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 2itd_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGcLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTc DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.999 176.000 -0.002 0.000 1.003 1 Q CA 0.000 55.798 55.803 -0.008 0.000 1.022 1 Q CB 0.000 28.726 28.738 -0.020 0.000 1.108 2 V N 3.283 123.199 119.914 0.002 0.000 2.539 2 V HA -0.167 3.953 4.120 0.000 0.000 0.294 2 V C 1.687 177.781 176.094 -0.000 0.000 0.994 2 V CA 1.217 63.523 62.300 0.010 0.000 1.169 2 V CB -0.321 31.507 31.823 0.009 0.000 0.898 2 V HN 0.657 nan 8.190 nan 0.000 0.471 3 Q N 3.696 123.502 119.800 0.009 0.000 2.187 3 Q HA 0.027 4.367 4.340 0.000 0.000 0.199 3 Q C -0.202 175.785 176.000 -0.021 0.000 0.957 3 Q CA 0.735 56.535 55.803 -0.005 0.000 0.857 3 Q CB 0.225 28.973 28.738 0.016 0.000 0.929 3 Q HN 0.481 nan 8.270 nan 0.000 0.453 4 L N 1.366 122.582 121.223 -0.012 0.000 2.356 4 L HA 0.299 4.639 4.340 0.000 0.000 0.277 4 L C -0.791 176.069 176.870 -0.017 0.000 0.996 4 L CA -0.087 54.730 54.840 -0.038 0.000 0.822 4 L CB 2.029 44.054 42.059 -0.058 0.000 1.256 4 L HN -0.014 nan 8.230 nan 0.000 0.413 5 Q N 3.805 123.589 119.800 -0.027 0.000 2.357 5 Q HA 0.526 4.866 4.340 0.000 0.000 0.266 5 Q C -1.045 174.956 176.000 0.002 0.000 1.021 5 Q CA -0.455 55.344 55.803 -0.007 0.000 0.784 5 Q CB 2.176 30.908 28.738 -0.010 0.000 1.243 5 Q HN 0.539 nan 8.270 nan 0.000 0.465 6 Q N 2.111 121.923 119.800 0.020 0.000 2.348 6 Q HA 0.515 4.855 4.340 0.000 0.000 0.271 6 Q C -2.394 173.628 176.000 0.036 0.000 1.067 6 Q CA -2.256 53.575 55.803 0.045 0.000 0.839 6 Q CB 1.394 30.172 28.738 0.066 0.000 1.354 6 Q HN 0.330 nan 8.270 nan 0.000 0.447 7 P HA 0.021 nan 4.420 nan 0.000 0.271 7 P C 0.519 177.818 177.300 -0.002 0.000 1.220 7 P CA 0.092 63.204 63.100 0.020 0.000 0.768 7 P CB 0.730 32.449 31.700 0.031 0.000 0.848 8 G N 2.345 111.127 108.800 -0.031 0.000 2.450 8 G HA2 0.089 4.050 3.960 0.000 0.000 0.220 8 G HA3 0.089 4.050 3.960 0.000 0.000 0.220 8 G C 0.400 175.254 174.900 -0.076 0.000 1.130 8 G CA 0.955 46.020 45.100 -0.059 0.000 0.760 8 G HN 0.793 nan 8.290 nan 0.000 0.557 9 A N -1.347 121.429 122.820 -0.074 0.000 2.612 9 A HA 0.716 5.036 4.320 0.000 0.000 0.293 9 A C -1.622 175.930 177.584 -0.053 0.000 1.075 9 A CA -0.636 51.352 52.037 -0.082 0.000 0.680 9 A CB 1.567 20.477 19.000 -0.151 0.000 1.279 9 A HN -0.014 nan 8.150 nan 0.000 0.411 10 E N 0.628 120.804 120.200 -0.041 0.000 2.294 10 E HA 0.356 4.706 4.350 0.000 0.000 0.272 10 E C -1.873 174.715 176.600 -0.019 0.000 0.896 10 E CA -0.527 55.859 56.400 -0.024 0.000 0.802 10 E CB 2.005 31.697 29.700 -0.013 0.000 1.267 10 E HN 0.561 nan 8.360 nan 0.000 0.406 11 L N 3.120 124.337 121.223 -0.009 0.000 2.312 11 L HA 0.544 4.884 4.340 0.000 0.000 0.281 11 L C -0.998 175.890 176.870 0.029 0.000 1.070 11 L CA -0.470 54.378 54.840 0.014 0.000 0.805 11 L CB 1.406 43.493 42.059 0.046 0.000 1.174 11 L HN 0.289 nan 8.230 nan 0.000 0.434 12 V N 4.207 124.147 119.914 0.043 0.000 2.971 12 V HA 0.482 4.602 4.120 0.000 0.000 0.309 12 V C -0.515 175.612 176.094 0.054 0.000 1.130 12 V CA -1.086 61.235 62.300 0.034 0.000 0.964 12 V CB 2.201 34.032 31.823 0.014 0.000 1.029 12 V HN 0.678 nan 8.190 nan 0.000 0.427 13 K N 4.158 124.583 120.400 0.041 0.000 2.130 13 K HA 0.464 4.784 4.320 0.000 0.000 0.268 13 K C -2.578 174.040 176.600 0.031 0.000 0.983 13 K CA -1.732 54.581 56.287 0.044 0.000 0.893 13 K CB 1.319 33.839 32.500 0.034 0.000 1.066 13 K HN 0.417 nan 8.250 nan 0.000 0.450 14 P HA -0.137 nan 4.420 nan 0.000 0.262 14 P C 0.579 177.887 177.300 0.014 0.000 1.182 14 P CA 0.970 64.085 63.100 0.026 0.000 0.761 14 P CB 0.664 32.380 31.700 0.028 0.000 0.795 15 G N 1.788 110.592 108.800 0.007 0.000 2.284 15 G HA2 -0.220 3.740 3.960 0.000 0.000 0.230 15 G HA3 -0.220 3.740 3.960 0.000 0.000 0.230 15 G C 0.489 175.383 174.900 -0.009 0.000 1.021 15 G CA 0.235 45.334 45.100 -0.002 0.000 0.619 15 G HN 0.872 nan 8.290 nan 0.000 0.510 16 A N -0.023 122.794 122.820 -0.006 0.000 2.292 16 A HA 0.797 5.117 4.320 0.000 0.000 0.265 16 A C 0.846 178.413 177.584 -0.028 0.000 1.133 16 A CA 1.263 53.291 52.037 -0.014 0.000 0.807 16 A CB 0.455 19.451 19.000 -0.006 0.000 1.102 16 A HN 2.156 nan 8.150 nan 0.000 0.502 17 S N -1.371 114.305 115.700 -0.039 0.000 2.572 17 S HA 0.549 5.019 4.470 0.000 0.000 0.274 17 S C -0.898 173.662 174.600 -0.067 0.000 1.150 17 S CA -0.337 57.828 58.200 -0.060 0.000 0.944 17 S CB 0.925 64.085 63.200 -0.067 0.000 1.071 17 S HN 1.752 nan 8.310 nan 0.000 0.479 18 V N 2.297 122.159 119.914 -0.086 0.000 2.994 18 V HA 0.772 4.892 4.120 0.000 0.000 0.318 18 V C -0.851 175.172 176.094 -0.118 0.000 1.085 18 V CA -0.916 61.332 62.300 -0.087 0.000 0.998 18 V CB 1.974 33.749 31.823 -0.080 0.000 1.063 18 V HN 1.071 nan 8.190 nan 0.000 0.447 19 K N 4.794 125.136 120.400 -0.097 0.000 2.572 19 K HA 0.515 4.835 4.320 0.000 0.000 0.244 19 K C -1.153 175.421 176.600 -0.043 0.000 0.965 19 K CA -0.550 55.678 56.287 -0.098 0.000 0.943 19 K CB 0.903 33.347 32.500 -0.093 0.000 1.154 19 K HN 0.702 nan 8.250 nan 0.000 0.447 20 L N 2.249 123.409 121.223 -0.105 0.000 2.453 20 L HA 0.384 4.724 4.340 0.000 0.000 0.261 20 L C 0.476 177.422 176.870 0.127 0.000 1.179 20 L CA -0.485 54.344 54.840 -0.018 0.000 0.813 20 L CB 1.272 43.275 42.059 -0.093 0.000 1.110 20 L HN 0.675 nan 8.230 nan 0.000 0.466 21 S N -0.204 115.635 115.700 0.230 0.000 2.671 21 S HA 0.669 5.139 4.470 0.000 0.000 0.299 21 S C -0.913 173.812 174.600 0.208 0.000 1.116 21 S CA -0.854 57.468 58.200 0.204 0.000 0.912 21 S CB 2.056 65.394 63.200 0.230 0.000 1.130 21 S HN 0.767 nan 8.310 nan 0.000 0.501 22 c N 1.657 120.264 118.600 0.013 0.000 2.887 22 c HA 0.560 5.130 4.570 0.000 0.000 0.379 22 c C -1.284 172.719 174.090 -0.145 0.000 1.064 22 c CA -0.477 55.824 56.329 -0.047 0.000 1.282 22 c CB -0.438 41.987 42.510 -0.143 0.000 1.749 22 c HN 0.994 nan 8.230 nan 0.000 0.489 23 K N 4.086 124.425 120.400 -0.102 0.000 2.234 23 K HA 0.705 5.025 4.320 0.000 0.000 0.277 23 K C 0.226 176.776 176.600 -0.084 0.000 1.038 23 K CA 0.050 56.278 56.287 -0.099 0.000 0.888 23 K CB 1.705 34.172 32.500 -0.056 0.000 1.091 23 K HN 0.800 nan 8.250 nan 0.000 0.467 24 A N 2.204 124.969 122.820 -0.092 0.000 2.269 24 A HA 0.735 5.055 4.320 0.000 0.000 0.319 24 A C -0.396 177.145 177.584 -0.071 0.000 1.110 24 A CA -0.375 51.614 52.037 -0.080 0.000 0.847 24 A CB 1.011 19.958 19.000 -0.088 0.000 1.161 24 A HN 0.660 nan 8.150 nan 0.000 0.497 25 S N -1.630 114.029 115.700 -0.069 0.000 2.903 25 S HA 0.873 5.343 4.470 0.000 0.000 0.314 25 S C 0.370 174.911 174.600 -0.099 0.000 1.177 25 S CA 0.095 58.247 58.200 -0.081 0.000 0.859 25 S CB 0.953 64.113 63.200 -0.068 0.000 1.265 25 S HN 2.557 nan 8.310 nan 0.000 0.584 26 G N 0.143 108.857 108.800 -0.143 0.000 2.598 26 G HA2 -0.214 3.746 3.960 0.000 0.000 0.244 26 G HA3 -0.214 3.746 3.960 0.000 0.000 0.244 26 G C -0.964 173.775 174.900 -0.269 0.000 1.302 26 G CA -0.279 44.697 45.100 -0.208 0.000 0.903 26 G HN 0.627 nan 8.290 nan 0.000 0.575 27 Y N 1.194 121.387 120.300 -0.178 0.000 2.411 27 Y HA 0.452 5.002 4.550 0.000 0.000 0.333 27 Y C 1.312 176.920 175.900 -0.486 0.000 1.186 27 Y CA 0.855 58.723 58.100 -0.388 0.000 1.381 27 Y CB 1.286 39.433 38.460 -0.521 0.000 1.273 27 Y HN 0.697 nan 8.280 nan 0.000 0.546 28 T N 1.121 115.438 114.554 -0.395 0.000 3.064 28 T HA 0.494 4.844 4.350 0.000 0.000 0.367 28 T C -0.830 173.688 174.700 -0.304 0.000 1.202 28 T CA -0.860 61.063 62.100 -0.295 0.000 1.133 28 T CB -0.554 68.224 68.868 -0.149 0.000 1.074 28 T HN 0.188 nan 8.240 nan 0.000 0.519 29 F N 1.053 121.030 119.950 0.045 0.000 2.371 29 F HA 0.463 4.990 4.527 0.000 0.000 0.329 29 F C 2.165 177.961 175.800 -0.006 0.000 1.107 29 F CA -1.062 56.951 58.000 0.021 0.000 1.137 29 F CB 0.993 40.002 39.000 0.015 0.000 1.214 29 F HN 0.478 nan 8.300 nan 0.000 0.536 30 T N -0.479 114.189 114.554 0.190 0.000 3.007 30 T HA -0.128 4.222 4.350 0.000 0.000 0.270 30 T C 1.601 176.324 174.700 0.039 0.000 1.107 30 T CA 1.582 63.727 62.100 0.076 0.000 1.118 30 T CB -0.430 68.478 68.868 0.068 0.000 0.889 30 T HN 0.584 nan 8.240 nan 0.000 0.506 31 S N 0.231 115.993 115.700 0.104 0.000 2.634 31 S HA 0.174 4.645 4.470 0.000 0.000 0.221 31 S C -0.081 174.592 174.600 0.122 0.000 0.952 31 S CA -0.660 57.598 58.200 0.098 0.000 0.930 31 S CB -0.110 63.151 63.200 0.102 0.000 0.780 31 S HN 0.319 nan 8.310 nan 0.000 0.498 32 D N 1.600 122.033 120.400 0.055 0.000 2.304 32 D HA 0.357 4.997 4.640 0.000 0.000 0.250 32 D C -1.011 175.218 176.300 -0.118 0.000 1.107 32 D CA 0.066 54.106 54.000 0.066 0.000 0.885 32 D CB 0.512 41.341 40.800 0.047 0.000 1.192 32 D HN 0.418 nan 8.370 nan 0.000 0.436 33 W N 1.930 123.238 121.300 0.013 0.000 2.656 33 W HA 0.409 5.070 4.660 0.000 0.000 0.327 33 W C -0.357 176.093 176.519 -0.116 0.000 1.041 33 W CA -0.702 56.605 57.345 -0.062 0.000 1.229 33 W CB 1.129 30.557 29.460 -0.053 0.000 1.397 33 W HN 0.061 nan 8.180 nan 0.000 0.479 34 I N 4.432 124.978 120.570 -0.040 0.000 2.359 34 I HA 0.252 4.422 4.170 0.000 0.000 0.294 34 I C 0.239 176.208 176.117 -0.246 0.000 0.987 34 I CA -0.813 60.403 61.300 -0.139 0.000 1.225 34 I CB 0.790 38.703 38.000 -0.144 0.000 1.366 34 I HN 0.436 nan 8.210 nan 0.000 0.466 35 H N 4.268 123.152 119.070 -0.309 0.000 2.616 35 H HA 0.359 4.915 4.556 0.000 0.000 0.353 35 H C -1.398 173.588 175.328 -0.570 0.000 1.170 35 H CA -0.397 55.473 56.048 -0.297 0.000 1.212 35 H CB 2.116 31.617 29.762 -0.435 0.000 1.653 35 H HN 0.479 nan 8.280 nan 0.000 0.537 36 W N 1.150 122.366 121.300 -0.140 0.000 2.683 36 W HA 0.450 5.110 4.660 0.000 0.000 0.329 36 W C -0.934 175.562 176.519 -0.039 0.000 1.037 36 W CA -0.491 56.812 57.345 -0.070 0.000 1.232 36 W CB 1.571 30.993 29.460 -0.063 0.000 1.390 36 W HN 0.138 nan 8.180 nan 0.000 0.465 37 V N 3.413 123.518 119.914 0.318 0.000 2.540 37 V HA 0.433 4.553 4.120 0.000 0.000 0.302 37 V C -0.281 176.051 176.094 0.396 0.000 1.035 37 V CA -1.535 60.985 62.300 0.367 0.000 0.873 37 V CB 1.663 33.774 31.823 0.479 0.000 0.992 37 V HN 0.416 nan 8.190 nan 0.000 0.428 38 K N 3.898 124.458 120.400 0.268 0.000 2.185 38 K HA 0.590 4.910 4.320 0.000 0.000 0.269 38 K C -0.695 175.928 176.600 0.038 0.000 0.987 38 K CA -0.516 55.782 56.287 0.017 0.000 0.865 38 K CB 1.378 33.889 32.500 0.019 0.000 1.090 38 K HN 0.776 nan 8.250 nan 0.000 0.450 39 Q N 4.836 124.597 119.800 -0.064 0.000 2.397 39 Q HA 0.243 4.583 4.340 0.000 0.000 0.260 39 Q C -1.170 174.788 176.000 -0.070 0.000 1.002 39 Q CA -0.707 55.114 55.803 0.029 0.000 0.716 39 Q CB 1.080 29.918 28.738 0.166 0.000 1.258 39 Q HN 0.579 nan 8.270 nan 0.000 0.477 40 R N 3.556 124.025 120.500 -0.051 0.000 2.594 40 R HA 0.280 4.620 4.340 0.000 0.000 0.272 40 R C -2.119 174.085 176.300 -0.159 0.000 1.074 40 R CA -1.535 54.482 56.100 -0.137 0.000 1.105 40 R CB 0.185 30.378 30.300 -0.178 0.000 1.008 40 R HN 0.501 nan 8.270 nan 0.000 0.472 41 P HA -0.117 nan 4.420 nan 0.000 0.262 41 P C 0.437 177.648 177.300 -0.149 0.000 1.182 41 P CA 0.807 63.834 63.100 -0.123 0.000 0.761 41 P CB 0.554 32.197 31.700 -0.095 0.000 0.795 42 G N 1.461 110.253 108.800 -0.013 0.000 2.168 42 G HA2 -0.224 3.736 3.960 0.000 0.000 0.263 42 G HA3 -0.224 3.736 3.960 0.000 0.000 0.263 42 G C 0.153 175.228 174.900 0.292 0.000 0.977 42 G CA 0.263 45.418 45.100 0.092 0.000 0.659 42 G HN 0.777 nan 8.290 nan 0.000 0.533 43 H N -0.861 118.222 119.070 0.023 0.000 2.960 43 H HA 0.606 5.162 4.556 0.000 0.000 0.302 43 H C 1.093 176.442 175.328 0.034 0.000 1.515 43 H CA -0.916 55.150 56.048 0.029 0.000 1.431 43 H CB 1.342 31.124 29.762 0.032 0.000 1.890 43 H HN 0.291 nan 8.280 nan 0.000 0.762 44 G N -0.074 108.832 108.800 0.176 0.000 2.583 44 G HA2 0.435 4.395 3.960 0.000 0.000 0.280 44 G HA3 0.435 4.395 3.960 0.000 0.000 0.280 44 G C -0.721 174.263 174.900 0.139 0.000 1.376 44 G CA -0.770 44.399 45.100 0.115 0.000 1.043 44 G HN 0.319 nan 8.290 nan 0.000 0.538 45 L N 0.131 121.438 121.223 0.139 0.000 2.305 45 L HA 0.439 4.779 4.340 0.000 0.000 0.281 45 L C 0.114 177.125 176.870 0.235 0.000 1.085 45 L CA -0.210 54.751 54.840 0.202 0.000 0.813 45 L CB 1.347 43.539 42.059 0.223 0.000 1.157 45 L HN 0.530 nan 8.230 nan 0.000 0.436 46 E N 2.793 123.153 120.200 0.265 0.000 2.216 46 E HA 0.132 4.483 4.350 0.000 0.000 0.260 46 E C -1.455 175.362 176.600 0.362 0.000 0.880 46 E CA -0.798 55.771 56.400 0.281 0.000 0.765 46 E CB 1.202 31.031 29.700 0.214 0.000 1.174 46 E HN 0.489 nan 8.360 nan 0.000 0.417 47 W N 6.631 128.064 121.300 0.223 0.000 2.308 47 W HA 0.174 4.834 4.660 0.000 0.000 0.324 47 W C -0.090 176.576 176.519 0.246 0.000 1.387 47 W CA 0.087 57.580 57.345 0.247 0.000 1.250 47 W CB 0.461 30.061 29.460 0.234 0.000 1.257 47 W HN 0.659 nan 8.180 nan 0.000 0.554 48 I N 4.578 124.937 120.570 -0.351 0.000 2.729 48 I HA 0.388 4.558 4.170 0.000 0.000 0.256 48 I C 1.448 177.091 176.117 -0.789 0.000 1.115 48 I CA 0.738 61.856 61.300 -0.303 0.000 1.446 48 I CB -0.452 37.533 38.000 -0.024 0.000 1.176 48 I HN 0.544 nan 8.210 nan 0.000 0.446 49 G N 0.548 108.559 108.800 -1.315 0.000 2.430 49 G HA2 0.480 4.440 3.960 0.000 0.000 0.300 49 G HA3 0.480 4.440 3.960 0.000 0.000 0.300 49 G C -1.889 172.641 174.900 -0.615 0.000 1.330 49 G CA -0.478 43.888 45.100 -1.224 0.000 0.813 49 G HN 0.204 nan 8.290 nan 0.000 0.487 50 E N -1.552 118.527 120.200 -0.201 0.000 2.449 50 E HA 0.788 5.138 4.350 0.000 0.000 0.278 50 E C -1.743 174.897 176.600 0.066 0.000 0.992 50 E CA -1.038 55.364 56.400 0.004 0.000 0.807 50 E CB 2.802 32.590 29.700 0.146 0.000 1.350 50 E HN 0.810 nan 8.360 nan 0.000 0.462 51 I N 1.060 121.700 120.570 0.117 0.000 2.775 51 I HA 0.414 4.585 4.170 0.000 0.000 0.295 51 I C -1.810 174.139 176.117 -0.279 0.000 1.287 51 I CA -1.136 60.166 61.300 0.004 0.000 1.029 51 I CB 2.155 40.153 38.000 -0.004 0.000 1.282 51 I HN 0.754 nan 8.210 nan 0.000 0.426 52 I N 9.105 129.291 120.570 -0.641 0.000 2.337 52 I HA 0.473 4.643 4.170 0.000 0.000 0.285 52 I C -2.080 173.795 176.117 -0.403 0.000 1.041 52 I CA -2.090 58.619 61.300 -0.985 0.000 1.199 52 I CB 1.541 38.646 38.000 -1.492 0.000 1.370 52 I HN 0.421 nan 8.210 nan 0.000 0.470 53 P HA -0.186 nan 4.420 nan 0.000 0.215 53 P C 1.624 178.860 177.300 -0.105 0.000 1.157 53 P CA 1.728 64.743 63.100 -0.143 0.000 0.868 53 P CB 0.079 31.709 31.700 -0.116 0.000 0.788 54 S N -2.713 112.921 115.700 -0.110 0.000 2.465 54 S HA -0.213 4.258 4.470 0.000 0.000 0.241 54 S C 1.821 176.425 174.600 0.006 0.000 1.000 54 S CA 1.113 59.285 58.200 -0.046 0.000 0.964 54 S CB -1.210 61.972 63.200 -0.029 0.000 0.763 54 S HN 0.217 nan 8.310 nan 0.000 0.512 55 Y N 0.612 120.822 120.300 -0.151 0.000 2.512 55 Y HA 0.437 4.987 4.550 0.000 0.000 0.268 55 Y C 1.651 177.498 175.900 -0.089 0.000 1.102 55 Y CA 0.411 58.447 58.100 -0.107 0.000 1.261 55 Y CB 0.653 39.045 38.460 -0.114 0.000 1.250 55 Y HN 0.340 nan 8.280 nan 0.000 0.506 56 G N 1.514 110.315 108.800 0.002 0.000 2.175 56 G HA2 -0.313 3.647 3.960 