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 1lo4_1_H DATA FIRST_RESID 1 DATA SEQUENCE ELKLVETGGD LVKPGGSLTL ScEASGFTLR TYGMSWVRQT PQMRLEWVAS DATA SEQUENCE ISYGGLLYFS DSVKGRFTIS RDIVRNILTL QMSRLRSEDT AIYYcARGTS DATA SEQUENCE FVRYFDVWGA GTTVTVSSAK TTAPSVYPLA PVCGDTTGSS VTLGcLVKGY DATA SEQUENCE FPEPVTLTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVTS STWPSQSITc DATA SEQUENCE NVAHPASSTQ VDKKIVPRAA 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.641 176.600 0.069 0.000 1.382 1 E CA 0.000 56.425 56.400 0.041 0.000 0.976 1 E CB 0.000 29.720 29.700 0.033 0.000 0.812 2 L N 2.769 124.036 121.223 0.073 0.000 2.455 2 L HA 0.419 4.759 4.340 -0.000 0.000 0.272 2 L C 0.221 177.168 176.870 0.128 0.000 1.174 2 L CA 0.181 55.101 54.840 0.133 0.000 0.869 2 L CB 0.194 42.256 42.059 0.005 0.000 1.130 2 L HN 0.569 nan 8.230 nan 0.000 0.474 3 K N 4.075 124.586 120.400 0.185 0.000 2.543 3 K HA 0.641 4.961 4.320 -0.000 0.000 0.255 3 K C -1.745 174.924 176.600 0.115 0.000 0.934 3 K CA -0.658 55.699 56.287 0.116 0.000 0.810 3 K CB 2.194 34.731 32.500 0.062 0.000 1.315 3 K HN 0.459 nan 8.250 nan 0.000 0.433 4 L N 3.226 124.504 121.223 0.093 0.000 2.410 4 L HA 0.590 4.930 4.340 -0.000 0.000 0.270 4 L C -1.108 175.793 176.870 0.051 0.000 0.983 4 L CA -1.178 53.696 54.840 0.057 0.000 0.822 4 L CB 2.241 44.332 42.059 0.053 0.000 1.285 4 L HN 0.274 nan 8.230 nan 0.000 0.409 5 V N 2.100 122.034 119.914 0.033 0.000 2.483 5 V HA 0.349 4.469 4.120 -0.000 0.000 0.297 5 V C -0.656 175.482 176.094 0.074 0.000 1.027 5 V CA -0.724 61.608 62.300 0.053 0.000 0.855 5 V CB 2.033 33.878 31.823 0.038 0.000 0.995 5 V HN 0.666 nan 8.190 nan 0.000 0.424 6 E N 2.539 122.807 120.200 0.113 0.000 2.216 6 E HA 0.689 5.039 4.350 -0.000 0.000 0.279 6 E C -0.010 176.666 176.600 0.126 0.000 0.997 6 E CA -0.372 56.141 56.400 0.188 0.000 0.817 6 E CB 1.643 31.509 29.700 0.278 0.000 1.096 6 E HN 0.858 nan 8.360 nan 0.000 0.393 7 T N -1.336 113.286 114.554 0.113 0.000 2.883 7 T HA 0.688 5.037 4.350 -0.000 0.000 0.296 7 T C 0.735 175.436 174.700 0.002 0.000 1.117 7 T CA -0.494 61.631 62.100 0.041 0.000 1.006 7 T CB 1.795 70.678 68.868 0.024 0.000 1.191 7 T HN 0.686 nan 8.240 nan 0.000 0.508 8 G N 0.041 108.818 108.800 -0.039 0.000 2.201 8 G HA2 0.043 4.003 3.960 -0.000 0.000 0.212 8 G HA3 0.043 4.003 3.960 -0.000 0.000 0.212 8 G C 0.594 175.423 174.900 -0.118 0.000 0.994 8 G CA 0.014 45.064 45.100 -0.083 0.000 0.644 8 G HN 1.425 nan 8.290 nan 0.000 0.508 9 G N -0.074 108.666 108.800 -0.099 0.000 2.321 9 G HA2 0.431 4.390 3.960 -0.000 0.000 0.237 9 G HA3 0.431 4.390 3.960 -0.000 0.000 0.237 9 G C -0.256 174.585 174.900 -0.099 0.000 1.282 9 G CA 1.234 46.269 45.100 -0.109 0.000 0.886 9 G HN 0.482 nan 8.290 nan 0.000 0.528 10 D N 0.005 120.343 120.400 -0.103 0.000 2.692 10 D HA 0.309 4.949 4.640 -0.000 0.000 0.303 10 D C -1.136 175.126 176.300 -0.064 0.000 1.278 10 D CA -0.686 53.264 54.000 -0.084 0.000 0.852 10 D CB 1.578 42.328 40.800 -0.083 0.000 1.375 10 D HN 0.353 nan 8.370 nan 0.000 0.453 11 L N 1.443 122.641 121.223 -0.041 0.000 2.292 11 L HA 0.680 5.020 4.340 -0.000 0.000 0.284 11 L C -1.145 175.733 176.870 0.013 0.000 1.065 11 L CA -0.311 54.530 54.840 0.002 0.000 0.806 11 L CB 1.113 43.195 42.059 0.039 0.000 1.175 11 L HN 0.157 nan 8.230 nan 0.000 0.431 12 V N 5.631 125.559 119.914 0.024 0.000 2.709 12 V HA 0.505 4.625 4.120 -0.000 0.000 0.308 12 V C -0.548 175.570 176.094 0.040 0.000 1.062 12 V CA -0.800 61.507 62.300 0.012 0.000 0.901 12 V CB 1.969 33.776 31.823 -0.028 0.000 1.003 12 V HN 1.010 nan 8.190 nan 0.000 0.425 13 K N 6.277 126.697 120.400 0.033 0.000 2.414 13 K HA 0.398 4.718 4.320 -0.000 0.000 0.272 13 K C -2.612 174.005 176.600 0.028 0.000 0.993 13 K CA -0.950 55.358 56.287 0.036 0.000 0.964 13 K CB 0.290 32.804 32.500 0.023 0.000 0.925 13 K HN 0.448 nan 8.250 nan 0.000 0.487 14 P HA -0.041 nan 4.420 nan 0.000 0.262 14 P C 0.434 177.746 177.300 0.020 0.000 1.182 14 P CA 1.338 64.457 63.100 0.031 0.000 0.761 14 P CB 0.616 32.334 31.700 0.030 0.000 0.795 15 G N 1.797 110.609 108.800 0.021 0.000 2.194 15 G HA2 -0.134 3.826 3.960 -0.000 0.000 0.236 15 G HA3 -0.134 3.826 3.960 -0.000 0.000 0.236 15 G C 0.562 175.464 174.900 0.004 0.000 0.987 15 G CA -0.207 44.901 45.100 0.014 0.000 0.635 15 G HN 0.877 nan 8.290 nan 0.000 0.520 16 G N -0.546 108.252 108.800 -0.003 0.000 2.568 16 G HA2 0.726 4.686 3.960 -0.000 0.000 0.293 16 G HA3 0.726 4.686 3.960 -0.000 0.000 0.293 16 G C -0.054 174.821 174.900 -0.042 0.000 1.347 16 G CA 0.577 45.665 45.100 -0.020 0.000 1.039 16 G HN 0.963 nan 8.290 nan 0.000 0.523 17 S N -1.598 114.063 115.700 -0.066 0.000 2.677 17 S HA 0.787 5.257 4.470 -0.000 0.000 0.304 17 S C -1.364 173.151 174.600 -0.142 0.000 1.108 17 S CA -0.474 57.661 58.200 -0.108 0.000 0.944 17 S CB 1.912 65.056 63.200 -0.092 0.000 1.127 17 S HN 0.631 nan 8.310 nan 0.000 0.511 18 L N 1.041 122.139 121.223 -0.208 0.000 2.591 18 L HA 0.515 4.855 4.340 -0.000 0.000 0.257 18 L C -1.264 175.428 176.870 -0.297 0.000 0.935 18 L CA 0.099 54.797 54.840 -0.236 0.000 0.873 18 L CB 2.031 43.925 42.059 -0.275 0.000 1.397 18 L HN 0.755 nan 8.230 nan 0.000 0.414 19 T N 4.691 119.096 114.554 -0.247 0.000 2.824 19 T HA 0.699 5.049 4.350 -0.000 0.000 0.280 19 T C -0.513 174.015 174.700 -0.287 0.000 0.995 19 T CA -0.405 61.540 62.100 -0.258 0.000 1.009 19 T CB 1.027 69.800 68.868 -0.159 0.000 0.955 19 T HN 0.405 nan 8.240 nan 0.000 0.452 20 L N 2.503 123.493 121.223 -0.388 0.000 2.334 20 L HA 0.641 4.981 4.340 -0.000 0.000 0.276 20 L C 0.052 176.838 176.870 -0.139 0.000 1.014 20 L CA -0.746 53.866 54.840 -0.380 0.000 0.815 20 L CB 1.925 43.480 42.059 -0.840 0.000 1.268 20 L HN 0.664 nan 8.230 nan 0.000 0.428 21 S N 0.740 116.476 115.700 0.060 0.000 2.600 21 S HA 0.620 5.090 4.470 -0.000 0.000 0.300 21 S C -1.026 173.778 174.600 0.340 0.000 1.087 21 S CA -0.732 57.594 58.200 0.210 0.000 0.965 21 S CB 2.333 65.591 63.200 0.097 0.000 1.089 21 S HN 0.729 nan 8.310 nan 0.000 0.496 22 c N 1.723 120.489 118.600 0.276 0.000 2.607 22 c HA 0.544 5.114 4.570 -0.000 0.000 0.350 22 c C -0.975 173.132 174.090 0.029 0.000 1.101 22 c CA -0.390 56.013 56.329 0.124 0.000 1.282 22 c CB 0.123 42.594 42.510 -0.064 0.000 1.825 22 c HN 0.955 nan 8.230 nan 0.000 0.460 23 E N 3.320 123.523 120.200 0.005 0.000 2.175 23 E HA 0.588 4.938 4.350 -0.000 0.000 0.278 23 E C -0.118 176.426 176.600 -0.092 0.000 0.969 23 E CA -0.152 56.225 56.400 -0.039 0.000 0.796 23 E CB 1.980 31.665 29.700 -0.026 0.000 1.104 23 E HN 0.889 nan 8.360 nan 0.000 0.395 24 A N 2.531 125.237 122.820 -0.190 0.000 2.306 24 A HA 0.593 4.913 4.320 -0.000 0.000 0.314 24 A C -0.385 176.954 177.584 -0.409 0.000 1.164 24 A CA -0.363 51.441 52.037 -0.389 0.000 0.822 24 A CB 1.195 19.743 19.000 -0.754 0.000 1.130 24 A HN 0.455 nan 8.150 nan 0.000 0.496 25 S N -0.485 115.000 115.700 -0.358 0.000 2.546 25 S HA 0.637 5.107 4.470 -0.000 0.000 0.272 25 S C 0.472 175.027 174.600 -0.074 0.000 1.140 25 S CA 0.304 58.382 58.200 -0.204 0.000 0.920 25 S CB 1.634 64.785 63.200 -0.082 0.000 1.083 25 S HN 2.372 nan 8.310 nan 0.000 0.476 26 G N 1.784 110.558 108.800 -0.043 0.000 2.179 26 G HA2 -0.143 3.817 3.960 -0.000 0.000 0.220 26 G HA3 -0.143 3.817 3.960 -0.000 0.000 0.220 26 G C -0.215 174.799 174.900 0.190 0.000 0.990 26 G CA 0.496 45.648 45.100 0.086 0.000 0.646 26 G HN 1.498 nan 8.290 nan 0.000 0.517 27 F N -1.579 118.341 119.950 -0.050 0.000 2.858 27 F HA 0.753 5.280 4.527 -0.000 0.000 0.319 27 F C -0.582 175.210 175.800 -0.015 0.000 1.166 27 F CA -0.686 57.283 58.000 -0.052 0.000 0.899 27 F CB 0.602 39.489 39.000 -0.188 0.000 