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 1opo_1_B DATA FIRST_RESID 82 DATA SEQUENCE SMTMSKTELL STVKGTTGVI PSFEDWVVSP RNVAVFPQLS LLATNFNKYR DATA SEQUENCE ITALTVKYSP ACSFETNGRV ALGFNDDASD TPPTTKVGFY DLGKHVETAA DATA SEQUENCE QTAKDLVIPV DGKTRFIRDS ASDDAKLVDF GRIVLSTYGF DKADTVVGEL DATA SEQUENCE FIQYTIVLSD PTKTAKISQA SNDKVSDGPT YVVPSVNGNE LQLRVVAAGK DATA SEQUENCE WCIIVRGTVE GGFTKPTLIG PGISGDVDYE SARPIAVCEL VTQMEGQILK DATA SEQUENCE ITKTSAEQPL QWVVYRM 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 82 S HA 0.000 nan 4.470 nan 0.000 0.327 82 S C 0.000 174.587 174.600 -0.021 0.000 1.055 82 S CA 0.000 58.209 58.200 0.015 0.000 1.107 82 S CB 0.000 63.202 63.200 0.003 0.000 0.593 83 M N 4.362 123.893 119.600 -0.115 0.000 2.227 83 M HA 0.622 5.102 4.480 -0.000 0.000 0.335 83 M C -0.799 175.411 176.300 -0.149 0.000 1.053 83 M CA 0.326 55.549 55.300 -0.128 0.000 0.973 83 M CB 1.734 34.207 32.600 -0.211 0.000 1.623 83 M HN 0.493 nan 8.290 nan 0.000 0.434 84 T N 6.371 120.876 114.554 -0.081 0.000 2.770 84 T HA 0.575 4.925 4.350 -0.000 0.000 0.283 84 T C -0.552 174.126 174.700 -0.036 0.000 0.988 84 T CA -0.642 61.420 62.100 -0.063 0.000 0.957 84 T CB 0.716 69.561 68.868 -0.039 0.000 0.930 84 T HN 0.551 nan 8.240 nan 0.000 0.443 85 M N 2.523 122.113 119.600 -0.017 0.000 2.364 85 M HA 0.506 4.986 4.480 -0.000 0.000 0.334 85 M C -0.266 176.092 176.300 0.097 0.000 1.107 85 M CA -0.578 54.750 55.300 0.047 0.000 0.988 85 M CB 1.846 34.499 32.600 0.088 0.000 1.673 85 M HN 0.439 nan 8.290 nan 0.000 0.441 86 S N 2.911 118.620 115.700 0.016 0.000 2.647 86 S HA 0.694 5.164 4.470 -0.000 0.000 0.300 86 S C -0.806 173.659 174.600 -0.226 0.000 1.129 86 S CA -0.724 57.423 58.200 -0.088 0.000 1.029 86 S CB 2.129 65.288 63.200 -0.068 0.000 1.007 86 S HN 0.627 nan 8.310 nan 0.000 0.484 87 K N 1.087 121.147 120.400 -0.567 0.000 2.607 87 K HA 0.483 4.803 4.320 -0.000 0.000 0.287 87 K C -1.645 174.560 176.600 -0.657 0.000 0.996 87 K CA -0.555 55.424 56.287 -0.514 0.000 0.876 87 K CB 1.983 34.263 32.500 -0.366 0.000 1.496 87 K HN 0.481 nan 8.250 nan 0.000 0.415 88 T N 2.029 116.395 114.554 -0.313 0.000 2.833 88 T HA 0.321 4.671 4.350 -0.000 0.000 0.297 88 T C -1.142 173.555 174.700 -0.005 0.000 1.015 88 T CA -0.600 61.397 62.100 -0.171 0.000 0.963 88 T CB 0.911 69.703 68.868 -0.127 0.000 0.955 88 T HN 0.387 nan 8.240 nan 0.000 0.449 89 E N 1.435 121.696 120.200 0.101 0.000 2.249 89 E HA 0.486 4.836 4.350 -0.000 0.000 0.263 89 E C -0.772 175.958 176.600 0.217 0.000 0.950 89 E CA -1.185 55.328 56.400 0.187 0.000 0.827 89 E CB 1.853 31.687 29.700 0.223 0.000 1.220 89 E HN 0.280 nan 8.360 nan 0.000 0.411 90 L N 2.684 123.974 121.223 0.112 0.000 2.361 90 L HA 0.111 4.451 4.340 -0.000 0.000 0.278 90 L C 0.047 176.781 176.870 -0.226 0.000 1.113 90 L CA 0.611 55.317 54.840 -0.222 0.000 0.849 90 L CB 0.297 42.230 42.059 -0.210 0.000 1.155 90 L HN 0.700 nan 8.230 nan 0.000 0.452 91 L N 3.446 124.462 121.223 -0.346 0.000 2.185 91 L HA 0.244 4.584 4.340 -0.000 0.000 0.198 91 L C 0.654 177.350 176.870 -0.289 0.000 1.079 91 L CA 0.950 55.589 54.840 -0.336 0.000 0.780 91 L CB 0.262 42.057 42.059 -0.439 0.000 0.955 91 L HN 0.907 nan 8.230 nan 0.000 0.462 92 S N -2.237 113.293 115.700 -0.283 0.000 2.636 92 S HA 0.321 4.791 4.470 -0.000 0.000 0.268 92 S C -0.690 173.851 174.600 -0.099 0.000 1.159 92 S CA -0.732 57.401 58.200 -0.111 0.000 0.815 92 S CB 1.628 64.870 63.200 0.069 0.000 1.130 92 S HN 0.023 nan 8.310 nan 0.000 0.471 93 T N 1.645 116.190 114.554 -0.015 0.000 2.875 93 T HA 0.619 4.969 4.350 -0.000 0.000 0.284 93 T C -0.643 174.077 174.700 0.033 0.000 0.995 93 T CA -0.444 61.648 62.100 -0.012 0.000 1.060 93 T CB 1.170 70.032 68.868 -0.010 0.000 0.967 93 T HN 0.672 nan 8.240 nan 0.000 0.476 94 V N 4.395 124.335 119.914 0.042 0.000 2.347 94 V HA 0.415 4.535 4.120 -0.000 0.000 0.280 94 V C 0.084 176.148 176.094 -0.050 0.000 1.021 94 V CA -0.799 61.522 62.300 0.034 0.000 0.847 94 V CB 0.995 32.892 31.823 0.122 0.000 0.990 94 V HN 0.738 nan 8.190 nan 0.000 0.444 95 K N 2.720 123.044 120.400 -0.126 0.000 2.156 95 K HA 0.687 5.007 4.320 -0.000 0.000 0.250 95 K C 0.506 176.837 176.600 -0.447 0.000 0.955 95 K CA -0.584 55.577 56.287 -0.210 0.000 0.855 95 K CB 2.062 34.476 32.500 -0.143 0.000 1.101 95 K HN 0.811 nan 8.250 nan 0.000 0.434 96 G N 0.420 108.852 108.800 -0.612 0.000 2.569 96 G HA2 0.257 4.217 3.960 -0.000 0.000 0.249 96 G HA3 0.257 4.217 3.960 -0.000 0.000 0.249 96 G C -0.713 173.858 174.900 -0.547 0.000 1.216 96 G CA -0.105 44.292 45.100 -1.173 0.000 0.845 96 G HN 0.401 nan 8.290 nan 0.000 0.568 97 T N 0.718 115.047 114.554 -0.374 0.000 2.879 97 T HA 0.560 4.910 4.350 -0.000 0.000 0.290 97 T C 0.092 174.863 174.700 0.120 0.000 0.993 97 T CA -0.336 61.726 62.100 -0.064 0.000 0.975 97 T CB 1.705 70.550 68.868 -0.038 0.000 0.981 97 T HN 0.530 nan 8.240 nan 0.000 0.439 98 T N 1.567 116.160 114.554 0.066 0.000 2.910 98 T HA 0.860 5.210 4.350 -0.000 0.000 0.279 98 T C 0.724 175.451 174.700 0.045 0.000 0.989 98 T CA 0.239 62.388 62.100 0.082 0.000 0.968 98 T CB 1.170 70.070 68.868 0.053 0.000 1.135 98 T HN 1.157 nan 8.240 nan 0.000 0.562 99 G N -0.738 108.084 108.800 0.036 0.000 2.627 99 G HA2 -0.098 3.862 3.960 -0.000 0.000 0.214 99 G HA3 -0.098 3.862 3.960 -0.000 0.000 0.214 99 G C 0.224 175.131 174.900 0.011 0.000 1.331 99 G CA -0.241 44.867 45.100 0.013 0.000 0.891 99 G HN 0.808 nan 8.290 nan 0.000 0.539 100 V N 0.119 120.026 119.914 -0.012 0.000 3.539 100 V HA 0.254 4.374 4.120 -0.000 0.000 0.262 100 V C 0.959 177.021 176.094 -0.054 0.000 1.381 100 V CA 1.210 63.496 62.300 -0.024 0.000 1.060 100 V CB 0.181 31.992 31.823 -0.020 0.000 0.842 100 V HN 0.762 nan 8.190 nan 0.000 0.445 101 I N 2.151 122.686 120.570 -0.059 0.000 2.529 101 I HA 0.363 4.533 4.170 -0.000 0.000 0.284 101 I C -1.776 174.256 176.117 -0.142 0.000 1.082 101 I CA -2.517 58.733 61.300 -0.084 0.000 1.406 101 I CB -0.809 37.151 38.000 -0.066 0.000 1.405 101 I HN 0.064 nan 8.210 nan 0.000 0.548 102 P HA 0.091 nan 4.420 nan 0.000 0.269 102 P C -0.604 176.381 177.300 -0.524 0.000 1.209 102 P CA -0.310 62.536 63.100 -0.424 0.000 0.776 102 P CB 1.099 32.516 31.700 -0.471 0.000 0.876 103 S N 1.932 117.229 115.700 -0.671 0.000 2.519 103 S HA 0.690 5.160 4.470 -0.000 0.000 0.309 103 S C -1.349 172.855 174.600 -0.662 0.000 1.100 103 S CA -0.605 57.296 58.200 -0.499 0.000 1.059 103 S CB -0.043 63.006 63.200 -0.251 0.000 1.008 103 S HN 0.197 nan 8.310 nan 0.000 0.478 104 F N 1.919 121.826 119.950 -0.071 0.000 2.577 104 F HA 0.629 5.156 4.527 -0.000 0.000 0.318 104 F C 0.435 176.165 175.800 -0.116 0.000 1.065 104 F CA -0.806 57.150 58.000 -0.073 0.000 0.929 104 F CB 2.033 41.000 39.000 -0.054 0.000 1.237 104 F HN 0.508 nan 8.300 nan 0.000 0.468 105 E N 1.161 121.414 120.200 0.089 0.000 2.275 105 E HA 0.362 4.712 4.350 -0.000 0.000 0.270 105 E C -1.829 174.562 176.600 -0.348 0.000 0.882 105 E CA -0.722 55.539 56.400 -0.232 0.000 0.758 105 E CB 2.946 32.467 29.700 -0.297 0.000 1.195 105 E HN 0.748 nan 8.360 nan 0.000 0.419 106 D N 0.378 120.449 120.400 -0.550 0.000 2.523 106 D HA 0.415 5.055 4.640 -0.000 0.000 0.236 106 D C 0.102 176.071 176.300 -0.552 0.000 1.094 106 D CA -0.696 53.100 54.000 -0.340 0.000 0.942 106 D CB 1.446 42.168 40.800 -0.129 0.000 1.447 106 D HN 0.285 nan 8.370 nan 0.000 0.479 107 W N 0.212 121.535 121.300 0.039 0.000 4.284 107 W HA 0.341 5.001 4.660 -0.000 0.000 0.187 107 W C 0.950 177.489 176.519 0.034 0.000 2.358 107 W CA -0.063 57.298 57.345 0.027 0.000 2.317 107 W CB 0.146 29.614 29.460 0.013 0.000 1.610 107 W HN 0.410 nan 8.180 nan 0.000 0.596 108 V N -1.466 118.649 119.914 0.335 0.000 0.444 108 V HA -0.183 3.937 4.120 -0.000 0.000 0.092 108 V C -0.632 175.630 176.094 0.281 0.000 2.651 108 V CA 0.695 63.133 62.300 0.230 0.000 3.767 108 V CB -0.996 30.929 31.823 0.170 0.000 1.031 108 V HN 0.075 nan 8.190 nan 0.000 1.085 109 V N 1.194 121.258 119.914 0.250 0.000 3.444 109 V HA 0.132 4.252 4.120 -0.000 0.000 0.446 109 V C -0.542 175.738 176.094 0.309 0.000 0.680 109 V CA 1.321 63.796 62.300 0.291 0.000 1.936 109 V CB -1.577 30.519 31.823 0.455 0.000 2.391 109 V HN 1.745 nan 8.190 nan 0.000 0.491 110 S N 6.061 121.912 115.700 0.252 0.000 2.543 110 S HA 0.740 5.210 4.470 -0.000 0.000 0.273 110 S C -1.663 172.970 174.600 0.055 0.000 1.152 110 S CA -0.408 57.819 58.200 0.044 0.000 0.910 110 S CB 2.733 65.979 63.200 0.077 0.000 1.105 110 S HN 0.391 nan 8.310 nan 0.000 0.465 111 P HA -0.021 nan 4.420 nan 0.000 0.228 111 P C 1.061 178.329 177.300 -0.053 0.000 1.151 111 P CA 0.502 63.380 63.100 -0.371 0.000 0.770 111 P CB 0.130 31.440 31.700 -0.650 0.000 0.786 112 R N 0.059 120.554 120.500 -0.009 0.000 2.236 112 R HA 0.038 4.378 4.340 -0.000 0.000 0.208 112 R C 0.825 177.201 176.300 0.127 0.000 1.036 112 R CA 0.140 56.276 56.100 0.060 0.000 1.001 112 R CB -1.170 29.157 30.300 0.045 0.000 0.896 112 R HN 0.045 nan 8.270 nan 0.000 0.464 113 N N 0.280 119.084 118.700 0.173 0.000 2.415 113 N HA -0.021 4.719 4.740 -0.000 0.000 0.250 113 N C 0.760 176.394 175.510 0.205 0.000 1.127 113 N CA 0.065 53.221 53.050 0.176 0.000 0.945 113 N CB 0.861 39.442 38.487 0.156 0.000 1.196 113 N HN -0.151 nan 8.380 nan 0.000 0.499 114 V N 3.492 123.540 119.914 0.223 0.000 2.324 114 V HA -0.284 3.836 4.120 -0.000 0.000 0.250 114 V C 2.387 178.600 176.094 0.198 0.000 