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 3eo0_1_C DATA FIRST_RESID 1 DATA SEQUENCE ETVLTQSPGT LSLSPGERAT LSCRASQSLG SSYLAWYQQK PGQAPRLLIY DATA SEQUENCE GASSRAPGIP DRFSGSGSGT DFTLTISRLE PEDFAVYYCQ QYADSPITFG DATA SEQUENCE QGTRLEIKRT VAAPSVFIFP PSDEQLKSGT ASVVcLLNNF YPREAKVQWK DATA SEQUENCE VDNALQSGNS QESVTEQDSK DSTYSLSSTL TLSKADYEKH KVYAcEVTHQ DATA SEQUENCE GLSSPVTKSF NRGEC VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.595 176.600 -0.008 0.000 1.382 1 E CA 0.000 56.395 56.400 -0.009 0.000 0.976 1 E CB 0.000 29.697 29.700 -0.006 0.000 0.812 2 T N 1.449 115.993 114.554 -0.017 0.000 2.814 2 T HA 0.326 4.675 4.350 -0.002 0.000 0.297 2 T C -0.220 174.476 174.700 -0.007 0.000 0.956 2 T CA -0.339 61.753 62.100 -0.015 0.000 1.123 2 T CB 0.749 69.598 68.868 -0.032 0.000 0.902 2 T HN 0.301 nan 8.240 nan 0.000 0.528 3 V N 5.748 125.667 119.914 0.008 0.000 2.427 3 V HA 0.406 4.525 4.120 -0.002 0.000 0.286 3 V C 0.041 176.151 176.094 0.026 0.000 1.034 3 V CA -0.724 61.589 62.300 0.021 0.000 0.893 3 V CB 1.168 33.009 31.823 0.029 0.000 0.982 3 V HN 0.695 nan 8.190 nan 0.000 0.452 4 L N 4.396 125.638 121.223 0.031 0.000 2.296 4 L HA 0.577 4.916 4.340 -0.002 0.000 0.286 4 L C -0.002 176.909 176.870 0.067 0.000 1.023 4 L CA -0.199 54.662 54.840 0.035 0.000 0.812 4 L CB 1.925 43.983 42.059 -0.000 0.000 1.223 4 L HN 0.558 nan 8.230 nan 0.000 0.421 5 T N 2.596 117.196 114.554 0.077 0.000 2.791 5 T HA 0.357 4.706 4.350 -0.002 0.000 0.288 5 T C -0.338 174.429 174.700 0.112 0.000 0.999 5 T CA -0.567 61.587 62.100 0.089 0.000 0.952 5 T CB 1.359 70.272 68.868 0.076 0.000 0.938 5 T HN 0.481 nan 8.240 nan 0.000 0.444 6 Q N 1.571 121.448 119.800 0.128 0.000 2.214 6 Q HA 0.717 5.056 4.340 -0.002 0.000 0.251 6 Q C -0.526 175.557 176.000 0.138 0.000 0.936 6 Q CA -0.674 55.227 55.803 0.165 0.000 0.894 6 Q CB 1.500 30.357 28.738 0.198 0.000 1.252 6 Q HN 0.524 nan 8.270 nan 0.000 0.448 7 S N 1.726 117.514 115.700 0.147 0.000 2.546 7 S HA 0.548 5.017 4.470 -0.002 0.000 0.274 7 S C -2.572 172.088 174.600 0.099 0.000 1.121 7 S CA -1.073 57.190 58.200 0.106 0.000 0.887 7 S CB 1.855 65.108 63.200 0.088 0.000 1.094 7 S HN 0.452 nan 8.310 nan 0.000 0.474 8 P HA 0.252 nan 4.420 nan 0.000 0.276 8 P C 0.851 178.195 177.300 0.073 0.000 1.261 8 P CA -0.328 62.810 63.100 0.064 0.000 0.800 8 P CB 0.364 32.095 31.700 0.052 0.000 1.066 9 G N 0.322 109.160 108.800 0.062 0.000 2.418 9 G HA2 -0.072 3.887 3.960 -0.002 0.000 0.217 9 G HA3 -0.072 3.887 3.960 -0.002 0.000 0.217 9 G C 0.124 175.062 174.900 0.064 0.000 1.158 9 G CA 0.889 46.025 45.100 0.061 0.000 0.771 9 G HN 0.562 nan 8.290 nan 0.000 0.545 10 T N 0.082 114.674 114.554 0.063 0.000 2.879 10 T HA 0.484 4.833 4.350 -0.002 0.000 0.290 10 T C -1.551 173.204 174.700 0.091 0.000 0.993 10 T CA -0.474 61.675 62.100 0.082 0.000 0.975 10 T CB 2.415 71.322 68.868 0.066 0.000 0.981 10 T HN 0.059 nan 8.240 nan 0.000 0.439 11 L N 3.321 124.612 121.223 0.113 0.000 2.296 11 L HA 0.690 5.028 4.340 -0.002 0.000 0.286 11 L C -0.505 176.468 176.870 0.171 0.000 1.023 11 L CA -0.072 54.832 54.840 0.106 0.000 0.812 11 L CB 1.446 43.540 42.059 0.057 0.000 1.223 11 L HN 0.578 nan 8.230 nan 0.000 0.421 12 S N 6.439 122.244 115.700 0.174 0.000 2.594 12 S HA 0.790 5.259 4.470 -0.002 0.000 0.322 12 S C -0.516 174.205 174.600 0.202 0.000 1.085 12 S CA -0.474 57.867 58.200 0.236 0.000 1.116 12 S CB 0.582 63.941 63.200 0.265 0.000 0.979 12 S HN 0.530 nan 8.310 nan 0.000 0.465 13 L N 1.123 122.507 121.223 0.269 0.000 2.397 13 L HA 0.632 4.971 4.340 -0.002 0.000 0.251 13 L C -0.236 176.783 176.870 0.248 0.000 1.064 13 L CA -0.817 54.160 54.840 0.229 0.000 0.859 13 L CB 2.196 44.370 42.059 0.191 0.000 1.468 13 L HN 0.413 nan 8.230 nan 0.000 0.411 14 S N 0.049 115.854 115.700 0.175 0.000 2.593 14 S HA 0.532 5.001 4.470 -0.002 0.000 0.297 14 S C -2.578 172.160 174.600 0.229 0.000 1.112 14 S CA -1.160 57.108 58.200 0.112 0.000 1.043 14 S CB 1.762 64.979 63.200 0.028 0.000 1.054 14 S HN 0.265 nan 8.310 nan 0.000 0.516 15 P HA 0.188 nan 4.420 nan 0.000 0.265 15 P C 0.919 178.276 177.300 0.094 0.000 1.187 15 P CA 1.085 64.313 63.100 0.214 0.000 0.766 15 P CB 0.244 32.024 31.700 0.134 0.000 0.820 16 G N 1.316 110.151 108.800 0.059 0.000 2.234 16 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.235 16 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.235 16 G C 0.129 175.025 174.900 -0.006 0.000 0.997 16 G CA -0.273 44.834 45.100 0.013 0.000 0.623 16 G HN 0.549 nan 8.290 nan 0.000 0.514 17 E N 0.267 120.473 120.200 0.010 0.000 2.314 17 E HA 0.483 4.832 4.350 -0.002 0.000 0.262 17 E C 0.440 177.005 176.600 -0.060 0.000 1.093 17 E CA -0.781 55.612 56.400 -0.012 0.000 0.908 17 E CB 1.016 30.727 29.700 0.018 0.000 1.091 17 E HN 0.322 nan 8.360 nan 0.000 0.425 18 R N 0.482 120.939 120.500 -0.071 0.000 2.349 18 R HA 0.460 4.799 4.340 -0.002 0.000 0.299 18 R C -1.320 174.908 176.300 -0.121 0.000 1.027 18 R CA -0.232 55.801 56.100 -0.111 0.000 0.958 18 R CB 0.912 31.155 30.300 -0.094 0.000 1.047 18 R HN 0.498 nan 8.270 nan 0.000 0.468 19 A N 3.098 125.808 122.820 -0.183 0.000 2.318 19 A HA 0.485 4.804 4.320 -0.002 0.000 0.324 19 A C -0.944 176.512 177.584 -0.214 0.000 1.170 19 A CA -0.573 51.345 52.037 -0.198 0.000 0.810 19 A CB 1.752 20.580 19.000 -0.287 0.000 1.198 19 A HN 0.709 nan 8.150 nan 0.000 0.484 20 T N 3.067 117.521 114.554 -0.166 0.000 2.809 20 T HA 0.560 4.909 4.350 -0.002 0.000 0.284 20 T C -0.783 173.828 174.700 -0.148 0.000 0.992 20 T CA -0.124 61.878 62.100 -0.163 0.000 0.957 20 T CB 0.514 69.321 68.868 -0.102 0.000 0.942 20 T HN 0.377 nan 8.240 nan 0.000 0.439 21 L N 2.424 123.518 121.223 -0.214 0.000 2.346 21 L HA 0.723 5.062 4.340 -0.002 0.000 0.276 21 L C 0.314 177.188 176.870 0.007 0.000 1.006 21 L CA -0.399 54.359 54.840 -0.135 0.000 0.817 21 L CB 2.070 43.964 42.059 -0.274 0.000 1.272 21 L HN 0.580 nan 8.230 nan 0.000 0.421 22 S N 1.431 117.245 115.700 0.190 0.000 2.503 22 S HA 0.722 5.191 4.470 -0.002 0.000 0.301 22 S C -1.148 173.708 174.600 0.426 0.000 1.087 22 S CA -0.507 57.867 58.200 0.290 0.000 1.042 22 S CB 1.232 64.529 63.200 0.162 0.000 1.043 22 S HN 0.768 nan 8.310 nan 0.000 0.489 23 C N 5.655 125.222 119.300 0.444 0.000 2.397 23 C HA 0.751 5.210 4.460 -0.002 0.000 0.325 23 C C -0.607 174.539 174.990 0.259 0.000 1.201 23 C CA -0.646 58.542 59.018 0.283 0.000 1.377 23 C CB 0.347 28.132 27.740 0.075 0.000 2.038 23 C HN 1.068 nan 8.230 nan 0.000 0.457 24 R N 4.687 125.293 120.500 0.176 0.000 2.437 24 R HA 0.765 5.104 4.340 -0.002 0.000 0.310 24 R C -0.442 175.933 176.300 0.125 0.000 0.955 24 R CA -0.122 56.071 56.100 0.156 0.000 0.851 24 R CB 1.477 31.841 30.300 0.107 0.000 1.161 24 R HN 0.906 nan 8.270 nan 0.000 0.446 25 A N 2.208 125.114 122.820 0.144 0.000 2.303 25 A HA 0.285 4.604 4.320 -0.002 0.000 0.317 25 A C 0.857 178.483 177.584 0.070 0.000 1.149 25 A CA -0.367 51.726 52.037 0.093 0.000 0.822 25 A CB 1.242 20.303 19.000 0.102 0.000 1.131 25 A HN 0.973 nan 8.150 nan 0.000 0.493 26 S N 0.435 116.163 115.700 0.046 0.000 2.481 26 S HA 0.024 4.493 4.470 -0.002 0.000 0.231 26 S C 0.573 175.193 174.600 0.033 0.000 0.996 26 S CA 0.924 59.145 58.200 0.036 0.000 0.942 26 S CB -0.463 62.753 63.200 0.026 0.000 0.768 26 S HN 0.920 nan 8.310 nan 0.000 0.520 27 Q N -0.161 119.661 119.800 0.037 0.000 2.511 27 Q HA 0.575 4.914 4.340 -0.002 0.000 0.289 27 Q C -1.002 175.034 176.000 0.059 0.000 1.021 27 