1.332 27 F HN 0.131 nan 8.300 nan 0.000 0.461 28 T N 2.135 116.812 114.554 0.205 0.000 2.918 28 T HA 0.513 4.863 4.350 -0.000 0.000 0.286 28 T C 0.712 175.594 174.700 0.305 0.000 1.026 28 T CA -0.673 61.494 62.100 0.111 0.000 1.031 28 T CB 1.925 70.894 68.868 0.169 0.000 1.046 28 T HN 0.705 nan 8.240 nan 0.000 0.479 29 L N 0.835 122.150 121.223 0.154 0.000 2.253 29 L HA 0.149 4.488 4.340 -0.000 0.000 0.205 29 L C 2.868 179.885 176.870 0.246 0.000 1.078 29 L CA 0.439 55.416 54.840 0.229 0.000 0.805 29 L CB -0.345 41.772 42.059 0.096 0.000 0.963 29 L HN 0.679 nan 8.230 nan 0.000 0.459 30 R N -0.005 120.599 120.500 0.172 0.000 2.227 30 R HA -0.299 4.041 4.340 -0.000 0.000 0.246 30 R C 2.141 178.555 176.300 0.189 0.000 1.119 30 R CA 2.860 59.046 56.100 0.145 0.000 0.930 30 R CB -0.586 29.780 30.300 0.111 0.000 0.912 30 R HN 0.231 nan 8.270 nan 0.000 0.435 31 T N -0.532 114.145 114.554 0.204 0.000 2.732 31 T HA -0.076 4.274 4.350 -0.000 0.000 0.261 31 T C 0.212 174.950 174.700 0.064 0.000 1.040 31 T CA 1.198 63.358 62.100 0.100 0.000 1.145 31 T CB -0.211 68.617 68.868 -0.067 0.000 0.866 31 T HN 0.158 nan 8.240 nan 0.000 0.427 32 Y N 0.625 120.986 120.300 0.102 0.000 2.295 32 Y HA 0.515 5.065 4.550 -0.000 0.000 0.331 32 Y C 1.213 177.127 175.900 0.023 0.000 1.311 32 Y CA -0.829 57.276 58.100 0.008 0.000 1.430 32 Y CB 0.247 38.688 38.460 -0.032 0.000 1.339 32 Y HN 0.111 nan 8.280 nan 0.000 0.552 33 G N 1.114 109.962 108.800 0.080 0.000 2.448 33 G HA2 0.538 4.498 3.960 -0.000 0.000 0.285 33 G HA3 0.538 4.498 3.960 -0.000 0.000 0.285 33 G C -1.036 173.892 174.900 0.047 0.000 1.176 33 G CA -0.629 44.491 45.100 0.033 0.000 0.852 33 G HN 0.268 nan 8.290 nan 0.000 0.530 34 M N 1.049 120.689 119.600 0.066 0.000 2.267 34 M HA 0.499 4.979 4.480 -0.000 0.000 0.289 34 M C -0.376 175.956 176.300 0.054 0.000 1.043 34 M CA -1.257 54.069 55.300 0.042 0.000 0.928 34 M CB 1.513 34.148 32.600 0.059 0.000 1.613 34 M HN 0.691 nan 8.290 nan 0.000 0.450 35 S N 0.927 116.615 115.700 -0.019 0.000 2.607 35 S HA 0.756 5.226 4.470 -0.000 0.000 0.273 35 S C -1.869 172.582 174.600 -0.248 0.000 1.148 35 S CA -0.964 57.266 58.200 0.049 0.000 0.833 35 S CB 1.327 64.782 63.200 0.425 0.000 1.130 35 S HN 0.622 nan 8.310 nan 0.000 0.470 36 W N 1.206 122.558 121.300 0.088 0.000 2.335 36 W HA 0.635 5.295 4.660 -0.000 0.000 0.307 36 W C -0.668 175.846 176.519 -0.008 0.000 1.117 36 W CA -0.531 56.852 57.345 0.063 0.000 1.228 36 W CB 1.221 30.763 29.460 0.136 0.000 1.240 36 W HN 0.489 nan 8.180 nan 0.000 0.468 37 V N 4.648 124.633 119.914 0.117 0.000 2.667 37 V HA 0.634 4.754 4.120 -0.000 0.000 0.308 37 V C -0.007 176.206 176.094 0.197 0.000 1.048 37 V CA -1.348 60.982 62.300 0.051 0.000 0.928 37 V CB 1.718 33.392 31.823 -0.248 0.000 1.004 37 V HN 0.572 nan 8.190 nan 0.000 0.444 38 R N 2.911 123.448 120.500 0.062 0.000 2.807 38 R HA 0.764 5.103 4.340 -0.000 0.000 0.276 38 R C -1.074 175.234 176.300 0.012 0.000 0.979 38 R CA -0.849 55.171 56.100 -0.134 0.000 0.928 38 R CB 2.186 32.074 30.300 -0.688 0.000 1.191 38 R HN 0.668 nan 8.270 nan 0.000 0.471 39 Q N 2.047 121.851 119.800 0.006 0.000 2.325 39 Q HA 0.260 4.600 4.340 -0.000 0.000 0.270 39 Q C -0.859 175.135 176.000 -0.010 0.000 1.020 39 Q CA -0.723 55.117 55.803 0.061 0.000 0.785 39 Q CB 2.088 30.939 28.738 0.189 0.000 1.259 39 Q HN 0.858 nan 8.270 nan 0.000 0.452 40 T N 0.509 115.063 114.554 0.000 0.000 2.816 40 T HA 0.339 4.689 4.350 -0.000 0.000 0.282 40 T C -1.913 172.801 174.700 0.023 0.000 0.993 40 T CA -1.395 60.707 62.100 0.004 0.000 0.994 40 T CB 0.602 69.480 68.868 0.016 0.000 1.025 40 T HN 0.434 nan 8.240 nan 0.000 0.529 41 P HA 0.035 nan 4.420 nan 0.000 0.226 41 P C 0.913 178.240 177.300 0.045 0.000 1.153 41 P CA 0.754 63.882 63.100 0.047 0.000 0.777 41 P CB -0.074 31.666 31.700 0.067 0.000 0.794 42 Q N -0.968 118.855 119.800 0.039 0.000 2.322 42 Q HA 0.207 4.547 4.340 -0.000 0.000 0.203 42 Q C 0.127 176.145 176.000 0.030 0.000 0.923 42 Q CA 0.134 55.958 55.803 0.034 0.000 0.949 42 Q CB -0.261 28.496 28.738 0.031 0.000 1.039 42 Q HN -0.063 nan 8.270 nan 0.000 0.496 43 M N -0.464 119.154 119.600 0.031 0.000 2.732 43 M HA -0.214 4.266 4.480 -0.000 0.000 0.207 43 M C -0.408 175.907 176.300 0.026 0.000 0.513 43 M CA 0.871 56.188 55.300 0.028 0.000 0.652 43 M CB -2.144 30.469 32.600 0.021 0.000 2.410 43 M HN 0.285 nan 8.290 nan 0.000 0.660 44 R N 0.284 120.801 120.500 0.029 0.000 2.349 44 R HA 0.697 5.037 4.340 -0.000 0.000 0.299 44 R C -0.216 176.110 176.300 0.043 0.000 1.027 44 R CA -0.483 55.637 56.100 0.033 0.000 0.958 44 R CB 0.883 31.202 30.300 0.031 0.000 1.047 44 R HN 0.379 nan 8.270 nan 0.000 0.468 45 L N 3.923 125.179 121.223 0.055 0.000 2.292 45 L HA 0.358 4.698 4.340 -0.000 0.000 0.284 45 L C -0.278 176.650 176.870 0.096 0.000 1.065 45 L CA -0.097 54.793 54.840 0.084 0.000 0.806 45 L CB 1.431 43.547 42.059 0.095 0.000 1.175 45 L HN 0.610 nan 8.230 nan 0.000 0.431 46 E N 2.603 122.861 120.200 0.096 0.000 2.260 46 E HA 0.098 4.448 4.350 -0.000 0.000 0.266 46 E C -1.497 175.191 176.600 0.147 0.000 0.887 46 E CA -0.774 55.694 56.400 0.114 0.000 0.777 46 E CB 1.986 31.715 29.700 0.049 0.000 1.205 46 E HN 0.420 nan 8.360 nan 0.000 0.414 47 W N 4.450 125.778 121.300 0.046 0.000 2.257 47 W HA 0.048 4.708 4.660 -0.000 0.000 0.337 47 W C -0.234 176.346 176.519 0.102 0.000 1.321 47 W CA 0.311 57.693 57.345 0.063 0.000 1.267 47 W CB 0.591 30.128 29.460 0.129 0.000 1.187 47 W HN 0.366 nan 8.180 nan 0.000 0.565 48 V N 4.665 124.177 119.914 -0.670 0.000 2.627 48 V HA 0.477 4.597 4.120 -0.000 0.000 0.239 48 V C 0.781 176.246 176.094 -1.048 0.000 1.077 48 V CA 1.062 63.002 62.300 -0.600 0.000 1.103 48 V CB -0.575 31.256 31.823 0.013 0.000 0.802 48 V HN 0.776 nan 8.190 nan 0.000 0.482 49 A N -1.247 121.055 122.820 -0.863 0.000 2.608 49 A HA 0.763 5.083 4.320 -0.000 0.000 0.292 49 A C -0.924 176.772 177.584 0.188 0.000 1.066 49 A CA -0.254 51.494 52.037 -0.481 0.000 0.676 49 A CB 1.737 20.612 19.000 -0.208 0.000 1.277 49 A HN 0.069 nan 8.150 nan 0.000 0.413 50 S N -0.374 115.558 115.700 0.387 0.000 2.588 50 S HA 0.830 5.300 4.470 -0.000 0.000 0.275 50 S C -1.323 173.439 174.600 0.271 0.000 1.130 50 S CA -0.386 58.087 58.200 0.455 0.000 0.855 50 S CB 1.663 65.202 63.200 0.565 0.000 1.116 50 S HN 1.172 nan 8.310 nan 0.000 0.472 51 I N 2.211 122.921 120.570 0.233 0.000 2.607 51 I HA 0.470 4.640 4.170 -0.000 0.000 0.290 51 I C -0.054 176.183 176.117 0.201 0.000 1.129 51 I CA -0.302 61.123 61.300 0.209 0.000 1.042 51 I CB 1.786 39.872 38.000 0.143 0.000 1.242 51 I HN 0.790 nan 8.210 nan 0.000 0.421 52 S N 5.434 121.283 115.700 0.248 0.000 2.655 52 S HA 0.192 4.662 4.470 -0.000 0.000 0.265 52 S C 1.149 175.927 174.600 0.296 0.000 1.240 52 S CA -0.040 58.323 58.200 0.272 0.000 0.986 52 S CB 0.525 63.950 63.200 0.375 0.000 0.985 52 S HN 0.781 nan 8.310 nan 0.000 0.562 53 Y N -1.431 118.885 120.300 0.027 0.000 2.384 53 Y HA 0.173 4.723 4.550 -0.000 0.000 0.289 53 Y C 1.795 177.726 175.900 0.052 0.000 1.152 53 Y CA 0.443 58.566 58.100 0.038 0.000 1.258 53 Y CB -0.781 37.688 38.460 0.015 0.000 0.979 53 Y HN 0.637 nan 8.280 nan 0.000 0.549 54 G N -0.381 108.158 108.800 -0.436 0.000 3.088 54 G HA2 0.342 4.302 3.960 -0.000 0.000 0.217 54 G HA3 0.342 4.302 3.960 -0.000 0.000 0.217 54 G C 1.248 176.064 174.900 -0.139 0.000 1.159 54 G CA 0.095 44.928 45.100 -0.446 0.000 0.760 54 G HN 0.850 nan 8.290 nan 0.000 0.550 55 G N -0.152 108.633 108.800 -0.025 0.000 2.176 55 G HA2 -0.261 3.699 3.960 -0.000 0.000 0.253 55 G HA3 -0.261 3.699 3.960 -0.000 0.000 0.253 55 G C 0.497 175.415 174.900 0.030 0.000 0.979 55 G CA 0.069 45.181 