0.000 0.000 0.244 56 G HA3 -0.313 3.647 3.960 0.000 0.000 0.244 56 G C 0.359 175.299 174.900 0.066 0.000 0.982 56 G CA 0.170 45.260 45.100 -0.016 0.000 0.641 56 G HN 0.414 nan 8.290 nan 0.000 0.527 57 R N 0.613 121.216 120.500 0.172 0.000 2.410 57 R HA 0.700 5.040 4.340 0.000 0.000 0.288 57 R C 0.164 176.529 176.300 0.108 0.000 1.051 57 R CA 0.408 56.619 56.100 0.184 0.000 1.021 57 R CB 0.720 31.177 30.300 0.263 0.000 1.032 57 R HN 0.753 nan 8.270 nan 0.000 0.481 58 A N 3.870 126.756 122.820 0.110 0.000 2.435 58 A HA 0.536 4.856 4.320 0.000 0.000 0.304 58 A C -1.460 176.074 177.584 -0.083 0.000 1.064 58 A CA -1.013 51.019 52.037 -0.009 0.000 0.727 58 A CB 1.550 20.483 19.000 -0.112 0.000 1.284 58 A HN 0.825 nan 8.150 nan 0.000 0.415 59 N N 0.163 118.745 118.700 -0.196 0.000 2.240 59 N HA 0.644 5.384 4.740 0.000 0.000 0.302 59 N C -1.753 173.532 175.510 -0.376 0.000 1.106 59 N CA -0.052 52.949 53.050 -0.083 0.000 0.778 59 N CB 1.607 40.203 38.487 0.180 0.000 1.431 59 N HN 0.577 nan 8.380 nan 0.000 0.479 60 Y N -0.538 119.874 120.300 0.186 0.000 2.570 60 Y HA 0.300 4.850 4.550 0.000 0.000 0.345 60 Y C 0.590 176.631 175.900 0.235 0.000 1.014 60 Y CA -1.159 56.986 58.100 0.075 0.000 1.063 60 Y CB 0.996 39.469 38.460 0.021 0.000 1.272 60 Y HN 0.404 nan 8.280 nan 0.000 0.477 61 N N 1.869 120.770 118.700 0.334 0.000 2.427 61 N HA -0.026 4.714 4.740 0.000 0.000 0.269 61 N C 0.351 176.036 175.510 0.292 0.000 1.235 61 N CA 0.509 53.829 53.050 0.449 0.000 0.934 61 N CB 0.503 39.224 38.487 0.389 0.000 1.121 61 N HN 0.791 nan 8.380 nan 0.000 0.480 62 E N 2.701 123.057 120.200 0.260 0.000 2.274 62 E HA -0.140 4.210 4.350 0.000 0.000 0.194 62 E C 0.912 177.594 176.600 0.138 0.000 0.996 62 E CA 0.659 57.164 56.400 0.175 0.000 0.840 62 E CB 0.215 30.003 29.700 0.147 0.000 0.772 62 E HN 0.540 nan 8.360 nan 0.000 0.491 63 K N 0.898 121.389 120.400 0.151 0.000 2.442 63 K HA -0.024 4.296 4.320 0.000 0.000 0.198 63 K C 0.986 177.652 176.600 0.111 0.000 1.042 63 K CA 0.468 56.827 56.287 0.121 0.000 0.958 63 K CB 0.062 32.639 32.500 0.127 0.000 0.766 63 K HN 0.192 nan 8.250 nan 0.000 0.474 64 I N -3.614 117.029 120.570 0.122 0.000 3.264 64 I HA 0.316 4.486 4.170 0.000 0.000 0.309 64 I C -0.607 175.557 176.117 0.079 0.000 1.099 64 I CA -1.376 59.985 61.300 0.102 0.000 0.989 64 I CB 1.169 39.240 38.000 0.119 0.000 1.250 64 I HN -0.284 nan 8.210 nan 0.000 0.478 65 Q N 1.901 121.739 119.800 0.062 0.000 2.395 65 Q HA 0.085 4.425 4.340 0.000 0.000 0.271 65 Q C -0.638 175.372 176.000 0.017 0.000 1.026 65 Q CA 0.320 56.144 55.803 0.035 0.000 0.900 65 Q CB 0.887 29.645 28.738 0.032 0.000 1.266 65 Q HN 0.479 nan 8.270 nan 0.000 0.430 66 K N 3.022 123.408 120.400 -0.023 0.000 2.265 66 K HA 0.064 4.384 4.320 0.000 0.000 0.242 66 K C 0.291 176.826 176.600 -0.107 0.000 1.137 66 K CA -0.167 56.069 56.287 -0.085 0.000 1.082 66 K CB 0.227 32.638 32.500 -0.148 0.000 1.731 66 K HN 0.183 nan 8.250 nan 0.000 0.392 67 K N 0.493 120.849 120.400 -0.074 0.000 2.426 67 K HA 0.107 4.428 4.320 0.000 0.000 0.193 67 K C 0.368 176.887 176.600 -0.135 0.000 1.028 67 K CA 0.106 56.342 56.287 -0.085 0.000 1.047 67 K CB 0.609 33.082 32.500 -0.044 0.000 0.821 67 K HN 0.420 nan 8.250 nan 0.000 0.513 68 A N 0.720 123.447 122.820 -0.154 0.000 2.330 68 A HA 0.669 4.989 4.320 0.000 0.000 0.329 68 A C -0.634 176.822 177.584 -0.214 0.000 1.135 68 A CA -0.338 51.597 52.037 -0.171 0.000 0.817 68 A CB 1.152 20.085 19.000 -0.111 0.000 1.269 68 A HN 0.033 nan 8.150 nan 0.000 0.469 69 T N 2.063 116.542 114.554 -0.125 0.000 3.031 69 T HA 0.464 4.814 4.350 0.000 0.000 0.305 69 T C -0.743 173.985 174.700 0.048 0.000 0.985 69 T CA -0.193 61.876 62.100 -0.053 0.000 1.008 69 T CB 0.419 69.229 68.868 -0.097 0.000 1.005 69 T HN 0.482 nan 8.240 nan 0.000 0.444 70 L N 3.758 125.120 121.223 0.232 0.000 2.325 70 L HA 0.793 5.133 4.340 0.000 0.000 0.279 70 L C 0.480 177.411 176.870 0.101 0.000 1.054 70 L CA -0.725 54.169 54.840 0.090 0.000 0.804 70 L CB 1.471 43.555 42.059 0.043 0.000 1.200 70 L HN 0.718 nan 8.230 nan 0.000 0.436 71 T N -0.483 114.134 114.554 0.105 0.000 2.868 71 T HA 0.840 5.190 4.350 0.000 0.000 0.306 71 T C -0.816 173.997 174.700 0.189 0.000 1.224 71 T CA -0.853 61.325 62.100 0.130 0.000 1.012 71 T CB 2.279 71.220 68.868 0.121 0.000 1.221 71 T HN 0.735 nan 8.240 nan 0.000 0.499 72 A N 0.516 123.428 122.820 0.153 0.000 2.515 72 A HA 0.802 5.122 4.320 0.000 0.000 0.296 72 A C -1.712 175.962 177.584 0.150 0.000 1.094 72 A CA -0.779 51.335 52.037 0.128 0.000 0.718 72 A CB 1.930 20.944 19.000 0.024 0.000 1.307 72 A HN 0.875 nan 8.150 nan 0.000 0.408 73 D N 0.436 120.929 120.400 0.155 0.000 2.420 73 D HA 0.381 5.021 4.640 0.000 0.000 0.255 73 D C 0.765 177.098 176.300 0.055 0.000 1.185 73 D CA -0.339 53.747 54.000 0.144 0.000 0.904 73 D CB 0.881 41.851 40.800 0.282 0.000 1.102 73 D HN 0.454 nan 8.370 nan 0.000 0.534 74 K N 0.878 121.290 120.400 0.020 0.000 2.113 74 K HA -0.168 4.153 4.320 0.000 0.000 0.208 74 K C 1.785 178.383 176.600 -0.003 0.000 1.047 74 K CA 0.963 57.247 56.287 -0.006 0.000 0.928 74 K CB -0.014 32.476 32.500 -0.016 0.000 0.716 74 K HN 0.272 nan 8.250 nan 0.000 0.446 75 S N 1.033 116.739 115.700 0.011 0.000 2.368 75 S HA -0.113 4.357 4.470 0.000 0.000 0.225 75 S C 1.825 176.432 174.600 0.011 0.000 1.030 75 S CA 1.760 59.966 58.200 0.009 0.000 0.999 75 S CB -0.103 63.105 63.200 0.014 0.000 0.844 75 S HN 0.401 nan 8.310 nan 0.000 0.459 76 S N -0.329 115.389 115.700 0.029 0.000 2.556 76 S HA 0.354 4.825 4.470 0.000 0.000 0.216 76 S C 0.623 175.220 174.600 -0.005 0.000 0.970 76 S CA 0.471 58.688 58.200 0.027 0.000 0.912 76 S CB 0.068 63.313 63.200 0.074 0.000 0.790 76 S HN 0.380 nan 8.310 nan 0.000 0.504 77 S N 1.197 116.884 115.700 -0.022 0.000 3.581 77 S HA -0.127 4.343 4.470 0.000 0.000 0.354 77 S C -0.085 174.455 174.600 -0.100 0.000 1.059 77 S CA 1.004 59.169 58.200 -0.057 0.000 1.060 77 S CB -1.877 61.287 63.200 -0.061 0.000 0.908 77 S HN 0.805 nan 8.310 nan 0.000 0.475 78 T N 1.541 116.017 114.554 -0.130 0.000 2.807 78 T HA 0.705 5.055 4.350 0.000 0.000 0.279 78 T C -0.000 174.356 174.700 -0.573 0.000 0.993 78 T CA 0.070 61.964 62.100 -0.344 0.000 0.970 78 T CB 1.847 70.495 68.868 -0.367 0.000 0.950 78 T HN 0.489 nan 8.240 nan 0.000 0.441 79 A N 3.110 125.615 122.820 -0.526 0.000 2.305 79 A HA 0.866 5.186 4.320 0.000 0.000 0.322 79 A C -0.986 176.320 177.584 -0.463 0.000 1.187 79 A CA -0.604 51.248 52.037 -0.308 0.000 0.825 79 A CB 0.270 19.275 19.000 0.009 0.000 1.164 79 A HN 0.733 nan 8.150 nan 0.000 0.498 80 F N 0.784 120.822 119.950 0.146 0.000 2.546 80 F HA 0.659 5.186 4.527 0.000 0.000 0.320 80 F C 0.083 175.734 175.800 -0.248 0.000 1.076 80 F CA -0.582 57.415 58.000 -0.005 0.000 0.928 80 F CB 2.372 41.347 39.000 -0.042 0.000 1.189 80 F HN 0.532 nan 8.300 nan 0.000 0.465 81 M N 3.210 122.575 119.600 -0.393 0.000 2.142 81 M HA 0.392 4.872 4.480 0.000 0.000 0.299 81 M C -1.419 174.633 176.300 -0.412 0.000 0.960 81 M CA -0.727 54.166 55.300 -0.677 0.000 0.920 81 M CB 1.573 33.246 32.600 -1.545 0.000 1.541 81 M HN 0.726 nan 8.290 nan 0.000 0.429 82 Q N 5.054 124.697 119.800 -0.263 0.000 2.349 82 Q HA 0.483 4.823 4.340 0.000 0.000 0.254 82 Q C -1.926 173.940 176.000 -0.224 0.000 0.980 82 Q CA -0.104 55.577 55.803 -0.204 0.000 0.924 82 Q CB 0.781 29.436 28.738 -0.138 0.000 1.209 82 Q HN 0.839 nan 8.270 nan 0.000 0.445 83 L N 3.055 124.134 121.223 -0.239 0.000 2.264 83 L HA 0.470 4.810 4.340 0.000 0.000 0.289 83 