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 1um4_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 54.844 54.840 0.006 0.000 0.813 2 L CB 0.000 42.064 42.059 0.008 0.000 0.961 3 D N 1.829 122.233 120.400 0.006 0.000 2.414 3 D HA 0.502 5.142 4.640 0.002 0.000 0.242 3 D C -0.138 176.158 176.300 -0.006 0.000 1.129 3 D CA 0.345 54.346 54.000 0.002 0.000 0.885 3 D CB 1.254 42.061 40.800 0.010 0.000 1.198 3 D HN 0.542 nan 8.370 nan 0.000 0.437 4 I N 1.706 122.262 120.570 -0.023 0.000 2.396 4 I HA 0.013 4.184 4.170 0.002 0.000 0.289 4 I C 0.890 176.992 176.117 -0.025 0.000 1.056 4 I CA -0.176 61.105 61.300 -0.032 0.000 1.365 4 I CB 0.497 38.459 38.000 -0.064 0.000 1.407 4 I HN 0.115 nan 8.210 nan 0.000 0.509 5 Q N 6.145 125.939 119.800 -0.009 0.000 2.256 5 Q HA 0.389 4.730 4.340 0.002 0.000 0.254 5 Q C -1.026 174.974 176.000 0.000 0.000 0.916 5 Q CA -0.811 54.996 55.803 0.006 0.000 0.932 5 Q CB 1.281 30.030 28.738 0.018 0.000 1.207 5 Q HN 0.483 nan 8.270 nan 0.000 0.426 6 M N 2.749 122.353 119.600 0.007 0.000 2.072 6 M HA 0.269 4.750 4.480 0.002 0.000 0.331 6 M C -1.089 175.235 176.300 0.040 0.000 1.004 6 M CA -0.004 55.296 55.300 0.001 0.000 0.952 6 M CB 1.717 34.299 32.600 -0.030 0.000 1.511 6 M HN 0.418 nan 8.290 nan 0.000 0.422 7 T N 4.031 118.614 114.554 0.048 0.000 2.762 7 T HA 0.330 4.681 4.350 0.002 0.000 0.303 7 T C -0.341 174.412 174.700 0.088 0.000 0.977 7 T CA -0.406 61.734 62.100 0.067 0.000 0.961 7 T CB 0.264 69.169 68.868 0.062 0.000 0.944 7 T HN 0.566 nan 8.240 nan 0.000 0.481 8 Q N 2.389 122.250 119.800 0.101 0.000 2.257 8 Q HA 0.583 4.924 4.340 0.002 0.000 0.255 8 Q C -0.730 175.341 176.000 0.119 0.000 0.920 8 Q CA -0.461 55.423 55.803 0.135 0.000 0.927 8 Q CB 1.005 29.832 28.738 0.149 0.000 1.229 8 Q HN 0.628 nan 8.270 nan 0.000 0.433 9 S N 4.254 120.034 115.700 0.134 0.000 2.540 9 S HA 0.685 5.156 4.470 0.002 0.000 0.275 9 S C -2.752 171.902 174.600 0.089 0.000 1.123 9 S CA -1.403 56.855 58.200 0.095 0.000 0.907 9 S CB 1.653 64.900 63.200 0.079 0.000 1.081 9 S HN 0.551 nan 8.310 nan 0.000 0.476 10 P HA 0.375 nan 4.420 nan 0.000 0.279 10 P C 0.129 177.459 177.300 0.050 0.000 1.276 10 P CA -0.468 62.662 63.100 0.049 0.000 0.801 10 P CB 0.866 32.587 31.700 0.036 0.000 1.127 11 S N -1.075 114.651 115.700 0.043 0.000 2.414 11 S HA 0.043 4.514 4.470 0.002 0.000 0.227 11 S C 0.786 175.402 174.600 0.027 0.000 1.022 11 S CA 0.779 59.000 58.200 0.035 0.000 0.958 11 S CB -0.148 63.075 63.200 0.038 0.000 0.797 11 S HN 0.473 nan 8.310 nan 0.000 0.493 12 S N 1.100 116.822 115.700 0.036 0.000 2.571 12 S HA 0.581 5.052 4.470 0.002 0.000 0.284 12 S C -1.461 173.166 174.600 0.045 0.000 1.128 12 S CA -0.566 57.660 58.200 0.044 0.000 0.970 12 S CB 1.976 65.209 63.200 0.055 0.000 1.039 12 S HN 0.195 nan 8.310 nan 0.000 0.485 13 L N 4.298 125.550 121.223 0.049 0.000 2.457 13 L HA 0.552 4.893 4.340 0.002 0.000 0.266 13 L C -0.540 176.369 176.870 0.064 0.000 0.979 13 L CA -0.304 54.560 54.840 0.040 0.000 0.857 13 L CB 1.101 43.165 42.059 0.009 0.000 1.213 13 L HN 0.799 nan 8.230 nan 0.000 0.418 14 S N 3.872 119.617 115.700 0.075 0.000 2.457 14 S HA 0.933 5.404 4.470 0.002 0.000 0.289 14 S C -0.197 174.444 174.600 0.069 0.000 1.163 14 S CA -0.389 57.873 58.200 0.103 0.000 1.078 14 S CB 1.933 65.207 63.200 0.124 0.000 0.987 14 S HN 0.935 nan 8.310 nan 0.000 0.482 15 A N 2.643 125.501 122.820 0.063 0.000 2.515 15 A HA 0.785 5.106 4.320 0.002 0.000 0.298 15 A C -0.047 177.547 177.584 0.017 0.000 1.059 15 A CA -0.878 51.175 52.037 0.026 0.000 0.698 15 A CB 1.301 20.299 19.000 -0.004 0.000 1.289 15 A HN 0.780 nan 8.150 nan 0.000 0.404 16 S N 0.568 116.267 115.700 -0.001 0.000 2.579 16 S HA 0.390 4.861 4.470 0.002 0.000 0.275 16 S C 0.362 174.942 174.600 -0.033 0.000 1.345 16 S CA -0.354 57.836 58.200 -0.018 0.000 1.031 16 S CB 0.180 63.370 63.200 -0.017 0.000 0.892 16 S HN 0.523 nan 8.310 nan 0.000 0.529 17 L N 1.851 123.046 121.223 -0.047 0.000 2.485 17 L HA 0.298 4.639 4.340 0.002 0.000 0.275 17 L C 1.589 178.429 176.870 -0.050 0.000 1.207 17 L CA 0.657 55.467 54.840 -0.051 0.000 0.855 17 L CB -0.188 41.835 42.059 -0.060 0.000 1.114 17 L HN 1.050 nan 8.230 nan 0.000 0.485 18 G N 1.101 109.867 108.800 -0.057 0.000 2.205 18 G HA2 -0.216 3.745 3.960 0.002 0.000 0.261 18 G HA3 -0.216 3.745 3.960 0.002 0.000 0.261 18 G C 0.312 175.173 174.900 -0.065 0.000 0.980 18 G CA -0.290 44.773 45.100 -0.060 0.000 0.632 18 G HN 0.574 nan 8.290 nan 0.000 0.533 19 E N 0.449 120.610 120.200 -0.064 0.000 2.366 19 E HA 0.286 4.637 4.350 0.002 0.000 0.266 19 E C 0.736 177.281 176.600 -0.090 0.000 1.051 19 E CA -0.538 55.824 56.400 -0.065 0.000 0.884 19 E CB 0.859 30.528 29.700 -0.051 0.000 1.006 19 E HN 0.485 nan 8.360 nan 0.000 0.417 20 R N 1.773 122.220 120.500 -0.088 0.000 2.265 20 R HA 0.271 4.612 4.340 0.002 0.000 0.314 20 R C -0.541 175.692 176.300 -0.112 0.000 1.053 20 R CA -0.366 55.667 56.100 -0.111 0.000 0.931 20 R CB 0.392 30.636 30.300 -0.094 0.000 1.024 20 R HN 0.283 nan 8.270 nan 0.000 0.457 21 V N 0.944 120.768 119.914 -0.150 0.000 2.876 21 V HA 0.739 4.860 4.120 0.002 0.000 0.312 21 V C -0.815 175.170 176.094 -0.182 0.000 1.085 21 V CA -0.784 61.428 62.300 -0.146 0.000 0.945 21 V CB 1.990 33.723 31.823 -0.150 0.000 1.017 21 V HN 0.875 nan 8.190 nan 0.000 0.428 22 S N 4.047 119.657 115.700 -0.151 0.000 2.547 22 S HA 0.833 5.304 4.470 0.002 0.000 0.281 22 S C -0.955 173.559 174.600 -0.143 0.000 1.118 22 S CA -0.824 57.274 58.200 -0.170 0.000 0.947 22 S CB 1.521 64.649 63.200 -0.120 0.000 1.053 22 S HN 0.884 nan 8.310 nan 0.000 0.482 23 L N 2.258 123.359 121.223 -0.204 0.000 2.331 23 L HA 0.681 5.022 4.340 0.002 0.000 0.275 23 L C -0.146 176.751 176.870 0.045 0.000 1.022 23 L CA -0.584 54.200 54.840 -0.093 0.000 0.812 23 L CB 2.110 44.076 42.059 -0.154 0.000 1.257 23 L HN 0.719 nan 8.230 nan 0.000 0.435 24 T N 0.378 115.051 114.554 0.198 0.000 2.863 24 T HA 0.461 4.812 4.350 0.002 0.000 0.285 24 T C -0.991 173.927 174.700 0.363 0.000 1.009 24 T CA -0.352 61.919 62.100 0.285 0.000 0.989 24 T CB 1.631 70.593 68.868 0.158 0.000 1.004 24 T HN 0.516 nan 8.240 nan 0.000 0.455 25 c N 2.550 121.386 118.600 0.394 0.000 2.397 25 c HA 0.652 5.223 4.570 0.002 0.000 0.325 25 c C 0.084 174.305 174.090 0.218 0.000 1.201 25 c CA -0.866 55.602 56.329 0.231 0.000 1.377 25 c CB 0.883 43.417 42.510 0.041 0.000 2.038 25 c HN 0.906 nan 8.230 nan 0.000 0.457 26 R N 2.369 122.957 120.500 0.147 0.000 2.445 26 R HA 0.734 5.075 4.340 0.002 0.000 0.308 26 R C -0.354 175.996 176.300 0.083 0.000 0.961 26 R CA -0.131 56.055 56.100 0.145 0.000 0.862 26 R CB 1.179 31.545 30.300 0.109 0.000 1.144 26 R HN 0.855 nan 8.270 nan 0.000 0.447 27 A N 2.062 124.933 122.820 0.084 0.000 2.309 27 A HA 0.228 4.549 4.320 0.002 0.000 0.298 27 A C 0.836 178.440 177.584 0.032 0.000 1.165 27 A CA -0.398 51.649 52.037 0.016 0.000 0.821 27 A CB 1.063 20.045 19.000 -0.030 0.000 1.102 27 A HN 0.947 nan 8.150 nan 0.000 0.500 28 S N 1.312 117.021 115.700 0.014 0.000 2.603 28 S HA 0.065 4.536 4.470 0.002 0.000 0.229 28 S C 0.535 175.145 174.600 0.015 0.000 0.972 28 S CA 0.670 58.881 58.200 0.018 0.000 0.935 28 S CB -0.267 62.941 63.200 0.013 0.000 0.769 28 S HN 0.754 nan 8.310 nan 0.000 0.536 29 Q N -0.104 119.702 119.800 0.010 0.000 2.565 29 Q HA 0.428 4.769 4.340 0.002 0.000 0.294 29 Q C -1.641 174.369 176.000 0.018 0.000 1.005 29 Q CA -0.943 54.866 55.803 0.010 0.000 0.771 29 Q CB 1.140 29.875 28.738 -0.004 0.000 1.486 29 Q HN 0.185 nan 8.270 nan 0.000 0.422 30 E N 1.743 121.957 120.200 