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 1um5_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 NRGECG 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 0.000 176.874 176.870 0.007 0.000 1.165 2 L CA 0.000 54.845 54.840 0.009 0.000 0.813 2 L CB 0.000 42.064 42.059 0.009 0.000 0.961 3 D N 1.611 122.017 120.400 0.010 0.000 2.399 3 D HA 0.557 5.198 4.640 0.001 0.000 0.241 3 D C 0.294 176.594 176.300 -0.000 0.000 1.133 3 D CA 0.424 54.428 54.000 0.007 0.000 0.890 3 D CB 1.281 42.090 40.800 0.015 0.000 1.201 3 D HN 0.625 nan 8.370 nan 0.000 0.432 4 I N 2.547 123.108 120.570 -0.015 0.000 2.416 4 I HA 0.005 4.176 4.170 0.001 0.000 0.288 4 I C 0.658 176.766 176.117 -0.016 0.000 1.051 4 I CA -0.389 60.897 61.300 -0.023 0.000 1.375 4 I CB 0.482 38.451 38.000 -0.050 0.000 1.407 4 I HN -0.020 nan 8.210 nan 0.000 0.516 5 Q N 6.942 126.742 119.800 -0.001 0.000 2.274 5 Q HA 0.433 4.773 4.340 0.001 0.000 0.256 5 Q C -0.681 175.323 176.000 0.007 0.000 0.927 5 Q CA -0.446 55.364 55.803 0.012 0.000 0.939 5 Q CB 2.160 30.912 28.738 0.023 0.000 1.201 5 Q HN 0.456 nan 8.270 nan 0.000 0.426 6 M N 2.313 121.919 119.600 0.010 0.000 2.114 6 M HA 0.284 4.764 4.480 0.001 0.000 0.332 6 M C -0.380 175.945 176.300 0.041 0.000 1.014 6 M CA -0.414 54.888 55.300 0.002 0.000 0.956 6 M CB 1.101 33.679 32.600 -0.036 0.000 1.551 6 M HN 0.238 nan 8.290 nan 0.000 0.427 7 T N 3.445 118.031 114.554 0.053 0.000 2.753 7 T HA 0.368 4.719 4.350 0.001 0.000 0.297 7 T C -0.087 174.667 174.700 0.090 0.000 0.981 7 T CA -0.357 61.785 62.100 0.069 0.000 0.956 7 T CB 1.017 69.923 68.868 0.063 0.000 0.936 7 T HN 0.555 nan 8.240 nan 0.000 0.463 8 Q N 2.766 122.626 119.800 0.100 0.000 2.293 8 Q HA 0.608 4.948 4.340 0.001 0.000 0.261 8 Q C -0.750 175.322 176.000 0.119 0.000 0.960 8 Q CA -0.611 55.273 55.803 0.135 0.000 0.882 8 Q CB 0.819 29.644 28.738 0.145 0.000 1.275 8 Q HN 0.767 nan 8.270 nan 0.000 0.445 9 S N 3.424 119.204 115.700 0.135 0.000 2.564 9 S HA 0.732 5.203 4.470 0.001 0.000 0.274 9 S C -2.839 171.815 174.600 0.091 0.000 1.124 9 S CA -1.326 56.932 58.200 0.097 0.000 0.869 9 S CB 1.972 65.218 63.200 0.076 0.000 1.105 9 S HN 0.519 nan 8.310 nan 0.000 0.472 10 P HA 0.295 nan 4.420 nan 0.000 0.278 10 P C 0.737 178.068 177.300 0.052 0.000 1.266 10 P CA -0.584 62.547 63.100 0.051 0.000 0.807 10 P CB 0.908 32.630 31.700 0.038 0.000 1.094 11 S N -1.422 114.304 115.700 0.044 0.000 2.496 11 S HA 0.068 4.539 4.470 0.001 0.000 0.224 11 S C 0.838 175.454 174.600 0.027 0.000 0.996 11 S CA 0.291 58.511 58.200 0.033 0.000 0.927 11 S CB -0.411 62.809 63.200 0.034 0.000 0.774 11 S HN 0.621 nan 8.310 nan 0.000 0.524 12 S N 0.154 115.876 115.700 0.038 0.000 2.546 12 S HA 0.674 5.145 4.470 0.001 0.000 0.272 12 S C -1.761 172.869 174.600 0.049 0.000 1.140 12 S CA -0.778 57.450 58.200 0.046 0.000 0.920 12 S CB 1.613 64.846 63.200 0.055 0.000 1.083 12 S HN 0.368 nan 8.310 nan 0.000 0.476 13 L N 3.666 124.921 121.223 0.054 0.000 2.439 13 L HA 0.735 5.076 4.340 0.001 0.000 0.270 13 L C -0.605 176.307 176.870 0.070 0.000 0.972 13 L CA 0.050 54.917 54.840 0.046 0.000 0.836 13 L CB 1.805 43.875 42.059 0.019 0.000 1.255 13 L HN 0.727 nan 8.230 nan 0.000 0.404 14 S N 3.808 119.554 115.700 0.076 0.000 2.451 14 S HA 0.974 5.445 4.470 0.001 0.000 0.301 14 S C -0.670 173.971 174.600 0.068 0.000 1.116 14 S CA 0.177 58.438 58.200 0.102 0.000 1.093 14 S CB 1.005 64.275 63.200 0.116 0.000 1.017 14 S HN 1.113 nan 8.310 nan 0.000 0.482 15 A N 3.424 126.282 122.820 0.064 0.000 2.574 15 A HA 0.718 5.039 4.320 0.001 0.000 0.297 15 A C -0.274 177.320 177.584 0.016 0.000 1.062 15 A CA -0.716 51.337 52.037 0.027 0.000 0.686 15 A CB 1.441 20.440 19.000 -0.001 0.000 1.285 15 A HN 0.715 nan 8.150 nan 0.000 0.403 16 S N 0.727 116.427 115.700 -0.001 0.000 2.579 16 S HA 0.402 4.873 4.470 0.001 0.000 0.275 16 S C 0.427 175.007 174.600 -0.033 0.000 1.345 16 S CA -0.358 57.831 58.200 -0.019 0.000 1.031 16 S CB 0.178 63.367 63.200 -0.017 0.000 0.892 16 S HN 0.533 nan 8.310 nan 0.000 0.529 17 L N 1.815 123.011 121.223 -0.046 0.000 2.485 17 L HA 0.292 4.633 4.340 0.001 0.000 0.275 17 L C 1.633 178.475 176.870 -0.047 0.000 1.207 17 L CA 0.712 55.523 54.840 -0.048 0.000 0.855 17 L CB -0.238 41.788 42.059 -0.056 0.000 1.114 17 L HN 1.045 nan 8.230 nan 0.000 0.485 18 G N 0.931 109.699 108.800 -0.053 0.000 2.253 18 G HA2 -0.222 3.739 3.960 0.001 0.000 0.251 18 G HA3 -0.222 3.739 3.960 0.001 0.000 0.251 18 G C 0.347 175.209 174.900 -0.063 0.000 0.998 18 G CA -0.306 44.761 45.100 -0.056 0.000 0.621 18 G HN 0.550 nan 8.290 nan 0.000 0.524 19 E N 0.816 120.979 120.200 -0.061 0.000 2.392 19 E HA 0.279 4.629 4.350 0.001 0.000 0.264 19 E C 0.866 177.412 176.600 -0.089 0.000 1.024 19 E CA -0.337 56.025 56.400 -0.064 0.000 0.903 19 E CB 0.679 30.348 29.700 -0.052 0.000 0.963 19 E HN 0.585 nan 8.360 nan 0.000 0.432 20 R N 1.910 122.357 120.500 -0.088 0.000 2.308 20 R HA 0.327 4.667 4.340 0.001 0.000 0.305 20 R C -0.546 175.686 176.300 -0.113 0.000 1.053 20 R CA -0.455 55.577 56.100 -0.113 0.000 0.957 20 R CB 0.482 30.724 30.300 -0.096 0.000 1.022 20 R HN 0.278 nan 8.270 nan 0.000 0.461 21 V N 0.285 120.108 119.914 -0.152 0.000 2.789 21 V HA 0.684 4.805 4.120 0.001 0.000 0.311 21 V C -0.819 175.163 176.094 -0.186 0.000 1.073 21 V CA -0.715 61.496 62.300 -0.148 0.000 0.921 21 V CB 2.199 33.931 31.823 -0.152 0.000 1.009 21 V HN 0.728 nan 8.190 nan 0.000 0.426 22 S N 4.081 119.689 115.700 -0.153 0.000 2.536 22 S HA 0.819 5.290 4.470 0.001 0.000 0.287 22 S C -0.733 173.780 174.600 -0.144 0.000 1.101 22 S CA -0.653 57.446 58.200 -0.168 0.000 0.950 22 S CB 1.491 64.624 63.200 -0.112 0.000 1.056 22 S HN 0.776 nan 8.310 nan 0.000 0.481 23 L N 2.123 123.224 121.223 -0.203 0.000 2.334 23 L HA 0.645 4.985 4.340 0.001 0.000 0.276 23 L C -0.192 176.710 176.870 0.053 0.000 1.014 23 L CA -0.638 54.143 54.840 -0.098 0.000 0.815 23 L CB 2.083 44.029 42.059 -0.189 0.000 1.268 23 L HN 0.496 nan 8.230 nan 0.000 0.428 24 T N 0.657 115.333 114.554 0.204 0.000 2.856 24 T HA 0.399 4.750 4.350 0.001 0.000 0.283 24 T C -1.067 173.853 174.700 0.367 0.000 1.008 24 T CA -0.406 61.864 62.100 0.284 0.000 0.997 24 T CB 1.733 70.695 68.868 0.156 0.000 0.992 24 T HN 0.661 nan 8.240 nan 0.000 0.454 25 c N 4.446 123.275 118.600 0.382 0.000 2.432 25 c HA 0.591 5.162 4.570 0.001 0.000 0.334 25 c C -0.517 173.701 174.090 0.214 0.000 1.155 25 c CA -0.779 55.687 56.329 0.229 0.000 1.335 25 c CB 0.134 42.682 42.510 0.064 0.000 1.964 25 c HN 0.882 nan 8.230 nan 0.000 0.444 26 R N 3.889 124.477 120.500 0.147 0.000 2.255 26 R HA 0.621 4.962 4.340 0.001 0.000 0.326 26 R C -0.007 176.356 176.300 0.104 0.000 0.986 26 R CA -0.029 56.155 56.100 0.140 0.000 0.847 26 R CB 1.719 32.078 30.300 0.098 0.000 1.111 26 R HN 0.892 nan 8.270 nan 0.000 0.452 27 A N 1.809 124.709 122.820 0.133 0.000 2.301 27 A HA 0.146 4.467 4.320 0.001 0.000 0.298 27 A C 1.128 178.747 177.584 0.057 0.000 1.185 27 A CA -0.380 51.697 52.037 0.066 0.000 0.830 27 A CB 0.761 19.805 19.000 0.073 0.000 1.112 27 A HN 0.854 nan 8.150 nan 0.000 0.508 28 S N 1.783 117.501 115.700 0.030 0.000 2.555 28 S HA 0.052 4.522 4.470 0.001 0.000 0.230 28 S C 0.549 175.163 174.600 0.023 0.000 0.978 28 S CA 0.697 58.913 58.200 0.027 0.000 0.934 28 S CB -0.250 62.962 63.200 0.020 0.000 0.766 28 S HN 0.776 nan 8.310 nan 0.000 0.533 29 Q N -0.275 119.537 119.800 0.021 0.000 2.565 29 Q HA 0.401 4.741 4.340 0.001 0.000 0.294 29 Q C -1.563 174.454 176.000 0.028 0.000 1.005 29 Q CA -1.032 54.782 55.803 0.018 0.000 0.771 29 Q CB 0.786 29.527 28.738 0.005 0.000 1.486 29 Q HN 0.015 nan 8.270 nan 0.000 0.422 30 E N 2.194 122.410 120.200 0.028 0.000 2.328 30 E HA 0.038 4.388 4.350 0.001 0.000 0.265 30 E C -0.002 176.615 176.600 0.029 0.000 1.057 30 E CA 0.282 56.706 56.400 0.039 0.000 0.916 30 E CB 0.330 30.047 29.700 0.028 0.000 0.993 30 E HN 0.619 nan 8.360 nan 0.000 0.446 31 I N 0.190 120.782 120.570 0.037 0.000 4.025 31 I HA 0.179 4.349 4.170 0.001 0.000 0.336 31 I C 0.165 176.281 176.117 -0.002 0.000 1.390 31 I CA -0.441 60.856 61.300 -0.006 0.000 1.099 31 I CB 0.140 38.063 38.000 -0.128 0.000 1.049 31 I HN 0.182 nan 8.210 nan 0.000 0.394 32 S N 1.908 117.607 115.700 -0.000 0.000 3.549 32 S HA -0.191 4.280 4.470 0.001 0.000 0.366 32 S C 1.358 175.756 174.600 -0.337 0.000 1.012 32 S CA 0.863 58.990 58.200 -0.122 0.000 1.141 32 S CB -2.089 61.036 63.200 -0.125 0.000 0.910 32 S HN 1.472 nan 8.310 nan 0.000 0.471 33 G N -0.803 107.940 108.800 -0.095 0.000 2.148 33 G HA2 -0.351 3.610 3.960 0.001 0.000 0.254 33 G HA3 -0.351 3.610 3.960 0.001 0.000 0.254 33 G C -0.172 174.527 174.900 -0.335 0.000 0.981 33 G CA 0.348 45.393 45.100 -0.092 0.000 0.670 33 G HN 0.707 nan 8.290 nan 0.000 0.528 34 Y N -0.477 119.614 120.300 -0.349 0.000 2.767 34 Y HA 0.641 5.192 4.550 0.001 0.000 0.354 34 Y C 0.606 176.044 175.900 -0.769 0.000 1.292 34 Y CA -0.870 56.732 58.100 -0.831 0.000 1.749 34 Y CB 0.281 38.129 38.460 -1.021 0.000 1.841 34 Y HN 0.316 nan 8.280 nan 0.000 0.454 35 L N 1.440 122.526 121.223 -0.227 0.000 2.362 35 L HA 0.532 4.872 4.340 0.001 0.000 0.275 35 L C -1.623 175.357 176.870 0.183 0.000 0.998 35 L CA -0.990 53.723 54.840 -0.212 0.000 0.820 35 L CB 1.431 43.059 42.059 -0.718 0.000 1.270 35 L HN 0.297 nan 8.230 nan 0.000 0.415 36 Y N 3.760 124.067 120.300 0.012 0.000 2.393 36 Y HA 0.590 5.141 4.550 0.001 0.000 0.341 36 Y C -1.633 174.214 175.900 -0.087 0.000 0.988 36 Y CA -0.611 57.545 58.100 0.093 0.000 1.078 36 Y CB 1.403 39.900 38.460 0.060 0.000 1.203 36 Y HN 0.657 nan 8.280 nan 0.000 0.453 37 W N 8.062 129.388 121.300 0.043 0.000 2.702 37 W HA 0.604 5.265 4.660 0.001 0.000 0.331 37 W C -1.489 175.030 176.519 -0.002 0.000 1.049 37 W CA -0.825 56.596 57.345 0.127 0.000 1.230 37 W CB 1.815 31.346 29.460 0.119 0.000 1.408 37 W HN 0.502 nan 8.180 nan 0.000 0.492 38 L N 0.208 121.716 121.223 0.475 0.000 2.333 38 L HA 0.684 5.025 4.340 0.001 0.000 0.263 38 L C -0.690 176.360 176.870 0.299 0.000 1.014 38 L CA -1.287 53.744 54.840 0.318 0.000 0.820 38 L CB 1.697 44.003 42.059 0.410 0.000 1.352 38 L HN 0.461 nan 8.230 nan 0.000 0.421 39 Q N 1.237 121.090 119.800 0.089 0.000 2.333 39 Q HA 0.441 4.782 4.340 0.001 0.000 0.267 39 Q C -1.463 174.473 176.000 -0.106 0.000 1.012 39 Q CA -0.569 55.133 55.803 -0.168 0.000 0.824 39 Q CB 1.852 30.459 28.738 -0.218 0.000 1.290 39 Q HN 0.825 nan 8.270 nan 0.000 0.449 40 Q N 3.619 123.332 119.800 -0.146 0.000 2.333 40 Q HA 0.324 4.664 4.340 0.001 0.000 0.268 40 Q C -1.087 174.839 176.000 -0.123 0.000 1.007 40 Q CA -0.772 54.993 55.803 -0.063 0.000 0.810 40 Q CB 1.203 29.965 28.738 0.040 0.000 1.264 40 Q HN 0.418 nan 8.270 nan 0.000 0.452 41 K N 3.623 123.979 120.400 -0.073 0.000 2.090 41 K HA 0.233 4.553 4.320 0.001 0.000 0.250 41 K C -1.890 174.713 176.600 0.005 0.000 1.004 41 K CA -1.924 54.339 56.287 -0.040 0.000 0.919 41 K CB 0.668 33.169 32.500 0.003 0.000 1.045 41 K HN 0.446 nan 8.250 nan 0.000 0.471 42 P HA -0.182 nan 4.420 nan 0.000 0.218 42 P C 0.388 177.729 177.300 0.068 0.000 1.146 42 P CA 1.356 64.521 63.100 0.107 0.000 0.813 42 P CB 0.131 31.962 31.700 0.219 0.000 0.778 43 D N -1.990 118.440 120.400 0.051 0.000 2.349 43 D HA 0.060 4.700 4.640 0.001 0.000 0.224 43 D C 1.438 177.749 176.300 0.017 0.000 1.029 43 D CA 0.713 54.733 54.000 0.033 0.000 0.879 43 D CB -0.893 39.923 40.800 0.027 0.000 0.906 43 D HN 0.248 nan 8.370 nan 0.000 0.528 44 G N -0.692 108.115 108.800 0.012 0.000 2.194 44 G HA2 -0.254 3.707 3.960 0.001 0.000 0.236 44 G HA3 -0.254 3.707 3.960 0.001 0.000 0.236 44 G C 0.419 175.312 174.900 -0.012 0.000 0.987 44 G CA 0.167 45.266 45.100 -0.003 0.000 0.635 44 G HN 0.443 nan 8.290 nan 0.000 0.520 45 T N 1.678 116.228 114.554 -0.007 0.000 2.853 45 T HA 0.501 4.851 4.350 0.001 0.000 0.298 45 T C 0.595 175.287 174.700 -0.014 0.000 0.978 45 T CA 0.521 62.615 62.100 -0.009 0.000 1.152 45 T CB 1.021 69.886 68.868 -0.004 0.000 0.914 45 T HN 0.343 nan 8.240 nan 0.000 0.539 46 I N 4.114 124.678 120.570 -0.009 0.000 2.441 46 I HA 0.504 4.675 4.170 0.001 0.000 0.295 46 I C 0.155 176.282 176.117 0.017 0.000 0.994 46 I CA -0.849 60.453 61.300 0.003 0.000 1.144 46 I CB 1.538 39.541 38.000 0.006 0.000 1.314 46 I HN 0.593 nan 8.210 nan 0.000 0.445 47 K N 5.337 125.749 120.400 0.020 0.000 2.508 47 K HA 0.551 4.871 4.320 0.001 0.000 0.260 47 K C -0.934 175.678 176.600 0.021 0.000 0.949 47 K CA -1.086 55.210 56.287 0.015 0.000 0.834 47 K CB 2.163 34.649 32.500 -0.022 0.000 1.365 47 K HN 0.462 nan 8.250 nan 0.000 0.437 48 R N 2.551 123.055 120.500 0.008 0.000 2.442 48 R HA 0.137 4.478 4.340 0.001 0.000 0.291 48 R C -0.009 176.213 176.300 -0.131 0.000 1.069 48 R CA -0.054 55.978 56.100 -0.113 0.000 1.022 48 R CB 0.359 30.590 30.300 -0.115 0.000 0.976 48 R HN 0.850 nan 8.270 nan 0.000 0.443 49 L N 4.200 125.330 121.223 -0.155 0.000 2.435 49 L HA 0.314 4.655 4.340 0.001 0.000 0.195 49 L C 0.339 177.182 176.870 -0.046 0.000 1.072 49 L CA 0.133 54.895 54.840 -0.129 0.000 0.833 49 L CB 0.233 42.226 42.059 -0.110 0.000 1.081 49 L HN 0.529 nan 8.230 nan 0.000 0.485 50 I N -0.869 119.699 120.570 -0.004 0.000 2.769 50 I HA 0.323 4.494 4.170 0.001 0.000 0.298 50 I C -1.246 174.932 176.117 0.101 0.000 1.128 50 I CA -0.659 60.688 61.300 0.078 0.000 1.031 50 I CB 2.078 40.220 38.000 0.236 0.000 1.235 50 I HN 0.046 nan 8.210 nan 0.000 0.423 51 Y N 1.305 121.633 120.300 0.047 0.000 2.588 51 Y HA 0.749 5.299 4.550 0.001 0.000 0.343 51 Y C 0.396 176.444 175.900 0.246 0.000 1.065 51 Y CA -1.116 57.085 58.100 0.169 0.000 1.038 51 Y CB 1.417 39.950 38.460 0.123 0.000 1.297 51 Y HN 0.799 nan 8.280 nan 0.000 0.467 52 A N 1.029 124.140 122.820 0.485 0.000 2.832 52 A HA 0.055 4.376 4.320 0.001 0.000 0.280 52 A C 1.879 179.528 177.584 0.108 0.000 1.464 52 A CA 1.783 53.963 52.037 0.239 0.000 0.804 52 A CB -2.347 16.747 19.000 0.158 0.000 1.020 52 A HN 2.912 nan 8.150 nan 0.000 0.563 53 G N -2.142 106.767 108.800 0.181 0.000 2.480 53 G HA2 -0.243 3.717 3.960 0.001 0.000 0.246 53 G HA3 -0.243 3.717 3.960 0.001 0.000 0.246 53 G C 1.426 176.460 174.900 0.223 0.000 1.073 53 G CA 1.979 47.235 45.100 0.259 0.000 0.643 53 G HN 2.479 nan 8.290 nan 0.000 0.525 54 S N -1.688 114.063 115.700 0.085 0.000 2.817 54 S HA 0.398 4.868 4.470 0.001 0.000 0.262 54 S C 0.282 174.842 174.600 -0.068 0.000 1.051 54 S CA 0.978 59.196 58.200 0.029 0.000 1.185 54 S CB 0.682 63.894 63.200 0.020 0.000 1.152 54 S HN 0.608 nan 8.310 nan 0.000 0.653 55 T N 3.945 118.376 114.554 -0.205 0.000 2.729 55 T HA 0.473 4.824 4.350 0.001 0.000 0.296 55 T C -0.470 174.031 174.700 -0.331 0.000 0.928 55 T CA -0.243 61.635 62.100 -0.369 0.000 1.045 55 T CB 0.842 69.243 68.868 -0.778 0.000 0.902 55 T HN 0.290 nan 8.240 nan 0.000 0.500 56 L N 4.570 125.708 121.223 -0.142 0.000 2.360 56 L HA 0.226 4.567 4.340 0.001 0.000 0.276 56 L C 0.580 177.463 176.870 0.022 0.000 1.121 56 L CA -0.241 54.575 54.840 -0.039 