Q CA -0.931 54.894 55.803 0.037 0.000 0.785 27 Q CB 1.091 29.841 28.738 0.021 0.000 1.472 27 Q HN 0.016 nan 8.270 nan 0.000 0.411 28 S N 0.386 116.123 115.700 0.061 0.000 2.549 28 S HA 0.141 4.610 4.470 -0.002 0.000 0.286 28 S C 0.458 175.122 174.600 0.107 0.000 1.314 28 S CA -0.277 57.978 58.200 0.091 0.000 1.062 28 S CB -0.049 63.191 63.200 0.067 0.000 0.865 28 S HN 0.574 nan 8.310 nan 0.000 0.498 29 L N 4.724 126.053 121.223 0.178 0.000 2.693 29 L HA 0.359 4.698 4.340 -0.002 0.000 0.235 29 L C 1.475 178.482 176.870 0.228 0.000 1.127 29 L CA 0.126 55.060 54.840 0.157 0.000 0.914 29 L CB -1.067 41.018 42.059 0.043 0.000 1.193 29 L HN 1.049 nan 8.230 nan 0.000 0.502 30 G N 1.371 110.294 108.800 0.205 0.000 2.553 30 G HA2 -0.317 3.642 3.960 -0.002 0.000 0.242 30 G HA3 -0.317 3.642 3.960 -0.002 0.000 0.242 30 G C 0.441 175.436 174.900 0.159 0.000 1.277 30 G CA 0.096 45.282 45.100 0.143 0.000 0.910 30 G HN 0.330 nan 8.290 nan 0.000 0.576 31 S N -1.057 114.670 115.700 0.045 0.000 2.554 31 S HA 0.681 5.150 4.470 -0.002 0.000 0.226 31 S C 0.737 175.329 174.600 -0.014 0.000 0.980 31 S CA 1.163 59.404 58.200 0.068 0.000 0.939 31 S CB 0.636 63.839 63.200 0.004 0.000 0.832 31 S HN 1.629 nan 8.310 nan 0.000 0.486 32 S N -0.336 115.235 115.700 -0.216 0.000 3.081 32 S HA 0.563 5.032 4.470 -0.002 0.000 0.316 32 S C -1.035 173.223 174.600 -0.570 0.000 1.089 32 S CA -0.495 57.426 58.200 -0.464 0.000 0.897 32 S CB -0.126 62.596 63.200 -0.796 0.000 1.358 32 S HN 0.426 nan 8.310 nan 0.000 0.678 33 Y N -1.221 118.760 120.300 -0.531 0.000 3.978 33 Y HA -0.128 4.421 4.550 -0.002 0.000 0.219 33 Y C -0.414 174.712 175.900 -1.291 0.000 1.153 33 Y CA 0.487 57.827 58.100 -1.266 0.000 1.718 33 Y CB -2.111 35.928 38.460 -0.702 0.000 1.541 33 Y HN 0.428 nan 8.280 nan 0.000 0.640 34 L N -0.337 120.426 121.223 -0.767 0.000 2.410 34 L HA 0.935 5.274 4.340 -0.002 0.000 0.270 34 L C -0.320 176.427 176.870 -0.205 0.000 0.983 34 L CA -0.415 54.065 54.840 -0.601 0.000 0.822 34 L CB 1.832 43.281 42.059 -1.017 0.000 1.285 34 L HN 0.133 nan 8.230 nan 0.000 0.409 35 A N 3.362 126.134 122.820 -0.081 0.000 2.423 35 A HA 0.826 5.145 4.320 -0.002 0.000 0.304 35 A C -2.122 175.333 177.584 -0.215 0.000 1.104 35 A CA -0.477 51.561 52.037 0.001 0.000 0.757 35 A CB 0.942 20.027 19.000 0.143 0.000 1.313 35 A HN 0.723 nan 8.150 nan 0.000 0.423 36 W N -0.179 121.068 121.300 -0.089 0.000 2.736 36 W HA 0.679 5.338 4.660 -0.002 0.000 0.335 36 W C -1.225 175.164 176.519 -0.217 0.000 1.059 36 W CA 0.083 57.443 57.345 0.025 0.000 1.226 36 W CB 1.621 31.134 29.460 0.090 0.000 1.416 36 W HN 0.611 nan 8.180 nan 0.000 0.505 37 Y N 0.945 121.539 120.300 0.489 0.000 2.536 37 Y HA 0.386 4.935 4.550 -0.002 0.000 0.347 37 Y C -0.057 175.992 175.900 0.248 0.000 1.000 37 Y CA -1.387 56.904 58.100 0.319 0.000 1.051 37 Y CB 2.109 40.744 38.460 0.291 0.000 1.259 37 Y HN 0.300 nan 8.280 nan 0.000 0.468 38 Q N 2.224 122.127 119.800 0.172 0.000 2.274 38 Q HA 0.454 4.793 4.340 -0.002 0.000 0.260 38 Q C -1.512 174.456 176.000 -0.053 0.000 0.974 38 Q CA -0.849 54.817 55.803 -0.229 0.000 0.876 38 Q CB 1.946 30.513 28.738 -0.285 0.000 1.297 38 Q HN 0.796 nan 8.270 nan 0.000 0.446 39 Q N 2.914 122.645 119.800 -0.115 0.000 2.285 39 Q HA 0.385 4.724 4.340 -0.002 0.000 0.269 39 Q C -1.613 174.374 176.000 -0.022 0.000 1.030 39 Q CA -0.591 55.216 55.803 0.006 0.000 0.788 39 Q CB 1.728 30.551 28.738 0.143 0.000 1.266 39 Q HN 0.529 nan 8.270 nan 0.000 0.438 40 K N 3.327 123.728 120.400 0.002 0.000 2.123 40 K HA 0.526 4.845 4.320 -0.002 0.000 0.248 40 K C -2.515 174.106 176.600 0.034 0.000 0.969 40 K CA -2.046 54.255 56.287 0.023 0.000 0.882 40 K CB 1.130 33.646 32.500 0.027 0.000 1.080 40 K HN 0.421 nan 8.250 nan 0.000 0.441 41 P HA -0.059 nan 4.420 nan 0.000 0.262 41 P C 0.459 177.776 177.300 0.029 0.000 1.182 41 P CA 0.888 64.013 63.100 0.042 0.000 0.761 41 P CB 0.315 32.044 31.700 0.048 0.000 0.795 42 G N 1.571 110.384 108.800 0.021 0.000 2.162 42 G HA2 -0.254 3.705 3.960 -0.002 0.000 0.260 42 G HA3 -0.254 3.705 3.960 -0.002 0.000 0.260 42 G C -0.018 174.886 174.900 0.006 0.000 0.976 42 G CA -0.097 45.010 45.100 0.012 0.000 0.655 42 G HN 0.595 nan 8.290 nan 0.000 0.533 43 Q N -0.628 119.176 119.800 0.007 0.000 2.399 43 Q HA 0.742 5.081 4.340 -0.002 0.000 0.276 43 Q C 0.315 176.311 176.000 -0.007 0.000 1.098 43 Q CA -0.455 55.350 55.803 0.003 0.000 0.827 43 Q CB 1.994 30.738 28.738 0.011 0.000 1.386 43 Q HN 0.711 nan 8.270 nan 0.000 0.443 44 A N 1.741 124.553 122.820 -0.012 0.000 2.406 44 A HA 0.422 4.741 4.320 -0.002 0.000 0.243 44 A C -2.209 175.369 177.584 -0.009 0.000 1.082 44 A CA -0.867 51.154 52.037 -0.028 0.000 0.786 44 A CB -0.573 18.412 19.000 -0.025 0.000 1.029 44 A HN 0.380 nan 8.150 nan 0.000 0.495 45 P HA 0.212 nan 4.420 nan 0.000 0.268 45 P C -0.461 176.924 177.300 0.141 0.000 1.208 45 P CA 0.035 63.161 63.100 0.045 0.000 0.777 45 P CB 0.390 32.025 31.700 -0.108 0.000 0.875 46 R N 2.612 123.242 120.500 0.216 0.000 2.480 46 R HA 0.425 4.764 4.340 -0.002 0.000 0.306 46 R C -1.066 175.357 176.300 0.205 0.000 0.958 46 R CA -1.032 55.167 56.100 0.165 0.000 0.861 46 R CB 0.619 30.949 30.300 0.050 0.000 1.171 46 R HN 0.335 nan 8.270 nan 0.000 0.445 47 L N 5.563 126.872 121.223 0.142 0.000 2.410 47 L HA 0.163 4.502 4.340 -0.002 0.000 0.273 47 L C -0.117 176.683 176.870 -0.117 0.000 1.152 47 L CA 0.558 55.318 54.840 -0.132 0.000 0.855 47 L CB 0.862 42.878 42.059 -0.073 0.000 1.129 47 L HN 0.871 nan 8.230 nan 0.000 0.463 48 L N 5.015 126.145 121.223 -0.156 0.000 2.433 48 L HA 0.328 4.666 4.340 -0.002 0.000 0.200 48 L C -0.094 176.764 176.870 -0.020 0.000 1.059 48 L CA 0.011 54.769 54.840 -0.138 0.000 0.835 48 L CB 0.174 42.142 42.059 -0.151 0.000 1.076 48 L HN 0.430 nan 8.230 nan 0.000 0.481 49 I N -0.416 120.187 120.570 0.056 0.000 2.686 49 I HA 0.303 4.472 4.170 -0.002 0.000 0.295 49 I C -1.132 175.074 176.117 0.149 0.000 1.114 49 I CA -0.664 60.700 61.300 0.106 0.000 1.038 49 I CB 1.938 40.080 38.000 0.237 0.000 1.238 49 I HN 0.014 nan 8.210 nan 0.000 0.420 50 Y N 0.867 121.209 120.300 0.069 0.000 2.605 50 Y HA 0.757 5.306 4.550 -0.001 0.000 0.343 50 Y C 0.807 176.777 175.900 0.117 0.000 1.036 50 Y CA -1.218 56.943 58.100 0.103 0.000 1.065 50 Y CB 1.232 39.733 38.460 0.069 0.000 1.288 50 Y HN 0.784 nan 8.280 nan 0.000 0.481 51 G N 0.555 109.510 108.800 0.259 0.000 2.283 51 G HA2 0.030 3.989 3.960 -0.002 0.000 0.280 51 G HA3 0.030 3.989 3.960 -0.002 0.000 0.280 51 G C 1.003 175.873 174.900 -0.049 0.000 1.029 51 G CA 1.474 46.602 45.100 0.047 0.000 0.840 51 G HN 2.324 nan 8.290 nan 0.000 0.505 52 A N -2.449 120.362 122.820 -0.015 0.000 3.292 52 A HA -0.191 4.128 4.320 -0.002 0.000 0.241 52 A C 2.344 180.015 177.584 0.145 0.000 0.569 52 A CA 3.346 55.445 52.037 0.103 0.000 1.149 52 A CB -1.817 17.322 19.000 0.232 0.000 1.321 52 A HN 2.438 nan 8.150 nan 0.000 0.679 53 S N -2.184 113.520 115.700 0.008 0.000 2.687 53 S HA 0.536 5.005 4.470 -0.002 0.000 0.247 53 S C 0.295 174.816 174.600 -0.131 0.000 1.050 53 S CA 0.879 59.066 58.200 -0.022 0.000 1.063 53 S CB 0.251 63.444 63.200 -0.012 0.000 1.039 53 S HN 0.981 nan 8.310 nan 0.000 0.580 54 S N 2.472 117.974 115.700 -0.329 0.000 2.457 54 S HA 0.455 4.924 4.470 -0.002 0.000 0.289 54 S C -0.138 174.187 174.600 -0.458 0.000 1.163 54 S CA -0.649 57.233 58.200 -0.530 0.000 1.078 54 S CB 0.919 63.473 63.200 -1.077 0.000 0.987 54 S HN 0.343 nan 8.310 nan 