45.100 0.021 0.000 0.641 55 G HN 0.448 nan 8.290 nan 0.000 0.530 56 L N 0.732 121.968 121.223 0.021 0.000 2.525 56 L HA 0.289 4.629 4.340 -0.000 0.000 0.278 56 L C 1.031 177.897 176.870 -0.008 0.000 1.218 56 L CA 0.190 55.017 54.840 -0.020 0.000 0.878 56 L CB 0.406 42.434 42.059 -0.053 0.000 1.127 56 L HN 0.096 nan 8.230 nan 0.000 0.492 57 L N 4.170 125.355 121.223 -0.064 0.000 2.282 57 L HA 0.404 4.744 4.340 -0.000 0.000 0.288 57 L C -1.021 175.771 176.870 -0.132 0.000 1.033 57 L CA -0.597 54.239 54.840 -0.007 0.000 0.807 57 L CB 0.902 43.118 42.059 0.262 0.000 1.209 57 L HN 0.388 nan 8.230 nan 0.000 0.423 58 Y N 2.638 122.932 120.300 -0.010 0.000 2.350 58 Y HA 0.577 5.127 4.550 -0.000 0.000 0.338 58 Y C -0.408 175.505 175.900 0.021 0.000 0.961 58 Y CA -0.675 57.547 58.100 0.202 0.000 1.100 58 Y CB 1.483 40.154 38.460 0.352 0.000 1.179 58 Y HN 0.265 nan 8.280 nan 0.000 0.454 59 F N 0.472 120.693 119.950 0.451 0.000 2.561 59 F HA 0.611 5.138 4.527 -0.000 0.000 0.321 59 F C 0.352 176.166 175.800 0.022 0.000 1.065 59 F CA -1.189 56.863 58.000 0.087 0.000 0.934 59 F CB 1.889 40.912 39.000 0.038 0.000 1.215 59 F HN 0.415 nan 8.300 nan 0.000 0.471 60 S N -0.259 115.304 115.700 -0.227 0.000 2.617 60 S HA 0.210 4.680 4.470 -0.000 0.000 0.269 60 S C 0.358 174.975 174.600 0.027 0.000 1.292 60 S CA -0.674 57.504 58.200 -0.037 0.000 1.010 60 S CB 1.052 64.118 63.200 -0.223 0.000 0.944 60 S HN 0.574 nan 8.310 nan 0.000 0.536 61 D N 1.212 121.651 120.400 0.066 0.000 2.219 61 D HA -0.063 4.577 4.640 -0.000 0.000 0.205 61 D C 2.007 178.286 176.300 -0.036 0.000 0.970 61 D CA 1.642 55.664 54.000 0.037 0.000 0.851 61 D CB -0.391 40.442 40.800 0.055 0.000 0.943 61 D HN 0.681 nan 8.370 nan 0.000 0.488 62 S N -0.795 114.856 115.700 -0.081 0.000 2.527 62 S HA 0.023 4.493 4.470 -0.000 0.000 0.222 62 S C 1.581 176.038 174.600 -0.238 0.000 0.985 62 S CA 0.158 58.284 58.200 -0.123 0.000 0.921 62 S CB 0.425 63.559 63.200 -0.109 0.000 0.772 62 S HN 0.052 nan 8.310 nan 0.000 0.529 63 V N 0.414 120.143 119.914 -0.309 0.000 3.548 63 V HA 0.345 4.465 4.120 -0.000 0.000 0.279 63 V C 0.621 176.551 176.094 -0.272 0.000 1.446 63 V CA -0.296 61.663 62.300 -0.568 0.000 1.023 63 V CB 0.176 31.448 31.823 -0.918 0.000 0.820 63 V HN 0.385 nan 8.190 nan 0.000 0.438 64 K N 1.024 121.335 120.400 -0.148 0.000 2.453 64 K HA 0.303 4.623 4.320 -0.000 0.000 0.280 64 K C 1.163 177.646 176.600 -0.195 0.000 1.045 64 K CA 1.198 57.370 56.287 -0.191 0.000 1.059 64 K CB 0.106 32.550 32.500 -0.093 0.000 0.901 64 K HN 0.411 nan 8.250 nan 0.000 0.475 65 G N 3.871 112.519 108.800 -0.252 0.000 2.175 65 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.244 65 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.244 65 G C 0.699 175.565 174.900 -0.056 0.000 0.982 65 G CA 0.414 45.426 45.100 -0.146 0.000 0.641 65 G HN 0.722 nan 8.290 nan 0.000 0.527 66 R N -1.642 118.863 120.500 0.008 0.000 2.320 66 R HA 0.391 4.731 4.340 -0.000 0.000 0.193 66 R C 0.391 176.880 176.300 0.316 0.000 0.885 66 R CA 0.058 56.249 56.100 0.151 0.000 1.085 66 R CB 0.317 30.738 30.300 0.203 0.000 1.253 66 R HN 0.217 nan 8.270 nan 0.000 0.636 67 F N 1.401 121.330 119.950 -0.035 0.000 2.403 67 F HA 0.448 4.975 4.527 -0.000 0.000 0.326 67 F C 0.413 176.266 175.800 0.088 0.000 1.081 67 F CA -0.703 57.303 58.000 0.010 0.000 1.041 67 F CB 1.568 40.601 39.000 0.054 0.000 1.234 67 F HN -0.214 nan 8.300 nan 0.000 0.503 68 T N 2.709 117.436 114.554 0.288 0.000 2.933 68 T HA 0.727 5.077 4.350 -0.000 0.000 0.305 68 T C -0.707 174.152 174.700 0.265 0.000 1.092 68 T CA -0.564 61.741 62.100 0.343 0.000 1.008 68 T CB 1.891 70.858 68.868 0.165 0.000 1.102 68 T HN 0.349 nan 8.240 nan 0.000 0.469 69 I N 0.534 121.289 120.570 0.309 0.000 2.693 69 I HA 0.918 5.088 4.170 -0.000 0.000 0.303 69 I C -0.024 176.208 176.117 0.191 0.000 1.025 69 I CA -0.914 60.517 61.300 0.219 0.000 1.086 69 I CB 2.204 40.311 38.000 0.178 0.000 1.268 69 I HN 0.784 nan 8.210 nan 0.000 0.440 70 S N 2.706 118.516 115.700 0.183 0.000 2.578 70 S HA 0.731 5.201 4.470 -0.000 0.000 0.272 70 S C -1.148 173.533 174.600 0.136 0.000 1.145 70 S CA -1.169 57.115 58.200 0.141 0.000 0.835 70 S CB 1.909 65.175 63.200 0.109 0.000 1.104 70 S HN 1.003 nan 8.310 nan 0.000 0.458 71 R N 0.184 120.746 120.500 0.104 0.000 2.867 71 R HA 0.803 5.143 4.340 -0.000 0.000 0.268 71 R C -1.896 174.443 176.300 0.064 0.000 1.014 71 R CA -0.798 55.356 56.100 0.090 0.000 0.946 71 R CB 1.383 31.737 30.300 0.090 0.000 1.208 71 R HN 0.589 nan 8.270 nan 0.000 0.477 72 D N 1.454 121.884 120.400 0.050 0.000 2.408 72 D HA 0.280 4.919 4.640 -0.000 0.000 0.261 72 D C 0.094 176.408 176.300 0.024 0.000 1.190 72 D CA -0.643 53.377 54.000 0.034 0.000 0.910 72 D CB 0.987 41.803 40.800 0.026 0.000 1.097 72 D HN 0.610 nan 8.370 nan 0.000 0.522 73 I N 2.523 123.111 120.570 0.030 0.000 3.083 73 I HA -0.095 4.075 4.170 -0.000 0.000 0.273 73 I C 1.936 178.062 176.117 0.014 0.000 1.297 73 I CA 0.373 61.690 61.300 0.028 0.000 1.452 73 I CB -0.192 37.832 38.000 0.041 0.000 1.078 73 I HN 0.340 nan 8.210 nan 0.000 0.484 74 V N 0.817 120.737 119.914 0.011 0.000 2.231 74 V HA -0.170 3.949 4.120 -0.000 0.000 0.240 74 V C 2.471 178.561 176.094 -0.007 0.000 1.039 74 V CA 1.766 64.069 62.300 0.004 0.000 0.998 74 V CB -0.476 31.350 31.823 0.006 0.000 0.639 74 V HN 0.334 nan 8.190 nan 0.000 0.451 75 R N 0.080 120.576 120.500 -0.008 0.000 2.276 75 R HA 0.074 4.414 4.340 -0.000 0.000 0.203 75 R C 0.245 176.523 176.300 -0.037 0.000 1.017 75 R CA 0.383 56.472 56.100 -0.018 0.000 1.010 75 R CB -0.119 30.175 30.300 -0.010 0.000 0.900 75 R HN 0.519 nan 8.270 nan 0.000 0.469 76 N N 0.409 119.087 118.700 -0.036 0.000 2.814 76 N HA -0.151 4.589 4.740 -0.000 0.000 0.247 76 N C -1.228 174.244 175.510 -0.062 0.000 1.089 76 N CA 0.894 53.902 53.050 -0.071 0.000 0.682 76 N CB -1.122 37.281 38.487 -0.141 0.000 0.970 76 N HN 0.232 nan 8.380 nan 0.000 0.554 77 I N 0.853 121.415 120.570 -0.013 0.000 2.466 77 I HA 0.301 4.471 4.170 -0.000 0.000 0.289 77 I C -0.103 176.049 176.117 0.059 0.000 1.026 77 I CA -0.893 60.416 61.300 0.016 0.000 1.078 77 I CB 1.923 39.938 38.000 0.024 0.000 1.249 77 I HN -0.070 nan 8.210 nan 0.000 0.429 78 L N 6.623 127.898 121.223 0.087 0.000 2.289 78 L HA 0.594 4.934 4.340 -0.000 0.000 0.285 78 L C -0.212 176.841 176.870 0.305 0.000 1.049 78 L CA 0.590 55.528 54.840 0.163 0.000 0.804 78 L CB 1.415 43.516 42.059 0.071 0.000 1.195 78 L HN 0.554 nan 8.230 nan 0.000 0.428 79 T N 5.260 119.988 114.554 0.290 0.000 2.932 79 T HA 0.666 5.015 4.350 -0.000 0.000 0.289 79 T C -1.302 173.509 174.700 0.184 0.000 1.039 79 T CA -0.435 61.799 62.100 0.224 0.000 1.024 79 T CB 1.632 70.553 68.868 0.088 0.000 1.090 79 T HN 0.497 nan 8.240 nan 0.000 0.496 80 L N 2.567 123.703 121.223 -0.146 0.000 2.446 80 L HA 0.435 4.775 4.340 -0.000 0.000 0.268 80 L C -1.038 175.595 176.870 -0.395 0.000 0.975 80 L CA -0.416 54.192 54.840 -0.387 0.000 0.848 80 L CB 1.731 43.147 42.059 -1.072 0.000 1.225 80 L HN 0.408 nan 8.230 nan 0.000 0.410 81 Q N 5.451 125.104 119.800 -0.244 0.000 2.331 81 Q HA 0.483 4.823 4.340 -0.000 0.000 0.257 81 Q C -0.983 174.797 176.000 -0.367 0.000 0.957 81 Q CA 0.040 55.693 55.803 -0.249 0.000 0.923 81 Q CB 1.605 30.275 28.738 -0.113 0.000 1.212 81 Q HN 0.663 nan 8.270 nan 0.000 0.443 82 M N 1.514 120.794 119.600 -0.534 0.000 2.300 82 M HA 0.450 4.930 4.480 -0.000 0.000 0.348 82 M C -0.164 175.943 176.300 -0.322 0.000 1.151 82 M CA -0.367 54.465 55.300 -0.779 0.000 1.046 82 M CB 1.610 33.596 32.600 -1.022 0.000 1.647 82 M HN 0.328 nan 8.290 nan 0.000 0.451 83 S N 1.090 116.723 115.700 -0.111 0.000 