0.023 0.000 2.328 30 E HA 0.057 4.408 4.350 0.002 0.000 0.265 30 E C -0.030 176.583 176.600 0.022 0.000 1.057 30 E CA 0.281 56.703 56.400 0.038 0.000 0.916 30 E CB 0.204 29.924 29.700 0.035 0.000 0.993 30 E HN 0.583 nan 8.360 nan 0.000 0.446 31 I N 0.477 121.060 120.570 0.022 0.000 4.025 31 I HA 0.270 4.441 4.170 0.002 0.000 0.336 31 I C -0.016 176.115 176.117 0.024 0.000 1.390 31 I CA -0.510 60.774 61.300 -0.027 0.000 1.099 31 I CB 0.050 37.938 38.000 -0.185 0.000 1.049 31 I HN 0.293 nan 8.210 nan 0.000 0.394 32 S N 2.127 117.851 115.700 0.040 0.000 3.486 32 S HA -0.202 4.269 4.470 0.002 0.000 0.371 32 S C 1.434 175.884 174.600 -0.249 0.000 1.001 32 S CA 0.923 59.093 58.200 -0.050 0.000 1.164 32 S CB -1.935 61.251 63.200 -0.024 0.000 0.911 32 S HN 1.367 nan 8.310 nan 0.000 0.472 33 G N -0.606 108.179 108.800 -0.025 0.000 2.184 33 G HA2 -0.376 3.585 3.960 0.002 0.000 0.264 33 G HA3 -0.376 3.585 3.960 0.002 0.000 0.264 33 G C -0.024 174.707 174.900 -0.281 0.000 0.975 33 G CA 0.447 45.537 45.100 -0.016 0.000 0.642 33 G HN 0.755 nan 8.290 nan 0.000 0.536 34 Y N -0.355 119.750 120.300 -0.325 0.000 2.851 34 Y HA 0.541 5.092 4.550 0.002 0.000 0.369 34 Y C 0.807 176.223 175.900 -0.805 0.000 1.226 34 Y CA -0.518 57.084 58.100 -0.830 0.000 1.949 34 Y CB 0.133 37.964 38.460 -1.048 0.000 2.059 34 Y HN 0.288 nan 8.280 nan 0.000 0.420 35 L N 1.415 122.499 121.223 -0.233 0.000 2.346 35 L HA 0.484 4.825 4.340 0.002 0.000 0.276 35 L C -1.409 175.601 176.870 0.233 0.000 1.006 35 L CA -1.017 53.724 54.840 -0.165 0.000 0.817 35 L CB 1.036 42.805 42.059 -0.482 0.000 1.272 35 L HN 0.297 nan 8.230 nan 0.000 0.421 36 Y N 3.550 123.864 120.300 0.022 0.000 2.429 36 Y HA 0.586 5.137 4.550 0.002 0.000 0.342 36 Y C -1.620 174.215 175.900 -0.109 0.000 1.004 36 Y CA -0.616 57.541 58.100 0.094 0.000 1.075 36 Y CB 1.437 39.936 38.460 0.066 0.000 1.214 36 Y HN 0.656 nan 8.280 nan 0.000 0.455 37 W N 7.970 129.238 121.300 -0.053 0.000 2.656 37 W HA 0.604 5.265 4.660 0.001 0.000 0.327 37 W C -1.537 174.916 176.519 -0.109 0.000 1.041 37 W CA -0.811 56.560 57.345 0.042 0.000 1.229 37 W CB 1.846 31.344 29.460 0.064 0.000 1.397 37 W HN 0.493 nan 8.180 nan 0.000 0.479 38 L N 0.311 121.775 121.223 0.401 0.000 2.350 38 L HA 0.672 5.013 4.340 0.002 0.000 0.260 38 L C -0.791 176.225 176.870 0.243 0.000 1.015 38 L CA -1.337 53.662 54.840 0.265 0.000 0.821 38 L CB 1.763 44.058 42.059 0.394 0.000 1.370 38 L HN 0.464 nan 8.230 nan 0.000 0.416 39 Q N 1.390 121.210 119.800 0.033 0.000 2.337 39 Q HA 0.470 4.811 4.340 0.002 0.000 0.266 39 Q C -1.556 174.356 176.000 -0.148 0.000 1.023 39 Q CA -0.544 55.110 55.803 -0.248 0.000 0.829 39 Q CB 1.980 30.518 28.738 -0.334 0.000 1.306 39 Q HN 0.854 nan 8.270 nan 0.000 0.449 40 Q N 3.783 123.475 119.800 -0.180 0.000 2.327 40 Q HA 0.321 4.662 4.340 0.002 0.000 0.270 40 Q C -1.070 174.857 176.000 -0.121 0.000 1.022 40 Q CA -0.758 55.002 55.803 -0.072 0.000 0.773 40 Q CB 1.222 29.987 28.738 0.045 0.000 1.251 40 Q HN 0.443 nan 8.270 nan 0.000 0.457 41 K N 3.592 123.947 120.400 -0.076 0.000 2.138 41 K HA 0.198 4.519 4.320 0.002 0.000 0.251 41 K C -1.900 174.701 176.600 0.002 0.000 1.015 41 K CA -1.783 54.480 56.287 -0.040 0.000 0.917 41 K CB 0.438 32.938 32.500 0.000 0.000 1.021 41 K HN 0.435 nan 8.250 nan 0.000 0.485 42 P HA -0.207 nan 4.420 nan 0.000 0.217 42 P C 0.456 177.792 177.300 0.059 0.000 1.151 42 P CA 1.555 64.709 63.100 0.090 0.000 0.849 42 P CB 0.080 31.884 31.700 0.173 0.000 0.787 43 D N -1.976 118.451 120.400 0.046 0.000 2.378 43 D HA 0.005 4.646 4.640 0.002 0.000 0.227 43 D C 1.447 177.758 176.300 0.017 0.000 1.012 43 D CA 1.079 55.098 54.000 0.031 0.000 0.905 43 D CB -1.005 39.810 40.800 0.026 0.000 0.895 43 D HN 0.286 nan 8.370 nan 0.000 0.532 44 G N -1.031 107.776 108.800 0.012 0.000 2.195 44 G HA2 -0.248 3.713 3.960 0.002 0.000 0.224 44 G HA3 -0.248 3.713 3.960 0.002 0.000 0.224 44 G C 0.397 175.291 174.900 -0.010 0.000 0.990 44 G CA 0.133 45.232 45.100 -0.002 0.000 0.639 44 G HN 0.445 nan 8.290 nan 0.000 0.514 45 T N 1.724 116.275 114.554 -0.006 0.000 2.853 45 T HA 0.484 4.835 4.350 0.002 0.000 0.298 45 T C 0.616 175.309 174.700 -0.013 0.000 0.978 45 T CA 0.533 62.628 62.100 -0.007 0.000 1.152 45 T CB 0.932 69.799 68.868 -0.003 0.000 0.914 45 T HN 0.339 nan 8.240 nan 0.000 0.539 46 I N 4.345 124.912 120.570 -0.006 0.000 2.377 46 I HA 0.472 4.643 4.170 0.002 0.000 0.293 46 I C 0.214 176.344 176.117 0.023 0.000 0.987 46 I CA -0.806 60.499 61.300 0.009 0.000 1.185 46 I CB 1.395 39.405 38.000 0.017 0.000 1.341 46 I HN 0.584 nan 8.210 nan 0.000 0.455 47 K N 5.799 126.212 120.400 0.021 0.000 2.469 47 K HA 0.570 4.891 4.320 0.002 0.000 0.254 47 K C -0.918 175.695 176.600 0.022 0.000 0.939 47 K CA -1.071 55.227 56.287 0.018 0.000 0.812 47 K CB 2.293 34.781 32.500 -0.020 0.000 1.301 47 K HN 0.470 nan 8.250 nan 0.000 0.433 48 R N 2.727 123.241 120.500 0.024 0.000 2.438 48 R HA 0.183 4.524 4.340 0.002 0.000 0.287 48 R C -0.073 176.152 176.300 -0.124 0.000 1.077 48 R CA -0.140 55.912 56.100 -0.081 0.000 1.034 48 R CB 0.431 30.715 30.300 -0.026 0.000 0.993 48 R HN 0.875 nan 8.270 nan 0.000 0.459 49 L N 3.723 124.837 121.223 -0.181 0.000 2.541 49 L HA 0.336 4.677 4.340 0.002 0.000 0.187 49 L C 0.282 177.109 176.870 -0.073 0.000 1.098 49 L CA -0.012 54.737 54.840 -0.153 0.000 0.846 49 L CB 0.248 42.216 42.059 -0.151 0.000 1.151 49 L HN 0.513 nan 8.230 nan 0.000 0.492 50 I N -0.667 119.882 120.570 -0.036 0.000 2.828 50 I HA 0.349 4.520 4.170 0.002 0.000 0.302 50 I C -1.163 175.000 176.117 0.077 0.000 1.101 50 I CA -0.659 60.673 61.300 0.053 0.000 1.031 50 I CB 2.036 40.175 38.000 0.232 0.000 1.231 50 I HN 0.063 nan 8.210 nan 0.000 0.427 51 Y N 1.382 121.734 120.300 0.086 0.000 2.625 51 Y HA 0.735 5.286 4.550 0.001 0.000 0.338 51 Y C 0.396 176.463 175.900 0.278 0.000 1.123 51 Y CA -1.048 57.189 58.100 0.228 0.000 1.046 51 Y CB 1.238 39.822 38.460 0.206 0.000 1.299 51 Y HN 0.776 nan 8.280 nan 0.000 0.464 52 A N 0.783 123.944 122.820 0.568 0.000 2.826 52 A HA 0.028 4.349 4.320 0.002 0.000 0.274 52 A C 1.984 179.651 177.584 0.138 0.000 1.443 52 A CA 2.065 54.273 52.037 0.286 0.000 0.833 52 A CB -2.382 16.728 19.000 0.184 0.000 1.023 52 A HN 2.940 nan 8.150 nan 0.000 0.600 53 G N -2.280 106.655 108.800 0.224 0.000 2.480 53 G HA2 -0.236 3.725 3.960 0.002 0.000 0.246 53 G HA3 -0.236 3.725 3.960 0.002 0.000 0.246 53 G C 1.443 176.482 174.900 0.231 0.000 1.073 53 G CA 1.988 47.260 45.100 0.286 0.000 0.643 53 G HN 2.486 nan 8.290 nan 0.000 0.525 54 S N -1.527 114.223 115.700 0.085 0.000 2.817 54 S HA 0.406 4.877 4.470 0.002 0.000 0.262 54 S C 0.287 174.844 174.600 -0.072 0.000 1.051 54 S CA 1.002 59.217 58.200 0.025 0.000 1.185 54 S CB 0.657 63.862 63.200 0.009 0.000 1.152 54 S HN 0.625 nan 8.310 nan 0.000 0.653 55 T N 3.913 118.347 114.554 -0.200 0.000 2.729 55 T HA 0.487 4.838 4.350 0.002 0.000 0.296 55 T C -0.466 174.010 174.700 -0.374 0.000 0.928 55 T CA -0.251 61.613 62.100 -0.393 0.000 1.045 55 T CB 0.873 69.245 68.868 -0.828 0.000 0.902 55 T HN 0.333 nan 8.240 nan 0.000 0.500 56 L N 4.158 125.274 121.223 -0.179 0.000 2.331 56 L HA 0.272 4.613 4.340 0.002 0.000 0.278 56 L C 0.491 177.351 176.870 -0.017 0.000 1.106 56 L CA -0.261 54.536 54.840 -0.072 0.000 0.824 56 L CB 0.567 42.619 42.059 -0.013 0.000 1.142 56 L HN 0.567 nan 8.230 nan 0.000 0.443 57 D N 2.121 122.546 120.400 0.042 0.000 2.455 57 D HA -0.074 4.567 4.640 0.002 0.000 0.241 57 D C 0.956 177.297 176.300 0.069 0.000 1.138 57 D CA 0.654 54.723 54.000 0.115 0.000 0.877 57 D CB 