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 1um6_1_L DATA FIRST_RESID 2 DATA SEQUENCE LDIQMTQSPS SLSASLGERV SLTcRASQEI SGYLYWLQQK PDGTIKRLIY DATA SEQUENCE AGSTLDSGVP KRFSGSRSGS DYSLTISSLE SEDFADYYcL QYASYPRTFG DATA SEQUENCE GGTKVEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGECGAGA 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 2 L HA 0.000 nan 4.340 nan 0.000 0.249 2 L C 0.000 176.872 176.870 0.004 0.000 1.165 2 L CA 0.000 54.843 54.840 0.005 0.000 0.813 2 L CB 0.000 42.063 42.059 0.007 0.000 0.961 3 D N 1.137 121.538 120.400 0.002 0.000 4.844 3 D HA -0.102 4.538 4.640 -0.001 0.000 0.239 3 D C -0.893 175.401 176.300 -0.009 0.000 1.115 3 D CA 0.674 54.673 54.000 -0.002 0.000 1.241 3 D CB -0.371 40.433 40.800 0.006 0.000 0.748 3 D HN 0.379 nan 8.370 nan 0.000 0.368 4 I N 1.695 122.249 120.570 -0.026 0.000 2.517 4 I HA 0.024 4.193 4.170 -0.001 0.000 0.285 4 I C 1.011 177.111 176.117 -0.029 0.000 1.106 4 I CA 0.026 61.306 61.300 -0.033 0.000 1.402 4 I CB 0.725 38.688 38.000 -0.062 0.000 1.399 4 I HN 0.261 nan 8.210 nan 0.000 0.535 5 Q N 6.927 126.720 119.800 -0.011 0.000 2.256 5 Q HA 0.370 4.709 4.340 -0.001 0.000 0.254 5 Q C -0.936 175.064 176.000 0.000 0.000 0.916 5 Q CA -0.191 55.614 55.803 0.003 0.000 0.932 5 Q CB 1.076 29.824 28.738 0.017 0.000 1.207 5 Q HN 0.412 nan 8.270 nan 0.000 0.426 6 M N 3.367 122.970 119.600 0.005 0.000 2.047 6 M HA 0.285 4.765 4.480 -0.001 0.000 0.342 6 M C -0.856 175.471 176.300 0.045 0.000 1.058 6 M CA -0.233 55.069 55.300 0.003 0.000 0.991 6 M CB 0.851 33.434 32.600 -0.029 0.000 1.474 6 M HN 0.499 nan 8.290 nan 0.000 0.419 7 T N 3.455 118.043 114.554 0.056 0.000 2.762 7 T HA 0.338 4.687 4.350 -0.001 0.000 0.303 7 T C 0.064 174.824 174.700 0.100 0.000 0.977 7 T CA -0.298 61.847 62.100 0.074 0.000 0.961 7 T CB 0.842 69.750 68.868 0.067 0.000 0.944 7 T HN 0.527 nan 8.240 nan 0.000 0.481 8 Q N 2.657 122.525 119.800 0.114 0.000 2.256 8 Q HA 0.613 4.953 4.340 -0.001 0.000 0.257 8 Q C -0.783 175.295 176.000 0.129 0.000 0.936 8 Q CA -0.613 55.282 55.803 0.153 0.000 0.903 8 Q CB 0.916 29.759 28.738 0.175 0.000 1.263 8 Q HN 0.781 nan 8.270 nan 0.000 0.440 9 S N 3.151 118.935 115.700 0.139 0.000 2.537 9 S HA 0.691 5.160 4.470 -0.001 0.000 0.270 9 S C -2.909 171.742 174.600 0.085 0.000 1.142 9 S CA -1.244 57.013 58.200 0.095 0.000 0.870 9 S CB 2.045 65.292 63.200 0.077 0.000 1.112 9 S HN 0.513 nan 8.310 nan 0.000 0.466 10 P HA 0.344 nan 4.420 nan 0.000 0.278 10 P C 0.684 178.011 177.300 0.045 0.000 1.266 10 P CA -0.524 62.604 63.100 0.046 0.000 0.807 10 P CB 1.597 33.315 31.700 0.031 0.000 1.094 11 S N 0.471 116.196 115.700 0.040 0.000 2.383 11 S HA -0.024 4.446 4.470 -0.001 0.000 0.227 11 S C 0.860 175.473 174.600 0.021 0.000 1.026 11 S CA 1.154 59.372 58.200 0.031 0.000 0.981 11 S CB -0.561 62.660 63.200 0.035 0.000 0.818 11 S HN 0.703 nan 8.310 nan 0.000 0.472 12 S N 0.586 116.303 115.700 0.028 0.000 2.538 12 S HA 0.748 5.217 4.470 -0.001 0.000 0.288 12 S C -1.276 173.344 174.600 0.033 0.000 1.108 12 S CA -0.889 57.330 58.200 0.032 0.000 0.971 12 S CB 1.849 65.075 63.200 0.043 0.000 1.041 12 S HN 0.260 nan 8.310 nan 0.000 0.483 13 L N 1.898 123.142 121.223 0.034 0.000 2.436 13 L HA 0.799 5.139 4.340 -0.001 0.000 0.268 13 L C -0.574 176.326 176.870 0.049 0.000 0.974 13 L CA -0.062 54.795 54.840 0.028 0.000 0.826 13 L CB 2.102 44.161 42.059 0.000 0.000 1.291 13 L HN 0.950 nan 8.230 nan 0.000 0.406 14 S N 3.661 119.392 115.700 0.053 0.000 2.503 14 S HA 1.005 5.475 4.470 -0.001 0.000 0.301 14 S C -0.958 173.671 174.600 0.049 0.000 1.087 14 S CA 0.246 58.491 58.200 0.075 0.000 1.042 14 S CB 1.350 64.605 63.200 0.092 0.000 1.043 14 S HN 1.239 nan 8.310 nan 0.000 0.489 15 A N 2.821 125.671 122.820 0.050 0.000 2.594 15 A HA 0.680 5.000 4.320 -0.001 0.000 0.296 15 A C -0.484 177.106 177.584 0.010 0.000 1.061 15 A CA -0.740 51.309 52.037 0.019 0.000 0.689 15 A CB 1.120 20.115 19.000 -0.008 0.000 1.280 15 A HN 0.746 nan 8.150 nan 0.000 0.406 16 S N 0.792 116.489 115.700 -0.006 0.000 2.572 16 S HA 0.415 4.885 4.470 -0.001 0.000 0.279 16 S C 0.486 175.062 174.600 -0.040 0.000 1.341 16 S CA -0.376 57.808 58.200 -0.026 0.000 1.043 16 S CB 0.188 63.373 63.200 -0.025 0.000 0.887 16 S HN 0.541 nan 8.310 nan 0.000 0.516 17 L N 1.935 123.124 121.223 -0.057 0.000 2.506 17 L HA 0.228 4.568 4.340 -0.001 0.000 0.281 17 L C 1.624 178.462 176.870 -0.054 0.000 1.228 17 L CA 0.815 55.620 54.840 -0.057 0.000 0.850 17 L CB -0.211 41.806 42.059 -0.071 0.000 1.110 17 L HN 1.058 nan 8.230 nan 0.000 0.496 18 G N 0.933 109.698 108.800 -0.058 0.000 2.205 18 G HA2 -0.208 3.751 3.960 -0.001 0.000 0.261 18 G HA3 -0.208 3.751 3.960 -0.001 0.000 0.261 18 G C 0.328 175.189 174.900 -0.066 0.000 0.980 18 G CA -0.172 44.891 45.100 -0.061 0.000 0.632 18 G HN 0.554 nan 8.290 nan 0.000 0.533 19 E N 0.100 120.261 120.200 -0.065 0.000 2.342 19 E HA 0.451 4.801 4.350 -0.001 0.000 0.257 19 E C 0.642 177.188 176.600 -0.090 0.000 1.150 19 E CA -0.620 55.740 56.400 -0.066 0.000 0.926 19 E CB 0.792 30.461 29.700 -0.053 0.000 1.074 19 E HN 0.501 nan 8.360 nan 0.000 0.449 20 R N 0.642 121.088 120.500 -0.090 0.000 2.294 20 R HA 0.454 4.793 4.340 -0.001 0.000 0.319 20 R C -1.024 175.208 176.300 -0.112 0.000 0.984 20 R CA -0.407 55.624 56.100 -0.114 0.000 0.861 20 R CB 0.934 31.174 30.300 -0.101 0.000 1.104 20 R HN 0.248 nan 8.270 nan 0.000 0.451 21 V N 2.720 122.547 119.914 -0.145 0.000 3.001 21 V HA 0.630 4.750 4.120 -0.001 0.000 0.314 21 V C -1.281 174.709 176.094 -0.172 0.000 1.099 21 V CA -0.388 61.829 62.300 -0.139 0.000 0.989 21 V CB 2.521 34.262 31.823 -0.137 0.000 1.040 21 V HN 0.887 nan 8.190 nan 0.000 0.434 22 S N 3.842 119.453 115.700 -0.148 0.000 2.541 22 S HA 0.834 5.304 4.470 -0.001 0.000 0.280 22 S C -1.710 172.801 174.600 -0.149 0.000 1.112 22 S CA -0.482 57.617 58.200 -0.168 0.000 0.925 22 S CB 1.448 64.576 63.200 -0.121 0.000 1.067 22 S HN 0.519 nan 8.310 nan 0.000 0.479 23 L N 3.420 124.516 121.223 -0.211 0.000 2.346 23 L HA 0.655 4.994 4.340 -0.001 0.000 0.276 23 L C 0.354 177.222 176.870 -0.004 0.000 1.006 23 L CA -0.299 54.467 54.840 -0.123 0.000 0.817 23 L CB 1.982 43.919 42.059 -0.205 0.000 1.272 23 L HN 0.810 nan 8.230 nan 0.000 0.421 24 T N -1.704 112.943 114.554 0.155 0.000 2.885 24 T HA 0.644 4.994 4.350 -0.001 0.000 0.285 24 T C -0.669 174.255 174.700 0.374 0.000 1.019 24 T CA -0.746 61.510 62.100 0.259 0.000 1.010 24 T CB 1.651 70.608 68.868 0.148 0.000 1.022 24 T HN 0.636 nan 8.240 nan 0.000 0.466 25 c N 3.233 122.081 118.600 0.414 0.000 2.432 25 c HA 0.709 5.278 4.570 -0.001 0.000 0.334 25 c C -0.197 174.034 174.090 0.234 0.000 1.155 25 c CA -0.685 55.807 56.329 0.273 0.000 1.335 25 c CB 0.297 42.880 42.510 0.122 0.000 1.964 25 c HN 1.121 nan 8.230 nan 0.000 0.444 26 R N 4.284 124.879 120.500 0.158 0.000 2.338 26 R HA 0.702 5.041 4.340 -0.001 0.000 0.317 26 R C -0.233 176.128 176.300 0.101 0.000 0.968 26 R CA -0.114 56.072 56.100 0.145 0.000 0.849 26 R CB 1.320 31.682 30.300 0.104 0.000 1.128 26 R HN 0.890 nan 8.270 nan 0.000 0.448 27 A N 2.443 125.336 122.820 0.121 0.000 2.301 27 A HA 0.210 4.530 4.320 -0.001 0.000 0.298 27 A C 0.943 178.557 177.584 0.051 0.000 1.185 27 A CA -0.408 51.663 52.037 0.057 0.000 0.830 27 A CB 1.042 20.073 19.000 0.052 0.000 1.112 27 A HN 0.951 nan 8.150 nan 0.000 0.508 28 S N 1.665 117.380 115.700 0.025 0.000 2.522 28 S HA 0.045 4.514 4.470 -0.001 0.000 0.227 28 S C 0.575 175.186 174.600 0.019 0.000 0.986 28 S CA 0.679 58.893 58.200 0.023 0.000 0.929 28 S CB -0.178 63.031 63.200 0.015 0.000 0.769 28 S HN 0.768 nan 8.310 nan 0.000 0.529 29 Q N 0.076 119.885 