0.000 0.845 56 L CB 0.396 42.458 42.059 0.005 0.000 1.143 56 L HN 0.578 nan 8.230 nan 0.000 0.452 57 D N 2.222 122.672 120.400 0.083 0.000 2.472 57 D HA -0.094 4.547 4.640 0.001 0.000 0.237 57 D C 1.038 177.383 176.300 0.075 0.000 1.141 57 D CA 0.718 54.804 54.000 0.144 0.000 0.875 57 D CB 1.295 42.142 40.800 0.079 0.000 1.192 57 D HN 0.790 nan 8.370 nan 0.000 0.450 58 S N 2.187 117.938 115.700 0.085 0.000 2.419 58 S HA -0.102 4.369 4.470 0.001 0.000 0.235 58 S C 1.650 176.271 174.600 0.035 0.000 1.019 58 S CA 1.029 59.262 58.200 0.055 0.000 0.982 58 S CB -0.121 63.112 63.200 0.055 0.000 0.789 58 S HN 0.572 nan 8.310 nan 0.000 0.490 59 G N 0.453 109.268 108.800 0.024 0.000 3.284 59 G HA2 0.456 4.417 3.960 0.001 0.000 0.236 59 G HA3 0.456 4.417 3.960 0.001 0.000 0.236 59 G C -0.057 174.845 174.900 0.003 0.000 1.158 59 G CA -0.190 44.918 45.100 0.013 0.000 0.774 59 G HN 0.410 nan 8.290 nan 0.000 0.545 60 V N 2.294 122.207 119.914 -0.003 0.000 2.532 60 V HA 0.358 4.479 4.120 0.001 0.000 0.295 60 V C -1.754 174.379 176.094 0.065 0.000 1.041 60 V CA -1.880 60.406 62.300 -0.023 0.000 0.926 60 V CB 2.044 33.800 31.823 -0.111 0.000 0.992 60 V HN 0.087 nan 8.190 nan 0.000 0.457 61 P HA 0.172 nan 4.420 nan 0.000 0.271 61 P C 0.219 177.647 177.300 0.212 0.000 1.218 61 P CA -0.415 62.792 63.100 0.178 0.000 0.780 61 P CB 0.800 32.622 31.700 0.203 0.000 0.901 62 K N 1.953 122.421 120.400 0.113 0.000 2.442 62 K HA -0.134 4.186 4.320 0.001 0.000 0.198 62 K C 1.836 178.462 176.600 0.045 0.000 1.044 62 K CA 0.955 57.288 56.287 0.075 0.000 0.948 62 K CB -0.305 32.216 32.500 0.035 0.000 0.762 62 K HN 0.591 nan 8.250 nan 0.000 0.472 63 R N -0.626 119.885 120.500 0.018 0.000 2.237 63 R HA 0.012 4.353 4.340 0.001 0.000 0.219 63 R C 0.299 176.458 176.300 -0.235 0.000 1.080 63 R CA 0.386 56.408 56.100 -0.129 0.000 0.995 63 R CB -0.298 29.874 30.300 -0.213 0.000 0.875 63 R HN -0.111 nan 8.270 nan 0.000 0.462 64 F N 1.940 121.853 119.950 -0.062 0.000 2.396 64 F HA 0.287 4.815 4.527 0.001 0.000 0.343 64 F C 0.609 176.355 175.800 -0.089 0.000 1.104 64 F CA -0.114 57.830 58.000 -0.092 0.000 1.161 64 F CB 1.604 40.564 39.000 -0.067 0.000 1.146 64 F HN 0.120 nan 8.300 nan 0.000 0.522 65 S N 1.229 116.955 115.700 0.043 0.000 2.607 65 S HA 0.924 5.395 4.470 0.001 0.000 0.273 65 S C -0.792 173.784 174.600 -0.041 0.000 1.148 65 S CA -0.796 57.407 58.200 0.005 0.000 0.833 65 S CB 1.732 64.915 63.200 -0.027 0.000 1.130 65 S HN 0.946 nan 8.310 nan 0.000 0.470 66 G N 0.191 108.990 108.800 -0.001 0.000 2.571 66 G HA2 0.725 4.685 3.960 0.001 0.000 0.304 66 G HA3 0.725 4.685 3.960 0.001 0.000 0.304 66 G C -0.807 174.139 174.900 0.076 0.000 1.314 66 G CA -0.403 44.721 45.100 0.041 0.000 0.975 66 G HN 1.572 nan 8.290 nan 0.000 0.485 67 S N 0.250 116.015 115.700 0.109 0.000 2.638 67 S HA 0.823 5.294 4.470 0.001 0.000 0.274 67 S C -0.839 173.796 174.600 0.058 0.000 1.157 67 S CA -1.030 57.209 58.200 0.065 0.000 0.826 67 S CB 2.531 65.734 63.200 0.004 0.000 1.139 67 S HN 0.936 nan 8.310 nan 0.000 0.474 68 R N 0.218 120.675 120.500 -0.072 0.000 2.628 68 R HA 0.671 5.012 4.340 0.001 0.000 0.288 68 R C -1.682 174.468 176.300 -0.249 0.000 0.980 68 R CA -0.473 55.433 56.100 -0.323 0.000 0.891 68 R CB 1.929 31.954 30.300 -0.458 0.000 1.188 68 R HN 0.898 nan 8.270 nan 0.000 0.450 69 S N 2.318 117.850 115.700 -0.281 0.000 2.652 69 S HA 0.508 4.978 4.470 0.001 0.000 0.252 69 S C 0.469 174.959 174.600 -0.184 0.000 1.219 69 S CA -0.262 57.835 58.200 -0.171 0.000 1.151 69 S CB 1.371 64.511 63.200 -0.099 0.000 1.080 69 S HN 1.171 nan 8.310 nan 0.000 0.481 70 G N 3.338 112.031 108.800 -0.177 0.000 2.574 70 G HA2 -0.338 3.623 3.960 0.001 0.000 0.301 70 G HA3 -0.338 3.623 3.960 0.001 0.000 0.301 70 G C 0.807 175.609 174.900 -0.163 0.000 1.166 70 G CA 0.347 45.370 45.100 -0.130 0.000 0.971 70 G HN 1.052 nan 8.290 nan 0.000 0.542 71 S N 1.902 117.556 115.700 -0.076 0.000 2.577 71 S HA 0.283 4.753 4.470 0.001 0.000 0.219 71 S C -0.067 174.557 174.600 0.038 0.000 0.962 71 S CA 0.359 58.566 58.200 0.012 0.000 0.921 71 S CB 0.172 63.407 63.200 0.059 0.000 0.789 71 S HN 0.535 nan 8.310 nan 0.000 0.497 72 D N 1.118 121.462 120.400 -0.094 0.000 2.198 72 D HA 0.363 5.004 4.640 0.001 0.000 0.245 72 D C -0.917 175.310 176.300 -0.120 0.000 1.079 72 D CA -0.037 53.962 54.000 -0.001 0.000 0.854 72 D CB 0.932 41.735 40.800 0.005 0.000 1.148 72 D HN 0.171 nan 8.370 nan 0.000 0.456 73 Y N 0.206 120.588 120.300 0.137 0.000 2.446 73 Y HA 0.374 4.925 4.550 0.001 0.000 0.345 73 Y C 0.384 176.501 175.900 0.361 0.000 0.984 73 Y CA -0.571 57.660 58.100 0.219 0.000 1.058 73 Y CB 2.108 40.691 38.460 0.205 0.000 1.220 73 Y HN 0.113 nan 8.280 nan 0.000 0.455 74 S N 2.579 118.533 115.700 0.423 0.000 2.542 74 S HA 0.620 5.090 4.470 0.001 0.000 0.293 74 S C -1.802 172.767 174.600 -0.052 0.000 1.089 74 S CA -0.631 57.702 58.200 0.220 0.000 0.961 74 S CB 1.668 64.900 63.200 0.052 0.000 1.062 74 S HN 0.495 nan 8.310 nan 0.000 0.483 75 L N 2.810 123.682 121.223 -0.585 0.000 2.305 75 L HA 0.740 5.081 4.340 0.001 0.000 0.284 75 L C -0.261 176.313 176.870 -0.494 0.000 1.013 75 L CA 0.249 54.555 54.840 -0.890 0.000 0.819 75 L CB 1.602 42.601 42.059 -1.767 0.000 1.227 75 L HN 0.654 nan 8.230 nan 0.000 0.417 76 T N 5.826 120.185 114.554 -0.325 0.000 2.841 76 T HA 0.640 4.991 4.350 0.001 0.000 0.283 76 T C -0.621 173.883 174.700 -0.327 0.000 1.000 76 T CA -0.456 61.477 62.100 -0.279 0.000 0.977 76 T CB 0.639 69.395 68.868 -0.186 0.000 0.979 76 T HN 0.486 nan 8.240 nan 0.000 0.446 77 I N 4.679 125.011 120.570 -0.396 0.000 2.330 77 I HA 0.209 4.380 4.170 0.001 0.000 0.289 77 I C 1.704 177.623 176.117 -0.330 0.000 1.001 77 I CA -0.597 60.383 61.300 -0.533 0.000 1.193 77 I CB 1.969 39.586 38.000 -0.639 0.000 1.345 77 I HN 0.880 nan 8.210 nan 0.000 0.461 78 S N 3.633 119.166 115.700 -0.278 0.000 2.399 78 S HA -0.089 4.381 4.470 0.001 0.000 0.231 78 S C 0.703 175.210 174.600 -0.155 0.000 1.022 78 S CA 0.757 58.850 58.200 -0.178 0.000 0.983 78 S CB -0.211 62.907 63.200 -0.138 0.000 0.803 78 S HN 0.734 nan 8.310 nan 0.000 0.480 79 S N 0.347 115.942 115.700 -0.176 0.000 2.652 79 S HA 0.530 5.001 4.470 0.001 0.000 0.273 79 S C -1.090 173.420 174.600 -0.149 0.000 1.172 79 S CA -0.975 57.146 58.200 -0.132 0.000 1.009 79 S CB 0.847 63.990 63.200 -0.094 0.000 1.094 79 S HN 0.334 nan 8.310 nan 0.000 0.471 80 L N 3.087 124.229 121.223 -0.134 0.000 2.513 80 L HA 0.435 4.776 4.340 0.001 0.000 0.272 80 L C 0.050 176.877 176.870 -0.071 0.000 1.187 80 L CA 1.156 55.925 54.840 -0.119 0.000 0.895 80 L CB 0.133 42.139 42.059 -0.090 0.000 1.147 80 L HN 0.733 nan 8.230 nan 0.000 0.483 81 E N 2.195 122.365 120.200 -0.049 0.000 2.221 81 E HA 0.227 4.577 4.350 0.001 0.000 0.268 81 E C 0.873 177.490 176.600 0.028 0.000 0.933 81 E CA 0.336 56.730 56.400 -0.010 0.000 0.809 81 E CB 1.731 31.433 29.700 0.004 0.000 1.190 81 E HN 0.750 nan 8.360 nan 0.000 0.406 82 S N 1.426 117.137 115.700 0.017 0.000 2.400 82 S HA -0.218 4.253 4.470 0.001 0.000 0.232 82 S C 1.098 175.752 174.600 0.091 0.000 1.025 82 S CA 1.437 59.654 58.200 0.028 0.000 0.993 82 S CB -0.235 62.953 63.200 -0.020 0.000 0.808 82 S HN 0.437 nan 8.310 nan 0.000 0.478 83 E N 1.519 121.775 120.200 0.094 0.000 2.511 83 E HA 0.066 4.417 4.350 0.001 0.000 0.196 83 E C 0.809 177.530 176.600 0.202 0.000 1.066 83 E CA 0.646 57.126 56.400 0.133 0.000 0.871 83 E CB -0.283 29.481 29.700 0.106 0.000 0.863 83 E HN 0.542 