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 1jke_1_D DATA FIRST_RESID 1 DATA SEQUENCE MIALIQRVTR ASVTVEGEVT GEIGAGLLVL LGVEKDDDEQ KANRLCERVL DATA SEQUENCE GYRIFSDAEG KMNLNVQQAG GSVLVVSQFT LAADTERGMR PSFSKGASPD DATA SEQUENCE RAEALYDYFV ERCRQQEMNT QTGRFAADMQ VSLVNDGPVT FWLQV 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 0.000 176.206 176.300 -0.157 0.000 1.140 1 M CA 0.000 55.246 55.300 -0.090 0.000 0.988 1 M CB 0.000 32.556 32.600 -0.073 0.000 1.302 2 I N 2.639 123.050 120.570 -0.264 0.000 2.569 2 I HA 0.826 4.996 4.170 -0.000 0.000 0.296 2 I C -0.462 175.363 176.117 -0.487 0.000 1.028 2 I CA -0.711 60.312 61.300 -0.462 0.000 1.082 2 I CB 2.208 39.822 38.000 -0.644 0.000 1.264 2 I HN 0.720 nan 8.210 nan 0.000 0.429 3 A N 6.800 129.306 122.820 -0.522 0.000 2.375 3 A HA 0.538 4.858 4.320 -0.000 0.000 0.291 3 A C -1.172 176.186 177.584 -0.376 0.000 1.160 3 A CA -0.428 51.379 52.037 -0.384 0.000 0.747 3 A CB 1.142 19.991 19.000 -0.252 0.000 1.170 3 A HN 0.600 nan 8.150 nan 0.000 0.458 4 L N 5.932 126.971 121.223 -0.308 0.000 2.261 4 L HA 0.583 4.923 4.340 -0.000 0.000 0.289 4 L C -0.372 176.467 176.870 -0.051 0.000 1.059 4 L CA -0.217 54.525 54.840 -0.163 0.000 0.816 4 L CB 0.209 42.208 42.059 -0.100 0.000 1.191 4 L HN 0.716 nan 8.230 nan 0.000 0.431 5 I N 2.531 123.109 120.570 0.012 0.000 2.460 5 I HA 0.537 4.707 4.170 -0.000 0.000 0.298 5 I C -0.865 175.304 176.117 0.086 0.000 0.989 5 I CA -0.712 60.626 61.300 0.064 0.000 1.173 5 I CB 2.050 40.108 38.000 0.096 0.000 1.338 5 I HN 0.597 nan 8.210 nan 0.000 0.456 6 Q N 4.565 124.409 119.800 0.073 0.000 2.337 6 Q HA 0.439 4.779 4.340 -0.000 0.000 0.270 6 Q C -1.026 175.004 176.000 0.050 0.000 1.043 6 Q CA -0.845 54.985 55.803 0.045 0.000 0.794 6 Q CB 3.131 31.886 28.738 0.028 0.000 1.281 6 Q HN 0.607 nan 8.270 nan 0.000 0.446 7 R N 1.987 122.485 120.500 -0.003 0.000 2.347 7 R HA 0.366 4.706 4.340 -0.000 0.000 0.304 7 R C -0.523 175.787 176.300 0.017 0.000 1.072 7 R CA -0.141 55.924 56.100 -0.059 0.000 0.980 7 R CB 0.419 30.575 30.300 -0.241 0.000 0.986 7 R HN 0.504 nan 8.270 nan 0.000 0.448 8 V N 0.937 120.907 119.914 0.094 0.000 3.001 8 V HA 0.465 4.585 4.120 -0.000 0.000 0.314 8 V C 0.639 176.801 176.094 0.114 0.000 1.099 8 V CA -0.272 62.081 62.300 0.088 0.000 0.989 8 V CB 1.882 33.755 31.823 0.084 0.000 1.040 8 V HN 0.892 nan 8.190 nan 0.000 0.434 9 T N -1.006 113.596 114.554 0.081 0.000 3.037 9 T HA 0.346 4.696 4.350 -0.000 0.000 0.251 9 T C 0.560 175.300 174.700 0.067 0.000 1.079 9 T CA 0.596 62.743 62.100 0.078 0.000 1.067 9 T CB -0.228 68.675 68.868 0.057 0.000 0.948 9 T HN 1.215 nan 8.240 nan 0.000 0.496 10 R N -0.549 119.988 120.500 0.062 0.000 2.739 10 R HA 0.712 5.052 4.340 -0.000 0.000 0.266 10 R C -2.212 174.118 176.300 0.051 0.000 1.044 10 R CA -0.998 55.134 56.100 0.053 0.000 0.885 10 R CB 0.609 30.934 30.300 0.041 0.000 1.260 10 R HN 0.240 nan 8.270 nan 0.000 0.477 11 A N 0.883 123.733 122.820 0.049 0.000 2.594 11 A HA 0.786 5.106 4.320 -0.000 0.000 0.296 11 A C -1.324 176.286 177.584 0.044 0.000 1.061 11 A CA -0.181 51.884 52.037 0.047 0.000 0.689 11 A CB 1.918 20.953 19.000 0.057 0.000 1.280 11 A HN 1.348 nan 8.150 nan 0.000 0.406 12 S N -0.359 115.365 115.700 0.039 0.000 2.550 12 S HA 0.784 5.254 4.470 -0.000 0.000 0.270 12 S C -1.254 173.367 174.600 0.035 0.000 1.145 12 S CA -0.704 57.518 58.200 0.037 0.000 0.852 12 S CB 1.375 64.593 63.200 0.031 0.000 1.119 12 S HN 1.463 nan 8.310 nan 0.000 0.465 13 V N 2.029 121.966 119.914 0.038 0.000 2.540 13 V HA 0.846 4.966 4.120 -0.000 0.000 0.302 13 V C 0.062 176.173 176.094 0.028 0.000 1.035 13 V CA -0.284 62.036 62.300 0.034 0.000 0.873 13 V CB 1.681 33.531 31.823 0.045 0.000 0.992 13 V HN 1.211 nan 8.190 nan 0.000 0.428 14 T N 1.109 115.674 114.554 0.019 0.000 2.907 14 T HA 0.810 5.160 4.350 -0.000 0.000 0.292 14 T C -0.996 173.709 174.700 0.009 0.000 1.043 14 T CA -0.798 61.312 62.100 0.015 0.000 1.003 14 T CB 1.947 70.822 68.868 0.012 0.000 1.084 14 T HN 0.309 nan 8.240 nan 0.000 0.483 15 V N 2.610 122.529 119.914 0.008 0.000 2.376 15 V HA 0.423 4.543 4.120 -0.000 0.000 0.287 15 V C 0.154 176.248 176.094 0.001 0.000 1.015 15 V CA -0.688 61.613 62.300 0.001 0.000 0.834 15 V CB 0.613 32.439 31.823 0.004 0.000 1.001 15 V HN 1.157 nan 8.190 nan 0.000 0.428 16 E N 3.687 123.885 120.200 -0.004 0.000 2.389 16 E HA -0.287 4.063 4.350 -0.000 0.000 0.243 16 E C 1.252 177.853 176.600 0.001 0.000 1.154 16 E CA 0.605 57.003 56.400 -0.003 0.000 0.723 16 E CB -1.259 28.439 29.700 -0.003 0.000 1.261 16 E HN 1.501 nan 8.360 nan 0.000 0.390 17 G N 0.057 108.859 108.800 0.002 0.000 2.205 17 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.261 17 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.261 17 G C 0.051 174.956 174.900 0.008 0.000 0.980 17 G CA 0.581 45.684 45.100 0.005 0.000 0.632 17 G HN 0.341 nan 8.290 nan 0.000 0.533 18 E N 0.758 120.963 120.200 0.009 0.000 2.174 18 E HA 0.555 4.905 4.350 -0.000 0.000 0.282 18 E C 0.565 177.175 176.600 0.017 0.000 0.992 18 E CA -0.610 55.797 