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 1su0_1_B DATA FIRST_RESID 6 DATA SEQUENCE LNHLYMAVVA DHSKRPHHHG QLDGVEAVQL NNPTCGDVIS LTVKFDEDKI DATA SEQUENCE EDIAFAGNGC TISTASSSMM TDAVIGKSKE EALALADIFS EMVQGQENPA DATA SEQUENCE QKELGEAELL AGVAKFPQRI KCSTLAWNAL KEAIKR 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 6 L HA 0.000 nan 4.340 nan 0.000 0.249 6 L C 0.000 176.623 176.870 -0.411 0.000 1.165 6 L CA 0.000 54.790 54.840 -0.083 0.000 0.813 6 L CB 0.000 42.015 42.059 -0.073 0.000 0.961 7 N N 1.069 119.584 118.700 -0.309 0.000 2.414 7 N HA -0.073 4.668 4.740 0.003 0.000 0.177 7 N C 1.788 177.113 175.510 -0.307 0.000 1.062 7 N CA 1.091 53.828 53.050 -0.523 0.000 0.890 7 N CB -0.003 38.372 38.487 -0.187 0.000 1.070 7 N HN 0.715 nan 8.380 nan 0.000 0.454 8 H N 0.658 119.627 119.070 -0.169 0.000 2.457 8 H HA -0.067 4.491 4.556 0.003 0.000 0.297 8 H C 1.977 177.289 175.328 -0.028 0.000 1.092 8 H CA 0.363 56.372 56.048 -0.064 0.000 1.309 8 H CB -0.521 29.213 29.762 -0.046 0.000 1.382 8 H HN 0.128 nan 8.280 nan 0.000 0.535 9 L N 0.558 121.316 121.223 -0.776 0.000 2.083 9 L HA -0.185 4.156 4.340 0.003 0.000 0.209 9 L C 2.282 179.150 176.870 -0.004 0.000 1.083 9 L CA 1.351 55.943 54.840 -0.413 0.000 0.752 9 L CB -0.954 40.846 42.059 -0.430 0.000 0.899 9 L HN 0.175 nan 8.230 nan 0.000 0.433 10 Y N -0.988 119.251 120.300 -0.102 0.000 2.165 10 Y HA -0.291 4.261 4.550 0.003 0.000 0.286 10 Y C 2.660 178.561 175.900 0.001 0.000 1.155 10 Y CA 1.265 59.350 58.100 -0.026 0.000 1.164 10 Y CB -1.051 37.406 38.460 -0.005 0.000 0.978 10 Y HN 0.209 nan 8.280 nan 0.000 0.513 11 M N 0.266 119.964 119.600 0.163 0.000 2.117 11 M HA -0.078 4.403 4.480 0.003 0.000 0.262 11 M C 2.223 178.573 176.300 0.082 0.000 1.065 11 M CA 1.951 57.317 55.300 0.109 0.000 1.114 11 M CB -0.555 32.099 32.600 0.090 0.000 1.361 11 M HN 0.118 nan 8.290 nan 0.000 0.408 12 A N -1.079 121.781 122.820 0.067 0.000 1.969 12 A HA -0.058 4.264 4.320 0.003 0.000 0.218 12 A C 2.136 179.748 177.584 0.046 0.000 1.169 12 A CA 1.810 53.876 52.037 0.048 0.000 0.635 12 A CB -1.090 17.931 19.000 0.034 0.000 0.810 12 A HN 0.392 nan 8.150 nan 0.000 0.445 13 V N -0.601 119.358 119.914 0.075 0.000 2.379 13 V HA -0.172 3.949 4.120 0.003 0.000 0.245 13 V C 2.547 178.716 176.094 0.126 0.000 1.044 13 V CA 1.802 64.153 62.300 0.085 0.000 1.036 13 V CB -0.511 31.384 31.823 0.120 0.000 0.664 13 V HN 0.364 nan 8.190 nan 0.000 0.453 14 V N 0.405 120.390 119.914 0.118 0.000 2.358 14 V HA -0.205 3.917 4.120 0.003 0.000 0.246 14 V C 2.734 178.879 176.094 0.084 0.000 1.047 14 V CA 1.859 64.226 62.300 0.111 0.000 1.035 14 V CB -1.120 30.749 31.823 0.077 0.000 0.658 14 V HN 0.537 nan 8.190 nan 0.000 0.452 15 A N 0.254 123.107 122.820 0.056 0.000 1.908 15 A HA -0.341 3.980 4.320 0.003 0.000 0.218 15 A C 2.036 179.626 177.584 0.010 0.000 1.181 15 A CA 2.394 54.450 52.037 0.032 0.000 0.627 15 A CB -0.772 18.245 19.000 0.028 0.000 0.818 15 A HN 0.621 nan 8.150 nan 0.000 0.445 16 D N -1.706 118.684 120.400 -0.016 0.000 2.144 16 D HA -0.175 4.467 4.640 0.003 0.000 0.199 16 D C 1.806 178.015 176.300 -0.152 0.000 0.984 16 D CA 1.257 55.208 54.000 -0.082 0.000 0.834 16 D CB -0.193 40.531 40.800 -0.126 0.000 0.955 16 D HN 0.585 nan 8.370 nan 0.000 0.465 17 H N -0.852 118.158 119.070 -0.100 0.000 2.462 17 H HA 0.017 4.574 4.556 0.002 0.000 0.292 17 H C 2.287 177.570 175.328 -0.075 0.000 1.049 17 H CA 1.450 57.400 56.048 -0.163 0.000 1.334 17 H CB 0.169 29.826 29.762 -0.175 0.000 1.404 17 H HN 0.269 nan 8.280 nan 0.000 0.544 18 S N 0.198 115.936 115.700 0.062 0.000 2.421 18 S HA -0.002 4.470 4.470 0.003 0.000 0.224 18 S C 1.930 176.529 174.600 -0.000 0.000 1.035 18 S CA 0.321 58.543 58.200 0.037 0.000 0.953 18 S CB 0.223 63.441 63.200 0.031 0.000 0.810 18 S HN 0.236 nan 8.310 nan 0.000 0.497 19 K N 0.852 121.245 120.400 -0.012 0.000 2.098 19 K HA 0.194 4.515 4.320 0.003 0.000 0.203 19 K C 1.533 178.103 176.600 -0.049 0.000 1.051 19 K CA 0.557 56.828 56.287 -0.027 0.000 0.957 19 K CB 0.111 32.602 32.500 -0.015 0.000 0.738 19 K HN 0.147 nan 8.250 nan 0.000 0.447 20 R N 1.473 121.947 120.500 -0.044 0.000 2.868 20 R HA 0.210 4.551 4.340 0.003 0.000 0.289 20 R C -2.769 173.535 176.300 0.007 0.000 1.443 20 R CA -2.013 54.069 56.100 -0.031 0.000 1.651 20 R CB 0.644 30.945 30.300 0.002 0.000 1.242 20 R HN -0.103 nan 8.270 nan 0.000 0.621 21 P HA -0.093 nan 4.420 nan 0.000 0.264 21 P C -0.774 176.693 177.300 0.278 0.000 1.179 21 P CA 0.453 63.592 63.100 0.066 0.000 0.763 21 P CB 0.449 32.047 31.700 -0.169 0.000 0.806 22 H N 1.470 120.682 119.070 0.237 0.000 2.505 22 H HA 0.182 4.740 4.556 0.003 0.000 0.351 22 H C 0.629 176.212 175.328 0.425 0.000 1.151 22 H CA -0.101 