1.060 114 V CA 2.157 64.617 62.300 0.266 0.000 1.042 114 V CB -1.337 30.718 31.823 0.386 0.000 0.650 114 V HN 0.710 nan 8.190 nan 0.000 0.450 115 A N -0.326 122.599 122.820 0.175 0.000 1.978 115 A HA -0.138 4.182 4.320 -0.000 0.000 0.220 115 A C 2.335 179.937 177.584 0.030 0.000 1.170 115 A CA 2.343 54.479 52.037 0.166 0.000 0.636 115 A CB -0.505 18.651 19.000 0.259 0.000 0.810 115 A HN 0.407 nan 8.150 nan 0.000 0.448 116 V N -2.590 117.269 119.914 -0.093 0.000 2.672 116 V HA 0.136 4.255 4.120 -0.000 0.000 0.242 116 V C 0.246 175.996 176.094 -0.573 0.000 1.059 116 V CA 0.681 62.692 62.300 -0.482 0.000 1.081 116 V CB -0.327 31.057 31.823 -0.731 0.000 0.752 116 V HN 0.458 nan 8.190 nan 0.000 0.472 117 F N 0.280 120.228 119.950 -0.002 0.000 2.359 117 F HA 0.423 4.950 4.527 -0.000 0.000 0.370 117 F C -1.835 173.997 175.800 0.054 0.000 1.077 117 F CA -2.023 55.976 58.000 -0.002 0.000 1.136 117 F CB 1.043 39.977 39.000 -0.110 0.000 1.387 117 F HN 0.001 nan 8.300 nan 0.000 0.468 118 P HA -0.245 nan 4.420 nan 0.000 0.210 118 P C 1.723 179.122 177.300 0.164 0.000 1.185 118 P CA 1.583 64.785 63.100 0.171 0.000 0.924 118 P CB 0.234 32.005 31.700 0.118 0.000 0.786 119 Q N -0.846 119.047 119.800 0.154 0.000 2.049 119 Q HA -0.150 4.190 4.340 -0.000 0.000 0.198 119 Q C 2.145 178.221 176.000 0.126 0.000 0.971 119 Q CA 1.078 56.955 55.803 0.123 0.000 0.833 119 Q CB -0.801 28.004 28.738 0.112 0.000 0.896 119 Q HN -0.008 nan 8.270 nan 0.000 0.434 120 L N 1.008 122.318 121.223 0.144 0.000 2.043 120 L HA -0.240 4.100 4.340 -0.000 0.000 0.212 120 L C 2.424 179.294 176.870 -0.001 0.000 1.075 120 L CA 2.351 57.196 54.840 0.008 0.000 0.752 120 L CB -0.626 41.284 42.059 -0.249 0.000 0.891 120 L HN 0.413 nan 8.230 nan 0.000 0.432 121 S N -0.984 114.776 115.700 0.099 0.000 2.383 121 S HA -0.262 4.208 4.470 -0.000 0.000 0.229 121 S C 1.988 176.664 174.600 0.126 0.000 1.030 121 S CA 1.476 59.748 58.200 0.120 0.000 1.002 121 S CB -1.107 62.220 63.200 0.212 0.000 0.829 121 S HN 0.425 nan 8.310 nan 0.000 0.467 122 L N 0.826 122.129 121.223 0.134 0.000 2.017 122 L HA 0.121 4.461 4.340 -0.000 0.000 0.208 122 L C 2.199 179.143 176.870 0.123 0.000 1.073 122 L CA 1.510 56.429 54.840 0.131 0.000 0.745 122 L CB -0.864 41.258 42.059 0.105 0.000 0.894 122 L HN 0.258 nan 8.230 nan 0.000 0.432 123 L N -0.004 121.288 121.223 0.116 0.000 2.083 123 L HA -0.091 4.249 4.340 -0.000 0.000 0.209 123 L C 2.647 179.675 176.870 0.262 0.000 1.083 123 L CA 1.773 56.716 54.840 0.172 0.000 0.752 123 L CB -1.399 40.741 42.059 0.135 0.000 0.899 123 L HN 0.344 nan 8.230 nan 0.000 0.433 124 A N -1.003 121.914 122.820 0.161 0.000 2.076 124 A HA -0.201 4.119 4.320 -0.000 0.000 0.220 124 A C 2.181 179.897 177.584 0.220 0.000 1.160 124 A CA 1.927 54.076 52.037 0.186 0.000 0.653 124 A CB -1.061 17.948 19.000 0.014 0.000 0.801 124 A HN 0.501 nan 8.150 nan 0.000 0.455 125 T N 0.218 114.865 114.554 0.154 0.000 3.077 125 T HA -0.071 4.279 4.350 -0.000 0.000 0.269 125 T C 1.008 175.732 174.700 0.040 0.000 1.146 125 T CA 1.184 63.343 62.100 0.099 0.000 1.091 125 T CB -0.357 68.564 68.868 0.087 0.000 0.892 125 T HN 0.623 nan 8.240 nan 0.000 0.533 126 N N 0.118 118.817 118.700 -0.002 0.000 2.204 126 N HA 0.255 4.995 4.740 -0.000 0.000 0.219 126 N C -0.946 174.153 175.510 -0.686 0.000 1.151 126 N CA 0.031 52.881 53.050 -0.333 0.000 0.867 126 N CB 0.682 38.883 38.487 -0.478 0.000 1.043 126 N HN 0.342 nan 8.380 nan 0.000 0.516 127 F N -0.310 119.669 119.950 0.048 0.000 2.599 127 F HA 0.351 4.878 4.527 -0.000 0.000 0.311 127 F C 1.193 177.052 175.800 0.098 0.000 1.076 127 F CA -0.920 57.117 58.000 0.062 0.000 0.937 127 F CB 1.412 40.442 39.000 0.050 0.000 1.282 127 F HN -0.273 nan 8.300 nan 0.000 0.460 128 N N -0.040 118.850 118.700 0.317 0.000 2.409 128 N HA 0.113 4.853 4.740 -0.000 0.000 0.174 128 N C -0.495 175.228 175.510 0.355 0.000 1.037 128 N CA 0.502 53.748 53.050 0.327 0.000 0.898 128 N CB 0.433 39.119 38.487 0.332 0.000 1.010 128 N HN 0.427 nan 8.380 nan 0.000 0.445 129 K N -0.290 120.258 120.400 0.245 0.000 2.433 129 K HA 0.360 4.680 4.320 -0.000 0.000 0.252 129 K C -1.635 175.074 176.600 0.182 0.000 1.015 129 K CA -0.851 55.516 56.287 0.133 0.000 0.860 129 K CB 2.056 34.495 32.500 -0.101 0.000 1.359 129 K HN -0.049 nan 8.250 nan 0.000 0.452 130 Y N -1.638 118.632 120.300 -0.051 0.000 2.581 130 Y HA 0.633 5.183 4.550 -0.000 0.000 0.337 130 Y C -1.590 174.268 175.900 -0.071 0.000 1.108 130 Y CA -1.187 56.857 58.100 -0.093 0.000 1.033 130 Y CB 1.735 40.129 38.460 -0.111 0.000 1.318 130 Y HN 0.556 nan 8.280 nan 0.000 0.459 131 R N 3.493 123.937 120.500 -0.093 0.000 2.515 131 R HA 0.627 4.967 4.340 -0.000 0.000 0.291 131 R C -2.020 174.263 176.300 -0.028 0.000 1.046 131 R CA -0.649 55.370 56.100 -0.135 0.000 0.914 131 R CB 1.403 31.635 30.300 -0.112 0.000 1.191 131 R HN 0.924 nan 8.270 nan 0.000 0.435 132 I N 3.852 124.419 120.570 -0.005 0.000 2.325 132 I HA 0.118 4.288 4.170 -0.000 0.000 0.291 132 I C 0.939 177.049 176.117 -0.012 0.000 1.019 132 I CA -0.105 61.161 61.300 -0.057 0.000 1.302 132 I CB 1.950 39.788 38.000 -0.269 0.000 1.401 132 I HN 0.748 nan 8.210 nan 0.000 0.485 133 T N 4.931 119.477 114.554 -0.014 0.000 2.939 133 T HA 0.222 4.572 4.350 -0.000 0.000 0.254 133 T C 0.450 175.156 174.700 0.010 0.000 1.041 133 T CA 0.495 62.597 62.100 0.003 0.000 1.142 133 T CB 0.276 69.143 68.868 -0.002 0.000 0.874 133 T HN 0.703 nan 8.240 nan 0.000 0.452 134 A N 0.568 123.392 122.820 0.007 0.000 2.520 134 A HA 0.760 5.080 4.320 -0.000 0.000 0.298 134 A C -2.079 175.514 177.584 0.015 0.000 1.051 134 A CA -0.583 51.461 52.037 0.012 0.000 0.690 134 A CB 1.557 20.565 19.000 0.014 0.000 1.281 134 A HN 0.225 nan 8.150 nan 0.000 0.402 135 L N 1.185 122.408 121.223 0.000 0.000 2.562 135 L HA 0.758 5.098 4.340 -0.000 0.000 0.266 135 L C -0.933 175.932 176.870 -0.008 0.000 0.949 135 L CA 0.437 55.279 54.840 0.002 0.000 0.879 135 L CB 2.334 44.346 42.059 -0.079 0.000 1.278 135 L HN 0.767 nan 8.230 nan 0.000 0.404 136 T N 3.585 118.153 114.554 0.022 0.000 2.952 136 T HA 0.650 5.000 4.350 -0.000 0.000 0.305 136 T C -1.153 173.571 174.700 0.039 0.000 1.064 136 T CA -0.524 61.587 62.100 0.019 0.000 1.008 136 T CB 2.036 70.916 68.868 0.020 0.000 1.078 136 T HN 0.257 nan 8.240 nan 0.000 0.459 137 V N 3.991 123.932 119.914 0.044 0.000 2.398 137 V HA 0.458 4.578 4.120 -0.000 0.000 0.286 137 V C -0.186 175.968 176.094 0.101 0.000 1.026 137 V CA -0.821 61.513 62.300 0.058 0.000 0.868 137 V CB 1.256 33.108 31.823 0.048 0.000 0.982 137 V HN 0.742 nan 8.190 nan 0.000 0.443 138 K N 4.749 125.228 120.400 0.130 0.000 2.244 138 K HA 0.481 4.801 4.320 -0.000 0.000 0.260 138 K C -1.133 175.604 176.600 0.230 0.000 0.951 138 K CA -0.688 55.694 56.287 0.158 0.000 0.826 138 K CB 2.180 34.746 32.500 0.111 0.000 1.108 138 K HN 0.707 nan 8.250 nan 0.000 0.433 139 Y N 1.577 121.949 120.300 0.120 0.000 2.350 139 Y HA 0.156 4.706 4.550 -0.000 0.000 0.340 139 Y C -0.404 175.579 175.900 0.139 0.000 1.006 139 Y CA -0.223 57.952 58.100 0.124 0.000 1.166 139 Y CB 1.258 39.784 38.460 0.110 0.000 1.168 139 Y HN 0.598 nan 8.280 nan 0.000 0.502 140 S N 9.685 125.095 115.700 -0.485 0.000 2.601 140 S HA 0.414 4.884 4.470 -0.000 0.000 0.312 140 S C -2.754 171.485 174.600 -0.602 0.000 1.107 140 S CA -1.887 56.070 58.200 -0.404 0.000 1.129 140 S CB 0.400 63.609 63.200 0.015 0.000 0.982 140 S HN 0.589 nan 8.310 nan 0.000 0.469 141 P HA 0.208 nan 4.420 nan 0.000 0.269 141 P C -0.481 176.732 177.300 -0.145 0.000 1.209 141 P CA -0.152 62.734 63.100 -0.357 0.000 0.776 141 P CB 1.072 32.695 31.700 -0.129 0.000 0.876 142 A N 1.655 124.443 122.820 -0.054 0.000 2.594 142 A HA 0.376 4.696 4.320 -0.000 0.000 0.292 142 A C 0.607 178.173 177.584 -0.029 0.000 1.026 142 A CA -0.246 51.767 52.037 -0.039 0.000 0.983 142 A CB -0.560 18.434 19.000 -0.010 0.000 1.233 142 A HN 0.705 nan 8.150 nan 0.000 0.519 143 C N -0.891 118.394 119.300 -0.026 0.000 2.822 143 C HA 0.918 5.378 4.460 -0.000 0.000 0.341 143 C C 0.822 175.746 174.990 -0.110 0.000 1.301 143 C CA -0.203 58.803 59.018 -0.020 0.000 1.706 143 C CB 0.985 28.764 27.740 0.064 0.000 2.178 143 C HN 0.715 nan 8.230 nan 0.000 0.481 144 S N -0.119 115.524 115.700 -0.095 0.000 2.614 144 S HA 0.431 4.901 4.470 -0.000 0.000 0.265 144 S C 0.244 174.771 174.600 -0.121 0.000 1.303 144 S CA -0.186 57.910 58.200 -0.173 0.000 1.000 144 S CB 0.076 63.237 63.200 -0.065 0.000 0.935 144 S HN 0.631 nan 8.310 nan 0.000 0.551 145 F N 1.090 121.054 119.950 0.023 0.000 2.365 145 F HA 0.074 4.601 4.527 -0.000 0.000 0.300 145 F C 1.876 177.682 175.800 0.011 0.000 1.090 145 F CA 0.591 58.602 58.000 0.018 0.000 1.408 145 F CB -0.458 38.549 39.000 0.013 0.000 1.060 145 F HN 0.626 nan 8.300 nan 0.000 0.534 146 E N -0.043 120.257 120.200 0.166 0.000 2.304 146 E HA 0.119 4.469 4.350 -0.000 0.000 0.212 146 E C -0.237 176.399 176.600 0.059 0.000 1.185 146 E CA 0.019 56.479 56.400 0.099 0.000 1.326 146 E CB -0.920 28.825 29.700 0.076 0.000 1.283 146 E HN 0.038 nan 8.360 nan 0.000 0.440 147 T N 1.341 115.932 114.554 0.061 0.000 2.758 147 T HA 0.311 4.661 4.350 -0.000 0.000 0.285 147 T C -0.057 174.619 174.700 -0.039 0.000 0.981 147 T CA -0.536 61.584 62.100 0.033 0.000 0.965 147 T CB 0.723 69.634 68.868 0.071 0.000 0.927 147 T HN 0.144 nan 8.240 nan 0.000 0.448 148 N N 1.190 119.827 118.700 -0.106 0.000 2.493 