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 1fvd_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIK DTYIHWVRQA PGKGLEWVAR DATA SEQUENCE IYPTNGYTRY ADSVKGRFTI SADTSKNTLY LQMNSLRAED TAVYYcSRWG DATA SEQUENCE GDGFYAMDVW GQGTLVTVSS ASTKGPSVFP LAPSSKSTSG GTAALGcLVK DATA SEQUENCE DYFPEPVTVS WNSGALTSGV HTFPAVLQSS GLYSLSSVVT VPSSSLGTQT DATA SEQUENCE YIcNVNHKPS NTKVDKKVEP KSC 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 0.000 176.642 176.600 0.070 0.000 1.382 1 E CA 0.000 56.426 56.400 0.043 0.000 0.976 1 E CB 0.000 29.720 29.700 0.034 0.000 0.812 2 V N 3.695 123.651 119.914 0.070 0.000 2.387 2 V HA 0.173 4.293 4.120 -0.000 0.000 0.260 2 V C -0.042 176.113 176.094 0.102 0.000 1.054 2 V CA 0.410 62.779 62.300 0.115 0.000 0.967 2 V CB 0.167 32.010 31.823 0.034 0.000 1.036 2 V HN 0.529 nan 8.190 nan 0.000 0.481 3 Q N 4.798 124.692 119.800 0.156 0.000 2.456 3 Q HA 0.865 5.205 4.340 -0.000 0.000 0.284 3 Q C -1.715 174.394 176.000 0.183 0.000 1.061 3 Q CA -1.032 54.854 55.803 0.139 0.000 0.799 3 Q CB 2.558 31.353 28.738 0.095 0.000 1.445 3 Q HN 0.394 nan 8.270 nan 0.000 0.411 4 L N 1.084 122.397 121.223 0.151 0.000 2.408 4 L HA 0.768 5.107 4.340 -0.000 0.000 0.268 4 L C -1.637 175.285 176.870 0.086 0.000 0.986 4 L CA -0.694 54.221 54.840 0.125 0.000 0.820 4 L CB 2.634 44.770 42.059 0.129 0.000 1.303 4 L HN 0.733 nan 8.230 nan 0.000 0.411 5 V N 3.283 123.233 119.914 0.060 0.000 2.638 5 V HA 0.602 4.722 4.120 -0.000 0.000 0.306 5 V C -0.781 175.358 176.094 0.076 0.000 1.052 5 V CA -0.668 61.674 62.300 0.069 0.000 0.885 5 V CB 1.975 33.831 31.823 0.056 0.000 0.999 5 V HN 0.760 nan 8.190 nan 0.000 0.424 6 E N 2.273 122.541 120.200 0.113 0.000 2.249 6 E HA 0.891 5.241 4.350 -0.000 0.000 0.263 6 E C -0.505 176.177 176.600 0.136 0.000 0.950 6 E CA -0.607 55.901 56.400 0.179 0.000 0.827 6 E CB 2.031 31.896 29.700 0.276 0.000 1.220 6 E HN 0.826 nan 8.360 nan 0.000 0.411 7 S N -1.200 114.579 115.700 0.132 0.000 2.587 7 S HA 0.717 5.187 4.470 -0.000 0.000 0.269 7 S C 0.436 175.067 174.600 0.052 0.000 1.154 7 S CA -0.420 57.827 58.200 0.078 0.000 0.824 7 S CB 1.406 64.643 63.200 0.060 0.000 1.118 7 S HN 1.097 nan 8.310 nan 0.000 0.462 8 G N -0.429 108.381 108.800 0.016 0.000 2.229 8 G HA2 0.124 4.084 3.960 -0.000 0.000 0.189 8 G HA3 0.124 4.084 3.960 -0.000 0.000 0.189 8 G C 0.597 175.464 174.900 -0.056 0.000 1.000 8 G CA 0.100 45.186 45.100 -0.022 0.000 0.663 8 G HN 1.537 nan 8.290 nan 0.000 0.493 9 G N -0.358 108.419 108.800 -0.038 0.000 2.562 9 G HA2 0.810 4.770 3.960 -0.000 0.000 0.275 9 G HA3 0.810 4.770 3.960 -0.000 0.000 0.275 9 G C 0.493 175.372 174.900 -0.034 0.000 1.196 9 G CA 0.612 45.682 45.100 -0.051 0.000 0.908 9 G HN 1.635 nan 8.290 nan 0.000 0.524 10 G N -1.538 107.245 108.800 -0.027 0.000 2.323 10 G HA2 0.337 4.297 3.960 -0.000 0.000 0.291 10 G HA3 0.337 4.297 3.960 -0.000 0.000 0.291 10 G C -1.275 173.622 174.900 -0.005 0.000 1.278 10 G CA -1.000 44.088 45.100 -0.019 0.000 0.860 10 G HN 0.719 nan 8.290 nan 0.000 0.504 11 L N 0.800 122.023 121.223 0.000 0.000 2.410 11 L HA 0.550 4.890 4.340 -0.000 0.000 0.273 11 L C -0.164 176.725 176.870 0.033 0.000 1.152 11 L CA -0.361 54.500 54.840 0.036 0.000 0.855 11 L CB 0.849 42.938 42.059 0.050 0.000 1.129 11 L HN 0.441 nan 8.230 nan 0.000 0.463 12 V N 2.581 122.523 119.914 0.046 0.000 2.925 12 V HA 0.361 4.481 4.120 -0.000 0.000 0.311 12 V C -0.439 175.681 176.094 0.044 0.000 1.104 12 V CA -1.178 61.136 62.300 0.023 0.000 0.954 12 V CB 1.745 33.562 31.823 -0.010 0.000 1.022 12 V HN 0.584 nan 8.190 nan 0.000 0.427 13 Q N 3.368 123.186 119.800 0.030 0.000 2.373 13 Q HA 0.303 4.643 4.340 -0.000 0.000 0.255 13 Q C -2.370 173.647 176.000 0.028 0.000 0.980 13 Q CA -1.581 54.242 55.803 0.033 0.000 0.882 13 Q CB 1.302 30.052 28.738 0.020 0.000 1.249 13 Q HN 0.520 nan 8.270 nan 0.000 0.438 14 P HA -0.093 nan 4.420 nan 0.000 0.265 14 P C 0.547 177.858 177.300 0.018 0.000 1.187 14 P CA 1.037 64.155 63.100 0.030 0.000 0.766 14 P CB 0.458 32.176 31.700 0.030 0.000 0.820 15 G N 1.360 110.171 108.800 0.018 0.000 2.217 15 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.246 15 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.246 15 G C 0.581 175.480 174.900 -0.001 0.000 0.990 15 G CA 0.087 45.193 45.100 0.010 0.000 0.627 15 G HN 0.897 nan 8.290 nan 0.000 0.522 16 G N -0.408 108.389 108.800 -0.006 0.000 2.516 16 G HA2 0.590 4.550 3.960 -0.000 0.000 0.276 16 G HA3 0.590 4.550 3.960 -0.000 0.000 0.276 16 G C 0.003 174.875 174.900 -0.046 0.000 1.390 16 G CA 0.797 45.883 45.100 -0.024 0.000 1.050 16 G HN 1.135 nan 8.290 nan 0.000 0.519 17 S N -1.264 114.394 115.700 -0.070 0.000 2.546 17 S HA 0.691 5.161 4.470 -0.000 0.000 0.274 17 S C -1.183 173.337 174.600 -0.132 0.000 1.121 17 S CA -0.520 57.613 58.200 -0.112 0.000 0.887 17 S CB 1.817 64.959 63.200 -0.097 0.000 1.094 17 S HN 0.503 nan 8.310 nan 0.000 0.474 18 L N 1.830 122.936 121.223 -0.195 0.000 2.505 18 L HA 0.577 4.917 4.340 -0.000 0.000 0.259 18 L C -1.290 175.426 176.870 -0.256 0.000 0.952 18 L CA -0.426 54.291 54.840 -0.206 0.000 0.840 18 L CB 2.285 44.203 42.059 -0.234 0.000 1.358 18 L HN 0.694 nan 8.230 nan 0.000 0.409 19 R N 3.351 123.727 120.500 -0.206 0.000 2.480 19 R HA 0.663 5.003 4.340 -0.000 0.000 0.306 19 R C -1.794 174.401 176.300 -0.176 0.000 0.958 19 R CA -0.611 55.367 56.100 -0.203 0.000 0.861 19 R CB 1.746 31.966 30.300 -0.132 0.000 1.171 19 R HN 0.471 nan 8.270 nan 0.000 0.445 20 L N 1.634 122.702 121.223 -0.257 0.000 2.344 20 L HA 0.497 4.837 4.340 -0.000 0.000 0.272 20 L C -0.006 176.839 176.870 -0.042 0.000 1.035 20 L CA -0.224 54.497 54.840 -0.198 0.000 0.807 20 L CB 2.085 43.900 42.059 -0.406 0.000 1.237 20 L HN 0.576 nan 8.230 nan 0.000 0.442 21 S N -0.424 115.335 115.700 0.098 0.000 2.648 21 S HA 0.662 5.132 4.470 -0.000 0.000 0.305 21 S C -1.366 173.382 174.600 0.245 0.000 1.094 21 S CA -0.568 57.705 58.200 0.122 0.000 0.983 21 S CB 1.819 65.086 63.200 0.111 0.000 1.101 21 S HN 0.692 nan 8.310 nan 0.000 0.514 22 c N 2.585 121.261 118.600 0.125 0.000 2.620 22 c HA 0.777 5.347 4.570 -0.000 0.000 0.356 22 c C -0.499 173.560 174.090 -0.053 0.000 1.082 22 c CA -0.400 55.980 56.329 0.085 0.000 1.293 22 c CB -0.775 41.762 42.510 0.045 0.000 1.836 22 c HN 0.935 nan 8.230 nan 0.000 0.453 23 A N 4.669 127.467 122.820 -0.037 0.000 2.271 23 A HA 0.831 5.151 4.320 -0.000 0.000 0.317 23 A C 0.160 177.702 177.584 -0.069 0.000 1.245 23 A CA 0.074 52.071 52.037 -0.067 0.000 0.857 23 A CB 0.793 19.773 19.000 -0.033 0.000 1.175 23 A HN 1.827 nan 8.150 nan 0.000 0.512 24 A N 2.478 125.207 122.820 -0.153 0.000 2.301 24 A HA 0.685 5.005 4.320 -0.000 0.000 0.298 24 A C 0.289 177.748 177.584 -0.208 0.000 1.185 24 A CA -0.236 51.660 52.037 -0.235 0.000 0.830 24 A CB 0.327 18.936 19.000 -0.652 0.000 1.112 24 A HN 0.824 nan 8.150 nan 0.000 0.508 25 S N 0.344 116.004 115.700 -0.067 0.000 2.513 25 S HA 0.684 5.154 4.470 -0.000 0.000 0.299 25 S C 0.892 175.550 174.600 0.098 0.000 1.087 25 S CA 0.232 58.422 58.200 -0.016 0.000 1.012 25 S CB 1.624 64.841 63.200 0.027 0.000 1.044 25 S HN 2.192 nan 8.310 nan 0.000 0.485 26 G N 1.378 110.216 108.800 0.064 0.000 2.176 26 G HA2 -0.207 3.752 3.960 -0.000 0.000 0.253 26 G HA3 -0.207 3.752 3.960 -0.000 0.000 0.253 26 G C -0.199 174.835 174.900 0.223 0.000 0.979 26 G CA 0.662 45.839 45.100 0.128 0.000 0.641 26 G HN 1.176 nan 8.290 nan 0.000 0.530 27 F N -0.079 119.870 119.950 -0.001 0.000 2.668 27 F HA 0.709 5.236 4.527 -0.000 0.000 0.309 27 F C -0.847 174.951 175.800 -0.004 0.000 1.117 27 F CA -1.671 56.330 58.000 0.001 0.000 0.951 27 F CB 0.703 39.707 39.000 0.007 0.000 1.323 27 F HN 0.161 nan 8.300 nan 0.000 0.451 28 N N 2.678 121.327 118.700 -0.084 0.000 2.362 28 N