nan 8.360 nan 0.000 0.520 84 D N 0.083 120.615 120.400 0.219 0.000 2.349 84 D HA -0.045 4.596 4.640 0.001 0.000 0.224 84 D C -0.180 176.318 176.300 0.329 0.000 1.029 84 D CA 0.016 54.202 54.000 0.311 0.000 0.879 84 D CB -0.182 40.745 40.800 0.211 0.000 0.906 84 D HN 0.172 nan 8.370 nan 0.000 0.528 85 F N 1.876 121.908 119.950 0.138 0.000 2.557 85 F HA 0.283 4.811 4.527 0.001 0.000 0.384 85 F C 0.207 176.063 175.800 0.094 0.000 1.057 85 F CA -0.250 57.818 58.000 0.113 0.000 1.169 85 F CB 0.132 39.156 39.000 0.041 0.000 1.070 85 F HN -0.037 nan 8.300 nan 0.000 0.554 86 A N 4.391 126.809 122.820 -0.669 0.000 2.456 86 A HA 0.432 4.752 4.320 0.001 0.000 0.294 86 A C -1.861 175.394 177.584 -0.549 0.000 1.057 86 A CA -1.044 50.630 52.037 -0.604 0.000 0.623 86 A CB 0.523 19.212 19.000 -0.518 0.000 1.338 86 A HN 0.484 nan 8.150 nan 0.000 0.464 87 D N 0.355 120.474 120.400 -0.469 0.000 2.217 87 D HA 0.615 5.256 4.640 0.001 0.000 0.243 87 D C -1.453 174.598 176.300 -0.416 0.000 1.054 87 D CA 0.650 54.460 54.000 -0.316 0.000 0.838 87 D CB 0.905 41.611 40.800 -0.156 0.000 1.162 87 D HN 0.349 nan 8.370 nan 0.000 0.472 88 Y N 1.219 121.463 120.300 -0.093 0.000 2.377 88 Y HA 0.445 4.995 4.550 0.001 0.000 0.339 88 Y C -0.476 175.457 175.900 0.056 0.000 1.011 88 Y CA -0.754 57.410 58.100 0.107 0.000 1.093 88 Y CB 1.279 39.822 38.460 0.138 0.000 1.201 88 Y HN 0.269 nan 8.280 nan 0.000 0.455 89 Y N 1.317 121.887 120.300 0.450 0.000 2.512 89 Y HA 0.564 5.114 4.550 0.001 0.000 0.348 89 Y C -0.001 176.087 175.900 0.313 0.000 0.990 89 Y CA -1.332 56.993 58.100 0.375 0.000 1.033 89 Y CB 1.528 40.164 38.460 0.294 0.000 1.259 89 Y HN 0.755 nan 8.280 nan 0.000 0.461 90 c N 1.926 120.584 118.600 0.097 0.000 2.349 90 c HA 0.939 5.509 4.570 0.001 0.000 0.361 90 c C -0.789 173.232 174.090 -0.115 0.000 1.189 90 c CA -1.011 55.040 56.329 -0.464 0.000 2.155 90 c CB 0.974 42.767 42.510 -1.195 0.000 2.336 90 c HN 0.840 nan 8.230 nan 0.000 0.540 91 L N 1.917 122.997 121.223 -0.238 0.000 2.543 91 L HA 0.555 4.896 4.340 0.001 0.000 0.265 91 L C -0.755 175.955 176.870 -0.267 0.000 0.945 91 L CA -0.156 54.467 54.840 -0.361 0.000 0.869 91 L CB 1.880 43.622 42.059 -0.529 0.000 1.294 91 L HN 1.005 nan 8.230 nan 0.000 0.405 92 Q N 3.413 123.038 119.800 -0.293 0.000 2.235 92 Q HA 0.501 4.842 4.340 0.001 0.000 0.250 92 Q C -0.900 174.995 176.000 -0.175 0.000 0.909 92 Q CA 0.039 55.703 55.803 -0.231 0.000 0.910 92 Q CB 1.123 29.711 28.738 -0.251 0.000 1.223 92 Q HN 0.683 nan 8.270 nan 0.000 0.432 93 Y N -0.392 119.748 120.300 -0.267 0.000 2.698 93 Y HA 0.752 5.302 4.550 0.001 0.000 0.261 93 Y C 0.721 176.383 175.900 -0.396 0.000 1.104 93 Y CA -0.476 57.406 58.100 -0.363 0.000 1.145 93 Y CB 0.048 38.301 38.460 -0.344 0.000 1.191 93 Y HN 0.687 nan 8.280 nan 0.000 0.564 94 A N 0.840 123.412 122.820 -0.414 0.000 1.930 94 A HA 0.247 4.568 4.320 0.001 0.000 0.215 94 A C 1.176 178.557 177.584 -0.339 0.000 1.176 94 A CA 1.200 53.018 52.037 -0.365 0.000 0.632 94 A CB -0.429 18.512 19.000 -0.098 0.000 0.819 94 A HN 0.566 nan 8.150 nan 0.000 0.445 95 S N -3.156 112.350 115.700 -0.324 0.000 2.671 95 S HA 0.687 5.158 4.470 0.001 0.000 0.277 95 S C -1.139 173.241 174.600 -0.367 0.000 1.165 95 S CA -0.803 57.227 58.200 -0.284 0.000 0.822 95 S CB 0.600 63.727 63.200 -0.121 0.000 1.150 95 S HN 0.181 nan 8.310 nan 0.000 0.479 96 Y N 1.513 121.771 120.300 -0.069 0.000 2.420 96 Y HA 0.610 5.161 4.550 0.001 0.000 0.334 96 Y C -1.793 174.080 175.900 -0.046 0.000 1.094 96 Y CA -1.722 56.341 58.100 -0.061 0.000 1.126 96 Y CB 1.039 39.467 38.460 -0.055 0.000 1.217 96 Y HN 0.570 nan 8.280 nan 0.000 0.462 97 P HA 0.160 nan 4.420 nan 0.000 0.271 97 P C -0.748 176.577 177.300 0.042 0.000 1.218 97 P CA -0.503 62.690 63.100 0.156 0.000 0.780 97 P CB 0.811 32.562 31.700 0.086 0.000 0.901 98 R N 1.367 121.890 120.500 0.039 0.000 2.623 98 R HA 0.305 4.645 4.340 0.001 0.000 0.271 98 R C 0.510 176.715 176.300 -0.159 0.000 1.043 98 R CA 0.333 56.332 56.100 -0.169 0.000 1.083 98 R CB -0.390 29.780 30.300 -0.217 0.000 0.974 98 R HN 0.637 nan 8.270 nan 0.000 0.436 99 T N -0.621 113.781 114.554 -0.252 0.000 2.893 99 T HA 0.652 5.003 4.350 0.001 0.000 0.293 99 T C -0.382 174.159 174.700 -0.265 0.000 1.027 99 T CA -0.733 61.285 62.100 -0.138 0.000 0.988 99 T CB 1.091 69.929 68.868 -0.049 0.000 1.043 99 T HN 0.244 nan 8.240 nan 0.000 0.461 100 F N 0.696 120.631 119.950 -0.025 0.000 2.470 100 F HA 0.696 5.224 4.527 0.001 0.000 0.329 100 F C 1.308 177.135 175.800 0.045 0.000 1.072 100 F CA -0.558 57.445 58.000 0.004 0.000 0.989 100 F CB 1.400 40.409 39.000 0.014 0.000 1.193 100 F HN 0.984 nan 8.300 nan 0.000 0.481 101 G N 0.074 109.035 108.800 0.269 0.000 2.606 101 G HA2 0.369 4.330 3.960 0.001 0.000 0.252 101 G HA3 0.369 4.330 3.960 0.001 0.000 0.252 101 G C 0.936 176.020 174.900 0.306 0.000 1.206 101 G CA -0.269 44.955 45.100 0.206 0.000 0.861 101 G HN 0.950 nan 8.290 nan 0.000 0.561 102 G N -1.074 107.845 108.800 0.197 0.000 2.848 102 G HA2 0.474 4.435 3.960 0.001 0.000 0.208 102 G HA3 0.474 4.435 3.960 0.001 0.000 0.208 102 G C 1.037 175.989 174.900 0.087 0.000 1.152 102 G CA 0.916 46.123 45.100 0.177 0.000 0.789 102 G HN 1.935 nan 8.290 nan 0.000 0.531 103 G N -1.591 107.180 108.800 -0.047 0.000 2.781 103 G HA2 0.092 4.052 3.960 0.001 0.000 0.683 103 G HA3 0.092 4.052 3.960 0.001 0.000 0.683 103 G C -0.530 174.249 174.900 -0.202 0.000 1.390 103 G CA -0.324 44.464 45.100 -0.519 0.000 0.850 103 G HN 0.690 nan 8.290 nan 0.000 0.557 104 T N 1.714 116.164 114.554 -0.175 0.000 2.881 104 T HA 0.528 4.878 4.350 0.001 0.000 0.291 104 T C -0.050 174.637 174.700 -0.022 0.000 0.990 104 T CA -0.752 61.337 62.100 -0.017 0.000 0.976 104 T CB 1.382 70.299 68.868 0.081 0.000 0.970 104 T HN 0.633 nan 8.240 nan 0.000 0.438 105 K N 2.517 122.902 120.400 -0.024 0.000 2.262 105 K HA 0.492 4.813 4.320 0.001 0.000 0.282 105 K C -0.566 176.044 176.600 0.016 0.000 1.066 105 K CA -0.629 55.634 56.287 -0.040 0.000 0.901 105 K CB 1.168 33.657 32.500 -0.018 0.000 1.089 105 K HN 0.296 nan 8.250 nan 0.000 0.476 106 V N 3.902 123.826 119.914 0.017 0.000 2.348 106 V HA 0.141 4.262 4.120 0.001 0.000 0.270 106 V C 0.076 176.237 176.094 0.113 0.000 1.037 106 V CA -0.594 61.754 62.300 0.081 0.000 0.872 106 V CB 0.602 32.519 31.823 0.156 0.000 1.002 106 V HN 0.711 nan 8.190 nan 0.000 0.464 107 E N 4.587 124.917 120.200 0.217 0.000 2.214 107 E HA 0.567 4.917 4.350 0.001 0.000 0.274 107 E C -0.976 175.789 176.600 0.275 0.000 0.977 107 E CA -0.821 55.809 56.400 0.384 0.000 0.827 107 E CB 2.171 32.064 29.700 0.321 0.000 1.130 107 E HN 0.426 nan 8.360 nan 0.000 0.394 108 I N 2.472 123.194 120.570 0.254 0.000 2.354 108 I HA 0.239 4.410 4.170 0.001 0.000 0.292 108 I C 0.043 176.185 176.117 0.041 0.000 0.989 108 I CA -0.633 60.728 61.300 0.101 0.000 1.188 108 I CB 1.145 39.158 38.000 0.021 0.000 1.342 108 I HN 0.341 nan 8.210 nan 0.000 0.457 109 K N 6.921 127.333 120.400 0.021 0.000 2.205 109 K HA 0.606 4.927 4.320 0.001 0.000 0.279 109 K C -0.095 176.373 176.600 -0.221 0.000 1.027 109 K CA -0.535 55.753 56.287 0.002 0.000 0.932 109 K CB 1.656 34.198 32.500 0.070 0.000 1.032 109 K HN 0.666 nan 8.250 nan 0.000 0.466 110 R N -0.944 119.249 120.500 -0.512 0.000 2.870 110 R HA 0.354 4.695 4.340 0.001 0.000 0.262 110 R C -0.708 175.410 176.300 -0.303 0.000 1.112 110 R CA -1.019 54.815 56.100 -0.442 0.000 0.976 110 R CB 0.249 30.218 30.300 -0.553 0.000 1.261 110 R HN 