148 N HA 0.722 5.462 4.740 -0.000 0.000 0.275 148 N C 0.277 175.431 175.510 -0.593 0.000 1.186 148 N CA -0.296 52.615 53.050 -0.232 0.000 0.978 148 N CB 1.113 39.498 38.487 -0.169 0.000 1.184 148 N HN 0.924 nan 8.380 nan 0.000 0.487 149 G N 0.119 108.489 108.800 -0.716 0.000 2.340 149 G HA2 0.055 4.015 3.960 -0.000 0.000 0.527 149 G HA3 0.055 4.015 3.960 -0.000 0.000 0.527 149 G C -1.625 172.781 174.900 -0.823 0.000 1.381 149 G CA -0.939 43.322 45.100 -1.399 0.000 1.001 149 G HN 0.535 nan 8.290 nan 0.000 0.626 150 R N -1.056 118.975 120.500 -0.781 0.000 2.725 150 R HA 0.723 5.063 4.340 -0.000 0.000 0.277 150 R C -1.119 174.906 176.300 -0.458 0.000 0.987 150 R CA -0.784 54.965 56.100 -0.586 0.000 0.901 150 R CB 2.529 32.338 30.300 -0.818 0.000 1.207 150 R HN 0.586 nan 8.270 nan 0.000 0.463 151 V N 1.926 121.668 119.914 -0.287 0.000 2.540 151 V HA 0.776 4.896 4.120 -0.000 0.000 0.302 151 V C -0.695 175.347 176.094 -0.086 0.000 1.035 151 V CA -0.711 61.454 62.300 -0.224 0.000 0.873 151 V CB 1.689 33.229 31.823 -0.472 0.000 0.992 151 V HN 0.907 nan 8.190 nan 0.000 0.428 152 A N 5.453 128.287 122.820 0.024 0.000 2.414 152 A HA 0.967 5.287 4.320 -0.000 0.000 0.306 152 A C -1.300 176.489 177.584 0.342 0.000 1.054 152 A CA -0.549 51.609 52.037 0.203 0.000 0.724 152 A CB 1.458 20.532 19.000 0.123 0.000 1.267 152 A HN 0.760 nan 8.150 nan 0.000 0.418 153 L N 1.378 122.898 121.223 0.494 0.000 2.381 153 L HA 0.837 5.177 4.340 -0.000 0.000 0.268 153 L C 0.386 177.511 176.870 0.425 0.000 0.997 153 L CA -0.628 54.484 54.840 0.453 0.000 0.818 153 L CB 2.605 44.838 42.059 0.290 0.000 1.310 153 L HN 0.914 nan 8.230 nan 0.000 0.416 154 G N 1.010 109.984 108.800 0.291 0.000 2.672 154 G HA2 0.688 4.648 3.960 -0.000 0.000 0.292 154 G HA3 0.688 4.648 3.960 -0.000 0.000 0.292 154 G C -2.343 172.656 174.900 0.165 0.000 1.375 154 G CA -0.352 44.742 45.100 -0.010 0.000 0.890 154 G HN 0.292 nan 8.290 nan 0.000 0.476 155 F N 1.105 121.033 119.950 -0.037 0.000 2.578 155 F HA 0.728 5.255 4.527 -0.000 0.000 0.311 155 F C -1.115 174.675 175.800 -0.017 0.000 1.094 155 F CA -1.270 56.742 58.000 0.021 0.000 0.923 155 F CB 2.627 41.665 39.000 0.064 0.000 1.230 155 F HN 0.452 nan 8.300 nan 0.000 0.450 156 N N 4.035 122.089 118.700 -1.076 0.000 2.295 156 N HA 0.200 4.940 4.740 -0.000 0.000 0.293 156 N C 0.118 174.988 175.510 -1.065 0.000 1.040 156 N CA -0.338 52.242 53.050 -0.784 0.000 0.840 156 N CB 1.675 39.920 38.487 -0.402 0.000 1.468 156 N HN 0.731 nan 8.380 nan 0.000 0.478 157 D N 0.419 120.467 120.400 -0.587 0.000 2.133 157 D HA -0.166 4.474 4.640 -0.000 0.000 0.192 157 D C -0.301 175.830 176.300 -0.282 0.000 1.001 157 D CA 1.654 55.452 54.000 -0.337 0.000 0.844 157 D CB 0.097 40.809 40.800 -0.148 0.000 0.944 157 D HN 0.754 nan 8.370 nan 0.000 0.447 158 D N -1.059 119.208 120.400 -0.222 0.000 2.381 158 D HA 0.320 4.960 4.640 -0.000 0.000 0.235 158 D C 0.573 176.799 176.300 -0.123 0.000 1.068 158 D CA -0.432 53.483 54.000 -0.142 0.000 0.832 158 D CB 1.668 42.414 40.800 -0.089 0.000 1.101 158 D HN -0.006 nan 8.370 nan 0.000 0.515 159 A N 3.040 125.813 122.820 -0.079 0.000 2.131 159 A HA -0.196 4.124 4.320 -0.000 0.000 0.220 159 A C 2.029 179.595 177.584 -0.030 0.000 1.158 159 A CA 1.783 53.798 52.037 -0.036 0.000 0.665 159 A CB -0.535 18.485 19.000 0.033 0.000 0.795 159 A HN 0.689 nan 8.150 nan 0.000 0.460 160 S N -0.018 115.663 115.700 -0.032 0.000 2.406 160 S HA -0.057 4.413 4.470 -0.000 0.000 0.228 160 S C 0.329 174.905 174.600 -0.040 0.000 1.020 160 S CA 0.399 58.583 58.200 -0.026 0.000 0.965 160 S CB -0.421 62.767 63.200 -0.020 0.000 0.798 160 S HN 0.490 nan 8.310 nan 0.000 0.488 161 D N 3.192 123.557 120.400 -0.059 0.000 2.399 161 D HA 0.285 4.925 4.640 -0.000 0.000 0.241 161 D C 0.521 176.779 176.300 -0.070 0.000 1.133 161 D CA 0.390 54.351 54.000 -0.065 0.000 0.890 161 D CB 0.877 41.629 40.800 -0.081 0.000 1.201 161 D HN 0.472 nan 8.370 nan 0.000 0.432 162 T N -0.658 113.856 114.554 -0.066 0.000 2.898 162 T HA 0.384 4.734 4.350 -0.000 0.000 0.301 162 T C -2.070 172.573 174.700 -0.096 0.000 1.049 162 T CA -1.360 60.698 62.100 -0.070 0.000 1.095 162 T CB 0.674 69.507 68.868 -0.059 0.000 0.976 162 T HN 0.152 nan 8.240 nan 0.000 0.539 163 P HA 0.304 nan 4.420 nan 0.000 0.272 163 P C -2.677 174.504 177.300 -0.198 0.000 1.240 163 P CA -1.349 61.659 63.100 -0.153 0.000 0.791 163 P CB -0.864 30.753 31.700 -0.139 0.000 0.978 164 P HA 0.111 nan 4.420 nan 0.000 0.272 164 P C 0.681 177.749 177.300 -0.387 0.000 1.223 164 P CA 0.135 63.019 63.100 -0.360 0.000 0.784 164 P CB 0.193 31.596 31.700 -0.496 0.000 0.923 165 T N -3.119 111.351 114.554 -0.139 0.000 3.043 165 T HA 0.189 4.539 4.350 -0.000 0.000 0.272 165 T C 0.281 175.116 174.700 0.226 0.000 0.990 165 T CA 0.124 62.264 62.100 0.067 0.000 0.897 165 T CB -0.474 68.419 68.868 0.042 0.000 1.111 165 T HN 0.500 nan 8.240 nan 0.000 0.529 166 T N -0.950 113.697 114.554 0.156 0.000 2.907 166 T HA 0.531 4.880 4.350 -0.000 0.000 0.292 166 T C 0.531 175.382 174.700 0.251 0.000 1.043 166 T CA -0.967 61.249 62.100 0.195 0.000 1.003 166 T CB 2.208 71.131 68.868 0.092 0.000 1.084 166 T HN -0.228 nan 8.240 nan 0.000 0.483 167 K N 1.105 121.645 120.400 0.233 0.000 2.360 167 K HA 0.001 4.321 4.320 -0.000 0.000 0.201 167 K C 1.934 178.663 176.600 0.215 0.000 1.046 167 K CA 0.572 56.977 56.287 0.197 0.000 0.945 167 K CB -0.463 32.067 32.500 0.050 0.000 0.750 167 K HN 0.502 nan 8.250 nan 0.000 0.464 168 V N 0.287 120.307 119.914 0.177 0.000 2.407 168 V HA -0.119 4.001 4.120 -0.000 0.000 0.245 168 V C 2.442 178.621 176.094 0.141 0.000 1.041 168 V CA 1.984 64.394 62.300 0.184 0.000 1.040 168 V CB -0.834 31.053 31.823 0.107 0.000 0.671 168 V HN 0.353 nan 8.190 nan 0.000 0.455 169 G N -0.367 108.475 108.800 0.070 0.000 2.459 169 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.217 169 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.217 169 G C 0.723 175.603 174.900 -0.033 0.000 1.183 169 G CA 0.457 45.556 45.100 -0.002 0.000 0.776 169 G HN 0.483 nan 8.290 nan 0.000 0.552 170 F N -0.196 119.609 119.950 -0.241 0.000 2.502 170 F HA 0.407 4.934 4.527 -0.000 0.000 0.371 170 F C 0.735 176.264 175.800 -0.451 0.000 1.083 170 F CA 0.055 57.837 58.000 -0.364 0.000 1.174 170 F CB 0.266 39.010 39.000 -0.428 0.000 1.096 170 F HN 0.369 nan 8.300 nan 0.000 0.545 171 Y N 1.556 121.676 120.300 -0.299 0.000 3.630 171 Y HA -0.275 4.275 4.550 -0.000 0.000 0.374 171 Y C 1.180 176.994 175.900 -0.143 0.000 1.362 171 Y CA 0.242 58.099 58.100 -0.405 0.000 1.393 171 Y CB -1.014 37.377 38.460 -0.116 0.000 0.734 171 Y HN 0.423 nan 8.280 nan 0.000 0.350 172 D N 1.464 121.901 120.400 0.063 0.000 2.350 172 D HA 0.191 4.831 4.640 -0.000 0.000 0.213 172 D C 0.547 176.862 176.300 0.024 0.000 1.031 172 D CA 0.485 54.523 54.000 0.062 0.000 0.861 172 D CB 0.280 41.102 40.800 0.037 0.000 0.926 172 D HN 0.215 nan 8.370 nan 0.000 0.520 173 L N 0.189 121.388 121.223 -0.041 0.000 2.467 173 L HA 0.130 4.470 4.340 -0.000 0.000 0.270 173 L C 2.078 178.972 176.870 0.041 0.000 1.205 173 L CA -0.141 54.656 54.840 -0.072 0.000 0.828 173 L CB 0.829 42.744 42.059 -0.239 0.000 1.101 173 L HN 0.045 nan 8.230 nan 0.000 0.479 174 G N 2.553 111.356 108.800 0.004 0.000 2.553 174 G HA2 -0.180 3.780 3.960 -0.000 0.000 0.218 174 G HA3 -0.180 3.780 3.960 -0.000 0.000 0.218 174 G C 0.586 175.519 174.900 0.055 0.000 1.195 174 G CA 0.760 45.883 45.100 0.039 0.000 0.779 174 G HN 0.559 nan 8.290 nan 0.000 0.577 175 K N -0.089 120.355 120.400 0.073 0.000 2.422 175 K HA 0.532 4.852 4.320 -0.000 0.000 0.251 175 K C -1.476 175.139 176.600 0.026 0.000 0.933 175 K CA -0.693 55.601 56.287 0.011 0.000 0.798 175 K CB 2.189 34.735 32.500 0.077 0.000 1.238 175 K HN 0.674 nan 8.250 nan 0.000 0.428 176 H N -2.166 116.916 119.070 0.019 0.000 3.064 176 H HA 0.641 5.197 4.556 -0.000 0.000 0.352 176 H C -1.511 173.914 175.328 0.162 0.000 1.260 176 H CA -0.970 55.088 56.048 0.017 0.000 1.160 176 H CB 1.163 30.822 29.762 -0.171 0.000 1.879 176 H HN 0.168 nan 8.280 nan 0.000 0.544 177 V N 1.487 121.620 119.914 0.366 0.000 2.808 177 V HA 0.442 4.562 4.120 -0.000 0.000 0.308 177 V C -1.026 175.287 176.094 0.365 0.000 1.099 177 V CA -0.721 61.761 62.300 0.305 0.000 0.920 177 V CB 1.942 33.884 31.823 0.198 0.000 1.014 177 V HN 0.881 nan 8.190 nan 0.000 0.425 178 E N 1.110 121.505 120.200 0.326 0.000 2.277 178 E HA 0.835 5.185 4.350 -0.000 0.000 0.266 178 E C -0.603 176.097 176.600 0.167 0.000 0.901 178 E CA -0.534 56.028 56.400 0.271 0.000 0.782 178 E CB 2.297 32.207 29.700 0.350 0.000 1.228 178 E HN 0.662 nan 8.360 nan 0.000 0.424 179 T N -0.271 114.336 114.554 0.088 0.000 2.853 179 T HA 0.700 5.050 4.350 -0.000 0.000 0.311 179 T C -1.388 173.318 174.700 0.010 0.000 1.307 179 T CA -0.500 61.645 62.100 0.074 0.000 1.019 179 T CB 0.987 69.929 68.868 0.124 0.000 1.264 179 T HN 0.555 nan 8.240 nan 0.000 0.497 180 A N 1.685 124.530 122.820 0.042 0.000 2.407 180 A HA 0.648 4.968 4.320 -0.000 0.000 0.248 180 A C 1.744 179.366 177.584 0.063 0.000 1.082 180 A CA 0.370 52.411 52.037 0.007 0.000 0.785 180 A CB -0.209 18.814 19.000 0.038 0.000 1.020 180 A HN 1.369 nan 8.150 nan 0.000 0.489 181 A N 1.109 123.931 122.820 0.005 0.000 1.948 181 A HA -0.190 4.130 4.320 -0.000 0.000 0.220 181 A C 1.871 179.643 177.584 0.312 0.000 1.177 181 A CA 1.943 54.071 52.037 0.152 0.000 0.636 181 