L C -0.071 176.711 176.870 -0.147 0.000 1.044 83 L CA -0.568 54.139 54.840 -0.223 0.000 0.807 83 L CB 1.617 43.500 42.059 -0.293 0.000 1.192 83 L HN 0.561 nan 8.230 nan 0.000 0.425 84 S N 1.067 116.696 115.700 -0.118 0.000 2.501 84 S HA 0.378 4.848 4.470 0.000 0.000 0.301 84 S C 0.085 174.649 174.600 -0.060 0.000 1.096 84 S CA -0.417 57.732 58.200 -0.086 0.000 1.063 84 S CB 1.229 64.378 63.200 -0.086 0.000 1.042 84 S HN 0.658 nan 8.310 nan 0.000 0.494 85 S N 2.206 117.879 115.700 -0.045 0.000 3.356 85 S HA -0.139 4.331 4.470 0.000 0.000 0.376 85 S C 0.196 174.786 174.600 -0.016 0.000 0.924 85 S CA 0.382 58.566 58.200 -0.027 0.000 1.316 85 S CB -1.786 61.399 63.200 -0.025 0.000 0.922 85 S HN 0.592 nan 8.310 nan 0.000 0.553 86 L N 0.848 122.064 121.223 -0.012 0.000 2.479 86 L HA 0.670 5.010 4.340 0.000 0.000 0.248 86 L C 1.153 178.036 176.870 0.021 0.000 1.205 86 L CA -0.247 54.597 54.840 0.006 0.000 0.817 86 L CB 0.482 42.545 42.059 0.007 0.000 1.162 86 L HN 0.633 nan 8.230 nan 0.000 0.486 87 T N -4.616 109.960 114.554 0.037 0.000 2.671 87 T HA 0.152 4.502 4.350 0.000 0.000 0.300 87 T C 0.678 175.412 174.700 0.056 0.000 1.238 87 T CA -0.065 62.060 62.100 0.042 0.000 1.020 87 T CB 1.059 69.949 68.868 0.037 0.000 1.503 87 T HN 0.599 nan 8.240 nan 0.000 0.497 88 S N -0.053 115.681 115.700 0.056 0.000 2.419 88 S HA -0.145 4.325 4.470 0.000 0.000 0.235 88 S C 1.448 176.085 174.600 0.061 0.000 1.019 88 S CA 1.489 59.727 58.200 0.063 0.000 0.982 88 S CB -0.932 62.303 63.200 0.058 0.000 0.789 88 S HN 0.768 nan 8.310 nan 0.000 0.490 89 E N 1.332 121.567 120.200 0.059 0.000 2.204 89 E HA -0.134 4.216 4.350 0.000 0.000 0.195 89 E C 1.088 177.736 176.600 0.080 0.000 0.990 89 E CA 1.229 57.666 56.400 0.063 0.000 0.821 89 E CB -0.216 29.521 29.700 0.063 0.000 0.750 89 E HN 0.648 nan 8.360 nan 0.000 0.477 90 D N 0.552 121.010 120.400 0.097 0.000 2.355 90 D HA 0.016 4.656 4.640 0.000 0.000 0.218 90 D C 0.056 176.473 176.300 0.194 0.000 1.004 90 D CA 0.292 54.389 54.000 0.160 0.000 0.880 90 D CB 0.242 41.121 40.800 0.131 0.000 0.911 90 D HN -0.085 nan 8.370 nan 0.000 0.528 91 S N 0.629 116.396 115.700 0.111 0.000 2.488 91 S HA 0.480 4.950 4.470 0.000 0.000 0.278 91 S C 0.302 174.905 174.600 0.006 0.000 1.259 91 S CA -0.314 57.937 58.200 0.086 0.000 1.061 91 S CB 1.182 64.419 63.200 0.062 0.000 0.910 91 S HN 0.364 nan 8.310 nan 0.000 0.491 92 A N 3.090 125.889 122.820 -0.036 0.000 2.415 92 A HA 0.540 4.860 4.320 0.000 0.000 0.294 92 A C -1.462 175.965 177.584 -0.261 0.000 1.019 92 A CA -0.748 51.167 52.037 -0.203 0.000 0.603 92 A CB 0.422 19.216 19.000 -0.343 0.000 1.382 92 A HN 0.508 nan 8.150 nan 0.000 0.483 93 V N 1.024 120.752 119.914 -0.308 0.000 2.406 93 V HA 0.428 4.548 4.120 0.000 0.000 0.272 93 V C -1.188 174.649 176.094 -0.427 0.000 1.043 93 V CA 0.082 62.191 62.300 -0.318 0.000 0.915 93 V CB 0.410 32.016 31.823 -0.362 0.000 0.988 93 V HN 0.617 nan 8.190 nan 0.000 0.466 94 Y N 4.799 125.029 120.300 -0.117 0.000 2.369 94 Y HA 0.533 5.083 4.550 0.000 0.000 0.337 94 Y C -0.088 175.845 175.900 0.055 0.000 0.961 94 Y CA -0.463 57.676 58.100 0.066 0.000 1.186 94 Y CB 0.808 39.368 38.460 0.167 0.000 1.139 94 Y HN 0.528 nan 8.280 nan 0.000 0.494 95 Y N 1.940 122.429 120.300 0.316 0.000 2.403 95 Y HA 0.534 5.084 4.550 0.000 0.000 0.323 95 Y C 0.471 176.347 175.900 -0.039 0.000 1.226 95 Y CA -1.127 57.093 58.100 0.201 0.000 1.235 95 Y CB 1.120 39.780 38.460 0.334 0.000 1.248 95 Y HN 0.645 nan 8.280 nan 0.000 0.489 96 c N 0.392 118.893 118.600 -0.165 0.000 2.563 96 c HA 1.021 5.591 4.570 0.000 0.000 0.314 96 c C -0.392 173.400 174.090 -0.496 0.000 1.199 96 c CA -0.872 54.970 56.329 -0.811 0.000 1.564 96 c CB 0.417 42.109 42.510 -1.364 0.000 2.173 96 c HN 1.029 nan 8.230 nan 0.000 0.485 97 A N 2.746 125.155 122.820 -0.686 0.000 2.556 97 A HA 0.913 5.233 4.320 0.000 0.000 0.294 97 A C -0.954 176.335 177.584 -0.491 0.000 1.091 97 A CA -0.688 50.906 52.037 -0.738 0.000 0.704 97 A CB 1.460 19.499 19.000 -1.602 0.000 1.300 97 A HN 1.087 nan 8.150 nan 0.000 0.406 98 R N 1.283 121.606 120.500 -0.295 0.000 2.387 98 R HA 0.455 4.795 4.340 0.000 0.000 0.314 98 R C -1.124 175.211 176.300 0.058 0.000 0.958 98 R CA -0.210 55.844 56.100 -0.077 0.000 0.846 98 R CB 1.141 31.422 30.300 -0.031 0.000 1.147 98 R HN 0.814 nan 8.270 nan 0.000 0.447 99 E N 4.279 124.602 120.200 0.205 0.000 2.176 99 E HA 0.203 4.553 4.350 0.000 0.000 0.267 99 E C -0.327 176.387 176.600 0.191 0.000 0.893 99 E CA -0.691 55.848 56.400 0.233 0.000 0.761 99 E CB 1.102 31.066 29.700 0.440 0.000 1.133 99 E HN 0.522 nan 8.360 nan 0.000 0.409 100 R N 2.291 122.820 120.500 0.049 0.000 2.541 100 R HA 0.108 4.448 4.340 0.000 0.000 0.245 100 R C 0.946 177.281 176.300 0.059 0.000 1.154 100 R CA 0.609 56.756 56.100 0.077 0.000 1.179 100 R CB -0.545 29.768 30.300 0.022 0.000 1.189 100 R HN 0.857 nan 8.270 nan 0.000 0.526 101 G N 2.047 110.927 108.800 0.133 0.000 2.155 101 G HA2 -0.300 3.661 3.960 0.000 0.000 0.257 101 G HA3 -0.300 3.661 3.960 0.000 0.000 0.257 101 G C 0.042 174.887 174.900 -0.092 0.000 0.983 101 G CA 0.674 45.830 45.100 0.094 0.000 0.676 101 G HN 0.505 nan 8.290 nan 0.000 0.528 102 D N -1.212 119.060 120.400 -0.213 0.000 2.538 102 D HA 0.441 5.081 4.640 0.000 0.000 0.231 102 D C 1.633 177.720 176.300 -0.355 0.000 1.229 102 D CA 0.157 53.998 54.000 -0.266 0.000 0.828 102 D CB -0.312 40.335 40.800 -0.255 0.000 1.035 102 D HN 1.408 nan 8.370 nan 0.000 0.495 103 G N 0.147 108.740 108.800 -0.345 0.000 2.225 103 G HA2 -0.284 3.676 3.960 0.000 0.000 0.254 103 G HA3 -0.284 3.676 3.960 0.000 0.000 0.254 103 G C -0.011 174.655 174.900 -0.391 0.000 0.988 103 G CA 0.490 45.395 45.100 -0.325 0.000 0.625 103 G HN 0.556 nan 8.290 nan 0.000 0.527 104 Y N -1.061 119.092 120.300 -0.245 0.000 2.524 104 Y HA 0.772 5.322 4.550 0.000 0.000 0.344 104 Y C -0.114 175.679 175.900 -0.180 0.000 1.012 104 Y CA -3.401 54.494 58.100 -0.341 0.000 1.068 104 Y CB 0.861 39.218 38.460 -0.171 0.000 1.249 104 Y HN 0.023 nan 8.280 nan 0.000 0.468 105 F N 1.929 121.927 119.950 0.079 0.000 2.377 105 F HA 0.506 5.033 4.527 0.000 0.000 0.360 105 F C 1.188 177.064 175.800 0.128 0.000 1.147 105 F CA -0.602 57.323 58.000 -0.125 0.000 1.170 105 F CB 1.109 39.757 39.000 -0.587 0.000 1.339 105 F HN 0.911 nan 8.300 nan 0.000 0.552 106 A N 2.948 125.993 122.820 0.374 0.000 1.902 106 A HA 0.014 4.334 4.320 0.000 0.000 0.217 106 A C 0.657 178.409 177.584 0.281 0.000 1.181 106 A CA 1.096 53.345 52.037 0.355 0.000 0.623 106 A CB 0.041 19.246 19.000 0.343 0.000 0.818 106 A HN 0.469 nan 8.150 nan 0.000 0.443 107 V N -2.064 117.962 119.914 0.186 0.000 2.971 107 V HA 0.619 4.740 4.120 0.000 0.000 0.309 107 V C -2.062 174.100 176.094 0.113 0.000 1.130 107 V CA -1.046 61.388 62.300 0.223 0.000 0.964 107 V CB 1.840 33.751 31.823 0.146 0.000 1.029 107 V HN 0.497 nan 8.190 nan 0.000 0.427 108 W N 2.521 123.821 121.300 -0.001 0.000 2.902 108 W HA 0.821 5.481 4.660 0.000 0.000 0.346 108 W C 0.508 177.022 176.519 -0.008 0.000 1.139 108 W CA -0.396 56.925 57.345 -0.040 0.000 1.139 108 W CB 1.501 30.907 29.460 -0.091 0.000 1.439 108 W HN 0.841 nan 8.180 nan 0.000 0.558 109 G N -0.065 108.901 108.800 0.277 0.000 2.547 109 G HA2 0.476 4.436 3.960 0.000 0.000 0.291 109 G HA3 0.476 4.436 3.960 0.000 0.000 0.291 109 G C 0.535 175.610 174.900 0.292 0.000 1.211 109 G CA -0.166 45.047 45.100 0.188 0.000 0.950 109 G HN 0.716 nan 8.290 nan 0.000 0.504 110 A N -1.004 121.924 122.820 0.180 0.000 2.119 110 