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 1p9p_1_A DATA FIRST_RESID 1 DATA SEQUENCE MWIGIISLFP EMFRAITDYG VTGRAVKNGL LSIQSWSPRD FTHDRHRTVD DATA SEQUENCE DRPYGGGPGM LMMVQPLRDA IHAAKAAAGE GAKVIYLSPQ GRKLDQAGVS DATA SEQUENCE ELATNQKLIL VCGRYEGIDE RVIQTEIDEE WSIGDYVLSG GELPAMTLID DATA SEQUENCE SVSRFIPGVL GXXXXXXXXX XXEGLLDCPH YTRPEVLEGM EVPPVLLSGN DATA SEQUENCE HAEIRRWRLK QSLGRTWLRR PELLENLALT EEQARLLAEF KTEHAQ 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 0.000 176.392 176.300 0.153 0.000 1.140 1 M CA 0.000 55.362 55.300 0.103 0.000 0.988 1 M CB 0.000 32.631 32.600 0.052 0.000 1.302 2 W N 7.169 128.474 121.300 0.007 0.000 2.529 2 W HA 0.833 5.494 4.660 0.001 0.000 0.321 2 W C -1.885 174.649 176.519 0.025 0.000 1.047 2 W CA -0.462 56.894 57.345 0.017 0.000 1.216 2 W CB 0.998 30.478 29.460 0.033 0.000 1.357 2 W HN 0.556 nan 8.180 nan 0.000 0.489 3 I N 6.157 126.223 120.570 -0.840 0.000 2.478 3 I HA 0.437 4.608 4.170 0.001 0.000 0.287 3 I C 0.455 175.890 176.117 -1.138 0.000 1.042 3 I CA -0.877 59.969 61.300 -0.756 0.000 1.067 3 I CB 1.690 39.478 38.000 -0.353 0.000 1.233 3 I HN 0.598 nan 8.210 nan 0.000 0.431 4 G N 6.801 115.041 108.800 -0.932 0.000 2.371 4 G HA2 0.787 4.748 3.960 0.001 0.000 0.326 4 G HA3 0.787 4.748 3.960 0.001 0.000 0.326 4 G C -0.872 174.016 174.900 -0.021 0.000 1.127 4 G CA -0.398 44.457 45.100 -0.409 0.000 0.885 4 G HN 0.467 nan 8.290 nan 0.000 0.477 5 I N 1.306 121.983 120.570 0.178 0.000 2.465 5 I HA 0.337 4.508 4.170 0.001 0.000 0.291 5 I C -0.971 175.331 176.117 0.309 0.000 1.014 5 I CA -0.763 60.651 61.300 0.190 0.000 1.093 5 I CB 2.335 40.422 38.000 0.144 0.000 1.267 5 I HN 0.183 nan 8.210 nan 0.000 0.431 6 I N 5.717 126.409 120.570 0.203 0.000 2.390 6 I HA 0.386 4.557 4.170 0.001 0.000 0.283 6 I C -0.115 176.080 176.117 0.129 0.000 1.016 6 I CA 0.210 61.618 61.300 0.180 0.000 1.151 6 I CB 1.462 39.513 38.000 0.084 0.000 1.293 6 I HN 0.456 nan 8.210 nan 0.000 0.458 7 S N 5.450 121.222 115.700 0.121 0.000 2.550 7 S HA 0.535 5.006 4.470 0.001 0.000 0.270 7 S C 0.320 174.890 174.600 -0.049 0.000 1.145 7 S CA -0.655 57.581 58.200 0.059 0.000 0.852 7 S CB 1.019 64.284 63.200 0.109 0.000 1.119 7 S HN 0.517 nan 8.310 nan 0.000 0.465 8 L N 1.497 122.587 121.223 -0.222 0.000 2.552 8 L HA 0.302 4.643 4.340 0.001 0.000 0.227 8 L C -0.532 175.857 176.870 -0.802 0.000 1.146 8 L CA 0.674 55.194 54.840 -0.533 0.000 0.858 8 L CB -0.245 41.334 42.059 -0.799 0.000 0.969 8 L HN 0.590 nan 8.230 nan 0.000 0.451 9 F N -1.848 118.088 119.950 -0.023 0.000 2.708 9 F HA 0.312 4.840 4.527 0.001 0.000 0.344 9 F C -1.791 173.933 175.800 -0.128 0.000 1.447 9 F CA -2.014 55.945 58.000 -0.069 0.000 1.140 9 F CB 0.240 39.201 39.000 -0.065 0.000 1.657 9 F HN -0.192 nan 8.300 nan 0.000 0.598 10 P HA -0.207 nan 4.420 nan 0.000 0.217 10 P C 1.198 177.987 177.300 -0.852 0.000 1.151 10 P CA 1.638 64.570 63.100 -0.280 0.000 0.849 10 P CB 0.337 31.918 31.700 -0.198 0.000 0.787 11 E N -0.894 118.989 120.200 -0.529 0.000 2.171 11 E HA -0.190 4.160 4.350 0.001 0.000 0.197 11 E C 1.955 178.356 176.600 -0.331 0.000 0.997 11 E CA 1.236 57.336 56.400 -0.499 0.000 0.810 11 E CB -1.189 28.394 29.700 -0.194 0.000 0.738 11 E HN 0.313 nan 8.360 nan 0.000 0.467 12 M N 0.176 119.684 119.600 -0.153 0.000 2.195 12 M HA -0.131 4.350 4.480 0.001 0.000 0.260 12 M C 1.701 178.057 176.300 0.093 0.000 1.066 12 M CA 1.244 56.530 55.300 -0.023 0.000 1.089 12 M CB -0.481 32.132 32.600 0.021 0.000 1.377 12 M HN 0.269 nan 8.290 nan 0.000 0.411 13 F N 0.274 120.254 119.950 0.050 0.000 2.494 13 F HA -0.020 4.508 4.527 0.001 0.000 0.298 13 F C 1.715 177.537 175.800 0.036 0.000 1.106 13 F CA 0.683 58.702 58.000 0.032 0.000 1.452 13 F CB -1.499 37.508 39.000 0.011 0.000 1.085 13 F HN 0.007 nan 8.300 nan 0.000 0.569 14 R N 0.727 121.561 120.500 0.555 0.000 2.200 14 R HA -0.017 4.324 4.340 0.001 0.000 0.234 14 R C 2.352 178.848 176.300 0.326 0.000 1.127 14 R CA 0.941 57.284 56.100 0.404 0.000 0.989 14 R CB -0.550 29.888 30.300 0.230 0.000 0.869 14 R HN 0.446 nan 8.270 nan 0.000 0.459 15 A N 0.295 123.292 122.820 0.296 0.000 2.119 15 A HA -0.079 4.241 4.320 0.001 0.000 0.217 15 A C 1.741 179.495 177.584 0.284 0.000 1.153 15 A CA 0.960 53.176 52.037 0.298 0.000 0.692 15 A CB 0.092 19.175 19.000 0.137 0.000 0.799 15 A HN 0.126 nan 8.150 nan 0.000 0.458 16 I N -2.308 118.382 120.570 0.200 0.000 4.187 16 I HA 0.074 4.245 4.170 0.001 0.000 0.326 16 I C 1.963 178.107 176.117 0.044 0.000 1.302 16 I CA 1.008 62.378 61.300 0.116 0.000 1.196 16 I CB -0.300 37.743 38.000 0.072 0.000 1.095 16 I HN 0.156 nan 8.210 nan 0.000 0.411 17 T N 0.230 114.803 114.554 0.031 0.000 3.043 17 T HA -0.018 4.333 4.350 0.001 0.000 0.263 17 T C 0.859 175.488 174.700 -0.118 0.000 1.094 17 T CA 1.166 63.219 62.100 -0.077 0.000 1.127 17 T CB 0.157 68.953 68.868 -0.121 0.000 0.905 17 T HN 0.155 nan 8.240 nan 0.000 0.490 18 D N -0.643 119.637 120.400 -0.199 0.000 2.469 18 D HA 0.224 4.865 4.640 0.001 0.000 0.213 18 D C -0.716 175.106 176.300 -0.798 0.000 1.135 18 D CA 0.006 53.697 54.000 -0.516 0.000 0.834 18 D CB 0.517 40.847 40.800 -0.784 0.000 1.009 18 D HN 0.404 nan 8.370 nan 0.000 0.507 19 Y N -0.078 120.227 120.300 0.008 0.000 2.512 19 Y HA 0.497 5.048 4.550 0.001 0.000 0.348 19 Y C 1.334 177.233 175.900 -0.002 0.000 0.990 19 Y CA -0.947 57.155 58.100 0.004 0.000 1.033 19 Y CB 1.857 40.321 38.460 0.007 0.000 1.259 19 Y HN 0.009 nan 8.280 nan 0.000 0.461 20 G N 0.548 109.445 108.800 0.161 0.000 2.581 20 G HA2 -0.294 3.667 3.960 0.001 0.000 0.289 20 G HA3 -0.294 3.667 3.960 0.001 0.000 0.289 20 G C 0.922 175.847 174.900 0.042 0.000 1.303 20 G CA 0.128 45.278 45.100 0.083 0.000 0.931 20 G HN 0.726 nan 8.290 nan 0.000 0.555 21 V N 0.089 120.020 119.914 0.028 0.000 2.370 21 V HA -0.254 3.867 4.120 0.001 0.000 0.252 21 V C 3.116 179.215 176.094 0.007 0.000 1.068 21 V CA 3.330 65.637 62.300 0.012 0.000 1.061 21 V CB -1.123 30.704 31.823 0.008 0.000 0.656 21 V HN 0.908 nan 8.190 nan 0.000 0.455 22 T N -0.130 114.433 114.554 0.016 0.000 2.770 22 T HA -0.038 4.312 4.350 0.001 0.000 0.263 22 T C 1.882 176.573 174.700 -0.015 0.000 1.039 22 T CA 1.411 63.513 62.100 0.004 0.000 1.142 22 T CB -0.512 68.368 68.868 0.020 0.000 0.868 22 T HN 0.631 nan 8.240 nan 0.000 0.435 23 G N 1.652 110.446 108.800 -0.010 0.000 2.402 23 G HA2 -0.231 3.730 3.960 0.001 0.000 0.216 23 G HA3 -0.231 3.730 3.960 0.001 0.000 0.216 23 G C 1.570 176.439 174.900 -0.050 0.000 1.162 23 G CA 0.816 45.885 45.100 -0.053 0.000 0.777 23 G HN 0.484 nan 8.290 nan 0.000 0.539 24 R N 0.713 121.196 120.500 -0.029 0.000 2.115 24 R HA 0.140 4.481 4.340 0.001 0.000 0.230 24 R C 2.594 178.880 176.300 -0.023 0.000 1.111 24 R CA 1.495 57.581 56.100 -0.024 0.000 0.976 24 R CB -0.446 29.846 30.300 -0.013 0.000 0.870 24 R HN 0.234 nan 8.270 nan 0.000 0.445 25 A N 0.745 123.553 122.820 -0.021 0.000 1.968 25 A HA -0.011 4.310 4.320 0.001 0.000 0.217 25 A C 2.225 179.793 177.584 -0.028 0.000 1.169 25 A CA 1.215 53.241 52.037 -0.018 0.000 0.638 25 A CB -0.221 18.771 19.000 -0.014 0.000 0.812 25 A HN 0.214 nan 8.150 nan 0.000 0.446 26 V N 0.097 119.984 119.914 -0.044 0.000 2.407 26 V HA -0.198 3.923 4.120 0.001 0.000 0.245 26 V C 2.298 178.361 176.094 -0.050 0.000 1.041 26 V CA 2.117 64.381 62.300 -0.060 0.000 1.040 26 V CB -0.562 31.203 31.823 -0.096 0.000 0.671 26 V HN 0.531 nan 8.190 nan 0.000 0.455 27 K N 0.450 120.821 120.400 -0.048 0.000 2.209 27 K HA -0.106 4.215 4.320 0.001 0.000 0.204 27 K C 1.461 178.046 176.600 -0.025 0.000 1.048 27 K CA 1.236 57.499 56.287 -0.040 0.000 0.940 27 K CB -0.169 32.305 32.500 -0.043 0.000 0.729 27 K HN 0.381 nan 8.250 nan 0.000 0.451 28 N N -0.431 118.257 118.700 -0.020 0.000 2.336 28 N HA 0.028 4.769 4.740 0.001 0.000 0.189 28 N C 0.762 176.270 175.510 -0.004 0.000 1.113 28 N CA 0.824 53.868 53.050 -0.011 0.000 0.858 28 N CB 1.182 39.664 38.487 -0.008 0.000 0.970 28 N HN 0.344 nan 8.380 nan 0.000 0.471 29 G N 0.496 109.293 108.800 -0.005 0.000 2.159 29 G HA2 -0.257 3.704 3.960 0.001 0.000 0.256 29 G