119.800 0.015 0.000 2.501 29 Q HA 0.458 4.797 4.340 -0.001 0.000 0.288 29 Q C -1.534 174.479 176.000 0.020 0.000 1.051 29 Q CA -0.950 54.860 55.803 0.012 0.000 0.788 29 Q CB 1.328 30.065 28.738 -0.002 0.000 1.469 29 Q HN 0.215 nan 8.270 nan 0.000 0.416 30 E N 1.610 121.823 120.200 0.021 0.000 2.415 30 E HA 0.019 4.368 4.350 -0.001 0.000 0.263 30 E C -0.061 176.548 176.600 0.016 0.000 0.995 30 E CA 0.460 56.879 56.400 0.031 0.000 0.915 30 E CB 0.300 30.013 29.700 0.022 0.000 0.951 30 E HN 0.598 nan 8.360 nan 0.000 0.449 31 I N 0.108 120.689 120.570 0.020 0.000 4.240 31 I HA 0.290 4.459 4.170 -0.001 0.000 0.331 31 I C -0.018 176.077 176.117 -0.036 0.000 1.381 31 I CA -0.489 60.793 61.300 -0.030 0.000 1.136 31 I CB 0.109 38.017 38.000 -0.153 0.000 1.137 31 I HN 0.338 nan 8.210 nan 0.000 0.411 32 S N 2.082 117.759 115.700 -0.038 0.000 3.521 32 S HA -0.193 4.277 4.470 -0.001 0.000 0.362 32 S C 1.417 175.772 174.600 -0.409 0.000 1.044 32 S CA 1.017 59.110 58.200 -0.179 0.000 1.091 32 S CB -1.876 61.211 63.200 -0.189 0.000 0.908 32 S HN 1.422 nan 8.310 nan 0.000 0.473 33 G N -0.759 107.959 108.800 -0.136 0.000 2.184 33 G HA2 -0.367 3.593 3.960 -0.001 0.000 0.264 33 G HA3 -0.367 3.593 3.960 -0.001 0.000 0.264 33 G C -0.079 174.640 174.900 -0.301 0.000 0.975 33 G CA 0.391 45.436 45.100 -0.091 0.000 0.642 33 G HN 0.708 nan 8.290 nan 0.000 0.536 34 Y N 0.071 120.166 120.300 -0.340 0.000 2.851 34 Y HA 0.602 5.152 4.550 -0.001 0.000 0.369 34 Y C 0.941 176.308 175.900 -0.888 0.000 1.226 34 Y CA -0.472 57.108 58.100 -0.865 0.000 1.949 34 Y CB -0.138 37.675 38.460 -1.078 0.000 2.059 34 Y HN 0.391 nan 8.280 nan 0.000 0.420 35 L N 0.915 121.967 121.223 -0.285 0.000 2.334 35 L HA 0.564 4.904 4.340 -0.001 0.000 0.276 35 L C -1.455 175.529 176.870 0.190 0.000 1.014 35 L CA -1.080 53.619 54.840 -0.236 0.000 0.815 35 L CB 1.589 43.238 42.059 -0.684 0.000 1.268 35 L HN 0.237 nan 8.230 nan 0.000 0.428 36 Y N 3.182 123.470 120.300 -0.019 0.000 2.409 36 Y HA 0.516 5.066 4.550 -0.000 0.000 0.343 36 Y C -1.706 174.115 175.900 -0.131 0.000 0.973 36 Y CA -0.898 57.245 58.100 0.071 0.000 1.064 36 Y CB 1.517 40.033 38.460 0.093 0.000 1.207 36 Y HN 0.584 nan 8.280 nan 0.000 0.452 37 W N 8.094 129.440 121.300 0.076 0.000 2.587 37 W HA 0.627 5.287 4.660 -0.000 0.000 0.324 37 W C -1.454 175.101 176.519 0.060 0.000 1.040 37 W CA -0.808 56.626 57.345 0.149 0.000 1.222 37 W CB 1.817 31.342 29.460 0.109 0.000 1.381 37 W HN 0.515 nan 8.180 nan 0.000 0.483 38 L N 0.400 121.933 121.223 0.517 0.000 2.350 38 L HA 0.677 5.017 4.340 -0.001 0.000 0.260 38 L C -0.810 176.238 176.870 0.296 0.000 1.015 38 L CA -1.294 53.764 54.840 0.363 0.000 0.821 38 L CB 1.800 44.147 42.059 0.480 0.000 1.370 38 L HN 0.462 nan 8.230 nan 0.000 0.416 39 Q N 1.323 121.174 119.800 0.086 0.000 2.333 39 Q HA 0.456 4.796 4.340 -0.001 0.000 0.267 39 Q C -1.493 174.430 176.000 -0.128 0.000 1.012 39 Q CA -0.546 55.147 55.803 -0.183 0.000 0.824 39 Q CB 1.909 30.512 28.738 -0.225 0.000 1.290 39 Q HN 0.837 nan 8.270 nan 0.000 0.449 40 Q N 3.974 123.662 119.800 -0.186 0.000 2.363 40 Q HA 0.297 4.637 4.340 -0.001 0.000 0.265 40 Q C -1.031 174.893 176.000 -0.126 0.000 1.032 40 Q CA -0.702 55.054 55.803 -0.078 0.000 0.746 40 Q CB 1.083 29.841 28.738 0.033 0.000 1.237 40 Q HN 0.452 nan 8.270 nan 0.000 0.475 41 K N 3.565 123.918 120.400 -0.078 0.000 2.168 41 K HA 0.151 4.470 4.320 -0.001 0.000 0.258 41 K C -1.897 174.705 176.600 0.003 0.000 1.010 41 K CA -1.651 54.614 56.287 -0.037 0.000 0.929 41 K CB 0.516 33.018 32.500 0.003 0.000 0.998 41 K HN 0.429 nan 8.250 nan 0.000 0.479 42 P HA -0.206 nan 4.420 nan 0.000 0.217 42 P C 0.514 177.850 177.300 0.059 0.000 1.148 42 P CA 1.473 64.627 63.100 0.091 0.000 0.834 42 P CB 0.106 31.914 31.700 0.180 0.000 0.783 43 D N -1.891 118.536 120.400 0.045 0.000 2.324 43 D HA 0.043 4.683 4.640 -0.001 0.000 0.235 43 D C 1.428 177.738 176.300 0.016 0.000 1.095 43 D CA 0.670 54.688 54.000 0.030 0.000 0.871 43 D CB -0.821 39.995 40.800 0.027 0.000 0.906 43 D HN 0.262 nan 8.370 nan 0.000 0.522 44 G N -0.203 108.604 108.800 0.011 0.000 2.241 44 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.244 44 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.244 44 G C 0.527 175.421 174.900 -0.010 0.000 0.998 44 G CA 0.237 45.335 45.100 -0.003 0.000 0.621 44 G HN 0.460 nan 8.290 nan 0.000 0.519 45 T N 1.801 116.352 114.554 -0.005 0.000 2.871 45 T HA 0.421 4.771 4.350 -0.001 0.000 0.296 45 T C 0.564 175.258 174.700 -0.011 0.000 0.998 45 T CA 0.656 62.752 62.100 -0.006 0.000 1.162 45 T CB 0.850 69.718 68.868 -0.001 0.000 0.947 45 T HN 0.376 nan 8.240 nan 0.000 0.536 46 I N 4.130 124.698 120.570 -0.004 0.000 2.474 46 I HA 0.487 4.657 4.170 -0.001 0.000 0.294 46 I C 0.123 176.256 176.117 0.026 0.000 1.005 46 I CA -0.861 60.445 61.300 0.011 0.000 1.113 46 I CB 1.577 39.586 38.000 0.015 0.000 1.289 46 I HN 0.616 nan 8.210 nan 0.000 0.436 47 K N 5.527 125.946 120.400 0.032 0.000 2.502 47 K HA 0.555 4.875 4.320 -0.001 0.000 0.257 47 K C -0.929 175.693 176.600 0.038 0.000 0.938 47 K CA -1.077 55.225 56.287 0.026 0.000 0.819 47 K CB 2.230 34.721 32.500 -0.015 0.000 1.333 47 K HN 0.460 nan 8.250 nan 0.000 0.434 48 R N 2.803 123.319 120.500 0.027 0.000 2.442 48 R HA 0.157 4.497 4.340 -0.001 0.000 0.291 48 R C -0.079 176.146 176.300 -0.125 0.000 1.069 48 R CA -0.111 55.934 56.100 -0.093 0.000 1.022 48 R CB 0.388 30.621 30.300 -0.112 0.000 0.976 48 R HN 0.871 nan 8.270 nan 0.000 0.443 49 L N 4.259 125.388 121.223 -0.155 0.000 2.453 49 L HA 0.334 4.673 4.340 -0.001 0.000 0.190 49 L C 0.446 177.291 176.870 -0.041 0.000 1.093 49 L CA 0.251 55.012 54.840 -0.133 0.000 0.834 49 L CB 0.291 42.273 42.059 -0.129 0.000 1.090 49 L HN 0.570 nan 8.230 nan 0.000 0.489 50 I N -0.990 119.580 120.570 0.000 0.000 2.769 50 I HA 0.301 4.471 4.170 -0.001 0.000 0.298 50 I C -1.432 174.726 176.117 0.068 0.000 1.128 50 I CA -0.889 60.456 61.300 0.077 0.000 1.031 50 I CB 2.528 40.660 38.000 0.220 0.000 1.235 50 I HN -0.014 nan 8.210 nan 0.000 0.423 51 Y N 2.941 123.254 120.300 0.020 0.000 2.588 51 Y HA 0.741 5.291 4.550 -0.001 0.000 0.343 51 Y C 0.191 176.225 175.900 0.224 0.000 1.065 51 Y CA -1.066 57.106 58.100 0.119 0.000 1.038 51 Y CB 1.580 40.068 38.460 0.046 0.000 1.297 51 Y HN 0.780 nan 8.280 nan 0.000 0.467 52 A N 1.150 124.247 122.820 0.461 0.000 2.925 52 A HA 0.089 4.408 4.320 -0.001 0.000 0.265 52 A C 1.872 179.525 177.584 0.114 0.000 1.419 52 A CA 1.689 53.878 52.037 0.252 0.000 0.807 52 A CB -2.363 16.712 19.000 0.124 0.000 1.043 52 A HN 2.941 nan 8.150 nan 0.000 0.600 53 G N -1.877 107.035 108.800 0.186 0.000 2.746 53 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.236 53 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.236 53 G C 1.496 176.531 174.900 0.226 0.000 1.172 53 G CA 2.030 47.288 45.100 0.263 0.000 0.736 53 G HN 2.492 nan 8.290 nan 0.000 0.519 54 S N -1.445 114.306 115.700 0.084 0.000 2.817 54 S HA 0.430 4.900 4.470 -0.001 0.000 0.262 54 S C 0.285 174.848 174.600 -0.061 0.000 1.051 54 S CA 1.001 59.222 58.200 0.035 0.000 1.185 54 S CB 0.705 63.918 63.200 0.023 0.000 1.152 54 S HN 0.630 nan 8.310 nan 0.000 0.653 55 T N 3.735 118.171 114.554 -0.196 0.000 2.794 55 T HA 0.495 4.844 4.350 -0.001 0.000 0.296 55 T C -0.506 174.006 174.700 -0.313 0.000 0.949 55 T CA -0.217 61.669 62.100 -0.357 0.000 1.101 55 T CB 0.958 69.374 68.868 -0.754 0.000 0.905 55 T HN 0.330 nan 8.240 nan 0.000 0.516 56 L N 4.226 125.367 121.223 -0.136 0.000 2.305 56 L HA 0.295 4.634 4.340 -0.001 0.000 0.281 56 L C 0.439 177.335 176.870 0.043 0.000 1.085 56 L CA -0.349 54.476 54.840 -0.024 0.000 