A HA 0.496 4.816 4.320 0.000 0.000 0.217 110 A C 1.554 179.220 177.584 0.137 0.000 1.153 110 A CA 1.548 53.686 52.037 0.168 0.000 0.692 110 A CB -0.944 18.099 19.000 0.072 0.000 0.799 110 A HN 2.581 nan 8.150 nan 0.000 0.458 111 G N -2.299 106.542 108.800 0.068 0.000 2.705 111 G HA2 0.041 4.001 3.960 0.000 0.000 0.686 111 G HA3 0.041 4.001 3.960 0.000 0.000 0.686 111 G C -0.422 174.402 174.900 -0.126 0.000 1.285 111 G CA -0.336 44.632 45.100 -0.221 0.000 0.800 111 G HN 0.660 nan 8.290 nan 0.000 0.611 112 T N 2.050 116.562 114.554 -0.069 0.000 2.770 112 T HA 0.625 4.975 4.350 0.000 0.000 0.283 112 T C 0.467 175.161 174.700 -0.009 0.000 0.988 112 T CA -0.053 62.047 62.100 -0.001 0.000 0.957 112 T CB 1.410 70.335 68.868 0.093 0.000 0.930 112 T HN 0.761 nan 8.240 nan 0.000 0.443 113 T N 3.487 118.011 114.554 -0.050 0.000 2.761 113 T HA 0.391 4.741 4.350 0.000 0.000 0.296 113 T C 0.105 174.805 174.700 -0.000 0.000 0.934 113 T CA -0.365 61.703 62.100 -0.052 0.000 1.091 113 T CB 0.396 69.205 68.868 -0.098 0.000 0.896 113 T HN 0.297 nan 8.240 nan 0.000 0.515 114 V N 4.529 124.485 119.914 0.070 0.000 2.417 114 V HA 0.487 4.607 4.120 0.000 0.000 0.291 114 V C 0.206 176.336 176.094 0.059 0.000 1.024 114 V CA -0.720 61.635 62.300 0.093 0.000 0.861 114 V CB 1.913 33.869 31.823 0.222 0.000 0.985 114 V HN 0.957 nan 8.190 nan 0.000 0.436 115 T N 4.010 118.576 114.554 0.020 0.000 2.809 115 T HA 0.458 4.808 4.350 0.000 0.000 0.284 115 T C -0.402 174.333 174.700 0.060 0.000 0.992 115 T CA -0.438 61.674 62.100 0.020 0.000 0.957 115 T CB 1.575 70.397 68.868 -0.076 0.000 0.942 115 T HN 0.290 nan 8.240 nan 0.000 0.439 116 V N 3.461 123.427 119.914 0.087 0.000 2.334 116 V HA 0.674 4.794 4.120 0.000 0.000 0.267 116 V C 0.215 176.385 176.094 0.127 0.000 1.040 116 V CA -0.215 62.139 62.300 0.091 0.000 0.866 116 V CB 0.622 32.490 31.823 0.075 0.000 1.019 116 V HN 0.955 nan 8.190 nan 0.000 0.468 117 S N 2.854 118.648 115.700 0.156 0.000 2.537 117 S HA 0.382 4.852 4.470 0.000 0.000 0.270 117 S C 0.781 175.469 174.600 0.146 0.000 1.142 117 S CA 0.086 58.402 58.200 0.192 0.000 0.870 117 S CB 2.203 65.646 63.200 0.405 0.000 1.112 117 S HN 0.764 nan 8.310 nan 0.000 0.466 118 S N 2.297 118.047 115.700 0.082 0.000 2.558 118 S HA 0.391 4.861 4.470 0.000 0.000 0.217 118 S C 1.202 175.819 174.600 0.029 0.000 0.975 118 S CA 0.240 58.468 58.200 0.047 0.000 0.912 118 S CB -0.464 62.746 63.200 0.016 0.000 0.776 118 S HN 1.104 nan 8.310 nan 0.000 0.526 119 A N 2.569 125.392 122.820 0.005 0.000 2.264 119 A HA 0.376 4.696 4.320 0.000 0.000 0.291 119 A C 0.444 178.045 177.584 0.029 0.000 1.253 119 A CA -0.016 51.952 52.037 -0.115 0.000 0.865 119 A CB -0.060 18.608 19.000 -0.554 0.000 1.129 119 A HN 0.696 nan 8.150 nan 0.000 0.513 120 K N -1.693 118.714 120.400 0.011 0.000 2.435 120 K HA 0.590 4.911 4.320 0.000 0.000 0.251 120 K C -0.908 175.840 176.600 0.246 0.000 0.954 120 K CA -0.584 55.775 56.287 0.119 0.000 0.820 120 K CB 1.257 33.785 32.500 0.046 0.000 1.292 120 K HN 0.401 nan 8.250 nan 0.000 0.436 121 T N 1.803 116.504 114.554 0.244 0.000 2.940 121 T HA 0.157 4.508 4.350 0.000 0.000 0.309 121 T C -0.458 174.370 174.700 0.214 0.000 1.056 121 T CA 0.052 62.320 62.100 0.279 0.000 1.137 121 T CB 0.372 69.363 68.868 0.204 0.000 0.976 121 T HN 0.600 nan 8.240 nan 0.000 0.547 122 T N 5.303 119.998 114.554 0.235 0.000 3.170 122 T HA 0.370 4.720 4.350 0.000 0.000 0.315 122 T C -2.654 172.032 174.700 -0.025 0.000 0.967 122 T CA -1.035 61.133 62.100 0.115 0.000 1.024 122 T CB 1.816 70.758 68.868 0.123 0.000 1.018 122 T HN 0.356 nan 8.240 nan 0.000 0.449 123 P HA 0.285 nan 4.420 nan 0.000 0.272 123 P C -2.750 174.441 177.300 -0.181 0.000 1.230 123 P CA -1.329 61.623 63.100 -0.246 0.000 0.788 123 P CB -0.025 31.619 31.700 -0.093 0.000 0.949 124 P HA 0.183 nan 4.420 nan 0.000 0.282 124 P C -0.689 176.543 177.300 -0.112 0.000 1.259 124 P CA -0.408 62.654 63.100 -0.063 0.000 0.826 124 P CB 0.863 32.518 31.700 -0.074 0.000 1.064 125 S N 0.552 116.166 115.700 -0.142 0.000 2.442 125 S HA 0.348 4.818 4.470 0.000 0.000 0.297 125 S C -0.035 174.240 174.600 -0.543 0.000 1.131 125 S CA -0.571 57.406 58.200 -0.373 0.000 1.092 125 S CB 0.570 63.510 63.200 -0.433 0.000 0.998 125 S HN 0.191 nan 8.310 nan 0.000 0.478 126 V N 5.093 124.704 119.914 -0.505 0.000 2.328 126 V HA 0.397 4.518 4.120 0.000 0.000 0.278 126 V C -1.189 174.703 176.094 -0.337 0.000 1.021 126 V CA -0.644 61.450 62.300 -0.344 0.000 0.838 126 V CB -0.168 31.548 31.823 -0.179 0.000 0.999 126 V HN 0.736 nan 8.190 nan 0.000 0.447 127 Y N 5.267 125.597 120.300 0.051 0.000 2.409 127 Y HA 0.607 5.157 4.550 -0.000 0.000 0.339 127 Y C -2.222 173.726 175.900 0.079 0.000 1.033 127 Y CA -3.178 54.957 58.100 0.059 0.000 1.094 127 Y CB 1.393 39.888 38.460 0.058 0.000 1.210 127 Y HN 0.434 nan 8.280 nan 0.000 0.456 128 P HA 0.329 nan 4.420 nan 0.000 0.274 128 P C -0.956 176.457 177.300 0.189 0.000 1.256 128 P CA -0.293 62.931 63.100 0.207 0.000 0.795 128 P CB 0.758 32.572 31.700 0.190 0.000 1.038 129 L N 0.536 121.861 121.223 0.170 0.000 2.514 129 L HA 0.577 4.917 4.340 0.000 0.000 0.257 129 L C -0.502 176.413 176.870 0.075 0.000 1.101 129 L CA -0.465 54.448 54.840 0.122 0.000 0.911 129 L CB 1.088 43.223 42.059 0.127 0.000 1.162 129 L HN 0.357 nan 8.230 nan 0.000 0.477 130 A N 2.989 125.867 122.820 0.097 0.000 2.337 130 A HA 0.983 5.303 4.320 0.000 0.000 0.331 130 A C -2.510 175.129 177.584 0.092 0.000 1.137 130 A CA -1.424 50.674 52.037 0.101 0.000 0.807 130 A CB 0.891 20.055 19.000 0.275 0.000 1.250 130 A HN 0.354 nan 8.150 nan 0.000 0.468 131 P HA 0.322 nan 4.420 nan 0.000 0.270 131 P C 0.392 177.747 177.300 0.092 0.000 1.227 131 P CA 0.094 63.238 63.100 0.073 0.000 0.788 131 P CB 0.447 32.193 31.700 0.078 0.000 0.926 132 G N -0.502 108.337 108.800 0.064 0.000 2.448 132 G HA2 0.303 4.264 3.960 0.000 0.000 0.285 132 G HA3 0.303 4.264 3.960 0.000 0.000 0.285 132 G C 1.094 176.029 174.900 0.059 0.000 1.176 132 G CA -0.059 45.075 45.100 0.057 0.000 0.852 132 G HN 0.505 nan 8.290 nan 0.000 0.530 133 S N 0.657 116.388 115.700 0.052 0.000 2.420 133 S HA -0.146 4.324 4.470 0.000 0.000 0.237 133 S C 2.049 176.672 174.600 0.037 0.000 1.023 133 S CA 1.461 59.688 58.200 0.045 0.000 0.991 133 S CB -0.122 63.098 63.200 0.033 0.000 0.792 133 S HN 1.040 nan 8.310 nan 0.000 0.488 134 A N 0.602 123.441 122.820 0.032 0.000 2.307 134 A HA 0.731 5.051 4.320 0.000 0.000 0.218 134 A C 0.983 178.584 177.584 0.027 0.000 1.228 134 A CA 0.184 52.236 52.037 0.026 0.000 0.857 134 A CB -0.496 18.516 19.000 0.020 0.000 0.897 134 A HN 0.763 nan 8.150 nan 0.000 0.495 135 A N 1.719 124.560 122.820 0.035 0.000 2.302 135 A HA 0.503 4.823 4.320 0.000 0.000 0.295 135 A C 0.601 178.207 177.584 0.037 0.000 1.235 135 A CA -0.657 51.400 52.037 0.033 0.000 0.876 135 A CB 0.088 19.110 19.000 0.037 0.000 1.133 135 A HN 0.551 nan 8.150 nan 0.000 0.533 136 Q N 1.699 121.516 119.800 0.028 0.000 2.454 136 Q HA 0.317 4.658 4.340 0.000 0.000 0.247 136 Q C -0.249 175.770 176.000 0.031 0.000 1.028 136 Q CA 0.145 55.965 55.803 0.028 0.000 0.910 136 Q CB 0.525 29.275 28.738 0.021 0.000 1.276 136 Q HN 0.526 nan 8.270 nan 0.000 0.489 137 T N 0.392 114.967 114.554 0.034 0.000 2.893 137 T HA 0.464 4.814 4.350 0.000 0.000 0.293 137 T C -0.494 174.222 174.700 0.026 0.000 1.027 137 T CA -0.509 61.611 62.100 0.034 0.000 0.988 137 T CB 0.979 69.881 68.868 0.056 0.000 1.043 137 T HN 0.837 nan 8.240 nan 0.000 0.461 138 N N 1.463 120.173 118.700 