2.599 83 S HA 0.601 5.071 4.470 -0.000 0.000 0.287 83 S C -0.411 174.232 174.600 0.071 0.000 1.105 83 S CA -1.025 57.167 58.200 -0.014 0.000 0.899 83 S CB 2.045 65.251 63.200 0.010 0.000 1.100 83 S HN 0.801 nan 8.310 nan 0.000 0.482 84 R N 0.347 120.868 120.500 0.035 0.000 3.267 84 R HA -0.153 4.187 4.340 -0.000 0.000 0.254 84 R C -1.053 175.294 176.300 0.077 0.000 0.993 84 R CA 0.057 56.186 56.100 0.047 0.000 0.670 84 R CB -1.811 28.517 30.300 0.047 0.000 1.125 84 R HN 0.512 nan 8.270 nan 0.000 0.434 85 L N 1.357 122.617 121.223 0.061 0.000 2.453 85 L HA 0.145 4.485 4.340 -0.000 0.000 0.272 85 L C 1.067 177.985 176.870 0.080 0.000 1.182 85 L CA 0.499 55.392 54.840 0.090 0.000 0.858 85 L CB 0.434 42.516 42.059 0.038 0.000 1.120 85 L HN 0.234 nan 8.230 nan 0.000 0.474 86 R N 0.768 121.328 120.500 0.101 0.000 2.902 86 R HA 0.377 4.717 4.340 -0.000 0.000 0.258 86 R C 0.984 177.336 176.300 0.086 0.000 1.071 86 R CA -0.308 55.838 56.100 0.076 0.000 1.024 86 R CB 1.073 31.408 30.300 0.058 0.000 1.184 86 R HN 0.595 nan 8.270 nan 0.000 0.492 87 S N 0.444 116.187 115.700 0.071 0.000 2.383 87 S HA -0.190 4.280 4.470 -0.000 0.000 0.229 87 S C 1.109 175.758 174.600 0.082 0.000 1.030 87 S CA 1.605 59.851 58.200 0.077 0.000 1.002 87 S CB -0.245 62.993 63.200 0.063 0.000 0.829 87 S HN 0.664 nan 8.310 nan 0.000 0.467 88 E N 1.637 121.879 120.200 0.070 0.000 2.331 88 E HA -0.055 4.295 4.350 -0.000 0.000 0.199 88 E C 1.240 177.897 176.600 0.094 0.000 1.008 88 E CA 1.143 57.582 56.400 0.064 0.000 0.843 88 E CB -0.383 29.342 29.700 0.042 0.000 0.761 88 E HN 0.625 nan 8.360 nan 0.000 0.507 89 D N -0.029 120.453 120.400 0.137 0.000 2.349 89 D HA -0.013 4.627 4.640 -0.000 0.000 0.224 89 D C -0.094 176.355 176.300 0.249 0.000 1.029 89 D CA 0.416 54.557 54.000 0.235 0.000 0.879 89 D CB -0.060 40.924 40.800 0.307 0.000 0.906 89 D HN 0.028 nan 8.370 nan 0.000 0.528 90 T N 1.324 115.973 114.554 0.159 0.000 2.853 90 T HA 0.468 4.818 4.350 -0.000 0.000 0.298 90 T C 0.182 174.946 174.700 0.107 0.000 0.978 90 T CA 0.036 62.221 62.100 0.142 0.000 1.152 90 T CB 0.881 69.816 68.868 0.111 0.000 0.914 90 T HN 0.156 nan 8.240 nan 0.000 0.539 91 A N 3.612 126.498 122.820 0.110 0.000 2.522 91 A HA 0.537 4.857 4.320 -0.000 0.000 0.294 91 A C -1.260 176.322 177.584 -0.003 0.000 1.001 91 A CA -0.932 51.090 52.037 -0.025 0.000 0.642 91 A CB 0.750 19.583 19.000 -0.278 0.000 1.326 91 A HN 0.700 nan 8.150 nan 0.000 0.435 92 I N 0.958 121.465 120.570 -0.106 0.000 2.395 92 I HA 0.313 4.483 4.170 -0.000 0.000 0.289 92 I C -1.016 174.932 176.117 -0.282 0.000 1.023 92 I CA -0.124 61.082 61.300 -0.156 0.000 1.350 92 I CB 0.607 38.450 38.000 -0.261 0.000 1.409 92 I HN 0.579 nan 8.210 nan 0.000 0.507 93 Y N 5.522 125.720 120.300 -0.170 0.000 2.331 93 Y HA 0.400 4.950 4.550 -0.000 0.000 0.338 93 Y C -0.502 175.442 175.900 0.073 0.000 0.976 93 Y CA -0.416 57.700 58.100 0.027 0.000 1.137 93 Y CB 1.101 39.602 38.460 0.068 0.000 1.172 93 Y HN 0.324 nan 8.280 nan 0.000 0.478 94 Y N 2.352 122.897 120.300 0.408 0.000 2.341 94 Y HA 0.458 5.008 4.550 -0.000 0.000 0.337 94 Y C 0.375 176.298 175.900 0.039 0.000 1.014 94 Y CA -1.076 57.187 58.100 0.272 0.000 1.111 94 Y CB 1.183 39.848 38.460 0.342 0.000 1.194 94 Y HN 0.709 nan 8.280 nan 0.000 0.462 95 c N 2.199 120.700 118.600 -0.166 0.000 2.364 95 c HA 0.989 5.559 4.570 -0.000 0.000 0.356 95 c C -0.135 173.695 174.090 -0.434 0.000 1.201 95 c CA -0.341 55.547 56.329 -0.735 0.000 2.227 95 c CB -0.047 41.623 42.510 -1.400 0.000 2.387 95 c HN 1.015 nan 8.230 nan 0.000 0.546 96 A N 4.042 126.577 122.820 -0.475 0.000 2.589 96 A HA 0.768 5.088 4.320 -0.000 0.000 0.296 96 A C -0.893 176.552 177.584 -0.233 0.000 1.062 96 A CA -0.603 51.174 52.037 -0.433 0.000 0.686 96 A CB 1.193 19.652 19.000 -0.901 0.000 1.282 96 A HN 1.065 nan 8.150 nan 0.000 0.404 97 R N 0.966 121.351 120.500 -0.191 0.000 2.404 97 R HA 0.599 4.939 4.340 -0.000 0.000 0.291 97 R C -0.013 176.204 176.300 -0.138 0.000 1.025 97 R CA 0.333 56.337 56.100 -0.160 0.000 0.991 97 R CB 1.477 31.554 30.300 -0.373 0.000 1.053 97 R HN 1.068 nan 8.270 nan 0.000 0.479 98 G N 0.835 109.571 108.800 -0.107 0.000 2.481 98 G HA2 0.286 4.246 3.960 -0.000 0.000 0.315 98 G HA3 0.286 4.246 3.960 -0.000 0.000 0.315 98 G C -1.050 173.815 174.900 -0.059 0.000 1.231 98 G CA -0.377 44.625 45.100 -0.163 0.000 0.968 98 G HN 0.478 nan 8.290 nan 0.000 0.482 99 T N 2.170 116.673 114.554 -0.086 0.000 2.782 99 T HA 0.320 4.670 4.350 -0.000 0.000 0.298 99 T C 0.800 175.347 174.700 -0.255 0.000 0.944 99 T CA -0.083 61.965 62.100 -0.088 0.000 1.001 99 T CB 0.145 68.983 68.868 -0.050 0.000 0.932 99 T HN 0.566 nan 8.240 nan 0.000 0.524 100 S N 2.853 118.357 115.700 -0.325 0.000 2.711 100 S HA -0.096 4.374 4.470 -0.000 0.000 0.320 100 S C 0.830 175.272 174.600 -0.263 0.000 1.240 100 S CA -0.081 57.851 58.200 -0.445 0.000 1.034 100 S CB -0.591 62.256 63.200 -0.588 0.000 0.741 100 S HN 0.762 nan 8.310 nan 0.000 0.496 101 F N -0.656 119.056 119.950 -0.397 0.000 3.066 101 F HA -0.293 4.234 4.527 -0.000 0.000 0.295 101 F C 1.229 176.884 175.800 -0.243 0.000 0.774 101 F CA 0.858 58.683 58.000 -0.292 0.000 1.008 101 F CB -1.852 37.006 39.000 -0.235 0.000 1.339 101 F HN 0.403 nan 8.300 nan 0.000 0.388 102 V N -2.131 117.690 119.914 -0.155 0.000 2.854 102 V HA 0.238 4.358 4.120 -0.000 0.000 0.236 102 V C 0.850 176.847 176.094 -0.162 0.000 1.157 102 V CA 0.707 62.932 62.300 -0.126 0.000 1.187 102 V CB 0.617 32.376 31.823 -0.106 0.000 0.949 102 V HN 0.193 nan 8.190 nan 0.000 0.488 103 R N -1.649 118.693 120.500 -0.264 0.000 2.522 103 R HA 0.344 4.684 4.340 -0.000 0.000 0.273 103 R C -0.416 175.661 176.300 -0.372 0.000 1.133 103 R CA -0.386 55.591 56.100 -0.204 0.000 0.969 103 R CB 1.774 31.999 30.300 -0.125 0.000 1.235 103 R HN 0.139 nan 8.270 nan 0.000 0.433 104 Y N 1.710 121.700 120.300 -0.516 0.000 2.243 104 Y HA 0.113 4.663 4.550 -0.000 0.000 0.293 104 Y C 0.528 175.844 175.900 -0.975 0.000 1.124 104 Y CA 1.428 58.944 58.100 -0.974 0.000 1.159 104 Y CB 0.447 37.972 38.460 -1.558 0.000 1.008 104 Y HN 0.365 nan 8.280 nan 0.000 0.527 105 F N 0.220 120.173 119.950 0.005 0.000 2.769 105 F HA 0.232 4.759 4.527 -0.000 0.000 0.358 105 F C -0.171 175.617 175.800 -0.020 0.000 1.285 105 F CA -1.063 56.844 58.000 -0.154 0.000 1.199 105 F CB 0.583 39.430 39.000 -0.254 0.000 1.558 105 F HN -0.033 nan 8.300 nan 0.000 0.583 106 D N -0.415 120.009 120.400 0.039 0.000 2.327 106 D HA 0.074 4.714 4.640 -0.000 0.000 0.205 106 D C 0.241 176.584 176.300 0.071 0.000 0.989 106 D CA 0.507 54.546 54.000 0.066 0.000 0.873 106 D CB 0.342 41.130 40.800 -0.020 0.000 0.955 106 D HN 0.134 nan 8.370 nan 0.000 0.515 107 V N 0.285 120.180 119.914 -0.032 0.000 2.588 107 V HA 0.457 4.577 4.120 -0.000 0.000 0.304 107 V C -1.315 174.760 176.094 -0.031 0.000 1.042 107 V CA -0.980 61.321 62.300 0.001 0.000 0.877 107 V CB 1.553 33.293 31.823 -0.138 0.000 0.996 107 V HN 0.037 nan 8.190 nan 0.000 0.425 108 W N 2.022 123.301 121.300 -0.034 0.000 2.702 108 W HA 0.740 5.400 4.660 -0.000 0.000 0.331 108 W C 0.708 177.232 176.519 0.009 0.000 1.049 108 W CA -0.315 57.005 57.345 -0.040 0.000 1.230 108 W CB 1.939 31.325 29.460 -0.124 0.000 1.408 108 W HN 0.825 nan 8.180 nan 0.000 0.492 109 G N 0.613 109.565 108.800 0.254 0.000 2.621 109 G HA2 0.409 4.369 3.960 -0.000 0.000 0.271 109 G HA3 0.409 4.369 3.960 -0.000 0.000 0.271 109 G C 0.740 175.854 174.900 0.356 0.000 1.236 109 G CA -0.031 45.212 45.100 0.240 0.000 0.958 109 G HN 0.696 nan 8.290 nan 0.000 0.512 110 A N -1.349 121.629 122.820 0.263 0.000 2.067 110 A HA 0.511 4.831 4.320 -0.000 0.000 0.217 110 A C 1.518 