HA3 -0.257 3.704 3.960 0.001 0.000 0.256 29 G C 0.823 175.732 174.900 0.015 0.000 0.977 29 G CA 0.307 45.411 45.100 0.007 0.000 0.652 29 G HN 0.356 nan 8.290 nan 0.000 0.531 30 L N -0.894 120.334 121.223 0.008 0.000 2.395 30 L HA 0.394 4.734 4.340 0.001 0.000 0.218 30 L C 1.270 178.153 176.870 0.022 0.000 1.130 30 L CA 0.674 55.524 54.840 0.017 0.000 0.826 30 L CB 0.076 42.142 42.059 0.012 0.000 0.941 30 L HN 0.309 nan 8.230 nan 0.000 0.451 31 L N 0.037 121.263 121.223 0.005 0.000 2.464 31 L HA 0.402 4.743 4.340 0.001 0.000 0.266 31 L C -1.021 175.827 176.870 -0.036 0.000 0.965 31 L CA -0.228 54.603 54.840 -0.014 0.000 0.833 31 L CB 2.230 44.266 42.059 -0.039 0.000 1.296 31 L HN -0.010 nan 8.230 nan 0.000 0.405 32 S N 4.737 120.412 115.700 -0.043 0.000 2.548 32 S HA 0.768 5.239 4.470 0.001 0.000 0.286 32 S C -0.820 173.595 174.600 -0.309 0.000 1.098 32 S CA -0.791 57.354 58.200 -0.091 0.000 0.930 32 S CB 2.492 65.739 63.200 0.079 0.000 1.070 32 S HN 0.454 nan 8.310 nan 0.000 0.480 33 I N 1.558 121.925 120.570 -0.338 0.000 2.512 33 I HA 0.395 4.566 4.170 0.001 0.000 0.287 33 I C -0.789 175.078 176.117 -0.416 0.000 1.069 33 I CA -0.586 60.431 61.300 -0.470 0.000 1.056 33 I CB 2.027 39.727 38.000 -0.501 0.000 1.229 33 I HN 0.619 nan 8.210 nan 0.000 0.429 34 Q N 3.930 123.501 119.800 -0.383 0.000 2.377 34 Q HA 0.673 5.013 4.340 0.001 0.000 0.271 34 Q C -0.803 175.063 176.000 -0.224 0.000 1.077 34 Q CA -0.898 54.724 55.803 -0.302 0.000 0.820 34 Q CB 3.042 31.604 28.738 -0.294 0.000 1.347 34 Q HN 0.772 nan 8.270 nan 0.000 0.444 35 S N 0.243 115.819 115.700 -0.208 0.000 2.536 35 S HA 0.630 5.101 4.470 0.001 0.000 0.287 35 S C -1.273 173.282 174.600 -0.075 0.000 1.101 35 S CA -0.829 57.396 58.200 0.041 0.000 0.950 35 S CB 1.320 64.685 63.200 0.275 0.000 1.056 35 S HN 0.564 nan 8.310 nan 0.000 0.481 36 W N 1.738 123.138 121.300 0.165 0.000 2.471 36 W HA 0.484 5.145 4.660 0.001 0.000 0.318 36 W C 0.170 176.799 176.519 0.183 0.000 1.034 36 W CA -0.757 56.725 57.345 0.228 0.000 1.224 36 W CB 2.191 31.804 29.460 0.254 0.000 1.335 36 W HN 0.744 nan 8.180 nan 0.000 0.452 37 S N 3.863 119.794 115.700 0.385 0.000 2.499 37 S HA 0.280 4.750 4.470 0.001 0.000 0.279 37 S C -1.384 173.416 174.600 0.332 0.000 1.219 37 S CA -1.364 56.978 58.200 0.237 0.000 1.062 37 S CB 1.450 64.713 63.200 0.105 0.000 0.978 37 S HN 0.145 nan 8.310 nan 0.000 0.489 38 P HA -0.064 nan 4.420 nan 0.000 0.219 38 P C 1.380 178.808 177.300 0.215 0.000 1.146 38 P CA 0.746 63.957 63.100 0.185 0.000 0.808 38 P CB 0.103 31.824 31.700 0.036 0.000 0.779 39 R N 0.178 120.742 120.500 0.106 0.000 2.139 39 R HA -0.145 4.195 4.340 0.001 0.000 0.243 39 R C 1.059 177.389 176.300 0.051 0.000 1.145 39 R CA 1.626 57.757 56.100 0.052 0.000 0.976 39 R CB -0.557 29.738 30.300 -0.007 0.000 0.866 39 R HN 0.145 nan 8.270 nan 0.000 0.449 40 D N -0.788 119.648 120.400 0.060 0.000 2.363 40 D HA -0.082 4.558 4.640 0.001 0.000 0.226 40 D C -0.029 176.067 176.300 -0.341 0.000 1.020 40 D CA 0.727 54.644 54.000 -0.138 0.000 0.892 40 D CB 0.158 40.826 40.800 -0.219 0.000 0.900 40 D HN 0.263 nan 8.370 nan 0.000 0.531 41 F N 0.208 120.157 119.950 -0.002 0.000 2.791 41 F HA 0.167 4.695 4.527 0.001 0.000 0.308 41 F C 0.973 176.643 175.800 -0.217 0.000 1.138 41 F CA -0.287 57.686 58.000 -0.044 0.000 1.294 41 F CB 0.710 39.692 39.000 -0.030 0.000 0.975 41 F HN -0.364 nan 8.300 nan 0.000 0.512 42 T N -0.467 114.061 114.554 -0.043 0.000 2.889 42 T HA 0.186 4.537 4.350 0.001 0.000 0.291 42 T C 0.706 175.362 174.700 -0.073 0.000 0.995 42 T CA -0.018 62.015 62.100 -0.112 0.000 1.092 42 T CB 0.672 69.531 68.868 -0.015 0.000 0.954 42 T HN 0.222 nan 8.240 nan 0.000 0.506 43 H N 1.016 120.113 119.070 0.044 0.000 2.874 43 H HA 0.204 4.761 4.556 0.001 0.000 0.264 43 H C 0.665 175.998 175.328 0.008 0.000 1.007 43 H CA -0.242 55.822 56.048 0.026 0.000 1.207 43 H CB 0.390 30.172 29.762 0.032 0.000 1.487 43 H HN 0.654 nan 8.280 nan 0.000 0.505 44 D N 0.674 121.131 120.400 0.096 0.000 2.432 44 D HA 0.029 4.670 4.640 0.001 0.000 0.258 44 D C 1.472 177.763 176.300 -0.014 0.000 1.146 44 D CA -0.598 53.425 54.000 0.039 0.000 1.015 44 D CB 1.561 42.388 40.800 0.045 0.000 1.107 44 D HN 0.262 nan 8.370 nan 0.000 0.529 45 R N -0.615 119.815 120.500 -0.116 0.000 2.153 45 R HA -0.051 4.290 4.340 0.001 0.000 0.218 45 R C 1.115 177.313 176.300 -0.170 0.000 1.072 45 R CA 0.839 56.824 56.100 -0.193 0.000 0.990 45 R CB -0.502 29.598 30.300 -0.335 0.000 0.889 45 R HN 0.426 nan 8.270 nan 0.000 0.452 46 H N 1.427 120.504 119.070 0.013 0.000 2.539 46 H HA 0.252 4.809 4.556 0.001 0.000 0.269 46 H C -0.060 175.273 175.328 0.008 0.000 0.980 46 H CA 0.093 56.147 56.048 0.009 0.000 1.152 46 H CB 0.172 29.936 29.762 0.004 0.000 1.407 46 H HN 0.164 nan 8.280 nan 0.000 0.564 47 R N 0.982 121.543 120.500 0.102 0.000 3.205 47 R HA -0.107 4.234 4.340 0.001 0.000 0.249 47 R C -0.555 175.779 176.300 0.057 0.000 0.937 47 R CA 0.471 56.607 56.100 0.059 0.000 0.641 47 R CB -2.710 27.617 30.300 0.045 0.000 1.114 47 R HN 0.129 nan 8.270 nan 0.000 0.451 48 T N 0.308 114.897 114.554 0.057 0.000 2.870 48 T HA 0.285 4.636 4.350 0.001 0.000 0.300 48 T C 1.597 176.301 174.700 0.007 0.000 0.989 48 T CA 0.162 62.280 62.100 0.030 0.000 1.139 48 T CB 1.510 70.394 68.868 0.028 0.000 0.920 48 T HN 0.406 nan 8.240 nan 0.000 0.537 49 V N -0.842 119.078 119.914 0.010 0.000 3.451 49 V HA 0.292 4.413 4.120 0.001 0.000 0.288 49 V C 0.266 176.370 176.094 0.017 0.000 1.502 49 V CA -0.391 61.928 62.300 0.031 0.000 1.026 49 V CB 0.173 32.041 31.823 0.075 0.000 0.840 49 V HN 0.784 nan 8.190 nan 0.000 0.437 50 D N -0.322 120.000 120.400 -0.129 0.000 2.442 50 D HA 0.639 5.280 4.640 0.001 0.000 0.254 50 D C -1.014 175.134 176.300 -0.254 0.000 1.069 50 D CA -0.140 53.619 54.000 -0.402 0.000 1.017 50 D CB 2.264 42.468 40.800 -0.994 0.000 1.172 50 D HN 0.149 nan 8.370 nan 0.000 0.561 51 D N -1.638 118.601 120.400 -0.269 0.000 2.653 51 D HA 0.226 4.867 4.640 0.001 0.000 0.258 51 D C -0.943 175.229 176.300 -0.213 0.000 1.252 51 D CA -0.532 53.349 54.000 -0.198 0.000 0.777 51 D CB 1.823 42.530 40.800 -0.155 0.000 1.339 51 D HN 0.176 nan 8.370 nan 0.000 0.422 52 R N 1.096 121.468 120.500 -0.213 0.000 2.500 52 R HA 0.515 4.855 4.340 0.001 0.000 0.275 52 R C -1.916 174.220 176.300 -0.274 0.000 1.051 52 R CA -1.336 54.637 56.100 -0.212 0.000 1.088 52 R CB 0.425 30.607 30.300 -0.197 0.000 1.063 52 R HN 0.337 nan 8.270 nan 0.000 0.511 53 P HA 0.243 nan 4.420 nan 0.000 0.294 53 P C -0.879 176.322 177.300 -0.166 0.000 1.294 53 P CA -0.468 62.534 63.100 -0.164 0.000 0.827 53 P CB 0.583 32.249 31.700 -0.057 0.000 0.992 54 Y N 0.591 120.885 120.300 -0.010 0.000 2.411 54 Y HA 0.324 4.875 4.550 0.001 0.000 0.333 54 Y C 1.986 177.883 175.900 -0.005 0.000 1.186 54 Y CA 1.343 59.439 58.100 -0.008 0.000 1.381 54 Y CB 0.414 38.869 38.460 -0.008 0.000 1.273 54 Y HN 0.788 nan 8.280 nan 0.000 0.546 55 G N 1.327 110.246 108.800 0.197 0.000 2.141 55 G HA2 0.053 4.013 3.960 0.001 0.000 0.242 55 G HA3 0.053 4.013 3.960 0.001 0.000 0.242 55 G C 0.466 175.404 174.900 0.064 0.000 0.982 55 G CA 0.046 45.209 45.100 0.106 0.000 0.662 55 G HN 1.698 nan 8.290 nan 0.000 0.527 56 G N -1.553 107.277 108.800 0.050 0.000 2.741 56 G HA2 0.515 4.475 3.960 0.001 0.000 0.222 56 G HA3 0.515 4.475 3.960 0.001 0.000 0.222 56 G C 1.037 175.946 174.900 0.015 0.000 1.364 56 G CA 0.893 46.006 45.100 0.022 0.000 0.866 56 G HN 2.737 nan 8.290 nan 0.000 0.555 57 G N -2.056 106.749 108.800 0.008 0.000 2.359 57 G HA2 0.645 4.606 3.960 0.001 0.000 0.314 57 G HA3 0.645 4.606 3.960 0.001 0.000 0.314 57 G C -0.764 174.139 174.900 0.004 0.000 1.364 57 G CA 0.567 45.673 45.100 0.010 0.000 0.978 57 G HN 1.411 nan 8.290 nan 0.000 0.615 58 P HA 0.203 nan 4.420 nan 0.000 0.212 58 P C 1.407 178.713 177.300 0.010 0.000 1.179 58 P CA 2.134 65.242 63.100 0.014 0.000 0.898 58 P CB -0.222 31.493 31.700 0.025 0.000 0.775 59 G N -0.475 108.336 108.800 0.018 0.000 3.227 59 G HA2 0.583 4.544 3.960 0.001 0.000 0.171 59 G HA3 0.583 4.544 3.960 0.001 0.000 