56.400 0.013 0.000 0.803 18 E CB 1.319 31.026 29.700 0.013 0.000 1.090 18 E HN 0.310 nan 8.360 nan 0.000 0.396 19 V N 4.925 124.850 119.914 0.019 0.000 2.529 19 V HA 0.057 4.177 4.120 -0.000 0.000 0.292 19 V C 1.383 177.494 176.094 0.028 0.000 1.028 19 V CA 1.209 63.523 62.300 0.023 0.000 1.074 19 V CB 0.796 32.632 31.823 0.022 0.000 0.958 19 V HN 1.002 nan 8.190 nan 0.000 0.481 20 T N 0.767 115.342 114.554 0.036 0.000 2.969 20 T HA 0.409 4.759 4.350 -0.000 0.000 0.250 20 T C 0.614 175.345 174.700 0.052 0.000 1.021 20 T CA 0.456 62.584 62.100 0.045 0.000 1.003 20 T CB 0.656 69.558 68.868 0.055 0.000 1.040 20 T HN 0.998 nan 8.240 nan 0.000 0.492 21 G N 0.080 108.910 108.800 0.050 0.000 2.732 21 G HA2 0.564 4.524 3.960 -0.000 0.000 0.296 21 G HA3 0.564 4.524 3.960 -0.000 0.000 0.296 21 G C -2.192 172.735 174.900 0.045 0.000 1.448 21 G CA -0.658 44.473 45.100 0.052 0.000 0.911 21 G HN 0.361 nan 8.290 nan 0.000 0.528 22 E N 0.399 120.623 120.200 0.040 0.000 2.354 22 E HA 0.596 4.946 4.350 -0.000 0.000 0.283 22 E C -1.203 175.418 176.600 0.036 0.000 0.938 22 E CA -0.876 55.546 56.400 0.037 0.000 0.777 22 E CB 2.369 32.087 29.700 0.030 0.000 1.222 22 E HN 0.834 nan 8.360 nan 0.000 0.423 23 I N -0.002 120.592 120.570 0.040 0.000 3.191 23 I HA 0.836 5.006 4.170 -0.000 0.000 0.313 23 I C 0.223 176.364 176.117 0.041 0.000 1.193 23 I CA -0.866 60.458 61.300 0.039 0.000 0.968 23 I CB 1.859 39.887 38.000 0.047 0.000 1.262 23 I HN 0.565 nan 8.210 nan 0.000 0.456 24 G N 1.160 109.983 108.800 0.037 0.000 3.329 24 G HA2 0.638 4.598 3.960 -0.000 0.000 0.180 24 G HA3 0.638 4.598 3.960 -0.000 0.000 0.180 24 G C 0.020 174.956 174.900 0.059 0.000 1.640 24 G CA -0.135 44.990 45.100 0.041 0.000 1.018 24 G HN 1.011 nan 8.290 nan 0.000 0.581 25 A N -1.172 121.685 122.820 0.062 0.000 2.462 25 A HA 0.620 4.940 4.320 -0.000 0.000 0.243 25 A C 0.818 178.469 177.584 0.112 0.000 1.076 25 A CA 1.147 53.246 52.037 0.103 0.000 0.773 25 A CB -0.189 18.869 19.000 0.095 0.000 1.010 25 A HN 2.196 nan 8.150 nan 0.000 0.493 26 G N -0.069 108.867 108.800 0.227 0.000 2.491 26 G HA2 0.363 4.323 3.960 -0.000 0.000 0.183 26 G HA3 0.363 4.323 3.960 -0.000 0.000 0.183 26 G C -1.376 173.763 174.900 0.399 0.000 1.221 26 G CA -0.517 44.731 45.100 0.246 0.000 0.996 26 G HN 0.959 nan 8.290 nan 0.000 0.474 27 L N 0.527 121.921 121.223 0.284 0.000 2.386 27 L HA 0.689 5.029 4.340 -0.000 0.000 0.271 27 L C -0.879 176.086 176.870 0.158 0.000 0.993 27 L CA -0.919 54.069 54.840 0.248 0.000 0.819 27 L CB 2.044 44.268 42.059 0.275 0.000 1.294 27 L HN 0.594 nan 8.230 nan 0.000 0.414 28 L N 4.305 125.602 121.223 0.124 0.000 2.264 28 L HA 0.534 4.874 4.340 -0.000 0.000 0.289 28 L C -0.781 176.142 176.870 0.088 0.000 1.044 28 L CA -0.072 54.825 54.840 0.096 0.000 0.807 28 L CB 1.524 43.626 42.059 0.072 0.000 1.192 28 L HN 0.282 nan 8.230 nan 0.000 0.425 29 V N 7.062 127.031 119.914 0.092 0.000 2.334 29 V HA 0.363 4.483 4.120 -0.000 0.000 0.281 29 V C 0.063 176.172 176.094 0.024 0.000 1.016 29 V CA -0.512 61.827 62.300 0.064 0.000 0.832 29 V CB 1.225 33.119 31.823 0.119 0.000 0.999 29 V HN 0.615 nan 8.190 nan 0.000 0.439 30 L N 5.806 127.013 121.223 -0.027 0.000 2.260 30 L HA 0.478 4.818 4.340 -0.000 0.000 0.289 30 L C -0.431 176.358 176.870 -0.135 0.000 1.057 30 L CA -0.402 54.408 54.840 -0.049 0.000 0.811 30 L CB 1.355 43.389 42.059 -0.041 0.000 1.184 30 L HN 0.472 nan 8.230 nan 0.000 0.429 31 L N 3.491 124.633 121.223 -0.136 0.000 2.282 31 L HA 0.670 5.010 4.340 -0.000 0.000 0.288 31 L C 0.229 176.968 176.870 -0.217 0.000 1.033 31 L CA 0.124 54.820 54.840 -0.240 0.000 0.807 31 L CB 1.543 43.441 42.059 -0.269 0.000 1.209 31 L HN 0.501 nan 8.230 nan 0.000 0.423 32 G N 4.924 113.566 108.800 -0.263 0.000 2.502 32 G HA2 0.544 4.504 3.960 -0.000 0.000 0.311 32 G HA3 0.544 4.504 3.960 -0.000 0.000 0.311 32 G C -1.228 173.544 174.900 -0.212 0.000 1.270 32 G CA -0.411 44.552 45.100 -0.228 0.000 0.948 32 G HN 0.447 nan 8.290 nan 0.000 0.487 33 V N 2.992 122.773 119.914 -0.222 0.000 2.432 33 V HA 0.254 4.373 4.120 -0.000 0.000 0.275 33 V C 0.317 176.348 176.094 -0.106 0.000 1.043 33 V CA -0.477 61.731 62.300 -0.154 0.000 0.925 33 V CB 1.121 32.858 31.823 -0.143 0.000 0.985 33 V HN 0.750 nan 8.190 nan 0.000 0.466 34 E N 2.950 123.116 120.200 -0.056 0.000 2.250 34 E HA 0.265 4.615 4.350 -0.000 0.000 0.269 34 E C 0.677 177.277 176.600 -0.001 0.000 1.018 34 E CA -0.675 55.718 56.400 -0.012 0.000 0.873 34 E CB 1.626 31.328 29.700 0.004 0.000 1.134 34 E HN 0.544 nan 8.360 nan 0.000 0.403 35 K N 1.180 121.592 120.400 0.021 0.000 2.077 35 K HA -0.233 4.087 4.320 -0.000 0.000 0.213 35 K C 0.446 177.053 176.600 0.012 0.000 1.051 35 K CA 1.936 58.237 56.287 0.024 0.000 0.929 35 K CB 0.105 32.627 32.500 0.037 0.000 0.715 35 K HN 0.421 nan 8.250 nan 0.000 0.451 36 D N 0.865 121.271 120.400 0.009 0.000 2.342 36 D HA 0.039 4.679 4.640 -0.000 0.000 0.221 36 D C -0.445 175.851 176.300 -0.006 0.000 1.101 36 D CA 0.076 54.077 54.000 0.003 0.000 0.837 36 D CB 0.030 40.834 40.800 0.007 0.000 