A CB -0.342 18.714 19.000 0.094 0.000 0.815 181 A HN 0.950 nan 8.150 nan 0.000 0.449 182 Q N -0.089 119.842 119.800 0.219 0.000 2.280 182 Q HA 0.080 4.420 4.340 -0.000 0.000 0.202 182 Q C -0.802 175.355 176.000 0.262 0.000 0.903 182 Q CA 0.536 56.475 55.803 0.227 0.000 0.948 182 Q CB -0.486 28.390 28.738 0.229 0.000 1.058 182 Q HN 0.338 nan 8.270 nan 0.000 0.493 183 T N 1.407 116.131 114.554 0.284 0.000 2.812 183 T HA 0.662 5.012 4.350 -0.000 0.000 0.282 183 T C -0.462 174.403 174.700 0.274 0.000 0.990 183 T CA -0.270 61.975 62.100 0.242 0.000 0.960 183 T CB 1.567 70.545 68.868 0.185 0.000 0.948 183 T HN 0.380 nan 8.240 nan 0.000 0.438 184 A N 3.182 126.096 122.820 0.157 0.000 2.466 184 A HA 0.626 4.946 4.320 -0.000 0.000 0.238 184 A C 0.291 177.991 177.584 0.193 0.000 1.074 184 A CA 0.137 52.244 52.037 0.116 0.000 0.774 184 A CB 0.134 19.150 19.000 0.027 0.000 1.015 184 A HN 0.619 nan 8.150 nan 0.000 0.498 185 K N 0.732 121.271 120.400 0.231 0.000 2.572 185 K HA 0.439 4.759 4.320 -0.000 0.000 0.263 185 K C -2.208 174.502 176.600 0.182 0.000 0.932 185 K CA -0.425 55.980 56.287 0.198 0.000 0.838 185 K CB 1.472 34.105 32.500 0.221 0.000 1.366 185 K HN 0.596 nan 8.250 nan 0.000 0.425 186 D N 1.968 122.445 120.400 0.128 0.000 2.252 186 D HA 0.366 5.006 4.640 -0.000 0.000 0.245 186 D C -0.981 175.380 176.300 0.102 0.000 1.009 186 D CA -0.389 53.676 54.000 0.108 0.000 0.870 186 D CB 1.713 42.554 40.800 0.069 0.000 1.251 186 D HN 0.357 nan 8.370 nan 0.000 0.460 187 L N 2.679 123.959 121.223 0.095 0.000 2.324 187 L HA 0.359 4.699 4.340 -0.000 0.000 0.274 187 L C -1.063 175.830 176.870 0.039 0.000 1.012 187 L CA -0.901 53.988 54.840 0.082 0.000 0.859 187 L CB 1.291 43.417 42.059 0.112 0.000 1.224 187 L HN 0.164 nan 8.230 nan 0.000 0.429 188 V N 6.222 126.149 119.914 0.021 0.000 2.348 188 V HA 0.522 4.642 4.120 -0.000 0.000 0.270 188 V C 0.196 176.265 176.094 -0.042 0.000 1.037 188 V CA -0.337 61.960 62.300 -0.006 0.000 0.872 188 V CB 0.628 32.453 31.823 0.004 0.000 1.002 188 V HN 0.667 nan 8.190 nan 0.000 0.464 189 I N 8.323 128.830 120.570 -0.105 0.000 2.529 189 I HA 0.361 4.531 4.170 -0.000 0.000 0.284 189 I C -1.835 174.213 176.117 -0.115 0.000 1.082 189 I CA -1.615 59.543 61.300 -0.237 0.000 1.406 189 I CB 1.082 38.797 38.000 -0.476 0.000 1.405 189 I HN 0.494 nan 8.210 nan 0.000 0.548 190 P HA 0.238 nan 4.420 nan 0.000 0.274 190 P C -1.070 176.293 177.300 0.105 0.000 1.237 190 P CA -0.240 62.872 63.100 0.020 0.000 0.793 190 P CB 0.854 32.579 31.700 0.042 0.000 0.977 191 V N 1.782 121.767 119.914 0.118 0.000 2.638 191 V HA 0.295 4.415 4.120 -0.000 0.000 0.306 191 V C -0.623 175.545 176.094 0.123 0.000 1.052 191 V CA -0.606 61.812 62.300 0.196 0.000 0.885 191 V CB 1.948 33.860 31.823 0.148 0.000 0.999 191 V HN 0.640 nan 8.190 nan 0.000 0.424 192 D N 2.922 123.398 120.400 0.127 0.000 2.332 192 D HA 0.402 5.042 4.640 -0.000 0.000 0.252 192 D C 1.105 177.443 176.300 0.063 0.000 1.050 192 D CA -0.255 53.781 54.000 0.060 0.000 0.970 192 D CB 1.687 42.498 40.800 0.017 0.000 1.141 192 D HN 0.534 nan 8.370 nan 0.000 0.485 193 G N -0.401 108.415 108.800 0.027 0.000 2.848 193 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.208 193 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.208 193 G C 0.541 175.434 174.900 -0.012 0.000 1.152 193 G CA -0.153 44.953 45.100 0.010 0.000 0.789 193 G HN 0.280 nan 8.290 nan 0.000 0.531 194 K N 1.299 121.693 120.400 -0.011 0.000 2.484 194 K HA 0.235 4.555 4.320 -0.000 0.000 0.280 194 K C 0.024 176.559 176.600 -0.108 0.000 1.013 194 K CA 0.465 56.722 56.287 -0.050 0.000 1.029 194 K CB 0.438 32.913 32.500 -0.041 0.000 0.902 194 K HN -0.029 nan 8.250 nan 0.000 0.481 195 T N 5.581 120.043 114.554 -0.154 0.000 2.758 195 T HA 0.425 4.775 4.350 -0.000 0.000 0.285 195 T C -0.460 174.059 174.700 -0.303 0.000 0.981 195 T CA -0.921 61.033 62.100 -0.243 0.000 0.965 195 T CB 0.499 69.251 68.868 -0.194 0.000 0.927 195 T HN 0.523 nan 8.240 nan 0.000 0.448 196 R N 1.977 122.204 120.500 -0.456 0.000 2.912 196 R HA 0.556 4.896 4.340 -0.000 0.000 0.262 196 R C -1.084 175.087 176.300 -0.216 0.000 1.057 196 R CA -0.867 55.039 56.100 -0.323 0.000 0.981 196 R CB 0.621 30.826 30.300 -0.158 0.000 1.201 196 R HN 0.324 nan 8.270 nan 0.000 0.484 197 F N 0.699 120.674 119.950 0.043 0.000 2.496 197 F HA 0.282 4.809 4.527 0.000 0.000 0.344 197 F C 1.108 177.086 175.800 0.297 0.000 1.155 197 F CA -0.157 57.928 58.000 0.141 0.000 1.302 197 F CB 0.450 39.511 39.000 0.103 0.000 1.159 197 F HN 0.219 nan 8.300 nan 0.000 0.595 198 I N 3.051 123.941 120.570 0.534 0.000 2.395 198 I HA 0.193 4.363 4.170 -0.000 0.000 0.289 198 I C 0.553 176.821 176.117 0.252 0.000 1.023 198 I CA -0.759 60.764 61.300 0.370 0.000 1.350 198 I CB 0.927 39.071 38.000 0.240 0.000 1.409 198 I HN 0.506 nan 8.210 nan 0.000 0.507 199 R N 4.773 125.388 120.500 0.191 0.000 2.566 199 R HA -0.106 4.234 4.340 -0.000 0.000 0.273 199 R C -0.009 176.337 176.300 0.076 0.000 0.981 199 R CA 0.605 56.778 56.100 0.122 0.000 1.091 199 R CB 0.472 30.832 30.300 0.100 0.000 0.924 199 R HN 0.609 nan 8.270 nan 0.000 0.411 200 D N 0.496 120.919 120.400 0.039 0.000 2.422 200 D HA 0.069 4.709 4.640 -0.000 0.000 0.218 200 D C -0.070 176.231 176.300 0.001 0.000 1.047 200 D CA 0.946 54.954 54.000 0.012 0.000 0.885 200 D CB 0.498 41.285 40.800 -0.021 0.000 1.035 200 D HN 0.612 nan 8.370 nan 0.000 0.502 201 S N -1.395 114.306 115.700 0.002 0.000 2.661 201 S HA 0.582 5.052 4.470 -0.000 0.000 0.268 201 S C 0.699 175.301 174.600 0.003 0.000 1.162 201 S CA -0.123 58.075 58.200 -0.005 0.000 0.817 201 S CB 1.283 64.474 63.200 -0.015 0.000 1.141 201 S HN -0.087 nan 8.310 nan 0.000 0.477 202 A N 1.239 124.058 122.820 -0.003 0.000 2.015 202 A HA 0.097 4.417 4.320 -0.000 0.000 0.219 202 A C 1.939 179.524 177.584 0.002 0.000 1.163 202 A CA 1.782 53.819 52.037 0.001 0.000 0.646 202 A CB -1.297 17.701 19.000 -0.005 0.000 0.806 202 A HN 1.576 nan 8.150 nan 0.000 0.448 203 S N -0.076 115.622 115.700 -0.004 0.000 2.701 203 S HA 0.067 4.537 4.470 -0.000 0.000 0.220 203 S C 0.015 174.614 174.600 -0.001 0.000 0.954 203 S CA -0.245 57.952 58.200 -0.005 0.000 0.936 203 S CB -0.296 62.897 63.200 -0.011 0.000 0.777 203 S HN 0.433 nan 8.310 nan 0.000 0.518 204 D N 2.428 122.833 120.400 0.007 0.000 2.354 204 D HA 0.211 4.851 4.640 -0.000 0.000 0.247 204 D C -0.594 175.723 176.300 0.027 0.000 1.138 204 D CA -0.115 53.894 54.000 0.015 0.000 0.958 204 D CB 0.714 41.530 40.800 0.028 0.000 1.144 204 D HN 0.119 nan 8.370 nan 0.000 0.458 205 D N 0.285 120.706 120.400 0.035 0.000 2.316 205 D HA 0.213 4.853 4.640 -0.000 0.000 0.245 205 D C 0.636 176.969 176.300 0.055 0.000 1.171 205 D CA -0.410 53.612 54.000 0.038 0.000 0.856 205 D CB 1.357 42.178 40.800 0.035 0.000 1.090 205 D HN 0.311 nan 8.370 nan 0.000 0.476 206 A N 5.215 128.063 122.820 0.046 0.000 1.948 206 A HA -0.216 4.104 4.320 -0.000 0.000 0.220 206 A C 1.937 179.555 177.584 0.057 0.000 1.177 206 A CA 1.360 53.431 52.037 0.056 0.000 0.636 206 A CB -0.244 18.777 19.000 0.035 0.000 0.815 206 A HN 0.648 nan 8.150 nan 0.000 0.449 207 K N -1.023 119.398 120.400 0.035 0.000 2.283 207 K HA 0.079 4.399 4.320 -0.000 0.000 0.202 207 K C 1.721 178.345 176.600 0.041 0.000 1.048 207 K CA 0.913 57.214 56.287 0.024 0.000 0.948 207 K CB -0.136 32.369 32.500 0.008 0.000 0.742 207 K HN 0.543 nan 8.250 nan 0.000 0.458 208 L N -0.227 121.034 121.223 0.064 0.000 2.425 208 L HA 0.031 4.371 4.340 -0.000 0.000 0.215 208 L C 1.741 178.691 176.870 0.133 0.000 1.065 208 L CA 0.377 55.268 54.840 0.085 0.000 0.842 208 L CB 0.508 42.620 42.059 0.088 0.000 1.033 208 L HN -0.093 nan 8.230 nan 0.000 0.474 209 V N -0.956 119.052 119.914 0.157 0.000 3.523 209 V HA 0.138 4.258 4.120 -0.000 0.000 0.255 209 V C -0.061 176.222 176.094 0.314 0.000 1.226 209 V CA 0.200 62.641 62.300 0.236 0.000 1.092 209 V CB 0.469 32.417 31.823 0.208 0.000 0.817 209 V HN 0.261 nan 8.190 nan 0.000 0.458 210 D N -1.295 119.255 120.400 0.249 0.000 2.217 210 D HA 0.210 4.850 4.640 -0.000 0.000 0.248 210 D C 0.394 176.901 176.300 0.345 0.000 1.008 210 D CA -0.396 53.785 54.000 0.301 0.000 0.914 210 D CB 1.832 42.753 40.800 0.201 0.000 1.182 210 D HN 0.098 nan 8.370 nan 0.000 0.451 211 F N 0.657 120.785 119.950 0.295 0.000 2.187 211 F HA 0.149 4.676 4.527 -0.000 0.000 0.295 211 F C 1.179 177.153 175.800 0.289 0.000 1.091 211 F CA 1.536 59.721 58.000 0.309 0.000 1.308 211 F CB 0.411 39.638 39.000 0.378 0.000 1.030 211 F HN 0.523 nan 8.300 nan 0.000 0.487 212 G N -0.516 108.465 108.800 0.303 0.000 2.441 212 G HA2 0.335 4.295 3.960 -0.000 0.000 0.225 212 G HA3 0.335 4.295 3.960 -0.000 0.000 0.225 212 G C -1.539 173.387 174.900 0.043 0.000 1.200 212 G CA -0.809 44.294 45.100 0.006 0.000 0.947 212 G HN 0.228 nan 8.290 nan 0.000 0.484 213 R N -0.546 119.842 120.500 -0.187 0.000 2.561 213 R HA 0.594 4.934 4.340 -0.000 0.000 0.266 213 R C -1.600 174.768 176.300 0.113 0.000 1.091 213 R CA -0.710 55.407 56.100 0.029 0.000 0.927 213 R CB 1.505 31.776 30.300 -0.049 0.000 1.240 213 R HN 0.503 nan 8.270 nan 0.000 0.449 214 I N 3.743 124.512 120.570 0.332 0.000 2.460 214 I HA 0.465 4.635 4.170 -0.000 0.000 0.298 214 I C -0.486 175.873 176.117 0.404 0.000 0.989 214 I CA -1.057 60.497 61.300 0.423 0.000 1.173 214 I CB 2.111 40.381 38.000 0.450 0.000 1.338 214 I HN 0.244 nan 8.210 nan 0.000 0.456 215 V