0.580 nan 8.270 nan 0.000 0.453 111 T N -1.102 113.362 114.554 -0.150 0.000 2.828 111 T HA 0.330 4.681 4.350 0.001 0.000 0.290 111 T C 0.577 175.364 174.700 0.145 0.000 1.019 111 T CA -0.814 61.294 62.100 0.013 0.000 1.031 111 T CB 0.988 69.864 68.868 0.014 0.000 1.001 111 T HN 0.305 nan 8.240 nan 0.000 0.531 112 V N 1.559 121.607 119.914 0.222 0.000 2.673 112 V HA 0.439 4.559 4.120 0.001 0.000 0.303 112 V C 0.709 176.950 176.094 0.245 0.000 1.046 112 V CA 0.182 62.662 62.300 0.299 0.000 1.126 112 V CB -0.137 31.809 31.823 0.204 0.000 0.934 112 V HN 1.236 nan 8.190 nan 0.000 0.487 113 A N 4.645 127.658 122.820 0.320 0.000 2.381 113 A HA 0.837 5.157 4.320 0.001 0.000 0.299 113 A C -0.082 177.628 177.584 0.210 0.000 1.049 113 A CA -0.209 51.957 52.037 0.214 0.000 0.715 113 A CB 1.357 20.461 19.000 0.173 0.000 1.222 113 A HN 1.285 nan 8.150 nan 0.000 0.428 114 A N 4.080 126.979 122.820 0.132 0.000 2.371 114 A HA 0.750 5.071 4.320 0.001 0.000 0.257 114 A C -2.161 175.412 177.584 -0.018 0.000 1.089 114 A CA -1.342 50.726 52.037 0.052 0.000 0.794 114 A CB -0.208 18.825 19.000 0.055 0.000 1.029 114 A HN 0.628 nan 8.150 nan 0.000 0.488 115 P HA 0.198 nan 4.420 nan 0.000 0.274 115 P C -0.392 176.858 177.300 -0.083 0.000 1.237 115 P CA -0.162 62.915 63.100 -0.038 0.000 0.793 115 P CB 0.931 32.516 31.700 -0.192 0.000 0.977 116 S N 0.282 115.941 115.700 -0.068 0.000 2.554 116 S HA 0.376 4.847 4.470 0.001 0.000 0.278 116 S C -0.049 174.320 174.600 -0.385 0.000 1.242 116 S CA -0.545 57.486 58.200 -0.282 0.000 1.051 116 S CB 0.598 63.627 63.200 -0.286 0.000 0.986 116 S HN 0.216 nan 8.310 nan 0.000 0.502 117 V N 4.174 123.751 119.914 -0.562 0.000 2.448 117 V HA 0.602 4.723 4.120 0.001 0.000 0.295 117 V C -1.095 174.685 176.094 -0.524 0.000 1.025 117 V CA -0.568 61.501 62.300 -0.384 0.000 0.859 117 V CB 0.808 32.484 31.823 -0.245 0.000 0.988 117 V HN 0.768 nan 8.190 nan 0.000 0.431 118 F N 4.327 124.236 119.950 -0.069 0.000 2.576 118 F HA 0.708 5.236 4.527 0.001 0.000 0.313 118 F C -0.256 175.403 175.800 -0.235 0.000 1.078 118 F CA -0.663 57.225 58.000 -0.186 0.000 0.921 118 F CB 2.074 40.946 39.000 -0.213 0.000 1.232 118 F HN 0.334 nan 8.300 nan 0.000 0.459 119 I N 2.157 122.619 120.570 -0.179 0.000 2.608 119 I HA 0.602 4.773 4.170 0.001 0.000 0.295 119 I C -1.836 174.064 176.117 -0.361 0.000 1.049 119 I CA -0.758 60.502 61.300 -0.067 0.000 1.063 119 I CB 1.747 39.857 38.000 0.183 0.000 1.248 119 I HN 0.471 nan 8.210 nan 0.000 0.424 120 F N 6.932 126.961 119.950 0.132 0.000 2.507 120 F HA 0.550 5.078 4.527 0.001 0.000 0.328 120 F C -2.337 173.371 175.800 -0.154 0.000 1.136 120 F CA -2.069 55.908 58.000 -0.037 0.000 0.930 120 F CB 1.377 40.371 39.000 -0.010 0.000 1.166 120 F HN 0.225 nan 8.300 nan 0.000 0.436 121 P HA 0.197 nan 4.420 nan 0.000 0.274 121 P C -2.507 174.667 177.300 -0.210 0.000 1.246 121 P CA -1.183 61.615 63.100 -0.504 0.000 0.795 121 P CB -0.012 31.197 31.700 -0.818 0.000 1.006 122 P HA 0.033 nan 4.420 nan 0.000 0.271 122 P C -0.270 176.916 177.300 -0.189 0.000 1.218 122 P CA 0.028 62.956 63.100 -0.287 0.000 0.780 122 P CB 0.212 31.597 31.700 -0.525 0.000 0.901 123 S N 0.742 116.362 115.700 -0.134 0.000 2.585 123 S HA 0.082 4.553 4.470 0.001 0.000 0.273 123 S C 0.792 175.351 174.600 -0.068 0.000 1.339 123 S CA -0.320 57.829 58.200 -0.085 0.000 1.028 123 S CB 0.326 63.482 63.200 -0.074 0.000 0.906 123 S HN 0.323 nan 8.310 nan 0.000 0.528 124 D N 0.839 121.219 120.400 -0.034 0.000 2.178 124 D HA -0.095 4.546 4.640 0.001 0.000 0.202 124 D C 1.709 177.996 176.300 -0.021 0.000 0.974 124 D CA 1.181 55.173 54.000 -0.013 0.000 0.841 124 D CB -0.283 40.519 40.800 0.004 0.000 0.953 124 D HN 0.871 nan 8.370 nan 0.000 0.478 125 E N 0.590 120.772 120.200 -0.029 0.000 2.085 125 E HA -0.248 4.103 4.350 0.001 0.000 0.194 125 E C 1.968 178.546 176.600 -0.036 0.000 0.994 125 E CA 1.011 57.393 56.400 -0.029 0.000 0.801 125 E CB 0.059 29.739 29.700 -0.033 0.000 0.743 125 E HN 0.278 nan 8.360 nan 0.000 0.453 126 Q N -0.035 119.732 119.800 -0.054 0.000 2.119 126 Q HA -0.173 4.167 4.340 0.001 0.000 0.201 126 Q C 2.228 178.196 176.000 -0.054 0.000 0.972 126 Q CA 0.948 56.714 55.803 -0.062 0.000 0.847 126 Q CB 0.041 28.725 28.738 -0.091 0.000 0.903 126 Q HN 0.237 nan 8.270 nan 0.000 0.433 127 L N 1.438 122.629 121.223 -0.053 0.000 2.079 127 L HA -0.200 4.141 4.340 0.001 0.000 0.210 127 L C 2.364 179.232 176.870 -0.003 0.000 1.081 127 L CA 1.836 56.661 54.840 -0.025 0.000 0.752 127 L CB -0.679 41.384 42.059 0.007 0.000 0.896 127 L HN 0.194 nan 8.230 nan 0.000 0.433 128 K N -0.288 120.108 120.400 -0.005 0.000 2.281 128 K HA -0.138 4.183 4.320 0.001 0.000 0.203 128 K C 1.646 178.244 176.600 -0.003 0.000 1.046 128 K CA 1.369 57.656 56.287 -0.000 0.000 0.938 128 K CB 0.024 32.522 32.500 -0.003 0.000 0.737 128 K HN 0.483 nan 8.250 nan 0.000 0.458 129 S N -1.644 114.049 115.700 -0.011 0.000 2.577 129 S HA 0.242 4.713 4.470 0.001 0.000 0.219 129 S C 1.157 175.751 174.600 -0.009 0.000 0.962 129 S CA 0.048 58.241 58.200 -0.012 0.000 0.921 129 S CB 0.750 63.939 63.200 -0.019 0.000 0.789 129 S HN 0.501 nan 8.310 nan 0.000 0.497 130 G N 0.152 108.950 108.800 -0.003 0.000 2.213 130 G HA2 -0.194 3.767 3.960 0.001 0.000 0.226 130 G HA3 -0.194 3.767 3.960 0.001 0.000 0.226 130 G C 0.161 175.062 174.900 0.001 0.000 0.992 130 G CA 0.115 45.218 45.100 0.004 0.000 0.632 130 G HN 0.618 nan 8.290 nan 0.000 0.511 131 T N 0.166 114.708 114.554 -0.019 0.000 2.916 131 T HA 0.802 5.153 4.350 0.001 0.000 0.292 131 T C -0.479 174.175 174.700 -0.077 0.000 1.055 131 T CA 0.399 62.479 62.100 -0.034 0.000 1.009 131 T CB 2.011 70.857 68.868 -0.037 0.000 1.118 131 T HN 1.519 nan 8.240 nan 0.000 0.497 132 A N 1.445 124.198 122.820 -0.111 0.000 2.359 132 A HA 0.741 5.062 4.320 0.001 0.000 0.303 132 A C -0.532 176.913 177.584 -0.231 0.000 1.066 132 A CA -0.673 51.218 52.037 -0.243 0.000 0.730 132 A CB 1.220 19.984 19.000 -0.392 0.000 1.211 132 A HN 0.632 nan 8.150 nan 0.000 0.439 133 S N 1.042 116.604 115.700 -0.229 0.000 2.456 133 S HA 0.575 5.045 4.470 0.001 0.000 0.316 133 S C -0.365 174.130 174.600 -0.175 0.000 1.089 133 S CA -0.507 57.587 58.200 -0.176 0.000 1.101 133 S CB 1.382 64.515 63.200 -0.112 0.000 0.995 133 S HN 0.650 nan 8.310 nan 0.000 0.468 134 V N 3.612 123.424 119.914 -0.171 0.000 2.398 134 V HA 0.508 4.629 4.120 0.001 0.000 0.286 134 V C -0.248 175.943 176.094 0.161 0.000 1.026 134 V CA -0.721 61.570 62.300 -0.015 0.000 0.868 134 V CB 1.456 33.238 31.823 -0.068 0.000 0.982 134 V HN 0.641 nan 8.190 nan 0.000 0.443 135 V N 3.961 124.096 119.914 0.368 0.000 2.417 135 V HA 0.397 4.518 4.120 0.001 0.000 0.291 135 V C -0.161 176.308 176.094 0.624 0.000 1.024 135 V CA -0.426 62.155 62.300 0.468 0.000 0.861 135 V CB 1.731 33.728 31.823 0.290 0.000 0.985 135 V HN 1.044 nan 8.190 nan 0.000 0.436 136 c N 7.192 126.129 118.600 0.562 0.000 2.322 136 c HA 0.803 5.373 4.570 0.001 0.000 0.324 136 c C -0.568 173.691 174.090 0.282 0.000 1.284 136 c CA -0.628 55.882 56.329 0.302 0.000 1.606 136 c CB 0.487 42.955 42.510 -0.070 0.000 2.251 136 c HN 0.832 nan 8.230 nan 0.000 0.502 137 L N 6.766 128.176 121.223 0.311 0.000 2.313 137 L HA 0.765 5.106 4.340 0.001 0.000 0.283 137 L C -1.249 175.782 176.870 0.268 0.000 1.013 137 L CA -0.177 54.865 54.840 0.335 0.000 0.816 137 L CB 1.381 43.729 42.059 0.482 0.000 1.236 137 L HN 0.593 nan 8.230 nan 0.000 0.419 138 L N 5.693 127.053 121.223 0.229 0.000 2.276 