56.123 56.048 0.293 0.000 1.339 22 H CB -0.245 29.706 29.762 0.315 0.000 1.483 22 H HN 0.595 nan 8.280 nan 0.000 0.558 23 H N 0.247 119.446 119.070 0.215 0.000 2.604 23 H HA -0.240 4.318 4.556 0.003 0.000 0.321 23 H C -0.210 175.190 175.328 0.121 0.000 1.132 23 H CA 0.381 56.519 56.048 0.149 0.000 1.129 23 H CB -1.157 28.704 29.762 0.165 0.000 1.526 23 H HN 0.584 nan 8.280 nan 0.000 0.415 24 H N -0.005 119.036 119.070 -0.049 0.000 2.496 24 H HA 0.567 5.124 4.556 0.003 0.000 0.342 24 H C 0.953 176.141 175.328 -0.232 0.000 1.170 24 H CA 1.202 57.045 56.048 -0.340 0.000 1.274 24 H CB 1.357 30.929 29.762 -0.316 0.000 1.538 24 H HN 0.685 nan 8.280 nan 0.000 0.542 25 G N 2.090 110.415 108.800 -0.792 0.000 2.587 25 G HA2 -0.063 3.899 3.960 0.003 0.000 0.212 25 G HA3 -0.063 3.899 3.960 0.003 0.000 0.212 25 G C -1.444 173.282 174.900 -0.291 0.000 1.327 25 G CA -0.422 44.392 45.100 -0.475 0.000 0.898 25 G HN 0.724 nan 8.290 nan 0.000 0.551 26 Q N -0.623 119.069 119.800 -0.181 0.000 2.372 26 Q HA 0.627 4.969 4.340 0.003 0.000 0.273 26 Q C -0.175 175.776 176.000 -0.082 0.000 1.078 26 Q CA -0.764 54.973 55.803 -0.110 0.000 0.806 26 Q CB 2.315 30.996 28.738 -0.094 0.000 1.332 26 Q HN 0.642 nan 8.270 nan 0.000 0.435 27 L N 1.187 122.374 121.223 -0.060 0.000 2.395 27 L HA 0.299 4.641 4.340 0.003 0.000 0.269 27 L C -0.043 176.802 176.870 -0.042 0.000 1.133 27 L CA -0.535 54.273 54.840 -0.053 0.000 0.812 27 L CB 0.479 42.508 42.059 -0.051 0.000 1.125 27 L HN 0.447 nan 8.230 nan 0.000 0.452 28 D N 0.963 121.340 120.400 -0.038 0.000 2.302 28 D HA 0.363 5.004 4.640 0.003 0.000 0.248 28 D C 0.863 177.151 176.300 -0.019 0.000 1.094 28 D CA 0.903 54.886 54.000 -0.029 0.000 0.897 28 D CB 1.314 42.097 40.800 -0.029 0.000 1.200 28 D HN 0.757 nan 8.370 nan 0.000 0.429 29 G N 1.057 109.850 108.800 -0.013 0.000 2.203 29 G HA2 -0.207 3.755 3.960 0.003 0.000 0.263 29 G HA3 -0.207 3.755 3.960 0.003 0.000 0.263 29 G C -0.109 174.793 174.900 0.003 0.000 1.012 29 G CA 0.126 45.224 45.100 -0.004 0.000 0.749 29 G HN 0.441 nan 8.290 nan 0.000 0.512 30 V N 0.146 120.061 119.914 0.001 0.000 2.409 30 V HA 0.361 4.483 4.120 0.003 0.000 0.290 30 V C 0.232 176.334 176.094 0.014 0.000 1.017 30 V CA -1.040 61.267 62.300 0.011 0.000 0.841 30 V CB 1.671 33.492 31.823 -0.003 0.000 1.003 30 V HN 0.397 nan 8.190 nan 0.000 0.426 31 E N 3.480 123.696 120.200 0.027 0.000 2.406 31 E HA 0.376 4.728 4.350 0.003 0.000 0.258 31 E C 0.495 177.113 176.600 0.030 0.000 1.043 31 E CA 0.231 56.646 56.400 0.026 0.000 0.929 31 E CB 0.761 30.480 29.700 0.031 0.000 0.969 31 E HN 0.853 nan 8.360 nan 0.000 0.462 32 A N 3.092 125.924 122.820 0.020 0.000 2.313 32 A HA 0.420 4.741 4.320 0.003 0.000 0.261 32 A C -0.369 177.232 177.584 0.028 0.000 1.090 32 A CA -0.630 51.419 52.037 0.020 0.000 0.807 32 A CB 0.856 19.862 19.000 0.010 0.000 1.055 32 A HN 0.426 nan 8.150 nan 0.000 0.492 33 V N 1.656 121.588 119.914 0.031 0.000 2.378 33 V HA 0.350 4.472 4.120 0.003 0.000 0.288 33 V C -0.440 175.670 176.094 0.027 0.000 1.016 33 V CA -0.240 62.079 62.300 0.032 0.000 0.840 33 V CB 0.922 32.768 31.823 0.038 0.000 0.994 33 V HN 0.934 nan 8.190 nan 0.000 0.431 34 Q N 4.655 124.470 119.800 0.025 0.000 2.333 34 Q HA 0.767 5.109 4.340 0.003 0.000 0.265 34 Q C -0.974 175.039 176.000 0.023 0.000 0.989 34 Q CA -0.092 55.726 55.803 0.025 0.000 0.842 34 Q CB 2.049 30.801 28.738 0.023 0.000 1.262 34 Q HN 0.695 nan 8.270 nan 0.000 0.451 35 L N 1.491 122.728 121.223 0.022 0.000 2.283 35 L HA 0.689 5.031 4.340 0.003 0.000 0.259 35 L C -0.147 176.737 176.870 0.023 0.000 1.027 35 L CA -1.139 53.714 54.840 0.021 0.000 0.828 35 L CB 1.726 43.796 42.059 0.019 0.000 1.380 35 L HN 0.695 nan 8.230 nan 0.000 0.425 36 N N -0.905 117.808 118.700 0.023 0.000 2.972 36 N HA 0.167 4.909 4.740 0.003 0.000 0.262 36 N C -1.313 174.212 175.510 0.025 0.000 1.478 36 N CA -0.764 52.301 53.050 0.025 0.000 0.841 36 N CB 0.971 39.472 38.487 0.025 0.000 1.512 36 N HN 0.699 nan 8.380 nan 0.000 0.548 37 N N -0.276 118.439 118.700 0.025 0.000 1.833 37 N HA -0.161 4.581 4.740 0.003 0.000 0.328 37 N C -1.852 173.674 175.510 0.028 0.000 1.194 37 N CA 0.135 53.200 53.050 0.026 0.000 0.813 37 N CB -0.649 37.852 38.487 0.023 0.000 1.017 37 N HN 0.416 nan 8.380 nan 0.000 0.499 38 P HA -0.052 nan 4.420 nan 0.000 0.215 38 P C 0.336 177.652 177.300 0.026 0.000 1.153 38 P CA 2.298 65.417 63.100 0.032 0.000 0.853 38 P CB 0.200 31.921 31.700 0.035 0.000 0.788 39 T N -5.321 109.248 114.554 0.024 0.000 5.105 39 T HA -0.115 4.237 4.350 0.003 0.000 0.269 39 T C 0.954 175.665 174.700 0.019 0.000 2.103 39 T CA 0.149 62.261 62.100 0.021 0.000 3.080 39 T CB -1.999 66.882 68.868 0.020 0.000 0.509 39 T HN 0.055 nan 8.240 