117 -0.098 0.000 1.202 149 I CA -0.185 60.922 61.300 -0.322 0.000 1.023 149 I CB 1.901 39.688 38.000 -0.355 0.000 1.347 149 I HN 0.892 nan 8.210 nan 0.000 0.467 150 T N -1.545 113.020 114.554 0.018 0.000 2.648 150 T HA 0.808 5.158 4.350 -0.000 0.000 0.304 150 T C -0.661 174.101 174.700 0.103 0.000 1.312 150 T CA -0.437 61.699 62.100 0.059 0.000 1.023 150 T CB 1.198 70.117 68.868 0.085 0.000 1.612 150 T HN 1.441 nan 8.240 nan 0.000 0.487 151 G N 0.272 109.128 108.800 0.093 0.000 2.498 151 G HA2 0.536 4.496 3.960 -0.000 0.000 0.301 151 G HA3 0.536 4.496 3.960 -0.000 0.000 0.301 151 G C -0.936 174.004 174.900 0.067 0.000 1.577 151 G CA -0.384 44.773 45.100 0.094 0.000 0.868 151 G HN 1.017 nan 8.290 nan 0.000 0.599 152 E N 1.625 121.873 120.200 0.080 0.000 2.948 152 E HA 0.193 4.543 4.350 -0.000 0.000 0.186 152 E C 0.647 177.283 176.600 0.061 0.000 0.951 152 E CA -0.694 55.741 56.400 0.059 0.000 1.308 152 E CB 0.303 30.039 29.700 0.059 0.000 1.037 152 E HN 0.923 nan 8.360 nan 0.000 0.469 153 L N 2.225 123.483 121.223 0.059 0.000 4.061 153 L HA -0.218 4.122 4.340 -0.000 0.000 0.466 153 L C -1.166 175.735 176.870 0.052 0.000 1.140 153 L CA 1.854 56.724 54.840 0.051 0.000 0.764 153 L CB -0.784 41.300 42.059 0.042 0.000 1.688 153 L HN 0.627 nan 8.230 nan 0.000 0.855 154 D N 0.376 120.814 120.400 0.065 0.000 2.684 154 D HA 0.039 4.679 4.640 -0.000 0.000 0.233 154 D C -0.253 176.097 176.300 0.083 0.000 1.374 154 D CA -0.400 53.639 54.000 0.065 0.000 0.906 154 D CB 0.398 41.236 40.800 0.064 0.000 1.526 154 D HN 0.406 nan 8.370 nan 0.000 0.518 155 E N 1.496 121.737 120.200 0.068 0.000 2.820 155 E HA -0.118 4.232 4.350 -0.000 0.000 0.251 155 E C 0.342 176.986 176.600 0.074 0.000 0.944 155 E CA 0.741 57.179 56.400 0.064 0.000 0.955 155 E CB 0.891 30.610 29.700 0.032 0.000 0.904 155 E HN 0.355 nan 8.360 nan 0.000 0.513 156 N N 2.513 121.276 118.700 0.105 0.000 3.189 156 N HA 0.156 4.896 4.740 -0.000 0.000 0.204 156 N C 0.517 176.081 175.510 0.090 0.000 1.231 156 N CA 0.446 53.554 53.050 0.098 0.000 1.130 156 N CB 0.333 38.889 38.487 0.117 0.000 1.393 156 N HN 0.345 nan 8.380 nan 0.000 0.540 157 L N -2.783 118.518 121.223 0.129 0.000 3.712 157 L HA 0.483 4.823 4.340 -0.000 0.000 0.357 157 L C 1.398 178.372 176.870 0.173 0.000 1.071 157 L CA -0.164 54.741 54.840 0.109 0.000 1.346 157 L CB -0.762 41.349 42.059 0.087 0.000 1.923 157 L HN 0.052 nan 8.230 nan 0.000 0.621 158 F N 3.156 123.111 119.950 0.010 