0.000 0.482 55 R N 1.885 122.285 120.500 -0.167 0.000 2.389 55 R HA 0.386 4.725 4.340 -0.002 0.000 0.295 55 R C 0.532 176.907 176.300 0.125 0.000 1.075 55 R CA -0.226 55.865 56.100 -0.014 0.000 1.005 55 R CB 0.531 30.850 30.300 0.032 0.000 0.987 55 R HN 0.753 nan 8.270 nan 0.000 0.452 56 A N 5.647 128.578 122.820 0.186 0.000 2.406 56 A HA 0.261 4.580 4.320 -0.002 0.000 0.243 56 A C -2.027 175.631 177.584 0.124 0.000 1.082 56 A CA -1.196 50.984 52.037 0.238 0.000 0.786 56 A CB -0.222 18.859 19.000 0.134 0.000 1.029 56 A HN 0.458 nan 8.150 nan 0.000 0.495 57 P HA 0.216 nan 4.420 nan 0.000 0.262 57 P C 0.971 178.294 177.300 0.039 0.000 1.182 57 P CA 1.935 65.069 63.100 0.057 0.000 0.761 57 P CB 0.424 32.143 31.700 0.032 0.000 0.795 58 G N 2.727 111.551 108.800 0.040 0.000 2.184 58 G HA2 -0.231 3.728 3.960 -0.002 0.000 0.264 58 G HA3 -0.231 3.728 3.960 -0.002 0.000 0.264 58 G C 0.240 175.162 174.900 0.036 0.000 0.975 58 G CA -0.438 44.683 45.100 0.035 0.000 0.642 58 G HN 0.469 nan 8.290 nan 0.000 0.536 59 I N 2.069 122.658 120.570 0.032 0.000 2.496 59 I HA 0.274 4.443 4.170 -0.002 0.000 0.285 59 I C -1.441 174.743 176.117 0.111 0.000 1.080 59 I CA -2.665 58.647 61.300 0.020 0.000 1.404 59 I CB 0.396 38.369 38.000 -0.046 0.000 1.403 59 I HN -0.093 nan 8.210 nan 0.000 0.539 60 P HA 0.116 nan 4.420 nan 0.000 0.272 60 P C 0.350 177.780 177.300 0.216 0.000 1.230 60 P CA -0.228 62.997 63.100 0.208 0.000 0.788 60 P CB 0.717 32.560 31.700 0.238 0.000 0.949 61 D N 0.862 121.326 120.400 0.107 0.000 2.228 61 D HA -0.178 4.461 4.640 -0.002 0.000 0.203 61 D C 1.791 178.106 176.300 0.024 0.000 0.988 61 D CA 1.116 55.152 54.000 0.061 0.000 0.864 61 D CB -0.193 40.621 40.800 0.023 0.000 0.928 61 D HN 0.519 nan 8.370 nan 0.000 0.469 62 R N -0.287 120.198 120.500 -0.025 0.000 2.237 62 R HA -0.047 4.292 4.340 -0.002 0.000 0.219 62 R C 0.301 176.419 176.300 -0.303 0.000 1.080 62 R CA 0.378 56.361 56.100 -0.194 0.000 0.995 62 R CB -0.508 29.615 30.300 -0.296 0.000 0.875 62 R HN 0.029 nan 8.270 nan 0.000 0.462 63 F N 2.126 122.038 119.950 -0.063 0.000 2.410 63 F HA 0.280 4.806 4.527 -0.001 0.000 0.348 63 F C 0.486 176.231 175.800 -0.092 0.000 1.106 63 F CA -0.263 57.683 58.000 -0.089 0.000 1.163 63 F CB 1.547 40.516 39.000 -0.051 0.000 1.129 63 F HN 0.095 nan 8.300 nan 0.000 0.516 64 S N 1.515 117.232 115.700 0.029 0.000 2.579 64 S HA 0.928 5.397 4.470 -0.002 0.000 0.272 64 S C -0.725 173.836 174.600 -0.064 0.000 1.141 64 S CA -0.841 57.352 58.200 -0.012 0.000 0.843 64 S CB 1.801 64.979 63.200 -0.037 0.000 1.122 64 S HN 0.917 nan 8.310 nan 0.000 0.468 65 G N 0.296 109.083 108.800 -0.022 0.000 2.571 65 G HA2 0.746 4.705 3.960 -0.002 0.000 0.304 65 G HA3 0.746 4.705 3.960 -0.002 0.000 0.304 65 G C -0.743 174.200 174.900 0.072 0.000 1.314 65 G CA -0.427 44.686 45.100 0.022 0.000 0.975 65 G HN 1.586 nan 8.290 nan 0.000 0.485 66 S N -0.624 115.154 115.700 0.129 0.000 2.656 66 S HA 0.966 5.435 4.470 -0.002 0.000 0.273 66 S C -0.056 174.630 174.600 0.144 0.000 1.168 66 S CA -0.049 58.211 58.200 0.100 0.000 0.817 66 S CB 1.680 64.891 63.200 0.019 0.000 1.146 66 S HN 2.648 nan 8.310 nan 0.000 0.475 67 G N -0.112 108.686 108.800 -0.004 0.000 2.440 67 G HA2 0.464 4.423 3.960 -0.002 0.000 0.684 67 G HA3 0.464 4.423 3.960 -0.002 0.000 0.684 67 G C -0.589 174.061 174.900 -0.417 0.000 1.309 67 G CA 0.077 45.015 45.100 -0.269 0.000 0.931 67 G HN 2.368 nan 8.290 nan 0.000 0.612 68 S N -1.076 114.168 115.700 -0.759 0.000 2.611 68 S HA 0.980 5.449 4.470 -0.002 0.000 0.268 68 S C 1.096 175.397 174.600 -0.499 0.000 1.156 68 S CA 0.699 58.609 58.200 -0.483 0.000 0.817 68 S CB 1.267 64.377 63.200 -0.150 0.000 1.122 68 S HN 3.113 nan 8.310 nan 0.000 0.466 69 G N 1.535 110.271 108.800 -0.108 0.000 2.595 69 G HA2 -0.348 3.610 3.960 -0.002 0.000 0.297 69 G HA3 -0.348 3.610 3.960 -0.002 0.000 0.297 69 G C 0.943 175.895 174.900 0.086 0.000 1.181 69 G CA 1.608 46.699 45.100 -0.014 0.000 0.963 69 G HN 2.273 nan 8.290 nan 0.000 0.541 70 T N -2.004 112.544 114.554 -0.009 0.000 3.023 70 T HA 0.469 4.818 4.350 -0.002 0.000 0.253 70 T C 0.067 174.809 174.700 0.071 0.000 1.038 70 T CA 1.226 63.389 62.100 0.105 0.000 0.962 70 T CB 0.539 69.445 68.868 0.062 0.000 1.018 70 T HN 0.426 nan 8.240 nan 0.000 0.521 71 D N 0.772 121.020 120.400 -0.252 0.000 2.492 71 D HA 0.626 5.265 4.640 -0.002 0.000 0.248 71 D C -1.323 174.687 176.300 -0.483 0.000 1.101 71 D CA -0.370 53.522 54.000 -0.181 0.000 0.840 71 D CB 1.127 41.854 40.800 -0.120 0.000 1.209 71 D HN 0.208 nan 8.370 nan 0.000 0.524 72 F N 0.307 120.335 119.950 0.131 0.000 2.577 72 F HA 0.636 5.162 4.527 -0.001 0.000 0.318 72 F C 0.379 176.383 175.800 0.341 0.000 1.065 72 F CA -0.627 57.505 58.000 0.220 0.000 0.929 72 F CB 2.440 41.575 39.000 0.226 0.000 1.237 72 F HN -0.066 nan 8.300 nan 0.000 0.468 73 T N 2.916 117.751 114.554 0.468 0.000 2.916 73 T HA 0.531 4.880 4.350 -0.002 0.000 0.298 73 T C -1.713 172.931 174.700 -0.092 0.000 1.031 73 T CA -0.475 61.738 62.100 0.188 0.000 0.993 73 T CB 1.812 70.705 68.868 0.041 0.000 1.045 73 T HN 0.443 nan 8.240 nan 0.000 0.454 74 L N 3.016 123.851 121.223 -0.647 0.000 2.307 74 L HA 0.751 5.090 4.340 -0.002 0.000 0.284 74 L C -0.473 176.086 176.870 -0.518 0.000 1.023 74 L CA 0.206 54.487 54.840 -0.932 0.000 0.810 74 L CB 1.555 42.542 42.059 -1.787 0.000 1.231 74 L HN 0.636 nan 8.230 nan 0.000 0.423 75 T N 6.271 120.616 114.554 -0.349 0.000 2.829 75 T HA 0.613 4.962 4.350 -0.002 0.000 0.280 75 T C -0.330 174.188 174.700 -0.303 0.000 0.999 75 T CA -0.147 61.788 62.100 -0.276 0.000 0.983 75 T CB 1.041 69.797 68.868 -0.187 0.000 0.968 75 T HN 0.432 nan 8.240 nan 0.000 0.446 76 I N 2.809 123.161 120.570 -0.364 0.000 2.382 76 I HA 0.190 4.359 4.170 -0.002 0.000 0.285 76 I C 1.541 177.451 176.117 -0.344 0.000 1.007 76 I CA -0.580 60.425 61.300 -0.490 0.000 1.142 76 I CB 1.797 39.415 38.000 -0.635 0.000 1.289 76 I HN 0.772 nan 8.210 nan 0.000 0.453 77 S N 5.296 120.822 115.700 -0.290 0.000 2.382 77 S HA -0.094 4.375 4.470 -0.002 0.000 0.228 77 S C 1.054 175.555 174.600 -0.166 0.000 1.027 77 S CA 0.691 58.777 58.200 -0.189 0.000 0.991 77 S CB 0.038 63.150 63.200 -0.147 0.000 0.823 77 S HN 0.731 nan 8.310 nan 0.000 0.469 78 R N 0.108 120.491 120.500 -0.195 0.000 2.695 78 R HA 0.411 4.750 4.340 -0.002 0.000 0.288 78 R C -1.627 174.578 176.300 -0.159 0.000 1.344 78 R CA -0.494 55.524 56.100 -0.136 0.000 1.005 78 R CB 0.616 30.859 30.300 -0.094 0.000 1.233 78 R HN 0.277 nan 8.270 nan 0.000 0.442 79 L N 3.740 124.877 121.223 -0.143 0.000 2.499 79 L HA 0.118 4.457 4.340 -0.002 0.000 0.273 79 L C 0.529 177.381 176.870 -0.030 0.000 1.195 79 L CA 0.477 55.221 54.840 -0.161 0.000 0.882 79 L CB 0.501 42.466 42.059 -0.157 0.000 1.133 79 L HN 0.475 nan 8.230 nan 0.000 0.483 80 E N 4.354 124.537 120.200 -0.028 0.000 2.222 80 E HA 0.227 4.576 4.350 -0.002 0.000 0.272 80 E C -1.676 175.064 176.600 0.234 0.000 0.982 80 E CA -1.967 54.484 56.400 0.085 0.000 0.842 80 E CB 1.251 30.988 29.700 0.061 0.000 1.144 80 E HN 0.275 nan 8.360 nan 0.000 0.397 81 P HA -0.245 nan 4.420 nan 0.000 0.217 81 P C 0.968 178.483 177.300 0.358 0.000 1.151 81 P CA 1.745 65.044 63.100 0.332 0.000 0.849 81 P CB 0.185 31.968 31.700 0.139 0.000 0.787 82 E N -1.097 119.235 120.200 0.220 0.000 2.478 82 E HA -0.143 4.206 4.350 -0.002 0.000 0.198 82 E C 0.728 177.451 176.600 0.206 0.000 1.046 82 E CA 0.752 57.265 56.400 0.189 0.000 0.870 82 E CB -0.717 29.067 29.700 0.140 0.000 0.818 82 E HN 0.237 nan 8.360 nan 0.000 0.527 83 D N 0.344 120.851 120.400 0.179 0.000 2.355 83 D HA 0.028 4.667 4.640 -0.002 0.000 0.218 83 D C -0.459 175.862 176.300 0.036 0.000 1.004 83 D CA 0.272 54.345 54.000 0.123 0.000 0.880 83 D CB -0.086 40.667 40.800 -0.078 0.000 0.911 83 D HN 0.160 nan 8.370 nan 0.000 0.528 84 F N 1.113 121.176 119.950 0.189 0.000 2.444 84 F HA 0.460 4.986 4.527 -0.002 0.000 0.360 84 F C 0.879 176.774 175.800 0.158 0.000 1.106 84 F CA -0.263 57.847 58.000 0.185 0.000 1.170 84 F CB 0.751 39.819 39.000 0.113 0.000 1.113 84 F HN -0.165 nan 8.300 nan 0.000 0.521 85 A N 1.965 124.951 122.820 0.277 0.000 2.438 85 A HA 0.708 5.027 4.320 -0.002 0.000 0.301 85 A C -1.747 175.863 177.584 0.043 0.000 1.101 85 A CA -0.806 51.279 52.037 0.080 0.000 0.621 85 A CB 0.449 19.381 19.000 -0.115 0.000 1.350 85 A HN 0.270 nan 8.150 nan 0.000 0.496 86 V N 0.323 120.175 119.914 -0.102 0.000 2.539 86 V HA 0.577 4.696 4.120 -0.002 0.000 0.292 86 V C -1.183 174.701 176.094 -0.351 0.000 1.045 86 V CA -0.127 62.101 62.300 -0.120 0.000 0.945 86 V CB 1.114 32.852 31.823 -0.142 0.000 0.993 86 V HN 0.672 nan 8.190 nan 0.000 0.464 87 Y N 2.953 123.177 120.300 -0.126 0.000 2.409 87 Y HA 0.659 5.209 4.550 -0.001 0.000 0.343 87 Y C -0.656 175.214 175.900 -0.049 0.000 0.973 87 Y CA -0.701 57.432 58.100 0.055 0.000 1.064 87 Y CB 1.795 40.367 38.460 0.187 0.000 1.207 87 Y HN 0.510 nan 8.280 nan 0.000 0.452 88 Y N 1.485 122.081 120.300 0.492 0.000 2.446 88 Y HA 0.552 5.101 4.550 -0.001 0.000 0.345 88 Y C 0.098 176.225 175.900 0.378 0.000 0.984 88 Y CA -1.436 56.906 58.100 0.403 0.000 1.058 88 Y CB 1.376 40.025 38.460 0.315 0.000 1.220 88 Y HN 0.741 nan 8.280 nan 0.000 0.455 89 C N 1.489 120.894 119.300 0.175 0.000 2.351 89 C HA 0.775 5.234 4.460 -0.002 0.000 0.359 89 C C -0.470 174.510 174.990 -0.017 0.000 1.193 89 C CA -0.729 58.093 59.018 -0.328 0.000 2.270 89 C CB 1.174 28.352 27.740 -0.937 0.000 2.369 89 C HN 0.874 nan 8.230 nan 0.000 0.553 90 Q N 1.413 121.114 119.800 -0.165 0.000 2.305 90 Q HA 0.498 4.837 4.340 -0.002 0.000 0.271 90 Q C -1.425 174.420 176.000 -0.259 0.000 1.046 90 Q CA -0.078 55.537 55.803 -0.313 0.000 0.798 90 Q CB 2.141 30.748 28.738 -0.219 0.000 1.286 90 Q HN 0.957 nan 8.270 nan 0.000 0.435 91 Q N 2.000 121.630 119.800 -0.284 0.000 2.266 91 Q HA 0.417 4.756 4.340 -0.002 0.000 0.261 91 Q C -1.251 174.694 176.000 -0.092 0.000 0.985 91 Q CA -0.419 55.233 55.803 -0.250 0.000 0.873 91 Q CB 0.907 29.498 28.738 -0.245 0.000 1.306 91 Q HN 0.661 nan 8.270 nan 0.000 0.447 92 Y N -0.616 119.607 120.300 -0.128 0.000 2.685 92 Y HA 0.756 5.305 4.550 -0.001 0.000 0.257 92 Y C 0.615 176.391 175.900 -0.207 0.000 1.053 92 Y CA -0.533 57.489 58.100 -0.129 0.000 1.106 92 Y CB -0.130 38.286 38.460 -0.073 0.000 1.193 92 Y HN 0.696 nan 8.280 nan 0.000 0.602 93 A N 0.269 122.927 122.820 -0.271 0.000 2.021 93 A HA 0.116 4.435 4.320 -0.002 0.000 0.216 93 A C 0.701 178.083 177.584 -0.337 0.000 1.163 93 A CA 1.483 53.233 52.037 -0.479 0.000 0.676 93 A CB -0.068 18.805 19.000 -0.211 0.000 0.818 93 A HN 0.598 nan 8.150 nan 0.000 0.453 94 D N -2.226 118.062 120.400 -0.186 0.000 2.615 94 D HA 0.313 4.952 4.640 -0.002 0.000 0.267 94 D C -1.049 175.200 176.300 -0.084 0.000 1.236 94 D CA -0.226 53.697 54.000 -0.129 0.000 0.839 94 D CB 0.712 41.451 40.800 -0.102 0.000 1.380 94 D HN -0.117 nan 8.370 nan 0.000 0.433 95 S N -0.021 115.640 115.700 -0.064 0.000 2.554 95 S HA 0.646 5.115 4.470 -0.002 0.000 0.278 95 S C -2.299 172.279 174.600 -0.037 0.000 1.242 95 S CA -0.895 57.278 58.200 -0.046 0.000 1.051 95 S CB 0.409 63.586 63.200 -0.038 0.000 0.986 95 S HN 0.424 nan 8.310 nan 0.000 0.502 96 P HA 0.347 nan 4.420 nan 0.000 0.281 96 P C -0.440 176.832 177.300 -0.046 0.000 1.249 96 P CA -0.588 62.494 63.100 -0.029 0.000 0.810 96 P CB 0.433 32.124 31.700 -0.014 0.000 1.008 97 I N 1.630 122.167 120.570 -0.055 0.000 2.775 97 I HA 0.016 4.185 4.170 -0.002 0.000 0.290 97 I C 1.067 177.106 176.117 -0.129 0.000 1.203 97 I CA 1.190 62.423 61.300 -0.111 0.000 1.433 97 I CB 0.118 38.040 38.000 -0.129 0.000 1.354 97 I HN 0.502 nan 8.210 nan 0.000 0.579 98 T N 2.810 117.237 114.554 -0.211 0.000 2.906 98 T HA 0.667 5.015 4.350 -0.002 0.000 0.295 98 T C -0.703 173.814 174.700 -0.305 0.000 1.061 98 T CA -0.815 61.207 62.100 -0.130 0.000 1.000 98 T CB 1.571 70.415 68.868 -0.039 0.000 1.103 98 T HN 0.162 nan 8.240 nan 0.000 0.486 99 F N 0.117 120.048 119.950 -0.031 0.000 2.556 99 F HA 0.717 5.243 4.527 -0.002 0.000 0.327 99 F C 1.220 177.044 175.800 0.040 0.000 1.059 99 F CA -0.648 57.344 58.000 -0.012 0.000 0.953 99 F CB 1.668 40.619 39.000 -0.082 0.000 1.227 99 F HN 1.018 nan 8.300 nan 0.000 0.478 100 G N 0.411 109.378 108.800 0.279 0.000 2.634 100 G HA2 0.229 4.188 3.960 -0.002 0.000 0.255 100 G HA3 0.229 4.188 3.960 -0.002 0.000 0.255 100 G C 0.436 175.541 174.900 0.340 0.000 1.205 100 G CA -0.434 44.808 45.100 0.236 0.000 0.884 100 G HN 0.665 nan 8.290 nan 0.000 0.549 101 Q N -0.065 119.883 119.800 0.246 0.000 2.472 101 Q HA 0.234 4.573 4.340 -0.002 0.000 0.208 101 Q C 0.781 176.930 176.000 0.247 0.000 0.958 101 Q CA 0.929 56.876 55.803 0.241 0.000 0.932 101 Q CB -0.320 28.507 28.738 0.149 0.000 1.007 101 Q HN 1.825 nan 8.270 nan 0.000 0.508 102 G N 0.206 109.101 108.800 0.158 0.000 2.712 102 G HA2 -0.136 3.823 3.960 -0.002 0.000 0.686 102 G HA3 -0.136 3.823 3.960 -0.002 0.000 0.686 102 G C -1.008 173.872 174.900 -0.032 0.000 1.181 102 G CA -0.276 44.698 45.100 -0.209 0.000 0.762 102 G HN 0.178 nan 8.290 nan 0.000 0.641 103 T N 1.657 116.211 114.554 0.000 0.000 2.792 103 T HA 0.562 4.911 4.350 -0.002 0.000 0.280 103 T C 0.566 175.331 174.700 0.108 0.000 0.990 103 T CA -0.580 61.576 62.100 0.092 0.000 0.960 103 T CB 1.290 70.252 68.868 0.156 0.000 0.939 103 T HN 0.714 nan 8.240 nan 0.000 0.439 104 R N 3.635 124.198 120.500 0.105 0.000 2.210 104 R HA 0.350 4.689 4.340 -0.002 0.000 0.338 104 R C -0.861 175.561 176.300 0.204 0.000 1.062 104 R CA -0.700 55.487 56.100 0.145 0.000 0.902 104 R CB 0.106 30.478 30.300 0.120 0.000 1.050 104 R HN 0.313 nan 8.270 nan 0.000 0.461 105 L N 5.949 127.337 121.223 0.275 0.000 2.259 105 L HA 0.274 4.613 4.340 -0.002 0.000 0.288 105 L C -0.493 176.649 176.870 0.454 0.000 1.051 105 L CA 0.030 55.039 54.840 0.281 0.000 0.824 105 L CB 0.868 43.039 42.059 0.187 0.000 1.206 105 L HN 0.742 nan 8.230 nan 0.000 0.429 106 E N 4.767 125.255 120.200 0.480 0.000 2.299 106 E HA 0.497 4.846 4.350 -0.002 0.000 0.260 106 E C -0.881 175.926 176.600 0.346 0.000 0.944 106 E CA -1.066 55.614 56.400 0.467 0.000 0.815 106 E CB 1.664 31.616 29.700 0.419 0.000 1.252 106 E HN 0.375 nan 8.360 nan 0.000 0.418 107 I N 1.694 122.207 120.570 -0.095 0.000 2.496 107 I HA 0.108 4.277 4.170 -0.002 0.000 0.285 107 I C 0.447 176.458 176.117 -0.177 0.000 1.080 107 I CA -0.264 60.786 61.300 -0.417 0.000 1.404 107 I CB 0.704 38.346 38.000 -0.598 0.000 1.403 107 I HN 0.621 nan 8.210 nan 0.000 0.539 108 K N 7.443 127.772 120.400 -0.119 0.000 2.218 108 K HA 0.426 4.745 4.320 -0.002 0.000 0.276 108 K C -0.305 176.097 176.600 -0.330 0.000 1.022 108 K CA -0.384 55.830 56.287 -0.122 0.000 0.946 108 K CB 0.976 33.494 32.500 0.030 0.000 1.000 108 K HN 0.741 nan 8.250 nan 0.000 0.468 109 R N 0.073 120.230 120.500 -0.572 0.000 2.795 109 R HA 0.327 4.666 4.340 -0.002 0.000 0.268 109 R C -1.024 175.139 176.300 -0.228 0.000 1.041 109 R CA -1.019 54.827 56.100 -0.423 0.000 0.927 109 R CB 0.295 30.288 30.300 -0.513 0.000 1.235 109 R HN 0.580 nan 8.270 nan 0.000 0.463 110 T N -0.784 113.721 114.554 -0.082 0.000 2.932 110 T HA 0.210 4.558 4.350 -0.002 0.000 0.312 110 T C 0.691 175.499 174.700 0.179 0.000 1.071 110 T CA -0.763 61.368 62.100 0.051 0.000 1.128 110 T CB 0.721 69.610 68.868 0.035 0.000 0.984 110 T HN 0.329 nan 8.240 nan 0.000 0.549 111 V N 1.998 122.056 119.914 0.241 0.000 2.694 111 V HA 0.407 4.526 4.120 -0.002 0.000 0.306 111 V C 0.767 177.016 176.094 0.259 0.000 1.054 111 V CA 0.326 62.813 62.300 0.311 0.000 1.161 111 V CB -0.213 31.732 31.823 0.203 0.000 0.916 111 V HN 1.256 nan 8.190 nan 0.000 0.490 112 A N 4.710 127.729 122.820 0.332 0.000 2.385 112 A HA 0.807 5.126 4.320 -0.002 0.000 0.290 112 A C -0.015 177.696 177.584 0.211 0.000 1.094 112 A CA -0.161 52.014 52.037 0.229 0.000 0.729 112 A CB 1.170 20.289 19.000 0.199 0.000 1.194 112 A HN 1.342 nan 8.150 nan 0.000 0.442 113 A N 4.378 127.278 122.820 0.132 0.000 2.445 113 A HA 0.657 4.976 4.320 -0.002 0.000 0.242 113 A C -2.118 175.447 177.584 -0.031 0.000 1.075 113 A CA -1.043 51.013 52.037 0.032 0.000 0.777 113 A CB -0.364 18.662 19.000 0.043 0.000 1.013 113 A HN 0.605 nan 8.150 nan 0.000 0.493 114 P HA 0.175 nan 4.420 nan 0.000 0.275 114 P C -0.499 176.772 177.300 -0.048 0.000 1.228 114 P CA -0.157 62.928 63.100 -0.026 0.000 0.786 114 P CB 0.819 32.405 31.700 -0.189 0.000 0.927 115 S N 0.757 116.465 115.700 0.014 0.000 2.513 115 S HA 0.340 4.809 4.470 -0.002 0.000 0.276 115 S C 0.159 174.586 174.600 -0.288 0.000 1.254 115 S CA -0.526 57.592 58.200 -0.136 0.000 1.053 115 S CB 0.459 63.693 63.200 0.056 0.000 0.958 115 S HN 0.214 nan 8.310 nan 0.000 0.491 116 V N 4.226 123.763 119.914 -0.627 0.000 2.555 116 V HA 0.633 4.752 4.120 -0.002 0.000 0.302 116 V C -1.005 174.574 176.094 -0.857 0.000 1.038 116 V CA -0.621 61.380 62.300 -0.498 0.000 0.887 116 V CB 1.022 32.657 31.823 -0.313 0.000 0.991 116 V HN 0.798 nan 8.190 nan 0.000 0.434 117 F N 4.028 123.888 119.950 -0.150 0.000 2.581 117 F HA 0.645 5.171 4.527 -0.002 0.000 0.311 117 F C -0.321 175.202 175.800 -0.460 0.000 1.113 117 F CA -0.503 57.303 58.000 -0.324 0.000 0.935 117 F CB 1.949 40.716 39.000 -0.388 0.000 1.232 117 F HN 0.317 nan 8.300 nan 0.000 0.445 118 I N 2.891 123.281 120.570 -0.300 0.000 2.530 118 I HA 0.592 4.761 4.170 -0.002 0.000 0.297 118 I C -1.664 174.248 176.117 -0.343 0.000 1.011 118 I CA -0.749 60.460 61.300 -0.152 0.000 1.107 118 I CB 1.471 39.571 38.000 0.167 0.000 1.285 118 I HN 0.498 nan 8.210 nan 0.000 0.436 119 F N 7.670 127.750 119.950 0.217 0.000 2.507 119 F HA 0.515 5.041 4.527 -0.002 0.000 0.328 119 F C -2.153 173.594 175.800 -0.088 0.000 1.136 119 F CA -2.071 55.952 58.000 0.037 0.000 0.930 119 F CB 1.504 40.531 39.000 0.044 0.000 1.166 119 F HN 0.269 nan 8.300 nan 0.000 0.436 120 P HA 0.186 nan 4.420 nan 0.000 0.274 120 P C -2.634 174.530 177.300 -0.226 0.000 1.246 120 P CA -1.496 61.248 63.100 -0.592 0.000 0.795 120 P CB 0.109 31.219 31.700 -0.984 0.000 1.006 121 P HA 0.027 nan 4.420 nan 0.000 0.272 121 P C 0.092 177.283 177.300 -0.181 0.000 1.223 121 P CA 0.135 63.083 63.100 -0.254 0.000 0.784 121 P CB 0.227 31.642 31.700 -0.475 0.000 0.923 122 S N 0.552 116.170 115.700 -0.135 0.000 2.617 122 S HA 0.150 4.619 4.470 -0.002 0.000 0.269 122 S C 0.824 175.377 174.600 -0.077 0.000 1.292 122 S CA -0.462 57.682 58.200 -0.093 0.000 1.010 122 S CB 0.522 63.675 63.200 -0.079 0.000 0.944 122 S HN 0.320 nan 8.310 nan 0.000 0.536 123 D N 0.794 121.167 120.400 -0.046 0.000 2.144 123 D HA -0.096 4.543 4.640 -0.002 0.000 0.199 123 D C 1.733 178.014 176.300 -0.031 0.000 0.984 123 D CA 1.347 55.332 54.000 -0.025 0.000 0.834 123 D CB -0.278 40.517 40.800 -0.009 0.000 0.955 123 D HN 0.776 nan 8.370 nan 0.000 0.465 124 E N 1.162 121.339 120.200 -0.037 0.000 2.077 124 E HA -0.207 4.142 4.350 -0.002 0.000 0.193 124 E C 1.962 178.536 176.600 -0.044 0.000 0.989 124 E CA 1.267 57.646 56.400 -0.036 0.000 0.800 124 E CB -0.275 29.403 29.700 -0.037 0.000 0.746 124 E HN 0.328 nan 8.360 nan 0.000 0.452 125 Q N -0.281 119.483 119.800 -0.061 0.000 2.084 125 Q HA -0.139 4.200 4.340 -0.002 0.000 0.202 125 Q C 2.333 178.293 176.000 -0.067 0.000 0.978 125 Q CA 1.584 57.344 55.803 -0.071 0.000 0.844 125 Q CB -0.171 28.508 28.738 -0.099 0.000 0.898 125 Q HN 0.376 nan 8.270 nan 0.000 0.426 126 L N 1.150 122.331 121.223 -0.071 0.000 2.079 126 L HA -0.217 4.122 4.340 -0.002 0.000 0.210 126 L C 2.509 179.368 176.870 -0.018 0.000 1.081 126 L CA 1.752 56.562 54.840 -0.050 0.000 0.752 126 L CB -0.588 41.456 42.059 -0.025 0.000 0.896 126 L HN 0.291 nan 8.230 nan 0.000 0.433 127 K N -0.835 119.556 120.400 -0.016 0.000 2.585 127 K HA -0.069 4.250 4.320 -0.002 0.000 0.194 127 K C 1.288 177.883 176.600 -0.009 0.000 1.037 127 K CA 1.198 57.481 56.287 -0.007 0.000 0.964 127 K CB -0.029 32.467 32.500 -0.006 0.000 0.787 127 K HN 0.058 nan 8.250 nan 0.000 0.488 128 S N -0.202 115.487 115.700 -0.017 0.000 2.554 128 S HA 0.233 4.702 4.470 -0.002 0.000 0.226 128 S C 0.783 175.374 174.600 -0.014 0.000 0.980 128 S CA 0.139 58.329 58.200 -0.016 0.000 0.939 128 S CB 0.935 64.122 63.200 -0.022 0.000 0.832 128 S HN 0.712 nan 8.310 nan 0.000 0.486 129 G N 1.308 110.102 108.800 -0.011 0.000 2.157 129 G HA2 -0.208 3.751 3.960 -0.002 0.000 0.239 129 G HA3 -0.208 3.751 3.960 -0.002 0.000 0.239 129 G C 0.118 175.013 174.900 -0.009 0.000 0.982 129 G CA 0.283 45.382 45.100 -0.002 0.000 0.650 129 G HN 0.476 nan 8.290 nan 0.000 0.527 130 T N 0.081 114.615 114.554 -0.034 0.000 2.893 130 T HA 0.795 5.144 4.350 -0.002 0.000 0.291 130 T C -0.248 174.384 174.700 -0.113 0.000 1.028 130 T CA 0.342 62.410 62.100 -0.055 0.000 0.995 130 T CB 2.067 70.904 68.868 -0.052 0.000 1.051 130 T HN 1.502 nan 8.240 nan 0.000 0.470 131 A N 1.780 124.504 122.820 -0.160 0.000 2.353 131 A HA 0.743 5.062 4.320 -0.002 0.000 0.299 131 A C -0.352 177.071 177.584 -0.268 0.000 1.089 131 A CA -0.684 51.160 52.037 -0.323 0.000 0.736 131 A CB 1.117 19.745 19.000 -0.619 0.000 1.195 131 A HN 0.648 nan 8.150 nan 0.000 0.447 132 S N 0.905 116.460 115.700 -0.241 0.000 2.454 132 S HA 0.624 5.093 4.470 -0.002 0.000 0.306 132 S C -0.323 174.174 174.600 -0.170 0.000 1.100 132 S CA -0.494 57.598 58.200 -0.180 0.000 1.087 132 S CB 1.462 64.595 63.200 -0.112 0.000 1.019 132 S HN 0.632 nan 8.310 nan 0.000 0.480 133 V N 3.518 123.329 119.914 -0.171 0.000 2.495 133 V HA 0.591 4.710 4.120 -0.002 0.000 0.298 133 V C -0.411 175.745 176.094 0.102 0.000 1.031 133 V CA -0.670 61.613 62.300 -0.029 0.000 0.871 133 V CB 1.701 33.485 31.823 -0.065 0.000 0.988 133 V HN 0.654 nan 8.190 nan 0.000 0.432 134 V N 3.274 123.429 119.914 0.401 0.000 2.604 134 V HA 0.487 4.606 4.120 -0.002 0.000 0.305 134 V C -0.447 176.058 176.094 0.685 0.000 1.043 134 V CA -0.499 62.122 62.300 0.535 0.000 0.888 134 V CB 1.960 34.029 31.823 0.410 0.000 0.995 134 V HN 1.027 nan 8.190 nan 0.000 0.429 135 c N 6.481 125.449 118.600 0.613 0.000 2.408 135 c HA 0.816 5.385 4.570 -0.002 0.000 0.321 135 c C -0.711 173.541 174.090 0.270 0.000 1.245 135 c CA -0.588 55.908 56.329 0.279 0.000 1.523 135 c CB 0.606 43.041 42.510 -0.124 0.000 2.178 135 c HN 0.845 nan 8.230 nan 0.000 0.488 136 L N 6.681 128.064 121.223 0.267 0.000 2.313 136 L HA 0.784 5.123 4.340 -0.002 0.000 0.283 136 L C -1.328 175.696 176.870 0.257 0.000 1.013 136 L CA -0.144 54.895 54.840 0.331 0.000 