N 6.163 126.295 119.914 0.363 0.000 2.709 215 V HA 0.456 4.576 4.120 -0.000 0.000 0.308 215 V C -0.757 175.625 176.094 0.480 0.000 1.062 215 V CA -0.670 61.839 62.300 0.348 0.000 0.901 215 V CB 2.256 34.216 31.823 0.228 0.000 1.003 215 V HN 0.444 nan 8.190 nan 0.000 0.425 216 L N 3.457 124.950 121.223 0.451 0.000 2.362 216 L HA 0.939 5.279 4.340 -0.000 0.000 0.271 216 L C -0.373 176.678 176.870 0.302 0.000 1.002 216 L CA 0.329 55.408 54.840 0.398 0.000 0.818 216 L CB 2.198 44.515 42.059 0.431 0.000 1.298 216 L HN 0.695 nan 8.230 nan 0.000 0.420 217 S N 1.961 117.760 115.700 0.165 0.000 2.540 217 S HA 0.851 5.321 4.470 -0.000 0.000 0.275 217 S C -1.126 173.490 174.600 0.027 0.000 1.123 217 S CA -0.323 57.893 58.200 0.026 0.000 0.907 217 S CB 1.586 64.694 63.200 -0.153 0.000 1.081 217 S HN 0.818 nan 8.310 nan 0.000 0.476 218 T N 3.947 118.519 114.554 0.030 0.000 2.886 218 T HA 0.767 5.117 4.350 -0.000 0.000 0.292 218 T C -1.815 173.033 174.700 0.246 0.000 1.012 218 T CA -0.389 61.749 62.100 0.064 0.000 0.982 218 T CB 1.024 69.833 68.868 -0.099 0.000 1.018 218 T HN 0.669 nan 8.240 nan 0.000 0.451 219 Y N -1.664 118.773 120.300 0.228 0.000 2.702 219 Y HA 0.606 5.156 4.550 -0.000 0.000 0.336 219 Y C 0.580 176.554 175.900 0.123 0.000 1.203 219 Y CA -0.805 57.391 58.100 0.159 0.000 1.072 219 Y CB 0.559 39.014 38.460 -0.008 0.000 1.327 219 Y HN 0.860 nan 8.280 nan 0.000 0.456 220 G N -0.131 108.791 108.800 0.204 0.000 2.143 220 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.249 220 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.249 220 G C -0.517 174.256 174.900 -0.211 0.000 0.981 220 G CA 0.065 45.147 45.100 -0.030 0.000 0.665 220 G HN 0.632 nan 8.290 nan 0.000 0.528 221 F N 0.876 120.810 119.950 -0.025 0.000 2.371 221 F HA 0.478 5.005 4.527 -0.000 0.000 0.329 221 F C 1.200 176.995 175.800 -0.009 0.000 1.107 221 F CA -0.087 57.898 58.000 -0.024 0.000 1.137 221 F CB 1.038 40.019 39.000 -0.031 0.000 1.214 221 F HN 0.102 nan 8.300 nan 0.000 0.536 222 D N -0.267 120.217 120.400 0.140 0.000 2.463 222 D HA 0.132 4.772 4.640 -0.000 0.000 0.224 222 D C -0.356 175.998 176.300 0.090 0.000 1.174 222 D CA -0.271 53.781 54.000 0.086 0.000 0.829 222 D CB 0.125 40.947 40.800 0.037 0.000 0.993 222 D HN 0.369 nan 8.370 nan 0.000 0.497 223 K N 0.401 120.876 120.400 0.125 0.000 2.553 223 K HA 0.587 4.907 4.320 -0.000 0.000 0.250 223 K C 0.287 176.921 176.600 0.056 0.000 0.953 223 K CA -0.702 55.630 56.287 0.076 0.000 0.800 223 K CB 1.991 34.533 32.500 0.070 0.000 1.243 223 K HN -0.076 nan 8.250 nan 0.000 0.435 224 A N 2.882 125.715 122.820 0.022 0.000 3.246 224 A HA -0.141 4.179 4.320 -0.000 0.000 0.432 224 A C -0.211 177.343 177.584 -0.049 0.000 0.580 224 A CA 1.230 53.261 52.037 -0.011 0.000 1.769 224 A CB -0.473 18.519 19.000 -0.013 0.000 0.976 224 A HN 0.836 nan 8.150 nan 0.000 0.571 225 D N 0.094 120.463 120.400 -0.053 0.000 2.348 225 D HA 0.469 5.109 4.640 -0.000 0.000 0.253 225 D C -0.225 176.040 176.300 -0.059 0.000 1.161 225 D CA 1.007 54.964 54.000 -0.073 0.000 0.876 225 D CB 0.931 41.697 40.800 -0.057 0.000 1.160 225 D HN 0.443 nan 8.370 nan 0.000 0.459 226 T N -0.036 114.471 114.554 -0.078 0.000 3.486 226 T HA 0.217 4.567 4.350 -0.000 0.000 0.375 226 T C -1.032 173.630 174.700 -0.063 0.000 1.459 226 T CA -0.869 61.202 62.100 -0.048 0.000 1.151 226 T CB 0.828 69.684 68.868 -0.020 0.000 1.336 226 T HN 0.195 nan 8.240 nan 0.000 0.477 227 V N 4.862 124.757 119.914 -0.032 0.000 2.614 227 V HA 0.687 4.807 4.120 -0.000 0.000 0.291 227 V C 1.095 177.195 176.094 0.010 0.000 1.049 227 V CA 0.652 62.939 62.300 -0.021 0.000 1.038 227 V CB 0.953 32.771 31.823 -0.008 0.000 0.980 227 V HN 0.997 nan 8.190 nan 0.000 0.481 228 V N 1.698 121.633 119.914 0.037 0.000 3.562 228 V HA 0.850 4.970 4.120 -0.000 0.000 0.270 228 V C 0.819 177.004 176.094 0.152 0.000 1.418 228 V CA 0.761 63.130 62.300 0.115 0.000 1.033 228 V CB -0.272 31.672 31.823 0.202 0.000 0.820 228 V HN 1.575 nan 8.190 nan 0.000 0.441 229 G N -0.085 108.804 108.800 0.149 0.000 2.428 229 G HA2 0.617 4.577 3.960 -0.000 0.000 0.304 229 G HA3 0.617 4.577 3.960 -0.000 0.000 0.304 229 G C -2.013 172.950 174.900 0.104 0.000 1.303 229 G CA -0.451 44.719 45.100 0.116 0.000 0.825 229 G HN 0.356 nan 8.290 nan 0.000 0.484 230 E N -1.006 119.218 120.200 0.040 0.000 2.408 230 E HA 0.586 4.936 4.350 -0.000 0.000 0.275 230 E C -1.494 175.073 176.600 -0.056 0.000 0.935 230 E CA -0.969 55.390 56.400 -0.067 0.000 0.775 230 E CB 2.531 32.077 29.700 -0.258 0.000 1.277 230 E HN 0.495 nan 8.360 nan 0.000 0.455 231 L N -0.989 120.138 121.223 -0.160 0.000 2.341 231 L HA 0.629 4.969 4.340 -0.000 0.000 0.278 231 L C -0.938 175.745 176.870 -0.310 0.000 1.005 231 L CA -0.589 54.212 54.840 -0.065 0.000 0.818 231 L CB 0.239 42.333 42.059 0.059 0.000 1.259 231 L HN 0.421 nan 8.230 nan 0.000 0.418 232 F N 2.669 122.595 119.950 -0.040 0.000 2.458 232 F HA 0.632 5.159 4.527 -0.000 0.000 0.330 232 F C 0.115 175.883 175.800 -0.053 0.000 1.082 232 F CA -0.589 57.379 58.000 -0.054 0.000 0.995 232 F CB 2.033 41.004 39.000 -0.049 0.000 1.170 232 F HN 0.480 nan 8.300 nan 0.000 0.478 233 I N 2.670 123.318 120.570 0.131 0.000 2.339 233 I HA 0.293 4.463 4.170 -0.000 0.000 0.290 233 I C -0.983 175.215 176.117 0.134 0.000 0.994 233 I CA -0.387 60.977 61.300 0.106 0.000 1.191 233 I CB 1.136 39.167 38.000 0.051 0.000 1.343 233 I HN 0.628 nan 8.210 nan 0.000 0.458 234 Q N 7.947 127.797 119.800 0.083 0.000 2.348 234 Q HA 0.402 4.742 4.340 -0.000 0.000 0.265 234 Q C -1.916 174.109 176.000 0.040 0.000 0.998 234 Q CA -0.628 55.153 55.803 -0.037 0.000 0.831 234 Q CB 1.268 29.985 28.738 -0.035 0.000 1.251 234 Q HN 0.662 nan 8.270 nan 0.000 0.456 235 Y N -0.324 119.995 120.300 0.032 0.000 2.669 235 Y HA 0.823 5.373 4.550 -0.000 0.000 0.335 235 Y C -1.147 174.738 175.900 -0.025 0.000 1.116 235 Y CA -1.333 56.771 58.100 0.007 0.000 1.081 235 Y CB 1.702 40.192 38.460 0.050 0.000 1.297 235 Y HN 0.302 nan 8.280 nan 0.000 0.484 236 T N 3.250 117.968 114.554 0.273 0.000 3.348 236 T HA 0.517 4.867 4.350 -0.000 0.000 0.328 236 T C -1.087 173.662 174.700 0.083 0.000 0.913 236 T CA -0.459 61.731 62.100 0.150 0.000 1.043 236 T CB 0.107 69.003 68.868 0.045 0.000 1.021 236 T HN 0.895 nan 8.240 nan 0.000 0.461 237 I N -0.054 120.545 120.570 0.047 0.000 2.892 237 I HA 0.944 5.114 4.170 -0.000 0.000 0.306 237 I C -1.449 174.617 176.117 -0.085 0.000 1.078 237 I CA -1.337 59.921 61.300 -0.070 0.000 1.032 237 I CB 2.162 40.034 38.000 -0.213 0.000 1.229 237 I HN 0.204 nan 8.210 nan 0.000 0.435 238 V N 5.400 125.261 119.914 -0.089 0.000 2.378 238 V HA 0.425 4.545 4.120 -0.000 0.000 0.288 238 V C 0.080 176.077 176.094 -0.161 0.000 1.016 238 V CA -0.507 61.722 62.300 -0.118 0.000 0.840 238 V CB 1.231 33.003 31.823 -0.084 0.000 0.994 238 V HN 0.542 nan 8.190 nan 0.000 0.431 239 L N 4.827 125.864 121.223 -0.310 0.000 2.334 239 L HA 0.768 5.108 4.340 -0.000 0.000 0.277 239 L C 0.400 177.028 176.870 -0.403 0.000 1.075 239 L CA 0.172 54.709 54.840 -0.505 0.000 0.804 239 L CB 1.708 43.072 42.059 -1.158 0.000 1.174 239 L HN 0.889 nan 8.230 nan 0.000 0.438 240 S N -0.050 115.576 115.700 -0.123 0.000 2.625 240 S HA 0.427 4.897 4.470 -0.000 0.000 0.271 240 S C -0.859 173.903 174.600 0.271 0.000 1.161 240 S CA -0.859 57.396 58.200 0.092 0.000 0.820 240 S CB 1.904 65.110 63.200 0.010 0.000 1.137 240 S HN 0.721 nan 8.310 nan 0.000 0.470 241 D N 1.298 121.832 120.400 0.223 0.000 2.990 241 D HA -0.074 4.566 4.640 -0.000 0.000 0.245 241 D C -2.480 173.945 176.300 0.207 0.000 1.120 241 D CA 0.249 54.354 54.000 0.174 0.000 0.838 241 D CB -0.576 40.298 40.800 0.124 0.000 1.000 241 D HN 0.450 nan 8.370 nan 0.000 0.420 242 P HA 0.195 nan 4.420 nan 0.000 0.267 242 P C 0.102 177.352 177.300 -0.082 0.000 1.200 242 P CA 0.084 63.110 63.100 -0.123 0.000 0.772 242 P CB 1.550 33.155 31.700 -0.158 0.000 0.855 243 T N -0.081 114.385 114.554 -0.147 0.000 2.618 243 T HA 0.377 4.727 4.350 -0.000 0.000 0.293 243 T C -0.946 173.700 174.700 -0.090 0.000 1.093 243 T CA -0.863 61.199 62.100 -0.063 0.000 1.061 243 T CB 0.811 69.682 68.868 0.004 0.000 1.498 243 T HN 0.460 nan 8.240 nan 0.000 0.494 244 K N 1.193 121.566 120.400 -0.045 0.000 2.295 244 K HA 0.409 4.729 4.320 -0.000 0.000 0.270 244 K C -0.391 176.185 176.600 -0.039 0.000 1.011 244 K CA -0.330 55.933 56.287 -0.040 0.000 0.953 244 K CB 0.065 32.555 32.500 -0.018 0.000 0.956 244 K HN 0.405 nan 8.250 nan 0.000 0.477 245 T N 2.211 116.744 114.554 -0.036 0.000 2.867 245 T HA 0.177 4.527 4.350 -0.000 0.000 0.297 245 T C 0.503 175.208 174.700 0.008 0.000 0.989 245 T CA -0.136 61.953 62.100 -0.018 0.000 1.159 245 T CB 0.679 69.544 68.868 -0.005 0.000 0.928 245 T HN 0.714 nan 8.240 nan 0.000 0.538 246 A N 3.866 126.698 122.820 0.021 0.000 2.409 246 A HA 0.345 4.665 4.320 -0.000 0.000 0.246 246 A C 0.691 178.296 177.584 0.035 0.000 1.099 246 A CA -0.558 51.496 52.037 0.027 0.000 0.789 246 A CB 0.065 19.087 19.000 0.036 0.000 1.053 246 A HN 0.907 nan 8.150 nan 0.000 0.503 247 K N -0.250 120.165 120.400 0.026 0.000 2.237 247 K HA 0.402 4.722 4.320 -0.000 0.000 0.270 247 K C -0.192 176.440 176.600 0.054 0.000 1.015 247 K CA -0.129 56.179 56.287 0.036 0.000 0.949 247 K CB 0.673 33.183 32.500 0.017 0.000 0.976 247 K HN 0.492 nan 8.250 nan 0.000 0.472 248 I N 1.253 121.887 120.570 0.106 0.000 3.854 248 I HA -0.060 