0.938 36 D HN 0.186 nan 8.370 nan 0.000 0.508 37 D N 1.970 122.365 120.400 -0.010 0.000 2.400 37 D HA 0.139 4.779 4.640 -0.000 0.000 0.238 37 D C 0.508 176.789 176.300 -0.032 0.000 1.157 37 D CA 0.609 54.600 54.000 -0.016 0.000 0.889 37 D CB 0.971 41.759 40.800 -0.019 0.000 1.199 37 D HN 0.172 nan 8.370 nan 0.000 0.436 38 D N -1.840 118.535 120.400 -0.040 0.000 2.752 38 D HA 0.138 4.778 4.640 -0.000 0.000 0.313 38 D C 0.482 176.710 176.300 -0.120 0.000 1.225 38 D CA -0.596 53.353 54.000 -0.084 0.000 0.976 38 D CB 0.324 41.081 40.800 -0.072 0.000 1.443 38 D HN 0.191 nan 8.370 nan 0.000 0.515 39 E N -0.601 119.454 120.200 -0.241 0.000 2.118 39 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 39 E C 1.676 178.241 176.600 -0.058 0.000 0.992 39 E CA 1.207 57.380 56.400 -0.378 0.000 0.804 39 E CB -0.063 29.262 29.700 -0.625 0.000 0.741 39 E HN 0.433 nan 8.360 nan 0.000 0.458 40 Q N 0.625 120.406 119.800 -0.033 0.000 2.124 40 Q HA -0.140 4.200 4.340 -0.000 0.000 0.202 40 Q C 2.097 178.129 176.000 0.053 0.000 0.977 40 Q CA 0.812 56.629 55.803 0.025 0.000 0.850 40 Q CB -0.091 28.652 28.738 0.008 0.000 0.901 40 Q HN 0.107 nan 8.270 nan 0.000 0.429 41 K N 0.815 121.239 120.400 0.040 0.000 2.057 41 K HA -0.063 4.257 4.320 -0.000 0.000 0.207 41 K C 2.093 178.762 176.600 0.115 0.000 1.049 41 K CA 1.168 57.490 56.287 0.057 0.000 0.931 41 K CB -0.415 32.104 32.500 0.031 0.000 0.714 41 K HN 0.172 nan 8.250 nan 0.000 0.440 42 A N 1.897 124.816 122.820 0.165 0.000 1.902 42 A HA -0.207 4.113 4.320 -0.000 0.000 0.217 42 A C 1.980 179.744 177.584 0.299 0.000 1.181 42 A CA 1.888 54.124 52.037 0.331 0.000 0.623 42 A CB -0.813 18.470 19.000 0.471 0.000 0.818 42 A HN 0.468 nan 8.150 nan 0.000 0.443 43 N N -1.049 117.793 118.700 0.237 0.000 2.069 43 N HA -0.226 4.514 4.740 -0.000 0.000 0.191 43 N C 2.052 177.612 175.510 0.083 0.000 1.031 43 N CA 1.437 54.566 53.050 0.132 0.000 0.852 43 N CB -0.159 38.402 38.487 0.123 0.000 1.018 43 N HN 0.382 nan 8.380 nan 0.000 0.423 44 R N 1.450 122.006 120.500 0.093 0.000 2.073 44 R HA -0.038 4.302 4.340 -0.000 0.000 0.234 44 R C 1.994 178.350 176.300 0.093 0.000 1.134 44 R CA 1.030 57.175 56.100 0.075 0.000 0.952 44 R CB -0.935 29.402 30.300 0.063 0.000 0.850 44 R HN 0.202 nan 8.270 nan 0.000 0.433 45 L N 0.143 121.449 121.223 0.140 0.000 2.046 45 L HA -0.143 4.197 4.340 -0.000 0.000 0.208 45 L C 2.400 179.421 176.870 0.251 0.000 1.077 45 L CA 1.962 56.907 54.840 0.174 0.000 0.747 45 L CB -1.087 41.083 42.059 0.185 0.000 0.896 45 L HN 0.444 nan 8.230 nan 0.000 0.432 46 C N -0.247 119.198 119.300 0.242 0.000 2.413 46 C HA -0.208 4.252 4.460 -0.000 0.000 0.276 46 C C 2.822 177.807 174.990 -0.008 0.000 1.236 46 C CA 1.379 60.378 59.018 -0.033 0.000 1.735 46 C CB -0.906 26.612 27.740 -0.369 0.000 2.031 46 C HN 0.746 nan 8.230 nan 0.000 0.474 47 E N -0.071 120.136 120.200 0.012 0.000 2.077 47 E HA -0.219 4.131 4.350 -0.000 0.000 0.193 47 E C 2.449 179.084 176.600 0.059 0.000 0.989 47 E CA 1.259 57.671 56.400 0.019 0.000 0.800 47 E CB -0.173 29.541 29.700 0.023 0.000 0.746 47 E HN 0.649 nan 8.360 nan 0.000 0.452 48 R N -0.029 120.518 120.500 0.079 0.000 2.092 48 R HA -0.077 4.263 4.340 -0.000 0.000 0.231 48 R C 2.478 178.850 176.300 0.119 0.000 1.119 48 R CA 1.224 57.386 56.100 0.103 0.000 0.970 48 R CB -0.242 30.092 30.300 0.055 0.000 0.864 48 R HN 0.138 nan 8.270 nan 0.000 0.440 49 V N 1.787 121.762 119.914 0.103 0.000 2.270 49 V HA -0.202 3.918 4.120 -0.000 0.000 0.245 49 V C 2.276 178.461 176.094 0.152 0.000 1.043 49 V CA 1.623 63.998 62.300 0.125 0.000 1.014 49 V CB -0.371 31.569 31.823 0.195 0.000 0.645 49 V HN 0.279 nan 8.190 nan 0.000 0.447 50 L N 0.267 121.549 121.223 0.098 0.000 2.376 50 L HA 0.024 4.364 4.340 -0.000 0.000 0.219 50 L C 2.167 179.087 176.870 0.082 0.000 1.133 50 L CA 1.241 56.122 54.840 0.068 0.000 0.816 50 L CB -0.672 41.386 42.059 -0.001 0.000 0.933 50 L HN 0.489 nan 8.230 nan 0.000 0.449 51 G N -2.293 106.574 108.800 0.112 0.000 3.044 51 G HA2 -0.069 3.891 3.960 -0.000 0.000 0.223 51 G HA3 -0.069 3.891 3.960 -0.000 0.000 0.223 51 G C 0.083 175.066 174.900 0.137 0.000 1.123 51 G CA -0.313 44.847 45.100 0.099 0.000 0.765 51 G HN 0.058 nan 8.290 nan 0.000 0.546 52 Y N 2.396 122.716 120.300 0.033 0.000 2.650 52 Y HA 0.186 4.736 4.550 -0.000 0.000 0.331 52 Y C 1.028 176.949 175.900 0.035 0.000 1.165 52 Y CA -0.429 57.667 58.100 -0.007 0.000 1.473 52 Y CB 0.380 38.814 38.460 -0.043 0.000 1.224 52 Y HN -0.013 nan 8.280 nan 0.000 0.533 53 R N 7.691 128.010 120.500 -0.302 0.000 2.893 53 R HA 0.181 4.521 4.340 -0.000 0.000 0.243 53 R C 0.488 176.696 176.300 -0.152 0.000 1.481 53 R CA 0.125 56.139 56.100 -0.143 0.000 1.250 53 R CB -0.439 29.761 30.300 -0.167 0.000 1.213 53 R HN 0.766 nan 8.270 nan 0.000 0.609 54 I N -2.706 117.866 120.570 0.003 0.000 4.102 54 I HA 0.329 4.499 4.170 -0.000 0.000 0.325 54 I C -0.699 175.309 176.117 -0.183 0.000 1.471 54 I CA -0.446 60.814 61.300 -0.066 0.000 1.133 54 I CB 0.425 38.427 38.000 0.003 0.000 1.184 54 I HN 0.017 nan 8.210 nan 0.000 