0.816 136 L CB 1.360 43.717 42.059 0.497 0.000 1.236 136 L HN 0.582 nan 8.230 nan 0.000 0.419 137 L N 5.090 126.453 121.223 0.235 0.000 2.294 137 L HA 0.509 4.848 4.340 -0.002 0.000 0.283 137 L C -0.396 176.719 176.870 0.408 0.000 1.015 137 L CA -0.081 54.882 54.840 0.205 0.000 0.831 137 L CB 1.068 43.147 42.059 0.032 0.000 1.217 137 L HN 0.680 nan 8.230 nan 0.000 0.420 138 N N 2.616 121.537 118.700 0.368 0.000 2.400 138 N HA 0.380 5.119 4.740 -0.002 0.000 0.288 138 N C -0.547 175.128 175.510 0.275 0.000 1.024 138 N CA -0.255 52.990 53.050 0.326 0.000 0.894 138 N CB 0.652 39.356 38.487 0.362 0.000 1.173 138 N HN 0.411 nan 8.380 nan 0.000 0.487 139 N N 1.636 120.419 118.700 0.139 0.000 2.681 139 N HA -0.210 4.529 4.740 -0.002 0.000 0.259 139 N C -1.521 174.051 175.510 0.104 0.000 1.066 139 N CA 0.979 54.056 53.050 0.045 0.000 0.717 139 N CB -1.534 36.989 38.487 0.060 0.000 0.885 139 N HN 0.501 nan 8.380 nan 0.000 0.547 140 F N -1.473 118.513 119.950 0.061 0.000 2.541 140 F HA 0.839 5.365 4.527 -0.002 0.000 0.331 140 F C -0.298 175.643 175.800 0.235 0.000 1.057 140 F CA -1.395 56.605 58.000 0.001 0.000 0.975 140 F CB 1.394 40.204 39.000 -0.317 0.000 1.246 140 F HN 0.053 nan 8.300 nan 0.000 0.484 141 Y N 2.326 122.862 120.300 0.394 0.000 2.480 141 Y HA 0.498 5.047 4.550 -0.003 0.000 0.329 141 Y C -2.971 173.242 175.900 0.521 0.000 1.127 141 Y CA -2.221 56.133 58.100 0.424 0.000 1.037 141 Y CB 2.366 40.953 38.460 0.211 0.000 1.320 141 Y HN 0.525 nan 8.280 nan 0.000 0.446 142 P HA 0.222 nan 4.420 nan 0.000 0.297 142 P C 0.030 177.301 177.300 -0.048 0.000 1.303 142 P CA -0.079 62.478 63.100 -0.906 0.000 0.753 142 P CB 1.196 32.481 31.700 -0.692 0.000 1.281 143 R N -0.603 119.764 120.500 -0.221 0.000 2.148 143 R HA -0.048 4.291 4.340 -0.002 0.000 0.223 143 R C 0.121 176.462 176.300 0.069 0.000 1.088 143 R CA 0.810 56.751 56.100 -0.265 0.000 0.985 143 R CB -0.193 29.623 30.300 -0.806 0.000 0.880 143 R HN 0.474 nan 8.270 nan 0.000 0.451 144 E N 0.388 120.582 120.200 -0.011 0.000 2.299 144 E HA 0.282 4.631 4.350 -0.002 0.000 0.272 144 E C -0.985 175.622 176.600 0.013 0.000 1.043 144 E CA 0.220 56.609 56.400 -0.019 0.000 0.895 144 E CB 1.543 31.195 29.700 -0.080 0.000 1.011 144 E HN 0.331 nan 8.360 nan 0.000 0.432 145 A N 3.439 126.246 122.820 -0.021 0.000 2.594 145 A HA 0.625 4.944 4.320 -0.002 0.000 0.295 145 A C -1.227 176.298 177.584 -0.097 0.000 1.071 145 A CA -0.879 51.093 52.037 -0.109 0.000 0.685 145 A CB 1.669 20.435 19.000 -0.390 0.000 1.285 145 A HN 0.397 nan 8.150 nan 0.000 0.405 146 K N 1.840 122.173 120.400 -0.111 0.000 2.426 146 K HA 0.624 4.943 4.320 -0.002 0.000 0.254 146 K C -1.772 174.755 176.600 -0.123 0.000 0.936 146 K CA -0.351 55.883 56.287 -0.088 0.000 0.801 146 K CB 1.821 34.279 32.500 -0.071 0.000 1.139 146 K HN 0.486 nan 8.250 nan 0.000 0.424 147 V N 4.664 124.508 119.914 -0.117 0.000 2.398 147 V HA 0.322 4.441 4.120 -0.002 0.000 0.286 147 V C -0.497 175.495 176.094 -0.171 0.000 1.026 147 V CA -0.654 61.530 62.300 -0.192 0.000 0.868 147 V CB 1.539 33.239 31.823 -0.205 0.000 0.982 147 V HN 0.755 nan 8.190 nan 0.000 0.443 148 Q N 3.402 123.068 119.800 -0.222 0.000 2.340 148 Q HA 0.405 4.744 4.340 -0.002 0.000 0.268 148 Q C -1.517 174.363 176.000 -0.199 0.000 1.031 148 Q CA -0.475 55.253 55.803 -0.126 0.000 0.804 148 Q CB 2.672 31.369 28.738 -0.068 0.000 1.286 148 Q HN 0.714 nan 8.270 nan 0.000 0.448 149 W N 2.382 123.683 121.300 0.001 0.000 2.351 149 W HA 0.359 5.018 4.660 -0.001 0.000 0.311 149 W C 0.019 176.522 176.519 -0.027 0.000 1.168 149 W CA -0.361 56.989 57.345 0.008 0.000 1.200 149 W CB 1.128 30.610 29.460 0.036 0.000 1.221 149 W HN 0.235 nan 8.180 nan 0.000 0.519 150 K N 2.420 122.954 120.400 0.223 0.000 2.378 150 K HA 0.622 4.941 4.320 -0.002 0.000 0.252 150 K C -1.346 175.232 176.600 -0.036 0.000 0.931 150 K CA -1.045 55.273 56.287 0.052 0.000 0.794 150 K CB 2.458 34.946 32.500 -0.020 0.000 1.181 150 K HN 0.116 nan 8.250 nan 0.000 0.425 151 V N 3.029 122.835 119.914 -0.180 0.000 2.376 151 V HA 0.107 4.226 4.120 -0.002 0.000 0.287 151 V C -0.474 175.363 176.094 -0.427 0.000 1.015 151 V CA -0.738 61.284 62.300 -0.465 0.000 0.834 151 V CB 1.223 32.728 31.823 -0.530 0.000 1.001 151 V HN 0.860 nan 8.190 nan 0.000 0.428 152 D N 4.873 125.037 120.400 -0.392 0.000 2.697 152 D HA -0.206 4.433 4.640 -0.002 0.000 0.235 152 D C 1.044 177.253 176.300 -0.151 0.000 1.167 152 D CA 1.111 54.979 54.000 -0.220 0.000 0.656 152 D CB -0.682 40.038 40.800 -0.134 0.000 1.025 152 D HN 0.837 nan 8.370 nan 0.000 0.419 153 N N -2.840 115.777 118.700 -0.138 0.000 2.857 153 N HA -0.249 4.490 4.740 -0.002 0.000 0.242 153 N C 0.225 175.686 175.510 -0.081 0.000 0.983 153 N CA 1.438 54.433 53.050 -0.091 0.000 0.934 153 N CB -1.205 37.242 38.487 -0.068 0.000 1.115 153 N HN 0.617 nan 8.380 nan 0.000 0.593 154 A N 0.792 123.546 122.820 -0.109 0.000 2.396 154 A HA 0.432 4.751 4.320 -0.002 0.000 0.279 154 A C 0.512 178.061 177.584 -0.059 0.000 1.165 154 A CA -0.320 51.665 52.037 -0.087 0.000 0.824 154 A CB 0.253 19.181 19.000 -0.120 0.000 1.100 154 A HN 0.289 nan 8.150 nan 0.000 0.516 155 L N 3.151 124.357 121.223 -0.027 0.000 2.477 155 L HA 0.127 4.466 4.340 -0.002 0.000 0.272 155 L C 0.273 177.155 176.870 0.021 0.000 1.157 155 L CA 0.653 55.497 54.840 0.005 0.000 0.889 155 L CB 0.287 42.348 42.059 0.003 0.000 1.158 155 L HN 0.686 nan 8.230 nan 0.000 0.473 156 Q N 3.424 123.264 119.800 0.067 0.000 2.260 156 Q HA 0.586 4.925 4.340 -0.002 0.000 0.242 156 Q C -0.383 175.666 176.000 0.081 0.000 0.932 156 Q CA -0.173 55.673 55.803 0.071 0.000 0.891 156 Q CB 1.622 30.428 28.738 0.112 0.000 1.222 156 Q HN 0.815 nan 8.270 nan 0.000 0.453 157 S N -2.243 113.491 115.700 0.056 0.000 2.550 157 S HA 0.653 5.122 4.470 -0.002 0.000 0.270 157 S C 0.448 175.073 174.600 0.041 0.000 1.145 157 S CA -0.096 58.138 58.200 0.057 0.000 0.852 157 S CB 1.660 64.886 63.200 0.044 0.000 1.119 157 S HN 0.931 nan 8.310 nan 0.000 0.465 158 G N 1.965 110.791 108.800 0.043 0.000 2.212 158 G HA2 -0.316 3.643 3.960 -0.002 0.000 0.266 158 G HA3 -0.316 3.643 3.960 -0.002 0.000 0.266 158 G C 0.213 175.125 174.900 0.020 0.000 0.978 158 G CA 0.625 45.743 45.100 0.030 0.000 0.632 158 G HN 1.587 nan 8.290 nan 0.000 0.537 159 N N 0.093 118.799 118.700 0.011 0.000 2.282 159 N HA 0.384 5.123 4.740 -0.002 0.000 0.240 159 N C 0.167 175.644 175.510 -0.057 0.000 1.182 159 N CA 0.620 53.657 53.050 -0.022 0.000 0.874 159 N CB 0.303 38.769 38.487 -0.034 0.000 1.126 159 N HN 0.945 nan 8.380 nan 0.000 0.516 160 S N -1.048 114.649 115.700 -0.004 0.000 2.570 160 S HA 0.629 5.098 4.470 -0.002 0.000 0.286 160 S C -0.920 173.724 174.600 0.074 0.000 1.099 160 S CA -0.734 57.475 58.200 0.016 0.000 0.913 160 S CB 2.454 65.714 63.200 0.100 0.000 1.085 160 S HN 0.142 nan 8.310 nan 0.000 0.480 161 Q N 0.507 120.361 119.800 0.091 0.000 2.421 161 Q HA 0.581 4.920 4.340 -0.002 0.000 0.280 161 Q C -1.303 174.779 176.000 0.136 0.000 1.085 161 Q CA -0.786 55.075 55.803 0.096 0.000 0.807 161 Q CB 2.671 31.446 28.738 0.062 0.000 1.405 161 Q HN 0.903 nan 8.270 nan 0.000 0.419 162 E N -0.345 119.929 120.200 0.125 0.000 2.429 162 E HA 0.758 5.107 4.350 -0.002 0.000 0.276 162 E C -1.352 175.316 176.600 0.114 0.000 0.953 162 E CA -0.849 55.636 56.400 0.141 0.000 0.787 162 E CB 2.110 31.902 29.700 0.153 0.000 1.307 162 E HN 0.545 nan 8.360 nan 0.000 0.458 163 S N 0.079 115.853 115.700 0.122 0.000 2.607 