HA 0.310 5.050 4.740 -0.000 0.000 0.298 28 N C 0.281 175.682 175.510 -0.180 0.000 1.048 28 N CA -0.632 52.268 53.050 -0.251 0.000 0.858 28 N CB 2.598 41.007 38.487 -0.131 0.000 1.218 28 N HN 0.965 nan 8.380 nan 0.000 0.488 29 I N 0.810 121.196 120.570 -0.307 0.000 3.055 29 I HA -0.272 3.898 4.170 -0.000 0.000 0.277 29 I C 1.525 177.590 176.117 -0.086 0.000 1.306 29 I CA 0.890 62.102 61.300 -0.145 0.000 1.426 29 I CB 0.011 37.881 38.000 -0.217 0.000 1.081 29 I HN 0.450 nan 8.210 nan 0.000 0.502 30 K N 0.881 121.219 120.400 -0.104 0.000 2.007 30 K HA -0.148 4.172 4.320 -0.000 0.000 0.206 30 K C 1.300 177.764 176.600 -0.228 0.000 1.047 30 K CA 1.674 57.854 56.287 -0.179 0.000 0.937 30 K CB -1.002 31.411 32.500 -0.146 0.000 0.718 30 K HN 0.467 nan 8.250 nan 0.000 0.438 31 D N 1.122 121.487 120.400 -0.058 0.000 2.378 31 D HA -0.064 4.576 4.640 -0.000 0.000 0.227 31 D C 0.258 176.667 176.300 0.182 0.000 1.012 31 D CA 0.264 54.289 54.000 0.042 0.000 0.905 31 D CB -0.259 40.593 40.800 0.086 0.000 0.895 31 D HN 0.218 nan 8.370 nan 0.000 0.532 32 T N -3.483 111.183 114.554 0.187 0.000 2.893 32 T HA 0.474 4.824 4.350 -0.000 0.000 0.291 32 T C -0.494 174.416 174.700 0.349 0.000 1.028 32 T CA -1.039 61.261 62.100 0.333 0.000 0.995 32 T CB 1.099 70.186 68.868 0.364 0.000 1.051 32 T HN -0.052 nan 8.240 nan 0.000 0.470 33 Y N 1.453 122.034 120.300 0.470 0.000 2.379 33 Y HA 0.519 5.069 4.550 -0.000 0.000 0.337 33 Y C 0.697 176.724 175.900 0.211 0.000 1.238 33 Y CA -0.795 57.503 58.100 0.330 0.000 1.405 33 Y CB 0.560 39.168 38.460 0.247 0.000 1.310 33 Y HN 0.450 nan 8.280 nan 0.000 0.569 34 I N 2.215 122.898 120.570 0.188 0.000 2.582 34 I HA 0.269 4.439 4.170 -0.000 0.000 0.292 34 I C -0.839 175.228 176.117 -0.084 0.000 1.066 34 I CA -0.864 60.485 61.300 0.083 0.000 1.053 34 I CB 1.702 39.717 38.000 0.026 0.000 1.241 34 I HN 0.668 nan 8.210 nan 0.000 0.421 35 H N 3.454 122.439 119.070 -0.141 0.000 2.679 35 H HA 0.499 5.055 4.556 -0.000 0.000 0.367 35 H C -1.378 173.755 175.328 -0.326 0.000 1.162 35 H CA -0.264 55.699 56.048 -0.141 0.000 1.181 35 H CB 1.783 31.503 29.762 -0.070 0.000 1.693 35 H HN 0.435 nan 8.280 nan 0.000 0.538 36 W N 1.537 122.830 121.300 -0.012 0.000 2.606 36 W HA 0.630 5.290 4.660 -0.000 0.000 0.332 36 W C -1.013 175.525 176.519 0.031 0.000 1.052 36 W CA -0.523 56.842 57.345 0.034 0.000 1.223 36 W CB 1.622 31.117 29.460 0.057 0.000 1.383 36 W HN 0.230 nan 8.180 nan 0.000 0.524 37 V N 4.229 124.335 119.914 0.318 0.000 2.668 37 V HA 0.532 4.652 4.120 -0.000 0.000 0.304 37 V C -0.328 175.976 176.094 0.351 0.000 1.071 37 V CA -1.303 61.192 62.300 0.324 0.000 0.894 37 V CB 1.665 33.694 31.823 0.343 0.000 1.008 37 V HN 0.599 nan 8.190 nan 0.000 0.425 38 R N 3.257 123.855 120.500 0.163 0.000 2.873 38 R HA 0.846 5.186 4.340 -0.000 0.000 0.264 38 R C -0.874 175.460 176.300 0.057 0.000 1.026 38 R CA -0.970 55.071 56.100 -0.099 0.000 1.002 38 R CB 2.151 32.083 30.300 -0.613 0.000 1.174 38 R HN 0.638 nan 8.270 nan 0.000 0.488 39 Q N 1.353 121.157 119.800 0.007 0.000 2.294 39 Q HA 0.439 4.778 4.340 -0.000 0.000 0.264 39 Q C -1.232 174.780 176.000 0.021 0.000 0.992 39 Q CA -0.573 55.276 55.803 0.077 0.000 0.747 39 Q CB 2.094 30.955 28.738 0.204 0.000 1.262 39 Q HN 0.841 nan 8.270 nan 0.000 0.452 40 A N 5.135 127.973 122.820 0.029 0.000 2.507 40 A HA 0.319 4.639 4.320 -0.000 0.000 0.235 40 A C -2.063 175.558 177.584 0.061 0.000 1.070 40 A CA -0.846 51.217 52.037 0.044 0.000 0.768 40 A CB -0.365 18.669 19.000 0.056 0.000 1.011 40 A HN 0.673 nan 8.150 nan 0.000 0.502 41 P HA 0.002 nan 4.420 nan 0.000 0.251 41 P C 0.918 178.263 177.300 0.076 0.000 1.154 41 P CA 1.812 64.961 63.100 0.083 0.000 0.805 41 P CB -0.202 31.564 31.700 0.109 0.000 0.759 42 G N 2.681 111.522 108.800 0.068 0.000 2.184 42 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.264 42 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.264 42 G C 0.296 175.227 174.900 0.053 0.000 0.975 42 G CA 0.336 45.471 45.100 0.059 0.000 0.642 42 G HN 0.533 nan 8.290 nan 0.000 0.536 43 K N -0.187 120.247 120.400 0.056 0.000 2.502 43 K HA 0.640 4.960 4.320 -0.000 0.000 0.252 43 K C 1.028 177.660 176.600 0.054 0.000 1.043 43 K CA -0.296 56.023 56.287 0.052 0.000 0.999 43 K CB 0.829 33.362 32.500 0.055 0.000 1.343 43 K HN 0.244 nan 8.250 nan 0.000 0.513 44 G N 0.057 108.890 108.800 0.055 0.000 2.552 44 G HA2 0.453 4.413 3.960 -0.000 0.000 0.318 44 G HA3 0.453 4.413 3.960 -0.000 0.000 0.318 44 G C -0.617 174.331 174.900 0.080 0.000 1.240 44 G CA -0.893 44.240 45.100 0.056 0.000 1.002 44 G HN 0.326 nan 8.290 nan 0.000 0.493 45 L N -0.003 121.275 121.223 0.091 0.000 2.456 45 L HA 0.343 4.683 4.340 -0.000 0.000 0.272 45 L C 0.485 177.450 176.870 0.159 0.000 1.189 45 L CA 0.189 55.115 54.840 0.143 0.000 0.846 45 L CB 0.848 42.996 42.059 0.149 0.000 1.111 45 L HN 0.578 nan 8.230 nan 0.000 0.475 46 E N 2.107 122.422 120.200 0.193 0.000 2.263 46 E HA 0.157 4.507 4.350 -0.000 0.000 0.268 46 E C -1.720 175.051 176.600 0.285 0.000 0.884 46 E CA -0.811 55.713 56.400 0.205 0.000 0.766 46 E CB 1.311 31.097 29.700 0.144 0.000 1.196 46 E HN 0.484 nan 8.360 nan 0.000 0.416 47 W N 6.107 127.473 121.300 0.111 0.000 2.311 47 W HA 0.280 4.940 4.660 -0.000 0.000 0.310 47 W C -0.348 176.254 176.519 0.139 0.000 1.274 47 W CA -0.211 57.208 57.345 0.123 0.000 1.215 47 W CB 1.038 30.546 29.460 0.079 0.000 1.227 47 W HN 0.404 nan 8.180 nan 0.000 0.523 48 V N 5.159 124.842 119.914 -0.386 0.000 2.403 48 V HA 0.394 4.514 4.120 -0.000 0.000 0.239 48 V C 0.911 176.505 176.094 -0.832 0.000 1.041 48 V CA 1.167 63.253 62.300 -0.357 0.000 1.051 48 V CB -0.867 31.003 31.823 0.079 0.000 0.704 48 V HN 0.697 nan 8.190 nan 0.000 0.472 49 A N -0.267 121.961 122.820 -0.985 0.000 2.599 49 A HA 0.855 5.175 4.320 -0.000 0.000 0.290 49 A C -0.846 176.435 177.584 -0.506 0.000 1.101 49 A CA -0.636 50.902 52.037 -0.831 0.000 0.674 49 A CB 1.917 20.719 19.000 -0.329 0.000 1.277 49 A HN 0.261 nan 8.150 nan 0.000 0.419 50 R N 0.133 120.444 120.500 -0.315 0.000 2.668 50 R HA 0.807 5.147 4.340 -0.000 0.000 0.272 50 R C -2.142 174.099 176.300 -0.097 0.000 1.019 50 R CA -0.479 55.486 56.100 -0.226 0.000 0.894 50 R CB 1.583 31.759 30.300 -0.206 0.000 1.228 50 R HN 0.897 nan 8.270 nan 0.000 0.460 51 I N 2.662 123.231 120.570 -0.000 0.000 2.769 51 I HA 0.379 4.549 4.170 -0.000 0.000 0.298 51 I C -1.782 174.431 176.117 0.158 0.000 1.128 51 I CA -0.993 60.361 61.300 0.091 0.000 1.031 51 I CB 2.059 40.100 38.000 0.069 0.000 1.235 51 I HN 0.745 nan 8.210 nan 0.000 0.423 52 Y N 9.034 129.296 120.300 -0.064 0.000 2.593 52 Y HA 0.488 5.038 4.550 -0.000 0.000 0.331 52 Y C -2.214 173.575 175.900 -0.185 0.000 0.986 52 Y CA -2.768 55.158 58.100 -0.290 0.000 1.262 52 Y CB 0.845 39.060 38.460 -0.409 0.000 1.098 52 Y HN 0.396 nan 8.280 nan 0.000 0.506 53 P HA -0.175 nan 4.420 nan 0.000 0.216 53 P C 1.452 178.557 177.300 -0.325 0.000 1.150 53 P CA 2.253 65.212 63.100 -0.236 0.000 0.843 53 P CB 0.428 32.018 31.700 -0.184 0.000 0.787 54 T N 0.432 114.640 114.554 -0.577 0.000 2.520 54 T HA -0.179 4.171 4.350 -0.000 0.000 0.258 54 T C 1.289 175.771 174.700 -0.364 0.000 1.125 54 T CA 2.112 63.918 62.100 -0.490 0.000 1.206 54 T CB -1.323 67.131 68.868 -0.690 0.000 0.864 54 T HN 0.302 nan 8.240 nan 0.000 0.400 55 N N 1.051 119.507 118.700 -0.407 0.000 2.370 55 N HA 0.241 4.981 4.740 -0.000 0.000 0.198 55 N C 1.144 176.477 175.510 -0.294 0.000 1.156 55 N CA 0.690 53.508 53.050 -0.386 0.000 0.839 55 N CB -0.636 37.443 38.487 -0.680 0.000 0.989 55 N HN 0.571 nan 8.380 nan 0.000 0.468 56 G N -0.750 107.956 108.800 -0.156 0.000 2.212 56 G HA2 -0.331 3.629 3.960 -0.000 0.000 0.267 56 G HA3 -0.331 3.629 3.960 -0.000 0.000 0.267 56 G C -0.669 174.339 174.900 