0.171 59 G C -0.070 174.807 174.900 -0.039 0.000 1.463 59 G CA -0.274 44.835 45.100 0.015 0.000 1.016 59 G HN -0.013 nan 8.290 nan 0.000 0.594 60 M N -0.306 119.260 119.600 -0.056 0.000 2.727 60 M HA 0.598 5.078 4.480 0.001 0.000 0.300 60 M C -0.887 175.358 176.300 -0.091 0.000 1.246 60 M CA -0.478 54.708 55.300 -0.190 0.000 0.835 60 M CB 1.515 33.832 32.600 -0.472 0.000 1.755 60 M HN 0.213 nan 8.290 nan 0.000 0.473 61 L N 0.412 121.559 121.223 -0.126 0.000 2.301 61 L HA 0.611 4.951 4.340 0.001 0.000 0.264 61 L C -0.276 176.584 176.870 -0.017 0.000 1.016 61 L CA -0.915 53.925 54.840 0.001 0.000 0.821 61 L CB 1.906 43.953 42.059 -0.020 0.000 1.346 61 L HN 0.605 nan 8.230 nan 0.000 0.429 62 M N 1.767 121.447 119.600 0.134 0.000 2.239 62 M HA 0.194 4.675 4.480 0.001 0.000 0.348 62 M C 0.051 176.349 176.300 -0.002 0.000 1.239 62 M CA 0.271 55.651 55.300 0.133 0.000 1.114 62 M CB 0.928 33.609 32.600 0.136 0.000 1.641 62 M HN 0.519 nan 8.290 nan 0.000 0.453 63 M N 2.937 122.523 119.600 -0.024 0.000 2.248 63 M HA 0.003 4.484 4.480 0.001 0.000 0.345 63 M C 0.559 176.828 176.300 -0.050 0.000 1.243 63 M CA -0.107 55.162 55.300 -0.052 0.000 1.090 63 M CB 0.884 33.454 32.600 -0.049 0.000 1.683 63 M HN 0.632 nan 8.290 nan 0.000 0.450 64 V N 3.412 123.293 119.914 -0.055 0.000 2.307 64 V HA -0.218 3.903 4.120 0.001 0.000 0.245 64 V C 2.248 178.292 176.094 -0.083 0.000 1.045 64 V CA 1.964 64.224 62.300 -0.066 0.000 1.024 64 V CB -0.802 30.995 31.823 -0.044 0.000 0.651 64 V HN 0.996 nan 8.190 nan 0.000 0.449 65 Q N 0.362 120.125 119.800 -0.061 0.000 2.084 65 Q HA -0.169 4.172 4.340 0.001 0.000 0.202 65 Q C -0.101 175.837 176.000 -0.103 0.000 0.978 65 Q CA 2.295 58.059 55.803 -0.065 0.000 0.844 65 Q CB -1.262 27.464 28.738 -0.021 0.000 0.898 65 Q HN 0.491 nan 8.270 nan 0.000 0.426 66 P HA -0.087 nan 4.420 nan 0.000 0.222 66 P C 1.674 178.892 177.300 -0.135 0.000 1.153 66 P CA 0.631 63.689 63.100 -0.069 0.000 0.798 66 P CB -0.197 31.488 31.700 -0.025 0.000 0.796 67 L N -0.160 120.981 121.223 -0.137 0.000 2.005 67 L HA -0.116 4.224 4.340 0.001 0.000 0.207 67 L C 2.264 178.957 176.870 -0.295 0.000 1.072 67 L CA 1.931 56.667 54.840 -0.172 0.000 0.744 67 L CB -0.507 41.476 42.059 -0.127 0.000 0.895 67 L HN -0.066 nan 8.230 nan 0.000 0.433 68 R N -0.174 120.133 120.500 -0.322 0.000 2.096 68 R HA -0.177 4.164 4.340 0.001 0.000 0.235 68 R C 1.811 177.673 176.300 -0.731 0.000 1.127 68 R CA 1.678 57.462 56.100 -0.526 0.000 0.968 68 R CB -0.249 29.784 30.300 -0.444 0.000 0.861 68 R HN 0.469 nan 8.270 nan 0.000 0.440 69 D N 0.501 120.592 120.400 -0.514 0.000 2.117 69 D HA -0.113 4.528 4.640 0.001 0.000 0.197 69 D C 1.810 177.462 176.300 -1.080 0.000 0.987 69 D CA 1.467 55.136 54.000 -0.552 0.000 0.829 69 D CB -0.267 40.375 40.800 -0.264 0.000 0.961 69 D HN 0.221 nan 8.370 nan 0.000 0.460 70 A N 0.728 122.808 122.820 -1.234 0.000 1.902 70 A HA -0.145 4.176 4.320 0.001 0.000 0.217 70 A C 2.381 179.586 177.584 -0.631 0.000 1.181 70 A CA 0.971 52.349 52.037 -1.098 0.000 0.623 70 A CB -0.721 18.021 19.000 -0.429 0.000 0.818 70 A HN 0.197 nan 8.150 nan 0.000 0.443 71 I N -1.256 119.018 120.570 -0.493 0.000 2.179 71 I HA -0.243 3.928 4.170 0.001 0.000 0.242 71 I C 2.451 178.381 176.117 -0.311 0.000 1.088 71 I CA 1.266 62.349 61.300 -0.362 0.000 1.357 71 I CB -0.612 37.210 38.000 -0.297 0.000 1.051 71 I HN 0.354 nan 8.210 nan 0.000 0.409 72 H N 0.949 119.828 119.070 -0.317 0.000 2.319 72 H HA -0.151 4.406 4.556 0.001 0.000 0.297 72 H C 2.350 177.500 175.328 -0.298 0.000 1.097 72 H CA 1.551 57.450 56.048 -0.248 0.000 1.285 72 H CB -0.662 28.991 29.762 -0.182 0.000 1.368 72 H HN 0.369 nan 8.280 nan 0.000 0.495 73 A N 0.772 123.425 122.820 -0.278 0.000 1.933 73 A HA -0.059 4.262 4.320 0.001 0.000 0.218 73 A C 2.640 179.765 177.584 -0.765 0.000 1.175 73 A CA 1.776 53.618 52.037 -0.325 0.000 0.628 73 A CB -0.745 18.185 19.000 -0.117 0.000 0.814 73 A HN 0.457 nan 8.150 nan 0.000 0.444 74 A N -0.576 121.578 122.820 -1.109 0.000 2.014 74 A HA -0.035 4.286 4.320 0.001 0.000 0.218 74 A C 2.079 179.404 177.584 -0.431 0.000 1.163 74 A CA 1.416 52.666 52.037 -1.313 0.000 0.652 74 A CB -0.280 18.115 19.000 -1.010 0.000 0.808 74 A HN 0.492 nan 8.150 nan 0.000 0.449 75 K N -0.214 120.017 120.400 -0.281 0.000 2.057 75 K HA -0.037 4.284 4.320 0.001 0.000 0.206 75 K C 2.321 178.858 176.600 -0.104 0.000 1.050 75 K CA 1.036 57.252 56.287 -0.119 0.000 0.935 75 K CB -0.260 32.203 32.500 -0.062 0.000 0.715 75 K HN 0.433 nan 8.250 nan 0.000 0.439 76 A N 1.568 124.321 122.820 -0.112 0.000 1.873 76 A HA -0.106 4.215 4.320 0.001 0.000 0.215 76 A C 2.378 179.936 177.584 -0.042 0.000 1.186 76 A CA 1.843 53.844 52.037 -0.059 0.000 0.616 76 A CB -0.644 18.343 19.000 -0.021 0.000 0.823 76 A HN 0.324 nan 8.150 nan 0.000 0.442 77 A N -0.278 122.533 122.820 -0.015 0.000 1.902 77 A HA 0.156 4.477 4.320 0.001 0.000 0.217 77 A C 2.467 179.951 177.584 -0.167 0.000 1.181 77 A CA 2.213 54.277 52.037 0.045 0.000 0.623 77 A CB -0.898 18.305 19.000 0.339 0.000 0.818 77 A HN 1.034 nan 8.150 nan 0.000 0.443 78 A N -1.555 121.126 122.820 -0.232 0.000 1.930 78 A HA 0.429 4.749 4.320 0.001 0.000 0.215 78 A C 1.890 179.343 177.584 -0.219 0.000 1.176 78 A CA 1.569 53.374 52.037 -0.386 0.000 0.632 78 A CB -1.206 17.673 19.000 -0.201 0.000 0.819 78 A HN 2.104 nan 8.150 nan 0.000 0.445 79 G N -0.393 108.333 108.800 -0.124 0.000 2.645 79 G HA2 -0.198 3.763 3.960 0.001 0.000 0.246 79 G HA3 -0.198 3.763 3.960 0.001 0.000 0.246 79 G C -0.489 174.378 174.900 -0.055 0.000 1.322 79 G CA -0.118 44.932 45.100 -0.084 0.000 0.898 79 G HN 0.485 nan 8.290 nan 0.000 0.573 80 E N 1.431 121.604 120.200 -0.044 0.000 2.529 80 E HA 0.348 4.699 4.350 0.001 0.000 0.259 80 E C 1.361 177.954 176.600 -0.012 0.000 0.966 80 E CA 1.572 57.957 56.400 -0.025 0.000 0.937 80 E CB 0.018 29.704 29.700 -0.023 0.000 0.923 80 E HN 2.296 nan 8.360 nan 0.000 0.468 81 G N 2.061 110.863 108.800 0.004 0.000 2.147 81 G HA2 -0.274 3.686 3.960 0.001 0.000 0.244 81 G HA3 -0.274 3.686 3.960 0.001 0.000 0.244 81 G C 0.336 175.259 174.900 0.039 0.000 1.005 81 G CA 0.174 45.285 45.100 0.019 0.000 0.713 81 G HN 0.742 nan 8.290 nan 0.000 0.515 82 A N 0.248 123.094 122.820 0.044 0.000 2.316 82 A HA 0.648 4.968 4.320 0.001 0.000 0.311 82 A C 0.578 178.213 177.584 0.085 0.000 1.339 82 A CA 0.215 52.306 52.037 0.090 0.000 0.960 82 A CB 0.302 19.363 19.000 0.101 0.000 1.152 82 A HN 0.574 nan 8.150 nan 0.000 0.547 83 K N 2.916 123.368 120.400 0.087 0.000 2.383 83 K HA 0.324 4.645 4.320 0.001 0.000 0.286 83 K C -0.663 175.992 176.600 0.092 0.000 1.051 83 K CA -0.146 56.191 56.287 0.083 0.000 0.974 83 K CB 0.338 32.887 32.500 0.082 0.000 0.968 83 K HN 0.414 nan 8.250 nan 0.000 0.475 84 V N 7.037 127.005 119.914 0.088 0.000 2.385 84 V HA 0.270 4.391 4.120 0.001 0.000 0.269 84 V C 0.283 176.453 176.094 0.127 0.000 1.043 84 V CA -0.504 61.851 62.300 0.091 0.000 0.906 84 V CB 0.598 32.460 31.823 0.065 0.000 0.995 84 V HN 0.669 nan 8.190 nan 0.000 0.467 85 I N 5.243 125.897 120.570 0.140 0.000 2.404 85 I HA 0.374 4.545 4.170 0.001 0.000 0.293 85 I C -0.943 175.318 176.117 0.241 0.000 0.992 85 I CA -0.775 60.646 61.300 0.202 0.000 1.149 85 I CB 1.676 39.768 38.000 0.154 0.000 1.315 85 I HN 0.591 nan 8.210 nan 0.000 0.446 86 Y N 7.277 127.647 120.300 0.116 0.000 2.331 86 Y HA 0.501 5.052 4.550 0.001 0.000 0.338 86 Y C -0.874 175.091 175.900 0.107 0.000 0.976 86 Y CA -1.237 56.911 58.100 0.080 0.000 1.137 86 Y CB 1.061 39.551 38.460 0.050 0.000 1.172 86 Y HN 0.371 nan 8.280 nan 0.000 0.478 87 L N 6.137 127.200 121.223 -0.266 0.000 2.418 87 L HA 0.361 4.702 4.340 0.001 0.000 0.274 87 L C 0.052 176.475 176.870 -0.745 0.000 1.135 87 L CA 0.453 55.091 54.840 -0.336 0.000 0.870 87 L CB 0.413 42.389 42.059 -0.138 0.000 1.154 87 L HN 0.733 nan 8.230 nan 0.000 0.462 88 S N 4.108 119.517 115.700 -0.485 0.000 2.543 88 S HA 0.481 4.951 4.470 0.001 0.000 0.273 88 S C -2.307 172.166 174.600 -0.213 0.000 1.152 88 S CA -1.036 56.894 58.200 -0.450 0.000 0.910 88 S CB 2.055 64.906 63.200 -0.581 0.000 1.105 88 S HN 0.335 nan 8.310 nan 0.000 0.465 89 P HA -0.054 nan 4.420 nan 0.000 0.228 89 P C 0.486 177.720 177.300 -0.111 0.000 1.151 89 P CA 1.020 64.037 63.100 -0.138 0.000 0.770 89 P CB 0.032 31.667 31.700 -0.108 0.000 0.786 90 Q N -0.196 119.550 119.800 -0.090 0.000 2.320 90 Q HA 0.252 4.593 4.340 0.001 0.000 0.201 90 Q C 1.242 177.187 176.000 -0.092 0.000 0.910 90 Q CA 0.039 55.802 55.803 -0.068 0.000 0.946 90 Q CB -0.170 28.556 28.738 -0.021 0.000 1.062 90 Q HN 0.209 nan 8.270 nan 0.000 0.503 91 G N -0.039 108.687 108.800 -0.123 0.000 2.537 91 G HA2 0.264 4.224 3.960 0.001 0.000 0.297 91 G HA3 0.264 4.224 3.960 0.001 0.000 0.297 91 G C -0.792 173.968 174.900 -0.234 0.000 1.310 91 G CA -0.866 44.132 45.100 -0.170 0.000 1.027 91 G HN 0.201 nan 8.290 nan 0.000 0.505 92 R N 0.271 120.516 120.500 -0.425 0.000 2.538 92 R HA 0.033 4.374 4.340 0.001 0.000 0.282 92 R C 0.211 176.352 176.300 -0.265 0.000 1.009 92 R CA 0.019 55.825 56.100 -0.491 0.000 1.063 92 R CB 0.214 29.928 30.300 -0.976 0.000 0.945 92 R HN 0.396 nan 8.270 nan 0.000 0.414 93 K N 5.399 125.719 120.400 -0.134 0.000 2.402 93 K HA 0.025 4.346 4.320 0.001 0.000 0.285 93 K C 0.113 176.782 176.600 0.114 0.000 1.054 93 K CA -0.187 56.089 56.287 -0.019 0.000 1.001 93 K CB 0.441 32.919 32.500 -0.037 0.000 0.946 93 K HN 0.570 nan 8.250 nan 0.000 0.473 94 L N 4.933 126.298 121.223 0.236 0.000 2.490 94 L HA -0.024 4.317 4.340 0.001 0.000 0.274 94 L C -0.294 176.678 176.870 0.171 0.000 1.201 94 L CA 0.763 55.789 54.840 0.309 0.000 0.869 94 L CB 0.273 42.442 42.059 0.184 0.000 1.123 94 L HN 0.919 nan 8.230 nan 0.000 0.484 95 D N 1.760 122.257 120.400 0.162 0.000 2.643 95 D HA 0.090 4.731 4.640 0.001 0.000 0.283 95 D C 0.051 176.403 176.300 0.086 0.000 1.242 95 D CA -0.639 53.423 54.000 0.102 0.000 0.863 95 D CB 0.955 41.807 40.800 0.087 0.000 1.382 95 D HN 0.239 nan 8.370 nan 0.000 0.444 96 Q N 0.216 120.066 119.800 0.084 0.000 2.135 96 Q HA -0.054 4.287 4.340 0.001 0.000 0.204 96 Q C 1.920 177.960 176.000 0.067 0.000 0.981 96 Q CA 2.785 58.648 55.803 0.100 0.000 0.856 96 Q CB -0.720 28.098 28.738 0.134 0.000 0.902 96 Q HN 0.607 nan 8.270 nan 0.000 0.425 97 A N -0.602 122.259 122.820 0.068 0.000 1.877 97 A HA -0.069 4.252 4.320 0.001 0.000 0.216 97 A C 2.289 179.891 177.584 0.030 0.000 1.186 97 A CA 1.680 53.746 52.037 0.049 0.000 0.620 97 A CB -1.343 17.693 19.000 0.059 0.000 0.822 97 A HN 0.523 nan 8.150 nan 0.000 0.443 98 G N -0.670 108.194 108.800 0.106 0.000 2.432 98 G HA2 -0.073 3.887 3.960 0.001 0.000 0.219 98 G HA3 -0.073 3.887 3.960 0.001 0.000 0.219 98 G C 1.451 176.278 174.900 -0.121 0.000 1.135 98 G CA 1.142 46.359 45.100 0.194 0.000 0.767 98 G HN 0.323 nan 8.290 nan 0.000 0.550 99 V N 1.035 120.844 119.914 -0.176 0.000 2.392 99 V HA -0.209 3.911 4.120 0.001 0.000 0.249 99 V C 3.071 178.823 176.094 -0.570 0.000 1.059 99 V CA 2.152 64.251 62.300 -0.335 0.000 1.051 99 V CB -0.580 31.139 31.823 -0.174 0.000 0.658 99 V HN 0.362 nan 8.190 nan 0.000 0.455 100 S N -0.380 114.983 115.700 -0.561 0.000 2.354 100 S HA -0.250 4.221 4.470 0.001 0.000 0.219 100 S C 1.926 176.317 174.600 -0.349 0.000 1.035 100 S CA 1.913 59.742 58.200 -0.618 0.000 1.037 100 S CB -0.335 62.715 63.200 -0.251 0.000 0.956 100 S HN 0.718 nan 8.310 nan 0.000 0.428 101 E N 0.864 120.961 120.200 -0.172 0.000 2.065 101 E HA -0.204 4.147 4.350 0.001 0.000 0.201 101 E C 2.129 178.647 176.600 -0.137 0.000 1.016 101 E CA 1.384 57.738 56.400 -0.077 0.000 0.818 101 E CB -0.447 29.288 29.700 0.059 0.000 0.749 101 E HN 0.391 nan 8.360 nan 0.000 0.453 102 L N 0.555 121.628 121.223 -0.251 0.000 2.046 102 L HA -0.180 4.161 4.340 0.001 0.000 0.208 102 L C 2.539 179.270 176.870 -0.231 0.000 1.077 102 L CA 1.028 55.695 54.840 -0.288 0.000 0.747 102 L CB -0.475 41.289 42.059 -0.492 0.000 0.896 102 L HN 0.144 nan 8.230 nan 0.000 0.432 103 A N -1.159 121.479 122.820 -0.303 0.000 2.186 103 A HA -0.183 4.138 4.320 0.001 0.000 0.219 103 A C 2.282 179.801 177.584 -0.108 0.000 1.159 103 A CA 1.949 53.848 52.037 -0.229 0.000 0.680 103 A CB -0.756 17.990 19.000 -0.422 0.000 0.787 103 A HN 0.368 nan 8.150 nan 0.000 0.467 104 T N 0.723 115.213 114.554 -0.107 0.000 3.072 104 T HA -0.003 4.348 4.350 0.001 0.000 0.266 104 T C 0.682 175.373 174.700 -0.015 0.000 1.127 104 T CA 0.184 62.258 62.100 -0.043 0.000 1.107 104 T CB -0.372 68.471 68.868 -0.042 0.000 0.910 104 T HN 0.490 nan 8.240 nan 0.000 0.513 105 N N 1.327 120.015 118.700 -0.020 0.000 2.524 105 N HA 0.196 4.937 4.740 0.001 0.000 0.283 105 N C 0.711 176.240 175.510 0.032 0.000 1.142 105 N CA -0.121 52.936 53.050 0.011 0.000 0.984 105 N CB 1.372 39.865 38.487 0.010 0.000 1.155 105 N HN 0.329 nan 8.380 nan 0.000 0.467 106 Q N 0.684 120.517 119.800 0.055 0.000 2.391 106 Q HA 0.134 4.475 4.340 0.001 0.000 0.211 106 Q C -0.319 175.764 176.000 0.138 0.000 0.908 106 Q CA 0.825 56.675 55.803 0.078 0.000 0.920 106 Q CB 0.557 29.333 28.738 0.064 0.000 1.056 106 Q HN 0.360 nan 8.270 nan 0.000 0.523 107 K N 0.830 121.320 120.400 0.149 0.000 2.471 107 K HA 0.544 4.864 4.320 0.001 0.000 0.252 107 K C -1.439 175.292 176.600 0.218 0.000 0.938 107 K CA -0.190 56.259 56.287 0.271 0.000 0.796 107 K CB 2.102 34.752 32.500 0.250 0.000 1.161 107 K HN -0.091 nan 8.250 nan 0.000 0.425 108 L N 3.871 125.231 121.223 0.228 0.000 2.388 108 L HA 0.603 4.944 4.340 0.001 0.000 0.264 108 L C -0.879 176.060 176.870 0.114 0.000 0.998 108 L CA -0.982 53.928 54.840 0.117 0.000 0.817 108 L CB 2.021 44.087 42.059 0.012 0.000 1.338 108 L HN 0.513 nan 8.230 nan 0.000 0.414 109 I N 3.386 124.020 120.570 0.106 0.000 2.410 109 I HA 0.379 4.550 4.170 0.001 0.000 0.286 109 I C -0.769 175.383 176.117 0.058 0.000 1.009 109 I CA -0.337 61.013 61.300 0.085 0.000 1.111 109 I CB 1.727 39.792 38.000 0.109 0.000 1.262 109 I HN 0.318 nan 8.210 nan 0.000 0.443 110 L N 7.093 128.341 121.223 0.042 0.000 2.282 110 L HA 0.539 4.879 4.340 0.001 0.000 0.288 110 L C -0.542 176.389 176.870 0.102 0.000 1.033 110 L CA -0.959 53.918 54.840 0.062 0.000 0.807 110 L CB 1.611 43.685 42.059 0.025 0.000 1.209 110 L HN 0.241 nan 8.230 nan 0.000 0.423 111 V N 1.935 121.940 119.914 0.152 0.000 2.370 111 V HA 0.244 4.365 4.120 0.001 0.000 0.279 111 V C -0.096 176.156 176.094 0.264 0.000 1.029 111 V CA -0.515 61.899 62.300 0.191 0.000 0.870 111 V CB 1.413 33.344 31.823 0.180 0.000 0.984 111 V HN 0.825 nan 8.190 nan 0.000 0.451 112 C N 4.901 124.314 119.300 0.188 0.000 2.239 112 C HA 0.711 5.172 4.460 0.001 0.000 0.325 112 C C 1.163 176.261 174.990 0.180 0.000 1.231 112 C CA -0.783 58.335 59.018 0.166 0.000 1.652 112 C CB -0.050 27.762 27.740 0.121 0.000 2.284 112 C HN 1.049 nan 8.230 nan 0.000 0.499 113 G N 2.808 111.761 108.800 0.255 0.000 2.537 113 G HA2 0.656 4.617 3.960 0.001 0.000 0.273 113 G HA3 0.656 4.617 3.960 0.001 0.000 0.273 113 G C -0.480 174.460 174.900 0.067 0.000 1.189 113 G CA -0.117 45.112 45.100 0.215 0.000 0.881 113 G HN 0.604 nan 8.290 nan 0.000 0.535 114 R N -1.262 119.217 120.500 -0.035 0.000 2.855 114 R HA 0.612 4.952 4.340 0.001 0.000 0.266 114 R C -0.368 175.771 176.300 -0.269 0.000 1.034 114 R CA -1.013 54.914 56.100 -0.288 0.000 0.944 114 R CB 0.433 30.366 30.300 -0.612 0.000 1.219 114 R HN 0.759 nan 8.270 nan 0.000 0.474 115 Y N -0.755 119.596 120.300 0.085 0.000 2.916 115 Y HA -0.353 4.198 4.550 0.001 0.000 0.465 115 Y C 1.051 176.986 175.900 0.058 0.000 1.210 115 Y CA 0.906 59.042 58.100 0.059 0.000 2.458 115 Y CB -0.773 37.709 38.460 0.037 0.000 1.246 115 Y HN 0.493 nan 8.280 nan 0.000 0.635 116 E N 2.352 122.720 120.200 0.279 0.000 2.444 116 E HA 0.380 4.731 4.350 0.001 0.000 0.191 116 E C 0.854 177.546 176.600 0.154 0.000 1.041 116 E CA 0.971 57.468 56.400 0.161 0.000 0.883 116 E CB 0.515 30.283 29.700 0.113 0.000 1.024 116 E HN 0.761 nan 8.360 nan 0.000 0.470 117 G N 1.458 110.374 108.800 0.193 0.000 2.297 117 G HA2 -0.089 3.872 3.960 0.001 0.000 0.209 117 G HA3 -0.089 3.872 3.960 0.001 0.000 0.209 117 G C -0.892 174.088 174.900 0.133 0.000 1.267 117 G CA -0.413 44.802 45.100 0.192 0.000 