163 S HA 0.699 5.168 4.470 -0.002 0.000 0.273 163 S C -1.143 173.535 174.600 0.131 0.000 1.148 163 S CA -0.737 57.528 58.200 0.109 0.000 0.833 163 S CB 1.628 64.881 63.200 0.089 0.000 1.130 163 S HN 0.443 nan 8.310 nan 0.000 0.470 164 V N 1.844 121.833 119.914 0.124 0.000 2.735 164 V HA 0.696 4.815 4.120 -0.002 0.000 0.310 164 V C 0.531 176.706 176.094 0.135 0.000 1.061 164 V CA -0.489 61.900 62.300 0.148 0.000 0.913 164 V CB 1.973 33.882 31.823 0.142 0.000 1.005 164 V HN 1.194 nan 8.190 nan 0.000 0.428 165 T N 0.344 114.980 114.554 0.138 0.000 2.849 165 T HA 0.437 4.786 4.350 -0.002 0.000 0.284 165 T C -0.063 174.731 174.700 0.156 0.000 1.004 165 T CA -0.703 61.461 62.100 0.106 0.000 1.021 165 T CB 0.939 69.840 68.868 0.055 0.000 1.013 165 T HN 0.569 nan 8.240 nan 0.000 0.527 166 E N 0.911 121.171 120.200 0.099 0.000 2.390 166 E HA 0.061 4.410 4.350 -0.002 0.000 0.261 166 E C 0.247 176.829 176.600 -0.030 0.000 1.076 166 E CA -0.216 56.246 56.400 0.104 0.000 0.905 166 E CB 0.493 30.229 29.700 0.060 0.000 0.984 166 E HN 0.734 nan 8.360 nan 0.000 0.427 167 Q N 1.510 121.228 119.800 -0.135 0.000 2.283 167 Q HA -0.106 4.233 4.340 -0.002 0.000 0.301 167 Q C -0.573 175.238 176.000 -0.315 0.000 1.063 167 Q CA 0.243 55.691 55.803 -0.592 0.000 0.952 167 Q CB 0.383 28.815 28.738 -0.510 0.000 1.166 167 Q HN 0.330 nan 8.270 nan 0.000 0.381 168 D N 1.247 121.445 120.400 -0.336 0.000 2.425 168 D HA -0.038 4.601 4.640 -0.002 0.000 0.247 168 D C 0.858 177.057 176.300 -0.169 0.000 1.147 168 D CA 0.525 54.407 54.000 -0.197 0.000 0.879 168 D CB 0.867 41.561 40.800 -0.176 0.000 1.179 168 D HN 0.583 nan 8.370 nan 0.000 0.456 169 S N 2.787 118.419 115.700 -0.113 0.000 2.481 169 S HA -0.094 4.374 4.470 -0.002 0.000 0.231 169 S C 1.307 175.845 174.600 -0.103 0.000 0.996 169 S CA 0.669 58.810 58.200 -0.098 0.000 0.942 169 S CB 0.060 63.225 63.200 -0.058 0.000 0.768 169 S HN 0.474 nan 8.310 nan 0.000 0.520 170 K N 1.039 121.379 120.400 -0.100 0.000 2.240 170 K HA 0.103 4.422 4.320 -0.002 0.000 0.202 170 K C 1.163 177.698 176.600 -0.107 0.000 1.053 170 K CA 1.003 57.236 56.287 -0.090 0.000 0.973 170 K CB 0.101 32.562 32.500 -0.065 0.000 0.924 170 K HN 0.517 nan 8.250 nan 0.000 0.477 171 D N -1.213 119.116 120.400 -0.120 0.000 2.398 171 D HA 0.085 4.724 4.640 -0.002 0.000 0.210 171 D C -0.186 176.010 176.300 -0.175 0.000 1.094 171 D CA -0.033 53.892 54.000 -0.124 0.000 0.839 171 D CB 0.610 41.358 40.800 -0.086 0.000 0.963 171 D HN -0.108 nan 8.370 nan 0.000 0.506 172 S N -0.893 114.674 115.700 -0.223 0.000 3.476 172 S HA -0.185 4.284 4.470 -0.002 0.000 0.309 172 S C 0.561 174.972 174.600 -0.314 0.000 1.222 172 S CA 1.088 59.108 58.200 -0.301 0.000 0.922 172 S CB -2.583 60.412 63.200 -0.342 0.000 1.023 172 S HN 0.857 nan 8.310 nan 0.000 0.591 173 T N -1.365 113.021 114.554 -0.280 0.000 2.923 173 T HA 0.766 5.115 4.350 -0.002 0.000 0.281 173 T C -0.309 174.070 174.700 -0.535 0.000 0.995 173 T CA -0.621 61.337 62.100 -0.237 0.000 0.985 173 T CB 1.074 69.873 68.868 -0.116 0.000 1.114 173 T HN 0.166 nan 8.240 nan 0.000 0.548 174 Y N -0.768 119.294 120.300 -0.397 0.000 2.587 174 Y HA 0.675 5.223 4.550 -0.002 0.000 0.337 174 Y C 0.463 175.869 175.900 -0.823 0.000 1.065 174 Y CA -0.868 56.885 58.100 -0.578 0.000 1.126 174 Y CB 2.582 40.630 38.460 -0.687 0.000 1.279 174 Y HN 0.777 nan 8.280 nan 0.000 0.489 175 S N 1.610 117.173 115.700 -0.227 0.000 2.569 175 S HA 0.722 5.191 4.470 -0.002 0.000 0.280 175 S C -1.767 172.971 174.600 0.230 0.000 1.111 175 S CA -0.798 57.414 58.200 0.020 0.000 0.887 175 S CB 2.010 65.258 63.200 0.080 0.000 1.095 175 S HN 0.577 nan 8.310 nan 0.000 0.476 176 L N 1.441 122.912 121.223 0.414 0.000 2.422 176 L HA 0.815 5.154 4.340 -0.002 0.000 0.264 176 L C -0.960 176.063 176.870 0.254 0.000 0.984 176 L CA -0.153 54.885 54.840 0.330 0.000 0.819 176 L CB 2.100 44.393 42.059 0.390 0.000 1.330 176 L HN 0.676 nan 8.230 nan 0.000 0.410 177 S N 2.387 118.213 115.700 0.210 0.000 2.502 177 S HA 0.663 5.132 4.470 -0.002 0.000 0.304 177 S C -1.108 173.624 174.600 0.221 0.000 1.097 177 S CA -0.378 57.953 58.200 0.217 0.000 1.045 177 S CB 1.662 64.972 63.200 0.183 0.000 1.019 177 S HN 0.684 nan 8.310 nan 0.000 0.481 178 S N 2.919 118.790 115.700 0.284 0.000 2.500 178 S HA 0.735 5.204 4.470 -0.002 0.000 0.301 178 S C -0.997 173.882 174.600 0.466 0.000 1.092 178 S CA -0.372 58.050 58.200 0.370 0.000 1.030 178 S CB 1.338 64.792 63.200 0.423 0.000 1.031 178 S HN 0.741 nan 8.310 nan 0.000 0.483 179 T N 4.731 119.464 114.554 0.299 0.000 2.809 179 T HA 0.426 4.775 4.350 -0.002 0.000 0.284 179 T C -0.921 173.715 174.700 -0.107 0.000 0.992 179 T CA -0.395 61.779 62.100 0.123 0.000 0.957 179 T CB 1.033 69.938 68.868 0.062 0.000 0.942 179 T HN 0.525 nan 8.240 nan 0.000 0.439 180 L N 4.081 125.001 121.223 -0.504 0.000 2.276 180 L HA 0.575 4.914 4.340 -0.002 0.000 0.286 180 L C -0.179 176.474 176.870 -0.361 0.000 1.061 180 L CA 0.317 54.736 54.840 -0.702 0.000 0.807 180 L CB 0.899 42.090 42.059 -1.447 0.000 1.177 180 L HN 0.576 nan 8.230 nan 0.000 0.429 181 T N 6.640 121.064 114.554 -0.217 0.000 2.779 181 T HA 0.704 5.053 4.350 -0.002 0.000 0.280 181 T C -0.489 174.160 174.700 -0.085 0.000 0.987 181 T CA -0.316 61.705 62.100 -0.133 0.000 0.966 181 T CB 0.830 69.648 68.868 -0.083 0.000 0.933 181 T HN 0.454 nan 8.240 nan 0.000 0.442 182 L N 1.890 123.077 121.223 -0.060 0.000 2.393 182 L HA 0.601 4.940 4.340 -0.002 0.000 0.260 182 L C 0.544 177.425 176.870 0.019 0.000 1.002 182 L CA -1.249 53.599 54.840 0.013 0.000 0.818 182 L CB 2.216 44.335 42.059 0.101 0.000 1.369 182 L HN 0.692 nan 8.230 nan 0.000 0.412 183 S N -0.120 115.610 115.700 0.049 0.000 2.579 183 S HA 0.092 4.561 4.470 -0.002 0.000 0.275 183 S C 0.879 175.533 174.600 0.089 0.000 1.345 183 S CA -0.308 57.921 58.200 0.048 0.000 1.031 183 S CB 1.124 64.353 63.200 0.050 0.000 0.892 183 S HN 0.794 nan 8.310 nan 0.000 0.529 184 K N 1.517 121.959 120.400 0.070 0.000 2.063 184 K HA -0.179 4.140 4.320 -0.002 0.000 0.208 184 K C 2.257 178.947 176.600 0.150 0.000 1.048 184 K CA 1.423 57.779 56.287 0.115 0.000 0.928 184 K CB -0.935 31.605 32.500 0.068 0.000 0.713 184 K HN 0.803 nan 8.250 nan 0.000 0.442 185 A N 1.910 124.788 122.820 0.096 0.000 1.859 185 A HA -0.247 4.072 4.320 -0.002 0.000 0.217 185 A C 1.780 179.419 177.584 0.092 0.000 1.198 185 A CA 2.265 54.347 52.037 0.075 0.000 0.629 185 A CB -0.814 18.216 19.000 0.049 0.000 0.830 185 A HN 0.422 nan 8.150 nan 0.000 0.446 186 D N -1.893 118.583 120.400 0.127 0.000 2.117 186 D HA -0.157 4.482 4.640 -0.002 0.000 0.197 186 D C 1.718 178.192 176.300 0.291 0.000 0.987 186 D CA 1.613 55.722 54.000 0.182 0.000 0.829 186 D CB -0.568 40.348 40.800 0.194 0.000 0.961 186 D HN 0.572 nan 8.370 nan 0.000 0.460 187 Y N 1.827 122.230 120.300 0.171 0.000 2.151 187 Y HA -0.225 4.324 4.550 -0.002 0.000 0.284 187 Y C 1.910 177.947 175.900 0.228 0.000 1.166 187 Y CA 1.771 59.998 58.100 0.211 0.000 1.163 187 Y CB -0.169 38.321 38.460 0.049 0.000 0.974 187 Y HN 0.013 nan 8.280 nan 0.000 0.511 188 E N -0.452 119.787 120.200 0.066 0.000 2.427 188 E HA -0.109 4.240 4.350 -0.002 0.000 0.196 188 E C 1.824 178.368 176.600 -0.095 0.000 1.028 188 E CA 0.361 56.729 56.400 -0.054 0.000 0.864 188 E CB 0.000 29.718 29.700 0.030 0.000 0.813 188 E HN 0.476 nan 8.360 nan 0.000 0.514 189 K N 0.066 120.386 120.400 -0.132 0.000 2.362 189 K HA -0.030 4.289 4.320 -0.002 0.000 0.200 189 K