0.451 55 F N 1.526 121.503 119.950 0.046 0.000 2.425 55 F HA 0.518 5.045 4.527 -0.000 0.000 0.331 55 F C 1.020 176.837 175.800 0.029 0.000 1.085 55 F CA -0.637 57.391 58.000 0.046 0.000 1.028 55 F CB 1.668 40.691 39.000 0.038 0.000 1.177 55 F HN -0.138 nan 8.300 nan 0.000 0.487 56 S N 1.418 117.232 115.700 0.190 0.000 2.562 56 S HA 0.165 4.635 4.470 -0.000 0.000 0.281 56 S C -0.280 174.384 174.600 0.106 0.000 1.333 56 S CA -0.823 57.445 58.200 0.114 0.000 1.052 56 S CB 0.410 63.661 63.200 0.085 0.000 0.884 56 S HN 0.621 nan 8.310 nan 0.000 0.506 57 D N 1.658 122.099 120.400 0.068 0.000 2.475 57 D HA 0.548 5.188 4.640 -0.000 0.000 0.286 57 D C 1.272 177.595 176.300 0.039 0.000 1.205 57 D CA -0.281 53.749 54.000 0.049 0.000 1.092 57 D CB -0.357 40.464 40.800 0.034 0.000 1.147 57 D HN 0.370 nan 8.370 nan 0.000 0.575 58 A N -0.825 122.011 122.820 0.027 0.000 1.930 58 A HA -0.144 4.176 4.320 -0.000 0.000 0.217 58 A C 1.659 179.255 177.584 0.021 0.000 1.175 58 A CA 1.215 53.265 52.037 0.022 0.000 0.627 58 A CB -0.864 18.145 19.000 0.015 0.000 0.815 58 A HN 0.610 nan 8.150 nan 0.000 0.443 59 E N -0.781 119.431 120.200 0.020 0.000 2.359 59 E HA 0.298 4.648 4.350 -0.000 0.000 0.187 59 E C 0.864 177.477 176.600 0.021 0.000 1.081 59 E CA 0.129 56.539 56.400 0.018 0.000 0.929 59 E CB -0.355 29.354 29.700 0.014 0.000 1.086 59 E HN 0.690 nan 8.360 nan 0.000 0.462 60 G N 1.098 109.915 108.800 0.028 0.000 2.203 60 G HA2 -0.373 3.587 3.960 -0.000 0.000 0.263 60 G HA3 -0.373 3.587 3.960 -0.000 0.000 0.263 60 G C 0.273 175.192 174.900 0.031 0.000 1.012 60 G CA 0.776 45.895 45.100 0.032 0.000 0.749 60 G HN 0.432 nan 8.290 nan 0.000 0.512 61 K N -0.208 120.210 120.400 0.030 0.000 2.159 61 K HA 0.827 5.147 4.320 -0.000 0.000 0.266 61 K C 0.438 177.058 176.600 0.033 0.000 0.975 61 K CA -0.179 56.124 56.287 0.026 0.000 0.865 61 K CB 0.999 33.510 32.500 0.018 0.000 1.087 61 K HN 0.679 nan 8.250 nan 0.000 0.446 62 M N 3.759 123.376 119.600 0.029 0.000 2.628 62 M HA 0.064 4.544 4.480 -0.000 0.000 0.326 62 M C -0.406 175.900 176.300 0.010 0.000 1.613 62 M CA 0.574 55.891 55.300 0.028 0.000 1.387 62 M CB -0.232 32.384 32.600 0.026 0.000 1.761 62 M HN 0.795 nan 8.290 nan 0.000 0.459 63 N N 3.578 122.295 118.700 0.029 0.000 1.941 63 N HA 0.238 4.978 4.740 -0.000 0.000 0.229 63 N C -0.842 174.683 175.510 0.025 0.000 1.397 63 N CA 0.091 53.145 53.050 0.008 0.000 0.824 63 N CB 0.782 39.273 38.487 0.007 0.000 1.083 63 N HN 0.467 nan 8.380 nan 0.000 0.488 64 L N 1.960 123.234 121.223 0.083 0.000 2.334 64 L HA 0.418 4.758 4.340 -0.000 0.000 0.272 64 L C 0.124 177.100 176.870 0.176 0.000 1.020 64 L CA -1.019 53.877 54.840 0.093 0.000 0.812 64 L CB 1.332 43.439 42.059 0.080 0.000 1.264 64 L HN 0.058 nan 8.230 nan 0.000 0.439 65 N N 0.097 118.854 118.700 0.095 0.000 2.413 65 N HA 0.131 4.871 4.740 -0.000 0.000 0.266 65 N C 0.498 175.975 175.510 -0.055 0.000 1.238 65 N CA -0.804 52.330 53.050 0.139 0.000 0.972 65 N CB 0.777 39.307 38.487 0.072 0.000 1.210 65 N HN 0.326 nan 8.380 nan 0.000 0.547 66 V N -0.073 119.779 119.914 -0.102 0.000 2.469 66 V HA -0.274 3.846 4.120 -0.000 0.000 0.251 66 V C 1.927 177.810 176.094 -0.352 0.000 1.064 66 V CA 1.973 63.955 62.300 -0.529 0.000 1.066 66 V CB -0.843 30.888 31.823 -0.153 0.000 0.667 66 V HN 0.675 nan 8.190 nan 0.000 0.461 67 Q N -0.848 118.851 119.800 -0.168 0.000 2.079 67 Q HA -0.238 4.102 4.340 -0.000 0.000 0.200 67 Q C 2.262 178.185 176.000 -0.128 0.000 0.974 67 Q CA 1.895 57.623 55.803 -0.125 0.000 0.840 67 Q CB -0.238 28.457 28.738 -0.073 0.000 0.898 67 Q HN 0.697 nan 8.270 nan 0.000 0.430 68 Q N 0.377 120.108 119.800 -0.115 0.000 2.167 68 Q HA -0.061 4.279 4.340 -0.000 0.000 0.202 68 Q C 1.903 177.834 176.000 -0.115 0.000 0.970 68 Q CA 1.184 56.934 55.803 -0.087 0.000 0.855 68 Q CB -0.111 28.597 28.738 -0.049 0.000 0.911 68 Q HN 0.356 nan 8.270 nan 0.000 0.438 69 A N 0.292 122.985 122.820 -0.212 0.000 2.206 69 A HA 0.217 4.537 4.320 -0.000 0.000 0.211 69 A C 1.499 178.959 177.584 -0.207 0.000 1.158 69 A CA 0.761 52.657 52.037 -0.235 0.000 0.761 69 A CB -0.489 18.214 19.000 -0.495 0.000 0.801 69 A HN 0.460 nan 8.150 nan 0.000 0.473 70 G N -1.525 107.160 108.800 -0.191 0.000 2.176 70 G HA2 -0.034 3.926 3.960 -0.000 0.000 0.252 70 G HA3 -0.034 3.926 3.960 -0.000 0.000 0.252 70 G C 0.645 175.457 174.900 -0.147 0.000 1.024 70 G CA 0.535 45.555 45.100 -0.134 0.000 0.755 70 G HN 1.295 nan 8.290 nan 0.000 0.507 71 G N -1.023 107.633 108.800 -0.240 0.000 2.557 71 G HA2 0.723 4.683 3.960 -0.000 0.000 0.292 71 G HA3 0.723 4.683 3.960 -0.000 0.000 0.292 71 G C 0.144 174.979 174.900 -0.109 0.000 1.237 71 G CA 0.494 45.479 45.100 -0.192 0.000 0.978 71 G HN 0.799 nan 8.290 nan 0.000 0.498 72 S N -2.058 113.618 115.700 -0.041 0.000 2.726 72 S HA 0.722 5.192 4.470 -0.000 0.000 0.308 72 S C -0.436 174.183 174.600 0.032 0.000 1.115 72 S CA -0.468 57.727 58.200 -0.009 0.000 0.965 72 S CB 1.778 64.981 63.200 0.006 0.000 1.145 72 S HN 1.251 nan 8.310 nan 0.000 0.532 73 V N 0.097 120.033 119.914 0.038 0.000 2.638 