0.813 56 L CB 0.660 42.731 42.059 0.021 0.000 1.157 56 L HN 0.565 nan 8.230 nan 0.000 0.436 57 D N 2.603 123.063 120.400 0.099 0.000 2.455 57 D HA -0.065 4.575 4.640 -0.001 0.000 0.241 57 D C 0.600 176.956 176.300 0.093 0.000 1.138 57 D CA 0.273 54.363 54.000 0.150 0.000 0.877 57 D CB 1.367 42.213 40.800 0.077 0.000 1.187 57 D HN 0.758 nan 8.370 nan 0.000 0.451 58 S N 2.540 118.299 115.700 0.098 0.000 2.419 58 S HA -0.112 4.358 4.470 -0.001 0.000 0.235 58 S C 1.720 176.350 174.600 0.050 0.000 1.019 58 S CA 1.100 59.340 58.200 0.068 0.000 0.982 58 S CB 0.044 63.282 63.200 0.063 0.000 0.789 58 S HN 0.727 nan 8.310 nan 0.000 0.490 59 G N 0.474 109.300 108.800 0.042 0.000 2.985 59 G HA2 0.257 4.216 3.960 -0.001 0.000 0.209 59 G HA3 0.257 4.216 3.960 -0.001 0.000 0.209 59 G C 0.242 175.162 174.900 0.034 0.000 1.165 59 G CA -0.082 45.037 45.100 0.033 0.000 0.776 59 G HN 0.323 nan 8.290 nan 0.000 0.541 60 V N 2.653 122.589 119.914 0.036 0.000 2.481 60 V HA 0.317 4.437 4.120 -0.001 0.000 0.286 60 V C -1.634 174.533 176.094 0.121 0.000 1.042 60 V CA -1.892 60.436 62.300 0.045 0.000 0.928 60 V CB 1.873 33.674 31.823 -0.036 0.000 0.986 60 V HN 0.096 nan 8.190 nan 0.000 0.462 61 P HA 0.098 nan 4.420 nan 0.000 0.269 61 P C 0.108 177.522 177.300 0.189 0.000 1.215 61 P CA -0.484 62.724 63.100 0.181 0.000 0.780 61 P CB 0.705 32.516 31.700 0.185 0.000 0.898 62 K N 2.692 123.147 120.400 0.092 0.000 2.442 62 K HA -0.149 4.171 4.320 -0.001 0.000 0.199 62 K C 1.606 178.212 176.600 0.009 0.000 1.044 62 K CA 1.439 57.757 56.287 0.052 0.000 0.941 62 K CB -0.597 31.914 32.500 0.019 0.000 0.759 62 K HN 0.311 nan 8.250 nan 0.000 0.472 63 R N -0.109 120.369 120.500 -0.037 0.000 2.152 63 R HA -0.001 4.339 4.340 -0.001 0.000 0.232 63 R C -0.028 176.071 176.300 -0.334 0.000 1.117 63 R CA 0.570 56.538 56.100 -0.219 0.000 0.981 63 R CB -0.394 29.697 30.300 -0.349 0.000 0.870 63 R HN 0.197 nan 8.270 nan 0.000 0.451 64 F N 0.294 120.213 119.950 -0.052 0.000 2.410 64 F HA 0.230 4.756 4.527 -0.001 0.000 0.348 64 F C 0.575 176.326 175.800 -0.081 0.000 1.106 64 F CA -0.123 57.830 58.000 -0.079 0.000 1.163 64 F CB 1.577 40.550 39.000 -0.046 0.000 1.129 64 F HN -0.225 nan 8.300 nan 0.000 0.516 65 S N 1.483 117.204 115.700 0.034 0.000 2.569 65 S HA 0.868 5.338 4.470 -0.001 0.000 0.280 65 S C -0.561 174.010 174.600 -0.049 0.000 1.111 65 S CA -0.564 57.630 58.200 -0.011 0.000 0.887 65 S CB 1.625 64.795 63.200 -0.049 0.000 1.095 65 S HN 0.912 nan 8.310 nan 0.000 0.476 66 G N 1.290 110.085 108.800 -0.008 0.000 2.542 66 G HA2 0.687 4.647 3.960 -0.001 0.000 0.311 66 G HA3 0.687 4.647 3.960 -0.001 0.000 0.311 66 G C -0.901 174.036 174.900 0.062 0.000 1.298 66 G CA -0.414 44.706 45.100 0.035 0.000 0.973 66 G HN 1.172 nan 8.290 nan 0.000 0.487 67 S N 0.505 116.264 115.700 0.098 0.000 2.638 67 S HA 0.826 5.296 4.470 -0.001 0.000 0.274 67 S C -0.927 173.700 174.600 0.045 0.000 1.157 67 S CA -1.043 57.188 58.200 0.051 0.000 0.826 67 S CB 2.516 65.713 63.200 -0.005 0.000 1.139 67 S HN 0.904 nan 8.310 nan 0.000 0.474 68 R N 0.201 120.650 120.500 -0.086 0.000 2.621 68 R HA 0.633 4.972 4.340 -0.001 0.000 0.284 68 R C -1.676 174.472 176.300 -0.253 0.000 0.998 68 R CA -0.349 55.558 56.100 -0.322 0.000 0.895 68 R CB 1.982 31.988 30.300 -0.489 0.000 1.195 68 R HN 1.018 nan 8.270 nan 0.000 0.450 69 S N 2.319 117.851 115.700 -0.279 0.000 2.389 69 S HA 0.528 4.998 4.470 -0.001 0.000 0.201 69 S C 0.478 174.976 174.600 -0.171 0.000 1.422 69 S CA -0.007 58.092 58.200 -0.168 0.000 1.216 69 S CB 1.240 64.381 63.200 -0.098 0.000 1.130 69 S HN 1.196 nan 8.310 nan 0.000 0.465 70 G N 3.195 111.893 108.800 -0.171 0.000 2.559 70 G HA2 -0.310 3.650 3.960 -0.001 0.000 0.282 70 G HA3 -0.310 3.650 3.960 -0.001 0.000 0.282 70 G C 0.780 175.593 174.900 -0.145 0.000 1.177 70 G CA 0.190 45.219 45.100 -0.119 0.000 0.960 70 G HN 1.250 nan 8.290 nan 0.000 0.540 71 S N 1.851 117.513 115.700 -0.063 0.000 2.557 71 S HA 0.298 4.768 4.470 -0.001 0.000 0.223 71 S C -0.096 174.550 174.600 0.077 0.000 0.969 71 S CA 0.215 58.439 58.200 0.039 0.000 0.927 71 S CB 0.201 63.442 63.200 0.068 0.000 0.806 71 S HN 0.520 nan 8.310 nan 0.000 0.489 72 D N 1.098 121.459 120.400 -0.066 0.000 2.198 72 D HA 0.357 4.997 4.640 -0.001 0.000 0.245 72 D C -1.043 175.184 176.300 -0.121 0.000 1.079 72 D CA 0.002 54.011 54.000 0.014 0.000 0.854 72 D CB 1.013 41.816 40.800 0.004 0.000 1.148 72 D HN 0.176 nan 8.370 nan 0.000 0.456 73 Y N 0.225 120.609 120.300 0.141 0.000 2.409 73 Y HA 0.365 4.915 4.550 -0.001 0.000 0.343 73 Y C 0.370 176.492 175.900 0.370 0.000 0.973 73 Y CA -0.664 57.575 58.100 0.231 0.000 1.064 73 Y CB 2.285 40.880 38.460 0.226 0.000 1.207 73 Y HN 0.135 nan 8.280 nan 0.000 0.452 74 S N 2.749 118.697 115.700 0.414 0.000 2.548 74 S HA 0.693 5.162 4.470 -0.001 0.000 0.286 74 S C -1.997 172.517 174.600 -0.144 0.000 1.098 74 S CA -0.572 57.739 58.200 0.184 0.000 0.930 74 S CB 0.981 64.206 63.200 0.041 0.000 1.070 74 S HN 0.565 nan 8.310 nan 0.000 0.480 75 L N 3.936 124.744 121.223 -0.692 0.000 2.313 75 L HA 0.741 5.081 4.340 -0.001 0.000 0.283 75 L C -0.652 175.917 176.870 -0.502 0.000 1.013 75 L CA 0.348 54.622 54.840 -0.944 0.000 0.816 75 L CB 1.688 42.673 42.059 -1.789 0.000 1.236 75 L HN 0.636 nan 8.230 nan 0.000 0.419 76 T N 6.515 120.876 114.554 -0.320 0.000 2.812 76 T HA 0.578 4.927 4.350 -0.001 0.000 0.282 76 T C -0.247 174.297 174.700 -0.260 0.000 0.990 76 T CA -0.128 61.822 62.100 -0.249 0.000 0.960 76 T CB 0.921 69.686 68.868 -0.172 0.000 0.948 76 T HN 0.439 nan 8.240 nan 0.000 0.438 77 I N 3.295 123.672 120.570 -0.321 0.000 2.371 77 I HA 0.168 4.338 4.170 -0.001 0.000 0.282 77 I C 1.669 177.591 176.117 -0.325 0.000 1.031 77 I CA -0.509 60.515 61.300 -0.461 0.000 1.180 77 I CB 1.500 39.190 38.000 -0.516 0.000 1.336 77 I HN 0.765 nan 8.210 nan 0.000 0.467 78 S N 3.390 118.917 115.700 -0.288 0.000 2.356 78 S HA -0.064 4.406 4.470 -0.001 0.000 0.223 78 S C 0.836 175.332 174.600 -0.173 0.000 1.032 78 S CA 0.611 58.694 58.200 -0.194 0.000 1.005 78 S CB -0.084 63.023 63.200 -0.155 0.000 0.867 78 S HN 0.553 nan 8.310 nan 0.000 0.449 79 S N 1.585 117.166 115.700 -0.199 0.000 2.718 79 S HA 0.477 4.946 4.470 -0.001 0.000 0.294 79 S C -0.544 173.959 174.600 -0.162 0.000 1.157 79 S CA -0.675 57.435 58.200 -0.150 0.000 1.121 79 S CB 1.049 64.179 63.200 -0.117 0.000 1.015 79 S HN 0.412 nan 8.310 nan 0.000 0.479 80 L N 3.717 124.858 121.223 -0.136 0.000 2.540 80 L HA 0.138 4.477 4.340 -0.001 0.000 0.276 80 L C 0.197 177.027 176.870 -0.066 0.000 1.212 80 L CA 0.549 55.325 54.840 -0.107 0.000 0.893 80 L CB 0.304 42.319 42.059 -0.073 0.000 1.138 80 L HN 0.544 nan 8.230 nan 0.000 0.491 81 E N 2.013 122.192 120.200 -0.035 0.000 2.299 81 E HA 0.241 4.591 4.350 -0.001 0.000 0.265 81 E C 0.475 177.094 176.600 0.031 0.000 0.911 81 E CA -0.549 55.847 56.400 -0.008 0.000 0.789 81 E CB 1.844 31.545 29.700 0.002 0.000 1.246 81 E HN 0.466 nan 8.360 nan 0.000 0.427 82 S N 0.982 116.692 115.700 0.015 0.000 2.383 82 S HA -0.221 4.249 4.470 -0.001 0.000 0.229 82 S C 1.438 176.090 174.600 0.087 0.000 1.030 82 S CA 1.858 60.072 58.200 0.023 0.000 1.002 82 S CB -0.157 63.027 63.200 -0.028 0.000 0.829 82 S HN 0.618 nan 8.310 nan 0.000 0.467 83 E N 1.009 121.260 120.200 0.086 0.000 2.401 83 E HA -0.167 4.183 4.350 -0.001 0.000 0.199 83 E C 0.327 177.040 176.600 0.189 0.000 1.023 83 E CA 1.084 57.556 56.400 0.121 0.000 0.859 83 E CB -0.218 29.544 29.700 0.102 0.000 0.780 83 E HN 0.369 nan 8.360 nan 0.000 0.523 84 D N 0.494 121.021 120.400 0.211 0.000 2.340 84 D HA -0.004 4.635 4.640 -0.001 0.000 0.220 84 D C -0.184 176.311 176.300 0.325 