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 3km6_1_B DATA FIRST_RESID 1 DATA SEQUENCE PPYTVVYFPV RGRCAALRML LADQGQSWKE EVVTVETWQE GSLKASSLYG DATA SEQUENCE QLPKFQDGDL TLYQSNTILR HLGRTLGLYG KDQQEAALVD MVNDGVEDLR DATA SEQUENCE CKYISLIVTN YEAGKDDYVK ALPGQLKPFE TLLSQNQGGK TFIVGDQISF DATA SEQUENCE ADYNLLDLLL IHEVLAPGCL DAFPLLSAYV GRLSARPKLK AFLASPEYVN DATA SEQUENCE LPINGNGKQ 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 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.101 177.300 -0.332 0.000 1.155 1 P CA 0.000 62.671 63.100 -0.714 0.000 0.800 1 P CB 0.000 31.252 31.700 -0.747 0.000 0.726 2 P HA 0.203 nan 4.420 nan 0.000 0.269 2 P C -1.123 175.978 177.300 -0.333 0.000 1.209 2 P CA 0.142 63.078 63.100 -0.275 0.000 0.776 2 P CB 0.384 32.006 31.700 -0.129 0.000 0.876 3 Y N -0.062 120.206 120.300 -0.052 0.000 2.320 3 Y HA 0.390 4.942 4.550 0.003 0.000 0.334 3 Y C 0.937 176.765 175.900 -0.120 0.000 1.055 3 Y CA -0.126 57.868 58.100 -0.176 0.000 1.143 3 Y CB 1.283 39.758 38.460 0.024 0.000 1.193 3 Y HN 0.206 nan 8.280 nan 0.000 0.477 4 T N 3.085 117.533 114.554 -0.176 0.000 2.879 4 T HA 0.452 4.804 4.350 0.003 0.000 0.290 4 T C -0.894 173.757 174.700 -0.080 0.000 0.993 4 T CA -0.695 61.380 62.100 -0.042 0.000 0.975 4 T CB 1.154 69.983 68.868 -0.066 0.000 0.981 4 T HN 0.264 nan 8.240 nan 0.000 0.439 5 V N 3.945 123.969 119.914 0.183 0.000 2.383 5 V HA 0.423 4.545 4.120 0.003 0.000 0.275 5 V C -0.106 176.082 176.094 0.156 0.000 1.036 5 V CA -0.613 61.819 62.300 0.221 0.000 0.889 5 V CB 1.412 33.401 31.823 0.277 0.000 0.985 5 V HN 0.723 nan 8.190 nan 0.000 0.459 6 V N 6.412 126.388 119.914 0.103 0.000 2.357 6 V HA 0.589 4.711 4.120 0.003 0.000 0.284 6 V C -0.776 175.380 176.094 0.102 0.000 1.018 6 V CA -0.506 61.839 62.300 0.074 0.000 0.841 6 V CB 1.031 32.872 31.823 0.030 0.000 0.991 6 V HN 0.767 nan 8.190 nan 0.000 0.437 7 Y N 4.086 124.302 120.300 -0.140 0.000 2.713 7 Y HA 0.619 5.171 4.550 0.003 0.000 0.335 7 Y C -0.666 175.054 175.900 -0.301 0.000 1.222 7 Y CA -2.142 55.807 58.100 -0.253 0.000 1.061 7 Y CB 1.448 39.875 38.460 -0.056 0.000 1.314 7 Y HN 0.491 nan 8.280 nan 0.000 0.453 8 F N 3.991 123.586 119.950 -0.593 0.000 2.539 8 F HA 0.260 4.788 4.527 0.001 0.000 0.340 8 F C -1.549 174.058 175.800 -0.320 0.000 1.185 8 F CA -1.492 56.199 58.000 -0.516 0.000 1.333 8 F CB -0.064 38.520 39.000 -0.694 0.000 1.152 8 F HN 0.188 nan 8.300 nan 0.000 0.602 9 P HA 0.114 nan 4.420 nan 0.000 0.231 9 P C -0.846 176.457 177.300 0.006 0.000 1.756 9 P CA 0.339 63.456 63.100 0.029 0.000 0.990 9 P CB -0.277 31.440 31.700 0.028 0.000 1.973 10 V N -1.551 118.373 119.914 0.016 0.000 3.188 10 V HA 0.466 4.588 4.120 0.003 0.000 0.305 10 V C 1.237 177.432 176.094 0.168 0.000 1.232 10 V CA -1.177 61.142 62.300 0.031 0.000 1.043 10 V CB 2.424 34.227 31.823 -0.034 0.000 1.068 10 V HN -0.062 nan 8.190 nan 0.000 0.439 11 R N 1.405 121.974 