73 V HA 0.824 4.944 4.120 -0.000 0.000 0.306 73 V C -1.354 174.786 176.094 0.076 0.000 1.052 73 V CA -0.865 61.479 62.300 0.073 0.000 0.885 73 V CB 1.326 33.192 31.823 0.072 0.000 0.999 73 V HN 0.648 nan 8.190 nan 0.000 0.424 74 L N 5.840 127.121 121.223 0.098 0.000 2.319 74 L HA 0.783 5.123 4.340 -0.000 0.000 0.281 74 L C -0.569 176.378 176.870 0.128 0.000 1.005 74 L CA -0.204 54.696 54.840 0.099 0.000 0.828 74 L CB 1.640 43.751 42.059 0.087 0.000 1.227 74 L HN 0.671 nan 8.230 nan 0.000 0.415 75 V N 5.848 125.858 119.914 0.159 0.000 2.394 75 V HA 0.618 4.738 4.120 -0.000 0.000 0.282 75 V C -0.280 175.979 176.094 0.274 0.000 1.031 75 V CA -0.623 61.809 62.300 0.220 0.000 0.881 75 V CB 1.563 33.550 31.823 0.273 0.000 0.982 75 V HN 0.520 nan 8.190 nan 0.000 0.451 76 V N 3.300 123.341 119.914 0.211 0.000 2.588 76 V HA 0.408 4.528 4.120 -0.000 0.000 0.304 76 V C 0.250 176.376 176.094 0.054 0.000 1.042 76 V CA -0.501 61.885 62.300 0.144 0.000 0.877 76 V CB 2.144 34.006 31.823 0.065 0.000 0.996 76 V HN 0.896 nan 8.190 nan 0.000 0.425 77 S N 3.402 119.022 115.700 -0.134 0.000 2.533 77 S HA 0.320 4.790 4.470 -0.000 0.000 0.282 77 S C -0.333 174.201 174.600 -0.111 0.000 1.304 77 S CA 0.019 58.074 58.200 -0.242 0.000 1.063 77 S CB 0.517 63.403 63.200 -0.523 0.000 0.881 77 S HN 0.797 nan 8.310 nan 0.000 0.493 78 Q N 4.483 124.239 119.800 -0.073 0.000 2.589 78 Q HA 0.391 4.731 4.340 -0.000 0.000 0.245 78 Q C -0.718 175.315 176.000 0.054 0.000 0.931 78 Q CA -0.371 55.441 55.803 0.017 0.000 0.730 78 Q CB 0.056 28.788 28.738 -0.009 0.000 1.315 78 Q HN 0.685 nan 8.270 nan 0.000 0.469 79 F N 0.192 120.113 119.950 -0.050 0.000 2.216 79 F HA -0.148 4.379 4.527 0.000 0.000 0.300 79 F C 2.275 178.194 175.800 0.198 0.000 1.085 79 F CA 1.915 59.937 58.000 0.036 0.000 1.326 79 F CB -0.336 38.631 39.000 -0.055 0.000 1.027 79 F HN 0.662 nan 8.300 nan 0.000 0.497 80 T N -1.686 113.109 114.554 0.402 0.000 2.977 80 T HA -0.171 4.179 4.350 -0.000 0.000 0.271 80 T C 1.979 176.813 174.700 0.223 0.000 1.105 80 T CA 1.030 63.377 62.100 0.411 0.000 1.116 80 T CB -0.794 68.246 68.868 0.286 0.000 0.878 80 T HN 0.307 nan 8.240 nan 0.000 0.509 81 L N 0.567 121.884 121.223 0.156 0.000 2.093 81 L HA 0.126 4.466 4.340 -0.000 0.000 0.208 81 L C 3.019 180.000 176.870 0.186 0.000 1.085 81 L CA 1.131 56.050 54.840 0.132 0.000 0.755 81 L CB -0.612 41.399 42.059 -0.080 0.000 0.904 81 L HN 0.378 nan 8.230 nan 0.000 0.435 82 A N 0.005 122.902 122.820 0.129 0.000 2.276 82 A HA 0.414 4.734 4.320 -0.000 0.000 0.212 82 A C 1.106 178.743 177.584 0.088 0.000 1.230 82 A CA 0.280 52.392 52.037 0.125 0.000 0.844 82 A CB -0.541 18.511 19.000 0.086 0.000 0.860 82 A HN 0.261 nan 8.150 nan 0.000 0.486 83 A N 0.075 122.896 122.820 0.002 0.000 2.351 83 A HA 0.449 4.769 4.320 -0.000 0.000 0.257 83 A C -0.271 177.208 177.584 -0.175 0.000 1.087 83 A CA -0.208 51.656 52.037 -0.290 0.000 0.798 83 A CB 0.125 18.718 19.000 -0.678 0.000 1.033 83 A HN 0.347 nan 8.150 nan 0.000 0.488 84 D N 0.687 120.959 120.400 -0.214 0.000 2.347 84 D HA 0.362 5.002 4.640 -0.000 0.000 0.235 84 D C 0.510 176.724 176.300 -0.144 0.000 1.149 84 D CA 0.279 54.203 54.000 -0.127 0.000 0.850 84 D CB 0.575 41.322 40.800 -0.088 0.000 1.061 84 D HN 0.430 nan 8.370 nan 0.000 0.487 85 T N 0.416 114.902 114.554 -0.113 0.000 3.255 85 T HA 0.443 4.793 4.350 -0.000 0.000 0.243 85 T C 0.991 175.645 174.700 -0.078 0.000 1.057 85 T CA -0.037 62.004 62.100 -0.099 0.000 1.121 85 T CB 0.626 69.440 68.868 -0.089 0.000 1.104 85 T HN 0.301 nan 8.240 nan 0.000 0.571 86 E N 1.339 121.497 120.200 -0.069 0.000 2.042 86 E HA 0.452 4.802 4.350 -0.000 0.000 0.189 86 E C 1.277 177.849 176.600 -0.046 0.000 0.974 86 E CA 1.116 57.482 56.400 -0.056 0.000 0.806 86 E CB -0.357 29.314 29.700 -0.048 0.000 0.769 86 E HN 1.053 nan 8.360 nan 0.000 0.451 87 R N -1.741 118.734 120.500 -0.041 0.000 2.855 87 R HA 0.734 5.074 4.340 -0.000 0.000 0.266 87 R C 0.871 177.153 176.300 -0.029 0.000 1.034 87 R CA 0.316 56.397 56.100 -0.032 0.000 0.944 87 R CB 0.506 30.792 30.300 -0.025 0.000 1.219 87 R HN 1.863 nan 8.270 nan 0.000 0.474 88 G N -0.161 108.627 108.800 -0.022 0.000 2.787 88 G HA2 0.074 4.034 3.960 -0.000 0.000 0.685 88 G HA3 0.074 4.034 3.960 -0.000 0.000 0.685 88 G C 0.271 175.161 174.900 -0.017 0.000 1.437 88 G CA 0.091 45.181 45.100 -0.016 0.000 0.872 88 G HN 0.991 nan 8.290 nan 0.000 0.566 89 M N 0.329 119.923 119.600 -0.009 0.000 2.495 89 M HA 0.186 4.666 4.480 -0.000 0.000 0.237 89 M C 1.400 177.700 176.300 0.000 0.000 1.131 89 M CA 0.734 56.031 55.300 -0.006 0.000 1.032 89 M CB -0.460 32.139 32.600 -0.001 0.000 1.513 89 M HN 0.455 nan 8.290 nan 0.000 0.488 90 R N 0.861 121.362 120.500 0.001 0.000 2.387 90 R HA 0.481 4.821 4.340 -0.000 0.000 0.314 90 R C -2.305 173.988 176.300 -0.012 0.000 0.958 90 R CA -1.524 54.586 56.100 0.017 0.000 0.846 90 R CB 0.974 31.294 30.300 0.033 0.000 1.147 90 R HN -0.014 nan 8.270 nan 0.000 0.447 91 P HA 0.045 nan 4.420 nan 0.000 0.271 91 P C -0.925 176.234 177.300 -0.236 0.000 1.218 91 P CA -0.321 