0.000 1.039 84 D CA 0.032 54.214 54.000 0.303 0.000 0.866 84 D CB -0.270 40.667 40.800 0.229 0.000 0.913 84 D HN 0.175 nan 8.370 nan 0.000 0.523 85 F N 1.886 121.912 119.950 0.127 0.000 2.557 85 F HA 0.288 4.815 4.527 -0.001 0.000 0.384 85 F C 0.306 176.156 175.800 0.082 0.000 1.057 85 F CA -0.146 57.915 58.000 0.102 0.000 1.169 85 F CB 0.107 39.125 39.000 0.031 0.000 1.070 85 F HN -0.027 nan 8.300 nan 0.000 0.554 86 A N 4.355 126.892 122.820 -0.473 0.000 2.415 86 A HA 0.395 4.714 4.320 -0.001 0.000 0.294 86 A C -1.798 175.507 177.584 -0.465 0.000 1.019 86 A CA -1.039 50.722 52.037 -0.460 0.000 0.603 86 A CB 0.393 19.175 19.000 -0.363 0.000 1.382 86 A HN 0.461 nan 8.150 nan 0.000 0.483 87 D N 0.039 120.179 120.400 -0.434 0.000 2.163 87 D HA 0.648 5.288 4.640 -0.001 0.000 0.248 87 D C -1.434 174.568 176.300 -0.496 0.000 1.035 87 D CA 0.683 54.480 54.000 -0.338 0.000 0.872 87 D CB 0.947 41.626 40.800 -0.202 0.000 1.183 87 D HN 0.343 nan 8.370 nan 0.000 0.445 88 Y N 0.947 121.137 120.300 -0.184 0.000 2.393 88 Y HA 0.459 5.008 4.550 -0.001 0.000 0.341 88 Y C -0.568 175.281 175.900 -0.085 0.000 0.988 88 Y CA -0.795 57.310 58.100 0.009 0.000 1.078 88 Y CB 1.363 39.879 38.460 0.094 0.000 1.203 88 Y HN 0.250 nan 8.280 nan 0.000 0.453 89 Y N 1.023 121.572 120.300 0.416 0.000 2.512 89 Y HA 0.571 5.121 4.550 -0.001 0.000 0.348 89 Y C -0.157 175.920 175.900 0.294 0.000 0.990 89 Y CA -1.407 56.895 58.100 0.337 0.000 1.033 89 Y CB 1.584 40.184 38.460 0.232 0.000 1.259 89 Y HN 0.764 nan 8.280 nan 0.000 0.461 90 c N 2.371 121.063 118.600 0.154 0.000 2.358 90 c HA 0.914 5.483 4.570 -0.001 0.000 0.354 90 c C -0.554 173.485 174.090 -0.085 0.000 1.183 90 c CA -1.212 54.874 56.329 -0.405 0.000 2.150 90 c CB 0.832 42.712 42.510 -1.049 0.000 2.361 90 c HN 0.945 nan 8.230 nan 0.000 0.535 91 L N 2.241 123.344 121.223 -0.199 0.000 2.505 91 L HA 0.507 4.847 4.340 -0.001 0.000 0.266 91 L C -1.027 175.695 176.870 -0.247 0.000 0.954 91 L CA -0.272 54.379 54.840 -0.316 0.000 0.852 91 L CB 1.968 43.740 42.059 -0.479 0.000 1.282 91 L HN 1.021 nan 8.230 nan 0.000 0.403 92 Q N 3.633 123.257 119.800 -0.293 0.000 2.230 92 Q HA 0.347 4.687 4.340 -0.001 0.000 0.253 92 Q C -0.911 174.970 176.000 -0.199 0.000 0.919 92 Q CA -0.163 55.489 55.803 -0.252 0.000 0.908 92 Q CB 1.192 29.765 28.738 -0.276 0.000 1.245 92 Q HN 0.629 nan 8.270 nan 0.000 0.437 93 Y N -0.351 119.794 120.300 -0.257 0.000 2.698 93 Y HA 0.748 5.298 4.550 -0.001 0.000 0.261 93 Y C 0.787 176.477 175.900 -0.350 0.000 1.104 93 Y CA -0.460 57.434 58.100 -0.344 0.000 1.145 93 Y CB 0.029 38.304 38.460 -0.307 0.000 1.191 93 Y HN 0.674 nan 8.280 nan 0.000 0.564 94 A N 0.759 123.351 122.820 -0.381 0.000 1.970 94 A HA 0.279 4.599 4.320 -0.001 0.000 0.216 94 A C 1.133 178.550 177.584 -0.278 0.000 1.170 94 A CA 1.128 52.986 52.037 -0.299 0.000 0.645 94 A CB -0.382 18.563 19.000 -0.091 0.000 0.816 94 A HN 0.542 nan 8.150 nan 0.000 0.447 95 S N -3.109 112.409 115.700 -0.302 0.000 2.656 95 S HA 0.678 5.148 4.470 -0.001 0.000 0.273 95 S C -1.191 173.182 174.600 -0.379 0.000 1.168 95 S CA -0.816 57.221 58.200 -0.272 0.000 0.817 95 S CB 0.575 63.709 63.200 -0.110 0.000 1.146 95 S HN 0.162 nan 8.310 nan 0.000 0.475 96 Y N 1.585 121.847 120.300 -0.065 0.000 2.420 96 Y HA 0.632 5.182 4.550 -0.000 0.000 0.334 96 Y C -1.804 174.066 175.900 -0.049 0.000 1.094 96 Y CA -1.645 56.417 58.100 -0.062 0.000 1.126 96 Y CB 0.979 39.406 38.460 -0.055 0.000 1.217 96 Y HN 0.576 nan 8.280 nan 0.000 0.462 97 P HA 0.175 nan 4.420 nan 0.000 0.274 97 P C -0.736 176.559 177.300 -0.009 0.000 1.231 97 P CA -0.512 62.660 63.100 0.120 0.000 0.790 97 P CB 0.868 32.608 31.700 0.066 0.000 0.951 98 R N 1.292 121.775 120.500 -0.029 0.000 2.491 98 R HA 0.320 4.659 4.340 -0.001 0.000 0.283 98 R C 0.407 176.572 176.300 -0.225 0.000 1.072 98 R CA 0.265 56.232 56.100 -0.222 0.000 1.048 98 R CB -0.043 30.100 30.300 -0.260 0.000 0.983 98 R HN 0.633 nan 8.270 nan 0.000 0.450 99 T N -0.222 114.147 114.554 -0.308 0.000 2.893 99 T HA 0.649 4.998 4.350 -0.001 0.000 0.293 99 T C -0.291 174.224 174.700 -0.308 0.000 1.027 99 T CA -0.704 61.277 62.100 -0.199 0.000 0.988 99 T CB 1.096 69.912 68.868 -0.087 0.000 1.043 99 T HN 0.244 nan 8.240 nan 0.000 0.461 100 F N 0.588 120.509 119.950 -0.048 0.000 2.483 100 F HA 0.709 5.236 4.527 -0.001 0.000 0.329 100 F C 1.285 177.103 175.800 0.030 0.000 1.064 100 F CA -0.629 57.356 58.000 -0.025 0.000 0.986 100 F CB 1.395 40.370 39.000 -0.042 0.000 1.218 100 F HN 0.969 nan 8.300 nan 0.000 0.484 101 G N -0.100 108.873 108.800 0.288 0.000 2.599 101 G HA2 0.379 4.339 3.960 -0.001 0.000 0.264 101 G HA3 0.379 4.339 3.960 -0.001 0.000 0.264 101 G C 0.959 176.044 174.900 0.307 0.000 1.200 101 G CA -0.283 44.946 45.100 0.215 0.000 0.896 101 G HN 0.935 nan 8.290 nan 0.000 0.536 102 G N -1.107 107.819 108.800 0.210 0.000 2.559 102 G HA2 0.439 4.399 3.960 -0.001 0.000 0.216 102 G HA3 0.439 4.399 3.960 -0.001 0.000 0.216 102 G C 1.029 176.041 174.900 0.186 0.000 1.126 102 G CA 1.014 46.234 45.100 0.201 0.000 0.778 102 G HN 2.002 nan 8.290 nan 0.000 0.543 103 G N -2.208 106.631 108.800 0.065 0.000 2.663 103 G HA2 0.191 4.151 3.960 -0.001 0.000 0.686 103 G HA3 0.191 4.151 3.960 -0.001 0.000 0.686 103 G C -0.628 174.159 174.900 -0.189 0.000 1.246 103 G CA -0.371 44.481 45.100 -0.412 0.000 0.795 103 G HN 0.652 nan 8.290 nan 0.000 0.627 104 T N 1.380 115.814 114.554 -0.200 0.000 2.879 104 T HA 0.563 4.913 4.350 -0.001 0.000 0.290 104 T C -0.014 174.662 174.700 -0.040 0.000 0.993 104 T CA -0.610 61.468 62.100 -0.036 0.000 0.975 104 T CB 1.751 70.656 68.868 0.061 0.000 0.981 104 T HN 0.716 nan 8.240 nan 0.000 0.439 105 K N 3.127 123.504 120.400 -0.038 0.000 2.213 105 K HA 0.592 4.912 4.320 -0.001 0.000 0.270 105 K C -0.904 175.683 176.600 -0.023 0.000 1.002 105 K CA -0.568 55.680 56.287 -0.065 0.000 0.868 105 K CB 0.846 33.312 32.500 -0.056 0.000 1.093 105 K HN 0.332 nan 8.250 nan 0.000 0.454 106 V N 4.815 124.701 119.914 -0.047 0.000 2.383 106 V HA 0.194 4.314 4.120 -0.001 0.000 0.275 106 V C -0.393 175.734 176.094 0.056 0.000 1.036 106 V CA -0.542 61.768 62.300 0.016 0.000 0.889 106 V CB 1.218 33.094 31.823 0.088 0.000 0.985 106 V HN 0.817 nan 8.190 nan 0.000 0.459 107 E N 5.144 125.440 120.200 0.161 0.000 2.179 107 E HA 0.510 4.859 4.350 -0.001 0.000 0.275 107 E C -1.098 175.648 176.600 0.242 0.000 0.945 107 E CA -0.786 55.794 56.400 0.300 0.000 0.792 107 E CB 2.147 31.998 29.700 0.250 0.000 1.125 107 E HN 0.385 nan 8.360 nan 0.000 0.397 108 I N 3.056 123.783 120.570 0.261 0.000 2.321 108 I HA 0.222 4.391 4.170 -0.001 0.000 0.291 108 I C 0.114 176.268 176.117 0.061 0.000 0.998 108 I CA -0.908 60.464 61.300 0.120 0.000 1.227 108 I CB 0.807 38.846 38.000 0.065 0.000 1.368 108 I HN 0.269 nan 8.210 nan 0.000 0.466 109 K N 7.438 127.852 120.400 0.023 0.000 2.201 109 K HA 0.544 4.864 4.320 -0.001 0.000 0.278 109 K C 0.099 176.557 176.600 -0.237 0.000 1.027 109 K CA -0.415 55.861 56.287 -0.018 0.000 0.909 109 K CB 1.952 34.488 32.500 0.061 0.000 1.062 109 K HN 0.722 nan 8.250 nan 0.000 0.465 110 R N -1.312 118.847 120.500 -0.568 0.000 2.810 110 R HA 0.413 4.752 4.340 -0.001 0.000 0.266 110 R C -0.455 175.623 176.300 -0.370 0.000 1.061 110 R CA -0.952 54.857 56.100 -0.485 0.000 0.943 110 R CB 0.000 29.962 30.300 -0.563 0.000 1.237 110 R HN 0.497 nan 8.270 nan 0.000 0.459 111 T N -0.950 113.492 114.554 -0.186 0.000 2.900 111 T HA 0.284 4.634 4.350 -0.001 0.000 0.307 111 T C 0.926 175.663 174.700 0.062 0.000 1.065 111 T CA -0.515 61.564 62.100 -0.035 0.000 1.105 111 T CB 0.730 69.588 68.868 -0.016 0.000 0.979 111 T HN 0.664 nan 