179.274 177.584 0.288 0.000 1.156 110 A CA 1.587 53.779 52.037 0.257 0.000 0.683 110 A CB -0.889 18.193 19.000 0.138 0.000 0.808 110 A HN 2.573 nan 8.150 nan 0.000 0.455 111 G N -2.592 106.342 108.800 0.224 0.000 2.675 111 G HA2 0.241 4.201 3.960 -0.000 0.000 0.686 111 G HA3 0.241 4.201 3.960 -0.000 0.000 0.686 111 G C -0.367 174.527 174.900 -0.010 0.000 1.215 111 G CA -0.142 44.926 45.100 -0.054 0.000 0.777 111 G HN 1.095 nan 8.290 nan 0.000 0.638 112 T N 0.270 114.825 114.554 0.002 0.000 2.916 112 T HA 0.709 5.059 4.350 -0.000 0.000 0.298 112 T C 0.243 174.953 174.700 0.015 0.000 1.031 112 T CA 0.418 62.531 62.100 0.022 0.000 0.993 112 T CB 1.474 70.377 68.868 0.058 0.000 1.045 112 T HN 0.969 nan 8.240 nan 0.000 0.454 113 T N 3.673 118.218 114.554 -0.015 0.000 2.856 113 T HA 0.571 4.921 4.350 -0.000 0.000 0.292 113 T C -0.454 174.248 174.700 0.003 0.000 0.980 113 T CA -0.356 61.740 62.100 -0.007 0.000 1.091 113 T CB 0.842 69.684 68.868 -0.044 0.000 0.936 113 T HN 0.464 nan 8.240 nan 0.000 0.503 114 V N 3.592 123.548 119.914 0.068 0.000 2.540 114 V HA 0.537 4.657 4.120 -0.000 0.000 0.302 114 V C 0.037 176.162 176.094 0.051 0.000 1.035 114 V CA -0.705 61.614 62.300 0.033 0.000 0.873 114 V CB 2.258 34.094 31.823 0.021 0.000 0.992 114 V HN 0.943 nan 8.190 nan 0.000 0.428 115 T N 3.985 118.546 114.554 0.012 0.000 2.841 115 T HA 0.568 4.918 4.350 -0.000 0.000 0.285 115 T C -0.718 174.021 174.700 0.066 0.000 0.991 115 T CA -0.370 61.751 62.100 0.035 0.000 0.966 115 T CB 1.682 70.527 68.868 -0.039 0.000 0.962 115 T HN 0.325 nan 8.240 nan 0.000 0.438 116 V N 3.382 123.355 119.914 0.100 0.000 2.326 116 V HA 0.806 4.926 4.120 -0.000 0.000 0.281 116 V C -0.199 175.973 176.094 0.130 0.000 1.015 116 V CA -0.367 61.990 62.300 0.095 0.000 0.823 116 V CB 1.172 33.045 31.823 0.083 0.000 1.009 116 V HN 0.948 nan 8.190 nan 0.000 0.436 117 S N 3.090 118.878 115.700 0.147 0.000 2.565 117 S HA 0.360 4.830 4.470 -0.000 0.000 0.274 117 S C 0.503 175.167 174.600 0.107 0.000 1.144 117 S CA 0.103 58.398 58.200 0.158 0.000 0.849 117 S CB 2.071 65.460 63.200 0.314 0.000 1.103 117 S HN 0.552 nan 8.310 nan 0.000 0.455 118 S N 1.586 117.308 115.700 0.036 0.000 2.548 118 S HA 0.393 4.863 4.470 -0.000 0.000 0.215 118 S C 0.987 175.553 174.600 -0.057 0.000 0.976 118 S CA 0.250 58.450 58.200 0.000 0.000 0.908 118 S CB -0.236 62.954 63.200 -0.016 0.000 0.781 118 S HN 1.154 nan 8.310 nan 0.000 0.519 119 A N 2.222 124.947 122.820 -0.157 0.000 2.531 119 A HA 0.353 4.673 4.320 -0.000 0.000 0.236 119 A C 0.321 177.796 177.584 -0.183 0.000 1.062 119 A CA 0.079 51.877 52.037 -0.398 0.000 0.760 119 A CB 0.145 18.452 19.000 -1.155 0.000 0.995 119 A HN 0.078 nan 8.150 nan 0.000 0.501 120 K N 1.105 121.420 120.400 -0.142 0.000 2.144 120 K HA 0.402 4.722 4.320 -0.000 0.000 0.270 120 K C 0.179 176.877 176.600 0.164 0.000 1.005 120 K CA -0.223 56.080 56.287 0.027 0.000 0.932 120 K CB 0.784 33.283 32.500 -0.001 0.000 1.021 120 K HN 0.644 nan 8.250 nan 0.000 0.462 121 T N 2.728 117.418 114.554 0.225 0.000 2.829 121 T HA 0.163 4.513 4.350 -0.000 0.000 0.293 121 T C -0.339 174.503 174.700 0.237 0.000 0.970 121 T CA 0.326 62.599 62.100 0.288 0.000 1.168 121 T CB -0.079 68.899 68.868 0.184 0.000 0.911 121 T HN 0.396 nan 8.240 nan 0.000 0.535 122 T N 2.890 117.626 114.554 0.303 0.000 2.848 122 T HA 0.632 4.981 4.350 -0.000 0.000 0.285 122 T C 0.038 174.866 174.700 0.214 0.000 0.995 122 T CA -0.774 61.452 62.100 0.209 0.000 0.970 122 T CB 1.600 70.564 68.868 0.160 0.000 0.976 122 T HN 0.673 nan 8.240 nan 0.000 0.441 123 A N 4.909 127.819 122.820 0.150 0.000 2.388 123 A HA 0.691 5.011 4.320 -0.000 0.000 0.257 123 A C -2.143 175.450 177.584 0.015 0.000 1.095 123 A CA -1.383 50.714 52.037 0.102 0.000 0.791 123 A CB -0.192 18.861 19.000 0.088 0.000 1.029 123 A HN 0.569 nan 8.150 nan 0.000 0.489 124 P HA 0.242 nan 4.420 nan 0.000 0.277 124 P C -0.428 176.800 177.300 -0.120 0.000 1.240 124 P CA -0.226 62.827 63.100 -0.078 0.000 0.798 124 P CB 1.114 32.679 31.700 -0.225 0.000 0.979 125 S N 0.354 115.953 115.700 -0.169 0.000 2.508 125 S HA 0.383 4.853 4.470 -0.000 0.000 0.284 125 S C -0.173 174.081 174.600 -0.578 0.000 1.192 125 S CA -0.559 57.426 58.200 -0.357 0.000 1.070 125 S CB 0.624 63.604 63.200 -0.367 0.000 1.004 125 S HN 0.194 nan 8.310 nan 0.000 0.493 126 V N 4.748 124.315 119.914 -0.577 0.000 2.378 126 V HA 0.435 4.555 4.120 -0.000 0.000 0.288 126 V C -1.447 174.388 176.094 -0.431 0.000 1.016 126 V CA -0.645 61.384 62.300 -0.451 0.000 0.840 126 V CB 0.594 32.273 31.823 -0.241 0.000 0.994 126 V HN 0.765 nan 8.190 nan 0.000 0.431 127 Y N 6.039 126.337 120.300 -0.004 0.000 2.393 127 Y HA 0.601 5.151 4.550 -0.000 0.000 0.341 127 Y C -2.326 173.586 175.900 0.020 0.000 0.988 127 Y CA -3.453 54.654 58.100 0.012 0.000 1.078 127 Y CB 1.958 40.430 38.460 0.021 0.000 1.203 127 Y HN 0.407 nan 8.280 nan 0.000 0.453 128 P HA 0.328 nan 4.420 nan 0.000 0.293 128 P C -1.022 176.366 177.300 0.146 0.000 1.300 128 P CA -0.242 62.952 63.100 0.156 0.000 0.792 128 P CB 1.242 33.029 31.700 0.145 0.000 0.925 129 L N 2.903 124.207 121.223 0.135 0.000 2.301 129 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 129 L C 0.619 177.510 176.870 0.035 0.000 1.022 129 L CA -0.746 54.147 54.840 0.090 0.000 0.854 129 L CB 1.302 43.416 42.059 0.092 0.000 1.226 129 L HN 0.341 nan 8.230 nan 0.000 0.429 130 A N 4.734 127.581 122.820 0.046 0.000 2.279 130 A HA 0.876 5.195 4.320 -0.000 0.000 0.303 130 A C -2.368 175.234 177.584 0.030 0.000 1.108 130 A CA -1.431 50.621 52.037 0.026 0.000 0.830 130 A CB 0.309 19.410 19.000 0.169 0.000 1.106 130 A HN 0.402 nan 8.150 nan 0.000 0.493 131 P HA 0.199 nan 4.420 nan 0.000 0.271 131 P C 1.187 178.527 177.300 0.067 0.000 1.233 131 P CA -0.078 63.046 63.100 0.039 0.000 0.789 131 P CB 0.338 32.081 31.700 0.071 0.000 0.951 132 V N -1.420 118.522 119.914 0.047 0.000 2.255 132 V HA -0.126 3.994 4.120 -0.000 0.000 0.243 132 V C 1.186 177.311 176.094 0.051 0.000 1.038 132 V CA 1.915 64.241 62.300 0.043 0.000 1.008 132 V CB -1.220 30.619 31.823 0.028 0.000 0.645 132 V HN 0.694 nan 8.190 nan 0.000 0.449 133 C N -1.162 118.169 119.300 0.052 0.000 6.109 133 C HA 0.241 4.701 4.460 -0.000 0.000 0.238 133 C C 2.188 177.202 174.990 0.039 0.000 0.629 133 C CA -0.015 59.030 59.018 0.045 0.000 2.355 133 C CB -1.025 26.735 27.740 0.033 0.000 1.475 133 C HN 0.626 nan 8.230 nan 0.000 0.331 134 G N -0.390 108.430 108.800 0.033 0.000 2.673 134 G HA2 0.086 4.046 3.960 -0.000 0.000 0.208 134 G HA3 0.086 4.046 3.960 -0.000 0.000 0.208 134 G C 0.484 175.402 174.900 0.031 0.000 1.128 134 G CA 0.704 45.821 45.100 0.028 0.000 0.805 134 G HN 0.495 nan 8.290 nan 0.000 0.526 135 D N 0.657 121.075 120.400 0.031 0.000 2.652 135 D HA 0.148 4.788 4.640 -0.000 0.000 0.247 135 D C 0.946 177.270 176.300 0.041 0.000 1.232 135 D CA 0.558 54.574 54.000 0.026 0.000 0.863 135 D CB 0.546 41.355 40.800 0.014 0.000 1.023 135 D HN 0.242 nan 8.370 nan 0.000 0.474 136 T N -1.778 112.812 114.554 0.059 0.000 3.416 136 T HA 0.005 4.355 4.350 -0.000 0.000 0.298 136 T C 0.439 175.188 174.700 0.082 0.000 0.874 136 T CA 0.000 62.160 62.100 0.099 0.000 0.901 136 T CB 0.328 69.273 68.868 0.128 0.000 1.215 136 T HN -0.091 nan 8.240 nan 0.000 0.677 137 T N 1.431 116.017 114.554 0.054 0.000 3.393 137 T HA 0.616 4.966 4.350 -0.000 0.000 0.255 137 T C 0.246 174.965 174.700 0.032 0.000 1.008 137 T CA -0.077 62.047 62.100 0.040 0.000 1.053 137 T CB 0.632 69.519 68.868 0.031 0.000 1.120 137 T HN 0.465 nan 8.240 nan 0.000 0.538 138 G N -0.316 108.505 108.800 0.036 0.000 2.721 138 G HA2 0.464 4.424 3.960 -0.000 0.000 0.296 138 G