1.268 42.106 40.800 0.064 0.000 1.187 57 D HN 0.817 nan 8.370 nan 0.000 0.451 58 S N 2.223 117.975 115.700 0.086 0.000 2.440 58 S HA -0.103 4.368 4.470 0.002 0.000 0.238 58 S C 1.687 176.312 174.600 0.042 0.000 1.010 58 S CA 0.867 59.103 58.200 0.059 0.000 0.972 58 S CB -0.041 63.197 63.200 0.062 0.000 0.774 58 S HN 0.566 nan 8.310 nan 0.000 0.501 59 G N 0.391 109.213 108.800 0.035 0.000 3.042 59 G HA2 0.423 4.384 3.960 0.002 0.000 0.212 59 G HA3 0.423 4.384 3.960 0.002 0.000 0.212 59 G C 0.034 174.943 174.900 0.017 0.000 1.166 59 G CA -0.166 44.949 45.100 0.025 0.000 0.767 59 G HN 0.417 nan 8.290 nan 0.000 0.546 60 V N 2.548 122.469 119.914 0.012 0.000 2.472 60 V HA 0.335 4.456 4.120 0.002 0.000 0.290 60 V C -1.725 174.421 176.094 0.087 0.000 1.037 60 V CA -1.935 60.365 62.300 0.001 0.000 0.908 60 V CB 2.022 33.788 31.823 -0.095 0.000 0.985 60 V HN 0.085 nan 8.190 nan 0.000 0.454 61 P HA 0.101 nan 4.420 nan 0.000 0.267 61 P C 0.314 177.735 177.300 0.202 0.000 1.200 61 P CA -0.295 62.918 63.100 0.189 0.000 0.772 61 P CB 0.785 32.618 31.700 0.221 0.000 0.855 62 K N 2.426 122.887 120.400 0.101 0.000 2.281 62 K HA -0.161 4.160 4.320 0.002 0.000 0.203 62 K C 1.918 178.536 176.600 0.029 0.000 1.046 62 K CA 1.353 57.677 56.287 0.061 0.000 0.938 62 K CB -0.412 32.103 32.500 0.024 0.000 0.737 62 K HN 0.607 nan 8.250 nan 0.000 0.458 63 R N -0.330 120.162 120.500 -0.012 0.000 2.241 63 R HA -0.028 4.313 4.340 0.002 0.000 0.224 63 R C 0.338 176.485 176.300 -0.254 0.000 1.101 63 R CA 0.555 56.559 56.100 -0.159 0.000 0.995 63 R CB -0.434 29.713 30.300 -0.254 0.000 0.870 63 R HN -0.092 nan 8.270 nan 0.000 0.463 64 F N 1.909 121.819 119.950 -0.067 0.000 2.404 64 F HA 0.289 4.817 4.527 0.001 0.000 0.345 64 F C 0.487 176.227 175.800 -0.101 0.000 1.110 64 F CA -0.171 57.770 58.000 -0.098 0.000 1.130 64 F CB 1.630 40.590 39.000 -0.067 0.000 1.129 64 F HN 0.099 nan 8.300 nan 0.000 0.500 65 S N 1.406 117.125 115.700 0.032 0.000 2.556 65 S HA 0.896 5.367 4.470 0.002 0.000 0.271 65 S C -0.762 173.796 174.600 -0.070 0.000 1.135 65 S CA -0.861 57.328 58.200 -0.018 0.000 0.858 65 S CB 1.710 64.882 63.200 -0.047 0.000 1.114 65 S HN 0.922 nan 8.310 nan 0.000 0.468 66 G N 0.524 109.305 108.800 -0.033 0.000 2.495 66 G HA2 0.699 4.660 3.960 0.002 0.000 0.318 66 G HA3 0.699 4.660 3.960 0.002 0.000 0.318 66 G C -0.694 174.230 174.900 0.039 0.000 1.257 66 G CA -0.535 44.566 45.100 0.001 0.000 0.962 66 G HN 1.488 nan 8.290 nan 0.000 0.483 67 S N 0.758 116.495 115.700 0.062 0.000 2.618 67 S HA 0.795 5.266 4.470 0.002 0.000 0.277 67 S C -0.798 173.798 174.600 -0.006 0.000 1.138 67 S CA -1.039 57.171 58.200 0.018 0.000 0.844 67 S CB 2.558 65.742 63.200 -0.028 0.000 1.127 67 S HN 0.842 nan 8.310 nan 0.000 0.474 68 R N 0.205 120.631 120.500 -0.123 0.000 2.561 68 R HA 0.641 4.982 4.340 0.002 0.000 0.297 68 R C -1.353 174.783 176.300 -0.273 0.000 0.969 68 R CA -0.316 55.565 56.100 -0.365 0.000 0.879 68 R CB 1.934 31.951 30.300 -0.472 0.000 1.178 68 R HN 0.733 nan 8.270 nan 0.000 0.445 69 S N 3.225 118.747 115.700 -0.296 0.000 2.259 69 S HA 0.436 4.907 4.470 0.002 0.000 0.181 69 S C 0.423 174.919 174.600 -0.173 0.000 1.589 69 S CA 0.403 58.500 58.200 -0.171 0.000 1.234 69 S CB 0.412 63.551 63.200 -0.101 0.000 1.119 69 S HN 1.083 nan 8.310 nan 0.000 0.458 70 G N 3.556 112.252 108.800 -0.173 0.000 2.601 70 G HA2 -0.368 3.593 3.960 0.002 0.000 0.306 70 G HA3 -0.368 3.593 3.960 0.002 0.000 0.306 70 G C 1.148 175.971 174.900 -0.127 0.000 1.172 70 G CA 0.862 45.894 45.100 -0.114 0.000 0.966 70 G HN 1.683 nan 8.290 nan 0.000 0.542 71 S N 0.609 116.289 115.700 -0.034 0.000 2.548 71 S HA 0.301 4.772 4.470 0.002 0.000 0.215 71 S C 0.214 174.891 174.600 0.129 0.000 0.976 71 S CA 1.029 59.279 58.200 0.084 0.000 0.908 71 S CB 0.289 63.540 63.200 0.085 0.000 0.781 71 S HN 0.558 nan 8.310 nan 0.000 0.519 72 D N 1.553 121.940 120.400 -0.022 0.000 2.232 72 D HA 0.363 5.004 4.640 0.002 0.000 0.242 72 D C -1.262 174.985 176.300 -0.088 0.000 1.093 72 D CA -0.074 53.953 54.000 0.045 0.000 0.845 72 D CB 0.838 41.651 40.800 0.023 0.000 1.124 72 D HN 0.267 nan 8.370 nan 0.000 0.467 73 Y N 0.413 120.795 120.300 0.136 0.000 2.393 73 Y HA 0.351 4.902 4.550 0.002 0.000 0.341 73 Y C 0.432 176.548 175.900 0.361 0.000 0.988 73 Y CA -0.554 57.681 58.100 0.224 0.000 1.078 73 Y CB 1.940 40.532 38.460 0.220 0.000 1.203 73 Y HN 0.099 nan 8.280 nan 0.000 0.453 74 S N 2.985 118.914 115.700 0.383 0.000 2.542 74 S HA 0.620 5.091 4.470 0.002 0.000 0.293 74 S C -1.737 172.774 174.600 -0.149 0.000 1.089 74 S CA -0.665 57.639 58.200 0.173 0.000 0.961 74 S CB 1.760 64.976 63.200 0.026 0.000 1.062 74 S HN 0.497 nan 8.310 nan 0.000 0.483 75 L N 2.780 123.610 121.223 -0.654 0.000 2.325 75 L HA 0.677 5.018 4.340 0.002 0.000 0.281 75 L C -0.708 175.857 176.870 -0.508 0.000 1.004 75 L CA 0.352 54.618 54.840 -0.956 0.000 0.823 75 L CB 1.319 42.285 42.059 -1.821 0.000 1.236 75 L HN 0.622 nan 8.230 nan 0.000 0.415 76 T N 6.227 120.582 114.554 -0.331 0.000 2.841 76 T HA 0.605 4.956 4.350 0.002 0.000 0.283 76 T C -0.275 174.244 174.700 -0.301 0.000 1.000 76 T CA -0.190 61.749 62.100 -0.268 0.000 0.977 76 T CB 1.219 69.976 68.868 -0.186 0.000 0.979 76 T HN 0.423 nan 8.240 nan 0.000 0.446 77 I N 2.947 123.298 120.570 -0.366 0.000 2.359 77 I HA 0.166 4.337 4.170 0.002 0.000 0.284 77 I C 1.679 177.602 176.117 -0.323 0.000 1.018 77 I CA -0.533 60.463 61.300 -0.506 0.000 1.173 77 I CB 1.680 39.313 38.000 -0.610 0.000 1.326 77 I HN 0.808 nan 8.210 nan 0.000 0.462 78 S N 3.254 118.792 115.700 -0.270 0.000 2.387 78 S HA -0.139 4.332 4.470 0.002 0.000 0.230 78 S C 0.917 175.422 174.600 -0.159 0.000 1.035 78 S CA 0.896 58.989 58.200 -0.178 0.000 1.014 78 S CB -0.023 63.092 63.200 -0.141 0.000 0.836 78 S HN 0.587 nan 8.310 nan 0.000 0.466 79 S N 0.214 115.804 115.700 -0.183 0.000 2.706 79 S HA 0.491 4.962 4.470 0.002 0.000 0.270 79 S C -1.064 173.439 174.600 -0.162 0.000 1.163 79 S CA -0.859 57.256 58.200 -0.142 0.000 1.042 79 S CB 0.873 64.010 63.200 -0.104 0.000 1.079 79 S HN 0.447 nan 8.310 nan 0.000 0.474 80 L N 5.089 126.226 121.223 -0.143 0.000 2.513 80 L HA 0.375 4.716 4.340 0.002 0.000 0.272 80 L C 0.156 176.978 176.870 -0.079 0.000 1.187 80 L CA 1.206 55.971 54.840 -0.126 0.000 0.895 80 L CB 0.213 42.218 42.059 -0.090 0.000 1.147 80 L HN 0.669 nan 8.230 nan 0.000 0.483 81 E N 2.180 122.344 120.200 -0.059 0.000 2.221 81 E HA 0.244 4.595 4.350 0.002 0.000 0.268 81 E C 0.760 177.373 176.600 0.021 0.000 0.933 81 E CA 0.190 56.579 56.400 -0.020 0.000 0.809 81 E CB 1.485 31.180 29.700 -0.007 0.000 1.190 81 E HN 0.745 nan 8.360 nan 0.000 0.406 82 S N 1.461 117.168 115.700 0.011 0.000 2.387 82 S HA -0.227 4.244 4.470 0.002 0.000 0.230 82 S C 1.429 176.081 174.600 0.086 0.000 1.035 82 S CA 1.494 59.707 58.200 0.021 0.000 1.014 82 S CB -0.296 62.887 63.200 -0.028 0.000 0.836 82 S HN 0.676 nan 8.310 nan 0.000 0.466 83 E N 1.369 121.622 120.200 0.089 0.000 2.516 83 E HA -0.099 4.252 4.350 0.002 0.000 0.199 83 E C 0.171 176.891 176.600 0.200 0.000 1.069 83 E CA 0.754 57.231 56.400 0.129 0.000 0.876 83 E CB -0.416 29.345 29.700 0.102 0.000 0.843 83 E HN 0.507 nan 8.360 nan 0.000 0.530 84 D N 0.673 121.206 120.400 0.222 0.000 2.340 84 D HA 0.009 4.650 4.640 0.002 0.000 0.220 84 D C -0.067 176.440 176.300 0.346 0.000 1.039 84 D CA -0.069 54.126 54.000 0.325 0.000 0.866 84 D CB -0.409 40.525 40.800 0.223 0.000 0.913 84 D HN 0.160 nan 8.370 nan 0.000 0.523 85 F N 1.904 121.939 119.950 0.142 0.000 2.571 85 F HA 0.309 4.838 4.527 0.002 0.000 