8.240 nan 0.000 0.544 112 V N -0.186 119.834 119.914 0.177 0.000 2.763 112 V HA 0.591 4.711 4.120 -0.001 0.000 0.306 112 V C 0.269 176.495 176.094 0.220 0.000 1.059 112 V CA -0.555 61.917 62.300 0.288 0.000 1.138 112 V CB -0.631 31.328 31.823 0.227 0.000 0.940 112 V HN 1.373 nan 8.190 nan 0.000 0.489 113 A N 4.101 127.090 122.820 0.282 0.000 2.375 113 A HA 0.876 5.195 4.320 -0.001 0.000 0.295 113 A C 0.072 177.738 177.584 0.136 0.000 1.066 113 A CA -0.236 51.906 52.037 0.175 0.000 0.722 113 A CB 1.118 20.203 19.000 0.141 0.000 1.206 113 A HN 2.185 nan 8.150 nan 0.000 0.435 114 A N 4.345 127.210 122.820 0.075 0.000 2.425 114 A HA 0.688 5.008 4.320 -0.001 0.000 0.249 114 A C -2.134 175.398 177.584 -0.087 0.000 1.084 114 A CA -1.067 50.958 52.037 -0.020 0.000 0.781 114 A CB -0.273 18.736 19.000 0.016 0.000 1.019 114 A HN 0.608 nan 8.150 nan 0.000 0.490 115 P HA 0.256 nan 4.420 nan 0.000 0.279 115 P C -0.499 176.697 177.300 -0.174 0.000 1.252 115 P CA -0.316 62.706 63.100 -0.131 0.000 0.811 115 P CB 1.207 32.723 31.700 -0.306 0.000 1.035 116 S N 0.369 115.956 115.700 -0.189 0.000 2.480 116 S HA 0.364 4.833 4.470 -0.001 0.000 0.286 116 S C -0.070 174.125 174.600 -0.674 0.000 1.180 116 S CA -0.540 57.411 58.200 -0.416 0.000 1.075 116 S CB 0.478 63.461 63.200 -0.360 0.000 0.996 116 S HN 0.183 nan 8.310 nan 0.000 0.487 117 V N 5.004 124.468 119.914 -0.750 0.000 2.417 117 V HA 0.613 4.733 4.120 -0.001 0.000 0.291 117 V C -0.974 174.680 176.094 -0.734 0.000 1.024 117 V CA -0.542 61.398 62.300 -0.600 0.000 0.861 117 V CB 0.643 32.266 31.823 -0.332 0.000 0.985 117 V HN 0.714 nan 8.190 nan 0.000 0.436 118 F N 4.126 124.025 119.950 -0.085 0.000 2.588 118 F HA 0.719 5.245 4.527 -0.001 0.000 0.314 118 F C -0.238 175.422 175.800 -0.233 0.000 1.069 118 F CA -1.083 56.800 58.000 -0.195 0.000 0.931 118 F CB 1.971 40.818 39.000 -0.254 0.000 1.260 118 F HN 0.326 nan 8.300 nan 0.000 0.465 119 I N 1.549 122.034 120.570 -0.142 0.000 2.647 119 I HA 0.590 4.760 4.170 -0.001 0.000 0.295 119 I C -1.900 174.012 176.117 -0.343 0.000 1.078 119 I CA -0.679 60.587 61.300 -0.056 0.000 1.048 119 I CB 1.658 39.776 38.000 0.197 0.000 1.239 119 I HN 0.424 nan 8.210 nan 0.000 0.421 120 F N 7.112 127.140 119.950 0.129 0.000 2.477 120 F HA 0.579 5.106 4.527 -0.001 0.000 0.335 120 F C -2.342 173.364 175.800 -0.157 0.000 1.130 120 F CA -2.144 55.832 58.000 -0.039 0.000 0.948 120 F CB 1.405 40.401 39.000 -0.006 0.000 1.154 120 F HN 0.220 nan 8.300 nan 0.000 0.439 121 P HA 0.275 nan 4.420 nan 0.000 0.276 121 P C -2.581 174.595 177.300 -0.207 0.000 1.252 121 P CA -1.283 61.512 63.100 -0.508 0.000 0.802 121 P CB 0.301 31.500 31.700 -0.835 0.000 1.035 122 P HA 0.082 nan 4.420 nan 0.000 0.272 122 P C -0.308 176.888 177.300 -0.173 0.000 1.223 122 P CA -0.041 62.896 63.100 -0.272 0.000 0.784 122 P CB 0.257 31.648 31.700 -0.514 0.000 0.923 123 S N 0.440 116.064 115.700 -0.127 0.000 2.601 123 S HA 0.164 4.634 4.470 -0.001 0.000 0.271 123 S C 0.695 175.257 174.600 -0.064 0.000 1.305 123 S CA -0.404 57.748 58.200 -0.081 0.000 1.022 123 S CB 0.564 63.721 63.200 -0.072 0.000 0.940 123 S HN 0.300 nan 8.310 nan 0.000 0.525 124 D N 0.908 121.288 120.400 -0.033 0.000 2.178 124 D HA -0.124 4.516 4.640 -0.001 0.000 0.201 124 D C 1.694 177.982 176.300 -0.020 0.000 0.980 124 D CA 1.426 55.419 54.000 -0.012 0.000 0.842 124 D CB -0.282 40.519 40.800 0.001 0.000 0.948 124 D HN 0.882 nan 8.370 nan 0.000 0.472 125 E N 0.478 120.661 120.200 -0.029 0.000 2.085 125 E HA -0.247 4.103 4.350 -0.001 0.000 0.194 125 E C 2.002 178.581 176.600 -0.035 0.000 0.994 125 E CA 1.042 57.425 56.400 -0.029 0.000 0.801 125 E CB 0.047 29.727 29.700 -0.033 0.000 0.743 125 E HN 0.275 nan 8.360 nan 0.000 0.453 126 Q N -0.057 119.712 119.800 -0.052 0.000 2.079 126 Q HA -0.173 4.166 4.340 -0.001 0.000 0.200 126 Q C 2.255 178.223 176.000 -0.053 0.000 0.974 126 Q CA 1.008 56.775 55.803 -0.060 0.000 0.840 126 Q CB 0.015 28.700 28.738 -0.087 0.000 0.898 126 Q HN 0.250 nan 8.270 nan 0.000 0.430 127 L N 1.321 122.512 121.223 -0.053 0.000 2.043 127 L HA -0.240 4.100 4.340 -0.001 0.000 0.212 127 L C 2.372 179.240 176.870 -0.003 0.000 1.075 127 L CA 1.695 56.520 54.840 -0.024 0.000 0.752 127 L CB -0.606 41.457 42.059 0.006 0.000 0.891 127 L HN 0.106 nan 8.230 nan 0.000 0.432 128 K N -0.961 119.436 120.400 -0.004 0.000 2.152 128 K HA -0.144 4.176 4.320 -0.001 0.000 0.206 128 K C 2.401 178.999 176.600 -0.003 0.000 1.048 128 K CA 1.447 57.735 56.287 0.000 0.000 0.933 128 K CB -0.627 31.871 32.500 -0.003 0.000 0.721 128 K HN 0.340 nan 8.250 nan 0.000 0.447 129 S N -0.788 114.905 115.700 -0.012 0.000 2.453 129 S HA -0.041 4.429 4.470 -0.001 0.000 0.231 129 S C 1.241 175.836 174.600 -0.008 0.000 1.005 129 S CA 1.518 59.711 58.200 -0.013 0.000 0.949 129 S CB 0.015 63.202 63.200 -0.022 0.000 0.774 129 S HN 0.536 nan 8.310 nan 0.000 0.510 130 G N 0.031 108.828 108.800 -0.006 0.000 2.168 130 G HA2 -0.155 3.805 3.960 -0.001 0.000 0.197 130 G HA3 -0.155 3.805 3.960 -0.001 0.000 0.197 130 G C 0.181 175.079 174.900 -0.003 0.000 0.997 130 G CA 0.279 45.381 45.100 0.003 0.000 0.658 130 G HN 1.106 nan 8.290 nan 0.000 0.513 131 T N -2.282 112.258 114.554 -0.024 0.000 2.901 131 T HA 0.928 5.278 4.350 -0.001 0.000 0.293 131 T C -0.451 174.195 174.700 -0.090 0.000 1.084 131 T CA 0.038 62.113 62.100 -0.041 0.000 1.008 131 T CB 2.484 71.326 68.868 -0.044 0.000 1.170 131 T HN 1.844 nan 8.240 nan 0.000 0.509 132 A N 1.066 123.809 122.820 -0.128 0.000 2.402 132 A HA 0.717 5.036 4.320 -0.001 0.000 0.291 132 A C -0.460 176.979 177.584 -0.242 0.000 1.051 132 A CA -0.769 51.108 52.037 -0.267 0.000 0.716 132 A CB 1.410 20.157 19.000 -0.420 0.000 1.223 132 A HN 0.752 nan 8.150 nan 0.000 0.425 133 S N 1.102 116.661 115.700 -0.235 0.000 2.498 133 S HA 0.567 5.036 4.470 -0.001 0.000 0.317 133 S C -0.392 174.107 174.600 -0.167 0.000 1.090 133 S CA -0.462 57.635 58.200 -0.171 0.000 1.089 133 S CB 1.387 64.524 63.200 -0.105 0.000 0.997 133 S HN 0.653 nan 8.310 nan 0.000 0.470 134 V N 4.124 123.944 119.914 -0.156 0.000 2.370 134 V HA 0.481 4.600 4.120 -0.001 0.000 0.283 134 V C -0.256 175.932 176.094 0.156 0.000 1.023 134 V CA -0.663 61.627 62.300 -0.017 0.000 0.857 134 V CB 1.424 33.202 31.823 -0.075 0.000 0.985 134 V HN 0.645 nan 8.190 nan 0.000 0.443 135 V N 4.086 124.201 119.914 0.334 0.000 2.459 135 V HA 0.397 4.516 4.120 -0.001 0.000 0.295 135 V C -0.084 176.354 176.094 0.573 0.000 1.029 135 V CA -0.484 62.079 62.300 0.438 0.000 0.874 135 V CB 1.734 33.749 31.823 0.320 0.000 0.985 135 V HN 1.013 nan 8.190 nan 0.000 0.438 136 c N 7.025 125.946 118.600 0.536 0.000 2.351 136 c HA 0.816 5.386 4.570 -0.001 0.000 0.326 136 c C -0.523 173.719 174.090 0.252 0.000 1.272 136 c CA -0.565 55.938 56.329 0.289 0.000 1.650 136 c CB 0.428 42.921 42.510 -0.028 0.000 2.257 136 c HN 0.848 nan 8.230 nan 0.000 0.505 137 L N 7.331 128.697 121.223 0.239 0.000 2.333 137 L HA 0.674 5.013 4.340 -0.001 0.000 0.280 137 L C -1.288 175.653 176.870 0.119 0.000 1.004 137 L CA -0.248 54.748 54.840 0.259 0.000 0.820 137 L CB 1.402 43.734 42.059 0.455 0.000 1.247 137 L HN 0.515 nan 8.230 nan 0.000 0.416 138 L N 4.856 126.147 121.223 0.113 0.000 2.276 138 L HA 0.471 4.811 4.340 -0.001 0.000 0.286 138 L C -0.451 176.579 176.870 0.267 0.000 1.024 138 L CA -0.241 54.618 54.840 0.031 0.000 0.826 138 L CB 0.835 42.802 42.059 -0.153 0.000 1.211 138 L HN 0.704 nan 8.230 nan 0.000 0.422 139 N N 3.375 122.189 118.700 0.190 0.000 2.399 139 N HA 0.324 5.064 4.740 -0.001 0.000 0.295 139 N C -0.182 175.461 175.510 0.222 0.000 1.048 139 N CA -0.229 52.965 53.050 0.241 0.000 0.886 139 N CB 