4.110 4.170 -0.000 0.000 0.312 248 I C -0.029 176.237 176.117 0.248 0.000 1.273 248 I CA -0.143 61.271 61.300 0.190 0.000 1.298 248 I CB 0.479 38.616 38.000 0.229 0.000 1.071 248 I HN 0.681 nan 8.210 nan 0.000 0.428 249 S N 0.454 116.242 115.700 0.146 0.000 2.651 249 S HA 0.452 4.922 4.470 -0.000 0.000 0.291 249 S C -0.454 174.110 174.600 -0.060 0.000 1.141 249 S CA -0.636 57.605 58.200 0.068 0.000 1.027 249 S CB 2.202 65.361 63.200 -0.068 0.000 1.043 249 S HN 0.150 nan 8.310 nan 0.000 0.530 250 Q N 0.192 119.956 119.800 -0.061 0.000 2.337 250 Q HA 0.679 5.019 4.340 -0.000 0.000 0.266 250 Q C -1.389 174.586 176.000 -0.041 0.000 1.023 250 Q CA -0.843 54.924 55.803 -0.059 0.000 0.829 250 Q CB 1.660 30.393 28.738 -0.008 0.000 1.306 250 Q HN 0.919 nan 8.270 nan 0.000 0.449 251 A N 2.112 124.821 122.820 -0.185 0.000 2.423 251 A HA 0.500 4.820 4.320 -0.000 0.000 0.304 251 A C 0.447 177.540 177.584 -0.818 0.000 1.104 251 A CA -0.524 51.266 52.037 -0.412 0.000 0.757 251 A CB 1.685 20.519 19.000 -0.276 0.000 1.313 251 A HN 0.876 nan 8.150 nan 0.000 0.423 252 S N 0.465 115.399 115.700 -1.277 0.000 2.387 252 S HA -0.201 4.269 4.470 -0.000 0.000 0.230 252 S C 1.033 175.285 174.600 -0.579 0.000 1.035 252 S CA 2.159 59.565 58.200 -1.323 0.000 1.014 252 S CB -0.526 61.988 63.200 -1.144 0.000 0.836 252 S HN 0.898 nan 8.310 nan 0.000 0.466 253 N N 0.816 119.274 118.700 -0.403 0.000 2.451 253 N HA 0.193 4.933 4.740 -0.000 0.000 0.264 253 N C -1.312 174.091 175.510 -0.179 0.000 1.167 253 N CA -0.231 52.681 53.050 -0.231 0.000 0.898 253 N CB 0.082 38.464 38.487 -0.175 0.000 1.176 253 N HN -0.068 nan 8.380 nan 0.000 0.507 254 D N 1.940 122.223 120.400 -0.195 0.000 2.344 254 D HA 0.013 4.653 4.640 -0.000 0.000 0.253 254 D C -0.167 176.079 176.300 -0.090 0.000 1.255 254 D CA -0.193 53.728 54.000 -0.131 0.000 0.894 254 D CB 0.577 41.301 40.800 -0.125 0.000 1.067 254 D HN 0.362 nan 8.370 nan 0.000 0.492 255 K N 0.737 121.093 120.400 -0.074 0.000 2.416 255 K HA 0.210 4.530 4.320 -0.000 0.000 0.283 255 K C 0.676 177.249 176.600 -0.044 0.000 1.037 255 K CA -0.687 55.567 56.287 -0.054 0.000 0.995 255 K CB 0.458 32.930 32.500 -0.047 0.000 0.938 255 K HN 0.128 nan 8.250 nan 0.000 0.475 256 V N 0.783 120.675 119.914 -0.036 0.000 3.525 256 V HA -0.351 3.769 4.120 -0.000 0.000 0.200 256 V C 0.499 176.576 176.094 -0.028 0.000 0.451 256 V CA 1.288 63.571 62.300 -0.028 0.000 1.037 256 V CB -3.307 28.500 31.823 -0.026 0.000 1.164 256 V HN 1.497 nan 8.190 nan 0.000 1.195 257 S N 0.000 115.679 115.700 -0.035 0.000 3.491 257 S HA -0.283 4.187 4.470 -0.000 0.000 0.371 257 S C 0.814 175.392 174.600 -0.037 0.000 0.980 257 S CA 1.352 59.529 58.200 -0.037 0.000 1.204 257 S CB -1.408 61.778 63.200 -0.024 0.000 0.915 257 S HN 1.581 nan 8.310 nan 0.000 0.482 258 D N 0.032 120.408 120.400 -0.039 0.000 2.378 258 D HA 0.186 4.826 4.640 -0.000 0.000 0.227 258 D C 0.887 177.163 176.300 -0.040 0.000 1.012 258 D CA 0.700 54.681 54.000 -0.033 0.000 0.905 258 D CB -0.667 40.115 40.800 -0.029 0.000 0.895 258 D HN 0.790 nan 8.370 nan 0.000 0.532 259 G N 0.861 109.624 108.800 -0.062 0.000 2.491 259 G HA2 0.506 4.466 3.960 -0.000 0.000 0.327 259 G HA3 0.506 4.466 3.960 -0.000 0.000 0.327 259 G C -2.589 172.231 174.900 -0.133 0.000 1.189 259 G CA -1.333 43.713 45.100 -0.091 0.000 0.956 259 G HN -0.023 nan 8.290 nan 0.000 0.491 260 P HA 0.230 nan 4.420 nan 0.000 0.274 260 P C -0.527 176.540 177.300 -0.388 0.000 1.246 260 P CA -0.084 62.820 63.100 -0.326 0.000 0.795 260 P CB 1.093 32.468 31.700 -0.543 0.000 1.006 261 T N 2.135 116.550 114.554 -0.231 0.000 3.029 261 T HA 0.259 4.609 4.350 -0.000 0.000 0.346 261 T C 0.649 175.335 174.700 -0.024 0.000 1.211 261 T CA 0.015 62.043 62.100 -0.120 0.000 1.009 261 T CB -0.551 68.300 68.868 -0.028 0.000 1.084 261 T HN 0.314 nan 8.240 nan 0.000 0.536 262 Y N 1.471 121.725 120.300 -0.075 0.000 2.397 262 Y HA 0.333 4.883 4.550 -0.000 0.000 0.292 262 Y C 1.136 176.802 175.900 -0.390 0.000 1.115 262 Y CA -0.313 57.623 58.100 -0.273 0.000 1.208 262 Y CB 0.737 38.987 38.460 -0.349 0.000 1.046 262 Y HN 0.276 nan 8.280 nan 0.000 0.552 263 V N 0.361 120.209 119.914 -0.111 0.000 2.841 263 V HA 0.417 4.537 4.120 -0.000 0.000 0.310 263 V C -1.323 174.667 176.094 -0.173 0.000 1.090 263 V CA -1.022 61.136 62.300 -0.236 0.000 0.930 263 V CB 2.619 34.207 31.823 -0.391 0.000 1.014 263 V HN -0.213 nan 8.190 nan 0.000 0.425 264 V N 7.801 127.608 119.914 -0.178 0.000 2.444 264 V HA 0.767 4.887 4.120 -0.000 0.000 0.294 264 V C -2.508 173.494 176.094 -0.153 0.000 1.022 264 V CA -1.923 60.309 62.300 -0.113 0.000 0.850 264 V CB 2.405 34.184 31.823 -0.075 0.000 0.992 264 V HN 0.825 nan 8.190 nan 0.000 0.426 265 P HA 0.483 nan 4.420 nan 0.000 0.284 265 P C -1.152 176.116 177.300 -0.052 0.000 1.258 265 P CA -0.313 62.721 63.100 -0.111 0.000 0.824 265 P CB 1.780 33.481 31.700 0.002 0.000 1.038 266 S N 0.551 116.213 115.700 -0.063 0.000 2.619 266 S HA 0.505 4.975 4.470 -0.000 0.000 0.280 266 S C -0.637 173.942 174.600 -0.034 0.000 1.150 266 S CA -0.724 57.451 58.200 -0.042 0.000 0.978 266 S CB 0.795 63.963 63.200 -0.054 0.000 1.041 266 S HN 0.192 nan 8.310 nan 0.000 0.485 267 V N 2.617 122.522 119.914 -0.014 0.000 2.435 267 V HA 0.580 4.700 4.120 -0.000 0.000 0.290 267 V C -0.213 175.875 176.094 -0.009 0.000 1.030 267 V CA -0.705 61.591 62.300 -0.007 0.000 0.881 267 V CB 1.297 33.127 31.823 0.012 0.000 0.983 267 V HN 0.987 nan 8.190 nan 0.000 0.445 268 N N 3.412 122.105 118.700 -0.012 0.000 2.804 268 N HA 0.534 5.274 4.740 -0.000 0.000 0.251 268 N C 0.534 176.042 175.510 -0.004 0.000 1.250 268 N CA 0.826 53.870 53.050 -0.010 0.000 0.820 268 N CB 0.890 39.367 38.487 -0.017 0.000 1.156 268 N HN 1.011 nan 8.380 nan 0.000 0.512 269 G N 2.860 111.661 108.800 0.002 0.000 2.601 269 G HA2 -0.415 3.545 3.960 -0.000 0.000 0.306 269 G HA3 -0.415 3.545 3.960 -0.000 0.000 0.306 269 G C 0.685 175.593 174.900 0.013 0.000 1.172 269 G CA 0.537 45.641 45.100 0.007 0.000 0.966 269 G HN 0.544 nan 8.290 nan 0.000 0.542 270 N N 1.827 120.535 118.700 0.015 0.000 2.280 270 N HA 0.239 4.979 4.740 -0.000 0.000 0.192 270 N C 0.216 175.738 175.510 0.021 0.000 1.109 270 N CA 0.848 53.912 53.050 0.024 0.000 0.855 270 N CB 0.477 38.981 38.487 0.029 0.000 0.974 270 N HN 0.566 nan 8.380 nan 0.000 0.482 271 E N 1.229 121.432 120.200 0.005 0.000 2.151 271 E HA 0.150 4.500 4.350 -0.000 0.000 0.275 271 E C -1.274 175.312 176.600 -0.023 0.000 0.936 271 E CA -0.443 55.951 56.400 -0.010 0.000 0.777 271 E CB 0.937 30.628 29.700 -0.016 0.000 1.108 271 E HN 0.015 nan 8.360 nan 0.000 0.401 272 L N 4.043 125.241 121.223 -0.042 0.000 2.329 272 L HA 0.443 4.783 4.340 -0.000 0.000 0.279 272 L C -1.187 175.619 176.870 -0.106 0.000 1.014 272 L CA -0.522 54.280 54.840 -0.064 0.000 0.814 272 L CB 1.781 43.801 42.059 -0.064 0.000 1.257 272 L HN 0.715 nan 8.230 nan 0.000 0.424 273 Q N 4.189 123.918 119.800 -0.120 0.000 2.310 273 Q HA 0.536 4.876 4.340 -0.000 0.000 0.270 273 Q C -1.515 174.357 176.000 -0.214 0.000 1.025 273 Q CA -0.406 55.307 55.803 -0.149 0.000 0.772 273 Q CB 2.507 31.179 28.738 -0.110 0.000 1.253 273 Q HN 0.606 nan 8.270 nan 0.000 0.450 274 L N 3.151 124.209 121.223 -0.275 0.000 2.298 274 L HA 0.565 4.905 4.340 -0.000 0.000 0.284 274 L C -0.304 176.396 176.870 -0.283 0.000 1.013 274 L CA -0.550 54.066 54.840 -0.373 0.000 0.824 274 L CB 1.485 43.224 42.059 -0.534 0.000 1.221 274 L HN 0.401 nan 8.230 nan 0.000 0.418 275 R N 2.925 123.275 120.500 -0.249 0.000 2.198 275 R HA 0.400 4.740 4.340 -0.000 0.000 0.339 275 R C -0.925 175.239 176.300 -0.226 0.000 1.020 275 R CA -0.580 55.402 56.100 -0.196 0.000 0.864 275 R CB 1.142 31.355 30.300 -0.145 0.000 1.105 275 R HN 0.402 nan 8.270 nan 0.000 0.463 276 V N 6.626 126.397 119.914 -0.238 0.000 2.397 276 V HA -0.035 4.085 4.120 -0.000 0.000 0.262 276 V C 1.582 177.552 176.094 -0.206 0.000 1.047 276 V CA -0.038 62.070 62.300 -0.319 0.000 1.003 276 V CB 1.017 32.624 31.823 -0.360 0.000 1.037 276 V HN 0.762 nan 8.190 nan 0.000 0.480 277 V N 4.206 124.003 119.914 -0.196 0.000 2.324 277 V HA -0.153 3.967 4.120 -0.000 0.000 0.250 277 V C 1.223 177.330 176.094 0.021 0.000 1.060 277 V CA 2.290 64.550 62.300 -0.067 0.000 1.042 277 V CB -0.508 31.297 31.823 -0.030 0.000 0.650 277 V HN 0.966 nan 8.190 nan 0.000 0.450 278 A N -1.495 121.352 122.820 0.046 0.000 2.486 278 A HA 0.871 5.191 4.320 -0.000 0.000 0.289 278 A C -0.286 177.469 177.584 0.285 0.000 1.176 278 A CA -0.065 52.084 52.037 0.186 0.000 0.757 278 A CB 1.235 20.398 19.000 0.271 0.000 1.337 278 A HN 0.431 nan 8.150 nan 0.000 0.423 279 A N -0.896 122.068 122.820 0.241 0.000 2.322 279 A HA 0.811 5.131 4.320 -0.000 0.000 0.269 279 A C 0.620 178.361 177.584 0.262 0.000 1.094 279 A CA 0.476 52.650 52.037 0.228 0.000 0.807 279 A CB 0.220 19.282 19.000 0.104 0.000 1.047 279 A HN 2.700 nan 8.150 nan 0.000 0.487 280 G N 0.256 109.145 108.800 0.149 0.000 2.359 280 G HA2 0.399 4.359 3.960 -0.000 0.000 0.293 280 G HA3 0.399 4.359 3.960 -0.000 0.000 0.293 280 G C -1.560 172.975 174.900 -0.609 0.000 1.300 280 G CA -1.005 43.907 45.100 -0.312 0.000 0.888 280 G HN 0.721 nan 8.290 nan 0.000 0.541 281 K N -0.379 119.476 120.400 -0.909 0.000 2.185 281 K HA 0.698 5.018 4.320 -0.000 0.000 0.269 281 K C -1.184 174.889 176.600 -0.880 0.000 0.987 281 K CA -0.277 55.643 56.287 -0.612 0.000 0.865 281 K CB 