0.384 85 F C 0.260 176.122 175.800 0.103 0.000 1.058 85 F CA -0.239 57.831 58.000 0.115 0.000 1.200 85 F CB 0.176 39.198 39.000 0.036 0.000 1.077 85 F HN -0.020 nan 8.300 nan 0.000 0.558 86 A N 4.275 126.761 122.820 -0.556 0.000 2.361 86 A HA 0.421 4.742 4.320 0.002 0.000 0.297 86 A C -1.886 175.419 177.584 -0.464 0.000 1.036 86 A CA -1.041 50.681 52.037 -0.526 0.000 0.589 86 A CB 0.301 19.044 19.000 -0.429 0.000 1.418 86 A HN 0.504 nan 8.150 nan 0.000 0.539 87 D N 0.152 120.300 120.400 -0.420 0.000 2.217 87 D HA 0.632 5.273 4.640 0.002 0.000 0.243 87 D C -1.397 174.664 176.300 -0.398 0.000 1.054 87 D CA 0.591 54.414 54.000 -0.294 0.000 0.838 87 D CB 0.818 41.526 40.800 -0.152 0.000 1.162 87 D HN 0.351 nan 8.370 nan 0.000 0.472 88 Y N 1.266 121.470 120.300 -0.160 0.000 2.409 88 Y HA 0.534 5.085 4.550 0.002 0.000 0.339 88 Y C -0.658 175.218 175.900 -0.040 0.000 1.033 88 Y CA -0.777 57.347 58.100 0.040 0.000 1.094 88 Y CB 1.197 39.733 38.460 0.126 0.000 1.210 88 Y HN 0.318 nan 8.280 nan 0.000 0.456 89 Y N 1.065 121.624 120.300 0.431 0.000 2.477 89 Y HA 0.543 5.094 4.550 0.001 0.000 0.347 89 Y C -0.135 175.927 175.900 0.271 0.000 0.981 89 Y CA -1.389 56.916 58.100 0.341 0.000 1.033 89 Y CB 1.544 40.166 38.460 0.271 0.000 1.245 89 Y HN 0.780 nan 8.280 nan 0.000 0.455 90 c N 2.062 120.702 118.600 0.067 0.000 2.358 90 c HA 0.918 5.489 4.570 0.002 0.000 0.354 90 c C -0.791 173.209 174.090 -0.149 0.000 1.183 90 c CA -1.005 55.000 56.329 -0.540 0.000 2.150 90 c CB 0.951 42.701 42.510 -1.267 0.000 2.361 90 c HN 0.809 nan 8.230 nan 0.000 0.535 91 L N 2.110 123.196 121.223 -0.227 0.000 2.516 91 L HA 0.407 4.748 4.340 0.002 0.000 0.267 91 L C -0.561 176.168 176.870 -0.234 0.000 0.957 91 L CA -0.082 54.564 54.840 -0.324 0.000 0.860 91 L CB 1.541 43.332 42.059 -0.446 0.000 1.265 91 L HN 0.969 nan 8.230 nan 0.000 0.403 92 Q N 4.244 123.869 119.800 -0.291 0.000 2.286 92 Q HA 0.222 4.563 4.340 0.002 0.000 0.257 92 Q C -1.424 174.465 176.000 -0.184 0.000 0.941 92 Q CA -0.076 55.581 55.803 -0.244 0.000 0.912 92 Q CB 0.957 29.541 28.738 -0.258 0.000 1.192 92 Q HN 0.795 nan 8.270 nan 0.000 0.410 93 Y N 1.773 121.907 120.300 -0.277 0.000 2.685 93 Y HA 0.628 5.179 4.550 0.002 0.000 0.257 93 Y C 0.439 176.106 175.900 -0.389 0.000 1.053 93 Y CA -0.200 57.676 58.100 -0.373 0.000 1.106 93 Y CB -0.102 38.151 38.460 -0.346 0.000 1.193 93 Y HN 0.522 nan 8.280 nan 0.000 0.602 94 A N 0.753 123.329 122.820 -0.407 0.000 1.975 94 A HA 0.327 4.648 4.320 0.002 0.000 0.215 94 A C 1.115 178.500 177.584 -0.332 0.000 1.170 94 A CA 1.092 52.898 52.037 -0.385 0.000 0.656 94 A CB -0.316 18.609 19.000 -0.124 0.000 0.821 94 A HN 0.566 nan 8.150 nan 0.000 0.449 95 S N -2.903 112.613 115.700 -0.308 0.000 2.638 95 S HA 0.690 5.161 4.470 0.002 0.000 0.274 95 S C -1.196 173.206 174.600 -0.331 0.000 1.157 95 S CA -0.762 57.288 58.200 -0.249 0.000 0.826 95 S CB 0.615 63.751 63.200 -0.108 0.000 1.139 95 S HN 0.165 nan 8.310 nan 0.000 0.474 96 Y N 1.652 121.909 120.300 -0.072 0.000 2.387 96 Y HA 0.611 5.162 4.550 0.002 0.000 0.330 96 Y C -1.720 174.151 175.900 -0.048 0.000 1.133 96 Y CA -1.593 56.469 58.100 -0.063 0.000 1.152 96 Y CB 1.077 39.502 38.460 -0.057 0.000 1.215 96 Y HN 0.589 nan 8.280 nan 0.000 0.466 97 P HA 0.179 nan 4.420 nan 0.000 0.274 97 P C -0.802 176.498 177.300 -0.001 0.000 1.231 97 P CA -0.537 62.652 63.100 0.149 0.000 0.790 97 P CB 0.854 32.608 31.700 0.090 0.000 0.951 98 R N 1.172 121.656 120.500 -0.028 0.000 2.491 98 R HA 0.335 4.676 4.340 0.002 0.000 0.283 98 R C 0.434 176.626 176.300 -0.180 0.000 1.072 98 R CA 0.231 56.199 56.100 -0.220 0.000 1.048 98 R CB -0.151 29.990 30.300 -0.265 0.000 0.983 98 R HN 0.627 nan 8.270 nan 0.000 0.450 99 T N -0.335 114.067 114.554 -0.252 0.000 2.893 99 T HA 0.663 5.014 4.350 0.002 0.000 0.293 99 T C -0.282 174.276 174.700 -0.237 0.000 1.027 99 T CA -0.706 61.318 62.100 -0.127 0.000 0.988 99 T CB 1.120 69.961 68.868 -0.045 0.000 1.043 99 T HN 0.228 nan 8.240 nan 0.000 0.461 100 F N 0.526 120.454 119.950 -0.036 0.000 2.497 100 F HA 0.722 5.250 4.527 0.002 0.000 0.331 100 F C 1.275 177.095 175.800 0.033 0.000 1.060 100 F CA -0.609 57.385 58.000 -0.009 0.000 0.989 100 F CB 1.238 40.233 39.000 -0.009 0.000 1.245 100 F HN 0.972 nan 8.300 nan 0.000 0.486 101 G N -0.251 108.714 108.800 0.274 0.000 2.562 101 G HA2 0.392 4.353 3.960 0.002 0.000 0.275 101 G HA3 0.392 4.353 3.960 0.002 0.000 0.275 101 G C 0.934 176.011 174.900 0.296 0.000 1.196 101 G CA -0.313 44.904 45.100 0.195 0.000 0.908 101 G HN 0.934 nan 8.290 nan 0.000 0.524 102 G N -1.128 107.792 108.800 0.200 0.000 2.625 102 G HA2 0.442 4.403 3.960 0.002 0.000 0.214 102 G HA3 0.442 4.403 3.960 0.002 0.000 0.214 102 G C 1.055 176.048 174.900 0.156 0.000 1.132 102 G CA 0.999 46.216 45.100 0.194 0.000 0.782 102 G HN 1.983 nan 8.290 nan 0.000 0.538 103 G N -1.997 106.827 108.800 0.040 0.000 2.730 103 G HA2 0.145 4.106 3.960 0.002 0.000 0.686 103 G HA3 0.145 4.106 3.960 0.002 0.000 0.686 103 G C -0.565 174.213 174.900 -0.203 0.000 1.343 103 G CA -0.354 44.477 45.100 -0.448 0.000 0.826 103 G HN 0.702 nan 8.290 nan 0.000 0.582 104 T N 2.380 116.817 114.554 -0.195 0.000 2.879 104 T HA 0.535 4.886 4.350 0.002 0.000 0.290 104 T C -0.204 174.474 174.700 -0.035 0.000 0.993 104 T CA -0.871 61.209 62.100 -0.033 0.000 0.975 104 T CB 1.534 70.442 68.868 0.067 0.000 0.981 104 T HN 0.564 nan 8.240 nan 0.000 0.439 105 K N 2.876 123.256 120.400 -0.033 0.000 2.284 105 K HA 0.388 4.709 4.320 0.002 0.000 0.287 105 K C -0.521 176.079 176.600 -0.001 0.000 1.081 105 K CA -0.445 55.812 56.287 -0.050 0.000 0.910 105 K CB 1.423 33.913 32.500 -0.017 0.000 1.088 105 K HN 0.339 nan 8.250 nan 0.000 0.478 106 V N 4.324 124.231 119.914 -0.011 0.000 2.334 106 V HA 0.124 4.245 4.120 0.002 0.000 0.267 106 V C 0.348 176.497 176.094 0.092 0.000 1.040 106 V CA -0.516 61.816 62.300 0.054 0.000 0.866 106 V CB 0.497 32.399 31.823 0.132 0.000 1.019 106 V HN 0.614 nan 8.190 nan 0.000 0.468 107 E N 4.731 125.057 120.200 0.210 0.000 2.214 107 E HA 0.533 4.884 4.350 0.002 0.000 0.274 107 E C -0.922 175.853 176.600 0.292 0.000 0.977 107 E CA -0.846 55.797 56.400 0.404 0.000 0.827 107 E CB 2.118 32.031 29.700 0.354 0.000 1.130 107 E HN 0.390 nan 8.360 nan 0.000 0.394 108 I N 2.460 123.196 120.570 0.277 0.000 2.336 108 I HA 0.211 4.382 4.170 0.002 0.000 0.292 108 I C 0.094 176.242 176.117 0.050 0.000 0.991 108 I CA -0.586 60.780 61.300 0.109 0.000 1.227 108 I CB 1.025 39.038 38.000 0.021 0.000 1.366 108 I HN 0.336 nan 8.210 nan 0.000 0.466 109 K N 7.064 127.478 120.400 0.024 0.000 2.205 109 K HA 0.602 4.923 4.320 0.002 0.000 0.279 109 K C -0.107 176.364 176.600 -0.215 0.000 1.027 109 K CA -0.533 55.757 56.287 0.005 0.000 0.932 109 K CB 1.584 34.124 32.500 0.066 0.000 1.032 109 K HN 0.654 nan 8.250 nan 0.000 0.466 110 R N -0.905 119.291 120.500 -0.506 0.000 2.810 110 R HA 0.341 4.682 4.340 0.002 0.000 0.266 110 R C -0.731 175.374 176.300 -0.325 0.000 1.061 110 R CA -1.044 54.777 56.100 -0.465 0.000 0.943 110 R CB 0.246 30.189 30.300 -0.596 0.000 1.237 110 R HN 0.577 nan 8.270 nan 0.000 0.459 111 T N -1.003 113.454 114.554 -0.162 0.000 2.860 111 T HA 0.286 4.637 4.350 0.002 0.000 0.299 111 T C 0.612 175.389 174.700 0.127 0.000 1.045 111 T CA -0.768 61.333 62.100 0.001 0.000 1.071 111 T CB 0.874 69.744 68.868 0.004 0.000 0.985 111 T HN 0.307 nan 8.240 nan 0.000 0.537 112 V N 1.597 121.639 119.914 0.213 0.000 2.740 112 V HA 0.480 4.601 4.120 0.002 0.000 0.303 112 V C 0.704 176.946 176.094 0.246 0.000 1.054 112 V CA 0.120 62.605 