nan 0.000 0.612 40 C N 2.286 121.598 119.300 0.020 0.000 2.422 40 C HA 0.406 4.868 4.460 0.003 0.000 0.279 40 C C 2.173 177.173 174.990 0.017 0.000 1.305 40 C CA 1.915 60.944 59.018 0.017 0.000 1.757 40 C CB -1.385 26.366 27.740 0.018 0.000 1.962 40 C HN 1.326 nan 8.230 nan 0.000 0.499 41 G N 1.138 109.951 108.800 0.020 0.000 2.181 41 G HA2 -0.084 3.878 3.960 0.003 0.000 0.152 41 G HA3 -0.084 3.878 3.960 0.003 0.000 0.152 41 G C -0.713 174.202 174.900 0.026 0.000 1.026 41 G CA 0.151 45.264 45.100 0.021 0.000 0.699 41 G HN 0.567 nan 8.290 nan 0.000 0.497 42 D N -0.057 120.360 120.400 0.028 0.000 2.283 42 D HA 0.652 5.294 4.640 0.003 0.000 0.248 42 D C 0.679 177.001 176.300 0.037 0.000 1.072 42 D CA 0.368 54.389 54.000 0.034 0.000 0.929 42 D CB 2.503 43.321 40.800 0.030 0.000 1.182 42 D HN 1.031 nan 8.370 nan 0.000 0.433 43 V N -1.509 118.434 119.914 0.049 0.000 3.012 43 V HA 0.732 4.854 4.120 0.003 0.000 0.307 43 V C -1.027 175.113 176.094 0.076 0.000 1.166 43 V CA -0.890 61.440 62.300 0.051 0.000 0.974 43 V CB 2.113 33.963 31.823 0.045 0.000 1.040 43 V HN 0.580 nan 8.190 nan 0.000 0.428 44 I N 2.433 123.044 120.570 0.068 0.000 2.692 44 I HA 0.716 4.888 4.170 0.003 0.000 0.293 44 I C -0.917 175.247 176.117 0.079 0.000 1.200 44 I CA -0.165 61.199 61.300 0.106 0.000 1.036 44 I CB 2.347 40.394 38.000 0.078 0.000 1.258 44 I HN 0.953 nan 8.210 nan 0.000 0.421 45 S N 7.948 123.705 115.700 0.096 0.000 2.498 45 S HA 0.527 4.999 4.470 0.003 0.000 0.324 45 S C -1.128 173.521 174.600 0.083 0.000 1.071 45 S CA -0.656 57.579 58.200 0.058 0.000 1.113 45 S CB 0.802 64.017 63.200 0.024 0.000 0.976 45 S HN 0.570 nan 8.310 nan 0.000 0.462 46 L N 6.752 128.011 121.223 0.060 0.000 2.337 46 L HA 0.465 4.807 4.340 0.003 0.000 0.269 46 L C -0.037 176.849 176.870 0.027 0.000 1.018 46 L CA -0.381 54.495 54.840 0.060 0.000 0.876 46 L CB 1.006 43.075 42.059 0.016 0.000 1.236 46 L HN 0.834 nan 8.230 nan 0.000 0.436 47 T N 1.507 116.071 114.554 0.016 0.000 2.794 47 T HA 0.501 4.852 4.350 0.003 0.000 0.296 47 T C -0.108 174.565 174.700 -0.045 0.000 0.949 47 T CA -0.546 61.549 62.100 -0.007 0.000 1.101 47 T CB 1.466 70.323 68.868 -0.020 0.000 0.905 47 T HN 0.254 nan 8.240 nan 0.000 0.516 48 V N 3.618 123.486 119.914 -0.077 0.000 2.588 48 V HA 0.520 4.642 4.120 0.003 0.000 0.304 48 V C 0.057 175.926 176.094 -0.376 0.000 1.042 48 V CA -1.054 61.091 62.300 -0.257 0.000 0.877 48 V CB 1.884 33.507 31.823 -0.334 0.000 0.996 48 V HN 0.983 nan 8.190 nan 0.000 0.425 49 K N 3.718 123.854 120.400 -0.441 0.000 2.185 49 K HA 0.676 4.998 4.320 0.003 0.000 0.269 49 K C -1.715 174.533 176.600 -0.586 0.000 0.987 49 K CA -0.397 55.690 56.287 -0.332 0.000 0.865 49 K CB 0.939 33.347 32.500 -0.153 0.000 1.090 49 K HN 0.488 nan 8.250 nan 0.000 0.450 50 F N 3.023 122.979 119.950 0.010 0.000 2.507 50 F HA 0.182 4.709 4.527 -0.000 0.000 0.325 50 F C 1.069 176.874 175.800 0.009 0.000 1.116 50 F CA -0.821 57.185 58.000 0.011 0.000 0.930 50 F CB 1.557 40.562 39.000 0.010 0.000 1.146 50 F HN 0.691 nan 8.300 nan 0.000 0.447 51 D N 0.703 121.196 120.400 0.155 0.000 2.338 51 D HA 0.001 4.642 4.640 0.003 0.000 0.224 51 D C 0.555 176.911 176.300 0.094 0.000 0.967 51 D CA 0.746 54.804 54.000 0.096 0.000 0.896 51 D CB 0.399 41.231 40.800 0.053 0.000 1.028 51 D HN 0.586 nan 8.370 nan 0.000 0.493 52 E N 0.086 120.348 120.200 0.104 0.000 3.158 52 E HA 0.106 4.457 4.350 0.003 0.000 0.260 52 E C 0.248 176.907 176.600 0.098 0.000 0.630 52 E CA -0.312 56.136 56.400 0.079 0.000 1.795 52 E CB 0.732 30.468 29.700 0.061 0.000 1.938 52 E HN -0.180 nan 8.360 nan 0.000 0.442 53 D N -0.409 120.033 120.400 0.069 0.000 2.312 53 D HA -0.047 4.595 4.640 0.003 0.000 0.211 53 D C -0.060 176.326 176.300 0.143 0.000 0.964 53 D CA 0.643 54.678 54.000 0.059 0.000 0.877 53 D CB -0.021 40.796 40.800 0.027 0.000 0.924 53 D HN 0.219 nan 8.370 nan 0.000 0.515 54 K N -0.441 120.050 120.400 0.153 0.000 2.118 54 K HA 0.237 4.558 4.320 0.003 0.000 0.240 54 K C -0.216 176.525 176.600 0.234 0.000 1.035 54 K CA -0.469 55.918 56.287 0.166 0.000 0.899 54 K CB 0.771 33.328 32.500 0.095 0.000 1.085 54 K HN -0.100 nan 8.250 nan 0.000 0.498 55 I N 2.485 123.126 120.570 0.118 0.000 2.287 55 I HA 0.019 4.190 4.170 0.003 0.000 0.290 55 I C 1.348 177.428 176.117 -0.062 0.000 1.069 55 I CA -0.293 60.968 61.300 -0.065 0.000 1.237 55 I CB 1.158 39.090 38.000 -0.114 0.000 1.418 55 I HN 0.824 nan 8.210 nan 0.000 0.481 56 E N 3.479 123.634 120.200 -0.074 0.000 2.023 56 E HA -0.177 4.175 4.350 0.003 0.000 0.196 56 E C 0.023 176.589 176.600 -0.056 0.000 1.003 56 E CA 1.588 57.962 56.400 -0.043 0.000 0.809 56 E CB 0.326 30.006 29.700 -0.033 0.000 0.755 56 E HN 0.625 nan 8.360 nan 0.000 0.449 57 D