138 L HA 0.499 4.840 4.340 0.001 0.000 0.286 138 L C -0.087 177.013 176.870 0.385 0.000 1.024 138 L CA 0.149 55.095 54.840 0.176 0.000 0.826 138 L CB 1.008 43.061 42.059 -0.009 0.000 1.211 138 L HN 0.664 nan 8.230 nan 0.000 0.422 139 N N 3.337 122.246 118.700 0.348 0.000 2.372 139 N HA 0.302 5.042 4.740 0.001 0.000 0.291 139 N C -0.626 175.043 175.510 0.265 0.000 1.024 139 N CA -0.403 52.845 53.050 0.330 0.000 0.873 139 N CB 0.852 39.576 38.487 0.396 0.000 1.206 139 N HN 0.671 nan 8.380 nan 0.000 0.486 140 N N 1.859 120.640 118.700 0.135 0.000 2.746 140 N HA -0.205 4.536 4.740 0.001 0.000 0.250 140 N C -1.293 174.261 175.510 0.075 0.000 1.055 140 N CA 0.297 53.368 53.050 0.035 0.000 0.699 140 N CB -1.220 37.305 38.487 0.063 0.000 0.919 140 N HN 0.373 nan 8.380 nan 0.000 0.548 141 F N -1.106 118.869 119.950 0.042 0.000 2.594 141 F HA 0.845 5.373 4.527 0.001 0.000 0.335 141 F C -0.413 175.523 175.800 0.227 0.000 1.058 141 F CA -1.228 56.765 58.000 -0.012 0.000 0.981 141 F CB 1.069 39.858 39.000 -0.353 0.000 1.289 141 F HN 0.007 nan 8.300 nan 0.000 0.490 142 Y N 1.711 122.227 120.300 0.359 0.000 2.474 142 Y HA 0.451 5.002 4.550 0.001 0.000 0.326 142 Y C -2.922 173.281 175.900 0.506 0.000 1.160 142 Y CA -2.132 56.210 58.100 0.404 0.000 1.056 142 Y CB 2.279 40.847 38.460 0.179 0.000 1.330 142 Y HN 0.532 nan 8.280 nan 0.000 0.447 143 P HA 0.142 nan 4.420 nan 0.000 0.286 143 P C -0.003 177.277 177.300 -0.033 0.000 1.293 143 P CA 0.020 62.697 63.100 -0.705 0.000 0.770 143 P CB 1.037 32.413 31.700 -0.539 0.000 1.206 144 R N 0.225 120.534 120.500 -0.318 0.000 2.148 144 R HA -0.082 4.258 4.340 0.001 0.000 0.227 144 R C 0.957 177.257 176.300 0.000 0.000 1.103 144 R CA 1.055 56.897 56.100 -0.431 0.000 0.983 144 R CB -1.001 28.741 30.300 -0.929 0.000 0.874 144 R HN 0.524 nan 8.270 nan 0.000 0.451 145 E N 0.419 120.589 120.200 -0.050 0.000 2.415 145 E HA 0.269 4.620 4.350 0.001 0.000 0.260 145 E C -1.330 175.268 176.600 -0.003 0.000 1.016 145 E CA 0.323 56.695 56.400 -0.048 0.000 0.924 145 E CB 0.520 30.159 29.700 -0.102 0.000 0.961 145 E HN 0.444 nan 8.360 nan 0.000 0.459 146 A N 4.855 127.659 122.820 -0.027 0.000 2.594 146 A HA 0.514 4.835 4.320 0.001 0.000 0.295 146 A C -1.383 176.149 177.584 -0.086 0.000 1.071 146 A CA -0.871 51.115 52.037 -0.085 0.000 0.685 146 A CB 1.794 20.613 19.000 -0.301 0.000 1.285 146 A HN 0.594 nan 8.150 nan 0.000 0.405 147 K N 1.186 121.527 120.400 -0.098 0.000 2.397 147 K HA 0.712 5.032 4.320 0.001 0.000 0.253 147 K C -1.883 174.656 176.600 -0.102 0.000 0.932 147 K CA -0.443 55.798 56.287 -0.076 0.000 0.795 147 K CB 2.029 34.491 32.500 -0.063 0.000 1.159 147 K HN 0.510 nan 8.250 nan 0.000 0.424 148 V N 4.042 123.904 119.914 -0.086 0.000 2.531 148 V HA 0.368 4.489 4.120 0.001 0.000 0.301 148 V C -0.873 175.158 176.094 -0.106 0.000 1.034 148 V CA -0.791 61.425 62.300 -0.138 0.000 0.865 148 V CB 1.722 33.463 31.823 -0.136 0.000 0.995 148 V HN 0.821 nan 8.190 nan 0.000 0.424 149 Q N 2.581 122.281 119.800 -0.165 0.000 2.375 149 Q HA 0.509 4.850 4.340 0.001 0.000 0.271 149 Q C -1.738 174.181 176.000 -0.136 0.000 1.074 149 Q CA -0.588 55.174 55.803 -0.067 0.000 0.808 149 Q CB 3.117 31.833 28.738 -0.036 0.000 1.327 149 Q HN 0.708 nan 8.270 nan 0.000 0.441 150 W N 1.450 122.754 121.300 0.005 0.000 2.551 150 W HA 0.476 5.137 4.660 0.001 0.000 0.330 150 W C -0.220 176.286 176.519 -0.023 0.000 1.063 150 W CA -0.428 56.923 57.345 0.010 0.000 1.222 150 W CB 1.455 30.937 29.460 0.037 0.000 1.349 150 W HN 0.220 nan 8.180 nan 0.000 0.536 151 K N 1.904 122.439 120.400 0.225 0.000 2.378 151 K HA 0.642 4.962 4.320 0.001 0.000 0.252 151 K C -1.446 175.151 176.600 -0.005 0.000 0.931 151 K CA -0.983 55.344 56.287 0.067 0.000 0.794 151 K CB 2.518 35.017 32.500 -0.002 0.000 1.181 151 K HN 0.149 nan 8.250 nan 0.000 0.425 152 V N 3.376 123.211 119.914 -0.131 0.000 2.378 152 V HA 0.106 4.227 4.120 0.001 0.000 0.288 152 V C -0.486 175.423 176.094 -0.308 0.000 1.016 152 V CA -0.664 61.417 62.300 -0.364 0.000 0.840 152 V CB 1.367 32.913 31.823 -0.462 0.000 0.994 152 V HN 0.881 nan 8.190 nan 0.000 0.431 153 D N 4.545 124.766 120.400 -0.298 0.000 2.686 153 D HA -0.253 4.388 4.640 0.001 0.000 0.235 153 D C 1.066 177.307 176.300 -0.098 0.000 1.160 153 D CA 1.351 55.261 54.000 -0.150 0.000 0.645 153 D CB -0.824 39.945 40.800 -0.051 0.000 1.039 153 D HN 0.983 nan 8.370 nan 0.000 0.423 154 N N -2.243 116.397 118.700 -0.100 0.000 2.828 154 N HA -0.282 4.458 4.740 0.001 0.000 0.248 154 N C -0.232 175.247 175.510 -0.051 0.000 1.044 154 N CA 0.935 53.947 53.050 -0.064 0.000 0.851 154 N CB -0.552 37.907 38.487 -0.048 0.000 1.136 154 N HN 0.471 nan 8.380 nan 0.000 0.572 155 A N 1.011 123.791 122.820 -0.065 0.000 2.288 155 A HA 0.575 4.896 4.320 0.001 0.000 0.320 155 A C 0.062 177.626 177.584 -0.033 0.000 1.217 155 A CA -0.487 51.521 52.037 -0.048 0.000 0.840 155 A CB 1.216 20.181 19.000 -0.058 0.000 1.179 155 A HN 0.291 nan 8.150 nan 0.000 0.504 156 L N 2.329 123.546 121.223 -0.010 0.000 2.499 156 L HA 0.157 4.498 4.340 0.001 0.000 0.273 156 L C 0.167 177.051 176.870 0.023 0.000 1.195 156 L CA 0.818 55.668 54.840 0.017 0.000 0.882 156 L CB 0.298 42.366 42.059 0.015 0.000 1.133 156 L HN 0.689 nan 8.230 nan 0.000 0.483 157 Q N 3.324 123.162 119.800 0.063 0.000 2.214 157 Q HA 0.561 4.901 4.340 0.001 0.000 0.251 157 Q C -0.876 175.159 176.000 0.059 0.000 0.936 157 Q CA -0.445 55.387 55.803 0.049 0.000 0.894 157 Q CB 1.719 30.495 28.738 0.063 0.000 1.252 157 Q HN 0.762 nan 8.270 nan 0.000 0.448 158 S N -0.830 114.890 115.700 0.033 0.000 2.546 158 S HA 0.597 5.068 4.470 0.001 0.000 0.272 158 S C 0.368 174.981 174.600 0.022 0.000 1.140 158 S CA -0.075 58.147 58.200 0.035 0.000 0.920 158 S CB 1.767 64.982 63.200 0.026 0.000 1.083 158 S HN 0.868 nan 8.310 nan 0.000 0.476 159 G N 2.594 111.410 108.800 0.027 0.000 2.199 159 G HA2 -0.273 3.687 3.960 0.001 0.000 0.254 159 G HA3 -0.273 3.687 3.960 0.001 0.000 0.254 159 G C 0.169 175.072 174.900 0.005 0.000 0.982 159 G CA 0.401 45.511 45.100 0.017 0.000 0.632 159 G HN 0.857 nan 8.290 nan 0.000 0.529 160 N N 0.228 118.923 118.700 -0.009 0.000 2.282 160 N HA 0.387 5.128 4.740 0.001 0.000 0.240 160 N C 0.187 175.651 175.510 -0.076 0.000 1.182 160 N CA 0.626 53.651 53.050 -0.041 0.000 0.874 160 N CB 0.299 38.751 38.487 -0.058 0.000 1.126 160 N HN 0.951 nan 8.380 nan 0.000 0.516 161 S N -1.002 114.684 115.700 -0.022 0.000 2.569 161 S HA 0.638 5.108 4.470 0.001 0.000 0.280 161 S C -0.970 173.667 174.600 0.061 0.000 1.111 161 S CA -0.759 57.442 58.200 0.002 0.000 0.887 161 S CB 2.397 65.644 63.200 0.079 0.000 1.095 161 S HN 0.147 nan 8.310 nan 0.000 0.476 162 Q N 0.459 120.308 119.800 0.081 0.000 2.389 162 Q HA 0.494 4.835 4.340 0.001 0.000 0.277 162 Q C -1.342 174.729 176.000 0.118 0.000 1.082 162 Q CA -0.700 55.154 55.803 0.085 0.000 0.810 162 Q CB 2.779 31.549 28.738 0.054 0.000 1.374 162 Q HN 0.764 nan 8.270 nan 0.000 0.422 163 E N 0.558 120.823 120.200 0.108 0.000 2.221 163 E HA 0.624 4.974 4.350 0.001 0.000 0.268 163 E C -1.177 175.481 176.600 0.096 0.000 0.933 163 E CA -0.572 55.898 56.400 0.117 0.000 0.809 163 E CB 2.282 32.047 29.700 0.108 0.000 1.190 163 E HN 0.309 nan 8.360 nan 0.000 0.406 164 S N 1.034 116.798 115.700 0.107 0.000 2.540 164 S HA 0.551 5.022 4.470 0.001 0.000 0.275 164 S C -1.548 173.120 174.600 0.113 0.000 1.123 164 S CA -0.609 57.648 58.200 0.094 0.000 0.907 164 S CB 1.306 64.555 63.200 0.080 0.000 