62.300 0.309 0.000 1.106 112 V CB 0.251 32.207 31.823 0.221 0.000 0.957 112 V HN 1.271 nan 8.190 nan 0.000 0.486 113 A N 4.204 127.214 122.820 0.316 0.000 2.402 113 A HA 0.813 5.134 4.320 0.002 0.000 0.291 113 A C -0.148 177.528 177.584 0.153 0.000 1.051 113 A CA -0.178 51.978 52.037 0.198 0.000 0.716 113 A CB 1.256 20.357 19.000 0.167 0.000 1.223 113 A HN 1.311 nan 8.150 nan 0.000 0.425 114 A N 4.247 127.109 122.820 0.070 0.000 2.371 114 A HA 0.725 5.046 4.320 0.002 0.000 0.257 114 A C -2.145 175.379 177.584 -0.100 0.000 1.089 114 A CA -1.185 50.819 52.037 -0.055 0.000 0.794 114 A CB -0.226 18.772 19.000 -0.005 0.000 1.029 114 A HN 0.611 nan 8.150 nan 0.000 0.488 115 P HA 0.238 nan 4.420 nan 0.000 0.276 115 P C -0.468 176.733 177.300 -0.164 0.000 1.244 115 P CA -0.267 62.763 63.100 -0.117 0.000 0.801 115 P CB 1.139 32.659 31.700 -0.300 0.000 1.006 116 S N 0.366 115.966 115.700 -0.168 0.000 2.525 116 S HA 0.361 4.832 4.470 0.002 0.000 0.278 116 S C -0.060 174.132 174.600 -0.680 0.000 1.234 116 S CA -0.541 57.419 58.200 -0.400 0.000 1.058 116 S CB 0.514 63.529 63.200 -0.308 0.000 0.983 116 S HN 0.195 nan 8.310 nan 0.000 0.495 117 V N 4.802 124.251 119.914 -0.776 0.000 2.417 117 V HA 0.589 4.710 4.120 0.002 0.000 0.291 117 V C -1.053 174.577 176.094 -0.775 0.000 1.024 117 V CA -0.559 61.365 62.300 -0.626 0.000 0.861 117 V CB 0.686 32.300 31.823 -0.348 0.000 0.985 117 V HN 0.728 nan 8.190 nan 0.000 0.436 118 F N 4.444 124.347 119.950 -0.078 0.000 2.563 118 F HA 0.704 5.234 4.527 0.004 0.000 0.316 118 F C -0.209 175.437 175.800 -0.257 0.000 1.076 118 F CA -0.879 57.001 58.000 -0.200 0.000 0.921 118 F CB 1.928 40.791 39.000 -0.228 0.000 1.209 118 F HN 0.323 nan 8.300 nan 0.000 0.462 119 I N 2.136 122.596 120.570 -0.184 0.000 2.608 119 I HA 0.614 4.785 4.170 0.002 0.000 0.295 119 I C -1.812 174.071 176.117 -0.390 0.000 1.049 119 I CA -0.730 60.524 61.300 -0.077 0.000 1.063 119 I CB 1.594 39.708 38.000 0.189 0.000 1.248 119 I HN 0.444 nan 8.210 nan 0.000 0.424 120 F N 6.900 126.939 119.950 0.147 0.000 2.507 120 F HA 0.570 5.096 4.527 -0.001 0.000 0.328 120 F C -2.366 173.333 175.800 -0.169 0.000 1.136 120 F CA -2.123 55.857 58.000 -0.035 0.000 0.930 120 F CB 1.398 40.397 39.000 -0.002 0.000 1.166 120 F HN 0.224 nan 8.300 nan 0.000 0.436 121 P HA 0.281 nan 4.420 nan 0.000 0.276 121 P C -2.587 174.568 177.300 -0.242 0.000 1.252 121 P CA -1.339 61.416 63.100 -0.575 0.000 0.802 121 P CB 0.284 31.424 31.700 -0.935 0.000 1.035 122 P HA 0.068 nan 4.420 nan 0.000 0.272 122 P C -0.261 176.919 177.300 -0.201 0.000 1.223 122 P CA -0.036 62.877 63.100 -0.311 0.000 0.784 122 P CB 0.202 31.556 31.700 -0.577 0.000 0.923 123 S N 0.587 116.202 115.700 -0.141 0.000 2.592 123 S HA 0.133 4.604 4.470 0.002 0.000 0.271 123 S C 0.723 175.279 174.600 -0.073 0.000 1.326 123 S CA -0.365 57.781 58.200 -0.089 0.000 1.024 123 S CB 0.484 63.638 63.200 -0.075 0.000 0.921 123 S HN 0.328 nan 8.310 nan 0.000 0.527 124 D N 0.884 121.261 120.400 -0.037 0.000 2.178 124 D HA -0.116 4.525 4.640 0.002 0.000 0.202 124 D C 1.705 177.992 176.300 -0.022 0.000 0.974 124 D CA 1.316 55.308 54.000 -0.014 0.000 0.841 124 D CB -0.272 40.530 40.800 0.003 0.000 0.953 124 D HN 0.896 nan 8.370 nan 0.000 0.478 125 E N 0.817 120.999 120.200 -0.030 0.000 2.058 125 E HA -0.256 4.095 4.350 0.002 0.000 0.194 125 E C 2.027 178.605 176.600 -0.036 0.000 0.997 125 E CA 1.133 57.516 56.400 -0.030 0.000 0.801 125 E CB 0.017 29.697 29.700 -0.033 0.000 0.746 125 E HN 0.248 nan 8.360 nan 0.000 0.450 126 Q N 0.297 120.064 119.800 -0.055 0.000 2.119 126 Q HA -0.156 4.185 4.340 0.002 0.000 0.201 126 Q C 2.410 178.376 176.000 -0.057 0.000 0.972 126 Q CA 1.171 56.936 55.803 -0.063 0.000 0.847 126 Q CB -0.069 28.614 28.738 -0.092 0.000 0.903 126 Q HN 0.394 nan 8.270 nan 0.000 0.433 127 L N 0.831 122.019 121.223 -0.057 0.000 2.042 127 L HA -0.218 4.123 4.340 0.002 0.000 0.210 127 L C 2.659 179.528 176.870 -0.003 0.000 1.076 127 L CA 1.597 56.420 54.840 -0.028 0.000 0.749 127 L CB -0.528 41.534 42.059 0.005 0.000 0.893 127 L HN 0.257 nan 8.230 nan 0.000 0.432 128 K N -0.145 120.253 120.400 -0.004 0.000 2.360 128 K HA -0.140 4.181 4.320 0.002 0.000 0.201 128 K C 1.976 178.574 176.600 -0.003 0.000 1.046 128 K CA 1.267 57.554 56.287 0.001 0.000 0.940 128 K CB 0.118 32.617 32.500 -0.002 0.000 0.748 128 K HN 0.222 nan 8.250 nan 0.000 0.465 129 S N -0.990 114.703 115.700 -0.011 0.000 2.425 129 S HA 0.066 4.537 4.470 0.002 0.000 0.225 129 S C 1.310 175.906 174.600 -0.007 0.000 1.024 129 S CA 0.858 59.050 58.200 -0.013 0.000 0.951 129 S CB 0.497 63.684 63.200 -0.023 0.000 0.796 129 S HN 0.651 nan 8.310 nan 0.000 0.498 130 G N 0.222 109.020 108.800 -0.004 0.000 2.229 130 G HA2 -0.140 3.821 3.960 0.002 0.000 0.189 130 G HA3 -0.140 3.821 3.960 0.002 0.000 0.189 130 G C 0.134 175.036 174.900 0.002 0.000 1.000 130 G CA 0.014 45.118 45.100 0.005 0.000 0.663 130 G HN 0.447 nan 8.290 nan 0.000 0.493 131 T N 0.469 115.012 114.554 -0.020 0.000 2.907 131 T HA 0.786 5.137 4.350 0.002 0.000 0.292 131 T C -0.366 174.285 174.700 -0.082 0.000 1.043 131 T CA 0.373 62.452 62.100 -0.035 0.000 1.003 131 T CB 2.024 70.868 68.868 -0.039 0.000 1.084 131 T HN 1.414 nan 8.240 nan 0.000 0.483 132 A N 1.665 124.415 122.820 -0.115 0.000 2.343 132 A HA 0.736 5.056 4.320 0.002 0.000 0.308 132 A C -0.338 177.103 177.584 -0.237 0.000 1.092 132 A CA -0.676 51.208 52.037 -0.255 0.000 0.751 132 A CB 1.064 19.813 19.000 -0.418 0.000 1.203 132 A HN 0.644 nan 8.150 nan 0.000 0.452 133 S N 1.131 116.689 115.700 -0.236 0.000 2.456 133 S HA 0.536 5.007 4.470 0.002 0.000 0.316 133 S C -0.399 174.093 174.600 -0.179 0.000 1.089 133 S CA -0.462 57.631 58.200 -0.178 0.000 1.101 133 S CB 1.304 64.435 63.200 -0.115 0.000 0.995 133 S HN 0.601 nan 8.310 nan 0.000 0.468 134 V N 4.206 124.013 119.914 -0.177 0.000 2.347 134 V HA 0.431 4.552 4.120 0.002 0.000 0.280 134 V C -0.217 175.952 176.094 0.125 0.000 1.021 134 V CA -0.683 61.593 62.300 -0.040 0.000 0.847 134 V CB 1.372 33.129 31.823 -0.110 0.000 0.990 134 V HN 0.643 nan 8.190 nan 0.000 0.444 135 V N 4.245 124.363 119.914 0.340 0.000 2.398 135 V HA 0.379 4.500 4.120 0.002 0.000 0.286 135 V C -0.022 176.462 176.094 0.650 0.000 1.026 135 V CA -0.426 62.152 62.300 0.463 0.000 0.868 135 V CB 1.676 33.692 31.823 0.320 0.000 0.982 135 V HN 1.011 nan 8.190 nan 0.000 0.443 136 c N 7.234 126.207 118.600 0.621 0.000 2.322 136 c HA 0.794 5.365 4.570 0.002 0.000 0.324 136 c C -0.552 173.716 174.090 0.297 0.000 1.284 136 c CA -0.630 55.907 56.329 0.347 0.000 1.606 136 c CB 0.437 42.948 42.510 0.001 0.000 2.251 136 c HN 0.835 nan 8.230 nan 0.000 0.502 137 L N 6.829 128.228 121.223 0.293 0.000 2.333 137 L HA 0.760 5.101 4.340 0.002 0.000 0.280 137 L C -1.256 175.718 176.870 0.174 0.000 1.004 137 L CA -0.168 54.864 54.840 0.319 0.000 0.820 137 L CB 1.372 43.756 42.059 0.542 0.000 1.247 137 L HN 0.593 nan 8.230 nan 0.000 0.416 138 L N 5.252 126.566 121.223 0.153 0.000 2.276 138 L HA 0.522 4.863 4.340 0.002 0.000 0.286 138 L C -0.394 176.663 176.870 0.311 0.000 1.024 138 L CA -0.025 54.851 54.840 0.061 0.000 0.826 138 L CB 1.003 42.976 42.059 -0.145 0.000 1.211 138 L HN 0.626 nan 8.230 nan 0.000 0.422 139 N N 2.833 121.683 118.700 0.250 0.000 2.372 139 N HA 0.376 5.117 4.740 0.002 0.000 0.291 139 N C -0.645 175.019 175.510 0.257 0.000 1.024 139 N CA -0.321 52.911 53.050 0.304 0.000 0.873 139 N CB 0.887 39.603 38.487 0.382 0.000 1.206 139 N HN 0.386 nan 8.380 nan 0.000 0.486 140 N N 1.644 120.440 118.700 0.159 0.000 2.671 140 