0.018 0.000 2.669 138 N HA 0.296 5.036 4.740 0.000 0.000 0.306 138 N C 1.566 177.084 175.510 0.014 0.000 1.352 138 N CA -0.026 53.032 53.050 0.013 0.000 0.886 138 N CB -0.043 38.448 38.487 0.007 0.000 1.107 138 N HN 0.485 nan 8.380 nan 0.000 0.534 139 S N -1.755 113.950 115.700 0.009 0.000 2.474 139 S HA 0.045 4.516 4.470 0.000 0.000 0.235 139 S C 0.487 175.089 174.600 0.003 0.000 0.997 139 S CA 0.533 58.738 58.200 0.008 0.000 0.949 139 S CB -0.462 62.740 63.200 0.004 0.000 0.766 139 S HN 0.434 nan 8.310 nan 0.000 0.517 140 M N 0.956 120.553 119.600 -0.005 0.000 2.662 140 M HA 0.659 5.139 4.480 0.000 0.000 0.310 140 M C -0.778 175.504 176.300 -0.030 0.000 1.204 140 M CA -0.915 54.371 55.300 -0.024 0.000 0.891 140 M CB 1.685 34.262 32.600 -0.038 0.000 1.732 140 M HN 0.025 nan 8.290 nan 0.000 0.467 141 V N 0.598 120.474 119.914 -0.064 0.000 2.876 141 V HA 0.764 4.884 4.120 0.000 0.000 0.312 141 V C -1.104 174.879 176.094 -0.184 0.000 1.085 141 V CA -0.122 62.121 62.300 -0.095 0.000 0.945 141 V CB 2.531 34.312 31.823 -0.071 0.000 1.017 141 V HN 0.956 nan 8.190 nan 0.000 0.428 142 T N 7.351 121.791 114.554 -0.190 0.000 2.792 142 T HA 0.703 5.053 4.350 0.000 0.000 0.280 142 T C -0.635 173.895 174.700 -0.283 0.000 0.990 142 T CA -0.223 61.743 62.100 -0.224 0.000 0.960 142 T CB 0.984 69.779 68.868 -0.122 0.000 0.939 142 T HN 0.584 nan 8.240 nan 0.000 0.439 143 L N 1.554 122.547 121.223 -0.384 0.000 2.283 143 L HA 1.011 5.351 4.340 0.000 0.000 0.259 143 L C 0.547 177.256 176.870 -0.269 0.000 1.027 143 L CA -1.068 53.551 54.840 -0.368 0.000 0.828 143 L CB 2.232 43.941 42.059 -0.584 0.000 1.380 143 L HN 0.828 nan 8.230 nan 0.000 0.425 144 G N -0.823 107.956 108.800 -0.035 0.000 2.554 144 G HA2 0.576 4.536 3.960 0.000 0.000 0.306 144 G HA3 0.576 4.536 3.960 0.000 0.000 0.306 144 G C -1.872 173.287 174.900 0.432 0.000 1.320 144 G CA -0.181 45.051 45.100 0.219 0.000 0.800 144 G HN 0.980 nan 8.290 nan 0.000 0.481 145 c N -1.261 117.596 118.600 0.429 0.000 2.985 145 c HA 0.773 5.343 4.570 0.000 0.000 0.332 145 c C -0.981 173.235 174.090 0.210 0.000 1.164 145 c CA -1.055 55.435 56.329 0.268 0.000 1.347 145 c CB 0.568 43.166 42.510 0.148 0.000 1.764 145 c HN 1.145 nan 8.230 nan 0.000 0.489 146 L N 3.879 125.217 121.223 0.193 0.000 2.257 146 L HA 0.729 5.069 4.340 0.000 0.000 0.290 146 L C -0.437 176.506 176.870 0.121 0.000 1.044 146 L CA -0.039 54.917 54.840 0.193 0.000 0.810 146 L CB 1.111 43.329 42.059 0.264 0.000 1.193 146 L HN 0.717 nan 8.230 nan 0.000 0.425 147 V N 6.478 126.473 119.914 0.135 0.000 2.311 147 V HA 0.492 4.612 4.120 0.000 0.000 0.275 147 V C -0.009 176.220 176.094 0.225 0.000 1.022 147 V CA -0.548 61.831 62.300 0.130 0.000 0.830 147 V CB 0.600 32.512 31.823 0.147 0.000 1.012 147 V HN 0.876 nan 8.190 nan 0.000 0.452 148 K N 2.508 123.001 120.400 0.155 0.000 2.480 148 K HA 0.830 5.150 4.320 0.000 0.000 0.258 148 K C 0.381 177.044 176.600 0.105 0.000 0.990 148 K CA -0.364 56.003 56.287 0.133 0.000 0.857 148 K CB 2.172 34.750 32.500 0.130 0.000 1.384 148 K HN 0.888 nan 8.250 nan 0.000 0.446 149 G N 0.929 109.748 108.800 0.030 0.000 2.256 149 G HA2 -0.248 3.712 3.960 0.000 0.000 0.272 149 G HA3 -0.248 3.712 3.960 0.000 0.000 0.272 149 G C -0.779 174.171 174.900 0.083 0.000 1.076 149 G CA 0.858 45.975 45.100 0.028 0.000 0.882 149 G HN 0.799 nan 8.290 nan 0.000 0.497 150 Y N -2.179 118.169 120.300 0.079 0.000 2.598 150 Y HA 0.897 5.447 4.550 0.000 0.000 0.340 150 Y C -0.683 175.420 175.900 0.338 0.000 1.038 150 Y CA -3.524 54.617 58.100 0.069 0.000 1.100 150 Y CB 1.552 39.950 38.460 -0.104 0.000 1.281 150 Y HN 0.515 nan 8.280 nan 0.000 0.488 151 F N 3.092 123.306 119.950 0.440 0.000 2.669 151 F HA 0.586 5.113 4.527 0.000 0.000 0.315 151 F C -3.028 173.043 175.800 0.450 0.000 1.109 151 F CA -1.742 56.518 58.000 0.434 0.000 1.028 151 F CB 2.211 41.310 39.000 0.164 0.000 1.287 151 F HN 0.491 nan 8.300 nan 0.000 0.452 152 P HA 0.279 nan 4.420 nan 0.000 0.325 152 P C -0.962 176.348 177.300 0.016 0.000 1.298 152 P CA -0.250 62.446 63.100 -0.674 0.000 0.771 152 P CB 1.304 32.481 31.700 -0.870 0.000 1.389 153 E N 0.101 120.253 120.200 -0.079 0.000 2.371 153 E HA 0.263 4.613 4.350 0.000 0.000 0.257 153 E C -1.803 174.702 176.600 -0.159 0.000 1.134 153 E CA -1.007 55.340 56.400 -0.089 0.000 0.919 153 E CB 0.075 29.599 29.700 -0.293 0.000 1.025 153 E HN 0.433 nan 8.360 nan 0.000 0.438 154 P HA 0.369 nan 4.420 nan 0.000 0.321 154 P C -1.101 176.062 177.300 -0.228 0.000 1.277 154 P CA -0.560 62.448 63.100 -0.153 0.000 0.839 154 P CB 1.511 33.130 31.700 -0.135 0.000 1.352 155 V N -4.582 115.203 119.914 -0.215 0.000 2.876 155 V HA 0.723 4.843 4.120 0.000 0.000 0.312 155 V C -0.731 175.275 176.094 -0.148 0.000 1.085 155 V CA -0.500 61.653 62.300 -0.245 0.000 0.945 155 V CB 1.424 32.995 31.823 -0.419 0.000 1.017 155 V HN 0.455 nan 8.190 nan 0.000 0.428 156 T N 3.385 117.860 114.554 -0.132 0.000 2.770 156 T HA 0.643 4.993 4.350 0.000 0.000 0.283 156 T C -0.447 174.184 174.700 -0.116 0.000 0.988 156 T CA -0.337 61.704 62.100 -0.099 0.000 0.957 156 T CB 1.362 70.179 68.868 -0.085 0.000 0.930 156 T HN 0.737 nan 8.240 nan 0.000 0.443 157 V N 4.656 124.506 119.914 -0.106 0.000 2.384 157 V HA 0.641 4.761 4.120 0.000 0.000 0.287 157 V C 0.563 176.548 176.094 -0.182 0.000 1.020 157 V CA -0.746 61.450 62.300 -0.174 0.000 0.850 157 V CB 1.409 33.145 31.823 -0.144 0.000 0.987 157 V HN 1.079 nan 8.190 nan 0.000 0.436 158 T N 0.610 115.002 114.554 -0.270 0.000 2.924 158 T HA 0.690 5.040 4.350 0.000 0.000 0.291 158 T C -1.284 173.194 174.700 -0.370 0.000 1.045 158 T CA -0.710 61.281 62.100 -0.182 0.000 1.015 158 T CB 1.722 70.535 68.868 -0.091 0.000 1.103 158 T HN 0.452 nan 8.240 nan 0.000 0.496 159 W N 1.583 122.869 121.300 -0.024 0.000 2.362 159 W HA 0.511 5.170 4.660 -0.000 0.000 0.316 159 W C 0.046 176.557 176.519 -0.013 0.000 1.024 159 W CA -0.471 56.861 57.345 -0.021 0.000 1.270 159 W CB 0.707 30.145 29.460 -0.037 0.000 1.273 159 W HN 0.818 nan 8.180 nan 0.000 0.424 160 N N 2.028 120.824 118.700 0.160 0.000 2.758 160 N HA -0.222 4.518 4.740 0.000 0.000 0.248 160 N C -0.104 175.443 175.510 0.063 0.000 1.076 160 N CA 1.585 54.701 53.050 0.110 0.000 0.696 160 N CB -1.764 36.804 38.487 0.136 0.000 0.979 160 N HN 0.470 nan 8.380 nan 0.000 0.550 161 S N -2.078 113.636 115.700 0.024 0.000 3.608 161 S HA -0.083 4.387 4.470 0.000 0.000 0.382 161 S C 1.465 176.079 174.600 0.023 0.000 0.945 161 S CA 1.727 59.931 58.200 0.006 0.000 1.256 161 S CB -1.571 61.631 63.200 0.004 0.000 0.913 161 S HN 1.546 nan 8.310 nan 0.000 0.518 162 G N 0.335 109.158 108.800 0.039 0.000 2.328 162 G HA2 -0.431 3.529 3.960 0.000 0.000 0.256 162 G HA3 -0.431 3.529 3.960 0.000 0.000 0.256 162 G C 1.210 176.140 174.900 0.050 0.000 1.014 162 G CA 1.302 46.428 45.100 0.044 0.000 0.620 162 G HN 1.509 nan 8.290 nan 0.000 0.530 163 S N -0.921 114.811 115.700 0.052 0.000 2.392 163 S HA -0.007 4.463 4.470 0.000 0.000 0.232 163 S C 1.169 175.799 174.600 0.049 0.000 1.041 163 S CA 1.842 60.070 58.200 0.047 0.000 1.026 163 S CB -0.132 63.099 63.200 0.052 0.000 0.845 163 S HN 0.946 nan 8.310 nan 0.000 0.465 164 L N 2.199 123.468 121.223 0.077 0.000 2.435 164 L HA 0.467 4.807 4.340 0.000 0.000 0.253 164 L C 1.000 177.905 176.870 0.059 0.000 1.087 164 L CA 0.138 55.011 54.840 0.056 0.000 0.950 164 L CB 0.768 42.871 42.059 0.073 0.000 1.304 164 L HN 0.316 nan 8.230 nan 0.000 0.453 165 S N -0.410 115.306 115.700 0.026 0.000 2.475 165 S HA 0.087 