1.081 164 S HN 0.222 nan 8.310 nan 0.000 0.476 165 V N 3.499 123.477 119.914 0.107 0.000 2.709 165 V HA 0.580 4.701 4.120 0.001 0.000 0.308 165 V C 0.425 176.588 176.094 0.115 0.000 1.062 165 V CA -0.804 61.571 62.300 0.125 0.000 0.901 165 V CB 2.000 33.891 31.823 0.112 0.000 1.003 165 V HN 1.026 nan 8.190 nan 0.000 0.425 166 T N 0.627 115.249 114.554 0.114 0.000 2.849 166 T HA 0.464 4.815 4.350 0.001 0.000 0.284 166 T C -0.041 174.737 174.700 0.129 0.000 1.004 166 T CA -0.679 61.476 62.100 0.091 0.000 1.021 166 T CB 1.063 69.955 68.868 0.040 0.000 1.013 166 T HN 0.574 nan 8.240 nan 0.000 0.527 167 E N 0.956 121.213 120.200 0.096 0.000 2.371 167 E HA 0.117 4.467 4.350 0.001 0.000 0.257 167 E C 0.331 176.770 176.600 -0.268 0.000 1.134 167 E CA -0.286 56.165 56.400 0.085 0.000 0.919 167 E CB 0.423 30.269 29.700 0.244 0.000 1.025 167 E HN 0.642 nan 8.360 nan 0.000 0.438 168 Q N 0.921 120.255 119.800 -0.777 0.000 2.304 168 Q HA -0.076 4.265 4.340 0.001 0.000 0.301 168 Q C -0.355 175.166 176.000 -0.800 0.000 1.063 168 Q CA 0.582 55.706 55.803 -1.132 0.000 0.947 168 Q CB 0.221 28.101 28.738 -1.431 0.000 1.201 168 Q HN 0.340 nan 8.270 nan 0.000 0.389 169 D N 0.224 120.310 120.400 -0.524 0.000 2.424 169 D HA -0.029 4.611 4.640 0.001 0.000 0.244 169 D C 0.842 177.011 176.300 -0.219 0.000 1.134 169 D CA 0.262 54.090 54.000 -0.288 0.000 0.881 169 D CB 0.837 41.506 40.800 -0.218 0.000 1.191 169 D HN 0.505 nan 8.370 nan 0.000 0.445 170 S N 2.590 118.234 115.700 -0.092 0.000 2.447 170 S HA -0.130 4.341 4.470 0.001 0.000 0.233 170 S C 1.439 176.026 174.600 -0.021 0.000 1.006 170 S CA 0.649 58.842 58.200 -0.010 0.000 0.957 170 S CB 0.019 63.246 63.200 0.045 0.000 0.773 170 S HN 0.371 nan 8.310 nan 0.000 0.507 171 K N 1.499 121.871 120.400 -0.047 0.000 2.244 171 K HA 0.150 4.471 4.320 0.001 0.000 0.200 171 K C 1.059 177.622 176.600 -0.063 0.000 1.052 171 K CA 1.159 57.423 56.287 -0.039 0.000 0.980 171 K CB 0.074 32.556 32.500 -0.030 0.000 0.838 171 K HN 0.635 nan 8.250 nan 0.000 0.481 172 D N -2.006 118.336 120.400 -0.097 0.000 2.527 172 D HA 0.118 4.759 4.640 0.001 0.000 0.224 172 D C -0.483 175.711 176.300 -0.176 0.000 1.217 172 D CA -0.028 53.905 54.000 -0.112 0.000 0.819 172 D CB 0.279 41.030 40.800 -0.082 0.000 1.061 172 D HN -0.113 nan 8.370 nan 0.000 0.515 173 S N -0.659 114.904 115.700 -0.229 0.000 3.445 173 S HA -0.190 4.281 4.470 0.001 0.000 0.319 173 S C 0.643 174.997 174.600 -0.411 0.000 1.209 173 S CA 1.189 59.185 58.200 -0.340 0.000 0.934 173 S CB -2.732 60.285 63.200 -0.306 0.000 0.999 173 S HN 0.859 nan 8.310 nan 0.000 0.582 174 T N -1.281 113.061 114.554 -0.354 0.000 2.897 174 T HA 0.733 5.083 4.350 0.001 0.000 0.278 174 T C -0.208 174.131 174.700 -0.602 0.000 0.981 174 T CA -0.670 61.227 62.100 -0.337 0.000 0.973 174 T CB 0.898 69.665 68.868 -0.168 0.000 1.092 174 T HN 0.186 nan 8.240 nan 0.000 0.543 175 Y N -0.684 119.350 120.300 -0.443 0.000 2.528 175 Y HA 0.665 5.215 4.550 0.001 0.000 0.335 175 Y C 0.615 176.066 175.900 -0.748 0.000 1.093 175 Y CA -0.922 56.816 58.100 -0.603 0.000 1.134 175 Y CB 2.304 40.293 38.460 -0.787 0.000 1.253 175 Y HN 0.722 nan 8.280 nan 0.000 0.478 176 S N 1.739 117.329 115.700 -0.182 0.000 2.599 176 S HA 0.753 5.224 4.470 0.001 0.000 0.287 176 S C -1.679 173.055 174.600 0.224 0.000 1.105 176 S CA -0.811 57.417 58.200 0.047 0.000 0.899 176 S CB 1.915 65.166 63.200 0.086 0.000 1.100 176 S HN 0.585 nan 8.310 nan 0.000 0.482 177 L N 1.982 123.439 121.223 0.390 0.000 2.445 177 L HA 0.753 5.093 4.340 0.001 0.000 0.262 177 L C -0.994 176.018 176.870 0.235 0.000 0.974 177 L CA -0.312 54.714 54.840 0.310 0.000 0.822 177 L CB 2.037 44.329 42.059 0.389 0.000 1.339 177 L HN 0.788 nan 8.230 nan 0.000 0.409 178 S N 1.834 117.648 115.700 0.189 0.000 2.482 178 S HA 0.706 5.177 4.470 0.001 0.000 0.303 178 S C -0.696 174.021 174.600 0.195 0.000 1.091 178 S CA -0.584 57.730 58.200 0.190 0.000 1.057 178 S CB 1.776 65.069 63.200 0.154 0.000 1.031 178 S HN 0.646 nan 8.310 nan 0.000 0.485 179 S N 2.066 117.918 115.700 0.254 0.000 2.659 179 S HA 0.613 5.084 4.470 0.001 0.000 0.312 179 S C -0.889 173.991 174.600 0.466 0.000 1.114 179 S CA -0.453 57.950 58.200 0.339 0.000 1.063 179 S CB 0.818 64.228 63.200 0.350 0.000 0.996 179 S HN 0.801 nan 8.310 nan 0.000 0.478 180 T N 5.471 120.202 114.554 0.294 0.000 2.770 180 T HA 0.435 4.785 4.350 0.001 0.000 0.283 180 T C -0.694 173.979 174.700 -0.045 0.000 0.988 180 T CA -0.395 61.799 62.100 0.156 0.000 0.957 180 T CB 0.960 69.871 68.868 0.073 0.000 0.930 180 T HN 0.570 nan 8.240 nan 0.000 0.443 181 L N 4.246 125.257 121.223 -0.353 0.000 2.264 181 L HA 0.532 4.873 4.340 0.001 0.000 0.289 181 L C -0.186 176.485 176.870 -0.332 0.000 1.044 181 L CA 0.205 54.678 54.840 -0.612 0.000 0.807 181 L CB 0.915 42.132 42.059 -1.403 0.000 1.192 181 L HN 0.567 nan 8.230 nan 0.000 0.425 182 T N 6.670 121.101 114.554 -0.207 0.000 2.779 182 T HA 0.668 5.019 4.350 0.001 0.000 0.280 182 T C -0.379 174.266 174.700 -0.092 0.000 0.987 182 T CA -0.323 61.699 62.100 -0.131 0.000 0.966 182 T CB 0.739 69.556 68.868 -0.084 0.000 0.933 182 T HN 0.442 nan 8.240 nan 0.000 0.442 183 L N 1.868 123.051 121.223 -0.066 0.000 2.350 183 L HA 0.632 4.972 4.340 0.001 0.000 0.260 183 L C 0.641 177.523 176.870 0.020 0.000 1.015 183 L CA -1.282 53.560 54.840 0.004 0.000 0.821 183 L CB 2.120 44.226 42.059 0.078 0.000 1.370 183 L HN 0.666 nan 8.230 nan 0.000 0.416 184 S N -0.481 115.249 115.700 0.051 0.000 2.600 184 S HA 0.121 4.592 4.470 0.001 0.000 0.265 184 S C 0.818 175.473 174.600 0.091 0.000 1.325 184 S CA -0.440 57.790 58.200 0.051 0.000 1.002 184 S CB 1.276 64.508 63.200 0.053 0.000 0.921 184 S HN 0.779 nan 8.310 nan 0.000 0.554 185 K N 0.875 121.321 120.400 0.077 0.000 2.063 185 K HA -0.148 4.173 4.320 0.001 0.000 0.208 185 K C 2.218 178.908 176.600 0.149 0.000 1.048 185 K CA 1.341 57.702 56.287 0.122 0.000 0.928 185 K CB -0.880 31.668 32.500 0.080 0.000 0.713 185 K HN 0.774 nan 8.250 nan 0.000 0.442 186 A N 1.287 124.167 122.820 0.100 0.000 1.908 186 A HA -0.230 4.091 4.320 0.001 0.000 0.218 186 A C 1.855 179.503 177.584 0.106 0.000 1.181 186 A CA 2.170 54.257 52.037 0.082 0.000 0.627 186 A CB -0.787 18.245 19.000 0.054 0.000 0.818 186 A HN 0.560 nan 8.150 nan 0.000 0.445 187 D N -2.036 118.452 120.400 0.146 0.000 2.117 187 D HA -0.196 4.445 4.640 0.001 0.000 0.197 187 D C 1.734 178.230 176.300 0.328 0.000 0.987 187 D CA 1.495 55.628 54.000 0.222 0.000 0.829 187 D CB -0.304 40.617 40.800 0.201 0.000 0.961 187 D HN 0.494 nan 8.370 nan 0.000 0.460 188 Y N 1.250 121.657 120.300 0.179 0.000 2.181 188 Y HA -0.113 4.438 4.550 0.001 0.000 0.288 188 Y C 1.924 177.959 175.900 0.226 0.000 1.146 188 Y CA 1.581 59.806 58.100 0.208 0.000 1.164 188 Y CB -0.059 38.424 38.460 0.039 0.000 0.982 188 Y HN -0.047 nan 8.280 nan 0.000 0.515 189 E N 0.428 120.649 120.200 0.035 0.000 2.274 189 E HA -0.173 4.177 4.350 0.001 0.000 0.194 189 E C 1.910 178.467 176.600 -0.073 0.000 0.996 189 E CA 1.015 57.380 56.400 -0.060 0.000 0.840 189 E CB -0.234 29.484 29.700 0.029 0.000 0.772 189 E HN 0.556 nan 8.360 nan 0.000 0.491 190 K N 0.402 120.763 120.400 -0.065 0.000 2.418 190 K HA -0.050 4.271 4.320 0.001 0.000 0.195 190 K C 0.021 176.394 176.600 -0.378 0.000 1.035 190 K CA 0.464 56.628 56.287 -0.206 0.000 1.003 190 K CB 0.200 32.556 32.500 -0.241 0.000 0.793 190 K HN 0.102 nan 8.250 nan 0.000 0.494 191 H N -1.099 117.945 119.070 -0.043 0.000 2.737 