N HA -0.225 4.516 4.740 0.002 0.000 0.261 140 N C -1.272 174.294 175.510 0.094 0.000 1.053 140 N CA 0.912 53.991 53.050 0.048 0.000 0.732 140 N CB -1.580 36.942 38.487 0.059 0.000 0.887 140 N HN 0.467 nan 8.380 nan 0.000 0.546 141 F N -1.447 118.534 119.950 0.051 0.000 2.594 141 F HA 0.852 5.380 4.527 0.001 0.000 0.335 141 F C -0.335 175.626 175.800 0.268 0.000 1.058 141 F CA -1.431 56.568 58.000 -0.000 0.000 0.981 141 F CB 1.348 40.159 39.000 -0.316 0.000 1.289 141 F HN 0.046 nan 8.300 nan 0.000 0.490 142 Y N 1.754 122.273 120.300 0.365 0.000 2.474 142 Y HA 0.464 5.014 4.550 0.001 0.000 0.326 142 Y C -2.943 173.251 175.900 0.490 0.000 1.160 142 Y CA -2.097 56.246 58.100 0.404 0.000 1.056 142 Y CB 2.382 40.961 38.460 0.198 0.000 1.330 142 Y HN 0.537 nan 8.280 nan 0.000 0.447 143 P HA 0.094 nan 4.420 nan 0.000 0.286 143 P C 0.283 177.473 177.300 -0.184 0.000 1.293 143 P CA -0.071 62.544 63.100 -0.807 0.000 0.770 143 P CB 1.017 32.342 31.700 -0.626 0.000 1.206 144 R N -0.008 120.155 120.500 -0.562 0.000 2.115 144 R HA -0.090 4.251 4.340 0.002 0.000 0.230 144 R C -0.097 176.164 176.300 -0.066 0.000 1.111 144 R CA 1.135 56.851 56.100 -0.640 0.000 0.976 144 R CB -0.861 28.731 30.300 -1.179 0.000 0.870 144 R HN 0.433 nan 8.270 nan 0.000 0.445 145 E N 0.643 120.762 120.200 -0.135 0.000 2.606 145 E HA 0.158 4.509 4.350 0.002 0.000 0.248 145 E C -0.789 175.770 176.600 -0.069 0.000 1.005 145 E CA 0.596 56.933 56.400 -0.106 0.000 0.946 145 E CB 0.642 30.250 29.700 -0.155 0.000 0.928 145 E HN 0.366 nan 8.360 nan 0.000 0.494 146 A N 3.580 126.365 122.820 -0.058 0.000 2.574 146 A HA 0.618 4.939 4.320 0.002 0.000 0.297 146 A C -1.050 176.474 177.584 -0.100 0.000 1.062 146 A CA -0.903 51.072 52.037 -0.104 0.000 0.686 146 A CB 1.453 20.293 19.000 -0.268 0.000 1.285 146 A HN 0.406 nan 8.150 nan 0.000 0.403 147 K N 1.394 121.729 120.400 -0.109 0.000 2.323 147 K HA 0.693 5.014 4.320 0.002 0.000 0.259 147 K C -1.724 174.809 176.600 -0.112 0.000 0.947 147 K CA -0.409 55.825 56.287 -0.087 0.000 0.819 147 K CB 1.776 34.232 32.500 -0.073 0.000 1.109 147 K HN 0.486 nan 8.250 nan 0.000 0.429 148 V N 4.661 124.519 119.914 -0.094 0.000 2.483 148 V HA 0.339 4.460 4.120 0.002 0.000 0.297 148 V C -0.766 175.261 176.094 -0.113 0.000 1.027 148 V CA -0.773 61.441 62.300 -0.143 0.000 0.855 148 V CB 1.588 33.333 31.823 -0.130 0.000 0.995 148 V HN 0.819 nan 8.190 nan 0.000 0.424 149 Q N 2.754 122.448 119.800 -0.178 0.000 2.377 149 Q HA 0.523 4.864 4.340 0.002 0.000 0.271 149 Q C -1.671 174.220 176.000 -0.181 0.000 1.077 149 Q CA -0.607 55.144 55.803 -0.088 0.000 0.820 149 Q CB 3.092 31.799 28.738 -0.051 0.000 1.347 149 Q HN 0.701 nan 8.270 nan 0.000 0.444 150 W N 1.377 122.675 121.300 -0.003 0.000 2.573 150 W HA 0.468 5.128 4.660 0.000 0.000 0.326 150 W C -0.256 176.244 176.519 -0.032 0.000 1.049 150 W CA -0.451 56.895 57.345 0.002 0.000 1.220 150 W CB 1.505 30.984 29.460 0.031 0.000 1.373 150 W HN 0.194 nan 8.180 nan 0.000 0.507 151 K N 2.246 122.770 120.400 0.207 0.000 2.443 151 K HA 0.618 4.939 4.320 0.002 0.000 0.252 151 K C -1.482 175.105 176.600 -0.021 0.000 0.933 151 K CA -0.995 55.323 56.287 0.053 0.000 0.792 151 K CB 2.568 35.059 32.500 -0.015 0.000 1.185 151 K HN 0.155 nan 8.250 nan 0.000 0.425 152 V N 3.297 123.124 119.914 -0.145 0.000 2.407 152 V HA 0.115 4.236 4.120 0.002 0.000 0.291 152 V C -0.426 175.492 176.094 -0.294 0.000 1.018 152 V CA -0.663 61.406 62.300 -0.385 0.000 0.842 152 V CB 1.304 32.826 31.823 -0.501 0.000 0.996 152 V HN 0.874 nan 8.190 nan 0.000 0.426 153 D N 4.405 124.639 120.400 -0.277 0.000 2.689 153 D HA -0.248 4.393 4.640 0.002 0.000 0.237 153 D C 1.104 177.348 176.300 -0.093 0.000 1.148 153 D CA 1.363 55.278 54.000 -0.141 0.000 0.656 153 D CB -0.885 39.887 40.800 -0.047 0.000 1.050 153 D HN 1.006 nan 8.370 nan 0.000 0.426 154 N N -2.345 116.297 118.700 -0.097 0.000 2.900 154 N HA -0.296 4.445 4.740 0.002 0.000 0.240 154 N C -0.063 175.415 175.510 -0.052 0.000 0.953 154 N CA 0.987 53.998 53.050 -0.064 0.000 0.950 154 N CB -0.568 37.890 38.487 -0.048 0.000 1.102 154 N HN 0.459 nan 8.380 nan 0.000 0.593 155 A N 1.342 124.122 122.820 -0.065 0.000 2.260 155 A HA 0.506 4.827 4.320 0.002 0.000 0.308 155 A C 0.345 177.908 177.584 -0.036 0.000 1.254 155 A CA -0.353 51.654 52.037 -0.050 0.000 0.874 155 A CB 0.826 19.790 19.000 -0.061 0.000 1.153 155 A HN 0.321 nan 8.150 nan 0.000 0.527 156 L N 2.860 124.074 121.223 -0.014 0.000 2.513 156 L HA 0.066 4.407 4.340 0.002 0.000 0.272 156 L C 0.033 176.916 176.870 0.021 0.000 1.187 156 L CA -0.104 54.743 54.840 0.012 0.000 0.895 156 L CB 0.557 42.621 42.059 0.009 0.000 1.147 156 L HN 0.706 nan 8.230 nan 0.000 0.483 157 Q N 3.047 122.886 119.800 0.064 0.000 2.260 157 Q HA 0.393 4.734 4.340 0.002 0.000 0.238 157 Q C -0.698 175.339 176.000 0.063 0.000 0.948 157 Q CA -0.197 55.639 55.803 0.055 0.000 0.895 157 Q CB 1.900 30.690 28.738 0.086 0.000 1.218 157 Q HN 0.602 nan 8.270 nan 0.000 0.470 158 S N -1.242 114.479 115.700 0.035 0.000 2.566 158 S HA 0.528 4.999 4.470 0.002 0.000 0.273 158 S C 0.268 174.880 174.600 0.021 0.000 1.157 158 S CA 0.431 58.652 58.200 0.035 0.000 0.938 158 S CB 0.907 64.122 63.200 0.025 0.000 1.087 158 S HN 0.873 nan 8.310 nan 0.000 0.474 159 G N 3.896 112.711 108.800 0.026 0.000 2.184 159 G HA2 -0.277 3.684 3.960 0.002 0.000 0.264 159 G HA3 -0.277 3.684 3.960 0.002 0.000 0.264 159 G C 0.177 175.078 174.900 0.002 0.000 0.975 159 G CA 0.716 45.825 45.100 0.015 0.000 0.642 159 G HN 1.231 nan 8.290 nan 0.000 0.536 160 N N 0.148 118.840 118.700 -0.012 0.000 2.275 160 N HA 0.394 5.135 4.740 0.002 0.000 0.236 160 N C 0.184 175.643 175.510 -0.085 0.000 1.154 160 N CA 0.562 53.584 53.050 -0.046 0.000 0.866 160 N CB 0.339 38.789 38.487 -0.060 0.000 1.093 160 N HN 0.936 nan 8.380 nan 0.000 0.515 161 S N -1.047 114.632 115.700 -0.036 0.000 2.549 161 S HA 0.604 5.075 4.470 0.002 0.000 0.280 161 S C -1.044 173.585 174.600 0.047 0.000 1.109 161 S CA -0.792 57.394 58.200 -0.024 0.000 0.905 161 S CB 2.379 65.601 63.200 0.038 0.000 1.081 161 S HN 0.142 nan 8.310 nan 0.000 0.477 162 Q N 0.787 120.626 119.800 0.065 0.000 2.389 162 Q HA 0.500 4.841 4.340 0.002 0.000 0.277 162 Q C -1.275 174.793 176.000 0.113 0.000 1.082 162 Q CA -0.745 55.104 55.803 0.076 0.000 0.810 162 Q CB 2.725 31.491 28.738 0.048 0.000 1.374 162 Q HN 0.898 nan 8.270 nan 0.000 0.422 163 E N 0.068 120.334 120.200 0.109 0.000 2.299 163 E HA 0.726 5.077 4.350 0.002 0.000 0.265 163 E C -1.272 175.392 176.600 0.106 0.000 0.911 163 E CA -0.798 55.677 56.400 0.126 0.000 0.789 163 E CB 2.339 32.119 29.700 0.132 0.000 1.246 163 E HN 0.317 nan 8.360 nan 0.000 0.427 164 S N 1.112 116.883 115.700 0.117 0.000 2.536 164 S HA 0.565 5.036 4.470 0.002 0.000 0.287 164 S C -1.383 173.296 174.600 0.132 0.000 1.101 164 S CA -0.581 57.684 58.200 0.107 0.000 0.950 164 S CB 1.584 64.840 63.200 0.093 0.000 1.056 164 S HN 0.423 nan 8.310 nan 0.000 0.481 165 V N 3.375 123.366 119.914 0.129 0.000 2.735 165 V HA 0.586 4.707 4.120 0.002 0.000 0.310 165 V C 0.478 176.658 176.094 0.143 0.000 1.061 165 V CA -0.805 61.589 62.300 0.156 0.000 0.913 165 V CB 1.975 33.890 31.823 0.154 0.000 1.005 165 V HN 1.037 nan 8.190 nan 0.000 0.428 166 T N 0.495 115.134 114.554 0.140 0.000 2.816 166 T HA 0.503 4.854 4.350 0.002 0.000 0.282 166 T C -0.099 174.682 174.700 0.136 0.000 0.993 166 T CA -0.680 61.484 62.100 0.106 0.000 0.994 166 T CB 1.194 70.094 68.868 0.053 0.000 1.025 166 T HN 0.565 nan 8.240 nan 0.000 0.529 167 E N 0.685 120.943 120.200 0.096 0.000 2.342 