62.651 63.100 -0.214 0.000 0.780 91 P CB 0.906 32.401 31.700 -0.342 0.000 0.901 92 S N 1.046 116.538 115.700 -0.346 0.000 2.596 92 S HA 0.478 4.948 4.470 -0.000 0.000 0.318 92 S C -0.587 173.853 174.600 -0.266 0.000 1.097 92 S CA -0.664 57.442 58.200 -0.157 0.000 1.080 92 S CB -0.023 63.142 63.200 -0.060 0.000 0.991 92 S HN 0.139 nan 8.310 nan 0.000 0.471 93 F N 2.131 122.110 119.950 0.049 0.000 2.894 93 F HA 0.410 4.937 4.527 -0.000 0.000 0.310 93 F C 1.768 177.605 175.800 0.061 0.000 1.204 93 F CA -0.862 57.178 58.000 0.068 0.000 1.290 93 F CB 0.148 39.203 39.000 0.092 0.000 1.317 93 F HN 0.700 nan 8.300 nan 0.000 0.545 94 S N 0.594 116.381 115.700 0.144 0.000 2.496 94 S HA -0.017 4.453 4.470 -0.000 0.000 0.224 94 S C 2.169 176.824 174.600 0.092 0.000 0.996 94 S CA 1.194 59.458 58.200 0.107 0.000 0.927 94 S CB -0.019 63.219 63.200 0.063 0.000 0.774 94 S HN 0.492 nan 8.310 nan 0.000 0.524 95 K N 0.562 121.016 120.400 0.089 0.000 2.358 95 K HA 0.483 4.803 4.320 -0.000 0.000 0.197 95 K C 0.669 177.321 176.600 0.088 0.000 1.025 95 K CA 0.326 56.657 56.287 0.074 0.000 1.104 95 K CB -0.210 32.324 32.500 0.057 0.000 0.855 95 K HN 0.441 nan 8.250 nan 0.000 0.531 96 G N 0.245 109.128 108.800 0.138 0.000 2.400 96 G HA2 0.537 4.497 3.960 -0.000 0.000 0.301 96 G HA3 0.537 4.497 3.960 -0.000 0.000 0.301 96 G C 0.219 175.185 174.900 0.110 0.000 1.154 96 G CA 0.121 45.302 45.100 0.136 0.000 0.852 96 G HN 0.648 nan 8.290 nan 0.000 0.511 97 A N 1.329 124.177 122.820 0.046 0.000 2.366 97 A HA 0.583 4.903 4.320 -0.000 0.000 0.249 97 A C 1.180 178.837 177.584 0.122 0.000 1.084 97 A CA 0.248 52.314 52.037 0.049 0.000 0.794 97 A CB 0.093 19.089 19.000 -0.006 0.000 1.034 97 A HN 1.663 nan 8.150 nan 0.000 0.491 98 S N 1.379 117.153 115.700 0.124 0.000 2.589 98 S HA 0.260 4.730 4.470 -0.000 0.000 0.265 98 S C -1.893 172.864 174.600 0.262 0.000 1.342 98 S CA -0.474 57.830 58.200 0.173 0.000 1.005 98 S CB 0.169 63.432 63.200 0.105 0.000 0.909 98 S HN 0.454 nan 8.310 nan 0.000 0.555 99 P HA -0.148 nan 4.420 nan 0.000 0.215 99 P C 0.945 178.410 177.300 0.276 0.000 1.163 99 P CA 1.486 64.871 63.100 0.475 0.000 0.894 99 P CB -0.050 31.820 31.700 0.284 0.000 0.791 100 D N -1.280 119.195 120.400 0.125 0.000 2.097 100 D HA -0.170 4.470 4.640 -0.000 0.000 0.195 100 D C 2.109 178.386 176.300 -0.038 0.000 0.989 100 D CA 1.185 55.195 54.000 0.017 0.000 0.827 100 D CB -0.385 40.427 40.800 0.021 0.000 0.966 100 D HN -0.012 nan 8.370 nan 0.000 0.456 101 R N 1.249 121.750 120.500 0.002 0.000 2.075 101 R HA 0.013 4.353 4.340 -0.000 0.000 0.232 101 R C 1.995 178.265 176.300 -0.050 0.000 1.126 101 R CA 1.610 57.697 56.100 -0.022 0.000 0.963 101 R CB -0.811 29.489 30.300 0.000 0.000 0.858 101 R HN 0.069 nan 8.270 nan 0.000 0.435 102 A N 0.483 123.288 122.820 -0.025 0.000 1.902 102 A HA -0.197 4.123 4.320 -0.000 0.000 0.217 102 A C 2.150 179.617 177.584 -0.195 0.000 1.181 102 A CA 1.749 53.746 52.037 -0.067 0.000 0.623 102 A CB -0.660 18.292 19.000 -0.080 0.000 0.818 102 A HN 0.583 nan 8.150 nan 0.000 0.443 103 E N -0.226 119.596 120.200 -0.630 0.000 2.047 103 E HA -0.111 4.239 4.350 -0.000 0.000 0.191 103 E C 2.196 178.612 176.600 -0.307 0.000 0.987 103 E CA 0.980 56.713 56.400 -1.111 0.000 0.799 103 E CB -0.266 28.612 29.700 -1.370 0.000 0.752 103 E HN 0.525 nan 8.360 nan 0.000 0.449 104 A N 1.146 123.855 122.820 -0.185 0.000 1.883 104 A HA -0.185 4.135 4.320 -0.000 0.000 0.217 104 A C 2.203 179.800 177.584 0.022 0.000 1.186 104 A CA 1.372 53.373 52.037 -0.059 0.000 0.624 104 A CB -0.723 18.246 19.000 -0.053 0.000 0.822 104 A HN 0.329 nan 8.150 nan 0.000 0.444 105 L N -2.074 119.163 121.223 0.022 0.000 2.217 105 L HA -0.119 4.221 4.340 -0.000 0.000 0.211 105 L C 2.548 179.538 176.870 0.201 0.000 1.107 105 L CA 1.296 56.195 54.840 0.099 0.000 0.783 105 L CB -0.520 41.561 42.059 0.038 0.000 0.919 105 L HN 0.655 nan 8.230 nan 0.000 0.442 106 Y N 1.150 121.466 120.300 0.026 0.000 2.163 106 Y HA -0.251 4.299 4.550 0.000 0.000 0.288 106 Y C 2.193 178.179 175.900 0.143 0.000 1.136 106 Y CA 1.631 59.779 58.100 0.080 0.000 1.147 106 Y CB -0.226 38.281 38.460 0.078 0.000 0.987 106 Y HN 0.164 nan 8.280 nan 0.000 0.509 107 D N -0.626 119.755 120.400 -0.032 0.000 2.144 107 D HA -0.229 4.411 4.640 -0.000 0.000 0.199 107 D C 1.924 178.189 176.300 -0.059 0.000 0.984 107 D CA 1.685 55.606 54.000 -0.131 0.000 0.834 107 D CB -0.753 40.045 40.800 -0.004 0.000 0.955 107 D HN 0.533 nan 8.370 nan 0.000 0.465 108 Y N 0.286 120.556 120.300 -0.051 0.000 2.200 108 Y HA -0.215 4.335 4.550 -0.000 0.000 0.290 108 Y C 2.169 178.055 175.900 -0.023 0.000 1.137 108 Y CA 1.248 59.329 58.100 -0.031 0.000 1.163 108 Y CB -0.515 37.944 38.460 -0.002 0.000 0.988 108 Y HN -0.083 nan 8.280 nan 0.000 0.518 109 F N -0.241 119.688 119.950 -0.033 0.000 2.126 109 F HA -0.235 4.292 4.527 -0.000 0.000 0.299 109 F C 2.105 177.774 175.800 -0.219 0.000 1.096 109 F CA 1.929 59.868 58.000 -0.102 0.000 1.255 109 F CB -0.694 38.294 39.000 -0.020 0.000 0.997 109 F HN -0.087 nan 8.300 nan 0.000 0.479 