0.000 2.056 158 F HA -0.305 4.222 4.527 0.000 0.000 0.282 158 F C 0.970 176.768 175.800 -0.002 0.000 1.056 158 F CA 1.609 59.609 58.000 0.001 0.000 1.318 158 F CB -0.873 38.125 39.000 -0.002 0.000 0.973 158 F HN 0.145 nan 8.300 nan 0.000 0.490 159 L N 0.796 122.028 121.223 0.015 0.000 2.717 159 L HA 0.048 4.388 4.340 -0.000 0.000 0.281 159 L C 0.945 177.822 176.870 0.011 0.000 1.329 159 L CA 0.638 55.407 54.840 -0.118 0.000 1.202 159 L CB -0.849 41.131 42.059 -0.132 0.000 1.425 159 L HN 0.353 nan 8.230 nan 0.000 0.438 160 A N 2.074 124.940 122.820 0.077 0.000 2.594 160 A HA 0.581 4.901 4.320 -0.000 0.000 0.292 160 A C 0.788 178.413 177.584 0.069 0.000 1.026 160 A CA 0.022 52.096 52.037 0.062 0.000 0.983 160 A CB 0.466 19.512 19.000 0.077 0.000 1.233 160 A HN 0.453 nan 8.150 nan 0.000 0.519 161 A N 0.823 123.668 122.820 0.042 0.000 3.000 161 A HA 0.679 4.999 4.320 -0.000 0.000 0.315 161 A C -0.032 177.545 177.584 -0.011 0.000 1.434 161 A CA -0.357 51.709 52.037 0.047 0.000 1.108 161 A CB -0.269 18.785 19.000 0.090 0.000 1.171 161 A HN 0.279 nan 8.150 nan 0.000 0.524 162 R N 1.443 121.948 120.500 0.008 0.000 2.480 162 R HA 0.607 4.947 4.340 -0.000 0.000 0.306 162 R C -1.463 174.851 176.300 0.022 0.000 0.958 162 R CA -0.409 55.694 56.100 0.004 0.000 0.861 162 R CB 1.418 31.718 30.300 -0.000 0.000 1.171 162 R HN 0.702 nan 8.270 nan 0.000 0.445 163 N N 2.150 120.868 118.700 0.029 0.000 3.466 163 N HA 0.093 4.833 4.740 -0.000 0.000 0.217 163 N C 0.128 175.677 175.510 0.066 0.000 1.265 163 N CA -0.598 52.479 53.050 0.046 0.000 0.887 163 N CB 0.101 38.619 38.487 0.051 0.000 1.626 163 N HN 0.484 nan 8.380 nan 0.000 0.700 164 L N -0.490 120.771 121.223 0.064 0.000 2.705 164 L HA -0.385 3.955 4.340 -0.000 0.000 0.218 164 L C 0.467 177.420 176.870 0.138 0.000 1.743 164 L CA 2.675 57.566 54.840 0.086 0.000 0.755 164 L CB -1.226 40.885 42.059 0.086 0.000 1.336 164 L HN 0.957 nan 8.230 nan 0.000 0.400 165 H N -1.962 117.147 119.070 0.065 0.000 3.186 165 H HA 0.340 4.896 4.556 -0.000 0.000 0.219 165 H C 0.636 176.047 175.328 0.139 0.000 1.393 165 H CA -0.566 55.542 56.048 0.100 0.000 1.183 165 H CB 0.036 29.839 29.762 0.069 0.000 2.346 165 H HN 0.285 nan 8.280 nan 0.000 0.535 166 K N -0.332 120.186 120.400 0.196 0.000 2.890 166 K HA 0.315 4.635 4.320 -0.000 0.000 0.187 166 K C -0.089 176.586 176.600 0.124 0.000 1.103 166 K CA 0.499 56.885 56.287 0.164 0.000 1.284 166 K CB 0.121 32.679 32.500 0.096 0.000 