191 H HA 0.257 4.814 4.556 0.001 0.000 0.358 191 H C 0.337 175.594 175.328 -0.118 0.000 1.187 191 H CA -0.746 55.239 56.048 -0.105 0.000 1.221 191 H CB 2.168 31.832 29.762 -0.163 0.000 1.799 191 H HN -0.154 nan 8.280 nan 0.000 0.568 192 K N 0.148 120.503 120.400 -0.074 0.000 2.410 192 K HA 0.268 4.589 4.320 0.001 0.000 0.204 192 K C -0.666 175.831 176.600 -0.171 0.000 1.268 192 K CA 0.277 56.525 56.287 -0.066 0.000 0.896 192 K CB 0.972 33.443 32.500 -0.049 0.000 1.401 192 K HN 0.262 nan 8.250 nan 0.000 0.479 193 V N 2.764 122.472 119.914 -0.343 0.000 2.370 193 V HA 0.300 4.420 4.120 0.001 0.000 0.279 193 V C -1.254 174.466 176.094 -0.624 0.000 1.029 193 V CA -0.565 61.528 62.300 -0.345 0.000 0.870 193 V CB 0.804 32.510 31.823 -0.195 0.000 0.984 193 V HN 0.139 nan 8.190 nan 0.000 0.451 194 Y N 3.107 123.163 120.300 -0.407 0.000 2.328 194 Y HA 0.726 5.277 4.550 0.001 0.000 0.333 194 Y C 0.352 176.165 175.900 -0.145 0.000 0.958 194 Y CA -0.431 57.493 58.100 -0.294 0.000 1.167 194 Y CB 1.931 40.029 38.460 -0.602 0.000 1.151 194 Y HN 0.708 nan 8.280 nan 0.000 0.470 195 A N 2.284 125.175 122.820 0.119 0.000 2.371 195 A HA 0.654 4.974 4.320 0.001 0.000 0.311 195 A C -1.362 176.193 177.584 -0.048 0.000 1.068 195 A CA -0.717 51.341 52.037 0.035 0.000 0.744 195 A CB 0.968 19.949 19.000 -0.033 0.000 1.239 195 A HN 0.841 nan 8.150 nan 0.000 0.435 196 c N 1.992 120.425 118.600 -0.279 0.000 2.322 196 c HA 0.729 5.300 4.570 0.001 0.000 0.324 196 c C -0.195 173.681 174.090 -0.356 0.000 1.284 196 c CA -0.282 55.657 56.329 -0.650 0.000 1.606 196 c CB -0.065 41.981 42.510 -0.773 0.000 2.251 196 c HN 0.914 nan 8.230 nan 0.000 0.502 197 E N 4.212 124.215 120.200 -0.328 0.000 2.165 197 E HA 0.623 4.974 4.350 0.001 0.000 0.266 197 E C -1.391 175.088 176.600 -0.202 0.000 0.889 197 E CA -0.374 55.904 56.400 -0.204 0.000 0.756 197 E CB 1.596 31.213 29.700 -0.139 0.000 1.131 197 E HN 0.643 nan 8.360 nan 0.000 0.411 198 V N 3.796 123.606 119.914 -0.174 0.000 2.495 198 V HA 0.407 4.528 4.120 0.001 0.000 0.298 198 V C -0.097 175.925 176.094 -0.120 0.000 1.031 198 V CA -0.626 61.575 62.300 -0.165 0.000 0.871 198 V CB 1.795 33.504 31.823 -0.191 0.000 0.988 198 V HN 0.831 nan 8.190 nan 0.000 0.432 199 T N 1.307 115.797 114.554 -0.105 0.000 2.807 199 T HA 0.672 5.023 4.350 0.001 0.000 0.279 199 T C -0.876 173.798 174.700 -0.043 0.000 0.993 199 T CA -0.585 61.472 62.100 -0.071 0.000 0.970 199 T CB 1.476 70.302 68.868 -0.071 0.000 0.950 199 T HN 0.812 nan 8.240 nan 0.000 0.441 200 H N 1.914 120.901 119.070 -0.137 0.000 3.079 200 H HA 0.233 4.790 4.556 0.001 0.000 0.356 200 H C 0.535 175.818 175.328 -0.075 0.000 1.221 200 H CA -0.436 55.529 56.048 -0.138 0.000 1.185 200 H CB 2.535 32.177 29.762 -0.200 0.000 1.882 200 H HN 0.854 nan 8.280 nan 0.000 0.543 201 Q N 2.498 121.936 119.800 -0.603 0.000 2.248 201 Q HA -0.100 4.240 4.340 0.001 0.000 0.208 201 Q C 1.273 177.226 176.000 -0.078 0.000 0.984 201 Q CA 2.095 57.716 55.803 -0.304 0.000 0.875 201 Q CB -0.204 28.328 28.738 -0.343 0.000 0.910 201 Q HN 0.810 nan 8.270 nan 0.000 0.433 202 G N 0.072 108.958 108.800 0.143 0.000 2.650 202 G HA2 0.088 4.048 3.960 0.001 0.000 0.214 202 G HA3 0.088 4.048 3.960 0.001 0.000 0.214 202 G C 0.242 175.221 174.900 0.130 0.000 1.136 202 G CA -0.080 45.163 45.100 0.239 0.000 0.789 202 G HN 0.207 nan 8.290 nan 0.000 0.536 203 L N 1.169 122.449 121.223 0.095 0.000 2.313 203 L HA 0.263 4.603 4.340 0.001 0.000 0.283 203 L C 1.745 178.617 176.870 0.003 0.000 1.013 203 L CA -0.540 54.320 54.840 0.033 0.000 0.816 203 L CB 2.052 44.118 42.059 0.013 0.000 1.236 203 L HN 0.157 nan 8.230 nan 0.000 0.419 204 S N 1.108 116.806 115.700 -0.003 0.000 2.359 204 S HA -0.080 4.391 4.470 0.001 0.000 0.224 204 S C 0.778 175.366 174.600 -0.020 0.000 1.035 204 S CA 0.881 59.075 58.200 -0.011 0.000 1.018 204 S CB -0.213 62.981 63.200 -0.010 0.000 0.876 204 S HN 0.720 nan 8.310 nan 0.000 0.448 205 S N 0.714 116.400 115.700 -0.024 0.000 2.627 205 S HA 0.736 5.207 4.470 0.001 0.000 0.283 205 S C -3.411 171.166 174.600 -0.039 0.000 1.127 205 S CA -1.848 56.333 58.200 -0.031 0.000 0.863 205 S CB 0.973 64.156 63.200 -0.029 0.000 1.121 205 S HN 0.105 nan 8.310 nan 0.000 0.479 206 P HA 0.239 nan 4.420 nan 0.000 0.266 206 P C -0.744 176.516 177.300 -0.067 0.000 1.195 206 P CA -0.374 62.690 63.100 -0.060 0.000 0.768 206 P CB 0.424 32.086 31.700 -0.063 0.000 0.838 207 V N 3.427 123.290 119.914 -0.084 0.000 2.472 207 V HA 0.479 4.600 4.120 0.001 0.000 0.290 207 V C -0.555 175.475 176.094 -0.107 0.000 1.037 207 V CA 0.095 62.340 62.300 -0.092 0.000 0.908 207 V CB 1.403 33.161 31.823 -0.108 0.000 0.985 207 V HN 0.528 nan 8.190 nan 0.000 0.454 208 T N 6.812 121.309 114.554 -0.094 0.000 2.824 208 T HA 0.567 4.918 4.350 0.001 0.000 0.282 208 T C -0.849 173.800 174.700 -0.085 0.000 0.993 208 T CA -0.633 61.408 62.100 -0.099 0.000 0.967 208 T CB 1.353 70.174 68.868 -0.078 0.000 0.960 208 T HN 0.589 nan 8.240 nan 0.000 0.441 209 K N 2.299 122.643 120.400 -0.093 0.000 2.324 209 K HA 0.784 5.105 4.320 0.001 0.000 0.253 209 K C -0.493 176.108 176.600 0.002 0.000 0.932 209 K CA -0.732 55.525 56.287 -0.050 0.000 0.799 209 K CB 1.822 34.282 32.500 -0.066 0.000 1.154 209 K HN 0.822 nan 8.250 nan 0.000 0.425 210 S N 1.179 116.915 115.700 0.062 0.000 2.607 210 S HA 0.849 5.319 4.470 0.001 0.000 0.273 210 S C -0.921 173.808 174.600 0.216 0.000 1.148 210 S CA -0.949 57.309 58.200 0.096 0.000 0.833 210 S CB 1.174 64.375 63.200 0.002 0.000 1.130 210 S HN 0.425 nan 8.310 nan 0.000 0.470 211 F N -0.659 119.387 119.950 0.160 0.000 2.643 211 F HA 0.775 5.303 4.527 0.001 0.000 0.314 211 F C -1.086 174.833 175.800 0.198 0.000 1.096 211 F CA -1.002 57.090 58.000 0.154 0.000 0.953 211 F CB 1.239 40.333 39.000 0.156 0.000 1.345 211 F HN 0.586 nan 8.300 nan 0.000 0.468 212 N N 1.774 120.654 118.700 0.299 0.000 2.446 212 N HA 0.269 5.010 4.740 0.001 0.000 0.265 212 N C 0.789 176.524 175.510 0.374 0.000 0.975 212 N CA -0.576 52.586 53.050 0.186 0.000 0.928 212 N CB 1.730 40.292 38.487 0.125 0.000 1.160 212 N HN 0.925 nan 8.380 nan 0.000 0.495 213 R N 2.608 123.326 120.500 0.364 0.000 2.119 213 R HA -0.142 4.199 4.340 0.001 0.000 0.246 213 R C 1.454 177.889 176.300 0.224 0.000 1.146 213 R CA 2.154 58.480 56.100 0.376 0.000 0.962 213 R CB -0.538 29.835 30.300 0.122 0.000 0.863 213 R HN 0.657 nan 8.270 nan 0.000 0.442 214 G N -0.083 108.804 108.800 0.146 0.000 2.501 214 G HA2 -0.238 3.723 3.960 0.001 0.000 0.220 214 G HA3 -0.238 3.723 3.960 0.001 0.000 0.220 214 G C 0.755 175.717 174.900 0.103 0.000 1.114 214 G CA 0.962 46.121 45.100 0.098 0.000 0.757 214 G HN 0.547 nan 8.290 nan 0.000 0.559 215 E N -1.875 118.407 120.200 0.137 0.000 2.526 215 E HA 0.405 4.756 4.350 0.001 0.000 0.208 215 E C 1.609 178.276 176.600 0.110 0.000 0.997 215 E CA -0.029 56.439 56.400 0.113 0.000 0.961 215 E CB 0.216 29.983 29.700 0.112 0.000 1.030 215 E HN 0.568 nan 8.360 nan 0.000 0.483 216 C N 0.458 119.839 119.300 0.135 0.000 0.168 216 C HA 0.025 4.485 4.460 0.001 0.000 0.017 216 C C 1.144 176.158 174.990 0.040 0.000 0.171 216 C CA -0.318 58.749 59.018 0.082 0.000 0.499 216 C CB -1.515 nan 27.740 nan 0.000 3.212 216 C HN 0.458 nan 8.230 nan 0.000 1.118 217 G N 0.000 108.792 108.800 -0.013 0.000 5.446 217 G HA2 0.000 3.961 3.960 0.001 0.000 0.244 217 G HA3 0.000 3.961 3.960 0.001 0.000 0.244 217 G CA 0.000 45.065 45.100 -0.058 0.000 0.502 217 G HN 0.000 nan 8.290 nan 0.000 0.925