C 0.457 176.702 176.600 -0.591 0.000 1.046 189 K CA 0.689 56.750 56.287 -0.376 0.000 0.952 189 K CB 0.142 32.333 32.500 -0.515 0.000 0.753 189 K HN 0.177 nan 8.250 nan 0.000 0.466 190 H N -1.199 117.844 119.070 -0.045 0.000 2.894 190 H HA 0.194 4.749 4.556 -0.002 0.000 0.368 190 H C 0.403 175.673 175.328 -0.098 0.000 1.181 190 H CA -0.558 55.426 56.048 -0.107 0.000 1.146 190 H CB 2.190 31.828 29.762 -0.205 0.000 1.839 190 H HN -0.202 nan 8.280 nan 0.000 0.557 191 K N 0.524 120.913 120.400 -0.019 0.000 2.266 191 K HA 0.198 4.517 4.320 -0.002 0.000 0.209 191 K C -0.225 176.334 176.600 -0.070 0.000 1.065 191 K CA 0.361 56.638 56.287 -0.016 0.000 0.946 191 K CB 0.687 33.175 32.500 -0.021 0.000 1.069 191 K HN 0.195 nan 8.250 nan 0.000 0.472 192 V N 2.772 122.538 119.914 -0.247 0.000 2.370 192 V HA 0.270 4.389 4.120 -0.002 0.000 0.279 192 V C -1.201 174.575 176.094 -0.529 0.000 1.029 192 V CA -0.617 61.523 62.300 -0.267 0.000 0.870 192 V CB 0.658 32.379 31.823 -0.170 0.000 0.984 192 V HN 0.147 nan 8.190 nan 0.000 0.451 193 Y N 3.000 123.034 120.300 -0.444 0.000 2.335 193 Y HA 0.754 5.303 4.550 -0.002 0.000 0.338 193 Y C 0.346 176.106 175.900 -0.234 0.000 0.977 193 Y CA -0.423 57.440 58.100 -0.394 0.000 1.114 193 Y CB 2.046 40.069 38.460 -0.728 0.000 1.182 193 Y HN 0.730 nan 8.280 nan 0.000 0.463 194 A N 1.973 124.855 122.820 0.104 0.000 2.486 194 A HA 0.650 4.969 4.320 -0.002 0.000 0.300 194 A C -1.602 175.988 177.584 0.010 0.000 1.048 194 A CA -0.732 51.335 52.037 0.049 0.000 0.696 194 A CB 1.086 20.064 19.000 -0.038 0.000 1.278 194 A HN 0.833 nan 8.150 nan 0.000 0.405 195 c N 2.048 120.527 118.600 -0.202 0.000 2.301 195 c HA 0.700 5.269 4.570 -0.002 0.000 0.323 195 c C -0.229 173.657 174.090 -0.340 0.000 1.265 195 c CA -0.338 55.663 56.329 -0.546 0.000 1.503 195 c CB -0.066 41.969 42.510 -0.792 0.000 2.195 195 c HN 0.885 nan 8.230 nan 0.000 0.477 196 E N 4.524 124.540 120.200 -0.306 0.000 2.151 196 E HA 0.582 4.931 4.350 -0.002 0.000 0.275 196 E C -1.373 175.095 176.600 -0.219 0.000 0.936 196 E CA -0.285 55.990 56.400 -0.209 0.000 0.777 196 E CB 1.607 31.220 29.700 -0.145 0.000 1.108 196 E HN 0.639 nan 8.360 nan 0.000 0.401 197 V N 3.979 123.779 119.914 -0.191 0.000 2.448 197 V HA 0.310 4.429 4.120 -0.002 0.000 0.295 197 V C -0.224 175.787 176.094 -0.137 0.000 1.025 197 V CA -0.617 61.570 62.300 -0.188 0.000 0.859 197 V CB 1.966 33.659 31.823 -0.217 0.000 0.988 197 V HN 0.703 nan 8.190 nan 0.000 0.431 198 T N 4.952 119.434 114.554 -0.120 0.000 2.779 198 T HA 0.566 4.915 4.350 -0.002 0.000 0.280 198 T C -0.814 173.856 174.700 -0.050 0.000 0.987 198 T CA -0.287 61.765 62.100 -0.082 0.000 0.966 198 T CB 0.443 69.263 68.868 -0.080 0.000 0.933 198 T HN 0.773 nan 8.240 nan 0.000 0.442 199 H N 1.793 120.776 119.070 -0.145 0.000 3.079 199 H HA 0.192 4.747 4.556 -0.001 0.000 0.356 199 H C 0.483 175.760 175.328 -0.085 0.000 1.221 199 H CA -0.449 55.511 56.048 -0.148 0.000 1.185 199 H CB 1.914 31.545 29.762 -0.218 0.000 1.882 199 H HN 0.656 nan 8.280 nan 0.000 0.543 200 Q N 2.336 121.768 119.800 -0.613 0.000 2.197 200 Q HA -0.103 4.236 4.340 -0.002 0.000 0.207 200 Q C 1.431 177.387 176.000 -0.073 0.000 0.984 200 Q CA 1.990 57.601 55.803 -0.321 0.000 0.869 200 Q CB -0.168 28.345 28.738 -0.374 0.000 0.906 200 Q HN 0.820 nan 8.270 nan 0.000 0.426 201 G N -0.175 108.726 108.800 0.168 0.000 2.744 201 G HA2 0.063 4.022 3.960 -0.002 0.000 0.211 201 G HA3 0.063 4.022 3.960 -0.002 0.000 0.211 201 G C 0.287 175.266 174.900 0.132 0.000 1.143 201 G CA -0.115 45.124 45.100 0.232 0.000 0.788 201 G HN 0.163 nan 8.290 nan 0.000 0.534 202 L N 1.549 122.833 121.223 0.101 0.000 2.287 202 L HA 0.209 4.548 4.340 -0.002 0.000 0.287 202 L C 1.688 178.561 176.870 0.004 0.000 1.022 202 L CA -0.554 54.306 54.840 0.034 0.000 0.814 202 L CB 1.949 44.016 42.059 0.013 0.000 1.217 202 L HN 0.168 nan 8.230 nan 0.000 0.420 203 S N 0.762 116.461 115.700 -0.001 0.000 2.419 203 S HA -0.076 4.393 4.470 -0.002 0.000 0.235 203 S C 0.724 175.313 174.600 -0.019 0.000 1.019 203 S CA 0.679 58.873 58.200 -0.010 0.000 0.982 203 S CB -0.242 62.953 63.200 -0.007 0.000 0.789 203 S HN 0.720 nan 8.310 nan 0.000 0.490 204 S N -0.193 115.492 115.700 -0.025 0.000 2.570 204 S HA 0.668 5.137 4.470 -0.002 0.000 0.270 204 S C -3.537 171.038 174.600 -0.042 0.000 1.149 204 S CA -1.709 56.471 58.200 -0.033 0.000 0.837 204 S CB 0.856 64.037 63.200 -0.032 0.000 1.124 204 S HN 0.004 nan 8.310 nan 0.000 0.465 205 P HA 0.229 nan 4.420 nan 0.000 0.265 205 P C -0.965 176.290 177.300 -0.075 0.000 1.187 205 P CA -0.273 62.787 63.100 -0.067 0.000 0.766 205 P CB 0.329 31.986 31.700 -0.072 0.000 0.820 206 V N 3.726 123.583 119.914 -0.095 0.000 2.427 206 V HA 0.327 4.446 4.120 -0.002 0.000 0.286 206 V C 0.339 176.358 176.094 -0.126 0.000 1.034 206 V CA 0.013 62.249 62.300 -0.107 0.000 0.893 206 V CB 1.701 33.450 31.823 -0.123 0.000 0.982 206 V HN 0.524 nan 8.190 nan 0.000 0.452 207 T N 5.603 120.090 114.554 -0.111 0.000 2.807 207 T HA 0.488 4.837 4.350 -0.002 0.000 0.279 207 T C -0.512 174.125 174.700 -0.105 0.000 0.993 207 T CA -0.802 61.229 62.100 -0.115 0.000 0.970 207 T CB 1.101 69.915 68.868 -0.090 0.000 0.950 207 T HN 0.420 nan 8.240 nan 0.000 0.441 208 K N 2.297 122.630 120.400 -0.113 0.000 2.270 208 K HA 0.772 5.091 4.320 -0.002 0.000 0.255 208 K C -0.694 175.904 176.600 -0.005 0.000 0.936 208 K CA -0.713 55.533 56.287 -0.069 0.000 0.809 208 K CB 2.179 34.617 32.500 -0.104 0.000 1.131 208 K HN 0.577 nan 8.250 nan 0.000 0.427 209 S N 1.609 117.340 115.700 0.051 0.000 2.588 209 S HA 0.757 5.226 4.470 -0.002 0.000 0.275 209 S C -1.040 173.683 174.600 0.206 0.000 1.130 209 S CA -0.920 57.324 58.200 0.073 0.000 0.855 209 S CB 1.114 64.315 63.200 0.002 0.000 1.116 209 S HN 0.535 nan 8.310 nan 0.000 0.472 210 F N -0.638 119.402 119.950 0.149 0.000 2.626 210 F HA 0.685 5.211 4.527 -0.002 0.000 0.311 210 F C -1.171 174.738 175.800 0.183 0.000 1.088 210 F CA -1.104 56.984 58.000 0.147 0.000 0.949 210 F CB 0.961 40.052 39.000 0.153 0.000 1.322 210 F HN 0.474 nan 8.300 nan 0.000 0.461 211 N N 1.668 120.556 118.700 0.313 0.000 2.425 211 N HA 0.304 5.043 4.740 -0.002 0.000 0.268 211 N C -0.999 174.741 175.510 0.383 0.000 0.991 211 N CA -1.007 52.175 53.050 0.220 0.000 0.931 211 N CB 1.447 40.017 38.487 0.138 0.000 1.130 211 N HN 0.587 nan 8.380 nan 0.000 0.493 212 R N 1.843 122.552 120.500 0.349 0.000 2.570 212 R HA 0.111 4.450 4.340 -0.002 0.000 0.277 212 R C 0.887 177.292 176.300 0.176 0.000 1.039 212 R CA 1.225 57.510 56.100 0.309 0.000 1.065 212 R CB 0.009 30.338 30.300 0.047 0.000 0.964 212 R HN 0.890 nan 8.270 nan 0.000 0.428 213 G N 3.313 112.212 108.800 0.164 0.000 2.234 213 G HA2 -0.260 3.699 3.960 -0.002 0.000 0.235 213 G HA3 -0.260 3.699 3.960 -0.002 0.000 0.235 213 G C 0.435 175.396 174.900 0.101 0.000 0.997 213 G CA 0.324 45.487 45.100 0.106 0.000 0.623 213 G HN 0.699 nan 8.290 nan 0.000 0.514 214 E N -0.540 119.739 120.200 0.132 0.000 2.498 214 E HA 0.414 4.763 4.350 -0.002 0.000 0.203 214 E C 0.499 177.166 176.600 0.112 0.000 1.013 214 E CA 0.288 56.755 56.400 0.112 0.000 0.927 214 E CB 0.670 30.440 29.700 0.117 0.000 1.012 214 E HN 0.505 nan 8.360 nan 0.000 0.482 215 C N 0.000 119.375 119.300 0.125 0.000 2.653 215 C HA 0.000 4.459 4.460 -0.002 0.000 0.325 215 C CA 0.000 59.047 59.018 0.048 0.000 1.963 215 C CB 0.000 27.726 27.740 -0.023 0.000 2.134 215 C HN 0.000 nan 8.230 nan 0.000 0.568