HA3 0.464 4.424 3.960 -0.000 0.000 0.296 138 G C 0.620 175.536 174.900 0.027 0.000 1.383 138 G CA -0.568 44.548 45.100 0.027 0.000 0.788 138 G HN -0.001 nan 8.290 nan 0.000 0.500 139 S N -0.741 114.971 115.700 0.019 0.000 2.413 139 S HA -0.026 4.444 4.470 -0.000 0.000 0.237 139 S C 1.082 175.694 174.600 0.019 0.000 1.044 139 S CA 1.735 59.945 58.200 0.017 0.000 1.024 139 S CB -0.178 63.029 63.200 0.011 0.000 0.829 139 S HN 0.552 nan 8.310 nan 0.000 0.475 140 S N -1.185 114.526 115.700 0.020 0.000 2.588 140 S HA 0.648 5.118 4.470 -0.000 0.000 0.275 140 S C -1.082 173.529 174.600 0.019 0.000 1.130 140 S CA -0.650 57.558 58.200 0.014 0.000 0.855 140 S CB 2.243 65.442 63.200 -0.003 0.000 1.116 140 S HN 0.153 nan 8.310 nan 0.000 0.472 141 V N 1.590 121.509 119.914 0.007 0.000 2.914 141 V HA 0.848 4.968 4.120 -0.000 0.000 0.314 141 V C -1.049 174.981 176.094 -0.106 0.000 1.084 141 V CA -0.066 62.226 62.300 -0.013 0.000 0.963 141 V CB 2.189 34.051 31.823 0.066 0.000 1.025 141 V HN 0.844 nan 8.190 nan 0.000 0.432 142 T N 7.246 121.724 114.554 -0.126 0.000 2.807 142 T HA 0.673 5.022 4.350 -0.000 0.000 0.279 142 T C -0.644 173.912 174.700 -0.240 0.000 0.993 142 T CA -0.250 61.747 62.100 -0.172 0.000 0.970 142 T CB 1.009 69.829 68.868 -0.079 0.000 0.950 142 T HN 0.634 nan 8.240 nan 0.000 0.441 143 L N 1.855 122.874 121.223 -0.339 0.000 2.341 143 L HA 0.930 5.269 4.340 -0.000 0.000 0.267 143 L C 0.619 177.401 176.870 -0.146 0.000 1.009 143 L CA -0.991 53.638 54.840 -0.352 0.000 0.819 143 L CB 2.127 43.818 42.059 -0.614 0.000 1.323 143 L HN 0.771 nan 8.230 nan 0.000 0.425 144 G N -0.638 108.191 108.800 0.048 0.000 2.949 144 G HA2 0.598 4.558 3.960 -0.000 0.000 0.285 144 G HA3 0.598 4.558 3.960 -0.000 0.000 0.285 144 G C -2.037 173.095 174.900 0.386 0.000 1.395 144 G CA -0.478 44.781 45.100 0.265 0.000 0.901 144 G HN 0.668 nan 8.290 nan 0.000 0.519 145 c N 0.207 118.997 118.600 0.317 0.000 2.642 145 c HA 0.686 5.255 4.570 -0.000 0.000 0.344 145 c C -1.329 172.825 174.090 0.107 0.000 1.110 145 c CA -0.750 55.661 56.329 0.138 0.000 1.298 145 c CB 0.244 42.681 42.510 -0.121 0.000 1.827 145 c HN 0.797 nan 8.230 nan 0.000 0.467 146 L N 6.901 128.189 121.223 0.108 0.000 2.296 146 L HA 0.794 5.134 4.340 -0.000 0.000 0.286 146 L C -0.677 176.207 176.870 0.023 0.000 1.023 146 L CA 0.010 54.918 54.840 0.113 0.000 0.812 146 L CB 1.725 43.909 42.059 0.208 0.000 1.223 146 L HN 0.559 nan 8.230 nan 0.000 0.421 147 V N 5.553 125.481 119.914 0.024 0.000 2.326 147 V HA 0.486 4.606 4.120 -0.000 0.000 0.281 147 V C -0.137 176.009 176.094 0.087 0.000 1.015 147 V CA -0.718 61.566 62.300 -0.026 0.000 0.823 147 V CB 1.082 32.880 31.823 -0.041 0.000 1.009 147 V HN 0.748 nan 8.190 nan 0.000 0.436 148 K N 3.031 123.446 120.400 0.025 0.000 2.270 148 K HA 0.647 4.967 4.320 -0.000 0.000 0.255 148 K C 0.684 177.345 176.600 0.102 0.000 0.936 148 K CA 0.127 56.470 56.287 0.094 0.000 0.809 148 K CB 1.704 34.278 32.500 0.123 0.000 1.131 148 K HN 0.950 nan 8.250 nan 0.000 0.427 149 G N 3.217 112.078 108.800 0.102 0.000 2.256 149 G HA2 -0.272 3.688 3.960 -0.000 0.000 0.272 149 G HA3 -0.272 3.688 3.960 -0.000 0.000 0.272 149 G C -0.714 174.251 174.900 0.109 0.000 1.076 149 G CA 0.889 46.028 45.100 0.065 0.000 0.882 149 G HN 0.633 nan 8.290 nan 0.000 0.497 150 Y N -1.893 118.413 120.300 0.010 0.000 2.534 150 Y HA 0.885 5.435 4.550 -0.000 0.000 0.329 150 Y C -0.376 175.658 175.900 0.225 0.000 1.154 150 Y CA -3.137 54.940 58.100 -0.038 0.000 1.192 150 Y CB 1.434 39.660 38.460 -0.391 0.000 1.275 150 Y HN 0.378 nan 8.280 nan 0.000 0.491 151 F N 3.019 123.093 119.950 0.207 0.000 2.650 151 F HA 0.609 5.135 4.527 -0.000 0.000 0.310 151 F C -2.914 173.141 175.800 0.426 0.000 1.112 151 F CA -2.003 56.171 58.000 0.290 0.000 0.986 151 F CB 2.411 41.495 39.000 0.139 0.000 1.285 151 F HN 0.478 nan 8.300 nan 0.000 0.440 152 P HA 0.243 nan 4.420 nan 0.000 0.321 152 P C -1.042 176.243 177.300 -0.025 0.000 1.304 152 P CA -0.293 62.411 63.100 -0.660 0.000 0.759 152 P CB 1.114 32.362 31.700 -0.753 0.000 1.385 153 E N 0.102 120.135 120.200 -0.279 0.000 2.408 153 E HA 0.165 4.515 4.350 -0.000 0.000 0.259 153 E C -1.790 174.762 176.600 -0.080 0.000 1.110 153 E CA -0.729 55.576 56.400 -0.159 0.000 0.929 153 E CB -0.455 29.027 29.700 -0.364 0.000 0.971 153 E HN 0.414 nan 8.360 nan 0.000 0.438 154 P HA 0.279 nan 4.420 nan 0.000 0.292 154 P C -0.839 176.480 177.300 0.032 0.000 1.304 154 P CA -0.618 62.473 63.100 -0.014 0.000 0.848 154 P CB 1.016 32.685 31.700 -0.051 0.000 1.260 155 V N -4.142 115.729 119.914 -0.072 0.000 2.864 155 V HA 0.754 4.874 4.120 -0.000 0.000 0.314 155 V C -0.402 175.618 176.094 -0.124 0.000 1.073 155 V CA -0.483 61.715 62.300 -0.170 0.000 0.956 155 V CB 1.407 32.936 31.823 -0.491 0.000 1.023 155 V HN 0.462 nan 8.190 nan 0.000 0.435 156 T N 4.386 118.868 114.554 -0.120 0.000 2.859 156 T HA 0.723 5.073 4.350 -0.000 0.000 0.281 156 T C -0.708 173.910 174.700 -0.137 0.000 1.005 156 T CA -0.228 61.809 62.100 -0.105 0.000 1.025 156 T CB 1.195 70.015 68.868 -0.079 0.000 0.977 156 T HN 0.872 nan 8.240 nan 0.000 0.458 157 L N 3.447 124.592 121.223 -0.130 0.000 2.436 157 L HA 0.768 5.108 4.340 -0.000 0.000 0.268 157 L C -0.462 176.299 176.870 -0.180 0.000 0.974 157 L CA -0.246 54.478 54.840 -0.194 0.000 0.826 157 L CB 1.935 43.873 42.059 -0.201 0.000 1.291 157 L HN 0.868 nan 8.230 nan 0.000 0.406 158 T N -0.951 113.453 114.554 -0.250 0.000 2.812 158 T HA 0.599 4.949 4.350 -0.000 0.000 0.294 158 T C -1.500 173.011 174.700 -0.315 0.000 1.159 158 T CA -0.675 61.329 62.100 -0.160 0.000 1.008 158 T CB 1.168 70.004 68.868 -0.053 0.000 1.289 158 T HN 0.505 nan 8.240 nan 0.000 0.514 159 W N 0.709 121.998 121.300 -0.019 0.000 2.587 159 W HA 0.591 5.251 4.660 -0.000 0.000 0.324 159 W C -0.047 176.469 176.519 -0.005 0.000 1.040 159 W CA -0.309 57.027 57.345 -0.015 0.000 1.222 159 W CB 0.887 30.333 29.460 -0.025 0.000 1.381 159 W HN 0.820 nan 8.180 nan 0.000 0.483 160 N N 1.690 120.527 118.700 0.228 0.000 2.727 160 N HA -0.236 4.504 4.740 -0.000 0.000 0.249 160 N C 0.126 175.692 175.510 0.093 0.000 1.048 160 N CA 1.540 54.678 53.050 0.147 0.000 0.714 160 N CB -1.722 36.857 38.487 0.154 0.000 0.959 160 N HN 0.529 nan 8.380 nan 0.000 0.544 161 S N -2.911 112.823 115.700 0.057 0.000 3.521 161 S HA -0.123 4.347 4.470 -0.000 0.000 0.362 161 S C 1.466 176.087 174.600 0.036 0.000 1.044 161 S CA 1.759 59.974 58.200 0.024 0.000 1.091 161 S CB -1.666 61.545 63.200 0.019 0.000 0.908 161 S HN 1.702 nan 8.310 nan 0.000 0.473 162 G N -0.343 108.494 108.800 0.061 0.000 2.217 162 G HA2 -0.341 3.619 3.960 -0.000 0.000 0.246 162 G HA3 -0.341 3.619 3.960 -0.000 0.000 0.246 162 G C 1.003 175.939 174.900 0.060 0.000 0.990 162 G CA 0.865 45.999 45.100 0.057 0.000 0.627 162 G HN 1.689 nan 8.290 nan 0.000 0.522 163 S N -0.621 115.117 115.700 0.063 0.000 2.406 163 S HA 0.298 4.768 4.470 -0.000 0.000 0.228 163 S C 1.169 175.800 174.600 0.051 0.000 1.020 163 S CA 0.728 58.958 58.200 0.049 0.000 0.965 163 S CB 0.182 63.410 63.200 0.046 0.000 0.798 163 S HN 0.706 nan 8.310 nan 0.000 0.488 164 L N 2.763 124.035 121.223 0.081 0.000 2.268 164 L HA 0.391 4.731 4.340 -0.000 0.000 0.289 164 L C 0.521 177.430 176.870 0.065 0.000 1.064 164 L CA 0.039 54.914 54.840 0.057 0.000 0.824 164 L CB 1.375 43.474 42.059 0.066 0.000 1.202 164 L HN 0.556 nan 8.230 nan 0.000 0.433 165 S N -0.125 115.582 115.700 0.012 0.000 2.684 165 S HA 0.169 4.639 4.470 -0.000 0.000 0.268 165 S C 0.522 175.093 174.600 -0.048 0.000 1.075 165 S CA -0.389 57.817 58.200 0.010 0.000 1.184 165 S CB 0.494 63.705 63.200 0.018 0.000 1.129 165 S HN 0.443 