N -1.724 118.613 120.400 -0.105 0.000 2.583 57 D HA 0.500 5.142 4.640 0.003 0.000 0.248 57 D C -1.360 174.882 176.300 -0.097 0.000 1.209 57 D CA -0.575 53.385 54.000 -0.067 0.000 0.848 57 D CB 1.815 42.577 40.800 -0.063 0.000 1.431 57 D HN 0.059 nan 8.370 nan 0.000 0.436 58 I N 0.593 121.168 120.570 0.009 0.000 2.841 58 I HA 0.790 4.962 4.170 0.003 0.000 0.298 58 I C -1.924 174.267 176.117 0.124 0.000 1.304 58 I CA -0.461 60.852 61.300 0.021 0.000 1.019 58 I CB 1.694 39.690 38.000 -0.007 0.000 1.282 58 I HN 0.541 nan 8.210 nan 0.000 0.432 59 A N 5.539 128.414 122.820 0.091 0.000 2.589 59 A HA 0.823 5.144 4.320 0.003 0.000 0.296 59 A C -1.760 175.917 177.584 0.156 0.000 1.062 59 A CA -0.414 51.691 52.037 0.113 0.000 0.686 59 A CB 1.364 20.359 19.000 -0.008 0.000 1.282 59 A HN 0.900 nan 8.150 nan 0.000 0.404 60 F N -0.217 119.729 119.950 -0.007 0.000 2.645 60 F HA 0.950 5.479 4.527 0.002 0.000 0.310 60 F C -0.461 175.308 175.800 -0.053 0.000 1.102 60 F CA -0.442 57.546 58.000 -0.019 0.000 0.952 60 F CB 1.453 40.453 39.000 -0.000 0.000 1.326 60 F HN 1.406 nan 8.300 nan 0.000 0.456 61 A N 1.355 124.107 122.820 -0.113 0.000 2.594 61 A HA 0.965 5.287 4.320 0.003 0.000 0.295 61 A C -0.477 177.176 177.584 0.115 0.000 1.071 61 A CA -0.192 51.714 52.037 -0.218 0.000 0.685 61 A CB 1.170 19.972 19.000 -0.330 0.000 1.285 61 A HN 2.318 nan 8.150 nan 0.000 0.405 62 G N 0.213 109.102 108.800 0.148 0.000 2.512 62 G HA2 0.501 4.463 3.960 0.003 0.000 0.181 62 G HA3 0.501 4.463 3.960 0.003 0.000 0.181 62 G C -1.340 173.639 174.900 0.132 0.000 1.173 62 G CA 0.150 45.337 45.100 0.144 0.000 0.988 62 G HN 1.898 nan 8.290 nan 0.000 0.485 63 N N -0.653 118.117 118.700 0.116 0.000 2.648 63 N HA 0.604 5.345 4.740 0.003 0.000 0.272 63 N C -0.457 175.096 175.510 0.071 0.000 1.118 63 N CA 0.661 53.761 53.050 0.084 0.000 0.973 63 N CB 1.484 40.005 38.487 0.056 0.000 1.565 63 N HN 1.428 nan 8.380 nan 0.000 0.542 64 G N 0.562 109.402 108.800 0.066 0.000 2.645 64 G HA2 0.417 4.379 3.960 0.003 0.000 0.292 64 G HA3 0.417 4.379 3.960 0.003 0.000 0.292 64 G C -0.144 174.776 174.900 0.033 0.000 1.415 64 G CA -0.398 44.729 45.100 0.046 0.000 0.785 64 G HN 1.118 nan 8.290 nan 0.000 0.483 65 C N -0.852 118.460 119.300 0.021 0.000 2.837 65 C HA 0.410 4.872 4.460 0.003 0.000 0.381 65 C C 2.202 177.199 174.990 0.011 0.000 1.298 65 C CA 0.858 59.881 59.018 0.009 0.000 2.083 65 C CB -0.184 27.555 27.740 -0.003 0.000 2.664 65 C HN 0.811 nan 8.230 nan 0.000 0.736 66 T N 1.501 116.056 114.554 0.001 0.000 2.665 66 T HA -0.148 4.204 4.350 0.003 0.000 0.268 66 T C 1.845 176.551 174.700 0.009 0.000 1.035 66 T CA 2.215 64.318 62.100 0.005 0.000 1.151 66 T CB -0.225 68.641 68.868 -0.004 0.000 0.862 66 T HN 0.653 nan 8.240 nan 0.000 0.438 67 I N 1.020 121.591 120.570 0.001 0.000 2.163 67 I HA -0.127 4.045 4.170 0.003 0.000 0.243 67 I C 2.707 178.836 176.117 0.020 0.000 1.085 67 I CA 1.311 62.619 61.300 0.013 0.000 1.347 67 I CB -1.413 36.592 38.000 0.008 0.000 1.044 67 I HN 0.253 nan 8.210 nan 0.000 0.408 68 S N -0.112 115.596 115.700 0.013 0.000 2.387 68 S HA -0.119 4.353 4.470 0.003 0.000 0.226 68 S C 2.053 176.631 174.600 -0.036 0.000 1.026 68 S CA 1.836 60.036 58.200 -0.001 0.000 0.972 68 S CB -0.136 63.071 63.200 0.011 0.000 0.814 68 S HN 0.461 nan 8.310 nan 0.000 0.477 69 T N 2.189 116.747 114.554 0.007 0.000 2.701 69 T HA 0.050 4.402 4.350 0.003 0.000 0.263 69 T C 2.110 176.808 174.700 -0.003 0.000 1.040 69 T CA 1.265 63.392 62.100 0.046 0.000 1.147 69 T CB -0.810 68.110 68.868 0.088 0.000 0.865 69 T HN 0.499 nan 8.240 nan 0.000 0.426 70 A N 1.253 124.075 122.820 0.003 0.000 1.884 70 A HA -0.193 4.128 4.320 0.003 0.000 0.219 70 A C 2.577 180.074 177.584 -0.145 0.000 1.197 70 A CA 2.468 54.495 52.037 -0.015 0.000 0.637 70 A CB -1.294 17.713 19.000 0.013 0.000 0.827 70 A HN 0.454 nan 8.150 nan 0.000 0.450 71 S N -0.825 114.803 115.700 -0.120 0.000 2.382 71 S HA -0.112 4.360 4.470 0.003 0.000 0.228 71 S C 2.227 176.588 174.600 -0.399 0.000 1.027 71 S CA 1.707 59.813 58.200 -0.157 0.000 0.991 71 S CB -0.401 62.790 63.200 -0.015 0.000 0.823 71 S HN 0.620 nan 8.310 nan 0.000 0.469 72 S N 0.620 116.023 115.700 -0.494 0.000 2.355 72 S HA -0.082 4.389 4.470 0.003 0.000 0.222 72 S C 2.119 176.211 174.600 -0.847 0.000 1.031 72 S CA 1.322 58.995 58.200 -0.878 0.000 0.993 72 S CB -0.664 61.745 63.200 -1.319 0.000 0.859 72 S HN 0.657 nan 8.310 nan 0.000 0.453 73 S N 1.410 116.822 115.700 -0.480 0.000 2.356 73 S HA -0.075 4.397 4.470 0.003 0.000 0.223 73 S C 1.944 176.403 174.600 -0.235 0.000 1.032 73 S CA 1.306 59.465 58.200 -0.068 0.000 1.005 73 S CB -0.383 62.946 63.200 0.214 0.000 0.867 73 S HN 0.435 nan 8.310 nan 0.000 0.449 74 M N 