1.127 117 G HN 0.190 nan 8.290 nan 0.000 0.498 118 I N -2.116 118.488 120.570 0.057 0.000 2.892 118 I HA 0.676 4.846 4.170 0.001 0.000 0.306 118 I C -0.557 175.521 176.117 -0.064 0.000 1.078 118 I CA -0.985 60.273 61.300 -0.069 0.000 1.032 118 I CB 2.366 40.183 38.000 -0.305 0.000 1.229 118 I HN 0.572 nan 8.210 nan 0.000 0.435 119 D N 3.582 123.943 120.400 -0.066 0.000 2.472 119 D HA -0.089 4.552 4.640 0.001 0.000 0.248 119 D C 0.952 177.225 176.300 -0.046 0.000 1.174 119 D CA 0.545 54.523 54.000 -0.036 0.000 0.883 119 D CB 1.228 42.011 40.800 -0.028 0.000 1.149 119 D HN 0.787 nan 8.370 nan 0.000 0.488 120 E N 4.035 124.228 120.200 -0.011 0.000 2.136 120 E HA -0.286 4.065 4.350 0.001 0.000 0.208 120 E C 1.698 178.285 176.600 -0.022 0.000 1.035 120 E CA 1.860 58.254 56.400 -0.010 0.000 0.838 120 E CB 0.130 29.837 29.700 0.011 0.000 0.748 120 E HN 0.482 nan 8.360 nan 0.000 0.459 121 R N -0.693 119.799 120.500 -0.015 0.000 2.120 121 R HA -0.046 4.294 4.340 0.001 0.000 0.234 121 R C 2.425 178.704 176.300 -0.036 0.000 1.123 121 R CA 1.127 57.217 56.100 -0.017 0.000 0.975 121 R CB -0.519 29.778 30.300 -0.005 0.000 0.866 121 R HN 0.098 nan 8.270 nan 0.000 0.446 122 V N 0.691 120.568 119.914 -0.063 0.000 2.427 122 V HA -0.192 3.929 4.120 0.001 0.000 0.248 122 V C 2.077 178.107 176.094 -0.108 0.000 1.051 122 V CA 1.604 63.846 62.300 -0.098 0.000 1.048 122 V CB -0.376 31.360 31.823 -0.145 0.000 0.666 122 V HN 0.250 nan 8.190 nan 0.000 0.456 123 I N -0.347 120.155 120.570 -0.112 0.000 2.252 123 I HA -0.270 3.901 4.170 0.001 0.000 0.245 123 I C 2.569 178.667 176.117 -0.032 0.000 1.102 123 I CA 1.472 62.717 61.300 -0.092 0.000 1.385 123 I CB -0.218 37.745 38.000 -0.061 0.000 1.064 123 I HN 0.326 nan 8.210 nan 0.000 0.414 124 Q N -0.763 119.023 119.800 -0.023 0.000 2.369 124 Q HA -0.122 4.218 4.340 0.001 0.000 0.206 124 Q C 1.901 177.897 176.000 -0.006 0.000 0.963 124 Q CA 1.375 57.172 55.803 -0.009 0.000 0.894 124 Q CB 0.085 28.819 28.738 -0.007 0.000 0.965 124 Q HN 0.370 nan 8.270 nan 0.000 0.475 125 T N -0.541 114.006 114.554 -0.012 0.000 3.038 125 T HA 0.027 4.378 4.350 0.001 0.000 0.244 125 T C 1.104 175.806 174.700 0.003 0.000 1.016 125 T CA 0.374 62.473 62.100 -0.002 0.000 1.098 125 T CB 0.365 69.231 68.868 -0.003 0.000 0.954 125 T HN 0.082 nan 8.240 nan 0.000 0.469 126 E N 0.334 120.524 120.200 -0.016 0.000 2.447 126 E HA 0.236 4.587 4.350 0.001 0.000 0.204 126 E C 0.078 176.677 176.600 -0.002 0.000 0.977 126 E CA 0.195 56.586 56.400 -0.015 0.000 0.950 126 E CB 0.925 30.584 29.700 -0.069 0.000 0.975 126 E HN 0.380 nan 8.360 nan 0.000 0.496 127 I N 1.605 122.179 120.570 0.007 0.000 2.474 127 I HA 0.184 4.354 4.170 0.001 0.000 0.294 127 I C 0.739 176.890 176.117 0.057 0.000 1.005 127 I CA -0.380 60.947 61.300 0.044 0.000 1.113 127 I CB 1.767 39.807 38.000 0.068 0.000 1.289 127 I HN -0.215 nan 8.210 nan 0.000 0.436 128 D N 3.213 123.661 120.400 0.080 0.000 2.262 128 D HA 0.038 4.679 4.640 0.001 0.000 0.212 128 D C 0.214 176.565 176.300 0.085 0.000 0.964 128 D CA 0.937 54.981 54.000 0.074 0.000 0.875 128 D CB 0.960 41.808 40.800 0.080 0.000 0.996 128 D HN 0.684 nan 8.370 nan 0.000 0.497 129 E N 0.367 120.646 120.200 0.132 0.000 2.372 129 E HA 0.484 4.835 4.350 0.001 0.000 0.279 129 E C -1.197 175.501 176.600 0.163 0.000 0.946 129 E CA -0.708 55.762 56.400 0.118 0.000 0.769 129 E CB 1.826 31.613 29.700 0.146 0.000 1.230 129 E HN -0.173 nan 8.360 nan 0.000 0.442 130 E N 1.236 121.444 120.200 0.013 0.000 2.191 130 E HA 0.429 4.780 4.350 0.001 0.000 0.278 130 E C -1.461 175.066 176.600 -0.122 0.000 0.972 130 E CA -0.619 55.797 56.400 0.025 0.000 0.804 130 E CB 1.380 31.083 29.700 0.006 0.000 1.110 130 E HN 0.340 nan 8.360 nan 0.000 0.394 131 W N 1.223 122.465 121.300 -0.096 0.000 2.883 131 W HA 0.346 5.007 4.660 0.001 0.000 0.335 131 W C -0.259 176.177 176.519 -0.138 0.000 1.083 131 W CA -0.553 56.734 57.345 -0.097 0.000 1.233 131 W CB 2.187 31.605 29.460 -0.070 0.000 1.412 131 W HN 0.303 nan 8.180 nan 0.000 0.490 132 S N 3.228 118.993 115.700 0.108 0.000 2.537 132 S HA 0.417 4.888 4.470 0.001 0.000 0.301 132 S C 0.576 175.183 174.600 0.012 0.000 1.092 132 S CA -0.752 57.438 58.200 -0.017 0.000 1.048 132 S CB 0.687 63.821 63.200 -0.111 0.000 1.053 132 S HN 0.556 nan 8.310 nan 0.000 0.501 133 I N 1.528 122.066 120.570 -0.054 0.000 3.428 133 I HA 0.558 4.729 4.170 0.001 0.000 0.286 133 I C 0.815 176.843 176.117 -0.149 0.000 1.287 133 I CA 0.047 61.334 61.300 -0.020 0.000 1.396 133 I CB -0.455 37.581 38.000 0.060 0.000 1.062 133 I HN 0.691 nan 8.210 nan 0.000 0.471 134 G N 0.531 109.061 108.800 -0.450 0.000 2.358 134 G HA2 0.017 3.978 3.960 0.001 0.000 0.301 134 G HA3 0.017 3.978 3.960 0.001 0.000 0.301 134 G C -1.593 172.757 174.900 -0.917 0.000 1.539 134 G CA -0.744 43.975 45.100 -0.634 0.000 0.893 134 G HN 0.009 nan 8.290 nan 0.000 0.636 135 D N 1.170 121.305 120.400 -0.441 0.000 2.745 135 D HA 0.378 5.018 4.640 0.001 0.000 0.229 135 D C -0.089 176.133 176.300 -0.130 0.000 1.088 135 D CA 1.099 54.955 54.000 -0.240 0.000 1.054 135 D CB -0.721 40.037 40.800 -0.070 0.000 1.132 135 D HN 0.464 nan 8.370 nan 0.000 0.464 136 Y N -3.228 117.070 120.300 -0.002 0.000 2.656 136 Y HA 0.575 5.126 4.550 0.001 0.000 0.334 136 Y C -1.175 174.723 175.900 -0.003 0.000 1.179 136 Y CA -1.622 56.476 58.100 -0.002 0.000 1.050 136 Y CB 0.648 39.107 38.460 -0.003 0.000 1.308 136 Y HN -0.242 nan 8.280 nan 0.000 0.456 137 V N 3.563 123.616 119.914 0.231 0.000 2.495 137 V HA 0.532 4.652 4.120 0.001 0.000 0.298 137 V C -0.220 175.965 176.094 0.151 0.000 1.031 137 V CA -0.753 61.629 62.300 0.137 0.000 0.871 137 V CB 1.321 33.187 31.823 0.071 0.000 0.988 137 V HN 0.702 nan 8.190 nan 0.000 0.432 138 L N 3.108 124.404 121.223 0.121 0.000 2.332 138 L HA 0.520 4.861 4.340 0.001 0.000 0.269 138 L C 1.218 178.120 176.870 0.053 0.000 1.016 138 L CA -0.450 54.445 54.840 0.091 0.000 0.809 138 L CB 1.948 44.064 42.059 0.096 0.000 1.280 138 L HN 0.745 nan 8.230 nan 0.000 0.447 139 S N -1.237 114.483 115.700 0.034 0.000 2.593 139 S HA 0.281 4.751 4.470 0.001 0.000 0.217 139 S C 0.448 175.057 174.600 0.014 0.000 0.966 139 S CA 0.049 58.263 58.200 0.023 0.000 0.914 139 S CB -0.005 63.201 63.200 0.009 0.000 0.776 139 S HN 0.865 nan 8.310 nan 0.000 0.523 140 G N -1.025 107.790 108.800 0.026 0.000 2.698 140 G HA2 0.523 4.483 3.960 0.001 0.000 0.293 140 G HA3 0.523 4.483 3.960 0.001 0.000 0.293 140 G C 0.257 175.184 174.900 0.045 0.000 1.437 140 G CA -0.251 44.873 45.100 0.039 0.000 0.852 140 G HN 0.213 nan 8.290 nan 0.000 0.499 141 G N -0.608 108.227 108.800 0.059 0.000 2.985 141 G HA2 0.199 4.160 3.960 0.001 0.000 0.209 141 G HA3 0.199 4.160 3.960 0.001 0.000 0.209 141 G C 1.012 175.949 174.900 0.061 0.000 1.165 141 G CA 0.701 45.827 45.100 0.044 0.000 0.776 141 G HN 0.540 nan 8.290 nan 0.000 0.541 142 E N 0.770 121.020 120.200 0.083 0.000 2.017 142 E HA -0.071 4.280 4.350 0.001 0.000 0.193 142 E C 2.504 179.144 176.600 0.066 0.000 0.997 142 E CA 0.646 57.101 56.400 0.091 0.000 0.804 142 E CB -0.376 29.391 29.700 0.112 0.000 0.757 142 E HN 0.378 nan 8.360 nan 0.000 0.448 143 L N 0.354 121.607 121.223 0.050 0.000 2.012 143 L HA -0.147 4.194 4.340 0.001 0.000 0.210 143 L C -0.629 176.269 176.870 0.047 0.000 1.073 143 L CA 1.344 56.210 54.840 0.043 0.000 0.748 143 L CB -1.416 40.664 42.059 0.035 0.000 0.891 143 L HN 0.171 nan 8.230 nan 0.000 0.431 144 P HA -0.171 nan 4.420 nan 0.000 0.215 144 P C 1.534 178.845 177.300 0.017 0.000 1.153 144 P CA 1.826 64.947 63.100 0.036 0.000 0.853 144 P CB -0.010 31.699 31.700 0.015 0.000 0.788 145 A N -0.719 122.114 122.820 0.022 0.000 1.865 145 A HA -0.232 4.089 4.320 0.001 0.000 0.217 145 A C 2.207 179.796 177.584 0.007 0.000 1.191 145 A CA 2.194 54.239 52.037 0.013 0.000 0.623 145 A CB -1.558 17.468 19.000 0.043 0.000 0.826 145 A HN 0.096 nan 8.150 nan 0.000 0.444 146 M N -0.969 118.650 119.600 0.031 0.000 2.159 146 M HA -0.134 4.347 4.480 0.001 0.000 0.263 146 M C 2.232 178.541 176.300 0.015 0.000 1.063 146 M CA 1.925 57.244 55.300 0.031 