0.919 39.565 38.487 0.264 0.000 1.185 139 N HN 0.364 nan 8.380 nan 0.000 0.487 140 N N 1.554 120.340 118.700 0.143 0.000 2.688 140 N HA -0.230 4.510 4.740 -0.001 0.000 0.258 140 N C -1.177 174.388 175.510 0.092 0.000 1.016 140 N CA 0.920 53.998 53.050 0.047 0.000 0.747 140 N CB -1.580 36.937 38.487 0.051 0.000 0.895 140 N HN 0.454 nan 8.380 nan 0.000 0.543 141 F N -1.508 118.450 119.950 0.012 0.000 2.557 141 F HA 0.846 5.373 4.527 -0.001 0.000 0.336 141 F C -0.205 175.717 175.800 0.204 0.000 1.058 141 F CA -1.447 56.526 58.000 -0.045 0.000 0.988 141 F CB 1.185 39.971 39.000 -0.356 0.000 1.275 141 F HN 0.038 nan 8.300 nan 0.000 0.488 142 Y N 1.488 121.980 120.300 0.321 0.000 2.474 142 Y HA 0.422 4.971 4.550 -0.001 0.000 0.326 142 Y C -2.951 173.236 175.900 0.479 0.000 1.160 142 Y CA -2.021 56.297 58.100 0.364 0.000 1.056 142 Y CB 2.183 40.740 38.460 0.162 0.000 1.330 142 Y HN 0.549 nan 8.280 nan 0.000 0.447 143 P HA 0.148 nan 4.420 nan 0.000 0.286 143 P C 0.289 177.532 177.300 -0.094 0.000 1.293 143 P CA -0.085 62.605 63.100 -0.685 0.000 0.770 143 P CB 1.144 32.546 31.700 -0.496 0.000 1.206 144 R N -0.411 119.850 120.500 -0.397 0.000 2.096 144 R HA -0.097 4.242 4.340 -0.001 0.000 0.235 144 R C 0.107 176.367 176.300 -0.067 0.000 1.127 144 R CA 1.190 56.962 56.100 -0.547 0.000 0.968 144 R CB -0.817 28.988 30.300 -0.824 0.000 0.861 144 R HN 0.538 nan 8.270 nan 0.000 0.440 145 E N 0.265 120.407 120.200 -0.096 0.000 2.606 145 E HA 0.111 4.460 4.350 -0.001 0.000 0.248 145 E C -0.751 175.819 176.600 -0.049 0.000 1.005 145 E CA 0.542 56.891 56.400 -0.084 0.000 0.946 145 E CB 0.466 30.085 29.700 -0.135 0.000 0.928 145 E HN 0.291 nan 8.360 nan 0.000 0.494 146 A N 3.348 126.134 122.820 -0.058 0.000 2.566 146 A HA 0.649 4.968 4.320 -0.001 0.000 0.297 146 A C -1.064 176.457 177.584 -0.104 0.000 1.059 146 A CA -0.982 50.990 52.037 -0.108 0.000 0.691 146 A CB 1.329 20.173 19.000 -0.260 0.000 1.282 146 A HN 0.327 nan 8.150 nan 0.000 0.401 147 K N 0.499 120.830 120.400 -0.116 0.000 2.345 147 K HA 0.691 5.010 4.320 -0.001 0.000 0.255 147 K C -1.304 175.223 176.600 -0.122 0.000 0.934 147 K CA -0.306 55.924 56.287 -0.095 0.000 0.801 147 K CB 2.123 34.575 32.500 -0.080 0.000 1.137 147 K HN 0.476 nan 8.250 nan 0.000 0.424 148 V N 3.851 123.699 119.914 -0.109 0.000 2.531 148 V HA 0.416 4.535 4.120 -0.001 0.000 0.301 148 V C -0.806 175.199 176.094 -0.148 0.000 1.034 148 V CA -0.846 61.353 62.300 -0.169 0.000 0.865 148 V CB 1.681 33.398 31.823 -0.177 0.000 0.995 148 V HN 0.672 nan 8.190 nan 0.000 0.424 149 Q N 2.921 122.599 119.800 -0.204 0.000 2.365 149 Q HA 0.489 4.829 4.340 -0.001 0.000 0.269 149 Q C -1.661 174.227 176.000 -0.187 0.000 1.061 149 Q CA -0.561 55.175 55.803 -0.113 0.000 0.816 149 Q CB 3.014 31.716 28.738 -0.060 0.000 1.325 149 Q HN 0.707 nan 8.270 nan 0.000 0.446 150 W N 1.726 123.023 121.300 -0.004 0.000 2.469 150 W HA 0.444 5.104 4.660 -0.001 0.000 0.320 150 W C -0.122 176.378 176.519 -0.032 0.000 1.086 150 W CA -0.437 56.908 57.345 -0.000 0.000 1.211 150 W CB 1.368 30.842 29.460 0.023 0.000 1.298 150 W HN 0.197 nan 8.180 nan 0.000 0.525 151 K N 2.491 123.019 120.400 0.212 0.000 2.471 151 K HA 0.555 4.874 4.320 -0.001 0.000 0.252 151 K C -1.415 175.183 176.600 -0.004 0.000 0.938 151 K CA -0.902 55.423 56.287 0.064 0.000 0.796 151 K CB 2.331 34.832 32.500 0.003 0.000 1.161 151 K HN 0.155 nan 8.250 nan 0.000 0.425 152 V N 3.458 123.300 119.914 -0.121 0.000 2.378 152 V HA 0.119 4.238 4.120 -0.001 0.000 0.288 152 V C -0.328 175.617 176.094 -0.248 0.000 1.016 152 V CA -0.692 61.399 62.300 -0.347 0.000 0.840 152 V CB 1.247 32.757 31.823 -0.522 0.000 0.994 152 V HN 0.874 nan 8.190 nan 0.000 0.431 153 D N 4.457 124.717 120.400 -0.233 0.000 2.689 153 D HA -0.245 4.395 4.640 -0.001 0.000 0.237 153 D C 1.114 177.371 176.300 -0.072 0.000 1.148 153 D CA 1.300 55.230 54.000 -0.118 0.000 0.656 153 D CB -0.872 39.901 40.800 -0.046 0.000 1.050 153 D HN 0.999 nan 8.370 nan 0.000 0.426 154 N N -2.300 116.356 118.700 -0.074 0.000 2.900 154 N HA -0.295 4.445 4.740 -0.001 0.000 0.240 154 N C -0.108 175.380 175.510 -0.037 0.000 0.953 154 N CA 1.085 54.107 53.050 -0.047 0.000 0.950 154 N CB -0.588 37.878 38.487 -0.036 0.000 1.102 154 N HN 0.480 nan 8.380 nan 0.000 0.593 155 A N 1.103 123.896 122.820 -0.046 0.000 2.274 155 A HA 0.542 4.862 4.320 -0.001 0.000 0.309 155 A C 0.143 177.713 177.584 -0.023 0.000 1.226 155 A CA -0.439 51.579 52.037 -0.032 0.000 0.853 155 A CB 1.052 20.031 19.000 -0.034 0.000 1.146 155 A HN 0.295 nan 8.150 nan 0.000 0.518 156 L N 1.799 123.018 121.223 -0.005 0.000 2.499 156 L HA 0.224 4.563 4.340 -0.001 0.000 0.273 156 L C 0.386 177.270 176.870 0.022 0.000 1.195 156 L CA 0.735 55.584 54.840 0.016 0.000 0.882 156 L CB 0.347 42.413 42.059 0.013 0.000 1.133 156 L HN 0.785 nan 8.230 nan 0.000 0.483 157 Q N 2.619 122.455 119.800 0.060 0.000 2.227 157 Q HA 0.651 4.990 4.340 -0.001 0.000 0.245 157 Q C -1.037 175.000 176.000 0.061 0.000 0.926 157 Q CA -0.005 55.830 55.803 0.052 0.000 0.895 157 Q CB 1.535 30.326 28.738 0.090 0.000 1.230 157 Q HN 0.721 nan 8.270 nan 0.000 0.450 158 S N 0.935 116.655 115.700 0.033 0.000 2.603 158 S HA 0.560 5.030 4.470 -0.001 0.000 0.274 158 S C -0.093 174.519 174.600 0.020 0.000 1.168 158 S CA 0.226 58.447 58.200 0.035 0.000 0.963 158 S CB 0.655 63.870 63.200 0.026 0.000 1.078 158 S HN 1.143 nan 8.310 nan 0.000 0.477 159 G N 3.924 112.739 108.800 0.026 0.000 2.159 159 G HA2 -0.248 3.712 3.960 -0.001 0.000 0.256 159 G HA3 -0.248 3.712 3.960 -0.001 0.000 0.256 159 G C 0.070 174.970 174.900 0.000 0.000 0.977 159 G CA 0.537 45.646 45.100 0.015 0.000 0.652 159 G HN 1.250 nan 8.290 nan 0.000 0.531 160 N N -0.068 118.623 118.700 -0.016 0.000 2.351 160 N HA 0.405 5.144 4.740 -0.001 0.000 0.254 160 N C 0.105 175.561 175.510 -0.090 0.000 1.241 160 N CA 0.506 53.525 53.050 -0.051 0.000 0.883 160 N CB 0.318 38.762 38.487 -0.072 0.000 1.202 160 N HN 0.981 nan 8.380 nan 0.000 0.512 161 S N -0.966 114.714 115.700 -0.035 0.000 2.564 161 S HA 0.612 5.082 4.470 -0.001 0.000 0.274 161 S C -1.236 173.400 174.600 0.060 0.000 1.124 161 S CA -0.769 57.423 58.200 -0.014 0.000 0.869 161 S CB 2.408 65.629 63.200 0.034 0.000 1.105 161 S HN 0.124 nan 8.310 nan 0.000 0.472 162 Q N 0.752 120.601 119.800 0.082 0.000 2.359 162 Q HA 0.446 4.786 4.340 -0.001 0.000 0.274 162 Q C -1.361 174.710 176.000 0.119 0.000 1.074 162 Q CA -0.701 55.153 55.803 0.085 0.000 0.810 162 Q CB 2.729 31.499 28.738 0.054 0.000 1.342 162 Q HN 0.878 nan 8.270 nan 0.000 0.427 163 E N 0.311 120.577 120.200 0.111 0.000 2.221 163 E HA 0.707 5.056 4.350 -0.001 0.000 0.268 163 E C -1.063 175.597 176.600 0.099 0.000 0.933 163 E CA -0.825 55.647 56.400 0.120 0.000 0.809 163 E CB 2.234 32.004 29.700 0.116 0.000 1.190 163 E HN 0.285 nan 8.360 nan 0.000 0.406 164 S N 1.328 117.094 115.700 0.109 0.000 2.536 164 S HA 0.531 5.000 4.470 -0.001 0.000 0.287 164 S C -1.271 173.399 174.600 0.117 0.000 1.101 164 S CA -0.624 57.635 58.200 0.098 0.000 0.950 164 S CB 1.522 64.774 63.200 0.087 0.000 1.056 164 S HN 0.409 nan 8.310 nan 0.000 0.481 165 V N 3.595 123.574 119.914 0.110 0.000 2.656 165 V HA 0.559 4.678 4.120 -0.001 0.000 0.307 165 V C 0.528 176.695 176.094 0.122 0.000 1.051 165 V CA -0.823 61.555 62.300 0.129 0.000 0.893 165 V CB 1.849 33.739 31.823 0.113 0.000 0.999 165 V HN 1.035 nan 8.190 nan 0.000 0.426 166 T N 0.841 115.466 114.554 0.117 0.000 2.816 166 T HA 0.444 4.794 4.350 -0.001 0.000 0.282 166 T C 0.011 174.769 174.700 0.098 0.000 0.993 166 T CA -0.662 61.487 62.100 0.082 0.000 0.994 166 T CB 1.074 69.961 68.868 0.033 0.000 1.025 166 T HN 0.605 