0.717 120.029 119.600 -0.479 0.000 2.175 74 M HA -0.045 4.437 4.480 0.003 0.000 0.264 74 M C 2.449 178.535 176.300 -0.358 0.000 1.063 74 M CA 1.420 56.424 55.300 -0.492 0.000 1.119 74 M CB -0.384 31.917 32.600 -0.499 0.000 1.377 74 M HN 0.397 nan 8.290 nan 0.000 0.415 75 M N 0.870 120.129 119.600 -0.568 0.000 2.106 75 M HA -0.192 4.290 4.480 0.003 0.000 0.259 75 M C 2.252 178.152 176.300 -0.666 0.000 1.068 75 M CA 2.662 57.373 55.300 -0.983 0.000 1.100 75 M CB -0.872 30.739 32.600 -1.648 0.000 1.351 75 M HN 0.470 nan 8.290 nan 0.000 0.404 76 T N -1.691 112.559 114.554 -0.506 0.000 2.746 76 T HA -0.157 4.194 4.350 0.003 0.000 0.267 76 T C 1.459 175.895 174.700 -0.441 0.000 1.039 76 T CA 1.740 63.590 62.100 -0.418 0.000 1.142 76 T CB -0.681 67.989 68.868 -0.330 0.000 0.866 76 T HN 0.299 nan 8.240 nan 0.000 0.444 77 D N 2.030 122.225 120.400 -0.341 0.000 2.144 77 D HA 0.061 4.702 4.640 0.003 0.000 0.199 77 D C 2.385 178.624 176.300 -0.102 0.000 0.984 77 D CA 1.479 55.365 54.000 -0.189 0.000 0.834 77 D CB -0.635 40.167 40.800 0.003 0.000 0.955 77 D HN 0.615 nan 8.370 nan 0.000 0.465 78 A N 0.162 122.926 122.820 -0.094 0.000 2.067 78 A HA -0.014 4.307 4.320 0.003 0.000 0.217 78 A C 2.150 179.751 177.584 0.029 0.000 1.156 78 A CA 1.367 53.418 52.037 0.023 0.000 0.683 78 A CB -0.095 19.005 19.000 0.167 0.000 0.808 78 A HN 0.244 nan 8.150 nan 0.000 0.455 79 V N -3.956 115.925 119.914 -0.056 0.000 3.645 79 V HA 0.367 4.488 4.120 0.003 0.000 0.275 79 V C 0.791 176.871 176.094 -0.022 0.000 1.356 79 V CA -0.528 61.761 62.300 -0.019 0.000 1.051 79 V CB -0.367 31.412 31.823 -0.074 0.000 0.828 79 V HN 0.280 nan 8.190 nan 0.000 0.441 80 I N 3.914 124.456 120.570 -0.048 0.000 2.664 80 I HA 0.436 4.608 4.170 0.003 0.000 0.284 80 I C 1.251 177.379 176.117 0.017 0.000 1.154 80 I CA 1.842 63.134 61.300 -0.013 0.000 1.402 80 I CB -0.300 37.718 38.000 0.031 0.000 1.395 80 I HN 0.706 nan 8.210 nan 0.000 0.545 81 G N 6.517 115.327 108.800 0.017 0.000 2.248 81 G HA2 -0.215 3.746 3.960 0.003 0.000 0.252 81 G HA3 -0.215 3.746 3.960 0.003 0.000 0.252 81 G C 0.730 175.658 174.900 0.048 0.000 1.085 81 G CA 0.168 45.287 45.100 0.033 0.000 0.845 81 G HN 0.619 nan 8.290 nan 0.000 0.494 82 K N -0.469 119.967 120.400 0.061 0.000 2.629 82 K HA 0.655 4.977 4.320 0.003 0.000 0.239 82 K C 0.938 177.590 176.600 0.087 0.000 1.102 82 K CA 0.943 57.273 56.287 0.071 0.000 1.019 82 K CB 0.267 32.812 32.500 0.076 0.000 1.481 82 K HN 1.246 nan 8.250 nan 0.000 0.455 83 S N -0.037 115.730 115.700 0.112 0.000 2.804 83 S HA 0.019 4.491 4.470 0.003 0.000 0.296 83 S C 0.411 175.076 174.600 0.109 0.000 0.865 83 S CA 0.281 58.545 58.200 0.107 0.000 0.809 83 S CB 0.267 63.508 63.200 0.069 0.000 1.011 83 S HN 0.396 nan 8.310 nan 0.000 0.495 84 K N 2.775 123.227 120.400 0.088 0.000 2.090 84 K HA -0.259 4.063 4.320 0.003 0.000 0.218 84 K C 1.350 177.984 176.600 0.058 0.000 1.055 84 K CA 2.307 58.625 56.287 0.053 0.000 0.941 84 K CB -0.554 31.932 32.500 -0.023 0.000 0.722 84 K HN 0.687 nan 8.250 nan 0.000 0.458 85 E N 0.395 120.621 120.200 0.044 0.000 2.076 85 E HA -0.099 4.252 4.350 0.003 0.000 0.190 85 E C 2.163 178.793 176.600 0.051 0.000 0.979 85 E CA 0.751 57.174 56.400 0.039 0.000 0.807 85 E CB 0.144 29.859 29.700 0.025 0.000 0.761 85 E HN 0.426 nan 8.360 nan 0.000 0.454 86 E N 0.620 120.855 120.200 0.058 0.000 2.012 86 E HA -0.219 4.133 4.350 0.003 0.000 0.197 86 E C 2.131 178.783 176.600 0.087 0.000 1.007 86 E CA 0.960 57.398 56.400 0.064 0.000 0.816 86 E CB -0.187 29.552 29.700 0.064 0.000 0.762 86 E HN 0.182 nan 8.360 nan 0.000 0.451 87 A N 1.182 124.068 122.820 0.110 0.000 1.903 87 A HA -0.235 4.087 4.320 0.003 0.000 0.219 87 A C 2.170 179.853 177.584 0.166 0.000 1.191 87 A CA 1.545 53.674 52.037 0.153 0.000 0.638 87 A CB -0.707 18.381 19.000 0.148 0.000 0.823 87 A HN 0.155 nan 8.150 nan 0.000 0.451 88 L N -0.863 120.431 121.223 0.117 0.000 2.141 88 L HA -0.058 4.284 4.340 0.003 0.000 0.209 88 L C 2.883 179.791 176.870 0.062 0.000 1.094 88 L CA 1.663 56.561 54.840 0.096 0.000 0.763 88 L CB -0.642 41.456 42.059 0.066 0.000 0.908 88 L HN 0.409 nan 8.230 nan 0.000 0.437 89 A N -0.981 121.869 122.820 0.050 0.000 1.898 89 A HA -0.119 4.203 4.320 0.003 0.000 0.216 89 A C 2.246 179.827 177.584 -0.005 0.000 1.181 89 A CA 1.304 53.352 52.037 0.019 0.000 0.620 89 A CB -0.618 18.394 19.000 0.020 0.000 0.819 89 A HN 0.366 nan 8.150 nan 0.000 0.442 90 L N -0.706 120.531 121.223 0.024 0.000 2.046 90 L HA -0.203 4.138 4.340 0.003 0.000 0.208 90 L C 3.119 179.835 176.870 -0.256 0.000 1.077 90 L CA 1.031 55.852 54.840 -0.032 0.000 0.747 90 L CB -0.610 41.528 42.059 0.131 0.000 0.896 90 L HN 0.446 nan 8.230 nan 0.000 0.432 91 A N 0.104 122.847 