1.487 33.786 32.500 -0.335 0.000 1.090 281 K HN 0.518 nan 8.250 nan 0.000 0.450 282 W N 1.364 122.641 121.300 -0.038 0.000 3.062 282 W HA 0.567 5.227 4.660 -0.000 0.000 0.336 282 W C -1.021 175.510 176.519 0.021 0.000 1.224 282 W CA -0.885 56.440 57.345 -0.034 0.000 1.159 282 W CB 1.240 30.662 29.460 -0.064 0.000 1.454 282 W HN 0.460 nan 8.180 nan 0.000 0.569 283 C N 2.838 122.347 119.300 0.347 0.000 2.446 283 C HA 0.805 5.265 4.460 -0.000 0.000 0.329 283 C C -0.842 174.313 174.990 0.276 0.000 1.166 283 C CA -0.465 58.715 59.018 0.270 0.000 1.341 283 C CB -0.901 26.999 27.740 0.266 0.000 1.970 283 C HN 0.580 nan 8.230 nan 0.000 0.452 284 I N 6.410 127.096 120.570 0.192 0.000 2.509 284 I HA 0.541 4.711 4.170 -0.000 0.000 0.293 284 I C -0.436 175.778 176.117 0.162 0.000 1.020 284 I CA -0.576 60.813 61.300 0.148 0.000 1.088 284 I CB 1.821 39.843 38.000 0.037 0.000 1.267 284 I HN 0.499 nan 8.210 nan 0.000 0.430 285 I N 6.313 127.000 120.570 0.194 0.000 2.382 285 I HA 0.377 4.547 4.170 -0.000 0.000 0.286 285 I C -0.689 175.543 176.117 0.192 0.000 1.002 285 I CA -0.809 60.610 61.300 0.197 0.000 1.135 285 I CB 1.808 39.947 38.000 0.232 0.000 1.288 285 I HN 0.167 nan 8.210 nan 0.000 0.448 286 V N 6.422 126.429 119.914 0.154 0.000 2.435 286 V HA 0.536 4.656 4.120 -0.000 0.000 0.290 286 V C -0.083 176.149 176.094 0.231 0.000 1.030 286 V CA -0.647 61.717 62.300 0.107 0.000 0.881 286 V CB 1.806 33.526 31.823 -0.172 0.000 0.983 286 V HN 0.639 nan 8.190 nan 0.000 0.445 287 R N 1.685 122.328 120.500 0.238 0.000 2.750 287 R HA 0.810 5.150 4.340 -0.000 0.000 0.281 287 R C -0.064 176.449 176.300 0.356 0.000 0.972 287 R CA 0.015 56.294 56.100 0.298 0.000 0.912 287 R CB 2.217 32.620 30.300 0.172 0.000 1.187 287 R HN 0.973 nan 8.270 nan 0.000 0.464 288 G N -0.598 108.415 108.800 0.356 0.000 2.798 288 G HA2 0.327 4.287 3.960 -0.000 0.000 0.286 288 G HA3 0.327 4.287 3.960 -0.000 0.000 0.286 288 G C -0.218 174.759 174.900 0.128 0.000 1.389 288 G CA -0.368 44.901 45.100 0.282 0.000 0.894 288 G HN 0.499 nan 8.290 nan 0.000 0.488 289 T N -0.310 114.300 114.554 0.094 0.000 2.904 289 T HA 0.056 4.406 4.350 -0.000 0.000 0.243 289 T C 2.410 177.122 174.700 0.020 0.000 1.024 289 T CA 1.165 63.294 62.100 0.049 0.000 1.158 289 T CB -0.257 68.639 68.868 0.046 0.000 0.867 289 T HN 0.181 nan 8.240 nan 0.000 0.429 290 V N 0.948 120.871 119.914 0.015 0.000 2.273 290 V HA -0.016 4.104 4.120 -0.000 0.000 0.206 290 V C 1.941 178.013 176.094 -0.036 0.000 0.970 290 V CA 1.788 64.084 62.300 -0.007 0.000 1.050 290 V CB -0.276 31.547 31.823 0.001 0.000 0.672 290 V HN 0.585 nan 8.190 nan 0.000 0.471 291 E N -2.167 117.996 120.200 -0.061 0.000 1.691 291 E HA 0.030 4.380 4.350 -0.000 0.000 0.228 291 E C 1.750 178.283 176.600 -0.111 0.000 1.065 291 E CA 0.675 57.020 56.400 -0.092 0.000 1.388 291 E CB -0.469 29.194 29.700 -0.063 0.000 4.221 291 E HN 0.522 nan 8.360 nan 0.000 0.873 292 G N 0.739 109.500 108.800 -0.065 0.000 2.511 292 G HA2 0.066 4.026 3.960 -0.000 0.000 0.217 292 G HA3 0.066 4.026 3.960 -0.000 0.000 0.217 292 G C 1.255 176.115 174.900 -0.066 0.000 1.133 292 G CA 1.088 46.161 45.100 -0.045 0.000 0.792 292 G HN 0.450 nan 8.290 nan 0.000 0.539 293 G N 1.154 109.910 108.800 -0.074 0.000 3.400 293 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.348 293 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.348 293 G C 0.516 175.472 174.900 0.093 0.000 1.709 293 G CA 1.535 46.609 45.100 -0.043 0.000 1.880 293 G HN 1.318 nan 8.290 nan 0.000 1.081 294 F N -1.549 118.474 119.950 0.120 0.000 2.654 294 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 294 F C 0.069 175.933 175.800 0.106 0.000 1.108 294 F CA -0.651 57.405 58.000 0.093 0.000 0.957 294 F CB 0.715 39.765 39.000 0.083 0.000 1.309 294 F HN 0.400 nan 8.300 nan 0.000 0.446 295 T N -1.023 113.681 114.554 0.250 0.000 2.868 295 T HA 0.194 4.544 4.350 -0.000 0.000 0.292 295 T C -0.150 174.455 174.700 -0.158 0.000 1.028 295 T CA -0.920 61.196 62.100 0.025 0.000 1.059 295 T CB 1.097 69.966 68.868 0.001 0.000 0.991 295 T HN 0.987 nan 8.240 nan 0.000 0.531 296 K N 2.702 122.658 120.400 -0.740 0.000 2.511 296 K HA 0.036 4.356 4.320 -0.000 0.000 0.280 296 K C -2.009 174.423 176.600 -0.280 0.000 1.008 296 K CA -1.148 54.592 56.287 -0.912 0.000 1.050 296 K CB -0.021 32.054 32.500 -0.709 0.000 0.889 296 K HN 0.429 nan 8.250 nan 0.000 0.484 297 P HA 0.006 nan 4.420 nan 0.000 0.272 297 P C -0.715 176.536 177.300 -0.082 0.000 1.230 297 P CA -0.271 62.771 63.100 -0.097 0.000 0.788 297 P CB 1.183 32.825 31.700 -0.097 0.000 0.949 298 T N 1.002 115.511 114.554 -0.074 0.000 2.893 298 T HA 0.508 4.858 4.350 -0.000 0.000 0.291 298 T C -0.595 174.072 174.700 -0.055 0.000 1.028 298 T CA -0.860 61.206 62.100 -0.057 0.000 0.995 298 T CB 0.357 69.193 68.868 -0.053 0.000 1.051 298 T HN 0.163 nan 8.240 nan 0.000 0.470 299 L N 4.777 125.976 121.223 -0.040 0.000 2.260 299 L HA 0.513 4.853 4.340 -0.000 0.000 0.289 299 L C -0.662 176.186 176.870 -0.036 0.000 1.057 299 L CA -0.881 53.937 54.840 -0.037 0.000 0.811 299 L CB 0.758 42.805 42.059 -0.020 0.000 1.184 299 L HN 0.517 nan 8.230 nan 0.000 0.429 300 I N 2.909 123.452 120.570 -0.045 0.000 2.354 300 I HA 0.774 4.944 4.170 -0.000 0.000 0.292 300 I C 0.582 176.677 176.117 -0.037 0.000 0.989 300 I CA 0.022 61.297 61.300 -0.041 0.000 1.188 300 I CB 1.556 39.526 38.000 -0.050 0.000 1.342 300 I HN 0.732 nan 8.210 nan 0.000 0.457 301 G N 6.819 115.602 108.800 -0.028 0.000 2.587 301 G HA2 0.025 3.985 3.960 -0.000 0.000 0.686 301 G HA3 0.025 3.985 3.960 -0.000 0.000 0.686 301 G C -3.066 171.825 174.900 -0.016 0.000 1.236 301 G CA -1.115 43.971 45.100 -0.024 0.000 0.820 301 G HN 0.500 nan 8.290 nan 0.000 0.645 302 P HA 0.532 nan 4.420 nan 0.000 0.282 302 P C 0.966 178.265 177.300 -0.001 0.000 1.287 302 P CA 1.060 64.156 63.100 -0.007 0.000 0.792 302 P CB 0.763 32.458 31.700 -0.007 0.000 1.163 303 G N -0.384 108.418 108.800 0.004 0.000 2.249 303 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.273 303 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.273 303 G C -0.121 174.791 174.900 0.020 0.000 1.036 303 G CA 0.503 45.610 45.100 0.011 0.000 0.824 303 G HN 0.766 nan 8.290 nan 0.000 0.504 304 I N -0.199 120.381 120.570 0.017 0.000 2.627 304 I HA 0.620 4.789 4.170 -0.000 0.000 0.288 304 I C -0.392 175.737 176.117 0.020 0.000 1.202 304 I CA -0.041 61.275 61.300 0.025 0.000 1.050 304 I CB 1.707 39.715 38.000 0.013 0.000 1.264 304 I HN 0.484 nan 8.210 nan 0.000 0.429 305 S N 4.609 120.326 115.700 0.029 0.000 2.607 305 S HA 1.061 5.531 4.470 -0.000 0.000 0.273 305 S C -0.482 174.138 174.600 0.033 0.000 1.148 305 S CA -0.180 58.034 58.200 0.024 0.000 0.833 305 S CB 2.008 65.219 63.200 0.019 0.000 1.130 305 S HN 1.277 nan 8.310 nan 0.000 0.470 306 G N 0.105 108.923 108.800 0.030 0.000 2.335 306 G HA2 0.407 4.367 3.960 -0.000 0.000 0.291 306 G HA3 0.407 4.367 3.960 -0.000 0.000 0.291 306 G C -2.458 172.464 174.900 0.036 0.000 1.261 306 G CA -0.437 44.686 45.100 0.037 0.000 0.871 306 G HN 0.824 nan 8.290 nan 0.000 0.491 307 D N -0.153 120.274 120.400 0.044 0.000 2.593 307 D HA 0.512 5.152 4.640 -0.000 0.000 0.251 307 D C -1.013 175.323 176.300 0.060 0.000 1.140 307 D CA -0.207 53.821 54.000 0.047 0.000 0.855 307 D CB 2.191 43.018 40.800 0.045 0.000 1.267 307 D HN 0.198 nan 8.370 nan 0.000 0.532 308 V N 4.321 124.273 119.914 0.064 0.000 2.334 308 V HA 0.172 4.292 4.120 -0.000 0.000 0.281 308 V C -0.067 176.098 176.094 0.118 0.000 1.016 308 V CA -0.765 61.587 62.300 0.086 0.000 0.832 308 V CB 1.434 33.296 31.823 0.066 0.000 0.999 308 V HN 0.480 nan 8.190 nan 0.000 0.439 309 D N 4.152 124.633 120.400 0.136 0.000 2.396 309 D HA 0.216 4.856 4.640 -0.000 0.000 0.225 309 D C -1.114 175.320 176.300 0.223 0.000 1.121 309 D CA -0.122 53.965 54.000 0.145 0.000 0.853 309 D CB 0.938 41.801 40.800 0.105 0.000 1.043 309 D HN 0.472 nan 8.370 nan 0.000 0.500 310 Y N 2.707 123.052 120.300 0.075 0.000 2.429 310 Y HA 0.482 5.032 4.550 -0.000 0.000 0.342 310 Y C -1.057 174.873 175.900 0.049 0.000 1.004 310 Y CA -1.025 57.129 58.100 0.090 0.000 1.075 310 Y CB 1.607 40.126 38.460 0.100 0.000 1.214 310 Y HN 0.200 nan 8.280 nan 0.000 0.455 311 E N 2.519 122.295 120.200 -0.707 0.000 2.343 311 E HA 0.307 4.657 4.350 -0.000 0.000 0.260 311 E C -0.333 175.732 176.600 -0.891 0.000 0.908 311 E CA -0.179 55.833 56.400 -0.648 0.000 0.814 311 E CB 1.084 30.628 29.700 -0.261 0.000 1.302 311 E HN 0.654 nan 8.360 nan 0.000 0.408 312 S N 3.228 118.387 115.700 -0.903 0.000 2.365 312 S HA -0.147 4.323 4.470 -0.000 0.000 0.221 312 S C 1.228 175.622 174.600 -0.344 0.000 1.037 312 S CA 0.770 58.628 58.200 -0.570 0.000 1.060 312 S CB -0.764 62.278 63.200 -0.263 0.000 0.974 312 S HN 0.737 nan 8.310 nan 0.000 0.427 313 A N 2.389 125.070 122.820 -0.231 0.000 2.545 313 A HA 0.388 4.708 4.320 -0.000 0.000 0.253 313 A C 0.808 178.304 177.584 -0.148 0.000 1.074 313 A CA -0.021 51.926 52.037 -0.150 0.000 0.760 313 A CB -0.443 18.493 19.000 -0.107 0.000 1.005 313 A HN 0.519 nan 8.150 nan 0.000 0.506 314 R N 2.128 122.559 120.500 -0.115 0.000 2.690 314 R HA -0.107 4.233 4.340 -0.000 0.000 0.306 314 R C -2.745 173.478 176.300 -0.128 0.000 0.979 314 R CA 0.462 56.514 56.100 -0.081 0.000 0.761 314 R CB -1.842 28.429 30.300 -0.049 0.000 2.077 314 R HN 0.663 nan 8.270 nan 0.000 0.486 315 P HA 0.029 nan 4.420 