0.180 0.000 1.002 56 G CA 0.386 45.492 45.100 0.011 0.000 0.729 56 G HN 0.387 nan 8.290 nan 0.000 0.517 57 Y N 1.461 121.835 120.300 0.123 0.000 2.377 57 Y HA 0.489 5.039 4.550 -0.000 0.000 0.330 57 Y C 1.378 177.352 175.900 0.122 0.000 1.108 57 Y CA -0.651 57.529 58.100 0.133 0.000 1.308 57 Y CB 0.611 39.167 38.460 0.161 0.000 1.216 57 Y HN 0.304 nan 8.280 nan 0.000 0.518 58 T N 1.720 116.431 114.554 0.262 0.000 2.950 58 T HA 0.923 5.273 4.350 -0.000 0.000 0.288 58 T C -0.559 174.150 174.700 0.015 0.000 1.035 58 T CA -1.185 60.959 62.100 0.072 0.000 1.028 58 T CB 2.309 71.178 68.868 0.002 0.000 1.109 58 T HN 0.442 nan 8.240 nan 0.000 0.514 59 R N 0.034 120.439 120.500 -0.159 0.000 2.584 59 R HA 0.625 4.965 4.340 -0.000 0.000 0.276 59 R C -1.772 174.350 176.300 -0.295 0.000 1.046 59 R CA -0.587 55.499 56.100 -0.022 0.000 0.906 59 R CB 1.441 31.853 30.300 0.187 0.000 1.215 59 R HN 0.745 nan 8.270 nan 0.000 0.449 60 Y N -0.052 120.324 120.300 0.127 0.000 2.630 60 Y HA 0.801 5.351 4.550 -0.000 0.000 0.337 60 Y C 0.139 176.104 175.900 0.109 0.000 1.051 60 Y CA -1.269 56.813 58.100 -0.031 0.000 1.121 60 Y CB 1.895 40.331 38.460 -0.040 0.000 1.299 60 Y HN 0.659 nan 8.280 nan 0.000 0.498 61 A N 0.383 123.302 122.820 0.165 0.000 2.301 61 A HA 0.285 4.605 4.320 -0.000 0.000 0.312 61 A C 0.451 178.097 177.584 0.104 0.000 1.182 61 A CA -0.535 51.626 52.037 0.206 0.000 0.826 61 A CB 0.227 19.291 19.000 0.106 0.000 1.134 61 A HN 0.903 nan 8.150 nan 0.000 0.501 62 D N 1.494 121.955 120.400 0.101 0.000 2.311 62 D HA -0.128 4.512 4.640 -0.000 0.000 0.212 62 D C 1.653 177.941 176.300 -0.019 0.000 0.972 62 D CA 1.916 55.941 54.000 0.041 0.000 0.887 62 D CB 0.148 40.979 40.800 0.051 0.000 0.915 62 D HN 0.644 nan 8.370 nan 0.000 0.497 63 S N -0.909 114.765 115.700 -0.043 0.000 2.575 63 S HA 0.104 4.573 4.470 -0.000 0.000 0.215 63 S C 1.515 175.980 174.600 -0.225 0.000 0.966 63 S CA -0.242 57.904 58.200 -0.090 0.000 0.911 63 S CB 1.015 64.183 63.200 -0.054 0.000 0.780 63 S HN 0.029 nan 8.310 nan 0.000 0.514 64 V N 0.019 119.749 119.914 -0.307 0.000 3.408 64 V HA 0.309 4.429 4.120 -0.000 0.000 0.263 64 V C 0.604 176.417 176.094 -0.468 0.000 1.503 64 V CA -0.195 61.700 62.300 -0.675 0.000 1.046 64 V CB 0.411 31.782 31.823 -0.752 0.000 0.851 64 V HN 0.330 nan 8.190 nan 0.000 0.435 65 K N 0.489 120.722 120.400 -0.279 0.000 2.485 65 K HA 0.284 4.604 4.320 -0.000 0.000 0.277 65 K C 1.348 177.773 176.600 -0.292 0.000 0.990 65 K CA 1.289 57.372 56.287 -0.340 0.000 0.994 65 K CB 0.441 32.871 32.500 -0.117 0.000 0.906 65 K HN 0.389 nan 8.250 nan 0.000 0.488 66 G N 3.662 112.263 108.800 -0.331 0.000 2.498 66 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.229 66 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.229 66 G C 1.062 175.895 174.900 -0.112 0.000 1.156 66 G CA 0.448 45.440 45.100 -0.180 0.000 0.680 66 G HN 0.707 nan 8.290 nan 0.000 0.512 67 R N -0.654 119.799 120.500 -0.080 0.000 2.127 67 R HA 0.313 4.653 4.340 -0.000 0.000 0.217 67 R C 0.328 176.816 176.300 0.313 0.000 1.074 67 R CA 0.774 56.927 56.100 0.089 0.000 0.991 67 R CB 0.074 30.450 30.300 0.126 0.000 0.895 67 R HN 0.337 nan 8.270 nan 0.000 0.450 68 F N -0.060 119.775 119.950 -0.192 0.000 2.538 68 F HA 0.396 4.922 4.527 -0.000 0.000 0.325 68 F C 0.106 175.828 175.800 -0.129 0.000 1.066 68 F CA -1.365 56.556 58.000 -0.132 0.000 0.946 68 F CB 2.017 40.992 39.000 -0.041 0.000 1.199 68 F HN -0.358 nan 8.300 nan 0.000 0.473 69 T N 3.699 118.357 114.554 0.172 0.000 2.890 69 T HA 0.458 4.808 4.350 -0.000 0.000 0.295 69 T C -0.678 174.148 174.700 0.209 0.000 0.993 69 T CA -0.347 61.880 62.100 0.212 0.000 0.979 69 T CB 1.189 70.107 68.868 0.083 0.000 0.967 69 T HN 0.507 nan 8.240 nan 0.000 0.441 70 I N 3.862 124.611 120.570 0.298 0.000 2.385 70 I HA 0.668 4.838 4.170 -0.000 0.000 0.294 70 I C 0.018 176.232 176.117 0.161 0.000 0.988 70 I CA -0.000 61.392 61.300 0.154 0.000 1.265 70 I CB 0.787 38.854 38.000 0.112 0.000 1.388 70 I HN 0.781 nan 8.210 nan 0.000 0.480 71 S N 5.770 121.571 115.700 0.168 0.000 2.720 71 S HA 0.952 5.422 4.470 -0.000 0.000 0.287 71 S C -0.966 173.748 174.600 0.190 0.000 1.168 71 S CA -0.753 57.549 58.200 0.170 0.000 0.832 71 S CB 1.877 65.177 63.200 0.165 0.000 1.166 71 S HN 0.919 nan 8.310 nan 0.000 0.493 72 A N 0.373 123.289 122.820 0.159 0.000 2.488 72 A HA 0.707 5.027 4.320 -0.000 0.000 0.298 72 A C -1.952 175.703 177.584 0.119 0.000 1.044 72 A CA -0.469 51.627 52.037 0.097 0.000 0.693 72 A CB 1.674 20.684 19.000 0.016 0.000 1.272 72 A HN 0.740 nan 8.150 nan 0.000 0.402 73 D N 2.266 122.747 120.400 0.134 0.000 2.461 73 D HA 0.341 4.981 4.640 -0.000 0.000 0.240 73 D C 1.414 177.729 176.300 0.024 0.000 1.094 73 D CA 0.480 54.547 54.000 0.113 0.000 0.868 73 D CB 1.415 42.344 40.800 0.216 0.000 1.062 73 D HN 0.561 nan 8.370 nan 0.000 0.530 74 T N -0.315 114.230 114.554 -0.015 0.000 2.962 74 T HA -0.150 4.200 4.350 -0.000 0.000 0.270 74 T C 1.701 176.373 174.700 -0.048 0.000 1.088 74 T CA 1.377 63.445 62.100 -0.053 0.000 1.127 74 T CB -0.066 68.759 68.868 -0.071 0.000 0.883 74 T HN 0.228 nan 8.240 nan 0.000 0.493 75 S N 1.374 117.059 115.700 -0.023 0.000 2.436 75 S HA 0.099 4.569 4.470 -0.000 0.000 0.228 75 S C 1.869 176.458 174.600 -0.019 0.000 1.014 75 S CA -0.014 58.172 58.200 -0.023 0.000 0.950 75 S CB -0.310 62.883 63.200 -0.012 0.000 0.784 75 S HN 0.579 nan 8.310 nan 0.000 0.504 76 K N 0.836 121.235 120.400 -0.003 0.000 2.393 76 K HA 0.204 4.524 4.320 -0.000 0.000 0.193 76 K C 0.179 176.750 176.600 -0.048 0.000 1.026 76 K CA 0.235 56.520 56.287 -0.003 0.000 1.064 76 K CB -0.177 32.354 32.500 0.051 0.000 0.833 76 K HN 0.322 nan 8.250 nan 0.000 0.521 77 N N 1.170 119.822 118.700 -0.080 0.000 2.776 77 N HA -0.121 4.619 4.740 -0.000 0.000 0.250 77 N C -1.336 174.075 175.510 -0.165 0.000 1.112 77 N CA 1.111 54.075 53.050 -0.144 0.000 0.733 77 N CB -1.138 37.250 38.487 -0.165 0.000 1.097 77 N HN 0.141 nan 8.380 nan 0.000 0.558 78 T N -0.075 114.389 114.554 -0.150 0.000 2.916 78 T HA 0.679 5.029 4.350 -0.000 0.000 0.292 78 T C -0.742 173.730 174.700 -0.381 0.000 1.055 78 T CA -0.731 61.222 62.100 -0.246 0.000 1.009 78 T CB 2.389 71.124 68.868 -0.223 0.000 1.118 78 T HN 0.109 nan 8.240 nan 0.000 0.497 79 L N 2.008 122.913 121.223 -0.530 0.000 2.422 79 L HA 0.642 4.982 4.340 -0.000 0.000 0.264 79 L C -1.940 174.640 176.870 -0.484 0.000 0.984 79 L CA -0.792 53.846 54.840 -0.336 0.000 0.819 79 L CB 1.836 43.855 42.059 -0.066 0.000 1.330 79 L HN 0.777 nan 8.230 nan 0.000 0.410 80 Y N 3.717 124.108 120.300 0.153 0.000 2.545 80 Y HA 0.631 5.181 4.550 -0.000 0.000 0.348 80 Y C -0.572 175.268 175.900 -0.099 0.000 1.002 80 Y CA -0.947 57.174 58.100 0.035 0.000 1.039 80 Y CB 2.235 40.682 38.460 -0.021 0.000 1.271 80 Y HN 0.418 nan 8.280 nan 0.000 0.467 81 L N 2.771 123.851 121.223 -0.239 0.000 2.377 81 L HA 0.497 4.837 4.340 -0.000 0.000 0.270 81 L C -0.971 175.669 176.870 -0.383 0.000 0.991 81 L CA -0.677 53.883 54.840 -0.467 0.000 0.851 81 L CB 1.432 42.815 42.059 -1.126 0.000 1.218 81 L HN 0.674 nan 8.230 nan 0.000 0.420 82 Q N 4.952 124.609 119.800 -0.239 0.000 2.337 82 Q HA 0.499 4.838 4.340 -0.000 0.000 0.255 82 Q C -1.205 174.558 176.000 -0.395 0.000 0.997 82 Q CA 0.375 56.027 55.803 -0.253 0.000 0.925 82 Q CB 0.788 29.446 28.738 -0.133 0.000 1.212 82 Q HN 0.677 nan 8.270 nan 0.000 0.436 83 M N 3.880 123.126 119.600 -0.590 0.000 2.209 83 M HA 0.471 4.951 4.480 -0.000 0.000 0.355 83 M C -0.447 175.611 176.300 -0.403 0.000 1.171 83 M CA -0.436 54.324 55.300 -0.899 0.000 1.069 83 M CB 1.314 33.238 32.600 -1.127 0.000 1.622 83 M HN 0.546 nan 8.290 nan 0.000 0.459 84 N N 0.044 118.635 118.700 -0.182 0.000 2.629 84 N HA 0.376 5.116 4.740 -0.000 0.000 0.279 