nan 8.240 nan 0.000 0.529 167 E N 0.681 120.904 120.200 0.039 0.000 2.351 167 E HA 0.119 4.468 4.350 -0.001 0.000 0.255 167 E C 0.249 176.603 176.600 -0.410 0.000 1.188 167 E CA -0.388 55.992 56.400 -0.033 0.000 0.940 167 E CB 0.505 30.290 29.700 0.141 0.000 1.094 167 E HN 0.626 nan 8.360 nan 0.000 0.474 168 Q N 1.278 120.474 119.800 -1.006 0.000 2.286 168 Q HA -0.045 4.294 4.340 -0.001 0.000 0.290 168 Q C 0.083 175.648 176.000 -0.725 0.000 1.049 168 Q CA 0.399 55.529 55.803 -1.122 0.000 0.923 168 Q CB 0.379 28.306 28.738 -1.351 0.000 1.183 168 Q HN 0.354 nan 8.270 nan 0.000 0.383 169 D N 1.155 121.278 120.400 -0.462 0.000 2.488 169 D HA -0.073 4.567 4.640 -0.001 0.000 0.238 169 D C 0.794 176.985 176.300 -0.182 0.000 1.138 169 D CA 0.221 54.071 54.000 -0.250 0.000 0.873 169 D CB 0.892 41.580 40.800 -0.187 0.000 1.183 169 D HN 0.664 nan 8.370 nan 0.000 0.458 170 S N 3.643 119.293 115.700 -0.083 0.000 2.474 170 S HA -0.091 4.378 4.470 -0.001 0.000 0.235 170 S C 1.269 175.859 174.600 -0.016 0.000 0.997 170 S CA 0.527 58.720 58.200 -0.012 0.000 0.949 170 S CB 0.251 63.468 63.200 0.029 0.000 0.766 170 S HN 0.408 nan 8.310 nan 0.000 0.517 171 K N 1.388 121.764 120.400 -0.041 0.000 2.287 171 K HA 0.126 4.445 4.320 -0.001 0.000 0.199 171 K C 0.744 177.312 176.600 -0.053 0.000 1.061 171 K CA 1.371 57.639 56.287 -0.033 0.000 0.976 171 K CB -0.126 32.360 32.500 -0.025 0.000 0.898 171 K HN 0.690 nan 8.250 nan 0.000 0.492 172 D N -1.735 118.615 120.400 -0.084 0.000 2.520 172 D HA 0.105 4.744 4.640 -0.001 0.000 0.223 172 D C -0.164 176.041 176.300 -0.160 0.000 1.186 172 D CA -0.063 53.877 54.000 -0.101 0.000 0.821 172 D CB 0.532 41.285 40.800 -0.079 0.000 1.072 172 D HN -0.151 nan 8.370 nan 0.000 0.518 173 S N -0.738 114.838 115.700 -0.206 0.000 3.490 173 S HA -0.186 4.284 4.470 -0.001 0.000 0.301 173 S C 0.619 174.992 174.600 -0.379 0.000 1.233 173 S CA 1.110 59.124 58.200 -0.309 0.000 0.914 173 S CB -2.589 60.458 63.200 -0.255 0.000 1.047 173 S HN 0.844 nan 8.310 nan 0.000 0.602 174 T N -1.250 113.111 114.554 -0.321 0.000 2.897 174 T HA 0.740 5.089 4.350 -0.001 0.000 0.278 174 T C -0.137 174.238 174.700 -0.540 0.000 0.981 174 T CA -0.605 61.316 62.100 -0.298 0.000 0.973 174 T CB 0.861 69.641 68.868 -0.147 0.000 1.092 174 T HN 0.184 nan 8.240 nan 0.000 0.543 175 Y N -0.868 119.135 120.300 -0.495 0.000 2.567 175 Y HA 0.669 5.219 4.550 -0.001 0.000 0.333 175 Y C 0.561 175.988 175.900 -0.788 0.000 1.106 175 Y CA -0.895 56.804 58.100 -0.667 0.000 1.157 175 Y CB 2.391 40.308 38.460 -0.905 0.000 1.277 175 Y HN 0.724 nan 8.280 nan 0.000 0.490 176 S N 1.473 117.063 115.700 -0.184 0.000 2.569 176 S HA 0.721 5.190 4.470 -0.001 0.000 0.280 176 S C -1.807 172.957 174.600 0.273 0.000 1.111 176 S CA -0.758 57.509 58.200 0.113 0.000 0.887 176 S CB 1.893 65.157 63.200 0.106 0.000 1.095 176 S HN 0.569 nan 8.310 nan 0.000 0.476 177 L N 2.287 123.760 121.223 0.417 0.000 2.445 177 L HA 0.773 5.113 4.340 -0.001 0.000 0.262 177 L C -0.951 176.052 176.870 0.222 0.000 0.974 177 L CA -0.275 54.749 54.840 0.307 0.000 0.822 177 L CB 2.030 44.300 42.059 0.353 0.000 1.339 177 L HN 0.772 nan 8.230 nan 0.000 0.409 178 S N 1.864 117.675 115.700 0.185 0.000 2.482 178 S HA 0.677 5.147 4.470 -0.001 0.000 0.303 178 S C -0.667 174.050 174.600 0.195 0.000 1.091 178 S CA -0.605 57.709 58.200 0.190 0.000 1.057 178 S CB 1.762 65.062 63.200 0.166 0.000 1.031 178 S HN 0.610 nan 8.310 nan 0.000 0.485 179 S N 1.878 117.730 115.700 0.254 0.000 2.596 179 S HA 0.572 5.041 4.470 -0.001 0.000 0.318 179 S C -0.715 174.172 174.600 0.478 0.000 1.097 179 S CA -0.413 57.996 58.200 0.348 0.000 1.080 179 S CB 1.008 64.416 63.200 0.347 0.000 0.991 179 S HN 0.874 nan 8.310 nan 0.000 0.471 180 T N 5.519 120.252 114.554 0.298 0.000 2.772 180 T HA 0.510 4.860 4.350 -0.001 0.000 0.288 180 T C -0.836 173.830 174.700 -0.056 0.000 0.994 180 T CA -0.548 61.642 62.100 0.151 0.000 0.951 180 T CB 0.412 69.328 68.868 0.079 0.000 0.933 180 T HN 0.561 nan 8.240 nan 0.000 0.447 181 L N 6.840 127.845 121.223 -0.364 0.000 2.260 181 L HA 0.591 4.931 4.340 -0.001 0.000 0.289 181 L C 0.319 176.995 176.870 -0.325 0.000 1.057 181 L CA 0.012 54.480 54.840 -0.619 0.000 0.811 181 L CB 0.971 42.222 42.059 -1.346 0.000 1.184 181 L HN 0.759 nan 8.230 nan 0.000 0.429 182 T N 4.196 118.628 114.554 -0.204 0.000 2.771 182 T HA 0.741 5.091 4.350 -0.001 0.000 0.281 182 T C -0.291 174.354 174.700 -0.092 0.000 0.982 182 T CA -0.659 61.364 62.100 -0.128 0.000 0.978 182 T CB 0.755 69.575 68.868 -0.081 0.000 0.930 182 T HN 0.496 nan 8.240 nan 0.000 0.447 183 L N 2.111 123.294 121.223 -0.067 0.000 2.359 183 L HA 0.660 5.000 4.340 -0.001 0.000 0.256 183 L C 0.525 177.404 176.870 0.015 0.000 1.026 183 L CA -1.369 53.470 54.840 -0.002 0.000 0.828 183 L CB 2.456 44.559 42.059 0.073 0.000 1.406 183 L HN 0.880 nan 8.230 nan 0.000 0.413 184 S N -0.575 115.154 115.700 0.048 0.000 2.603 184 S HA 0.143 4.612 4.470 -0.001 0.000 0.268 184 S C 0.798 175.453 174.600 0.091 0.000 1.317 184 S CA -0.432 57.797 58.200 0.049 0.000 1.012 184 S CB 1.380 64.611 63.200 0.052 0.000 0.926 184 S HN 0.772 nan 8.310 nan 0.000 0.539 185 K N 1.348 121.794 120.400 0.076 0.000 2.063 185 K HA -0.171 4.148 4.320 -0.001 0.000 0.208 185 K C 2.173 178.871 176.600 0.163 0.000 1.048 185 K CA 1.439 57.799 56.287 0.121 0.000 0.928 185 K CB -0.910 31.637 32.500 0.078 0.000 0.713 185 K HN 0.785 nan 8.250 nan 0.000 0.442 186 A N 1.769 124.656 122.820 0.112 0.000 1.865 186 A HA -0.218 4.101 4.320 -0.001 0.000 0.217 186 A C 1.659 179.321 177.584 0.130 0.000 1.191 186 A CA 2.192 54.288 52.037 0.098 0.000 0.623 186 A CB -0.747 18.293 19.000 0.066 0.000 0.826 186 A HN 0.462 nan 8.150 nan 0.000 0.444 187 D N -1.940 118.557 120.400 0.161 0.000 2.178 187 D HA -0.134 4.506 4.640 -0.001 0.000 0.201 187 D C 1.628 178.148 176.300 0.367 0.000 0.980 187 D CA 1.443 55.583 54.000 0.234 0.000 0.842 187 D CB -0.443 40.473 40.800 0.193 0.000 0.948 187 D HN 0.637 nan 8.370 nan 0.000 0.472 188 Y N 1.832 122.252 120.300 0.199 0.000 2.200 188 Y HA -0.122 4.428 4.550 -0.001 0.000 0.290 188 Y C 1.869 177.926 175.900 0.262 0.000 1.137 188 Y CA 1.251 59.501 58.100 0.249 0.000 1.163 188 Y CB 0.121 38.629 38.460 0.081 0.000 0.988 188 Y HN -0.171 nan 8.280 nan 0.000 0.518 189 E N 0.583 120.846 120.200 0.105 0.000 2.268 189 E HA -0.192 4.157 4.350 -0.001 0.000 0.195 189 E C 1.913 178.488 176.600 -0.042 0.000 0.995 189 E CA 1.010 57.400 56.400 -0.017 0.000 0.836 189 E CB -0.242 29.492 29.700 0.056 0.000 0.763 189 E HN 0.533 nan 8.360 nan 0.000 0.491 190 K N 0.387 120.777 120.400 -0.018 0.000 2.296 190 K HA -0.072 4.248 4.320 -0.001 0.000 0.200 190 K C 0.049 176.421 176.600 -0.380 0.000 1.048 190 K CA 0.603 56.780 56.287 -0.183 0.000 0.966 190 K CB 0.179 32.544 32.500 -0.225 0.000 0.754 190 K HN 0.116 nan 8.250 nan 0.000 0.466 191 H N -1.274 117.764 119.070 -0.054 0.000 2.676 191 H HA 0.248 4.804 4.556 -0.001 0.000 0.352 191 H C 0.372 175.628 175.328 -0.120 0.000 1.193 191 H CA -0.713 55.259 56.048 -0.126 0.000 1.243 191 H CB 2.013 31.636 29.762 -0.233 0.000 1.751 191 H HN -0.168 nan 8.280 nan 0.000 0.567 192 K N 0.246 120.614 120.400 -0.053 0.000 2.412 192 K HA 0.253 4.572 4.320 -0.001 0.000 0.201 192 K C -0.590 175.969 176.600 -0.068 0.000 1.275 192 K CA 0.293 56.565 56.287 -0.025 0.000 0.910 192 K CB 0.919 33.402 32.500 -0.028 0.000 1.346 192 K HN 0.276 nan 8.250 nan 0.000 0.490 193 V N 3.052 122.836 119.914 -0.216 0.000 2.364 193 V HA 0.256 4.376 4.120 -0.001 0.000 0.272 193 V C -1.212 174.604 176.094 -0.463 0.000 1.036 193 V CA -0.528 61.628 62.300 -0.240 0.000 0.880 193 V CB 0.548 