1.754 166 K HN 0.098 nan 8.250 nan 0.000 0.471 167 V N 0.785 120.729 119.914 0.050 0.000 3.019 167 V HA 0.412 4.532 4.120 -0.000 0.000 0.317 167 V C -0.940 175.147 176.094 -0.013 0.000 1.094 167 V CA -0.799 61.490 62.300 -0.020 0.000 1.000 167 V CB 1.952 33.783 31.823 0.013 0.000 1.060 167 V HN 0.373 nan 8.190 nan 0.000 0.443 168 D N -1.147 119.223 120.400 -0.050 0.000 2.559 168 D HA 0.602 5.242 4.640 -0.000 0.000 0.250 168 D C 0.391 176.679 176.300 -0.019 0.000 1.135 168 D CA -0.164 53.805 54.000 -0.051 0.000 0.955 168 D CB 2.424 43.213 40.800 -0.018 0.000 1.442 168 D HN 0.355 nan 8.370 nan 0.000 0.471 169 V N -1.333 118.378 119.914 -0.338 0.000 2.599 169 V HA 0.356 4.476 4.120 -0.000 0.000 0.237 169 V C 0.429 176.454 176.094 -0.116 0.000 1.081 169 V CA 0.201 62.114 62.300 -0.646 0.000 1.107 169 V CB -0.659 30.498 31.823 -1.111 0.000 0.808 169 V HN 0.557 nan 8.190 nan 0.000 0.486 170 R N 2.690 123.124 120.500 -0.111 0.000 2.229 170 R HA -0.144 4.196 4.340 -0.000 0.000 0.253 170 R C -0.834 175.485 176.300 0.033 0.000 0.950 170 R CA 1.137 57.229 56.100 -0.013 0.000 0.872 170 R CB -1.396 28.924 30.300 0.034 0.000 2.325 170 R HN 0.747 nan 8.270 nan 0.000 0.531 171 D N 0.032 120.448 120.400 0.027 0.000 2.566 171 D HA 0.779 5.419 4.640 -0.000 0.000 0.254 171 D C 0.286 176.612 176.300 0.044 0.000 1.090 171 D CA 0.140 54.174 54.000 0.056 0.000 1.034 171 D CB 1.575 42.425 40.800 0.083 0.000 1.434 171 D HN 0.526 nan 8.370 nan 0.000 0.509 172 A N -0.359 122.491 122.820 0.049 0.000 6.255 172 A HA -0.111 4.209 4.320 -0.000 0.000 0.294 172 A C 0.687 178.300 177.584 0.047 0.000 2.225 172 A CA 0.280 52.342 52.037 0.042 0.000 0.644 172 A CB -2.115 16.905 19.000 0.033 0.000 1.463 172 A HN 0.825 nan 8.150 nan 0.000 0.376 173 T N -1.114 113.466 114.554 0.043 0.000 3.816 173 T HA 0.377 4.727 4.350 -0.000 0.000 0.256 173 T C 0.942 175.681 174.700 0.065 0.000 1.117 173 T CA 1.239 63.368 62.100 0.049 0.000 0.973 173 T CB -1.005 67.885 68.868 0.036 0.000 1.070 173 T HN 2.172 nan 8.240 nan 0.000 0.604 174 G N 1.099 109.940 108.800 0.069 0.000 4.873 174 G HA2 0.467 4.427 3.960 -0.000 0.000 0.314 174 G HA3 0.467 4.427 3.960 -0.000 0.000 0.314 174 G C 0.311 175.266 174.900 0.093 0.000 1.426 174 G CA -0.627 44.524 45.100 0.086 0.000 1.136 174 G HN 0.328 nan 8.290 nan 0.000 0.589 175 I N 0.440 121.070 120.570 0.101 0.000 3.665 175 I HA 0.029 4.199 4.170 -0.000 0.000 0.224 175 I C -0.079 176.094 176.117 0.094 0.000 