84 N C -0.663 174.873 175.510 0.043 0.000 1.344 84 N CA -0.487 52.530 53.050 -0.054 0.000 0.789 84 N CB 1.896 40.367 38.487 -0.027 0.000 1.508 84 N HN 0.684 nan 8.380 nan 0.000 0.516 85 S N -0.014 115.701 115.700 0.025 0.000 3.427 85 S HA -0.193 4.277 4.470 -0.000 0.000 0.373 85 S C 0.378 175.024 174.600 0.076 0.000 0.973 85 S CA 0.194 58.420 58.200 0.042 0.000 1.218 85 S CB -1.716 61.511 63.200 0.044 0.000 0.912 85 S HN 0.367 nan 8.310 nan 0.000 0.483 86 L N 0.832 122.089 121.223 0.057 0.000 2.525 86 L HA 0.119 4.459 4.340 -0.000 0.000 0.278 86 L C 1.123 178.040 176.870 0.078 0.000 1.218 86 L CA 0.710 55.599 54.840 0.081 0.000 0.878 86 L CB 0.154 42.228 42.059 0.025 0.000 1.127 86 L HN 0.357 nan 8.230 nan 0.000 0.492 87 R N 1.765 122.325 120.500 0.100 0.000 2.873 87 R HA 0.500 4.840 4.340 -0.000 0.000 0.264 87 R C 0.768 177.121 176.300 0.087 0.000 1.026 87 R CA -0.378 55.768 56.100 0.077 0.000 1.002 87 R CB 1.306 31.647 30.300 0.068 0.000 1.174 87 R HN 0.685 nan 8.270 nan 0.000 0.488 88 A N 1.205 124.069 122.820 0.073 0.000 1.978 88 A HA -0.194 4.126 4.320 -0.000 0.000 0.220 88 A C 1.422 179.064 177.584 0.098 0.000 1.170 88 A CA 1.625 53.712 52.037 0.083 0.000 0.636 88 A CB -0.445 18.593 19.000 0.063 0.000 0.810 88 A HN 0.839 nan 8.150 nan 0.000 0.448 89 E N 0.602 120.856 120.200 0.089 0.000 2.333 89 E HA -0.163 4.187 4.350 -0.000 0.000 0.200 89 E C 0.844 177.522 176.600 0.130 0.000 1.010 89 E CA 1.252 57.708 56.400 0.094 0.000 0.841 89 E CB -0.147 29.597 29.700 0.074 0.000 0.757 89 E HN 0.570 nan 8.360 nan 0.000 0.508 90 D N 0.005 120.508 120.400 0.171 0.000 2.349 90 D HA -0.004 4.635 4.640 -0.000 0.000 0.215 90 D C -0.076 176.400 176.300 0.294 0.000 1.016 90 D CA 0.368 54.531 54.000 0.271 0.000 0.870 90 D CB 0.094 41.072 40.800 0.297 0.000 0.917 90 D HN 0.054 nan 8.370 nan 0.000 0.524 91 T N 1.494 116.171 114.554 0.204 0.000 2.867 91 T HA 0.430 4.780 4.350 -0.000 0.000 0.297 91 T C 0.291 175.088 174.700 0.162 0.000 0.989 91 T CA 0.067 62.283 62.100 0.194 0.000 1.159 91 T CB 1.026 69.990 68.868 0.159 0.000 0.928 91 T HN 0.181 nan 8.240 nan 0.000 0.538 92 A N 2.901 125.821 122.820 0.167 0.000 2.441 92 A HA 0.559 4.879 4.320 -0.000 0.000 0.295 92 A C -1.382 176.199 177.584 -0.005 0.000 0.992 92 A CA -0.816 51.228 52.037 0.012 0.000 0.603 92 A CB 0.595 19.487 19.000 -0.179 0.000 1.385 92 A HN 0.583 nan 8.150 nan 0.000 0.470 93 V N 0.740 120.569 119.914 -0.141 0.000 2.472 93 V HA 0.589 4.709 4.120 -0.000 0.000 0.290 93 V C -1.243 174.641 176.094 -0.350 0.000 1.037 93 V CA -0.167 62.040 62.300 -0.155 0.000 0.908 93 V CB 1.117 32.820 31.823 -0.199 0.000 0.985 93 V HN 0.685 nan 8.190 nan 0.000 0.454 94 Y N 3.952 124.171 120.300 -0.135 0.000 2.364 94 Y HA 0.663 5.213 4.550 -0.000 0.000 0.340 94 Y C -0.670 175.246 175.900 0.027 0.000 0.975 94 Y CA -0.754 57.400 58.100 0.089 0.000 1.089 94 Y CB 1.748 40.351 38.460 0.239 0.000 1.192 94 Y HN 0.533 nan 8.280 nan 0.000 0.454 95 Y N 1.767 122.309 120.300 0.402 0.000 2.361 95 Y HA 0.520 5.070 4.550 -0.000 0.000 0.337 95 Y C -0.092 175.683 175.900 -0.209 0.000 0.965 95 Y CA -1.570 56.641 58.100 0.185 0.000 1.091 95 Y CB 1.175 39.861 38.460 0.376 0.000 1.182 95 Y HN 0.688 nan 8.280 nan 0.000 0.450 96 c N 0.748 119.050 118.600 -0.497 0.000 2.364 96 c HA 0.962 5.532 4.570 -0.000 0.000 0.356 96 c C 0.149 173.952 174.090 -0.479 0.000 1.201 96 c CA -0.834 54.969 56.329 -0.877 0.000 2.227 96 c CB 0.374 42.174 42.510 -1.184 0.000 2.387 96 c HN 0.913 nan 8.230 nan 0.000 0.546 97 S N 0.854 116.264 115.700 -0.482 0.000 2.570 97 S HA 0.602 5.072 4.470 -0.000 0.000 0.270 97 S C -1.183 173.277 174.600 -0.233 0.000 1.149 97 S CA -0.822 57.075 58.200 -0.505 0.000 0.837 97 S CB 1.207 63.683 63.200 -1.207 0.000 1.124 97 S HN 1.100 nan 8.310 nan 0.000 0.465 98 R N 0.483 120.885 120.500 -0.164 0.000 2.297 98 R HA 0.284 4.624 4.340 -0.000 0.000 0.308 98 R C -1.523 174.862 176.300 0.142 0.000 1.029 98 R CA -0.512 55.598 56.100 0.016 0.000 0.929 98 R CB 0.544 30.749 30.300 -0.158 0.000 1.046 98 R HN 0.792 nan 8.270 nan 0.000 0.461 99 W N 5.220 126.588 121.300 0.114 0.000 2.360 99 W HA 0.368 5.028 4.660 -0.000 0.000 0.344 99 W C -0.055 176.546 176.519 0.135 0.000 1.025 99 W CA -0.385 57.015 57.345 0.093 0.000 1.480 99 W CB 0.704 30.307 29.460 0.238 0.000 1.350 99 W HN 0.755 nan 8.180 nan 0.000 0.382 100 G N 1.883 110.794 108.800 0.184 0.000 2.537 100 G HA2 0.432 4.392 3.960 -0.000 0.000 0.273 100 G HA3 0.432 4.392 3.960 -0.000 0.000 0.273 100 G C 0.826 175.848 174.900 0.203 0.000 1.189 100 G CA -0.172 45.035 45.100 0.178 0.000 0.881 100 G HN 1.178 nan 8.290 nan 0.000 0.535 101 G N -0.006 108.983 108.800 0.315 0.000 2.321 101 G HA2 -0.215 3.745 3.960 -0.000 0.000 0.287 101 G HA3 -0.215 3.745 3.960 -0.000 0.000 0.287 101 G C 0.374 175.323 174.900 0.083 0.000 1.018 101 G CA 0.945 46.220 45.100 0.292 0.000 0.855 101 G HN 1.254 nan 8.290 nan 0.000 0.507 102 D N -2.397 118.059 120.400 0.094 0.000 2.723 102 D HA -0.016 4.624 4.640 -0.000 0.000 0.236 102 D C 1.820 177.864 176.300 -0.426 0.000 1.138 102 D CA 3.122 57.151 54.000 0.047 0.000 0.676 102 D CB -1.209 39.643 40.800 0.086 0.000 1.069 102 D HN 1.949 nan 8.370 nan 0.000 0.430 103 G N -1.351 107.005 108.800 -0.740 0.000 2.232 103 G HA2 -0.409 3.551 3.960 -0.000 0.000 0.226 103 G HA3 -0.409 3.551 3.960 -0.000 0.000 0.226 103 G C 0.868 175.295 174.900 -0.789 0.000 0.996 103 G CA 0.277 44.411 45.100 -1.610 0.000 0.626 103 G HN 0.411 nan 8.290 nan 0.000 0.509 104 F N 1.318 120.903 119.950 -0.609 0.000 2.171 104 F HA 0.135 4.662 4.527 -0.000 0.000 0.300 104 F C 1.929 177.350 175.800 -0.632 0.000 1.090 104 F CA 1.583 59.235 58.000 -0.580 0.000 1.293 104 F CB -0.137 38.488 39.000 -0.624 0.000 1.013 104 F HN 0.254 nan 8.300 nan 0.000 0.486 105 Y N 0.386 120.480 120.300 -0.344 0.000 2.493 105 Y HA 0.555 5.105 4.550 -0.000 0.000 0.275 105 Y C 1.176 176.925 175.900 -0.252 0.000 1.183 105 Y CA -0.106 57.782 58.100 -0.353 0.000 1.258 105 Y CB -0.913 37.423 38.460 -0.206 0.000 1.108 105 Y HN 0.277 nan 8.280 nan 0.000 0.521 106 A N 0.319 122.984 122.820 -0.258 0.000 5.949 106 A HA -0.321 3.999 4.320 -0.000 0.000 0.275 106 A C 0.244 177.863 177.584 0.059 0.000 2.055 106 A CA 0.921 52.873 52.037 -0.141 0.000 0.713 106 A CB -1.239 17.733 19.000 -0.047 0.000 1.146 106 A HN 0.300 nan 8.150 nan 0.000 0.370 107 M N 1.594 121.290 119.600 0.161 0.000 2.319 107 M HA 0.243 4.723 4.480 -0.000 0.000 0.343 107 M C 0.650 177.061 176.300 0.185 0.000 1.364 107 M CA 0.448 55.804 55.300 0.092 0.000 1.292 107 M CB 0.275 32.823 32.600 -0.086 0.000 1.432 107 M HN 0.710 nan 8.290 nan 0.000 0.448 108 D N 1.177 121.634 120.400 0.095 0.000 2.305 108 D HA 0.025 4.664 4.640 -0.000 0.000 0.206 108 D C 0.240 176.596 176.300 0.094 0.000 0.974 108 D CA 0.511 54.569 54.000 0.097 0.000 0.871 108 D CB 0.282 41.087 40.800 0.009 0.000 0.947 108 D HN 0.293 nan 8.370 nan 0.000 0.516 109 V N 0.587 120.502 119.914 0.001 0.000 2.448 109 V HA 0.408 4.528 4.120 -0.000 0.000 0.295 109 V C -1.245 174.836 176.094 -0.022 0.000 1.025 109 V CA -0.889 61.421 62.300 0.016 0.000 0.859 109 V CB 1.614 33.369 31.823 -0.113 0.000 0.988 109 V HN 0.039 nan 8.190 nan 0.000 0.431 110 W N 2.261 123.546 121.300 -0.025 0.000 2.702 110 W HA 0.732 5.392 4.660 -0.000 0.000 0.331 110 W C 0.681 177.223 176.519 0.038 0.000 1.049 110 W CA -0.308 57.029 57.345 -0.014 0.000 1.230 110 W CB 1.932 31.342 29.460 -0.084 0.000 1.408 110 W HN 0.792 nan 8.180 nan 0.000 0.492 111 G N 0.927 109.888 108.800 0.269 0.000 2.553 111 G HA2 0.103 4.063 3.960 -0.000 0.000 0.278 111 G HA3 0.103 4.063 3.960 -0.000 0.000 0.278 111 G C 0.302 175.405 174.900 0.339 0.000 1.349 111 G CA -0.241 45.001 45.100 0.237 0.000 1.037 111 G HN 0.441 nan 8.290 nan 0.000 