110 V N 0.352 120.194 119.914 -0.120 0.000 2.343 110 V HA -0.292 3.828 4.120 -0.000 0.000 0.247 110 V C 2.353 178.280 176.094 -0.279 0.000 1.051 110 V CA 2.189 64.358 62.300 -0.219 0.000 1.036 110 V CB -0.732 30.911 31.823 -0.300 0.000 0.654 110 V HN 0.345 nan 8.190 nan 0.000 0.451 111 E N 0.430 120.456 120.200 -0.290 0.000 2.110 111 E HA -0.201 4.149 4.350 -0.000 0.000 0.193 111 E C 2.315 178.700 176.600 -0.358 0.000 0.988 111 E CA 1.274 57.504 56.400 -0.283 0.000 0.804 111 E CB -0.220 29.321 29.700 -0.265 0.000 0.745 111 E HN 0.308 nan 8.360 nan 0.000 0.458 112 R N -0.068 120.125 120.500 -0.511 0.000 2.081 112 R HA -0.090 4.250 4.340 -0.000 0.000 0.235 112 R C 2.593 178.652 176.300 -0.402 0.000 1.131 112 R CA 1.183 56.984 56.100 -0.497 0.000 0.960 112 R CB -1.507 28.438 30.300 -0.592 0.000 0.856 112 R HN 0.357 nan 8.270 nan 0.000 0.436 113 C N 0.782 119.802 119.300 -0.466 0.000 2.429 113 C HA -0.055 4.405 4.460 -0.000 0.000 0.277 113 C C 2.750 177.606 174.990 -0.223 0.000 1.262 113 C CA 0.668 59.470 59.018 -0.360 0.000 1.733 113 C CB -0.653 26.871 27.740 -0.360 0.000 2.010 113 C HN 0.423 nan 8.230 nan 0.000 0.483 114 R N -0.123 120.255 120.500 -0.205 0.000 2.096 114 R HA -0.140 4.200 4.340 -0.000 0.000 0.235 114 R C 2.306 178.527 176.300 -0.132 0.000 1.127 114 R CA 1.499 57.513 56.100 -0.143 0.000 0.968 114 R CB -0.431 29.791 30.300 -0.129 0.000 0.861 114 R HN 0.673 nan 8.270 nan 0.000 0.440 115 Q N 0.170 119.875 119.800 -0.159 0.000 2.364 115 Q HA -0.127 4.213 4.340 -0.000 0.000 0.209 115 Q C 1.071 177.003 176.000 -0.112 0.000 0.977 115 Q CA 0.860 56.584 55.803 -0.132 0.000 0.885 115 Q CB 0.253 28.900 28.738 -0.152 0.000 0.941 115 Q HN 0.228 nan 8.270 nan 0.000 0.464 116 Q N 0.207 119.932 119.800 -0.124 0.000 2.282 116 Q HA 0.018 4.358 4.340 -0.000 0.000 0.205 116 Q C -0.602 175.348 176.000 -0.082 0.000 0.915 116 Q CA 0.223 55.965 55.803 -0.100 0.000 0.949 116 Q CB 0.222 28.893 28.738 -0.111 0.000 1.035 116 Q HN 0.378 nan 8.270 nan 0.000 0.484 117 E N -0.141 120.011 120.200 -0.080 0.000 2.476 117 E HA -0.233 4.117 4.350 -0.000 0.000 0.251 117 E C -0.352 176.210 176.600 -0.064 0.000 1.130 117 E CA 0.294 56.655 56.400 -0.065 0.000 0.736 117 E CB -1.220 28.447 29.700 -0.054 0.000 1.298 117 E HN 0.223 nan 8.360 nan 0.000 0.400 118 M N 1.499 121.055 119.600 -0.073 0.000 2.180 118 M HA 0.279 4.759 4.480 -0.000 0.000 0.350 118 M C -0.317 175.949 176.300 -0.056 0.000 1.125 118 M CA -0.933 54.328 55.300 -0.066 0.000 1.031 118 M CB 1.090 33.646 32.600 -0.074 0.000 1.623 118 M HN 0.028 nan 8.290 nan 0.000 0.451 119 N N 3.210 121.884 118.700 -0.042 0.000 2.418 119 N HA 0.062 4.802 4.740 -0.000 0.000 0.277 119 N C -1.409 174.089 175.510 -0.021 0.000 1.317 119 N CA 0.529 53.561 53.050 -0.029 0.000 0.922 119 N CB 0.210 38.684 38.487 -0.022 0.000 1.194 119 N HN 0.704 nan 8.380 nan 0.000 0.485 120 T N 4.508 119.047 114.554 -0.025 0.000 2.791 120 T HA 0.295 4.645 4.350 -0.000 0.000 0.288 120 T C -0.449 174.252 174.700 0.003 0.000 0.999 120 T CA -0.756 61.335 62.100 -0.015 0.000 0.952 120 T CB 1.035 69.874 68.868 -0.048 0.000 0.938 120 T HN 0.425 nan 8.240 nan 0.000 0.444 121 Q N 1.829 121.646 119.800 0.029 0.000 2.297 121 Q HA 0.749 5.089 4.340 -0.000 0.000 0.269 121 Q C 0.100 176.144 176.000 0.073 0.000 1.051 121 Q CA -0.784 55.045 55.803 0.043 0.000 0.869 121 Q CB 2.337 31.102 28.738 0.045 0.000 1.346 121 Q HN 0.844 nan 8.270 nan 0.000 0.457 122 T N -3.321 111.289 114.554 0.093 0.000 2.812 122 T HA 0.734 5.084 4.350 -0.000 0.000 0.294 122 T C 0.139 174.935 174.700 0.160 0.000 1.159 122 T CA -0.345 61.849 62.100 0.157 0.000 1.008 122 T CB 1.474 70.459 68.868 0.194 0.000 1.289 122 T HN 0.579 nan 8.240 nan 0.000 0.514 123 G N -0.329 108.599 108.800 0.212 0.000 2.773 123 G HA2 0.624 4.584 3.960 -0.000 0.000 0.186 123 G HA3 0.624 4.584 3.960 -0.000 0.000 0.186 123 G C -0.868 174.133 174.900 0.169 0.000 1.411 123 G CA -0.953 44.230 45.100 0.139 0.000 1.054 123 G HN 0.858 nan 8.290 nan 0.000 0.579 124 R N -1.257 119.305 120.500 0.103 0.000 2.502 124 R HA 0.417 4.757 4.340 -0.000 0.000 0.300 124 R C -1.222 175.113 176.300 0.059 0.000 0.984 124 R CA -0.754 55.420 56.100 0.124 0.000 0.882 124 R CB 0.931 31.280 30.300 0.082 0.000 1.180 124 R HN 0.333 nan 8.270 nan 0.000 0.444 125 F N 4.390 124.318 119.950 -0.037 0.000 2.623 125 F HA 0.147 4.674 4.527 0.000 0.000 0.383 125 F C 1.152 176.923 175.800 -0.048 0.000 1.077 125 F CA 2.020 59.941 58.000 -0.132 0.000 1.268 125 F CB 0.724 39.676 39.000 -0.080 0.000 1.053 125 F HN 0.945 nan 8.300 nan 0.000 0.571 126 A N 2.799 125.147 122.820 -0.786 0.000 3.661 126 A HA -0.186 4.134 4.320 -0.000 0.000 0.269 126 A C 0.688 178.117 177.584 -0.258 0.000 1.056 126 A CA 0.908 52.636 52.037 -0.515 0.000 1.159 126 A CB -2.495 16.377 19.000 -0.214 0.000 1.105 126 A HN 1.833 nan 8.150 nan 0.000 0.907 127 A N -0.032 122.684 122.820 -0.173 0.000 2.322 127 A HA 0.503 4.823 4.320 -0.000 0.000 0.269 127 A C 0.067 177.583 177.584 -0.114 0.000 1.094 127 A CA 0.587 52.563 52.037 -0.102 0.000 0.807 127 A