1.375 175 I CA 0.895 62.250 61.300 0.091 0.000 1.087 175 I CB 0.663 38.718 38.000 0.091 0.000 1.499 175 I HN 0.244 nan 8.210 nan 0.000 0.808 176 D N 0.884 121.305 120.400 0.035 0.000 2.301 176 D HA 0.224 4.864 4.640 -0.000 0.000 0.203 176 D C -1.982 174.217 176.300 -0.169 0.000 1.300 176 D CA -0.758 53.214 54.000 -0.046 0.000 0.899 176 D CB 1.372 42.142 40.800 -0.052 0.000 1.597 176 D HN -0.020 nan 8.370 nan 0.000 0.538 177 P HA -0.274 nan 4.420 nan 0.000 0.214 177 P C 1.582 178.739 177.300 -0.239 0.000 1.164 177 P CA 2.416 65.356 63.100 -0.266 0.000 0.942 177 P CB 0.015 31.517 31.700 -0.329 0.000 0.791 178 V N -0.840 118.856 119.914 -0.363 0.000 2.227 178 V HA -0.357 3.763 4.120 -0.000 0.000 0.249 178 V C 2.219 178.191 176.094 -0.203 0.000 1.046 178 V CA 3.314 65.447 62.300 -0.278 0.000 1.015 178 V CB -2.455 29.151 31.823 -0.362 0.000 0.648 178 V HN 0.243 nan 8.190 nan 0.000 0.460 179 S N 0.693 116.268 115.700 -0.208 0.000 2.441 179 S HA -0.167 4.303 4.470 -0.000 0.000 0.242 179 S C 1.816 176.446 174.600 0.050 0.000 1.018 179 S CA 1.953 60.068 58.200 -0.142 0.000 0.988 179 S CB -0.899 62.299 63.200 -0.003 0.000 0.778 179 S HN 0.525 nan 8.310 nan 0.000 0.498 180 L N 1.030 122.267 121.223 0.023 0.000 1.925 180 L HA 0.090 4.430 4.340 -0.000 0.000 0.214 180 L C 2.244 179.166 176.870 0.086 0.000 1.091 180 L CA 1.559 56.449 54.840 0.082 0.000 0.768 180 L CB -0.576 41.493 42.059 0.017 0.000 0.887 180 L HN 0.314 nan 8.230 nan 0.000 0.433 181 I N 0.372 120.959 120.570 0.029 0.000 3.492 181 I HA -0.137 4.033 4.170 -0.000 0.000 0.305 181 I C 1.807 177.925 176.117 0.001 0.000 1.256 181 I CA 0.283 61.609 61.300 0.044 0.000 1.244 181 I CB -0.389 37.651 38.000 0.067 0.000 1.001 181 I HN 0.295 nan 8.210 nan 0.000 0.536 182 A N 0.010 122.790 122.820 -0.067 0.000 2.140 182 A HA 0.231 4.551 4.320 -0.000 0.000 0.209 182 A C 0.732 178.179 177.584 -0.229 0.000 1.181 182 A CA 0.123 52.052 52.037 -0.180 0.000 0.824 182 A CB 0.121 18.941 19.000 -0.299 0.000 0.879 182 A HN 0.181 nan 8.150 nan 0.000 0.480 183 F N 0.256 120.247 119.950 0.068 0.000 2.403 183 F HA 0.390 4.917 4.527 -0.000 0.000 0.326 183 F C 1.402 177.228 175.800 0.043 0.000 1.099 183 F CA -0.377 57.668 58.000 0.074 0.000 1.036 183 F CB 0.762 39.800 39.000 0.062 0.000 1.336 183 F HN 0.238 nan 8.300 nan 0.000 0.497 184 D N -1.282 119.277 120.400 0.266 0.000 2.473 184 D HA 0.069 4.709 4.640 -0.000 0.000 0.230 184 D C 0.026 176.387 176.300 0.101 0.000 