122.820 -0.129 0.000 1.883 91 A HA -0.265 4.057 4.320 0.003 0.000 0.217 91 A C 1.900 179.363 177.584 -0.203 0.000 1.186 91 A CA 2.226 54.138 52.037 -0.210 0.000 0.624 91 A CB -0.610 18.487 19.000 0.162 0.000 0.822 91 A HN 0.353 nan 8.150 nan 0.000 0.444 92 D N -0.165 120.178 120.400 -0.095 0.000 2.117 92 D HA -0.111 4.530 4.640 0.003 0.000 0.197 92 D C 1.773 178.002 176.300 -0.118 0.000 0.987 92 D CA 1.123 55.076 54.000 -0.079 0.000 0.829 92 D CB -0.343 40.432 40.800 -0.041 0.000 0.961 92 D HN 0.525 nan 8.370 nan 0.000 0.460 93 I N -0.137 120.349 120.570 -0.139 0.000 2.226 93 I HA -0.248 3.924 4.170 0.003 0.000 0.245 93 I C 2.122 178.113 176.117 -0.209 0.000 1.100 93 I CA 0.717 61.929 61.300 -0.147 0.000 1.374 93 I CB -0.156 37.775 38.000 -0.116 0.000 1.057 93 I HN -0.061 nan 8.210 nan 0.000 0.413 94 F N 0.721 120.378 119.950 -0.488 0.000 2.084 94 F HA -0.262 4.267 4.527 0.003 0.000 0.296 94 F C 2.865 178.428 175.800 -0.395 0.000 1.111 94 F CA 1.910 59.563 58.000 -0.578 0.000 1.224 94 F CB -0.423 37.829 39.000 -1.246 0.000 0.991 94 F HN -0.085 nan 8.300 nan 0.000 0.471 95 S N -0.148 115.475 115.700 -0.130 0.000 2.380 95 S HA -0.286 4.186 4.470 0.003 0.000 0.229 95 S C 1.933 176.443 174.600 -0.149 0.000 1.043 95 S CA 2.052 60.203 58.200 -0.082 0.000 1.038 95 S CB -0.462 62.715 63.200 -0.038 0.000 0.872 95 S HN 0.590 nan 8.310 nan 0.000 0.456 96 E N 0.070 120.174 120.200 -0.159 0.000 2.152 96 E HA -0.061 4.290 4.350 0.003 0.000 0.192 96 E C 2.085 178.576 176.600 -0.181 0.000 0.983 96 E CA 0.926 57.242 56.400 -0.141 0.000 0.818 96 E CB -0.177 29.455 29.700 -0.114 0.000 0.758 96 E HN 0.573 nan 8.360 nan 0.000 0.467 97 M N 1.120 120.563 119.600 -0.263 0.000 2.117 97 M HA -0.121 4.360 4.480 0.003 0.000 0.262 97 M C 1.956 178.075 176.300 -0.302 0.000 1.065 97 M CA 1.391 56.517 55.300 -0.290 0.000 1.114 97 M CB 0.098 32.471 32.600 -0.379 0.000 1.361 97 M HN 0.116 nan 8.290 nan 0.000 0.408 98 V N -1.171 118.510 119.914 -0.389 0.000 3.623 98 V HA -0.023 4.099 4.120 0.003 0.000 0.274 98 V C 0.595 176.596 176.094 -0.156 0.000 1.244 98 V CA 0.606 62.736 62.300 -0.284 0.000 1.182 98 V CB -1.247 30.390 31.823 -0.310 0.000 0.925 98 V HN 0.602 nan 8.190 nan 0.000 0.462 99 Q N 0.905 120.620 119.800 -0.142 0.000 2.135 99 Q HA 0.467 4.808 4.340 0.003 0.000 0.231 99 Q C 1.317 177.261 176.000 -0.094 0.000 0.817 99 Q CA 0.222 55.968 55.803 -0.096 0.000 1.073 99 Q CB 1.088 29.780 28.738 -0.076 0.000 1.176 99 Q HN 0.797 nan 8.270 nan 0.000 0.478 100 G N 1.244 109.977 108.800 -0.111 0.000 2.143 100 G HA2 -0.282 3.679 3.960 0.003 0.000 0.249 100 G HA3 -0.282 3.679 3.960 0.003 0.000 0.249 100 G C -0.036 174.811 174.900 -0.089 0.000 0.981 100 G CA -0.204 44.837 45.100 -0.098 0.000 0.665 100 G HN 0.337 nan 8.290 nan 0.000 0.528 101 Q N 0.264 120.006 119.800 -0.097 0.000 2.288 101 Q HA 0.410 4.751 4.340 0.003 0.000 0.254 101 Q C 0.052 176.000 176.000 -0.086 0.000 0.932 101 Q CA -0.074 55.678 55.803 -0.084 0.000 0.902 101 Q CB 1.205 29.893 28.738 -0.084 0.000 1.203 101 Q HN 0.514 nan 8.270 nan 0.000 0.415 102 E N 2.152 122.312 120.200 -0.067 0.000 2.259 102 E HA 0.236 4.588 4.350 0.003 0.000 0.281 102 E C -0.868 175.698 176.600 -0.056 0.000 1.027 102 E CA -0.136 56.228 56.400 -0.060 0.000 0.838 102 E CB 0.840 30.512 29.700 -0.046 0.000 1.066 102 E HN 0.488 nan 8.360 nan 0.000 0.401 103 N N 3.774 122.440 118.700 -0.057 0.000 2.718 103 N HA 0.120 4.861 4.740 0.003 0.000 0.260 103 N C -2.447 173.036 175.510 -0.044 0.000 1.089 103 N CA -1.197 51.823 53.050 -0.050 0.000 1.021 103 N CB 1.363 39.813 38.487 -0.061 0.000 1.618 103 N HN 0.110 nan 8.380 nan 0.000 0.554 104 P HA -0.089 nan 4.420 nan 0.000 0.221 104 P C 0.855 178.142 177.300 -0.023 0.000 1.145 104 P CA 0.856 63.942 63.100 -0.024 0.000 0.795 104 P CB 0.212 31.902 31.700 -0.016 0.000 0.775 105 A N -0.463 122.341 122.820 -0.027 0.000 2.172 105 A HA -0.203 4.119 4.320 0.003 0.000 0.216 105 A C 2.077 179.644 177.584 -0.028 0.000 1.154 105 A CA 1.057 53.080 52.037 -0.023 0.000 0.701 105 A CB -0.999 17.985 19.000 -0.027 0.000 0.789 105 A HN 0.239 nan 8.150 nan 0.000 0.465 106 Q N -0.322 119.453 119.800 -0.042 0.000 2.364 106 Q HA -0.137 4.205 4.340 0.003 0.000 0.207 106 Q C 1.670 177.656 176.000 -0.024 0.000 0.970 106 Q CA 1.272 57.044 55.803 -0.050 0.000 0.888 106 Q CB -0.150 28.542 28.738 -0.078 0.000 0.951 106 Q HN 0.657 nan 8.270 nan 0.000 0.469 107 K N 0.517 120.908 120.400 -0.015 0.000 2.152 107 K HA -0.158 4.164 4.320 0.003 0.000 0.206 107 K C 1.471 178.080 176.600 0.015 0.000 1.048 107 K CA 0.938 57.224 56.287 -0.001 0.000 0.933 107 K CB 0.136 32.637 32.500 0.001 0.000 0.721 107 K HN 0.133 nan 8.250 nan 0.000 0.447 108 E N 0.312 120.523 120.200 0.018 