167 E HA 0.168 4.519 4.350 0.002 0.000 0.257 167 E C 0.291 176.711 176.600 -0.300 0.000 1.150 167 E CA -0.465 55.990 56.400 0.093 0.000 0.926 167 E CB 0.473 30.356 29.700 0.306 0.000 1.074 167 E HN 0.638 nan 8.360 nan 0.000 0.449 168 Q N 0.901 120.166 119.800 -0.893 0.000 2.304 168 Q HA -0.073 4.268 4.340 0.002 0.000 0.301 168 Q C -0.362 175.165 176.000 -0.788 0.000 1.063 168 Q CA 0.547 55.604 55.803 -1.244 0.000 0.947 168 Q CB 0.204 27.931 28.738 -1.685 0.000 1.201 168 Q HN 0.339 nan 8.270 nan 0.000 0.389 169 D N 0.345 120.433 120.400 -0.521 0.000 2.455 169 D HA -0.045 4.596 4.640 0.002 0.000 0.241 169 D C 0.870 177.042 176.300 -0.212 0.000 1.138 169 D CA 0.355 54.191 54.000 -0.274 0.000 0.877 169 D CB 0.825 41.502 40.800 -0.204 0.000 1.187 169 D HN 0.498 nan 8.370 nan 0.000 0.451 170 S N 2.900 118.549 115.700 -0.085 0.000 2.447 170 S HA -0.129 4.342 4.470 0.002 0.000 0.233 170 S C 1.305 175.893 174.600 -0.020 0.000 1.006 170 S CA 0.734 58.931 58.200 -0.005 0.000 0.957 170 S CB -0.028 63.199 63.200 0.045 0.000 0.773 170 S HN 0.517 nan 8.310 nan 0.000 0.507 171 K N 0.994 121.366 120.400 -0.047 0.000 2.214 171 K HA 0.081 4.402 4.320 0.002 0.000 0.201 171 K C 0.822 177.383 176.600 -0.064 0.000 1.049 171 K CA 1.071 57.334 56.287 -0.040 0.000 0.978 171 K CB 0.057 32.540 32.500 -0.028 0.000 0.842 171 K HN 0.550 nan 8.250 nan 0.000 0.474 172 D N -1.158 119.184 120.400 -0.097 0.000 2.503 172 D HA 0.085 4.726 4.640 0.002 0.000 0.218 172 D C -0.204 175.989 176.300 -0.179 0.000 1.183 172 D CA -0.141 53.792 54.000 -0.112 0.000 0.827 172 D CB 0.622 41.372 40.800 -0.082 0.000 1.034 172 D HN -0.128 nan 8.370 nan 0.000 0.510 173 S N -0.746 114.814 115.700 -0.233 0.000 3.445 173 S HA -0.202 4.269 4.470 0.002 0.000 0.319 173 S C 0.677 175.024 174.600 -0.420 0.000 1.209 173 S CA 1.212 59.201 58.200 -0.352 0.000 0.934 173 S CB -2.604 60.410 63.200 -0.310 0.000 0.999 173 S HN 0.852 nan 8.310 nan 0.000 0.582 174 T N -1.274 113.070 114.554 -0.349 0.000 2.897 174 T HA 0.730 5.081 4.350 0.002 0.000 0.278 174 T C -0.178 174.177 174.700 -0.575 0.000 0.981 174 T CA -0.615 61.298 62.100 -0.312 0.000 0.973 174 T CB 0.863 69.640 68.868 -0.152 0.000 1.092 174 T HN 0.176 nan 8.240 nan 0.000 0.543 175 Y N -0.900 119.103 120.300 -0.494 0.000 2.587 175 Y HA 0.685 5.235 4.550 0.001 0.000 0.337 175 Y C 0.511 175.965 175.900 -0.742 0.000 1.065 175 Y CA -1.021 56.705 58.100 -0.623 0.000 1.126 175 Y CB 2.333 40.325 38.460 -0.781 0.000 1.279 175 Y HN 0.723 nan 8.280 nan 0.000 0.489 176 S N 1.558 117.175 115.700 -0.139 0.000 2.549 176 S HA 0.722 5.193 4.470 0.002 0.000 0.280 176 S C -1.746 173.031 174.600 0.295 0.000 1.109 176 S CA -0.748 57.533 58.200 0.136 0.000 0.905 176 S CB 1.703 64.976 63.200 0.123 0.000 1.081 176 S HN 0.583 nan 8.310 nan 0.000 0.477 177 L N 2.483 123.974 121.223 0.446 0.000 2.445 177 L HA 0.792 5.133 4.340 0.002 0.000 0.262 177 L C -0.876 176.142 176.870 0.247 0.000 0.974 177 L CA -0.303 54.736 54.840 0.331 0.000 0.822 177 L CB 2.027 44.314 42.059 0.381 0.000 1.339 177 L HN 0.771 nan 8.230 nan 0.000 0.409 178 S N 1.868 117.691 115.700 0.205 0.000 2.503 178 S HA 0.703 5.174 4.470 0.002 0.000 0.301 178 S C -0.714 174.014 174.600 0.212 0.000 1.087 178 S CA -0.605 57.721 58.200 0.209 0.000 1.042 178 S CB 1.805 65.113 63.200 0.179 0.000 1.043 178 S HN 0.630 nan 8.310 nan 0.000 0.489 179 S N 1.814 117.681 115.700 0.279 0.000 2.605 179 S HA 0.626 5.097 4.470 0.002 0.000 0.308 179 S C -0.929 173.950 174.600 0.465 0.000 1.113 179 S CA -0.449 57.970 58.200 0.366 0.000 1.049 179 S CB 0.866 64.316 63.200 0.416 0.000 1.001 179 S HN 0.802 nan 8.310 nan 0.000 0.480 180 T N 5.421 120.136 114.554 0.268 0.000 2.770 180 T HA 0.431 4.782 4.350 0.002 0.000 0.283 180 T C -0.757 173.876 174.700 -0.111 0.000 0.988 180 T CA -0.392 61.774 62.100 0.110 0.000 0.957 180 T CB 0.947 69.850 68.868 0.057 0.000 0.930 180 T HN 0.545 nan 8.240 nan 0.000 0.443 181 L N 4.356 125.317 121.223 -0.436 0.000 2.264 181 L HA 0.537 4.878 4.340 0.002 0.000 0.289 181 L C -0.196 176.465 176.870 -0.349 0.000 1.044 181 L CA 0.206 54.645 54.840 -0.668 0.000 0.807 181 L CB 0.862 42.067 42.059 -1.423 0.000 1.192 181 L HN 0.570 nan 8.230 nan 0.000 0.425 182 T N 6.673 121.097 114.554 -0.217 0.000 2.779 182 T HA 0.689 5.040 4.350 0.002 0.000 0.280 182 T C -0.345 174.300 174.700 -0.091 0.000 0.987 182 T CA -0.340 61.680 62.100 -0.135 0.000 0.966 182 T CB 0.789 69.605 68.868 -0.087 0.000 0.933 182 T HN 0.454 nan 8.240 nan 0.000 0.442 183 L N 1.671 122.858 121.223 -0.060 0.000 2.327 183 L HA 0.658 4.999 4.340 0.002 0.000 0.258 183 L C 0.556 177.441 176.870 0.025 0.000 1.024 183 L CA -1.312 53.535 54.840 0.011 0.000 0.825 183 L CB 2.097 44.212 42.059 0.095 0.000 1.386 183 L HN 0.664 nan 8.230 nan 0.000 0.417 184 S N -0.727 115.007 115.700 0.057 0.000 2.614 184 S HA 0.168 4.639 4.470 0.002 0.000 0.265 184 S C 0.769 175.428 174.600 0.099 0.000 1.303 184 S CA -0.472 57.761 58.200 0.055 0.000 1.000 184 S CB 1.464 64.698 63.200 0.056 0.000 0.935 184 S HN 0.770 nan 8.310 nan 0.000 0.551 185 K N 0.989 121.439 120.400 0.082 0.000 2.032 185 K HA -0.151 4.170 4.320 0.002 0.000 0.209 185 K C 2.243 178.941 176.600 0.164 0.000 1.048 185 K CA 1.382 57.745 56.287 0.127 0.000 0.927 185 K CB -0.962 31.588 32.500 0.082 0.000 0.712 185 K HN 0.767 nan 8.250 nan 0.000 0.441 186 A N 1.649 124.535 122.820 0.110 0.000 1.873 186 A HA -0.270 4.051 4.320 0.002 0.000 0.218 186 A C 1.987 179.645 177.584 0.123 0.000 1.193 186 A CA 2.300 54.392 52.037 0.093 0.000 0.629 186 A CB -1.038 18.000 19.000 0.064 0.000 0.826 186 A HN 0.581 nan 8.150 nan 0.000 0.447 187 D N -1.996 118.499 120.400 0.159 0.000 2.123 187 D HA -0.194 4.447 4.640 0.002 0.000 0.196 187 D C 1.757 178.266 176.300 0.348 0.000 0.992 187 D CA 1.609 55.750 54.000 0.235 0.000 0.833 187 D CB -0.382 40.539 40.800 0.203 0.000 0.954 187 D HN 0.510 nan 8.370 nan 0.000 0.455 188 Y N 1.474 121.890 120.300 0.194 0.000 2.181 188 Y HA -0.134 4.416 4.550 0.001 0.000 0.288 188 Y C 1.979 178.028 175.900 0.247 0.000 1.146 188 Y CA 1.690 59.927 58.100 0.228 0.000 1.164 188 Y CB -0.085 38.411 38.460 0.061 0.000 0.982 188 Y HN -0.052 nan 8.280 nan 0.000 0.515 189 E N 0.675 120.914 120.200 0.065 0.000 2.274 189 E HA -0.158 4.193 4.350 0.002 0.000 0.194 189 E C 1.819 178.383 176.600 -0.060 0.000 0.996 189 E CA 1.364 57.740 56.400 -0.040 0.000 0.840 189 E CB -0.262 29.466 29.700 0.045 0.000 0.772 189 E HN 0.742 nan 8.360 nan 0.000 0.491 190 K N 0.052 120.422 120.400 -0.049 0.000 2.459 190 K HA 0.028 4.349 4.320 0.002 0.000 0.193 190 K C 0.310 176.664 176.600 -0.411 0.000 1.030 190 K CA 0.402 56.567 56.287 -0.203 0.000 1.026 190 K CB 0.049 32.409 32.500 -0.234 0.000 0.809 190 K HN 0.087 nan 8.250 nan 0.000 0.504 191 H N -0.300 118.745 119.070 -0.042 0.000 2.737 191 H HA 0.320 4.877 4.556 0.001 0.000 0.358 191 H C 0.354 175.619 175.328 -0.105 0.000 1.187 191 H CA -0.900 55.085 56.048 -0.105 0.000 1.221 191 H CB 2.345 32.001 29.762 -0.177 0.000 1.799 191 H HN -0.098 nan 8.280 nan 0.000 0.568 192 K N 0.151 120.516 120.400 -0.058 0.000 2.418 192 K HA 0.261 4.582 4.320 0.002 0.000 0.208 192 K C -0.602 175.938 176.600 -0.100 0.000 1.261 192 K CA 0.252 56.519 56.287 -0.033 0.000 0.874 192 K CB 0.844 33.324 32.500 -0.034 0.000 1.451 192 K HN 0.268 nan 8.250 nan 0.000 0.466 193 V N 3.108 122.867 119.914 -0.257 0.000 2.406 193 V HA 0.246 4.367 4.120 0.002 0.000 0.272 193 V C -1.133 174.628 176.094 -0.554 0.000 1.043 193 V CA -0.455 61.674 62.300 -0.284 0.000 0.915 193 V CB 0.460 32.181 31.823 -0.169 