1.097 184 D CA 0.338 54.420 54.000 0.136 0.000 0.861 184 D CB 0.056 40.909 40.800 0.088 0.000 1.114 184 D HN 0.010 nan 8.370 nan 0.000 0.500 185 K N 0.676 121.134 120.400 0.098 0.000 2.404 185 K HA 0.478 4.798 4.320 -0.000 0.000 0.257 185 K C -0.978 175.605 176.600 -0.028 0.000 1.026 185 K CA -0.721 55.579 56.287 0.022 0.000 0.951 185 K CB 1.576 34.073 32.500 -0.005 0.000 1.203 185 K HN -0.113 nan 8.250 nan 0.000 0.446 186 V N 4.086 123.996 119.914 -0.006 0.000 2.468 186 V HA 0.111 4.231 4.120 -0.000 0.000 0.256 186 V C -0.263 175.819 176.094 -0.020 0.000 0.998 186 V CA -1.083 61.202 62.300 -0.026 0.000 1.114 186 V CB 0.787 32.637 31.823 0.045 0.000 1.378 186 V HN 0.468 nan 8.190 nan 0.000 0.573 187 V N 1.066 120.957 119.914 -0.039 0.000 2.540 187 V HA 0.236 4.356 4.120 -0.000 0.000 0.297 187 V C 1.089 177.165 176.094 -0.031 0.000 1.024 187 V CA 0.375 62.654 62.300 -0.034 0.000 1.105 187 V CB 1.262 33.056 31.823 -0.049 0.000 0.938 187 V HN 0.555 nan 8.190 nan 0.000 0.482 188 M N 4.359 123.950 119.600 -0.015 0.000 2.240 188 M HA 0.164 4.644 4.480 -0.000 0.000 0.257 188 M C 1.465 177.758 176.300 -0.011 0.000 1.107 188 M CA 2.123 57.422 55.300 -0.003 0.000 1.169 188 M CB -0.957 31.650 32.600 0.012 0.000 1.307 188 M HN 1.094 nan 8.290 nan 0.000 0.447 189 T N 0.896 115.443 114.554 -0.012 0.000 3.580 189 T HA -0.199 4.151 4.350 -0.000 0.000 0.376 189 T C 0.718 175.414 174.700 -0.008 0.000 0.765 189 T CA 0.546 62.636 62.100 -0.015 0.000 1.870 189 T CB -2.346 66.501 68.868 -0.035 0.000 1.788 189 T HN 0.619 nan 8.240 nan 0.000 0.692 190 A N 0.223 123.048 122.820 0.009 0.000 2.236 190 A HA 0.255 4.575 4.320 -0.000 0.000 0.214 190 A C 1.367 178.964 177.584 0.022 0.000 1.287 190 A CA 0.756 52.805 52.037 0.021 0.000 0.909 190 A CB -0.271 18.750 19.000 0.034 0.000 0.839 190 A HN 0.698 nan 8.150 nan 0.000 0.486 191 D N -1.599 118.810 120.400 0.014 0.000 4.493 191 D HA -0.333 4.307 4.640 -0.000 0.000 0.184 191 D C 1.434 177.746 176.300 0.020 0.000 0.799 191 D CA 2.613 56.624 54.000 0.017 0.000 1.795 191 D CB -1.681 39.135 40.800 0.027 0.000 1.062 191 D HN 0.744 nan 8.370 nan 0.000 0.445 192 A N 0.349 123.183 122.820 0.024 0.000 2.014 192 A HA 0.267 4.587 4.320 -0.000 0.000 0.210 192 A C 2.078 179.676 177.584 0.024 0.000 1.188 192 A CA 1.528 53.579 52.037 0.023 0.000 0.731 192 A CB -0.005 19.009 19.000 0.024 0.000 0.858 192 A HN 0.450 nan 8.150 nan 0.000 0.464 193 V N 0.159 120.090 119.914 0.027 0.000 