0.000 2.511 108 E HA -0.082 4.269 4.350 0.003 0.000 0.196 108 E C 1.236 177.873 176.600 0.062 0.000 1.066 108 E CA 0.492 56.913 56.400 0.035 0.000 0.871 108 E CB 0.150 29.868 29.700 0.030 0.000 0.863 108 E HN 0.148 nan 8.360 nan 0.000 0.520 109 L N -0.425 120.837 121.223 0.065 0.000 2.509 109 L HA 0.140 4.482 4.340 0.003 0.000 0.222 109 L C 1.450 178.389 176.870 0.116 0.000 1.123 109 L CA 1.027 55.943 54.840 0.125 0.000 0.856 109 L CB -0.913 41.218 42.059 0.119 0.000 0.985 109 L HN 0.177 nan 8.230 nan 0.000 0.456 110 G N 0.081 108.921 108.800 0.067 0.000 2.583 110 G HA2 -0.403 3.559 3.960 0.003 0.000 0.292 110 G HA3 -0.403 3.559 3.960 0.003 0.000 0.292 110 G C 1.030 175.951 174.900 0.035 0.000 1.203 110 G CA 0.473 45.605 45.100 0.053 0.000 0.987 110 G HN 0.302 nan 8.290 nan 0.000 0.554 111 E N 0.884 121.104 120.200 0.033 0.000 2.268 111 E HA 0.150 4.502 4.350 0.003 0.000 0.195 111 E C 2.892 179.472 176.600 -0.034 0.000 0.995 111 E CA 0.995 57.397 56.400 0.003 0.000 0.836 111 E CB -0.272 29.476 29.700 0.079 0.000 0.763 111 E HN 0.769 nan 8.360 nan 0.000 0.491 112 A N 1.411 124.235 122.820 0.007 0.000 2.084 112 A HA -0.282 4.040 4.320 0.003 0.000 0.221 112 A C 1.955 179.622 177.584 0.137 0.000 1.161 112 A CA 1.430 53.551 52.037 0.139 0.000 0.653 112 A CB -0.481 18.725 19.000 0.343 0.000 0.802 112 A HN 0.270 nan 8.150 nan 0.000 0.457 113 E N -0.123 120.100 120.200 0.038 0.000 2.265 113 E HA -0.135 4.217 4.350 0.003 0.000 0.196 113 E C 1.504 178.046 176.600 -0.097 0.000 0.996 113 E CA 0.608 56.986 56.400 -0.037 0.000 0.832 113 E CB -0.207 29.463 29.700 -0.051 0.000 0.756 113 E HN 0.716 nan 8.360 nan 0.000 0.491 114 L N 0.505 121.661 121.223 -0.111 0.000 2.456 114 L HA -0.102 4.239 4.340 0.003 0.000 0.224 114 L C 1.737 178.562 176.870 -0.075 0.000 1.148 114 L CA 0.406 55.148 54.840 -0.163 0.000 0.825 114 L CB -0.097 41.854 42.059 -0.180 0.000 0.937 114 L HN 0.242 nan 8.230 nan 0.000 0.450 115 L N -0.686 120.519 121.223 -0.030 0.000 2.629 115 L HA 0.142 4.483 4.340 0.003 0.000 0.230 115 L C 2.439 179.247 176.870 -0.103 0.000 1.151 115 L CA -0.173 54.663 54.840 -0.007 0.000 0.924 115 L CB -0.373 41.756 42.059 0.117 0.000 1.137 115 L HN 0.140 nan 8.230 nan 0.000 0.457 116 A N 0.863 123.603 122.820 -0.134 0.000 1.986 116 A HA -0.192 4.129 4.320 0.003 0.000 0.220 116 A C 2.288 179.817 177.584 -0.091 0.000 1.171 116 A CA 1.869 53.814 52.037 -0.154 0.000 0.640 116 A CB -0.825 18.099 19.000 -0.126 0.000 0.811 116 A HN 0.470 nan 8.150 nan 0.000 0.451 117 G N -0.537 108.250 108.800 -0.023 0.000 2.625 117 G HA2 0.019 3.981 3.960 0.003 0.000 0.214 117 G HA3 0.019 3.981 3.960 0.003 0.000 0.214 117 G C 1.362 176.324 174.900 0.103 0.000 1.132 117 G CA 1.183 46.305 45.100 0.036 0.000 0.782 117 G HN 1.085 nan 8.290 nan 0.000 0.538 118 V N -1.944 118.026 119.914 0.094 0.000 3.217 118 V HA 0.344 4.465 4.120 0.003 0.000 0.264 118 V C 2.617 178.758 176.094 0.079 0.000 1.135 118 V CA 1.302 63.720 62.300 0.195 0.000 1.142 118 V CB -0.282 31.622 31.823 0.135 0.000 0.754 118 V HN 0.275 nan 8.190 nan 0.000 0.484 119 A N 0.851 123.646 122.820 -0.041 0.000 2.076 119 A HA -0.143 4.179 4.320 0.003 0.000 0.220 119 A C 2.167 179.675 177.584 -0.126 0.000 1.160 119 A CA 1.943 53.930 52.037 -0.084 0.000 0.653 119 A CB -0.515 18.417 19.000 -0.113 0.000 0.801 119 A HN 0.661 nan 8.150 nan 0.000 0.455 120 K N -1.587 118.675 120.400 -0.230 0.000 2.459 120 K HA 0.137 4.459 4.320 0.003 0.000 0.193 120 K C -0.862 175.337 176.600 -0.668 0.000 1.030 120 K CA 0.267 56.269 56.287 -0.475 0.000 1.026 120 K CB 0.096 32.216 32.500 -0.633 0.000 0.809 120 K HN 0.504 nan 8.250 nan 0.000 0.504 121 F N 0.514 120.455 119.950 -0.014 0.000 2.443 121 F HA 0.253 4.782 4.527 0.003 0.000 0.369 121 F C -1.943 173.855 175.800 -0.004 0.000 1.090 121 F CA -2.619 55.378 58.000 -0.005 0.000 1.129 121 F CB 1.569 40.569 39.000 0.001 0.000 1.367 121 F HN -0.189 nan 8.300 nan 0.000 0.465 122 P HA -0.230 nan 4.420 nan 0.000 0.216 122 P C 1.265 178.615 177.300 0.084 0.000 1.154 122 P CA 1.705 64.849 63.100 0.073 0.000 0.865 122 P CB 0.195 31.922 31.700 0.045 0.000 0.789 123 Q N -1.217 118.642 119.800 0.098 0.000 2.291 123 Q HA -0.102 4.239 4.340 0.003 0.000 0.206 123 Q C 1.969 178.014 176.000 0.075 0.000 0.976 123 Q CA 0.830 56.678 55.803 0.075 0.000 0.875 123 Q CB -0.201 28.575 28.738 0.063 0.000 0.927 123 Q HN 0.230 nan 8.270 nan 0.000 0.450 124 R N 0.120 120.684 120.500 0.107 0.000 2.210 124 R HA 0.038 4.379 4.340 0.003 0.000 0.203 124 R C 2.031 178.393 176.300 0.103 0.000 1.010 124 R CA 0.318 56.473 56.100 0.092 0.000 1.008 124 R CB -0.184 30.179 30.300 0.105 0.000 0.923 124 R HN 0.261 nan 8.270 nan 0.000 0.469 125 I N 1.366 121.995 120.570 0.099 0.000 