0.508 112 Q N -0.331 119.626 119.800 0.263 0.000 2.360 112 Q HA 0.234 4.574 4.340 -0.000 0.000 0.202 112 Q C 1.171 177.364 176.000 0.321 0.000 0.915 112 Q CA 0.716 56.693 55.803 0.290 0.000 0.943 112 Q CB 0.298 29.138 28.738 0.171 0.000 1.064 112 Q HN 1.090 nan 8.270 nan 0.000 0.511 113 G N 0.877 109.821 108.800 0.240 0.000 2.707 113 G HA2 -0.173 3.787 3.960 -0.000 0.000 0.686 113 G HA3 -0.173 3.787 3.960 -0.000 0.000 0.686 113 G C -0.510 174.405 174.900 0.024 0.000 1.315 113 G CA -0.340 44.742 45.100 -0.030 0.000 0.832 113 G HN 0.171 nan 8.290 nan 0.000 0.573 114 T N -1.432 113.144 114.554 0.037 0.000 2.921 114 T HA 0.591 4.941 4.350 -0.000 0.000 0.297 114 T C -0.292 174.467 174.700 0.098 0.000 1.013 114 T CA -0.507 61.640 62.100 0.078 0.000 0.990 114 T CB 2.065 70.995 68.868 0.103 0.000 1.023 114 T HN 1.687 nan 8.240 nan 0.000 0.447 115 L N 3.592 124.854 121.223 0.066 0.000 2.319 115 L HA 0.626 4.966 4.340 -0.000 0.000 0.280 115 L C -0.813 176.117 176.870 0.101 0.000 1.099 115 L CA -0.173 54.720 54.840 0.087 0.000 0.828 115 L CB 0.583 42.671 42.059 0.048 0.000 1.150 115 L HN 0.610 nan 8.230 nan 0.000 0.442 116 V N 4.562 124.582 119.914 0.177 0.000 2.328 116 V HA 0.387 4.507 4.120 -0.000 0.000 0.278 116 V C 0.244 176.422 176.094 0.140 0.000 1.021 116 V CA -0.317 62.052 62.300 0.114 0.000 0.838 116 V CB 1.249 33.108 31.823 0.061 0.000 0.999 116 V HN 0.870 nan 8.190 nan 0.000 0.447 117 T N 4.590 119.202 114.554 0.097 0.000 2.788 117 T HA 0.511 4.861 4.350 -0.000 0.000 0.296 117 T C -0.588 174.191 174.700 0.131 0.000 1.009 117 T CA -0.474 61.702 62.100 0.127 0.000 0.949 117 T CB 1.080 70.016 68.868 0.114 0.000 0.946 117 T HN 0.286 nan 8.240 nan 0.000 0.453 118 V N 5.281 125.277 119.914 0.138 0.000 2.339 118 V HA 0.581 4.701 4.120 -0.000 0.000 0.261 118 V C 0.500 176.674 176.094 0.134 0.000 1.058 118 V CA -0.294 62.076 62.300 0.117 0.000 0.897 118 V CB 0.232 32.116 31.823 0.101 0.000 1.052 118 V HN 0.989 nan 8.190 nan 0.000 0.480 119 S N 2.981 118.770 115.700 0.148 0.000 2.579 119 S HA 0.444 4.914 4.470 -0.000 0.000 0.272 119 S C 0.731 175.385 174.600 0.090 0.000 1.141 119 S CA -0.330 57.949 58.200 0.131 0.000 0.843 119 S CB 2.435 65.780 63.200 0.241 0.000 1.122 119 S HN 0.504 nan 8.310 nan 0.000 0.468 120 S N 1.276 116.991 115.700 0.024 0.000 2.528 120 S HA 0.359 4.828 4.470 -0.000 0.000 0.219 120 S C 0.704 175.299 174.600 -0.009 0.000 0.985 120 S CA 0.335 58.539 58.200 0.007 0.000 0.914 120 S CB -0.099 63.090 63.200 -0.017 0.000 0.776 120 S HN 0.876 nan 8.310 nan 0.000 0.526 121 A N 1.477 124.262 122.820 -0.059 0.000 2.388 121 A HA 0.562 4.882 4.320 -0.000 0.000 0.257 121 A C 0.446 178.082 177.584 0.086 0.000 1.095 121 A CA -0.250 51.712 52.037 -0.125 0.000 0.791 121 A CB 0.319 18.988 19.000 -0.551 0.000 1.029 121 A HN 0.244 nan 8.150 nan 0.000 0.489 122 S N 0.717 116.472 115.700 0.090 0.000 2.576 122 S HA 0.382 4.852 4.470 -0.000 0.000 0.276 122 S C 0.950 175.727 174.600 0.296 0.000 1.339 122 S CA 0.170 58.468 58.200 0.164 0.000 1.039 122 S CB 0.488 63.745 63.200 0.096 0.000 0.902 122 S HN 1.040 nan 8.310 nan 0.000 0.516 123 T N 1.063 115.766 114.554 0.248 0.000 2.940 123 T HA 0.267 4.617 4.350 -0.000 0.000 0.309 123 T C -0.388 174.462 174.700 0.250 0.000 1.056 123 T CA -0.283 61.973 62.100 0.260 0.000 1.137 123 T CB 0.205 69.155 68.868 0.136 0.000 0.976 123 T HN 0.544 nan 8.240 nan 0.000 0.547 124 K N 1.821 122.412 120.400 0.318 0.000 2.553 124 K HA 0.497 4.817 4.320 -0.000 0.000 0.250 124 K C 0.146 176.926 176.600 0.300 0.000 0.953 124 K CA -0.752 55.685 56.287 0.250 0.000 0.800 124 K CB 1.761 34.389 32.500 0.214 0.000 1.243 124 K HN 0.950 nan 8.250 nan 0.000 0.435 125 G N 3.376 112.327 108.800 0.251 0.000 2.572 125 G HA2 0.346 4.306 3.960 -0.000 0.000 0.261 125 G HA3 0.346 4.306 3.960 -0.000 0.000 0.261 125 G C -2.427 172.526 174.900 0.088 0.000 1.197 125 G CA -1.029 44.214 45.100 0.238 0.000 0.870 125 G HN 0.408 nan 8.290 nan 0.000 0.548 126 P HA 0.153 nan 4.420 nan 0.000 0.271 126 P C -0.382 176.863 177.300 -0.092 0.000 1.216 126 P CA -0.182 62.895 63.100 -0.038 0.000 0.776 126 P CB 1.161 32.752 31.700 -0.183 0.000 0.881 127 S N 1.469 117.090 115.700 -0.133 0.000 2.489 127 S HA 0.292 4.762 4.470 -0.000 0.000 0.277 127 S C 0.238 174.486 174.600 -0.587 0.000 1.230 127 S CA -0.675 57.299 58.200 -0.377 0.000 1.053 127 S CB 0.673 63.608 63.200 -0.442 0.000 0.955 127 S HN 0.250 nan 8.310 nan 0.000 0.488 128 V N 4.756 124.318 119.914 -0.587 0.000 2.328 128 V HA 0.421 4.541 4.120 -0.000 0.000 0.278 128 V C -0.974 174.830 176.094 -0.485 0.000 1.021 128 V CA -0.470 61.580 62.300 -0.417 0.000 0.838 128 V CB 0.036 31.726 31.823 -0.222 0.000 0.999 128 V HN 0.710 nan 8.190 nan 0.000 0.447 129 F N 6.854 126.826 119.950 0.037 0.000 2.450 129 F HA 0.575 5.102 4.527 -0.000 0.000 0.332 129 F C -1.836 173.999 175.800 0.059 0.000 1.093 129 F CA -3.030 54.996 58.000 0.044 0.000 1.003 129 F CB 1.580 40.607 39.000 0.044 0.000 1.151 129 F HN 0.294 nan 8.300 nan 0.000 0.474 130 P HA 0.165 nan 4.420 nan 0.000 0.271 130 P C -0.880 176.522 177.300 0.171 0.000 1.216 130 P CA 0.012 63.234 63.100 0.202 0.000 0.776 130 P CB 1.218 33.018 31.700 0.166 0.000 0.881 131 L N 2.294 123.612 121.223 0.158 0.000 2.384 131 L HA 0.417 4.757 4.340 -0.000 0.000 0.261 131 L C 0.571 177.492 176.870 0.085 0.000 1.024 131 L CA -0.882 54.023 54.840 0.109 0.000 0.899 131 L CB 1.181 43.308 42.059 0.114 0.000 1.243 131 L HN 0.365 nan 8.230 nan 0.000 0.449 132 A N 5.335 128.196 122.820 0.068 0.000 2.454 132 A HA 0.553 4.873 4.320 -0.000 0.000 0.260 132 A C -1.936 175.661 177.584 0.021 0.000 1.106 132 A CA -0.812 51.256 52.037 0.052 0.000 0.780 132 A CB -0.276 18.754 19.000 0.051 0.000 1.044 132 A HN 0.392 nan 8.150 nan 0.000 0.498 133 P HA 0.189 nan 4.420 nan 0.000 0.293 133 P C -0.251 177.048 177.300 -0.002 0.000 1.298 133 P CA -0.459 62.630 63.100 -0.018 0.000 0.757 133 P CB 0.479 32.145 31.700 -0.057 0.000 1.262 134 S N -0.140 115.555 115.700 -0.008 0.000 2.448 134 S HA 0.101 4.571 4.470 -0.000 0.000 0.279 134 S C 1.493 176.099 174.600 0.009 0.000 1.195 134 S CA -0.221 57.980 58.200 0.001 0.000 1.051 134 S CB -0.213 62.985 63.200 -0.003 0.000 0.948 134 S HN 0.299 nan 8.310 nan 0.000 0.493 135 S N 2.894 118.603 115.700 0.016 0.000 2.488 135 S HA -0.137 4.333 4.470 -0.000 0.000 0.246 135 S C 1.657 176.268 174.600 0.018 0.000 0.992 135 S CA 1.261 59.474 58.200 0.022 0.000 0.963 135 S CB 0.021 63.234 63.200 0.022 0.000 0.754 135 S HN 0.709 nan 8.310 nan 0.000 0.519 136 K N -0.567 119.840 120.400 0.012 0.000 2.401 136 K HA 0.258 4.578 4.320 -0.000 0.000 0.230 136 K C 0.111 176.715 176.600 0.006 0.000 1.183 136 K CA 0.192 56.485 56.287 0.010 0.000 0.798 136 K CB 0.671 33.176 32.500 0.008 0.000 1.455 136 K HN 0.096 nan 8.250 nan 0.000 0.430 137 S N -0.749 114.952 115.700 0.002 0.000 2.535 137 S HA 0.385 4.855 4.470 -0.000 0.000 0.272 137 S C -0.514 174.083 174.600 -0.005 0.000 1.149 137 S CA -0.719 57.480 58.200 -0.001 0.000 0.888 137 S CB 1.920 65.120 63.200 -0.000 0.000 1.110 137 S HN 0.339 nan 8.310 nan 0.000 0.463 138 T N 1.901 116.450 114.554 -0.010 0.000 3.478 138 T HA 0.274 4.624 4.350 -0.000 0.000 0.223 138 T C 0.646 175.340 174.700 -0.010 0.000 0.958 138 T CA 0.002 62.095 62.100 -0.012 0.000 1.324 138 T CB -0.388 68.469 68.868 -0.019 0.000 1.262 138 T HN 0.503 nan 8.240 nan 0.000 0.379 139 S N 0.676 116.369 115.700 -0.012 0.000 2.694 139 S HA 0.502 4.972 4.470 -0.000 0.000 0.211 139 S C 1.181 175.776 174.600 -0.007 0.000 1.328 139 S CA 0.358 58.552 58.200 -0.009 0.000 1.236 139 S CB -1.115 62.079 63.200 -0.010 0.000 1.121 139 S HN 0.852 nan 8.310 nan 0.000 0.517 140 G N 1.874 110.671 108.800 -0.006 0.000 5.306 140 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.318 