4.557 4.470 0.000 0.000 0.224 165 S C 0.799 175.378 174.600 -0.033 0.000 1.042 165 S CA 0.356 58.567 58.200 0.019 0.000 0.935 165 S CB -0.129 63.082 63.200 0.018 0.000 0.801 165 S HN 0.579 nan 8.310 nan 0.000 0.509 166 S N 0.881 116.551 115.700 -0.050 0.000 2.531 166 S HA 0.557 5.027 4.470 0.000 0.000 0.279 166 S C 1.104 175.619 174.600 -0.143 0.000 1.305 166 S CA 0.017 58.169 58.200 -0.079 0.000 1.058 166 S CB 0.340 63.506 63.200 -0.057 0.000 0.899 166 S HN 1.628 nan 8.310 nan 0.000 0.493 167 G N 1.202 109.887 108.800 -0.191 0.000 2.132 167 G HA2 -0.187 3.773 3.960 0.000 0.000 0.234 167 G HA3 -0.187 3.773 3.960 0.000 0.000 0.234 167 G C -0.148 174.474 174.900 -0.464 0.000 0.989 167 G CA -0.087 44.833 45.100 -0.301 0.000 0.676 167 G HN 1.091 nan 8.290 nan 0.000 0.522 168 V N 1.925 121.597 119.914 -0.403 0.000 2.483 168 V HA 0.705 4.825 4.120 0.000 0.000 0.295 168 V C -0.239 175.635 176.094 -0.367 0.000 1.035 168 V CA -0.939 61.135 62.300 -0.376 0.000 0.896 168 V CB 1.738 33.498 31.823 -0.106 0.000 0.986 168 V HN 0.356 nan 8.190 nan 0.000 0.447 169 H N 1.872 120.855 119.070 -0.146 0.000 2.744 169 H HA 0.489 5.046 4.556 0.000 0.000 0.339 169 H C -0.618 174.524 175.328 -0.309 0.000 1.004 169 H CA -0.580 55.288 56.048 -0.299 0.000 1.257 169 H CB 2.010 31.494 29.762 -0.464 0.000 1.552 169 H HN 0.539 nan 8.280 nan 0.000 0.522 170 T N 4.895 119.353 114.554 -0.159 0.000 2.809 170 T HA 0.322 4.672 4.350 0.000 0.000 0.296 170 T C 0.271 174.871 174.700 -0.166 0.000 1.015 170 T CA -0.567 61.500 62.100 -0.055 0.000 0.954 170 T CB 0.120 69.019 68.868 0.053 0.000 0.950 170 T HN 0.161 nan 8.240 nan 0.000 0.450 171 F N 3.292 123.310 119.950 0.113 0.000 2.444 171 F HA 0.375 4.902 4.527 -0.000 0.000 0.331 171 F C -1.656 174.186 175.800 0.070 0.000 1.167 171 F CA -2.138 55.909 58.000 0.077 0.000 1.262 171 F CB -0.132 38.911 39.000 0.072 0.000 1.196 171 F HN 0.314 nan 8.300 nan 0.000 0.583 172 P HA 0.192 nan 4.420 nan 0.000 0.272 172 P C -0.945 176.447 177.300 0.153 0.000 1.223 172 P CA -0.260 62.923 63.100 0.138 0.000 0.784 172 P CB 0.570 32.335 31.700 0.108 0.000 0.923 173 A N 2.131 125.014 122.820 0.105 0.000 2.366 173 A HA 0.482 4.802 4.320 0.000 0.000 0.249 173 A C -0.032 177.644 177.584 0.154 0.000 1.084 173 A CA -0.211 51.900 52.037 0.123 0.000 0.794 173 A CB -0.004 19.016 19.000 0.034 0.000 1.034 173 A HN 0.454 nan 8.150 nan 0.000 0.491 174 V N -0.228 119.796 119.914 0.184 0.000 2.555 174 V HA 0.706 4.826 4.120 0.000 0.000 0.302 174 V C -0.626 175.588 176.094 0.200 0.000 1.038 174 V CA -0.884 61.515 62.300 0.164 0.000 0.887 174 V CB 1.259 33.133 31.823 0.085 0.000 0.991 174 V HN 0.882 nan 8.190 nan 0.000 0.434 175 L N 3.978 125.295 121.223 0.156 0.000 2.264 175 L HA 0.591 4.931 4.340 0.000 0.000 0.287 175 L C -0.173 176.648 176.870 -0.080 0.000 1.039 175 L CA 0.247 55.055 54.840 -0.054 0.000 0.829 175 L CB 0.999 43.008 42.059 -0.083 0.000 1.211 175 L HN 0.984 nan 8.230 nan 0.000 0.427 176 Q N 3.590 123.320 119.800 -0.116 0.000 2.394 176 Q HA 0.462 4.802 4.340 0.000 0.000 0.261 176 Q C -0.830 175.097 176.000 -0.123 0.000 1.023 176 Q CA -0.398 55.352 55.803 -0.088 0.000 0.720 176 Q CB 1.012 29.718 28.738 -0.052 0.000 1.241 176 Q HN 0.805 nan 8.270 nan 0.000 0.483 177 S N 3.997 119.620 115.700 -0.128 0.000 3.454 177 S HA -0.128 4.342 4.470 0.000 0.000 0.508 177 S C -0.321 174.150 174.600 -0.215 0.000 0.738 177 S CA 0.752 58.867 58.200 -0.143 0.000 1.383 177 S CB -0.902 62.235 63.200 -0.105 0.000 0.945 177 S HN 1.045 nan 8.310 nan 0.000 0.768 178 D N -0.430 119.795 120.400 -0.291 0.000 2.839 178 D HA -0.221 4.420 4.640 0.000 0.000 0.229 178 D C -0.227 175.775 176.300 -0.498 0.000 1.170 178 D CA 1.688 55.396 54.000 -0.487 0.000 0.698 178 D CB -0.832 39.676 40.800 -0.486 0.000 1.067 178 D HN 0.678 nan 8.370 nan 0.000 0.422 179 L N -0.526 120.477 121.223 -0.367 0.000 2.526 179 L HA 0.373 4.713 4.340 0.000 0.000 0.263 179 L C -0.398 176.279 176.870 -0.322 0.000 0.943 179 L CA -0.894 53.793 54.840 -0.255 0.000 0.859 179 L CB 1.663 43.629 42.059 -0.155 0.000 1.313 179 L HN -0.164 nan 8.230 nan 0.000 0.406 180 Y N 0.590 120.736 120.300 -0.258 0.000 2.376 180 Y HA 0.740 5.290 4.550 0.000 0.000 0.325 180 Y C 0.366 175.888 175.900 -0.629 0.000 1.199 180 Y CA -0.356 57.456 58.100 -0.481 0.000 1.206 180 Y CB 2.241 40.279 38.460 -0.702 0.000 1.229 180 Y HN 0.413 nan 8.280 nan 0.000 0.480 181 T N 3.717 118.197 114.554 -0.123 0.000 2.982 181 T HA 0.633 4.983 4.350 0.000 0.000 0.321 181 T C -1.700 173.072 174.700 0.120 0.000 1.229 181 T CA -0.734 61.363 62.100 -0.005 0.000 1.044 181 T CB 1.451 70.337 68.868 0.031 0.000 1.184 181 T HN 0.489 nan 8.240 nan 0.000 0.477 182 L N -0.721 120.625 121.223 0.205 0.000 2.671 182 L HA 0.990 5.331 4.340 0.000 0.000 0.259 182 L C -0.905 176.108 176.870 0.239 0.000 1.021 182 L CA -0.738 54.239 54.840 0.229 0.000 0.871 182 L CB 1.524 43.742 42.059 0.265 0.000 1.472 182 L HN 0.519 nan 8.230 nan 0.000 0.410 183 S N -0.184 115.688 115.700 0.287 0.000 2.599 183 S HA 0.891 5.361 4.470 0.000 0.000 0.294 183 S C -1.077 173.779 174.600 0.427 0.000 1.094 183 S CA -0.542 57.844 58.200 0.311 0.000 0.931 183 S CB 1.837 65.190 63.200 0.256 0.000 1.093 183 S HN 0.930 nan 8.310 nan 0.000 0.488 184 S N 1.059 116.996 115.700 0.396 0.000 2.541 184 S HA 0.776 5.246 4.470 0.000 0.000 0.280 184 S C -0.818 174.058 174.600 0.459 0.000 1.112 184 S CA -0.524 57.928 58.200 0.419 0.000 0.925 184 S CB 1.174 64.623 63.200 0.415 0.000 1.067 184 S HN 0.843 nan 8.310 nan 0.000 0.479 185 S N 2.276 118.137 115.700 0.269 0.000 2.677 185 S HA 0.905 5.375 4.470 0.000 0.000 0.304 185 S C -0.890 173.455 174.600 -0.425 0.000 1.108 185 S CA -0.672 57.530 58.200 0.004 0.000 0.944 185 S CB 1.501 64.768 63.200 0.112 0.000 1.127 185 S HN 1.444 nan 8.310 nan 0.000 0.511 186 V N 0.564 120.082 119.914 -0.660 0.000 2.969 186 V HA 0.744 4.864 4.120 0.000 0.000 0.304 186 V C -1.569 174.196 176.094 -0.547 0.000 1.192 186 V CA -0.094 61.715 62.300 -0.818 0.000 0.962 186 V CB 2.050 32.988 31.823 -1.475 0.000 1.045 186 V HN 1.146 nan 8.190 nan 0.000 0.428 187 T N 5.716 120.018 114.554 -0.420 0.000 2.840 187 T HA 0.682 5.032 4.350 0.000 0.000 0.287 187 T C -0.618 173.942 174.700 -0.233 0.000 0.991 187 T CA -0.159 61.766 62.100 -0.292 0.000 0.964 187 T CB 1.242 69.982 68.868 -0.213 0.000 0.954 187 T HN 1.355 nan 8.240 nan 0.000 0.438 188 V N 1.763 121.555 119.914 -0.203 0.000 3.074 188 V HA 0.843 4.963 4.120 0.000 0.000 0.314 188 V C -3.086 172.966 176.094 -0.070 0.000 1.117 188 V CA -3.419 58.806 62.300 -0.126 0.000 1.014 188 V CB 1.744 33.499 31.823 -0.114 0.000 1.057 188 V HN 0.451 nan 8.190 nan 0.000 0.438 189 P HA 0.214 nan 4.420 nan 0.000 0.266 189 P C 0.794 178.113 177.300 0.032 0.000 1.195 189 P CA 0.404 63.503 63.100 -0.002 0.000 0.768 189 P CB 0.785 32.489 31.700 0.007 0.000 0.838 190 S N 1.629 117.353 115.700 0.040 0.000 2.370 190 S HA -0.171 4.299 4.470 0.000 0.000 0.226 190 S C 1.869 176.536 174.600 0.111 0.000 1.033 190 S CA 1.985 60.236 58.200 0.085 0.000 1.011 190 S CB -0.890 62.349 63.200 0.066 0.000 0.852 190 S HN 0.687 nan 8.310 nan 0.000 0.457 191 S N 1.957 117.700 115.700 0.071 0.000 2.442 191 S HA -0.095 4.375 4.470 0.000 0.000 0.236 191 S C 1.784 176.428 174.600 0.074 0.000 1.007 191 S CA 1.159 59.396 58.200 0.061 0.000 0.965 191 S CB -0.590 62.633 63.200 0.038 0.000 0.773 191 S HN 0.623 nan 8.310 nan 0.000 0.504 192 S N -1.479 114.279 115.700 0.098 0.000 2.558 192 S HA 0.171 4.641 4.470 0.000 