CB 0.114 19.088 19.000 -0.043 0.000 1.047 127 A HN 0.917 nan 8.150 nan 0.000 0.487 128 D N 1.683 122.031 120.400 -0.086 0.000 2.344 128 D HA 0.380 5.020 4.640 -0.000 0.000 0.253 128 D C -0.191 176.077 176.300 -0.053 0.000 1.255 128 D CA 0.584 54.538 54.000 -0.077 0.000 0.894 128 D CB -0.134 40.628 40.800 -0.063 0.000 1.067 128 D HN 0.369 nan 8.370 nan 0.000 0.492 129 M N 2.594 122.163 119.600 -0.052 0.000 2.528 129 M HA 0.342 4.822 4.480 -0.000 0.000 0.321 129 M C -0.508 175.781 176.300 -0.018 0.000 1.153 129 M CA -1.032 54.250 55.300 -0.029 0.000 0.951 129 M CB 2.282 34.866 32.600 -0.027 0.000 1.705 129 M HN 0.109 nan 8.290 nan 0.000 0.451 130 Q N 2.433 122.229 119.800 -0.007 0.000 2.368 130 Q HA 0.441 4.781 4.340 -0.000 0.000 0.263 130 Q C -1.125 174.879 176.000 0.007 0.000 1.009 130 Q CA -0.417 55.386 55.803 -0.001 0.000 0.818 130 Q CB 1.761 30.499 28.738 -0.000 0.000 1.239 130 Q HN 0.524 nan 8.270 nan 0.000 0.464 131 V N 2.331 122.250 119.914 0.010 0.000 2.318 131 V HA 0.267 4.387 4.120 -0.000 0.000 0.271 131 V C 0.140 176.246 176.094 0.019 0.000 1.030 131 V CA -0.398 61.913 62.300 0.018 0.000 0.844 131 V CB 1.100 32.935 31.823 0.021 0.000 1.015 131 V HN 0.592 nan 8.190 nan 0.000 0.460 132 S N 6.843 122.556 115.700 0.021 0.000 2.499 132 S HA 0.842 5.312 4.470 -0.000 0.000 0.279 132 S C -0.284 174.332 174.600 0.026 0.000 1.219 132 S CA -0.487 57.725 58.200 0.021 0.000 1.062 132 S CB 0.913 64.124 63.200 0.019 0.000 0.978 132 S HN 0.700 nan 8.310 nan 0.000 0.489 133 L N -0.126 121.112 121.223 0.025 0.000 2.671 133 L HA 0.851 5.191 4.340 -0.000 0.000 0.259 133 L C -1.642 175.244 176.870 0.026 0.000 1.021 133 L CA -1.184 53.674 54.840 0.030 0.000 0.871 133 L CB 1.618 43.697 42.059 0.034 0.000 1.472 133 L HN 0.287 nan 8.230 nan 0.000 0.410 134 V N 1.988 121.920 119.914 0.030 0.000 2.357 134 V HA 0.377 4.497 4.120 -0.000 0.000 0.281 134 V C -0.404 175.706 176.094 0.026 0.000 1.015 134 V CA -0.344 61.971 62.300 0.025 0.000 0.827 134 V CB 1.079 32.918 31.823 0.027 0.000 1.018 134 V HN 0.781 nan 8.190 nan 0.000 0.432 135 N N 3.459 122.169 118.700 0.016 0.000 2.405 135 N HA 0.036 4.776 4.740 -0.000 0.000 0.260 135 N C -0.468 175.043 175.510 0.002 0.000 1.152 135 N CA -0.058 52.996 53.050 0.008 0.000 0.948 135 N CB 1.119 39.604 38.487 -0.003 0.000 1.111 135 N HN 0.739 nan 8.380 nan 0.000 0.485 136 D N 2.953 123.355 120.400 0.004 0.000 2.374 136 D HA 0.442 5.082 4.640 -0.000 0.000 0.240 136 D C 0.898 177.187 176.300 -0.017 0.000 1.229 136 D CA 0.545 54.546 54.000 0.002 0.000 0.895 136 D CB -0.084 40.728 40.800 0.020 0.000 1.046 136 D HN 0.730 nan 8.370 nan 0.000 0.498 137 G N 4.211 113.001 108.800 -0.016 0.000 3.432 137 G HA2 -0.108 3.852 3.960 -0.000 0.000 0.188 137 G HA3 -0.108 3.852 3.960 -0.000 0.000 0.188 137 G C -1.891 172.993 174.900 -0.026 0.000 2.301 137 G CA -0.150 44.936 45.100 -0.024 0.000 1.337 137 G HN 0.625 nan 8.290 nan 0.000 0.406 138 P HA 0.729 nan 4.420 nan 0.000 0.276 138 P C -1.196 176.055 177.300 -0.082 0.000 1.261 138 P CA -0.314 62.756 63.100 -0.049 0.000 0.800 138 P CB 2.192 33.865 31.700 -0.046 0.000 1.066 139 V N 0.655 120.510 119.914 -0.098 0.000 2.524 139 V HA 0.382 4.502 4.120 -0.000 0.000 0.297 139 V C -0.449 175.535 176.094 -0.183 0.000 1.035 139 V CA -0.251 61.953 62.300 -0.160 0.000 0.867 139 V CB 1.844 33.618 31.823 -0.081 0.000 1.004 139 V HN 0.749 nan 8.190 nan 0.000 0.426 140 T N 5.413 119.749 114.554 -0.364 0.000 2.928 140 T HA 0.723 5.073 4.350 -0.000 0.000 0.296 140 T C -1.028 173.404 174.700 -0.446 0.000 1.000 140 T CA -0.307 61.643 62.100 -0.250 0.000 0.989 140 T CB 1.127 69.914 68.868 -0.136 0.000 1.005 140 T HN 0.274 nan 8.240 nan 0.000 0.442 141 F N 1.607 121.593 119.950 0.061 0.000 2.565 141 F HA 0.556 5.083 4.527 0.000 0.000 0.313 141 F C -0.569 175.280 175.800 0.082 0.000 1.091 141 F CA -1.140 56.908 58.000 0.080 0.000 0.915 141 F CB 1.780 40.816 39.000 0.060 0.000 1.208 141 F HN 0.528 nan 8.300 nan 0.000 0.453 142 W N 6.581 127.959 121.300 0.131 0.000 2.316 142 W HA 0.648 5.308 4.660 -0.000 0.000 0.308 142 W C -2.090 174.417 176.519 -0.019 0.000 1.106 142 W CA -0.880 56.485 57.345 0.033 0.000 1.262 142 W CB 0.845 30.318 29.460 0.021 0.000 1.233 142 W HN 0.402 nan 8.180 nan 0.000 0.447 143 L N 5.918 127.007 121.223 -0.223 0.000 2.346 143 L HA 0.488 4.828 4.340 -0.000 0.000 0.274 143 L C -0.120 176.580 176.870 -0.283 0.000 1.007 143 L CA -0.698 54.021 54.840 -0.203 0.000 0.818 143 L CB 2.251 44.135 42.059 -0.293 0.000 1.284 143 L HN 0.447 nan 8.230 nan 0.000 0.424 144 Q N 2.105 121.867 119.800 -0.063 0.000 2.377 144 Q HA 0.705 5.045 4.340 -0.000 0.000 0.279 144 Q C -1.727 174.289 176.000 0.026 0.000 1.049 144 Q CA -0.656 55.128 55.803 -0.031 0.000 0.825 144 Q CB 3.216 32.057 28.738 0.173 0.000 1.401 144 Q HN 0.508 nan 8.270 nan 0.000 0.404 145 V N 0.000 119.922 119.914 0.014 0.000 2.409 145 V HA 0.000 4.120 4.120 -0.000 0.000 0.244 145 V CA 0.000 62.319 62.300 0.032 0.000 1.235 145 V CB 0.000 31.842 31.823 0.032 0.000 1.184 145 V HN 0.000 nan 8.190 nan 0.000 0.556