nan 8.310 nan 0.000 0.630 166 S N 1.096 116.756 115.700 -0.067 0.000 2.601 166 S HA 0.597 5.067 4.470 -0.000 0.000 0.271 166 S C 1.208 175.715 174.600 -0.155 0.000 1.305 166 S CA 0.326 58.469 58.200 -0.095 0.000 1.022 166 S CB 0.804 63.963 63.200 -0.068 0.000 0.940 166 S HN 1.391 nan 8.310 nan 0.000 0.525 167 G N 0.474 109.161 108.800 -0.189 0.000 2.162 167 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.260 167 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.260 167 G C -0.019 174.655 174.900 -0.378 0.000 0.976 167 G CA 0.164 45.115 45.100 -0.248 0.000 0.655 167 G HN 0.661 nan 8.290 nan 0.000 0.533 168 V N 0.346 120.022 119.914 -0.397 0.000 2.472 168 V HA 0.642 4.762 4.120 -0.000 0.000 0.290 168 V C 0.062 175.841 176.094 -0.524 0.000 1.037 168 V CA -0.669 61.430 62.300 -0.335 0.000 0.908 168 V CB 1.585 33.348 31.823 -0.101 0.000 0.985 168 V HN 0.401 nan 8.190 nan 0.000 0.454 169 H N 1.205 120.252 119.070 -0.039 0.000 2.727 169 H HA 0.502 5.057 4.556 -0.000 0.000 0.330 169 H C -0.452 174.765 175.328 -0.186 0.000 0.986 169 H CA -0.388 55.532 56.048 -0.213 0.000 1.251 169 H CB 1.587 31.134 29.762 -0.359 0.000 1.493 169 H HN 0.602 nan 8.280 nan 0.000 0.515 170 T N 4.438 118.933 114.554 -0.098 0.000 2.770 170 T HA 0.281 4.631 4.350 -0.000 0.000 0.283 170 T C -0.422 174.216 174.700 -0.104 0.000 0.988 170 T CA -0.591 61.515 62.100 0.010 0.000 0.957 170 T CB 0.146 69.052 68.868 0.064 0.000 0.930 170 T HN 0.227 nan 8.240 nan 0.000 0.443 171 F N 4.002 124.017 119.950 0.108 0.000 2.385 171 F HA 0.430 4.957 4.527 -0.000 0.000 0.336 171 F C -1.737 174.107 175.800 0.074 0.000 1.100 171 F CA -2.505 55.546 58.000 0.084 0.000 1.116 171 F CB 0.358 39.405 39.000 0.079 0.000 1.166 171 F HN 0.331 nan 8.300 nan 0.000 0.511 172 P HA 0.173 nan 4.420 nan 0.000 0.269 172 P C -0.862 176.544 177.300 0.176 0.000 1.209 172 P CA -0.355 62.833 63.100 0.147 0.000 0.776 172 P CB 0.495 32.266 31.700 0.117 0.000 0.876 173 A N 2.530 125.437 122.820 0.146 0.000 2.445 173 A HA 0.426 4.746 4.320 -0.000 0.000 0.242 173 A C 0.121 177.839 177.584 0.223 0.000 1.075 173 A CA -0.200 51.948 52.037 0.185 0.000 0.777 173 A CB -0.037 19.036 19.000 0.121 0.000 1.013 173 A HN 0.494 nan 8.150 nan 0.000 0.493 174 V N 2.609 122.653 119.914 0.216 0.000 2.715 174 V HA 0.763 4.883 4.120 -0.000 0.000 0.310 174 V C -0.631 175.521 176.094 0.097 0.000 1.054 174 V CA -0.926 61.479 62.300 0.175 0.000 0.928 174 V CB 1.487 33.364 31.823 0.091 0.000 1.007 174 V HN 1.040 nan 8.190 nan 0.000 0.437 175 L N 4.222 125.418 121.223 -0.044 0.000 2.325 175 L HA 0.659 4.999 4.340 -0.000 0.000 0.279 175 L C -0.407 176.329 176.870 -0.223 0.000 1.054 175 L CA 0.303 54.893 54.840 -0.416 0.000 0.804 175 L CB 1.398 43.113 42.059 -0.572 0.000 1.200 175 L HN 0.940 nan 8.230 nan 0.000 0.436 176 Q N 3.363 123.020 119.800 -0.238 0.000 2.414 176 Q HA 0.252 4.592 4.340 -0.000 0.000 0.256 176 Q C -0.451 175.461 176.000 -0.147 0.000 0.974 176 Q CA 0.289 56.005 55.803 -0.144 0.000 0.723 176 Q CB 1.381 30.063 28.738 -0.094 0.000 1.281 176 Q HN 0.973 nan 8.270 nan 0.000 0.470 177 S N 3.777 119.398 115.700 -0.132 0.000 3.405 177 S HA -0.198 4.272 4.470 -0.000 0.000 0.373 177 S C -0.067 174.422 174.600 -0.184 0.000 0.939 177 S CA 1.262 59.383 58.200 -0.132 0.000 1.295 177 S CB -1.295 61.847 63.200 -0.098 0.000 0.919 177 S HN 0.892 nan 8.310 nan 0.000 0.535 178 D N -1.389 118.865 120.400 -0.243 0.000 3.028 178 D HA -0.179 4.461 4.640 -0.000 0.000 0.207 178 D C -0.019 176.093 176.300 -0.312 0.000 1.100 178 D CA 1.783 55.555 54.000 -0.379 0.000 0.995 178 D CB -1.427 39.123 40.800 -0.416 0.000 1.108 178 D HN 0.833 nan 8.370 nan 0.000 0.421 179 L N -0.145 120.943 121.223 -0.224 0.000 2.362 179 L HA 0.504 4.844 4.340 -0.000 0.000 0.271 179 L C -0.155 176.537 176.870 -0.295 0.000 1.002 179 L CA -1.051 53.694 54.840 -0.158 0.000 0.818 179 L CB 1.350 43.359 42.059 -0.083 0.000 1.298 179 L HN -0.235 nan 8.230 nan 0.000 0.420 180 Y N 0.503 120.633 120.300 -0.284 0.000 2.352 180 Y HA 0.532 5.082 4.550 -0.000 0.000 0.326 180 Y C 0.567 176.218 175.900 -0.415 0.000 1.166 180 Y CA -0.149 57.661 58.100 -0.484 0.000 1.182 180 Y CB 2.086 39.914 38.460 -1.053 0.000 1.216 180 Y HN 0.458 nan 8.280 nan 0.000 0.474 181 T N 4.567 119.135 114.554 0.022 0.000 2.909 181 T HA 0.727 5.077 4.350 -0.000 0.000 0.299 181 T C -1.779 173.035 174.700 0.189 0.000 1.073 181 T CA -0.646 61.524 62.100 0.116 0.000 0.999 181 T CB 0.813 69.725 68.868 0.073 0.000 1.098 181 T HN 0.680 nan 8.240 nan 0.000 0.477 182 L N 2.896 124.258 121.223 0.232 0.000 2.469 182 L HA 0.907 5.247 4.340 -0.000 0.000 0.256 182 L C -1.205 175.766 176.870 0.168 0.000 1.006 182 L CA -0.451 54.521 54.840 0.220 0.000 0.832 182 L CB 2.132 44.355 42.059 0.274 0.000 1.421 182 L HN 0.902 nan 8.230 nan 0.000 0.410 183 S N 1.060 116.881 115.700 0.201 0.000 2.607 183 S HA 0.832 5.302 4.470 -0.000 0.000 0.273 183 S C -1.142 173.681 174.600 0.371 0.000 1.148 183 S CA -0.613 57.711 58.200 0.205 0.000 0.833 183 S CB 1.781 65.042 63.200 0.101 0.000 1.130 183 S HN 0.793 nan 8.310 nan 0.000 0.470 184 S N 0.403 116.325 115.700 0.370 0.000 2.536 184 S HA 0.792 5.262 4.470 -0.000 0.000 0.271 184 S C -1.068 173.859 174.600 0.544 0.000 1.134 184 S CA -0.316 58.179 58.200 0.491 0.000 0.897 184 S CB 1.427 64.878 63.200 0.418 0.000 1.094 184 S HN 1.520 nan 8.310 nan 0.000 0.473 185 S N 2.010 117.992 115.700 0.471 0.000 2.600 185 S HA 0.888 5.358 4.470 -0.000 0.000 0.300 185 S C -0.854 173.723 174.600 -0.039 0.000 1.087 185 S CA -0.768 57.572 58.200 0.234 0.000 0.965 185 S CB 1.619 64.961 63.200 0.238 0.000 1.089 185 S HN 1.197 nan 8.310 nan 0.000 0.496 186 V N 1.003 120.672 119.914 -0.409 0.000 2.808 186 V HA 0.740 4.860 4.120 -0.000 0.000 0.308 186 V C -1.268 174.557 176.094 -0.447 0.000 1.099 186 V CA -0.097 61.826 62.300 -0.628 0.000 0.920 186 V CB 2.152 33.148 31.823 -1.379 0.000 1.014 186 V HN 1.105 nan 8.190 nan 0.000 0.425 187 T N 6.340 120.706 114.554 -0.314 0.000 2.815 187 T HA 0.686 5.036 4.350 -0.000 0.000 0.289 187 T C -0.490 174.107 174.700 -0.173 0.000 1.000 187 T CA -0.195 61.780 62.100 -0.208 0.000 0.958 187 T CB 1.163 69.959 68.868 -0.120 0.000 0.944 187 T HN 1.201 nan 8.240 nan 0.000 0.442 188 V N 0.807 120.635 119.914 -0.143 0.000 3.141 188 V HA 0.865 4.985 4.120 -0.000 0.000 0.312 188 V C 0.337 176.416 176.094 -0.025 0.000 1.157 188 V CA -1.315 60.934 62.300 -0.084 0.000 1.041 188 V CB 1.359 33.137 31.823 -0.076 0.000 1.071 188 V HN 0.845 nan 8.190 nan 0.000 0.441 189 T N -1.057 113.497 114.554 -0.000 0.000 2.926 189 T HA 0.158 4.508 4.350 -0.000 0.000 0.307 189 T C 1.268 176.000 174.700 0.054 0.000 1.059 189 T CA 0.656 62.768 62.100 0.019 0.000 1.122 189 T CB 1.020 69.897 68.868 0.015 0.000 0.972 189 T HN 1.309 nan 8.240 nan 0.000 0.545 190 S N 1.405 117.137 115.700 0.054 0.000 2.440 190 S HA -0.133 4.337 4.470 -0.000 0.000 0.238 190 S C 1.851 176.493 174.600 0.070 0.000 1.010 190 S CA 1.174 59.421 58.200 0.079 0.000 0.972 190 S CB -0.883 62.351 63.200 0.057 0.000 0.774 190 S HN 0.943 nan 8.310 nan 0.000 0.501 191 S N -1.033 114.695 115.700 0.047 0.000 2.597 191 S HA 0.196 4.666 4.470 -0.000 0.000 0.224 191 S C 1.188 175.812 174.600 0.041 0.000 0.955 191 S CA 0.162 58.381 58.200 0.032 0.000 0.933 191 S CB 0.085 63.295 63.200 0.017 0.000 0.788 191 S HN 0.402 nan 8.310 nan 0.000 0.488 192 T N 0.561 115.160 114.554 0.074 0.000 2.983 192 T HA 0.189 4.539 4.350 -0.000 0.000 0.250 192 T C -0.369 174.421 174.700 0.150 0.000 1.037 192 T CA 0.389 62.544 62.100 0.092 0.000 1.142 192 T CB -0.018 68.901 68.868 0.084 0.000 0.876 192 T HN 0.687 nan 8.240 nan 0.000 0.455 193 W