0.000 0.217 192 S C -0.128 174.591 174.600 0.200 0.000 0.975 192 S CA -0.647 57.620 58.200 0.112 0.000 0.912 192 S CB -0.441 62.812 63.200 0.088 0.000 0.776 192 S HN 0.722 nan 8.310 nan 0.000 0.526 193 W N 2.688 123.985 121.300 -0.004 0.000 2.819 193 W HA 0.573 5.234 4.660 0.001 0.000 0.337 193 W C -2.629 173.892 176.519 0.004 0.000 1.077 193 W CA -2.061 55.285 57.345 0.001 0.000 1.226 193 W CB 1.843 31.300 29.460 -0.005 0.000 1.419 193 W HN -0.155 nan 8.180 nan 0.000 0.502 194 P HA 0.017 nan 4.420 nan 0.000 0.253 194 P C 0.986 178.101 177.300 -0.308 0.000 1.459 194 P CA 0.410 62.929 63.100 -0.968 0.000 0.908 194 P CB 0.710 31.605 31.700 -1.342 0.000 1.470 195 S N 0.963 116.591 115.700 -0.120 0.000 2.359 195 S HA -0.151 4.320 4.470 0.000 0.000 0.222 195 S C 0.748 175.348 174.600 0.000 0.000 1.038 195 S CA 1.184 59.357 58.200 -0.046 0.000 1.051 195 S CB -0.377 62.820 63.200 -0.004 0.000 0.944 195 S HN 0.286 nan 8.310 nan 0.000 0.433 196 E N 1.269 121.507 120.200 0.063 0.000 2.197 196 E HA 0.365 4.715 4.350 0.000 0.000 0.281 196 E C -0.329 176.367 176.600 0.159 0.000 0.995 196 E CA -0.261 56.194 56.400 0.092 0.000 0.808 196 E CB 1.518 31.275 29.700 0.095 0.000 1.093 196 E HN 0.150 nan 8.360 nan 0.000 0.394 197 T N 1.471 116.105 114.554 0.134 0.000 2.855 197 T HA 0.159 4.509 4.350 0.000 0.000 0.322 197 T C -0.550 174.292 174.700 0.236 0.000 1.088 197 T CA 0.011 62.220 62.100 0.181 0.000 1.104 197 T CB 0.332 69.274 68.868 0.123 0.000 0.996 197 T HN 0.123 nan 8.240 nan 0.000 0.549 198 V N 3.719 123.811 119.914 0.295 0.000 2.509 198 V HA 0.376 4.497 4.120 0.000 0.000 0.289 198 V C -0.209 176.077 176.094 0.321 0.000 1.026 198 V CA -0.778 61.691 62.300 0.282 0.000 0.872 198 V CB 2.074 34.011 31.823 0.190 0.000 1.017 198 V HN 1.013 nan 8.190 nan 0.000 0.436 199 T N 3.039 117.768 114.554 0.291 0.000 2.887 199 T HA 0.460 4.810 4.350 0.000 0.000 0.288 199 T C -0.387 174.336 174.700 0.037 0.000 1.021 199 T CA -0.477 61.732 62.100 0.181 0.000 1.000 199 T CB 1.739 70.658 68.868 0.085 0.000 1.034 199 T HN 0.880 nan 8.240 nan 0.000 0.467 200 c N 3.233 121.666 118.600 -0.279 0.000 2.303 200 c HA 0.684 5.254 4.570 0.000 0.000 0.326 200 c C -0.285 173.518 174.090 -0.479 0.000 1.285 200 c CA -0.951 54.844 56.329 -0.889 0.000 1.675 200 c CB -1.294 40.380 42.510 -1.393 0.000 2.289 200 c HN 0.907 nan 8.230 nan 0.000 0.512 201 N N 2.838 121.271 118.700 -0.445 0.000 2.419 201 N HA 0.614 5.354 4.740 0.000 0.000 0.277 201 N C -1.154 174.198 175.510 -0.264 0.000 1.006 201 N CA -0.526 52.367 53.050 -0.261 0.000 0.923 201 N CB 1.860 40.240 38.487 -0.179 0.000 1.140 201 N HN 0.604 nan 8.380 nan 0.000 0.488 202 V N 1.492 121.289 119.914 -0.194 0.000 2.419 202 V HA 0.612 4.732 4.120 0.000 0.000 0.287 202 V C -0.426 175.596 176.094 -0.121 0.000 1.017 202 V CA -0.786 61.411 62.300 -0.171 0.000 0.844 202 V CB 1.069 32.789 31.823 -0.172 0.000 1.011 202 V HN 0.812 nan 8.190 nan 0.000 0.429 203 A N 3.216 125.970 122.820 -0.110 0.000 2.301 203 A HA 0.689 5.009 4.320 0.000 0.000 0.312 203 A C -0.265 177.279 177.584 -0.067 0.000 1.182 203 A CA -0.368 51.622 52.037 -0.078 0.000 0.826 203 A CB 0.470 19.424 19.000 -0.078 0.000 1.134 203 A HN 0.933 nan 8.150 nan 0.000 0.501 204 H N 4.449 123.429 119.070 -0.150 0.000 2.569 204 H HA 0.280 4.836 4.556 0.000 0.000 0.247 204 H C -2.332 172.932 175.328 -0.107 0.000 1.346 204 H CA -1.601 54.342 56.048 -0.174 0.000 1.502 204 H CB 1.246 30.889 29.762 -0.199 0.000 1.512 204 H HN 0.372 nan 8.280 nan 0.000 0.502 205 P HA -0.214 nan 4.420 nan 0.000 0.219 205 P C 1.365 178.528 177.300 -0.229 0.000 1.153 205 P CA 2.170 65.139 63.100 -0.218 0.000 0.865 205 P CB 0.148 31.733 31.700 -0.192 0.000 0.788 206 A N -0.845 121.718 122.820 -0.429 0.000 2.125 206 A HA -0.099 4.221 4.320 0.000 0.000 0.219 206 A C 1.843 179.413 177.584 -0.023 0.000 1.156 206 A CA 1.947 53.847 52.037 -0.228 0.000 0.671 206 A CB -0.876 17.970 19.000 -0.258 0.000 0.794 206 A HN 0.369 nan 8.150 nan 0.000 0.459 207 S N -2.431 113.305 115.700 0.060 0.000 2.960 207 S HA 0.258 4.728 4.470 0.000 0.000 0.256 207 S C 0.263 174.914 174.600 0.086 0.000 1.017 207 S CA 0.597 58.880 58.200 0.137 0.000 1.144 207 S CB -0.626 62.720 63.200 0.243 0.000 1.109 207 S HN 0.918 nan 8.310 nan 0.000 0.638 208 S N 1.815 117.537 115.700 0.037 0.000 3.310 208 S HA -0.127 4.343 4.470 0.000 0.000 0.381 208 S C 0.240 174.857 174.600 0.029 0.000 0.908 208 S CA 0.830 59.038 58.200 0.014 0.000 1.333 208 S CB -2.618 60.585 63.200 0.006 0.000 0.931 208 S HN 1.332 nan 8.310 nan 0.000 0.570 209 T N -2.376 112.204 114.554 0.044 0.000 3.542 209 T HA 0.426 4.776 4.350 0.000 0.000 0.276 209 T C -0.559 174.141 174.700 -0.001 0.000 1.412 209 T CA -0.815 61.301 62.100 0.026 0.000 1.664 209 T CB 0.597 69.486 68.868 0.035 0.000 0.863 209 T HN 0.591 nan 8.240 nan 0.000 0.661 210 K N 2.390 122.780 120.400 -0.018 0.000 2.339 210 K HA 0.488 4.808 4.320 0.000 0.000 0.286 210 K C -0.066 176.506 176.600 -0.046 0.000 1.050 210 K CA -0.478 55.785 56.287 -0.039 0.000 0.956 210 K CB 0.597 33.072 32.500 -0.041 0.000 0.990 210 K HN 0.529 nan 8.250 nan 0.000 0.475 211 V N 0.600 120.475 119.914 -0.066 0.000 2.925 211 V HA 0.522 4.642 4.120 0.000 0.000 0.311 211 V C -1.171 174.872 176.094 -0.084 0.000 1.104 211 V CA -1.008 61.252 62.300 -0.066 0.000 0.954 211 V CB 1.989 33.771 31.823 -0.067 0.000 1.022 211 V HN 0.711 nan 8.190 nan 0.000 0.427 212 D N 1.973 122.334 120.400 -0.066 0.000 2.385 212 D HA 0.792 5.432 4.640 0.000 0.000 0.254 212 D C -0.697 175.570 176.300 -0.055 0.000 1.053 212 D CA -0.255 53.703 54.000 -0.071 0.000 0.992 212 D CB 1.738 42.514 40.800 -0.041 0.000 1.145 212 D HN 0.809 nan 8.370 nan 0.000 0.523 213 K N 0.673 121.045 120.400 -0.047 0.000 2.664 213 K HA 0.152 4.472 4.320 0.000 0.000 0.298 213 K C -1.242 175.387 176.600 0.047 0.000 1.152 213 K CA -0.465 55.820 56.287 -0.004 0.000 1.038 213 K CB 0.733 33.220 32.500 -0.022 0.000 1.342 213 K HN 0.233 nan 8.250 nan 0.000 0.496 214 K N 4.212 124.661 120.400 0.082 0.000 2.355 214 K HA 0.251 4.571 4.320 0.000 0.000 0.270 214 K C -0.338 176.379 176.600 0.194 0.000 1.003 214 K CA -0.290 56.080 56.287 0.138 0.000 0.957 214 K CB 0.504 33.074 32.500 0.117 0.000 0.939 214 K HN 0.510 nan 8.250 nan 0.000 0.482 215 I N 6.331 127.073 120.570 0.287 0.000 2.371 215 I HA 0.135 4.305 4.170 0.000 0.000 0.282 215 I C -0.146 176.301 176.117 0.549 0.000 1.031 215 I CA -0.669 60.845 61.300 0.356 0.000 1.180 215 I CB 0.571 38.764 38.000 0.322 0.000 1.336 215 I HN 0.355 nan 8.210 nan 0.000 0.467 216 V N 5.476 125.627 119.914 0.395 0.000 2.850 216 V HA 0.711 4.831 4.120 0.000 0.000 0.315 216 V C -2.265 173.998 176.094 0.283 0.000 1.064 216 V CA -2.035 60.424 62.300 0.266 0.000 0.979 216 V CB 1.328 33.194 31.823 0.070 0.000 1.039 216 V HN 0.475 nan 8.190 nan 0.000 0.452 217 P HA 0.190 nan 4.420 nan 0.000 0.269 217 P C -0.612 176.739 177.300 0.086 0.000 1.217 217 P CA -0.223 62.914 63.100 0.062 0.000 0.783 217 P CB 0.580 32.121 31.700 -0.264 0.000 0.898 218 R N 1.251 121.822 120.500 0.119 0.000 2.438 218 R HA 0.147 4.487 4.340 0.000 0.000 0.287 218 R C 0.645 176.969 176.300 0.039 0.000 1.077 218 R CA -0.236 55.912 56.100 0.080 0.000 1.034 218 R CB 0.036 30.387 30.300 0.085 0.000 0.993 218 R HN 0.555 nan 8.270 nan 0.000 0.459 219 D N 0.000 120.417 120.400 0.028 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.007 54.000 0.012 0.000 0.868 219 D CB 0.000 40.806 40.800 0.011 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683