0.000 1.110 146 M CB -0.806 31.827 32.600 0.055 0.000 1.374 146 M HN 0.436 nan 8.290 nan 0.000 0.411 147 T N 1.289 115.854 114.554 0.018 0.000 2.746 147 T HA -0.138 4.213 4.350 0.001 0.000 0.267 147 T C 1.764 176.459 174.700 -0.009 0.000 1.039 147 T CA 1.123 63.233 62.100 0.017 0.000 1.142 147 T CB -0.251 68.639 68.868 0.037 0.000 0.866 147 T HN 0.343 nan 8.240 nan 0.000 0.444 148 L N 0.250 121.452 121.223 -0.035 0.000 2.056 148 L HA 0.031 4.371 4.340 0.001 0.000 0.207 148 L C 2.208 179.027 176.870 -0.086 0.000 1.078 148 L CA 1.306 56.090 54.840 -0.094 0.000 0.749 148 L CB -0.225 41.752 42.059 -0.137 0.000 0.901 148 L HN 0.256 nan 8.230 nan 0.000 0.433 149 I N -0.377 120.157 120.570 -0.060 0.000 2.315 149 I HA -0.281 3.890 4.170 0.001 0.000 0.248 149 I C 2.231 178.333 176.117 -0.025 0.000 1.117 149 I CA 1.363 62.631 61.300 -0.054 0.000 1.404 149 I CB -0.452 37.517 38.000 -0.052 0.000 1.071 149 I HN 0.413 nan 8.210 nan 0.000 0.419 150 D N 0.693 121.089 120.400 -0.007 0.000 2.103 150 D HA -0.159 4.482 4.640 0.001 0.000 0.199 150 D C 2.270 178.590 176.300 0.033 0.000 0.978 150 D CA 1.867 55.875 54.000 0.014 0.000 0.829 150 D CB 0.151 40.963 40.800 0.020 0.000 0.981 150 D HN 0.345 nan 8.370 nan 0.000 0.464 151 S N -0.260 115.458 115.700 0.031 0.000 2.402 151 S HA -0.081 4.390 4.470 0.001 0.000 0.229 151 S C 2.295 176.978 174.600 0.138 0.000 1.021 151 S CA 0.873 59.117 58.200 0.074 0.000 0.974 151 S CB -0.436 62.794 63.200 0.050 0.000 0.800 151 S HN 0.124 nan 8.310 nan 0.000 0.484 152 V N 2.816 122.757 119.914 0.046 0.000 2.488 152 V HA -0.094 4.026 4.120 0.001 0.000 0.246 152 V C 3.092 179.267 176.094 0.135 0.000 1.046 152 V CA 1.693 64.013 62.300 0.033 0.000 1.053 152 V CB -0.767 30.991 31.823 -0.109 0.000 0.679 152 V HN 0.806 nan 8.190 nan 0.000 0.458 153 S N 0.676 116.424 115.700 0.080 0.000 2.399 153 S HA -0.249 4.221 4.470 0.001 0.000 0.231 153 S C 1.985 176.646 174.600 0.101 0.000 1.022 153 S CA 1.259 59.502 58.200 0.071 0.000 0.983 153 S CB -0.593 62.622 63.200 0.026 0.000 0.803 153 S HN 0.593 nan 8.310 nan 0.000 0.480 154 R N -0.343 120.230 120.500 0.121 0.000 2.249 154 R HA 0.018 4.359 4.340 0.001 0.000 0.230 154 R C 1.085 177.376 176.300 -0.014 0.000 1.121 154 R CA 1.408 57.531 56.100 0.037 0.000 0.997 154 R CB -0.439 29.866 30.300 0.008 0.000 0.867 154 R HN 0.502 nan 8.270 nan 0.000 0.465 155 F N 0.326 120.267 119.950 -0.016 0.000 2.754 155 F HA 0.181 4.709 4.527 0.001 0.000 0.297 155 F C 0.983 176.779 175.800 -0.007 0.000 1.122 155 F CA -0.157 57.837 58.000 -0.011 0.000 1.400 155 F CB 0.217 39.209 39.000 -0.014 0.000 1.117 155 F HN -0.165 nan 8.300 nan 0.000 0.587 156 I N 2.028 122.683 120.570 0.143 0.000 2.496 156 I HA 0.039 4.210 4.170 0.001 0.000 0.285 156 I C -1.257 174.888 176.117 0.046 0.000 1.080 156 I CA -1.545 59.807 61.300 0.085 0.000 1.404 156 I CB 0.588 38.626 38.000 0.063 0.000 1.403 156 I HN -0.135 nan 8.210 nan 0.000 0.539 157 P HA -0.169 nan 4.420 nan 0.000 0.216 157 P C 1.420 178.724 177.300 0.007 0.000 1.157 157 P CA 1.236 64.346 63.100 0.017 0.000 0.880 157 P CB 0.175 31.887 31.700 0.021 0.000 0.791 158 G N -1.253 107.553 108.800 0.010 0.000 2.848 158 G HA2 -0.061 3.900 3.960 0.001 0.000 0.208 158 G HA3 -0.061 3.900 3.960 0.001 0.000 0.208 158 G C 1.359 176.258 174.900 -0.002 0.000 1.152 158 G CA 0.101 45.203 45.100 0.003 0.000 0.789 158 G HN 0.145 nan 8.290 nan 0.000 0.531 159 V N 0.704 120.618 119.914 -0.001 0.000 2.270 159 V HA 0.044 4.164 4.120 0.001 0.000 0.245 159 V C 1.411 177.496 176.094 -0.015 0.000 1.043 159 V CA 0.964 63.261 62.300 -0.004 0.000 1.014 159 V CB -0.491 31.335 31.823 0.005 0.000 0.645 159 V HN 0.202 nan 8.190 nan 0.000 0.447 160 L N 0.442 121.648 121.223 -0.027 0.000 2.289 160 L HA 0.612 4.953 4.340 0.001 0.000 0.285 160 L C 0.760 177.612 176.870 -0.030 0.000 1.049 160 L CA -0.165 54.654 54.840 -0.035 0.000 0.804 160 L CB 0.970 42.994 42.059 -0.059 0.000 1.195 160 L HN 0.258 nan 8.230 nan 0.000 0.428 174 G N 0.675 109.488 108.800 0.022 0.000 2.417 174 G HA2 -0.303 3.658 3.960 0.001 0.000 0.233 174 G HA3 -0.303 3.658 3.960 0.001 0.000 0.233 174 G C 0.111 175.012 174.900 0.003 0.000 1.103 174 G CA 0.319 45.427 45.100 0.013 0.000 0.647 174 G HN 0.338 nan 8.290 nan 0.000 0.512 175 L N 1.277 122.497 121.223 -0.006 0.000 2.352 175 L HA 0.657 4.998 4.340 0.001 0.000 0.269 175 L C 1.011 177.868 176.870 -0.021 0.000 1.034 175 L CA -1.191 53.635 54.840 -0.023 0.000 0.806 175 L CB 1.271 43.304 42.059 -0.042 0.000 1.244 175 L HN 0.083 nan 8.230 nan 0.000 0.447 176 L N 0.723 121.922 121.223 -0.039 0.000 2.417 176 L HA 0.149 4.490 4.340 0.001 0.000 0.268 176 L C 0.252 177.094 176.870 -0.046 0.000 1.158 176 L CA -0.294 54.524 54.840 -0.037 0.000 0.819 176 L CB 0.492 42.519 42.059 -0.053 0.000 1.112 176 L HN 0.570 nan 8.230 nan 0.000 0.458 177 D N 0.773 121.161 120.400 -0.020 0.000 2.361 177 D HA 0.088 4.729 4.640 0.001 0.000 0.239 177 D C -0.253 175.983 176.300 -0.108 0.000 1.200 177 D CA -0.460 53.530 54.000 -0.017 0.000 0.915 177 D CB 1.013 41.856 40.800 0.071 0.000 1.170 177 D HN 0.607 nan 8.370 nan 0.000 0.444 178 C N 0.696 119.906 119.300 -0.149 0.000 2.403 178 C HA 0.725 5.186 4.460 0.001 0.000 0.361 178 C C -2.215 172.538 174.990 -0.396 0.000 1.274 178 C CA -1.573 57.304 59.018 -0.234 0.000 2.433 178 C CB 0.185 27.811 27.740 -0.192 0.000 2.323 178 C HN 0.433 nan 8.230 nan 0.000 0.614 179 P HA 0.291 nan 4.420 nan 0.000 0.272 179 P C -0.550 176.563 177.300 -0.310 0.000 1.240 179 P CA 0.426 63.372 63.100 -0.258 0.000 0.791 179 P CB 0.279 31.995 31.700 0.026 0.000 0.978 180 H N -0.314 118.722 119.070 -0.057 0.000 2.747 180 H HA 0.498 5.055 4.556 0.002 0.000 0.371 180 H C -0.766 174.415 175.328 -0.244 0.000 1.161 180 H CA -0.016 56.041 56.048 0.016 0.000 1.167 180 H CB 1.201 30.968 29.762 0.008 0.000 1.732 180 H HN 0.402 nan 8.280 nan 0.000 0.544 181 Y N -0.584 119.828 120.300 0.186 0.000 2.534 181 Y HA 0.388 4.939 4.550 0.001 0.000 0.345 181 Y C 0.139 176.075 175.900 0.059 0.000 1.031 181 Y CA -0.707 57.448 58.100 0.092 0.000 1.022 181 Y CB 2.552 41.035 38.460 0.038 0.000 1.292 181 Y HN 0.533 nan 8.280 nan 0.000 0.459 182 T N 4.133 118.792 114.554 0.174 0.000 3.348 182 T HA 0.408 4.759 4.350 0.001 0.000 0.328 182 T C -1.281 173.462 174.700 0.071 0.000 0.913 182 T CA -0.635 61.524 62.100 0.098 0.000 1.043 182 T CB -0.091 68.814 68.868 0.061 0.000 1.021 182 T HN 0.718 nan 8.240 nan 0.000 0.461 183 R N 3.057 123.591 120.500 0.056 0.000 1.605 183 R HA -0.111 4.230 4.340 0.001 0.000 0.337 183 R C -2.427 173.899 176.300 0.043 0.000 1.332 183 R CA 0.189 56.313 56.100 0.039 0.000 1.365 183 R CB -0.633 29.682 30.300 0.026 0.000 3.716 183 R HN 0.531 nan 8.270 nan 0.000 0.418 184 P HA 0.091 nan 4.420 nan 0.000 0.279 184 P C -0.176 177.143 177.300 0.032 0.000 1.276 184 P CA -0.307 62.810 63.100 0.028 0.000 0.801 184 P CB 0.669 32.383 31.700 0.023 0.000 1.127 185 E N -0.991 119.217 120.200 0.014 0.000 2.208 185 E HA 0.031 4.382 4.350 0.001 0.000 0.193 185 E C -0.080 176.521 176.600 0.002 0.000 0.988 185 E CA 0.746 57.145 56.400 -0.002 0.000 0.828 185 E CB 0.176 29.865 29.700 -0.018 0.000 0.763 185 E HN 0.136 nan 8.360 nan 0.000 0.478 186 V N 1.732 121.653 119.914 0.012 0.000 2.483 186 V HA 0.280 4.401 4.120 0.001 0.000 0.297 186 V C -1.056 175.055 176.094 0.028 0.000 1.027 186 V CA -0.771 61.538 62.300 0.016 0.000 0.855 186 V CB 1.803 33.629 31.823 0.006 0.000 0.995 186 V HN 0.025 nan 8.190 nan 0.000 0.424 187 L N 4.187 125.436 121.223 0.042 0.000 2.372 187 L HA 0.604 4.944 4.340 0.001 0.000 0.273 187 L C 0.392 177.286 176.870 0.039 0.000 0.989 187 L CA 0.418 55.283 54.840 0.042 0.000 0.841 187 L CB 0.932 43.025 42.059 0.057 0.000 1.225 187 L HN 0.805 nan 8.230 nan 0.000 0.414 188 E N 4.052 124.268 120.200 0.028 0.000 2.389 188 E HA -0.254 4.097 4.350 0.001 0.000 0.243 188 E C 1.023 177.638 176.600 0.024 0.000 1.154 188 E CA 0.718 57.132 56.400 0.024 0.000 0.723 188 E CB -1.286 28.429 29.700 0.025 0.000 1.261 188 E HN 1.271 nan 8.360 nan 0.000 0.390 189 G N -0.440 108.373 108.800 0.021 