0.000 0.988 193 V HN 0.149 nan 8.190 nan 0.000 0.466 194 Y N 3.201 123.237 120.300 -0.440 0.000 2.334 194 Y HA 0.714 5.265 4.550 0.002 0.000 0.336 194 Y C 0.388 176.174 175.900 -0.190 0.000 0.960 194 Y CA -0.436 57.459 58.100 -0.341 0.000 1.164 194 Y CB 1.821 39.877 38.460 -0.672 0.000 1.155 194 Y HN 0.707 nan 8.280 nan 0.000 0.478 195 A N 2.198 125.064 122.820 0.076 0.000 2.371 195 A HA 0.644 4.965 4.320 0.002 0.000 0.311 195 A C -1.346 176.157 177.584 -0.134 0.000 1.068 195 A CA -0.716 51.314 52.037 -0.011 0.000 0.744 195 A CB 0.991 19.955 19.000 -0.061 0.000 1.239 195 A HN 0.845 nan 8.150 nan 0.000 0.435 196 c N 2.288 120.681 118.600 -0.345 0.000 2.281 196 c HA 0.679 5.250 4.570 0.002 0.000 0.323 196 c C -0.054 173.793 174.090 -0.405 0.000 1.270 196 c CA -0.342 55.560 56.329 -0.711 0.000 1.559 196 c CB -0.436 41.583 42.510 -0.819 0.000 2.239 196 c HN 0.925 nan 8.230 nan 0.000 0.488 197 E N 4.503 124.489 120.200 -0.355 0.000 2.109 197 E HA 0.592 4.943 4.350 0.002 0.000 0.278 197 E C -1.198 175.267 176.600 -0.225 0.000 0.954 197 E CA -0.347 55.917 56.400 -0.226 0.000 0.779 197 E CB 1.186 30.793 29.700 -0.155 0.000 1.093 197 E HN 0.633 nan 8.360 nan 0.000 0.401 198 V N 4.284 124.079 119.914 -0.200 0.000 2.417 198 V HA 0.374 4.495 4.120 0.002 0.000 0.291 198 V C -0.206 175.805 176.094 -0.138 0.000 1.024 198 V CA -0.599 61.587 62.300 -0.190 0.000 0.861 198 V CB 1.943 33.630 31.823 -0.226 0.000 0.985 198 V HN 0.750 nan 8.190 nan 0.000 0.436 199 T N 4.786 119.268 114.554 -0.119 0.000 2.792 199 T HA 0.559 4.910 4.350 0.002 0.000 0.280 199 T C -0.921 173.750 174.700 -0.048 0.000 0.990 199 T CA -0.333 61.719 62.100 -0.080 0.000 0.960 199 T CB 0.594 69.415 68.868 -0.079 0.000 0.939 199 T HN 0.782 nan 8.240 nan 0.000 0.439 200 H N 1.839 120.824 119.070 -0.142 0.000 3.079 200 H HA 0.207 4.764 4.556 0.002 0.000 0.356 200 H C 0.562 175.844 175.328 -0.077 0.000 1.221 200 H CA -0.449 55.516 56.048 -0.139 0.000 1.185 200 H CB 1.996 31.635 29.762 -0.205 0.000 1.882 200 H HN 0.684 nan 8.280 nan 0.000 0.543 201 Q N 2.445 121.910 119.800 -0.559 0.000 2.268 201 Q HA -0.110 4.231 4.340 0.002 0.000 0.210 201 Q C 1.316 177.316 176.000 0.001 0.000 0.988 201 Q CA 2.120 57.762 55.803 -0.267 0.000 0.883 201 Q CB -0.210 28.329 28.738 -0.331 0.000 0.911 201 Q HN 0.817 nan 8.270 nan 0.000 0.430 202 G N -0.110 108.888 108.800 0.330 0.000 2.650 202 G HA2 0.094 4.055 3.960 0.002 0.000 0.214 202 G HA3 0.094 4.055 3.960 0.002 0.000 0.214 202 G C 0.235 175.224 174.900 0.149 0.000 1.136 202 G CA -0.118 45.156 45.100 0.290 0.000 0.789 202 G HN 0.189 nan 8.290 nan 0.000 0.536 203 L N 1.242 122.539 121.223 0.123 0.000 2.296 203 L HA 0.269 4.610 4.340 0.002 0.000 0.286 203 L C 1.656 178.533 176.870 0.012 0.000 1.023 203 L CA -0.550 54.313 54.840 0.038 0.000 0.812 203 L CB 2.050 44.115 42.059 0.010 0.000 1.223 203 L HN 0.143 nan 8.230 nan 0.000 0.421 204 S N 0.663 116.364 115.700 0.001 0.000 2.383 204 S HA -0.034 4.437 4.470 0.002 0.000 0.227 204 S C 0.744 175.334 174.600 -0.017 0.000 1.026 204 S CA 0.541 58.737 58.200 -0.007 0.000 0.981 204 S CB -0.113 63.084 63.200 -0.006 0.000 0.818 204 S HN 0.702 nan 8.310 nan 0.000 0.472 205 S N 0.741 116.427 115.700 -0.022 0.000 2.549 205 S HA 0.709 5.180 4.470 0.002 0.000 0.280 205 S C -3.403 171.173 174.600 -0.041 0.000 1.109 205 S CA -1.774 56.407 58.200 -0.031 0.000 0.905 205 S CB 1.101 64.284 63.200 -0.029 0.000 1.081 205 S HN 0.023 nan 8.310 nan 0.000 0.477 206 P HA 0.140 nan 4.420 nan 0.000 0.264 206 P C -1.053 176.202 177.300 -0.076 0.000 1.179 206 P CA -0.208 62.852 63.100 -0.067 0.000 0.763 206 P CB 0.308 31.967 31.700 -0.069 0.000 0.806 207 V N 4.052 123.907 119.914 -0.098 0.000 2.370 207 V HA 0.255 4.375 4.120 0.002 0.000 0.279 207 V C 0.273 176.291 176.094 -0.127 0.000 1.029 207 V CA -0.027 62.208 62.300 -0.108 0.000 0.870 207 V CB 1.458 33.205 31.823 -0.128 0.000 0.984 207 V HN 0.506 nan 8.190 nan 0.000 0.451 208 T N 6.016 120.506 114.554 -0.108 0.000 2.770 208 T HA 0.446 4.797 4.350 0.002 0.000 0.283 208 T C -0.301 174.341 174.700 -0.097 0.000 0.988 208 T CA -0.737 61.295 62.100 -0.114 0.000 0.957 208 T CB 0.807 69.621 68.868 -0.089 0.000 0.930 208 T HN 0.369 nan 8.240 nan 0.000 0.443 209 K N 2.735 123.068 120.400 -0.112 0.000 2.244 209 K HA 0.717 5.038 4.320 0.002 0.000 0.260 209 K C -0.219 176.374 176.600 -0.012 0.000 0.951 209 K CA -0.609 55.642 56.287 -0.061 0.000 0.826 209 K CB 1.933 34.383 32.500 -0.084 0.000 1.108 209 K HN 0.796 nan 8.250 nan 0.000 0.433 210 S N 1.378 117.110 115.700 0.054 0.000 2.638 210 S HA 0.831 5.302 4.470 0.002 0.000 0.274 210 S C -0.919 173.809 174.600 0.214 0.000 1.157 210 S CA -0.926 57.326 58.200 0.087 0.000 0.826 210 S CB 1.257 64.452 63.200 -0.007 0.000 1.139 210 S HN 0.467 nan 8.310 nan 0.000 0.474 211 F N -0.791 119.254 119.950 0.157 0.000 2.645 211 F HA 0.804 5.334 4.527 0.004 0.000 0.310 211 F C -1.373 174.544 175.800 0.196 0.000 1.102 211 F CA -1.075 57.016 58.000 0.151 0.000 0.952 211 F CB 0.959 40.050 39.000 0.152 0.000 1.326 211 F HN 0.512 nan 8.300 nan 0.000 0.456 212 N N 1.720 120.622 118.700 0.337 0.000 2.437 212 N HA 0.333 5.074 4.740 0.002 0.000 0.259 212 N C 0.806 176.547 175.510 0.386 0.000 0.983 212 N CA -0.665 52.520 53.050 0.224 0.000 0.937 212 N CB 1.721 40.292 38.487 0.140 0.000 1.122 212 N HN 0.792 nan 8.380 nan 0.000 0.499 213 R N 2.294 123.021 120.500 0.379 0.000 2.117 213 R HA -0.161 4.180 4.340 0.002 0.000 0.243 213 R C 1.609 178.032 176.300 0.205 0.000 1.143 213 R CA 2.016 58.330 56.100 0.356 0.000 0.968 213 R CB -0.410 29.948 30.300 0.096 0.000 0.863 213 R HN 0.705 nan 8.270 nan 0.000 0.444 214 G N 0.694 109.576 108.800 0.138 0.000 2.446 214 G HA2 -0.265 3.696 3.960 0.002 0.000 0.217 214 G HA3 -0.265 3.696 3.960 0.002 0.000 0.217 214 G C 0.848 175.809 174.900 0.101 0.000 1.168 214 G CA 0.881 46.036 45.100 0.092 0.000 0.771 214 G HN 0.503 nan 8.290 nan 0.000 0.551 215 E N -0.462 119.814 120.200 0.126 0.000 2.485 215 E HA 0.269 4.619 4.350 0.002 0.000 0.194 215 E C 1.975 178.645 176.600 0.116 0.000 1.098 215 E CA -0.032 56.434 56.400 0.110 0.000 0.878 215 E CB -0.504 29.266 29.700 0.117 0.000 0.939 215 E HN 0.668 nan 8.360 nan 0.000 0.503 216 C N -0.494 118.888 119.300 0.137 0.000 5.885 216 C HA -0.232 4.229 4.460 0.002 0.000 0.328 216 C C 1.811 176.866 174.990 0.109 0.000 2.433 216 C CA 0.969 60.056 59.018 0.115 0.000 2.197 216 C CB -1.470 nan 27.740 nan 0.000 3.236 216 C HN 0.542 nan 8.230 nan 0.000 0.260 217 G N -0.719 108.113 108.800 0.053 0.000 4.755 217 G HA2 0.748 4.709 3.960 0.002 0.000 0.220 217 G HA3 0.748 4.709 3.960 0.002 0.000 0.220 217 G C 0.074 174.959 174.900 -0.024 0.000 0.675 217 G CA 2.111 47.157 45.100 -0.090 0.000 1.040 217 G HN 2.757 nan 8.290 nan 0.000 0.727 218 A N -0.500 122.344 122.820 0.039 0.000 3.955 218 A HA 0.882 5.203 4.320 0.002 0.000 0.175 218 A C 0.977 178.596 177.584 0.058 0.000 0.682 218 A CA 0.394 52.453 52.037 0.037 0.000 0.834 218 A CB -0.050 18.963 19.000 0.021 0.000 1.657 218 A HN 1.214 nan 8.150 nan 0.000 0.820 219 G N -0.089 108.738 108.800 0.045 0.000 4.433 219 G HA2 0.577 4.538 3.960 0.002 0.000 0.304 219 G HA3 0.577 4.538 3.960 0.002 0.000 0.304 219 G C 0.267 175.192 174.900 0.041 0.000 1.254 219 G CA 0.911 46.038 45.100 0.046 0.000 0.999 219 G HN 1.028 nan 8.290 nan 0.000 0.576 220 A N 0.000 122.847 122.820 0.046 0.000 2.254 220 A HA 0.000 4.321 4.320 0.002 0.000 0.244 220 A CA 0.000 52.061 52.037 0.040 0.000 0.836 220 A CB 0.000 19.024 19.000 0.041 0.000 0.831 220 A HN 0.000 nan 8.150 nan 0.000 0.486