32.286 31.823 -0.142 0.000 0.991 193 V HN 0.132 nan 8.190 nan 0.000 0.460 194 Y N 3.311 123.362 120.300 -0.416 0.000 2.356 194 Y HA 0.712 5.262 4.550 -0.001 0.000 0.334 194 Y C 0.416 176.245 175.900 -0.118 0.000 0.958 194 Y CA -0.456 57.477 58.100 -0.279 0.000 1.196 194 Y CB 1.731 39.900 38.460 -0.486 0.000 1.137 194 Y HN 0.697 nan 8.280 nan 0.000 0.485 195 A N 2.195 125.090 122.820 0.126 0.000 2.350 195 A HA 0.668 4.988 4.320 -0.001 0.000 0.324 195 A C -1.205 176.346 177.584 -0.054 0.000 1.118 195 A CA -0.698 51.367 52.037 0.046 0.000 0.783 195 A CB 0.970 19.957 19.000 -0.021 0.000 1.236 195 A HN 0.836 nan 8.150 nan 0.000 0.457 196 c N 2.120 120.572 118.600 -0.248 0.000 2.301 196 c HA 0.685 5.254 4.570 -0.001 0.000 0.323 196 c C -0.183 173.698 174.090 -0.349 0.000 1.265 196 c CA -0.338 55.638 56.329 -0.588 0.000 1.503 196 c CB -0.263 41.838 42.510 -0.681 0.000 2.195 196 c HN 0.915 nan 8.230 nan 0.000 0.477 197 E N 3.978 123.981 120.200 -0.328 0.000 2.145 197 E HA 0.597 4.947 4.350 -0.001 0.000 0.270 197 E C -0.912 175.556 176.600 -0.219 0.000 0.906 197 E CA -0.403 55.869 56.400 -0.213 0.000 0.761 197 E CB 1.671 31.282 29.700 -0.147 0.000 1.116 197 E HN 0.725 nan 8.360 nan 0.000 0.408 198 V N 2.328 122.127 119.914 -0.192 0.000 2.680 198 V HA 0.732 4.852 4.120 -0.001 0.000 0.309 198 V C -0.668 175.344 176.094 -0.137 0.000 1.052 198 V CA -0.257 61.931 62.300 -0.186 0.000 0.908 198 V CB 1.769 33.455 31.823 -0.228 0.000 1.001 198 V HN 0.731 nan 8.190 nan 0.000 0.431 199 T N 2.320 116.802 114.554 -0.120 0.000 2.786 199 T HA 0.621 4.971 4.350 -0.001 0.000 0.283 199 T C -0.725 173.935 174.700 -0.065 0.000 0.992 199 T CA -0.385 61.663 62.100 -0.086 0.000 0.954 199 T CB 0.928 69.745 68.868 -0.085 0.000 0.934 199 T HN 1.141 nan 8.240 nan 0.000 0.440 200 H N 2.078 121.061 119.070 -0.145 0.000 2.974 200 H HA 0.297 4.852 4.556 -0.001 0.000 0.366 200 H C 0.633 175.915 175.328 -0.078 0.000 1.155 200 H CA -0.502 55.461 56.048 -0.141 0.000 1.186 200 H CB 2.609 32.248 29.762 -0.204 0.000 1.799 200 H HN 0.843 nan 8.280 nan 0.000 0.541 201 Q N 2.592 122.012 119.800 -0.633 0.000 2.133 201 Q HA -0.130 4.209 4.340 -0.001 0.000 0.208 201 Q C 1.433 177.415 176.000 -0.030 0.000 0.991 201 Q CA 2.227 57.845 55.803 -0.309 0.000 0.867 201 Q CB -0.289 28.224 28.738 -0.374 0.000 0.911 201 Q HN 0.873 nan 8.270 nan 0.000 0.417 202 G N -0.003 108.950 108.800 0.255 0.000 2.679 202 G HA2 0.052 4.011 3.960 -0.001 0.000 0.212 202 G HA3 0.052 4.011 3.960 -0.001 0.000 0.212 202 G C 0.326 175.315 174.900 0.148 0.000 1.137 202 G CA -0.061 45.195 45.100 0.261 0.000 0.787 202 G HN 0.181 nan 8.290 nan 0.000 0.534 203 L N 1.186 122.485 121.223 0.126 0.000 2.309 203 L HA 0.240 4.580 4.340 -0.001 0.000 0.282 203 L C 1.861 178.739 176.870 0.013 0.000 1.036 203 L CA -0.490 54.376 54.840 0.044 0.000 0.806 203 L CB 1.928 43.998 42.059 0.019 0.000 1.220 203 L HN 0.188 nan 8.230 nan 0.000 0.429 204 S N 0.908 116.609 115.700 0.003 0.000 2.348 204 S HA -0.096 4.374 4.470 -0.001 0.000 0.221 204 S C 0.884 175.474 174.600 -0.016 0.000 1.033 204 S CA 0.808 59.005 58.200 -0.006 0.000 1.010 204 S CB 0.024 63.221 63.200 -0.006 0.000 0.891 204 S HN 0.599 nan 8.310 nan 0.000 0.442 205 S N 0.916 116.603 115.700 -0.021 0.000 2.632 205 S HA 0.675 5.145 4.470 -0.001 0.000 0.289 205 S C -3.117 171.459 174.600 -0.039 0.000 1.115 205 S CA -1.778 56.405 58.200 -0.030 0.000 0.889 205 S CB 1.095 64.278 63.200 -0.027 0.000 1.116 205 S HN 0.110 nan 8.310 nan 0.000 0.486 206 P HA 0.141 nan 4.420 nan 0.000 0.266 206 P C -1.034 176.225 177.300 -0.068 0.000 1.195 206 P CA -0.278 62.784 63.100 -0.063 0.000 0.768 206 P CB 0.309 31.971 31.700 -0.064 0.000 0.838 207 V N 0.406 120.267 119.914 -0.087 0.000 2.547 207 V HA 0.690 4.809 4.120 -0.001 0.000 0.299 207 V C -0.363 175.665 176.094 -0.109 0.000 1.040 207 V CA -0.265 61.979 62.300 -0.093 0.000 0.913 207 V CB 1.854 33.613 31.823 -0.108 0.000 0.992 207 V HN 0.397 nan 8.190 nan 0.000 0.449 208 T N 4.232 118.732 114.554 -0.091 0.000 2.792 208 T HA 0.594 4.943 4.350 -0.001 0.000 0.280 208 T C -0.566 174.089 174.700 -0.076 0.000 0.990 208 T CA -0.441 61.602 62.100 -0.094 0.000 0.960 208 T CB 1.403 70.228 68.868 -0.071 0.000 0.939 208 T HN 0.870 nan 8.240 nan 0.000 0.439 209 K N 2.406 122.754 120.400 -0.086 0.000 2.292 209 K HA 0.725 5.045 4.320 -0.001 0.000 0.257 209 K C -0.606 176.002 176.600 0.014 0.000 0.940 209 K CA -0.459 55.806 56.287 -0.037 0.000 0.811 209 K CB 1.071 33.534 32.500 -0.061 0.000 1.120 209 K HN 0.730 nan 8.250 nan 0.000 0.428 210 S N 2.312 118.058 115.700 0.076 0.000 2.638 210 S HA 0.840 5.310 4.470 -0.001 0.000 0.274 210 S C -1.209 173.536 174.600 0.241 0.000 1.157 210 S CA -0.926 57.346 58.200 0.120 0.000 0.826 210 S CB 0.792 64.009 63.200 0.029 0.000 1.139 210 S HN 0.543 nan 8.310 nan 0.000 0.474 211 F N -0.417 119.627 119.950 0.155 0.000 2.645 211 F HA 0.686 5.212 4.527 -0.001 0.000 0.310 211 F C -1.197 174.713 175.800 0.184 0.000 1.102 211 F CA -0.960 57.127 58.000 0.145 0.000 0.952 211 F CB 1.390 40.476 39.000 0.142 0.000 1.326 211 F HN 0.662 nan 8.300 nan 0.000 0.456 212 N N 2.678 121.572 118.700 0.324 0.000 2.469 212 N HA 0.213 4.953 4.740 -0.001 0.000 0.253 212 N C 0.845 176.569 175.510 0.357 0.000 0.970 212 N CA -0.355 52.817 53.050 0.203 0.000 0.940 212 N CB 1.532 40.098 38.487 0.131 0.000 1.128 212 N HN 1.009 nan 8.380 nan 0.000 0.503 213 R N 2.760 123.464 120.500 0.340 0.000 2.154 213 R HA -0.151 4.188 4.340 -0.001 0.000 0.248 213 R C 1.501 177.919 176.300 0.196 0.000 1.155 213 R CA 2.163 58.468 56.100 0.343 0.000 0.979 213 R CB -0.332 30.033 30.300 0.109 0.000 0.869 213 R HN 0.671 nan 8.270 nan 0.000 0.452 214 G N 0.335 109.215 108.800 0.134 0.000 2.402 214 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.216 214 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.216 214 G C 0.904 175.862 174.900 0.097 0.000 1.162 214 G CA 0.634 45.787 45.100 0.089 0.000 0.777 214 G HN 0.476 nan 8.290 nan 0.000 0.539 215 E N -1.083 119.190 120.200 0.121 0.000 2.511 215 E HA 0.240 4.590 4.350 -0.001 0.000 0.196 215 E C 1.228 177.893 176.600 0.107 0.000 1.066 215 E CA -0.097 56.366 56.400 0.104 0.000 0.871 215 E CB -0.092 29.674 29.700 0.110 0.000 0.863 215 E HN 0.377 nan 8.360 nan 0.000 0.520 216 C N -1.271 118.110 119.300 0.135 0.000 0.168 216 C HA -0.271 4.188 4.460 -0.001 0.000 0.017 216 C C 2.189 177.214 174.990 0.059 0.000 0.171 216 C CA 0.616 59.695 59.018 0.102 0.000 0.499 216 C CB -1.242 26.532 27.740 0.058 0.000 3.212 216 C HN 0.516 nan 8.230 nan 0.000 1.118 217 G N 0.664 109.453 108.800 -0.018 0.000 2.608 217 G HA2 0.576 4.536 3.960 -0.001 0.000 0.210 217 G HA3 0.576 4.536 3.960 -0.001 0.000 0.210 217 G C 0.643 175.530 174.900 -0.022 0.000 1.139 217 G CA 1.604 46.648 45.100 -0.094 0.000 0.812 217 G HN 1.679 nan 8.290 nan 0.000 0.529 218 A N -0.037 122.788 122.820 0.007 0.000 3.033 218 A HA 0.660 4.980 4.320 -0.001 0.000 0.223 218 A C 1.149 178.757 177.584 0.040 0.000 1.797 218 A CA 0.285 52.333 52.037 0.019 0.000 0.856 218 A CB -0.134 18.874 19.000 0.014 0.000 1.798 218 A HN 0.643 nan 8.150 nan 0.000 0.629 219 G N -0.442 108.379 108.800 0.035 0.000 4.403 219 G HA2 0.550 4.509 3.960 -0.001 0.000 0.297 219 G HA3 0.550 4.509 3.960 -0.001 0.000 0.297 219 G C 0.170 175.091 174.900 0.036 0.000 1.325 219 G CA 0.649 45.773 45.100 0.041 0.000 1.378 219 G HN 0.985 nan 8.290 nan 0.000 0.595 220 A N 0.000 122.844 122.820 0.041 0.000 2.254 220 A HA 0.000 4.320 4.320 -0.001 0.000 0.244 220 A CA 0.000 52.058 52.037 0.035 0.000 0.836 220 A CB 0.000 19.022 19.000 0.036 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486