2.113 125 I HA -0.312 3.860 4.170 0.003 0.000 0.242 125 I C 2.132 178.313 176.117 0.107 0.000 1.064 125 I CA 1.572 62.924 61.300 0.087 0.000 1.320 125 I CB -0.933 37.100 38.000 0.055 0.000 1.028 125 I HN 0.030 nan 8.210 nan 0.000 0.406 126 K N 0.574 121.024 120.400 0.084 0.000 2.288 126 K HA -0.056 4.265 4.320 0.003 0.000 0.201 126 K C 2.212 178.861 176.600 0.081 0.000 1.048 126 K CA 0.865 57.200 56.287 0.081 0.000 0.956 126 K CB -0.306 32.228 32.500 0.058 0.000 0.746 126 K HN 0.348 nan 8.250 nan 0.000 0.461 127 C N -0.039 119.306 119.300 0.076 0.000 2.432 127 C HA -0.113 4.349 4.460 0.003 0.000 0.277 127 C C 2.763 177.805 174.990 0.087 0.000 1.249 127 C CA 1.315 60.372 59.018 0.064 0.000 1.725 127 C CB -1.157 26.612 27.740 0.049 0.000 2.028 127 C HN 0.685 nan 8.230 nan 0.000 0.477 128 S N 1.201 116.991 115.700 0.150 0.000 2.406 128 S HA -0.149 4.322 4.470 0.003 0.000 0.228 128 S C 1.633 176.414 174.600 0.301 0.000 1.020 128 S CA 1.920 60.274 58.200 0.256 0.000 0.965 128 S CB -1.064 62.366 63.200 0.384 0.000 0.798 128 S HN 0.768 nan 8.310 nan 0.000 0.488 129 T N -0.248 114.473 114.554 0.278 0.000 3.067 129 T HA 0.189 4.541 4.350 0.003 0.000 0.261 129 T C 1.614 176.416 174.700 0.169 0.000 1.110 129 T CA 0.509 62.776 62.100 0.278 0.000 1.113 129 T CB -0.521 68.479 68.868 0.220 0.000 0.917 129 T HN 0.209 nan 8.240 nan 0.000 0.499 130 L N 2.432 123.704 121.223 0.082 0.000 1.997 130 L HA -0.025 4.317 4.340 0.003 0.000 0.216 130 L C 2.791 179.633 176.870 -0.047 0.000 1.074 130 L CA 2.087 56.939 54.840 0.019 0.000 0.763 130 L CB -1.455 40.604 42.059 -0.000 0.000 0.890 130 L HN 0.369 nan 8.230 nan 0.000 0.434 131 A N -1.513 121.208 122.820 -0.166 0.000 1.902 131 A HA -0.248 4.073 4.320 0.003 0.000 0.217 131 A C 2.069 179.443 177.584 -0.350 0.000 1.181 131 A CA 1.840 53.665 52.037 -0.355 0.000 0.623 131 A CB -1.379 17.247 19.000 -0.623 0.000 0.818 131 A HN 0.674 nan 8.150 nan 0.000 0.443 132 W N 0.351 121.507 121.300 -0.240 0.000 2.342 132 W HA -0.133 4.529 4.660 0.003 0.000 0.297 132 W C 2.174 178.635 176.519 -0.096 0.000 1.213 132 W CA 1.423 58.650 57.345 -0.198 0.000 1.251 132 W CB -0.454 28.860 29.460 -0.245 0.000 1.136 132 W HN 0.456 nan 8.180 nan 0.000 0.526 133 N N -0.321 118.458 118.700 0.132 0.000 2.354 133 N HA -0.027 4.714 4.740 0.003 0.000 0.179 133 N C 1.794 177.330 175.510 0.042 0.000 1.021 133 N CA 0.750 53.852 53.050 0.088 0.000 0.887 133 N CB -0.336 38.196 38.487 0.076 0.000 0.974 133 N HN 0.074 nan 8.380 nan 0.000 0.437 134 A N 1.030 123.850 122.820 0.000 0.000 2.014 134 A HA -0.034 4.288 4.320 0.003 0.000 0.218 134 A C 2.062 179.644 177.584 -0.004 0.000 1.163 134 A CA 0.629 52.660 52.037 -0.009 0.000 0.652 134 A CB -0.277 18.701 19.000 -0.036 0.000 0.808 134 A HN 0.188 nan 8.150 nan 0.000 0.449 135 L N -0.040 121.167 121.223 -0.026 0.000 2.023 135 L HA -0.048 4.294 4.340 0.003 0.000 0.205 135 L C 2.142 179.055 176.870 0.072 0.000 1.073 135 L CA 2.050 56.891 54.840 0.002 0.000 0.745 135 L CB -0.629 41.398 42.059 -0.054 0.000 0.900 135 L HN 0.284 nan 8.230 nan 0.000 0.435 136 K N -0.432 120.018 120.400 0.084 0.000 2.089 136 K HA -0.262 4.060 4.320 0.003 0.000 0.210 136 K C 2.006 178.645 176.600 0.065 0.000 1.048 136 K CA 2.065 58.403 56.287 0.084 0.000 0.926 136 K CB -0.144 32.405 32.500 0.081 0.000 0.714 136 K HN 0.337 nan 8.250 nan 0.000 0.448 137 E N 0.265 120.499 120.200 0.056 0.000 2.072 137 E HA -0.118 4.234 4.350 0.003 0.000 0.191 137 E C 1.862 178.499 176.600 0.061 0.000 0.985 137 E CA 1.200 57.628 56.400 0.047 0.000 0.801 137 E CB -0.153 29.570 29.700 0.039 0.000 0.750 137 E HN 0.339 nan 8.360 nan 0.000 0.452 138 A N 0.564 123.439 122.820 0.091 0.000 1.883 138 A HA -0.199 4.123 4.320 0.003 0.000 0.217 138 A C 2.246 179.952 177.584 0.205 0.000 1.186 138 A CA 1.364 53.497 52.037 0.160 0.000 0.624 138 A CB -0.709 18.399 19.000 0.179 0.000 0.822 138 A HN 0.216 nan 8.150 nan 0.000 0.444 139 I N 0.066 120.745 120.570 0.182 0.000 2.142 139 I HA -0.272 3.899 4.170 0.003 0.000 0.240 139 I C 2.327 178.382 176.117 -0.103 0.000 1.078 139 I CA 1.945 63.267 61.300 0.036 0.000 1.343 139 I CB -0.216 37.840 38.000 0.094 0.000 1.046 139 I HN 0.498 nan 8.210 nan 0.000 0.405 140 K N 1.605 121.989 120.400 -0.026 0.000 2.616 140 K HA 0.006 4.328 4.320 0.003 0.000 0.192 140 K C 0.368 176.942 176.600 -0.043 0.000 1.031 140 K CA 0.057 56.321 56.287 -0.038 0.000 1.004 140 K CB 0.014 32.510 32.500 -0.006 0.000 0.810 140 K HN 0.159 nan 8.250 nan 0.000 0.497 141 R N 0.000 120.472 120.500 -0.046 0.000 2.786 141 R HA 0.000 4.342 4.340 0.003 0.000 0.208 141 R CA 0.000 56.084 56.100 -0.027 0.000 0.921 141 R CB 0.000 30.264 30.300 -0.061 0.000 0.687 141 R HN 0.000 nan 8.270 nan 0.000 0.535