140 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.318 140 G C 0.626 175.524 174.900 -0.004 0.000 1.413 140 G CA 0.072 45.170 45.100 -0.004 0.000 0.981 140 G HN 1.302 nan 8.290 nan 0.000 0.788 141 G N -0.368 108.428 108.800 -0.005 0.000 4.716 141 G HA2 0.566 4.526 3.960 -0.000 0.000 0.282 141 G HA3 0.566 4.526 3.960 -0.000 0.000 0.282 141 G C -0.291 174.603 174.900 -0.011 0.000 1.173 141 G CA 1.195 46.292 45.100 -0.005 0.000 0.913 141 G HN 1.133 nan 8.290 nan 0.000 0.566 142 T N 0.340 114.884 114.554 -0.017 0.000 3.842 142 T HA 0.564 4.914 4.350 -0.000 0.000 0.336 142 T C -0.195 174.483 174.700 -0.038 0.000 0.900 142 T CA -0.213 61.869 62.100 -0.030 0.000 1.022 142 T CB 1.324 70.177 68.868 -0.026 0.000 1.068 142 T HN 0.550 nan 8.240 nan 0.000 0.464 143 A N 2.518 125.304 122.820 -0.057 0.000 2.282 143 A HA 0.992 5.312 4.320 -0.000 0.000 0.319 143 A C 0.044 177.562 177.584 -0.110 0.000 1.121 143 A CA -0.633 51.360 52.037 -0.073 0.000 0.836 143 A CB 0.849 19.802 19.000 -0.079 0.000 1.146 143 A HN 1.071 nan 8.150 nan 0.000 0.494 144 A N 0.485 123.244 122.820 -0.102 0.000 2.374 144 A HA 0.811 5.131 4.320 -0.000 0.000 0.317 144 A C -0.612 176.889 177.584 -0.138 0.000 1.094 144 A CA -0.469 51.493 52.037 -0.126 0.000 0.765 144 A CB 0.749 19.711 19.000 -0.063 0.000 1.268 144 A HN 1.822 nan 8.150 nan 0.000 0.438 145 L N -0.968 120.134 121.223 -0.202 0.000 2.491 145 L HA 1.075 5.415 4.340 -0.000 0.000 0.254 145 L C 0.017 176.807 176.870 -0.132 0.000 1.048 145 L CA -0.391 54.359 54.840 -0.150 0.000 0.855 145 L CB 1.563 43.503 42.059 -0.198 0.000 1.466 145 L HN 1.327 nan 8.230 nan 0.000 0.409 146 G N -1.203 107.640 108.800 0.072 0.000 2.490 146 G HA2 0.561 4.521 3.960 -0.000 0.000 0.308 146 G HA3 0.561 4.521 3.960 -0.000 0.000 0.308 146 G C -2.087 173.057 174.900 0.407 0.000 1.286 146 G CA -0.422 44.858 45.100 0.300 0.000 0.825 146 G HN 0.786 nan 8.290 nan 0.000 0.479 147 c N 0.057 118.909 118.600 0.420 0.000 2.547 147 c HA 0.716 5.286 4.570 -0.000 0.000 0.313 147 c C -0.115 174.100 174.090 0.208 0.000 1.191 147 c CA -0.561 55.919 56.329 0.252 0.000 1.474 147 c CB 0.910 43.492 42.510 0.119 0.000 2.081 147 c HN 0.687 nan 8.230 nan 0.000 0.476 148 L N 4.525 125.861 121.223 0.189 0.000 2.262 148 L HA 0.577 4.917 4.340 -0.000 0.000 0.288 148 L C -0.198 176.754 176.870 0.137 0.000 1.035 148 L CA -0.065 54.887 54.840 0.187 0.000 0.820 148 L CB 0.985 43.191 42.059 0.246 0.000 1.204 148 L HN 0.692 nan 8.230 nan 0.000 0.424 149 V N 4.320 124.299 119.914 0.108 0.000 2.318 149 V HA 0.439 4.559 4.120 -0.000 0.000 0.271 149 V C -0.347 175.850 176.094 0.171 0.000 1.030 149 V CA -0.551 61.776 62.300 0.045 0.000 0.844 149 V CB 1.265 33.053 31.823 -0.058 0.000 1.015 149 V HN 0.761 nan 8.190 nan 0.000 0.460 150 K N 3.847 124.333 120.400 0.143 0.000 2.207 150 K HA 0.408 4.728 4.320 -0.000 0.000 0.255 150 K C -0.786 175.933 176.600 0.198 0.000 0.941 150 K CA -0.486 55.926 56.287 0.207 0.000 0.825 150 K CB 1.043 33.694 32.500 0.252 0.000 1.119 150 K HN 0.923 nan 8.250 nan 0.000 0.430 151 D N 2.195 122.697 120.400 0.170 0.000 2.990 151 D HA -0.218 4.422 4.640 -0.000 0.000 0.245 151 D C -1.176 175.222 176.300 0.165 0.000 1.120 151 D CA 1.148 55.214 54.000 0.110 0.000 0.838 151 D CB -1.328 39.533 40.800 0.102 0.000 1.000 151 D HN 0.475 nan 8.370 nan 0.000 0.420 152 Y N -1.443 118.900 120.300 0.073 0.000 2.576 152 Y HA 0.815 5.365 4.550 -0.000 0.000 0.346 152 Y C -1.244 174.780 175.900 0.206 0.000 1.018 152 Y CA -1.745 56.358 58.100 0.005 0.000 1.050 152 Y CB 1.590 39.863 38.460 -0.311 0.000 1.280 152 Y HN -0.033 nan 8.280 nan 0.000 0.474 153 F N 3.717 123.809 119.950 0.237 0.000 2.615 153 F HA 0.672 5.199 4.527 -0.000 0.000 0.312 153 F C -2.874 173.193 175.800 0.445 0.000 1.119 153 F CA -2.401 55.757 58.000 0.263 0.000 0.979 153 F CB 2.472 41.530 39.000 0.095 0.000 1.266 153 F HN 0.451 nan 8.300 nan 0.000 0.444 154 P HA 0.178 nan 4.420 nan 0.000 0.312 154 P C -0.812 176.523 177.300 0.058 0.000 1.308 154 P CA -0.137 62.571 63.100 -0.653 0.000 0.743 154 P CB 0.940 32.274 31.700 -0.609 0.000 1.364 155 E N 0.050 120.235 120.200 -0.025 0.000 2.345 155 E HA 0.280 4.630 4.350 -0.000 0.000 0.259 155 E C -1.701 174.933 176.600 0.057 0.000 1.117 155 E CA -1.314 55.090 56.400 0.007 0.000 0.913 155 E CB -0.155 29.453 29.700 -0.152 0.000 1.057 155 E HN 0.426 nan 8.360 nan 0.000 0.432 156 P HA 0.257 nan 4.420 nan 0.000 0.284 156 P C -0.636 176.679 177.300 0.025 0.000 1.287 156 P CA -0.484 62.635 63.100 0.031 0.000 0.824 156 P CB 1.096 32.794 31.700 -0.003 0.000 1.180 157 V N -4.043 115.796 119.914 -0.124 0.000 2.960 157 V HA 0.744 4.864 4.120 -0.000 0.000 0.315 157 V C -0.377 175.653 176.094 -0.107 0.000 1.087 157 V CA -0.575 61.604 62.300 -0.202 0.000 0.982 157 V CB 1.490 33.033 31.823 -0.467 0.000 1.039 157 V HN 0.499 nan 8.190 nan 0.000 0.437 158 T N 2.074 116.571 114.554 -0.096 0.000 2.807 158 T HA 0.718 5.068 4.350 -0.000 0.000 0.279 158 T C -0.762 173.885 174.700 -0.088 0.000 0.993 158 T CA -0.319 61.741 62.100 -0.066 0.000 0.970 158 T CB 1.455 70.291 68.868 -0.054 0.000 0.950 158 T HN 0.783 nan 8.240 nan 0.000 0.441 159 V N 3.343 123.218 119.914 -0.065 0.000 2.525 159 V HA 0.755 4.875 4.120 -0.000 0.000 0.299 159 V C -0.125 175.923 176.094 -0.075 0.000 1.034 159 V CA -0.842 61.395 62.300 -0.106 0.000 0.863 159 V CB 1.706 33.495 31.823 -0.058 0.000 0.999 159 V HN 0.968 nan 8.190 nan 0.000 0.423 160 S N 3.533 119.131 115.700 -0.171 0.000 2.599 160 S HA 0.799 5.269 4.470 -0.000 0.000 0.294 160 S C -1.748 172.681 174.600 -0.284 0.000 1.094 160 S CA -0.657 57.488 58.200 -0.092 0.000 0.931 160 S CB 1.903 65.070 63.200 -0.056 0.000 1.093 160 S HN 0.568 nan 8.310 nan 0.000 0.488 161 W N 1.526 122.838 121.300 0.019 0.000 2.471 161 W HA 0.497 5.157 4.660 -0.000 0.000 0.318 161 W C -0.025 176.518 176.519 0.040 0.000 1.034 161 W CA -0.017 57.353 57.345 0.041 0.000 1.224 161 W CB 0.986 30.474 29.460 0.048 0.000 1.335 161 W HN 0.986 nan 8.180 nan 0.000 0.452 162 N N 2.292 121.099 118.700 0.178 0.000 2.740 162 N HA -0.238 4.502 4.740 -0.000 0.000 0.248 162 N C -0.151 175.393 175.510 0.056 0.000 1.062 162 N CA 1.578 54.702 53.050 0.124 0.000 0.704 162 N CB -1.268 37.327 38.487 0.179 0.000 0.968 162 N HN 0.412 nan 8.380 nan 0.000 0.547 163 S N -1.944 113.761 115.700 0.009 0.000 3.608 163 S HA -0.062 4.407 4.470 -0.000 0.000 0.382 163 S C 1.457 176.065 174.600 0.014 0.000 0.945 163 S CA 1.581 59.777 58.200 -0.006 0.000 1.256 163 S CB -1.608 61.585 63.200 -0.012 0.000 0.913 163 S HN 1.526 nan 8.310 nan 0.000 0.518 164 G N -0.302 108.516 108.800 0.030 0.000 2.212 164 G HA2 -0.228 3.732 3.960 -0.000 0.000 0.266 164 G HA3 -0.228 3.732 3.960 -0.000 0.000 0.266 164 G C 0.916 175.848 174.900 0.052 0.000 0.978 164 G CA 1.028 46.151 45.100 0.038 0.000 0.632 164 G HN 1.719 nan 8.290 nan 0.000 0.537 165 A N -0.344 122.512 122.820 0.061 0.000 1.878 165 A HA 0.578 4.898 4.320 -0.000 0.000 0.213 165 A C 1.366 178.995 177.584 0.074 0.000 1.192 165 A CA 1.061 53.132 52.037 0.057 0.000 0.619 165 A CB -0.007 19.020 19.000 0.045 0.000 0.837 165 A HN 0.909 nan 8.150 nan 0.000 0.446 166 L N 1.628 122.924 121.223 0.122 0.000 2.361 166 L HA 0.166 4.506 4.340 -0.000 0.000 0.278 166 L C 1.098 178.035 176.870 0.112 0.000 1.113 166 L CA 0.542 55.461 54.840 0.132 0.000 0.849 166 L CB 1.133 43.331 42.059 0.230 0.000 1.155 166 L HN 0.588 nan 8.230 nan 0.000 0.452 167 T N -1.768 112.815 114.554 0.049 0.000 3.048 167 T HA 0.095 4.445 4.350 -0.000 0.000 0.254 167 T C 0.740 175.424 174.700 -0.027 0.000 0.942 167 T CA -0.196 61.921 62.100 0.028 0.000 0.931 167 T CB 0.337 69.219 68.868 0.024 0.000 1.220 167 T HN 0.366 nan 8.240 nan 0.000 0.503 168 S N 0.751 116.426 115.700 -0.041 