0.000 2.189 189 G HA2 -0.360 3.600 3.960 0.001 0.000 0.267 189 G HA3 -0.360 3.600 3.960 0.001 0.000 0.267 189 G C 0.260 175.175 174.900 0.024 0.000 0.975 189 G CA 0.800 45.911 45.100 0.018 0.000 0.644 189 G HN 0.311 nan 8.290 nan 0.000 0.537 190 M N 1.256 120.878 119.600 0.037 0.000 2.149 190 M HA 0.472 4.953 4.480 0.001 0.000 0.342 190 M C -0.052 176.278 176.300 0.050 0.000 1.068 190 M CA -0.343 54.989 55.300 0.052 0.000 0.991 190 M CB 1.336 33.985 32.600 0.082 0.000 1.596 190 M HN 0.218 nan 8.290 nan 0.000 0.439 191 E N 1.789 121.999 120.200 0.017 0.000 2.283 191 E HA 0.423 4.774 4.350 0.001 0.000 0.271 191 E C -0.690 175.846 176.600 -0.106 0.000 1.031 191 E CA -0.987 55.395 56.400 -0.030 0.000 0.868 191 E CB 1.802 31.470 29.700 -0.053 0.000 1.094 191 E HN 0.362 nan 8.360 nan 0.000 0.401 192 V N 3.746 123.554 119.914 -0.177 0.000 2.540 192 V HA 0.021 4.142 4.120 0.001 0.000 0.297 192 V C -2.008 173.784 176.094 -0.503 0.000 1.024 192 V CA -1.131 60.900 62.300 -0.449 0.000 1.105 192 V CB -0.010 31.648 31.823 -0.275 0.000 0.938 192 V HN 0.579 nan 8.190 nan 0.000 0.482 193 P HA 0.019 nan 4.420 nan 0.000 0.259 193 P C -1.908 175.111 177.300 -0.468 0.000 1.163 193 P CA -0.583 62.194 63.100 -0.538 0.000 0.760 193 P CB 0.099 31.335 31.700 -0.773 0.000 0.762 194 P HA -0.202 nan 4.420 nan 0.000 0.216 194 P C 1.188 178.341 177.300 -0.246 0.000 1.150 194 P CA 1.167 64.133 63.100 -0.224 0.000 0.843 194 P CB -0.281 31.335 31.700 -0.140 0.000 0.787 195 V N -1.214 118.513 119.914 -0.311 0.000 2.453 195 V HA -0.254 3.867 4.120 0.001 0.000 0.252 195 V C 2.310 178.230 176.094 -0.290 0.000 1.068 195 V CA 1.687 63.821 62.300 -0.276 0.000 1.070 195 V CB -1.748 29.875 31.823 -0.333 0.000 0.664 195 V HN 0.100 nan 8.190 nan 0.000 0.461 196 L N -0.931 120.039 121.223 -0.422 0.000 2.201 196 L HA -0.066 4.275 4.340 0.001 0.000 0.212 196 L C 2.418 179.181 176.870 -0.178 0.000 1.105 196 L CA 1.223 55.878 54.840 -0.308 0.000 0.775 196 L CB -0.430 41.401 42.059 -0.380 0.000 0.913 196 L HN 0.308 nan 8.230 nan 0.000 0.440 197 L N -0.784 120.330 121.223 -0.181 0.000 2.270 197 L HA -0.018 4.323 4.340 0.001 0.000 0.210 197 L C 2.089 178.911 176.870 -0.081 0.000 1.104 197 L CA 0.058 54.829 54.840 -0.115 0.000 0.804 197 L CB -0.081 41.909 42.059 -0.115 0.000 0.937 197 L HN 0.349 nan 8.230 nan 0.000 0.450 198 S N -0.481 115.167 115.700 -0.086 0.000 2.700 198 S HA 0.057 4.528 4.470 0.001 0.000 0.250 198 S C 1.071 175.651 174.600 -0.034 0.000 1.355 198 S CA 0.294 58.462 58.200 -0.054 0.000 0.970 198 S CB 0.476 63.644 63.200 -0.054 0.000 0.975 198 S HN 0.219 nan 8.310 nan 0.000 0.563 199 G N -0.455 108.338 108.800 -0.012 0.000 3.443 199 G HA2 0.134 4.095 3.960 0.001 0.000 0.252 199 G HA3 0.134 4.095 3.960 0.001 0.000 0.252 199 G C 0.116 175.037 174.900 0.036 0.000 1.015 199 G CA -0.461 44.644 45.100 0.009 0.000 0.891 199 G HN 0.695 nan 8.290 nan 0.000 0.510 200 N N 1.520 120.233 118.700 0.022 0.000 2.412 200 N HA -0.048 4.693 4.740 0.001 0.000 0.279 200 N C 1.193 176.732 175.510 0.049 0.000 1.287 200 N CA 0.041 53.113 53.050 0.038 0.000 0.948 200 N CB 0.397 38.892 38.487 0.014 0.000 1.255 200 N HN 0.353 nan 8.380 nan 0.000 0.485 201 H N 3.906 122.986 119.070 0.016 0.000 2.353 201 H HA -0.118 4.439 4.556 0.002 0.000 0.298 201 H C 1.579 176.930 175.328 0.039 0.000 1.103 201 H CA 2.583 58.647 56.048 0.026 0.000 1.293 201 H CB 0.345 30.120 29.762 0.022 0.000 1.372 201 H HN 0.658 nan 8.280 nan 0.000 0.501 202 A N -0.037 122.746 122.820 -0.062 0.000 1.984 202 A HA -0.028 4.293 4.320 0.001 0.000 0.214 202 A C 2.303 179.860 177.584 -0.046 0.000 1.173 202 A CA 0.960 52.942 52.037 -0.091 0.000 0.673 202 A CB -0.378 18.633 19.000 0.018 0.000 0.830 202 A HN 0.612 nan 8.150 nan 0.000 0.453 203 E N 0.069 120.264 120.200 -0.009 0.000 2.110 203 E HA -0.172 4.179 4.350 0.001 0.000 0.193 203 E C 1.749 178.378 176.600 0.048 0.000 0.988 203 E CA 1.195 57.609 56.400 0.024 0.000 0.804 203 E CB -0.176 29.534 29.700 0.015 0.000 0.745 203 E HN 0.674 nan 8.360 nan 0.000 0.458 204 I N 0.255 120.824 120.570 -0.001 0.000 2.202 204 I HA -0.238 3.932 4.170 0.001 0.000 0.242 204 I C 2.805 178.983 176.117 0.102 0.000 1.091 204 I CA 1.036 62.356 61.300 0.034 0.000 1.368 204 I CB -0.216 37.769 38.000 -0.026 0.000 1.058 204 I HN 0.062 nan 8.210 nan 0.000 0.410 205 R N 0.949 121.419 120.500 -0.050 0.000 2.105 205 R HA -0.194 4.147 4.340 0.001 0.000 0.239 205 R C 2.494 178.811 176.300 0.029 0.000 1.135 205 R CA 1.462 57.530 56.100 -0.053 0.000 0.967 205 R CB -0.222 29.948 30.300 -0.217 0.000 0.861 205 R HN 0.189 nan 8.270 nan 0.000 0.442 206 R N -0.783 119.744 120.500 0.045 0.000 2.066 206 R HA -0.176 4.164 4.340 0.001 0.000 0.232 206 R C 1.961 178.328 176.300 0.112 0.000 1.131 206 R CA 1.770 57.907 56.100 0.061 0.000 0.955 206 R CB -0.500 29.837 30.300 0.061 0.000 0.851 206 R HN 0.401 nan 8.270 nan 0.000 0.432 207 W N 1.708 123.005 121.300 -0.004 0.000 2.358 207 W HA -0.146 4.515 4.660 0.001 0.000 0.303 207 W C 2.093 178.630 176.519 0.030 0.000 1.208 207 W CA 1.543 58.901 57.345 0.022 0.000 1.274 207 W CB -0.067 29.402 29.460 0.015 0.000 1.138 207 W HN -0.014 nan 8.180 nan 0.000 0.515 208 R N -0.253 120.374 120.500 0.211 0.000 2.080 208 R HA -0.206 4.134 4.340 0.001 0.000 0.236 208 R C 2.157 178.383 176.300 -0.123 0.000 1.137 208 R CA 1.853 57.970 56.100 0.028 0.000 0.943 208 R CB -1.304 29.107 30.300 0.184 0.000 0.846 208 R HN 0.261 nan 8.270 nan 0.000 0.431 209 L N 1.726 122.912 121.223 -0.061 0.000 2.046 209 L HA -0.167 4.174 4.340 0.001 0.000 0.208 209 L C 2.223 179.006 176.870 -0.144 0.000 1.077 209 L CA 1.871 56.663 54.840 -0.080 0.000 0.747 209 L CB -0.534 41.501 42.059 -0.040 0.000 0.896 209 L HN 0.020 nan 8.230 nan 0.000 0.432 210 K N -1.085 119.227 120.400 -0.146 0.000 2.032 210 K HA -0.216 4.105 4.320 0.001 0.000 0.209 210 K C 2.084 178.514 176.600 -0.283 0.000 1.048 210 K CA 1.720 57.913 56.287 -0.157 0.000 0.927 210 K CB -0.103 32.347 32.500 -0.083 0.000 0.712 210 K HN 0.438 nan 8.250 nan 0.000 0.441 211 Q N 0.346 119.893 119.800 -0.421 0.000 2.084 211 Q HA -0.088 4.253 4.340 0.001 0.000 0.202 211 Q C 2.273 178.032 176.000 -0.401 0.000 0.978 211 Q CA 1.358 56.885 55.803 -0.460 0.000 0.844 211 Q CB -0.360 27.921 28.738 -0.762 0.000 0.898 211 Q HN 0.259 nan 8.270 nan 0.000 0.426 212 S N 1.055 116.569 115.700 -0.310 0.000 2.370 212 S HA -0.109 4.362 4.470 0.001 0.000 0.226 212 S C 2.108 176.553 174.600 -0.259 0.000 1.033 212 S CA 0.904 58.965 58.200 -0.231 0.000 1.011 212 S CB -0.232 62.882 63.200 -0.145 0.000 0.852 212 S HN 0.244 nan 8.310 nan 0.000 0.457 213 L N 0.766 121.815 121.223 -0.290 0.000 2.027 213 L HA -0.049 4.292 4.340 0.001 0.000 0.206 213 L C 2.751 179.364 176.870 -0.427 0.000 1.074 213 L CA 1.291 55.964 54.840 -0.278 0.000 0.745 213 L CB -0.976 40.943 42.059 -0.232 0.000 0.898 213 L HN 0.415 nan 8.230 nan 0.000 0.433 214 G N -0.416 107.833 108.800 -0.918 0.000 2.418 214 G HA2 -0.217 3.743 3.960 0.001 0.000 0.217 214 G HA3 -0.217 3.743 3.960 0.001 0.000 0.217 214 G C 1.706 176.146 174.900 -0.767 0.000 1.158 214 G CA 0.417 44.433 45.100 -1.807 0.000 0.771 214 G HN 0.241 nan 8.290 nan 0.000 0.545 215 R N -0.029 120.172 120.500 -0.498 0.000 2.066 215 R HA -0.045 4.296 4.340 0.001 0.000 0.232 215 R C 2.743 178.958 176.300 -0.141 0.000 1.131 215 R CA 1.646 57.622 56.100 -0.207 0.000 0.955 215 R CB -1.227 28.980 30.300 -0.156 0.000 0.851 215 R HN 0.286 nan 8.270 nan 0.000 0.432 216 T N 0.590 115.066 114.554 -0.131 0.000 2.759 216 T HA -0.200 4.150 4.350 0.001 0.000 0.269 216 T C 1.270 175.971 174.700 0.003 0.000 1.042 216 T CA 1.470 63.533 62.100 -0.062 0.000 1.140 216 T CB -0.297 68.540 68.868 -0.052 0.000 0.864 216 T HN 0.455 nan 8.240 nan 0.000 0.455 217 W N 1.707 122.883 121.300 -0.207 0.000 2.378 217 W HA 0.064 4.724 4.660 0.000 0.000 0.313 217 W C 1.760 178.210 176.519 -0.114 0.000 1.197 217 W CA 0.516 57.768 57.345 -0.155 0.000 1.304 217 W CB -0.820 28.529 29.460 -0.185 0.000 1.148 217 W HN 0.148 nan 8.180 nan 0.000 0.494 218 L N 0.376 121.390 121.223 -0.349 0.000 