nan 0.000 0.255 315 P C 0.137 177.397 177.300 -0.065 0.000 1.173 315 P CA 0.526 63.385 63.100 -0.402 0.000 0.780 315 P CB 0.246 31.595 31.700 -0.584 0.000 0.758 316 I N 2.527 123.098 120.570 0.003 0.000 2.692 316 I HA 0.634 4.804 4.170 -0.000 0.000 0.293 316 I C -1.462 174.893 176.117 0.398 0.000 1.200 316 I CA -0.996 60.483 61.300 0.298 0.000 1.036 316 I CB 2.307 40.388 38.000 0.134 0.000 1.258 316 I HN 0.322 nan 8.210 nan 0.000 0.421 317 A N 6.434 129.536 122.820 0.470 0.000 2.422 317 A HA 0.778 5.098 4.320 -0.000 0.000 0.302 317 A C -1.746 175.979 177.584 0.234 0.000 1.041 317 A CA -0.453 51.818 52.037 0.391 0.000 0.708 317 A CB 1.940 21.199 19.000 0.433 0.000 1.257 317 A HN 0.378 nan 8.150 nan 0.000 0.414 318 V N 1.923 121.952 119.914 0.191 0.000 2.325 318 V HA 0.276 4.396 4.120 -0.000 0.000 0.280 318 V C -0.667 175.505 176.094 0.130 0.000 1.016 318 V CA -0.516 61.875 62.300 0.151 0.000 0.818 318 V CB 0.710 32.610 31.823 0.128 0.000 1.019 318 V HN 0.972 nan 8.190 nan 0.000 0.434 319 C N 3.994 123.366 119.300 0.119 0.000 2.264 319 C HA 0.550 5.010 4.460 -0.000 0.000 0.324 319 C C 0.422 175.476 174.990 0.107 0.000 1.267 319 C CA -1.056 58.020 59.018 0.097 0.000 1.618 319 C CB -0.139 27.641 27.740 0.067 0.000 2.278 319 C HN 0.816 nan 8.230 nan 0.000 0.499 320 E N 2.935 123.191 120.200 0.093 0.000 2.035 320 E HA 0.508 4.858 4.350 -0.000 0.000 0.271 320 E C -0.655 175.996 176.600 0.086 0.000 0.953 320 E CA 0.003 56.459 56.400 0.093 0.000 0.777 320 E CB 0.751 30.493 29.700 0.070 0.000 1.104 320 E HN 0.604 nan 8.360 nan 0.000 0.408 321 L N 1.992 123.287 121.223 0.119 0.000 2.332 321 L HA 0.651 4.991 4.340 -0.000 0.000 0.269 321 L C -0.421 176.526 176.870 0.129 0.000 1.016 321 L CA -1.317 53.597 54.840 0.125 0.000 0.809 321 L CB 1.655 43.806 42.059 0.153 0.000 1.280 321 L HN 0.196 nan 8.230 nan 0.000 0.447 322 V N 0.122 120.101 119.914 0.107 0.000 2.445 322 V HA 0.206 4.326 4.120 -0.000 0.000 0.283 322 V C -0.198 175.961 176.094 0.108 0.000 1.014 322 V CA -0.413 61.932 62.300 0.076 0.000 0.852 322 V CB 1.554 33.391 31.823 0.023 0.000 1.021 322 V HN 0.794 nan 8.190 nan 0.000 0.435 323 T N 3.322 117.989 114.554 0.188 0.000 2.744 323 T HA 0.315 4.665 4.350 -0.000 0.000 0.291 323 T C 0.366 175.138 174.700 0.119 0.000 0.957 323 T CA -0.102 62.098 62.100 0.167 0.000 1.002 323 T CB 1.227 70.240 68.868 0.242 0.000 0.919 323 T HN 0.707 nan 8.240 nan 0.000 0.468 324 Q N 4.659 124.500 119.800 0.068 0.000 2.201 324 Q HA 0.515 4.855 4.340 -0.000 0.000 0.217 324 Q C -0.260 175.762 176.000 0.037 0.000 0.860 324 Q CA -0.010 55.818 55.803 0.043 0.000 0.984 324 Q CB 0.060 28.813 28.738 0.025 0.000 1.095 324 Q HN 0.790 nan 8.270 nan 0.000 0.477 325 M N -0.490 119.141 119.600 0.051 0.000 2.755 325 M HA 0.241 4.721 4.480 -0.000 0.000 0.276 325 M C -1.407 174.922 176.300 0.048 0.000 1.129 325 M CA -0.672 54.650 55.300 0.035 0.000 0.832 325 M CB 1.385 33.995 32.600 0.018 0.000 1.700 325 M HN -0.041 nan 8.290 nan 0.000 0.518 326 E N 0.670 120.897 120.200 0.046 0.000 2.410 326 E HA 0.462 4.812 4.350 -0.000 0.000 0.255 326 E C 0.803 177.414 176.600 0.019 0.000 1.194 326 E CA 0.844 57.276 56.400 0.053 0.000 0.955 326 E CB 0.138 29.888 29.700 0.084 0.000 0.988 326 E HN 0.882 nan 8.360 nan 0.000 0.461 327 G N 0.564 109.362 108.800 -0.003 0.000 2.379 327 G HA2 -0.295 3.665 3.960 -0.000 0.000 0.297 327 G HA3 -0.295 3.665 3.960 -0.000 0.000 0.297 327 G C -0.247 174.623 174.900 -0.050 0.000 1.004 327 G CA 0.187 45.264 45.100 -0.038 0.000 0.921 327 G HN 0.209 nan 8.290 nan 0.000 0.511 328 Q N -1.015 118.756 119.800 -0.050 0.000 2.396 328 Q HA 0.671 5.011 4.340 -0.000 0.000 0.221 328 Q C 0.962 176.910 176.000 -0.085 0.000 1.025 328 Q CA -0.138 55.634 55.803 -0.051 0.000 0.946 328 Q CB 1.132 29.855 28.738 -0.025 0.000 1.224 328 Q HN 0.514 nan 8.270 nan 0.000 0.539 329 I N 0.985 121.507 120.570 -0.080 0.000 2.582 329 I HA 0.327 4.497 4.170 -0.000 0.000 0.292 329 I C -0.709 175.344 176.117 -0.107 0.000 1.066 329 I CA -0.735 60.502 61.300 -0.105 0.000 1.053 329 I CB 1.931 39.874 38.000 -0.094 0.000 1.241 329 I HN 0.186 nan 8.210 nan 0.000 0.421 330 L N 5.869 127.005 121.223 -0.144 0.000 2.296 330 L HA 0.484 4.824 4.340 -0.000 0.000 0.286 330 L C -0.550 176.229 176.870 -0.152 0.000 1.023 330 L CA -0.516 54.238 54.840 -0.144 0.000 0.812 330 L CB 1.511 43.462 42.059 -0.181 0.000 1.223 330 L HN 0.583 nan 8.230 nan 0.000 0.421 331 K N 4.711 125.038 120.400 -0.122 0.000 2.323 331 K HA 0.642 4.962 4.320 -0.000 0.000 0.259 331 K C -1.503 175.028 176.600 -0.114 0.000 0.947 331 K CA -0.599 55.621 56.287 -0.112 0.000 0.819 331 K CB 1.558 34.009 32.500 -0.081 0.000 1.109 331 K HN 0.404 nan 8.250 nan 0.000 0.429 332 I N 2.415 122.911 120.570 -0.124 0.000 2.533 332 I HA 0.254 4.424 4.170 -0.000 0.000 0.290 332 I C -0.723 175.361 176.117 -0.055 0.000 1.056 332 I CA -0.495 60.730 61.300 -0.125 0.000 1.057 332 I CB 2.329 40.166 38.000 -0.272 0.000 1.240 332 I HN 0.476 nan 8.210 nan 0.000 0.423 333 T N 3.699 118.261 114.554 0.013 0.000 2.792 333 T HA 0.663 5.013 4.350 -0.000 0.000 0.280 333 T C -0.312 174.467 174.700 0.132 0.000 0.990 333 T CA -1.082 61.047 62.100 0.048 0.000 0.960 333 T CB 1.340 70.227 68.868 0.031 0.000 0.939 333 T HN 0.624 nan 8.240 nan 0.000 0.439 334 K N 0.783 121.260 120.400 0.128 0.000 2.210 334 K HA 0.762 5.082 4.320 -0.000 0.000 0.236 334 K C -0.295 176.371 176.600 0.110 0.000 1.016 334 K CA -0.895 55.499 56.287 0.179 0.000 0.913 334 K CB 0.438 33.047 32.500 0.181 0.000 1.141 334 K HN 0.453 nan 8.250 nan 0.000 0.462 335 T N -0.254 114.360 114.554 0.100 0.000 2.899 335 T HA 0.103 4.453 4.350 -0.000 0.000 0.284 335 T C 0.824 175.557 174.700 0.055 0.000 1.004 335 T CA -0.863 61.275 62.100 0.063 0.000 1.043 335 T CB 1.367 70.265 68.868 0.050 0.000 1.013 335 T HN 0.565 nan 8.240 nan 0.000 0.518 336 S N 0.940 116.664 115.700 0.040 0.000 2.442 336 S HA -0.068 4.402 4.470 -0.000 0.000 0.236 336 S C 2.407 177.027 174.600 0.033 0.000 1.007 336 S CA 0.708 58.928 58.200 0.033 0.000 0.965 336 S CB -0.609 62.606 63.200 0.024 0.000 0.773 336 S HN 0.831 nan 8.310 nan 0.000 0.504 337 A N 1.480 124.319 122.820 0.033 0.000 1.933 337 A HA -0.051 4.269 4.320 -0.000 0.000 0.218 337 A C 1.220 178.827 177.584 0.037 0.000 1.175 337 A CA 0.906 52.960 52.037 0.029 0.000 0.628 337 A CB -0.193 18.821 19.000 0.025 0.000 0.814 337 A HN 0.292 nan 8.150 nan 0.000 0.444 338 E N 0.914 121.146 120.200 0.053 0.000 2.398 338 E HA 0.163 4.513 4.350 -0.000 0.000 0.263 338 E C -0.106 176.533 176.600 0.066 0.000 1.046 338 E CA 0.063 56.505 56.400 0.071 0.000 0.908 338 E CB 0.418 30.185 29.700 0.112 0.000 0.963 338 E HN 0.543 nan 8.360 nan 0.000 0.431 339 Q N 2.427 122.267 119.800 0.065 0.000 2.256 339 Q HA 0.293 4.633 4.340 -0.000 0.000 0.232 339 Q C -1.983 174.058 176.000 0.069 0.000 0.965 339 Q CA -1.812 54.023 55.803 0.054 0.000 0.908 339 Q CB 0.499 29.262 28.738 0.042 0.000 1.209 339 Q HN 0.308 nan 8.270 nan 0.000 0.489 340 P HA -0.098 nan 4.420 nan 0.000 0.263 340 P C -0.526 176.819 177.300 0.076 0.000 1.175 340 P CA 0.684 63.822 63.100 0.062 0.000 0.761 340 P CB 0.433 32.158 31.700 0.043 0.000 0.794 341 L N 2.501 123.786 121.223 0.103 0.000 2.472 341 L HA 0.157 4.497 4.340 -0.000 0.000 0.260 341 L C 1.265 178.199 176.870 0.107 0.000 1.209 341 L CA -0.096 54.818 54.840 0.123 0.000 0.817 341 L CB -0.194 41.922 42.059 0.095 0.000 1.106 341 L HN 0.379 nan 8.230 nan 0.000 0.479 342 Q N 1.667 121.520 119.800 0.089 0.000 2.301 342 Q HA 0.550 4.889 4.340 -0.000 0.000 0.267 342 Q C -1.382 174.680 176.000 0.102 0.000 1.035 342 Q CA -0.533 55.249 55.803 -0.035 0.000 0.856 342 Q CB 2.632 31.352 28.738 -0.030 0.000 1.337 342 Q HN 0.569 nan 8.270 nan 0.000 0.450 343 W N -0.066 121.217 121.300 -0.028 0.000 3.153 343 W HA 0.624 5.284 4.660 -0.000 0.000 0.316 343 W C -1.811 174.675 176.519 -0.054 0.000 1.255 343 W CA -0.997 56.325 57.345 -0.039 0.000 1.192 343 W CB 0.079 29.499 29.460 -0.068 0.000 1.400 343 W HN 0.517 nan 8.180 nan 0.000 0.568 344 V N -0.728 119.372 119.914 0.310 0.000 3.049 344 V HA 0.867 4.987 4.120 -0.000 0.000 0.309 344 V C -1.243 174.908 176.094 0.095 0.000 1.148 344 V CA -1.138 61.224 62.300 0.103 0.000 0.990 344 V CB 1.273 33.004 31.823 -0.152 0.000 1.039 344 V HN 0.488 nan 8.190 nan 0.000 0.430 345 V N 2.737 122.642 119.914 -0.014 0.000 2.531 345 V HA 0.612 4.732 4.120 -0.000 0.000 0.301 345 V C -1.253 174.830 176.094 -0.018 0.000 1.034 345 V CA -0.398 61.944 62.300 0.070 0.000 0.865 345 V CB 1.579 33.540 31.823 0.231 0.000 0.995 345 V HN 0.870 nan 8.190 nan 0.000 0.424 346 Y N 2.244 122.729 120.300 0.307 0.000 2.509 346 Y HA 0.630 5.180 4.550 -0.000 0.000 0.341 346 Y C 0.481 176.516 175.900 0.225 0.000 1.038 346 Y CA -0.931 57.329 58.100 0.267 0.000 1.089 346 Y CB 1.611 40.175 38.460 0.172 0.000 1.241 346 Y HN 0.445 nan 8.280 nan 0.000 0.468 347 R N 2.185 122.866 120.500 0.302 0.000 2.254 347 R HA 0.428 4.768 4.340 -0.000 0.000 0.318 347 R C -0.464 175.831 176.300 -0.008 0.000 1.031 347 R CA -0.380 55.725 56.100 0.009 0.000 0.905 347 R CB 0.805 31.077 30.300 -0.046 0.000 1.050 347 R HN 0.774 nan 8.270 nan 0.000 0.456 348 M N 0.000 119.521 119.600 -0.132 0.000 2.572 348 M HA 0.000 4.480 4.480 -0.000 0.000 0.227 348 M CA 0.000 55.245 55.300 -0.091 0.000 0.988 348 M CB 0.000 32.544 32.600 -0.094 0.000 1.302 348 M HN 0.000 nan 8.290 nan 0.000 0.411