0.000 2.525 168 S HA 0.534 5.004 4.470 -0.000 0.000 0.278 168 S C 1.001 175.522 174.600 -0.132 0.000 1.234 168 S CA 0.378 58.533 58.200 -0.076 0.000 1.058 168 S CB 0.436 63.608 63.200 -0.047 0.000 0.983 168 S HN 1.193 nan 8.310 nan 0.000 0.495 169 G N 2.502 111.183 108.800 -0.198 0.000 2.289 169 G HA2 -0.171 3.788 3.960 -0.000 0.000 0.280 169 G HA3 -0.171 3.788 3.960 -0.000 0.000 0.280 169 G C -0.364 174.287 174.900 -0.415 0.000 1.089 169 G CA -0.003 44.911 45.100 -0.310 0.000 0.939 169 G HN 0.777 nan 8.290 nan 0.000 0.499 170 V N 2.486 122.149 119.914 -0.420 0.000 2.378 170 V HA 0.514 4.633 4.120 -0.000 0.000 0.288 170 V C -0.325 175.553 176.094 -0.359 0.000 1.016 170 V CA -1.027 61.070 62.300 -0.338 0.000 0.840 170 V CB 1.609 33.371 31.823 -0.101 0.000 0.994 170 V HN 0.436 nan 8.190 nan 0.000 0.431 171 H N 2.485 121.509 119.070 -0.077 0.000 2.587 171 H HA 0.456 5.012 4.556 -0.000 0.000 0.325 171 H C -0.357 174.916 175.328 -0.093 0.000 1.012 171 H CA -0.475 55.468 56.048 -0.176 0.000 1.213 171 H CB 1.947 31.523 29.762 -0.309 0.000 1.431 171 H HN 0.495 nan 8.280 nan 0.000 0.492 172 T N 5.495 120.062 114.554 0.022 0.000 2.874 172 T HA 0.253 4.603 4.350 -0.000 0.000 0.321 172 T C 0.456 175.171 174.700 0.024 0.000 1.075 172 T CA -0.552 61.624 62.100 0.126 0.000 0.966 172 T CB -0.184 68.761 68.868 0.129 0.000 1.001 172 T HN 0.158 nan 8.240 nan 0.000 0.476 173 F N 3.053 123.071 119.950 0.113 0.000 2.480 173 F HA 0.328 4.855 4.527 -0.000 0.000 0.319 173 F C -1.432 174.412 175.800 0.073 0.000 1.230 173 F CA -1.855 56.193 58.000 0.080 0.000 1.285 173 F CB -0.424 38.618 39.000 0.071 0.000 1.208 173 F HN 0.326 nan 8.300 nan 0.000 0.579 174 P HA 0.220 nan 4.420 nan 0.000 0.271 174 P C -1.202 176.203 177.300 0.175 0.000 1.233 174 P CA -0.271 62.919 63.100 0.151 0.000 0.789 174 P CB 0.459 32.231 31.700 0.120 0.000 0.951 175 A N 1.373 124.265 122.820 0.121 0.000 2.316 175 A HA 0.454 4.774 4.320 -0.000 0.000 0.284 175 A C -0.535 177.154 177.584 0.175 0.000 1.115 175 A CA -0.389 51.731 52.037 0.138 0.000 0.812 175 A CB 0.422 19.420 19.000 -0.002 0.000 1.064 175 A HN 0.375 nan 8.150 nan 0.000 0.489 176 V N 3.073 123.122 119.914 0.224 0.000 2.384 176 V HA 0.272 4.391 4.120 -0.000 0.000 0.287 176 V C -0.207 176.040 176.094 0.255 0.000 1.020 176 V CA -0.447 61.978 62.300 0.208 0.000 0.850 176 V CB 1.292 33.191 31.823 0.126 0.000 0.987 176 V HN 0.813 nan 8.190 nan 0.000 0.436 177 L N 6.408 127.740 121.223 0.181 0.000 2.418 177 L HA 0.269 4.609 4.340 -0.000 0.000 0.274 177 L C 0.620 177.441 176.870 -0.081 0.000 1.135 177 L CA 0.641 55.412 54.840 -0.116 0.000 0.870 177 L CB 0.650 42.596 42.059 -0.187 0.000 1.154 177 L HN 0.680 nan 8.230 nan 0.000 0.462 178 Q N 1.811 121.539 119.800 -0.120 0.000 2.407 178 Q HA 0.112 4.452 4.340 -0.000 0.000 0.214 178 Q C 1.362 177.307 176.000 -0.092 0.000 1.043 178 Q CA 0.345 56.102 55.803 -0.077 0.000 0.983 178 Q CB 0.928 29.629 28.738 -0.062 0.000 1.211 178 Q HN 0.852 nan 8.270 nan 0.000 0.564 179 S N -0.613 115.050 115.700 -0.062 0.000 2.383 179 S HA -0.162 4.308 4.470 -0.000 0.000 0.227 179 S C 1.771 176.323 174.600 -0.079 0.000 1.026 179 S CA 1.294 59.457 58.200 -0.061 0.000 0.981 179 S CB -0.428 62.748 63.200 -0.040 0.000 0.818 179 S HN 0.655 nan 8.310 nan 0.000 0.472 180 S N 0.714 116.366 115.700 -0.081 0.000 2.595 180 S HA 0.323 4.793 4.470 -0.000 0.000 0.235 180 S C 1.695 176.208 174.600 -0.146 0.000 0.974 180 S CA 0.643 58.788 58.200 -0.092 0.000 0.942 180 S CB -1.014 62.146 63.200 -0.067 0.000 0.766 180 S HN 1.528 nan 8.310 nan 0.000 0.536 181 G N -0.172 108.513 108.800 -0.191 0.000 2.199 181 G HA2 -0.207 3.753 3.960 -0.000 0.000 0.254 181 G HA3 -0.207 3.753 3.960 -0.000 0.000 0.254 181 G C -0.188 174.484 174.900 -0.380 0.000 0.982 181 G CA 0.219 45.145 45.100 -0.291 0.000 0.632 181 G HN 0.455 nan 8.290 nan 0.000 0.529 182 L N 0.466 121.523 121.223 -0.277 0.000 2.325 182 L HA 0.714 5.054 4.340 -0.000 0.000 0.279 182 L C 0.410 177.088 176.870 -0.320 0.000 1.054 182 L CA -1.809 52.890 54.840 -0.234 0.000 0.804 182 L CB 0.615 42.615 42.059 -0.099 0.000 1.200 182 L HN 0.130 nan 8.230 nan 0.000 0.436 183 Y N 0.738 120.851 120.300 -0.311 0.000 2.307 183 Y HA 0.530 5.080 4.550 -0.000 0.000 0.324 183 Y C 0.717 176.379 175.900 -0.396 0.000 1.238 183 Y CA 0.004 57.805 58.100 -0.498 0.000 1.280 183 Y CB 1.532 39.360 38.460 -1.053 0.000 1.248 183 Y HN 0.545 nan 8.280 nan 0.000 0.508 184 S N 2.540 118.320 115.700 0.132 0.000 2.546 184 S HA 0.795 5.265 4.470 -0.000 0.000 0.272 184 S C -1.842 172.912 174.600 0.256 0.000 1.140 184 S CA -0.665 57.665 58.200 0.217 0.000 0.920 184 S CB 0.472 63.756 63.200 0.141 0.000 1.083 184 S HN 0.563 nan 8.310 nan 0.000 0.476 185 L N 1.239 122.629 121.223 0.279 0.000 2.409 185 L HA 0.952 5.292 4.340 -0.000 0.000 0.255 185 L C -0.757 176.231 176.870 0.198 0.000 1.027 185 L CA -0.499 54.478 54.840 0.228 0.000 0.834 185 L CB 1.487 43.689 42.059 0.238 0.000 1.426 185 L HN 0.425 nan 8.230 nan 0.000 0.411 186 S N 0.120 115.952 115.700 0.220 0.000 2.526 186 S HA 0.789 5.259 4.470 -0.000 0.000 0.293 186 S C -0.920 173.908 174.600 0.380 0.000 1.092 186 S CA -0.591 57.749 58.200 0.233 0.000 0.980 186 S CB 1.702 64.977 63.200 0.124 0.000 1.048 186 S HN 0.818 nan 8.310 nan 0.000 0.483 187 S N 1.822 117.745 115.700 0.372 0.000 2.473 187 S HA 0.771 5.241 4.470 -0.000 0.000 0.307 187 S C -0.701 174.172 174.600 0.455 0.000 1.094 187 S CA -0.594 57.883 58.200 0.460 0.000 1.070 187 S CB 0.562 64.101 63.200 0.565 0.000 1.019 187 S HN 0.703 nan 8.310 nan 0.000 0.480 188 V N 2.448 122.548 119.914 0.310 0.000 2.823 188 V HA 0.978 5.098 4.120 -0.000 0.000 0.312 188 V C -0.645 175.338 176.094 -0.185 0.000 1.072 188 V CA -0.711 61.647 62.300 0.097 0.000 0.937 188 V CB 1.457 33.405 31.823 0.207 0.000 1.013 188 V HN 0.624 nan 8.190 nan 0.000 0.430 189 V N 2.776 122.436 119.914 -0.423 0.000 2.925 189 V HA 0.843 4.963 4.120 -0.000 0.000 0.311 189 V C -0.122 175.747 176.094 -0.374 0.000 1.104 189 V CA 0.352 62.319 62.300 -0.554 0.000 0.954 189 V CB 2.859 34.037 31.823 -1.076 0.000 1.022 189 V HN 1.346 nan 8.190 nan 0.000 0.427 190 T N 3.326 117.707 114.554 -0.288 0.000 2.772 190 T HA 0.746 5.096 4.350 -0.000 0.000 0.288 190 T C -0.515 174.072 174.700 -0.188 0.000 0.994 190 T CA -0.475 61.509 62.100 -0.194 0.000 0.951 190 T CB 1.043 69.845 68.868 -0.109 0.000 0.933 190 T HN 1.200 nan 8.240 nan 0.000 0.447 191 V N -0.132 119.667 119.914 -0.192 0.000 2.960 191 V HA 0.838 4.958 4.120 -0.000 0.000 0.315 191 V C -2.836 173.217 176.094 -0.068 0.000 1.087 191 V CA -3.373 58.850 62.300 -0.129 0.000 0.982 191 V CB 1.730 33.451 31.823 -0.170 0.000 1.039 191 V HN 0.660 nan 8.190 nan 0.000 0.437 192 P HA 0.147 nan 4.420 nan 0.000 0.265 192 P C 0.534 177.836 177.300 0.002 0.000 1.193 192 P CA 0.260 63.357 63.100 -0.004 0.000 0.765 192 P CB 1.106 32.814 31.700 0.013 0.000 0.823 193 S N 1.557 117.255 115.700 -0.003 0.000 2.481 193 S HA -0.101 4.369 4.470 -0.000 0.000 0.231 193 S C 1.847 176.461 174.600 0.022 0.000 0.996 193 S CA 1.296 59.497 58.200 0.002 0.000 0.942 193 S CB -0.587 62.611 63.200 -0.003 0.000 0.768 193 S HN 0.682 nan 8.310 nan 0.000 0.520 194 S N 1.915 117.629 115.700 0.024 0.000 2.453 194 S HA -0.070 4.400 4.470 -0.000 0.000 0.231 194 S C 1.909 176.537 174.600 0.045 0.000 1.005 194 S CA 0.955 59.173 58.200 0.029 0.000 0.949 194 S CB -0.454 62.759 63.200 0.022 0.000 0.774 194 S HN 0.614 nan 8.310 nan 0.000 0.510 195 S N 1.810 117.551 115.700 0.069 0.000 2.439 195 S HA 0.238 4.707 4.470 -0.000 0.000 0.224 195 S C 0.821 175.514 174.600 0.155 0.000 1.029 195 S CA -0.379 57.884 58.200 0.105 0.000 0.946 195 S CB -0.970 62.320 63.200 0.150 0.000 0.797 195 S HN 0.483 nan 8.310 nan 0.000 0.504 196 L N 