2.046 218 L HA -0.188 4.152 4.340 0.001 0.000 0.208 218 L C 2.602 179.284 176.870 -0.313 0.000 1.077 218 L CA 1.886 56.426 54.840 -0.500 0.000 0.747 218 L CB -0.614 41.288 42.059 -0.261 0.000 0.896 218 L HN -0.014 nan 8.230 nan 0.000 0.432 219 R N -1.190 119.201 120.500 -0.183 0.000 2.195 219 R HA 0.157 4.498 4.340 0.001 0.000 0.197 219 R C 0.361 176.605 176.300 -0.093 0.000 0.990 219 R CA 0.176 56.203 56.100 -0.122 0.000 1.048 219 R CB 0.457 30.708 30.300 -0.081 0.000 0.997 219 R HN 0.049 nan 8.270 nan 0.000 0.502 220 R N 0.891 121.344 120.500 -0.078 0.000 2.638 220 R HA 0.182 4.523 4.340 0.001 0.000 0.261 220 R C -2.308 173.978 176.300 -0.023 0.000 1.515 220 R CA -1.455 54.620 56.100 -0.042 0.000 1.623 220 R CB 0.997 31.282 30.300 -0.026 0.000 1.347 220 R HN 0.075 nan 8.270 nan 0.000 0.705 221 P HA -0.227 nan 4.420 nan 0.000 0.218 221 P C 1.090 178.413 177.300 0.037 0.000 1.146 221 P CA 1.320 64.435 63.100 0.025 0.000 0.813 221 P CB 0.394 32.086 31.700 -0.012 0.000 0.778 222 E N 0.982 121.190 120.200 0.013 0.000 2.204 222 E HA -0.134 4.217 4.350 0.001 0.000 0.194 222 E C 2.099 178.709 176.600 0.017 0.000 0.989 222 E CA 0.827 57.237 56.400 0.016 0.000 0.824 222 E CB -1.309 28.395 29.700 0.008 0.000 0.756 222 E HN 0.297 nan 8.360 nan 0.000 0.477 223 L N 0.374 121.605 121.223 0.014 0.000 2.083 223 L HA -0.096 4.244 4.340 0.001 0.000 0.209 223 L C 2.799 179.678 176.870 0.015 0.000 1.083 223 L CA 0.903 55.750 54.840 0.012 0.000 0.752 223 L CB -0.489 41.574 42.059 0.007 0.000 0.899 223 L HN 0.102 nan 8.230 nan 0.000 0.433 224 L N -0.469 120.769 121.223 0.025 0.000 2.275 224 L HA -0.138 4.203 4.340 0.001 0.000 0.215 224 L C 2.442 179.324 176.870 0.020 0.000 1.119 224 L CA 0.580 55.433 54.840 0.023 0.000 0.790 224 L CB -0.353 41.732 42.059 0.044 0.000 0.919 224 L HN 0.262 nan 8.230 nan 0.000 0.443 225 E N -0.181 120.034 120.200 0.025 0.000 2.347 225 E HA -0.076 4.275 4.350 0.001 0.000 0.196 225 E C 0.882 177.489 176.600 0.013 0.000 1.008 225 E CA 0.575 56.987 56.400 0.020 0.000 0.852 225 E CB -0.153 29.561 29.700 0.024 0.000 0.783 225 E HN 0.435 nan 8.360 nan 0.000 0.505 226 N N 0.145 118.853 118.700 0.012 0.000 2.251 226 N HA 0.128 4.869 4.740 0.001 0.000 0.217 226 N C -0.231 175.284 175.510 0.009 0.000 1.124 226 N CA 0.063 53.119 53.050 0.010 0.000 0.843 226 N CB 0.958 39.452 38.487 0.011 0.000 1.024 226 N HN 0.087 nan 8.380 nan 0.000 0.501 227 L N 0.665 121.892 121.223 0.006 0.000 2.346 227 L HA 0.603 4.944 4.340 0.001 0.000 0.276 227 L C -0.378 176.491 176.870 -0.001 0.000 1.006 227 L CA -0.821 54.020 54.840 0.002 0.000 0.817 227 L CB 1.885 43.943 42.059 -0.002 0.000 1.272 227 L HN -0.076 nan 8.230 nan 0.000 0.421 228 A N 5.811 128.630 122.820 -0.001 0.000 2.366 228 A HA 0.513 4.834 4.320 0.001 0.000 0.322 228 A C -0.285 177.294 177.584 -0.008 0.000 1.397 228 A CA -0.476 51.559 52.037 -0.003 0.000 0.984 228 A CB -0.028 18.972 19.000 -0.000 0.000 1.149 228 A HN 0.661 nan 8.150 nan 0.000 0.540 229 L N 2.552 123.766 121.223 -0.015 0.000 2.417 229 L HA 0.281 4.622 4.340 0.001 0.000 0.268 229 L C 1.420 178.279 176.870 -0.018 0.000 1.158 229 L CA -0.436 54.392 54.840 -0.021 0.000 0.819 229 L CB 0.881 42.920 42.059 -0.033 0.000 1.112 229 L HN 0.839 nan 8.230 nan 0.000 0.458 230 T N -1.852 112.691 114.554 -0.017 0.000 2.788 230 T HA 0.123 4.474 4.350 0.001 0.000 0.287 230 T C 0.902 175.591 174.700 -0.018 0.000 1.007 230 T CA -0.652 61.440 62.100 -0.014 0.000 1.005 230 T CB 0.996 69.858 68.868 -0.010 0.000 1.012 230 T HN 0.646 nan 8.240 nan 0.000 0.530 231 E N 0.369 120.561 120.200 -0.015 0.000 2.110 231 E HA -0.153 4.198 4.350 0.001 0.000 0.193 231 E C 2.207 178.795 176.600 -0.020 0.000 0.988 231 E CA 1.346 57.735 56.400 -0.017 0.000 0.804 231 E CB -0.028 29.664 29.700 -0.012 0.000 0.745 231 E HN 0.739 nan 8.360 nan 0.000 0.458 232 E N 1.166 121.357 120.200 -0.015 0.000 2.058 232 E HA -0.247 4.104 4.350 0.001 0.000 0.194 232 E C 2.182 178.767 176.600 -0.025 0.000 0.997 232 E CA 1.091 57.482 56.400 -0.015 0.000 0.801 232 E CB -0.233 29.462 29.700 -0.008 0.000 0.746 232 E HN 0.375 nan 8.360 nan 0.000 0.450 233 Q N 0.602 120.384 119.800 -0.031 0.000 2.084 233 Q HA -0.125 4.216 4.340 0.001 0.000 0.202 233 Q C 2.306 178.270 176.000 -0.059 0.000 0.978 233 Q CA 1.368 57.144 55.803 -0.046 0.000 0.844 233 Q CB -0.261 28.449 28.738 -0.046 0.000 0.898 233 Q HN 0.268 nan 8.270 nan 0.000 0.426 234 A N 1.495 124.283 122.820 -0.054 0.000 1.883 234 A HA -0.240 4.080 4.320 0.001 0.000 0.217 234 A C 2.032 179.576 177.584 -0.066 0.000 1.186 234 A CA 1.525 53.523 52.037 -0.066 0.000 0.624 234 A CB -0.457 18.512 19.000 -0.052 0.000 0.822 234 A HN 0.226 nan 8.150 nan 0.000 0.444 235 R N -0.601 119.871 120.500 -0.046 0.000 2.073 235 R HA -0.060 4.281 4.340 0.001 0.000 0.234 235 R C 2.134 178.413 176.300 -0.035 0.000 1.134 235 R CA 1.520 57.597 56.100 -0.037 0.000 0.952 235 R CB -0.648 29.638 30.300 -0.023 0.000 0.850 235 R HN 0.517 nan 8.270 nan 0.000 0.433 236 L N 0.814 122.018 121.223 -0.032 0.000 2.079 236 L HA -0.209 4.131 4.340 0.001 0.000 0.210 236 L C 2.588 179.441 176.870 -0.028 0.000 1.081 236 L CA 1.073 55.900 54.840 -0.021 0.000 0.752 236 L CB -0.481 41.558 42.059 -0.033 0.000 0.896 236 L HN 0.272 nan 8.230 nan 0.000 0.433 237 L N -0.183 120.989 121.223 -0.086 0.000 1.973 237 L HA -0.207 4.133 4.340 0.001 0.000 0.208 237 L C 2.846 179.625 176.870 -0.151 0.000 1.073 237 L CA 1.671 56.420 54.840 -0.152 0.000 0.746 237 L CB -0.528 41.400 42.059 -0.218 0.000 0.891 237 L HN 0.267 nan 8.230 nan 0.000 0.433 238 A N -0.349 122.379 122.820 -0.154 0.000 1.971 238 A HA -0.347 3.973 4.320 0.001 0.000 0.222 238 A C 2.142 179.676 177.584 -0.083 0.000 1.182 238 A CA 2.417 54.370 52.037 -0.140 0.000 0.649 238 A CB -0.758 18.185 19.000 -0.095 0.000 0.818 238 A HN 0.663 nan 8.150 nan 0.000 0.458 239 E N -1.898 118.281 120.200 -0.034 0.000 2.107 239 E HA -0.134 4.217 4.350 0.001 0.000 0.191 239 E C 1.733 178.354 176.600 0.034 0.000 0.982 239 E CA 0.935 57.334 56.400 -0.001 0.000 0.809 239 E CB -0.200 29.509 29.700 0.015 0.000 0.756 239 E HN 0.677 nan 8.360 nan 0.000 0.459 240 F N 1.506 121.386 119.950 -0.116 0.000 2.128 240 F HA -0.072 4.456 4.527 0.001 0.000 0.295 240 F C 2.038 177.793 175.800 -0.075 0.000 1.100 240 F CA 1.330 59.281 58.000 -0.082 0.000 1.260 240 F CB 0.100 39.039 39.000 -0.102 0.000 1.009 240 F HN -0.152 nan 8.300 nan 0.000 0.476 241 K N -0.414 119.984 120.400 -0.004 0.000 2.063 241 K HA -0.170 4.151 4.320 0.001 0.000 0.208 241 K C 1.954 178.549 176.600 -0.008 0.000 1.048 241 K CA 2.015 58.171 56.287 -0.218 0.000 0.928 241 K CB -0.551 31.584 32.500 -0.608 0.000 0.713 241 K HN 0.277 nan 8.250 nan 0.000 0.442 242 T N 1.492 116.024 114.554 -0.036 0.000 2.737 242 T HA -0.111 4.240 4.350 0.001 0.000 0.265 242 T C 1.151 175.843 174.700 -0.013 0.000 1.038 242 T CA 1.342 63.435 62.100 -0.011 0.000 1.144 242 T CB -0.124 68.730 68.868 -0.023 0.000 0.866 242 T HN 0.366 nan 8.240 nan 0.000 0.434 243 E N -0.128 120.041 120.200 -0.052 0.000 2.485 243 E HA -0.017 4.334 4.350 0.001 0.000 0.194 243 E C 1.384 177.926 176.600 -0.096 0.000 1.098 243 E CA 0.213 56.566 56.400 -0.078 0.000 0.878 243 E CB -0.003 29.637 29.700 -0.101 0.000 0.939 243 E HN 0.575 nan 8.360 nan 0.000 0.503 244 H N 0.214 119.195 119.070 -0.148 0.000 2.557 244 H HA 0.284 4.840 4.556 0.001 0.000 0.281 244 H C 2.018 177.348 175.328 0.004 0.000 0.990 244 H CA 0.925 56.912 56.048 -0.101 0.000 1.278 244 H CB 0.203 29.975 29.762 0.016 0.000 1.451 244 H HN 0.143 nan 8.280 nan 0.000 0.516 245 A N 0.993 123.854 122.820 0.068 0.000 2.019 245 A HA -0.079 4.242 4.320 0.001 0.000 0.219 245 A C 1.191 178.744 177.584 -0.050 0.000 1.164 245 A CA 0.698 52.752 52.037 0.028 0.000 0.644 245 A CB -0.213 18.827 19.000 0.066 0.000 0.805 245 A HN 0.458 nan 8.150 nan 0.000 0.449 246 Q N 0.000 119.761 119.800 -0.064 0.000 2.315 246 Q HA 0.000 4.341 4.340 0.001 0.000 0.214 246 Q CA 0.000 55.762 55.803 -0.068 0.000 1.022 246 Q CB 0.000 28.706 28.738 -0.053 0.000 1.108 246 Q HN 0.000 nan 8.270 nan 0.000 0.481