N 2.809 124.097 121.300 -0.020 0.000 2.883 193 W HA 0.443 5.103 4.660 -0.000 0.000 0.335 193 W C -2.377 174.137 176.519 -0.008 0.000 1.083 193 W CA -2.160 55.177 57.345 -0.014 0.000 1.233 193 W CB 1.622 31.066 29.460 -0.027 0.000 1.412 193 W HN -0.184 nan 8.180 nan 0.000 0.490 194 P HA -0.071 nan 4.420 nan 0.000 0.249 194 P C 1.374 178.392 177.300 -0.471 0.000 1.229 194 P CA 1.081 63.431 63.100 -1.251 0.000 0.788 194 P CB 0.377 31.358 31.700 -1.197 0.000 1.072 195 S N -0.460 115.099 115.700 -0.236 0.000 2.374 195 S HA -0.151 4.319 4.470 -0.000 0.000 0.227 195 S C 1.225 175.780 174.600 -0.074 0.000 1.037 195 S CA 0.915 59.040 58.200 -0.125 0.000 1.024 195 S CB -0.445 62.715 63.200 -0.067 0.000 0.861 195 S HN 0.152 nan 8.310 nan 0.000 0.456 196 Q N 0.565 120.353 119.800 -0.020 0.000 2.166 196 Q HA 0.498 4.838 4.340 -0.000 0.000 0.226 196 Q C -0.555 175.494 176.000 0.081 0.000 0.989 196 Q CA -0.425 55.397 55.803 0.031 0.000 0.966 196 Q CB 0.710 29.486 28.738 0.063 0.000 1.173 196 Q HN 0.273 nan 8.270 nan 0.000 0.509 197 S N 0.583 116.355 115.700 0.120 0.000 2.499 197 S HA 0.447 4.916 4.470 -0.000 0.000 0.279 197 S C -0.490 174.266 174.600 0.261 0.000 1.219 197 S CA -0.511 57.797 58.200 0.180 0.000 1.062 197 S CB 0.180 63.454 63.200 0.123 0.000 0.978 197 S HN 0.279 nan 8.310 nan 0.000 0.489 198 I N 4.132 124.924 120.570 0.370 0.000 2.436 198 I HA 0.387 4.557 4.170 -0.000 0.000 0.289 198 I C -0.080 176.236 176.117 0.332 0.000 1.010 198 I CA -0.356 61.129 61.300 0.307 0.000 1.098 198 I CB 1.419 39.516 38.000 0.161 0.000 1.266 198 I HN 0.475 nan 8.210 nan 0.000 0.434 199 T N 4.387 119.146 114.554 0.342 0.000 2.881 199 T HA 0.232 4.582 4.350 -0.000 0.000 0.290 199 T C -0.582 174.195 174.700 0.129 0.000 1.000 199 T CA -0.320 61.915 62.100 0.225 0.000 0.978 199 T CB 1.960 70.904 68.868 0.126 0.000 0.997 199 T HN 0.668 nan 8.240 nan 0.000 0.443 200 c N 4.820 123.336 118.600 -0.140 0.000 2.415 200 c HA 0.477 5.047 4.570 -0.000 0.000 0.369 200 c C -0.226 173.658 174.090 -0.343 0.000 1.279 200 c CA -0.716 55.244 56.329 -0.616 0.000 1.886 200 c CB -1.086 41.058 42.510 -0.610 0.000 2.468 200 c HN 0.754 nan 8.230 nan 0.000 0.553 201 N N 5.085 123.570 118.700 -0.359 0.000 2.446 201 N HA 0.468 5.208 4.740 -0.000 0.000 0.265 201 N C -1.102 174.273 175.510 -0.225 0.000 0.975 201 N CA -0.249 52.673 53.050 -0.213 0.000 0.928 201 N CB 1.856 40.256 38.487 -0.146 0.000 1.160 201 N HN 0.441 nan 8.380 nan 0.000 0.495 202 V N 0.864 120.667 119.914 -0.186 0.000 2.540 202 V HA 0.788 4.908 4.120 -0.000 0.000 0.302 202 V C -0.271 175.742 176.094 -0.135 0.000 1.035 202 V CA -0.874 61.316 62.300 -0.184 0.000 0.873 202 V CB 1.569 33.268 31.823 -0.207 0.000 0.992 202 V HN 0.765 nan 8.190 nan 0.000 0.428 203 A N 2.966 125.712 122.820 -0.124 0.000 2.356 203 A HA 0.720 5.040 4.320 -0.000 0.000 0.310 203 A C -0.778 176.771 177.584 -0.059 0.000 1.075 203 A CA -0.474 51.513 52.037 -0.083 0.000 0.746 203 A CB 0.957 19.911 19.000 -0.075 0.000 1.221 203 A HN 0.982 nan 8.150 nan 0.000 0.443 204 H N 4.513 123.486 119.070 -0.162 0.000 2.675 204 H HA 0.265 4.821 4.556 -0.000 0.000 0.258 204 H C -2.279 172.992 175.328 -0.095 0.000 1.271 204 H CA -1.855 54.094 56.048 -0.166 0.000 1.462 204 H CB 1.561 31.206 29.762 -0.194 0.000 1.467 204 H HN 0.378 nan 8.280 nan 0.000 0.501 205 P HA -0.205 nan 4.420 nan 0.000 0.216 205 P C 1.465 178.597 177.300 -0.280 0.000 1.157 205 P CA 2.113 65.080 63.100 -0.223 0.000 0.880 205 P CB 0.183 31.780 31.700 -0.172 0.000 0.791 206 A N -0.134 122.407 122.820 -0.465 0.000 1.948 206 A HA -0.206 4.114 4.320 -0.000 0.000 0.220 206 A C 2.155 179.625 177.584 -0.190 0.000 1.177 206 A CA 2.451 54.292 52.037 -0.325 0.000 0.636 206 A CB -1.494 17.291 19.000 -0.359 0.000 0.815 206 A HN 0.386 nan 8.150 nan 0.000 0.449 207 S N -1.511 114.070 115.700 -0.199 0.000 2.577 207 S HA 0.260 4.729 4.470 -0.000 0.000 0.219 207 S C 0.487 175.094 174.600 0.012 0.000 0.962 207 S CA 0.635 58.858 58.200 0.039 0.000 0.921 207 S CB -0.477 62.880 63.200 0.263 0.000 0.789 207 S HN 0.962 nan 8.310 nan 0.000 0.497 208 S N 0.657 116.329 115.700 -0.047 0.000 3.608 208 S HA -0.129 4.341 4.470 -0.000 0.000 0.382 208 S C -0.143 174.452 174.600 -0.009 0.000 0.945 208 S CA 0.732 58.913 58.200 -0.033 0.000 1.256 208 S CB -2.413 60.774 63.200 -0.021 0.000 0.913 208 S HN 0.690 nan 8.310 nan 0.000 0.518 209 T N 1.853 116.407 114.554 -0.000 0.000 2.815 209 T HA 0.574 4.924 4.350 -0.000 0.000 0.289 209 T C -0.327 174.362 174.700 -0.020 0.000 1.000 209 T CA -0.459 61.646 62.100 0.008 0.000 0.958 209 T CB 1.608 70.505 68.868 0.048 0.000 0.944 209 T HN 0.400 nan 8.240 nan 0.000 0.442 210 Q N 2.987 122.769 119.800 -0.030 0.000 2.303 210 Q HA 0.723 5.062 4.340 -0.000 0.000 0.267 210 Q C -1.669 174.304 176.000 -0.045 0.000 1.011 210 Q CA -0.462 55.316 55.803 -0.042 0.000 0.740 210 Q CB 1.514 30.231 28.738 -0.035 0.000 1.250 210 Q HN 0.507 nan 8.270 nan 0.000 0.458 211 V N 3.158 123.034 119.914 -0.064 0.000 3.087 211 V HA 0.649 4.769 4.120 -0.000 0.000 0.306 211 V C -1.783 174.265 176.094 -0.077 0.000 1.187 211 V CA -0.561 61.702 62.300 -0.063 0.000 0.999 211 V CB 2.742 34.525 31.823 -0.067 0.000 1.049 211 V HN 0.857 nan 8.190 nan 0.000 0.431 212 D N 2.961 123.327 120.400 -0.056 0.000 2.780 212 D HA 0.672 5.312 4.640 -0.000 0.000 0.242 212 D C -1.210 175.070 176.300 -0.033 0.000 1.135 212 D CA -0.421 53.546 54.000 -0.055 0.000 0.859 212 D CB 2.199 42.982 40.800 -0.029 0.000 1.530 212 D HN 0.374 nan 8.370 nan 0.000 0.493 213 K N 0.818 121.196 120.400 -0.037 0.000 2.471 213 K HA 0.340 4.660 4.320 -0.000 0.000 0.252 213 K C -0.796 175.836 176.600 0.053 0.000 0.938 213 K CA -0.765 55.528 56.287 0.010 0.000 0.796 213 K CB 2.189 34.691 32.500 0.004 0.000 1.161 213 K HN 0.159 nan 8.250 nan 0.000 0.425 214 K N 4.230 124.688 120.400 0.097 0.000 2.172 214 K HA 0.297 4.617 4.320 -0.000 0.000 0.276 214 K C -0.305 176.417 176.600 0.203 0.000 1.013 214 K CA -0.628 55.752 56.287 0.156 0.000 0.913 214 K CB 0.599 33.182 32.500 0.138 0.000 1.055 214 K HN 0.420 nan 8.250 nan 0.000 0.461 215 I N 5.749 126.486 120.570 0.278 0.000 2.494 215 I HA 0.020 4.190 4.170 -0.000 0.000 0.289 215 I C -0.038 176.361 176.117 0.469 0.000 1.106 215 I CA -0.266 61.224 61.300 0.318 0.000 1.369 215 I CB -0.091 38.001 38.000 0.154 0.000 1.410 215 I HN 0.296 nan 8.210 nan 0.000 0.523 216 V N 6.515 126.633 119.914 0.340 0.000 2.398 216 V HA 0.479 4.599 4.120 -0.000 0.000 0.286 216 V C -2.187 174.084 176.094 0.295 0.000 1.026 216 V CA -2.246 60.215 62.300 0.270 0.000 0.868 216 V CB 0.987 32.901 31.823 0.151 0.000 0.982 216 V HN 0.515 nan 8.190 nan 0.000 0.443 217 P HA 0.094 nan 4.420 nan 0.000 0.264 217 P C 0.022 177.408 177.300 0.143 0.000 1.173 217 P CA 0.264 63.473 63.100 0.183 0.000 0.761 217 P CB 0.693 32.370 31.700 -0.039 0.000 0.794 218 R N 3.360 123.950 120.500 0.150 0.000 2.465 218 R HA 0.681 5.021 4.340 -0.000 0.000 0.198 218 R C -0.680 175.659 176.300 0.065 0.000 1.188 218 R CA 0.114 56.275 56.100 0.101 0.000 1.080 218 R CB -0.158 30.201 30.300 0.099 0.000 1.862 218 R HN 0.514 nan 8.270 nan 0.000 0.517 219 A N -0.595 122.256 122.820 0.052 0.000 2.348 219 A HA 0.136 4.456 4.320 -0.000 0.000 0.653 219 A C 0.105 177.705 177.584 0.027 0.000 0.215 219 A CA 0.119 52.177 52.037 0.035 0.000 0.165 219 A CB -1.946 17.074 19.000 0.033 0.000 3.786 219 A HN 1.051 nan 8.150 nan 0.000 0.522 220 A N 0.000 122.833 122.820 0.021 0.000 2.254 220 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 220 A CA 0.000 52.046 52.037 0.016 0.000 0.836 220 A CB 0.000 19.007 19.000 0.012 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486