2.866 124.184 121.223 0.159 0.000 2.937 196 L HA 0.136 4.476 4.340 -0.000 0.000 0.294 196 L C 1.590 178.538 176.870 0.129 0.000 1.059 196 L CA 0.782 55.727 54.840 0.174 0.000 1.117 196 L CB -1.120 40.988 42.059 0.081 0.000 1.526 196 L HN 0.747 nan 8.230 nan 0.000 0.437 197 G N 1.439 110.320 108.800 0.135 0.000 2.541 197 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.201 197 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.201 197 G C 0.816 175.740 174.900 0.039 0.000 1.026 197 G CA 0.172 45.316 45.100 0.073 0.000 0.687 197 G HN 0.438 nan 8.290 nan 0.000 0.492 198 T N 1.864 116.439 114.554 0.035 0.000 2.612 198 T HA 0.085 4.435 4.350 -0.000 0.000 0.259 198 T C 1.372 176.057 174.700 -0.026 0.000 1.065 198 T CA 1.540 63.646 62.100 0.009 0.000 1.167 198 T CB -0.172 68.707 68.868 0.019 0.000 0.863 198 T HN 0.371 nan 8.240 nan 0.000 0.407 199 Q N 0.752 120.520 119.800 -0.054 0.000 2.526 199 Q HA 0.316 4.656 4.340 -0.000 0.000 0.207 199 Q C -0.037 175.782 176.000 -0.302 0.000 1.078 199 Q CA 0.402 56.081 55.803 -0.206 0.000 1.041 199 Q CB 0.646 29.197 28.738 -0.311 0.000 1.228 199 Q HN 0.293 nan 8.270 nan 0.000 0.603 200 T N 0.092 114.347 114.554 -0.499 0.000 2.893 200 T HA 0.583 4.933 4.350 -0.000 0.000 0.293 200 T C -1.774 172.539 174.700 -0.646 0.000 1.027 200 T CA -0.407 61.464 62.100 -0.382 0.000 0.988 200 T CB 0.399 69.175 68.868 -0.153 0.000 1.043 200 T HN 0.306 nan 8.240 nan 0.000 0.461 201 Y N 4.137 124.515 120.300 0.131 0.000 2.346 201 Y HA 0.662 5.212 4.550 -0.000 0.000 0.332 201 Y C -0.231 175.807 175.900 0.230 0.000 0.985 201 Y CA -1.280 56.966 58.100 0.243 0.000 1.112 201 Y CB 1.432 40.043 38.460 0.252 0.000 1.170 201 Y HN 0.405 nan 8.280 nan 0.000 0.447 202 I N 3.482 124.243 120.570 0.319 0.000 2.534 202 I HA 0.326 4.496 4.170 -0.000 0.000 0.288 202 I C -0.552 175.440 176.117 -0.210 0.000 1.077 202 I CA -1.031 60.305 61.300 0.061 0.000 1.051 202 I CB 1.419 39.418 38.000 -0.002 0.000 1.234 202 I HN 0.750 nan 8.210 nan 0.000 0.425 203 c N 3.493 121.778 118.600 -0.525 0.000 2.322 203 c HA 0.632 5.202 4.570 -0.000 0.000 0.324 203 c C -0.102 173.679 174.090 -0.514 0.000 1.284 203 c CA -0.868 54.851 56.329 -1.017 0.000 1.606 203 c CB -0.434 41.245 42.510 -1.385 0.000 2.251 203 c HN 0.802 nan 8.230 nan 0.000 0.502 204 N N 2.331 120.764 118.700 -0.445 0.000 2.437 204 N HA 0.477 5.217 4.740 -0.000 0.000 0.243 204 N C -0.746 174.622 175.510 -0.236 0.000 1.041 204 N CA -0.422 52.473 53.050 -0.258 0.000 0.940 204 N CB 1.296 39.673 38.487 -0.183 0.000 1.133 204 N HN 0.643 nan 8.380 nan 0.000 0.506 205 V N 2.343 122.139 119.914 -0.196 0.000 2.370 205 V HA 0.255 4.375 4.120 -0.000 0.000 0.279 205 V C 0.058 176.075 176.094 -0.128 0.000 1.029 205 V CA -0.807 61.390 62.300 -0.171 0.000 0.870 205 V CB 0.957 32.675 31.823 -0.176 0.000 0.984 205 V HN 0.738 nan 8.190 nan 0.000 0.451 206 N N 2.784 121.417 118.700 -0.111 0.000 2.407 206 N HA 0.316 5.056 4.740 -0.000 0.000 0.277 206 N C -1.386 174.098 175.510 -0.045 0.000 0.995 206 N CA -0.560 52.445 53.050 -0.075 0.000 0.903 206 N CB 1.127 39.573 38.487 -0.069 0.000 1.218 206 N HN 0.805 nan 8.380 nan 0.000 0.487 207 H N 3.939 122.920 119.070 -0.149 0.000 2.736 207 H HA 0.215 4.771 4.556 -0.000 0.000 0.271 207 H C 0.509 175.784 175.328 -0.088 0.000 1.184 207 H CA -0.621 55.335 56.048 -0.154 0.000 1.378 207 H CB 0.709 30.369 29.762 -0.169 0.000 1.428 207 H HN 0.504 nan 8.280 nan 0.000 0.500 208 K N 3.165 123.449 120.400 -0.194 0.000 2.418 208 K HA 0.108 4.428 4.320 -0.000 0.000 0.195 208 K C -1.298 175.145 176.600 -0.260 0.000 1.035 208 K CA -0.082 56.098 56.287 -0.179 0.000 1.003 208 K CB -0.678 31.759 32.500 -0.106 0.000 0.793 208 K HN 0.421 nan 8.250 nan 0.000 0.494 209 P HA -0.095 nan 4.420 nan 0.000 0.218 209 P C 1.203 178.329 177.300 -0.290 0.000 1.148 209 P CA 1.542 64.420 63.100 -0.371 0.000 0.822 209 P CB 0.033 31.480 31.700 -0.421 0.000 0.784 210 S N -3.068 112.429 115.700 -0.339 0.000 2.539 210 S HA 0.162 4.632 4.470 -0.000 0.000 0.221 210 S C 0.802 175.368 174.600 -0.057 0.000 0.987 210 S CA 0.068 58.211 58.200 -0.094 0.000 0.929 210 S CB -0.887 62.356 63.200 0.073 0.000 0.832 210 S HN -0.010 nan 8.310 nan 0.000 0.492 211 N N 0.817 119.463 118.700 -0.090 0.000 2.741 211 N HA -0.140 4.599 4.740 -0.000 0.000 0.250 211 N C -0.953 174.539 175.510 -0.030 0.000 1.115 211 N CA 1.190 54.208 53.050 -0.055 0.000 0.724 211 N CB -1.897 36.568 38.487 -0.037 0.000 1.090 211 N HN 0.554 nan 8.380 nan 0.000 0.558 212 T N 0.805 115.351 114.554 -0.013 0.000 2.817 212 T HA 0.336 4.686 4.350 -0.000 0.000 0.293 212 T C 0.047 174.734 174.700 -0.023 0.000 0.964 212 T CA -0.130 61.970 62.100 -0.000 0.000 1.085 212 T CB 1.606 70.499 68.868 0.041 0.000 0.921 212 T HN 0.039 nan 8.240 nan 0.000 0.502 213 K N 3.340 123.717 120.400 -0.037 0.000 2.637 213 K HA 0.504 4.824 4.320 -0.000 0.000 0.248 213 K C -1.605 174.960 176.600 -0.060 0.000 0.971 213 K CA -0.478 55.778 56.287 -0.053 0.000 0.858 213 K CB 1.590 34.062 32.500 -0.046 0.000 1.170 213 K HN 0.443 nan 8.250 nan 0.000 0.443 214 V N 2.084 121.950 119.914 -0.081 0.000 2.864 214 V HA 0.503 4.623 4.120 -0.000 0.000 0.314 214 V C -0.873 175.159 176.094 -0.104 0.000 1.073 214 V CA -0.912 61.336 62.300 -0.088 0.000 0.956 214 V CB 2.238 33.996 31.823 -0.108 0.000 1.023 214 V HN 0.596 nan 8.190 nan 0.000 0.435 215 D N 2.044 122.389 120.400 -0.092 0.000 2.402 215 D HA 0.482 5.122 4.640 -0.000 0.000 0.252 215 D C -0.733 175.520 176.300 -0.079 0.000 1.294 215 D CA -0.431 53.510 54.000 -0.098 0.000 0.948 215 D CB 1.606 42.363 40.800 -0.072 0.000 1.202 215 D HN 0.429 nan 8.370 nan 0.000 0.561 216 K N 1.333 121.677 120.400 -0.094 0.000 2.182 216 K HA 0.397 4.717 4.320 -0.000 0.000 0.262 216 K C -0.594 176.002 176.600 -0.006 0.000 0.957 216 K CA -0.744 55.521 56.287 -0.038 0.000 0.842 216 K CB 1.136 33.617 32.500 -0.031 0.000 1.099 216 K HN 0.050 nan 8.250 nan 0.000 0.438 217 K N 3.589 124.013 120.400 0.039 0.000 2.285 217 K HA 0.260 4.579 4.320 -0.000 0.000 0.286 217 K C -1.085 175.596 176.600 0.135 0.000 1.072 217 K CA -0.593 55.746 56.287 0.087 0.000 0.913 217 K CB 0.667 33.207 32.500 0.066 0.000 1.067 217 K HN 0.368 nan 8.250 nan 0.000 0.479 218 V N 5.425 125.469 119.914 0.217 0.000 2.348 218 V HA 0.232 4.352 4.120 -0.000 0.000 0.270 218 V C -0.191 176.043 176.094 0.234 0.000 1.037 218 V CA -0.438 62.004 62.300 0.236 0.000 0.872 218 V CB 0.968 32.990 31.823 0.332 0.000 1.002 218 V HN 0.755 nan 8.190 nan 0.000 0.464 219 E N 4.810 125.108 120.200 0.163 0.000 2.312 219 E HA 0.509 4.859 4.350 -0.000 0.000 0.267 219 E C -2.603 174.059 176.600 0.103 0.000 0.894 219 E CA -2.382 54.107 56.400 0.149 0.000 0.773 219 E CB 1.716 31.490 29.700 0.123 0.000 1.241 219 E HN 0.289 nan 8.360 nan 0.000 0.432 220 P HA -0.177 nan 4.420 nan 0.000 0.268 220 P C -0.569 176.758 177.300 0.045 0.000 1.140 220 P CA 1.135 64.271 63.100 0.059 0.000 0.751 220 P CB 0.378 32.115 31.700 0.062 0.000 0.740 221 K N 1.594 122.013 120.400 0.032 0.000 2.426 221 K HA 0.403 4.723 4.320 -0.000 0.000 0.251 221 K C 0.885 177.496 176.600 0.018 0.000 0.941 221 K CA -0.539 55.763 56.287 0.026 0.000 0.808 221 K CB 1.662 34.176 32.500 0.024 0.000 1.265 221 K HN 0.234 nan 8.250 nan 0.000 0.432 222 S N 1.194 116.903 115.700 0.015 0.000 2.327 222 S HA 0.040 4.510 4.470 -0.000 0.000 0.213 222 S C 0.767 175.371 174.600 0.007 0.000 1.032 222 S CA 0.891 59.098 58.200 0.011 0.000 0.960 222 S CB -0.177 63.030 63.200 0.011 0.000 0.900 222 S HN 0.732 nan 8.310 nan 0.000 0.469 223 C N 0.000 119.304 119.300 0.006 0.000 2.653 223 C HA 0.000 4.460 4.460 -0.000 0.000 0.325 223 C CA 0.000 59.019 59.018 0.002 0.000 1.963 223 C CB 0.000 27.741 27.740 0.001 0.000 2.134 223 C HN 0.000 nan 8.230 nan 0.000 0.568