3.241 193 V HA -0.065 4.055 4.120 -0.000 0.000 0.269 193 V C 1.381 177.493 176.094 0.030 0.000 1.151 193 V CA 1.689 64.007 62.300 0.030 0.000 1.158 193 V CB -0.903 30.940 31.823 0.034 0.000 0.764 193 V HN 0.444 nan 8.190 nan 0.000 0.508 194 K N 1.312 121.728 120.400 0.026 0.000 2.773 194 K HA 0.043 4.363 4.320 -0.000 0.000 0.222 194 K C 0.745 177.360 176.600 0.026 0.000 0.985 194 K CA 0.172 56.474 56.287 0.025 0.000 1.126 194 K CB -0.497 32.014 32.500 0.019 0.000 0.919 194 K HN 0.651 nan 8.250 nan 0.000 0.487 195 Q N -0.128 119.689 119.800 0.028 0.000 2.330 195 Q HA -0.050 4.290 4.340 -0.000 0.000 0.279 195 Q C 1.258 177.277 176.000 0.032 0.000 1.024 195 Q CA -0.172 55.648 55.803 0.028 0.000 0.900 195 Q CB 1.035 29.790 28.738 0.027 0.000 1.221 195 Q HN -0.002 nan 8.270 nan 0.000 0.396 196 V N 2.390 122.323 119.914 0.032 0.000 2.313 196 V HA -0.357 3.763 4.120 -0.000 0.000 0.261 196 V C 1.855 177.974 176.094 0.042 0.000 1.096 196 V CA 2.256 64.579 62.300 0.038 0.000 1.090 196 V CB -0.395 31.452 31.823 0.040 0.000 0.683 196 V HN 0.761 nan 8.190 nan 0.000 0.452 197 E N -0.520 119.704 120.200 0.040 0.000 2.118 197 E HA 0.051 4.401 4.350 -0.000 0.000 0.203 197 E C 1.099 177.726 176.600 0.044 0.000 0.958 197 E CA 0.015 56.441 56.400 0.043 0.000 0.957 197 E CB -0.277 29.447 29.700 0.039 0.000 1.205 197 E HN 0.427 nan 8.360 nan 0.000 0.494 198 E N 1.757 121.981 120.200 0.039 0.000 2.214 198 E HA -0.039 4.311 4.350 -0.000 0.000 0.291 198 E C -0.137 176.487 176.600 0.040 0.000 1.137 198 E CA 0.268 56.691 56.400 0.040 0.000 1.175 198 E CB -1.081 28.639 29.700 0.033 0.000 1.071 198 E HN 0.248 nan 8.360 nan 0.000 0.467 199 M N 0.230 119.857 119.600 0.045 0.000 3.252 199 M HA 0.300 4.780 4.480 -0.000 0.000 0.252 199 M C -0.697 175.635 176.300 0.053 0.000 1.162 199 M CA -0.620 54.707 55.300 0.044 0.000 1.063 199 M CB 0.140 32.764 32.600 0.040 0.000 1.238 199 M HN -0.082 nan 8.290 nan 0.000 0.564 200 L N 2.302 123.558 121.223 0.055 0.000 2.353 200 L HA 0.757 5.097 4.340 -0.000 0.000 0.269 200 L C -0.015 176.888 176.870 0.056 0.000 1.085 200 L CA 0.052 54.930 54.840 0.064 0.000 0.938 200 L CB 0.527 42.624 42.059 0.064 0.000 1.312 200 L HN 0.630 nan 8.230 nan 0.000 0.429 201 A N 0.000 122.854 122.820 0.057 0.000 2.254 201 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 201 A CA 0.000 52.071 52.037 0.056 0.000 0.836 201 A CB 0.000 19.031 19.000 0.052 0.000 0.831 201 A HN 0.000 nan 8.150 nan 0.000 0.486