120.500 0.115 0.000 2.056 11 R HA 0.284 4.626 4.340 0.003 0.000 0.227 11 R C 1.686 178.144 176.300 0.262 0.000 1.149 11 R CA 1.421 57.610 56.100 0.149 0.000 0.937 11 R CB -0.868 29.433 30.300 0.001 0.000 0.835 11 R HN 1.501 nan 8.270 nan 0.000 0.430 12 G N 1.098 110.029 108.800 0.218 0.000 2.652 12 G HA2 -0.406 3.556 3.960 0.003 0.000 0.318 12 G HA3 -0.406 3.556 3.960 0.003 0.000 0.318 12 G C 0.520 175.536 174.900 0.194 0.000 1.295 12 G CA 0.858 46.121 45.100 0.272 0.000 0.999 12 G HN 0.411 nan 8.290 nan 0.000 0.548 13 R N -0.712 119.900 120.500 0.187 0.000 2.313 13 R HA 0.191 4.533 4.340 0.003 0.000 0.199 13 R C 1.950 178.115 176.300 -0.226 0.000 0.958 13 R CA 0.809 56.895 56.100 -0.024 0.000 1.047 13 R CB -0.316 29.981 30.300 -0.005 0.000 0.955 13 R HN 0.412 nan 8.270 nan 0.000 0.481 14 C N -0.783 118.342 119.300 -0.291 0.000 2.926 14 C HA 0.283 4.745 4.460 0.003 0.000 0.272 14 C C 2.501 177.439 174.990 -0.086 0.000 1.249 14 C CA -0.177 58.667 59.018 -0.290 0.000 1.691 14 C CB -0.011 27.500 27.740 -0.381 0.000 1.983 14 C HN 0.522 nan 8.230 nan 0.000 0.615 15 A N 1.526 124.372 122.820 0.043 0.000 1.892 15 A HA -0.105 4.217 4.320 0.003 0.000 0.218 15 A C 2.362 179.999 177.584 0.087 0.000 1.188 15 A CA 2.387 54.523 52.037 0.164 0.000 0.631 15 A CB -0.903 18.217 19.000 0.201 0.000 0.822 15 A HN 0.569 nan 8.150 nan 0.000 0.447 16 A N 0.028 122.848 122.820 0.001 0.000 1.873 16 A HA 0.025 4.347 4.320 0.003 0.000 0.215 16 A C 2.133 179.605 177.584 -0.187 0.000 1.186 16 A CA 1.780 53.800 52.037 -0.029 0.000 0.616 16 A CB -0.800 18.196 19.000 -0.007 0.000 0.823 16 A HN 1.102 nan 8.150 nan 0.000 0.442 17 L N -1.851 119.199 121.223 -0.288 0.000 2.141 17 L HA 0.057 4.399 4.340 0.003 0.000 0.209 17 L C 2.119 178.590 176.870 -0.665 0.000 1.094 17 L CA 1.861 56.411 54.840 -0.483 0.000 0.763 17 L CB -0.707 41.027 42.059 -0.542 0.000 0.908 17 L HN 0.171 nan 8.230 nan 0.000 0.437 18 R N -0.273 119.888 120.500 -0.565 0.000 2.075 18 R HA 0.034 4.376 4.340 0.003 0.000 0.232 18 R C 2.294 178.051 176.300 -0.905 0.000 1.126 18 R CA 1.938 57.574 56.100 -0.773 0.000 0.963 18 R CB -0.457 29.754 30.300 -0.148 0.000 0.858 18 R HN 0.410 nan 8.270 nan 0.000 0.435 19 M N 0.463 119.722 119.600 -0.568 0.000 2.117 19 M HA -0.167 4.315 4.480 0.003 0.000 0.262 19 M C 2.394 178.277 176.300 -0.694 0.000 1.065 19 M CA 1.457 56.460 55.300 -0.495 0.000 1.114 19 M CB -0.357 32.218 32.600 -0.042 0.000 1.361 19 M HN 0.243 nan 8.290 nan 0.000 0.408 20 L N 0.738 121.370 121.223 -0.985 0.000 1.989 20 L HA -0.248 4.094 4.340 0.003 0.000 0.211 20 L C 2.254 178.596 176.870 -0.880 0.000 1.071 20 L CA 1.554 55.490 54.840 -1.507 0.000 0.749 20 L CB -0.225 41.138 42.059 -1.161 0.000 0.890 20 L HN 0.265 nan 8.230 nan 0.000 0.431 21 L N -0.263 120.482 121.223 -0.796 0.000 2.046 21 L HA -0.189 4.153 4.340 0.003 0.000 0.208 21 L C 2.868 179.562 176.870 -0.293 0.000 1.077 21 L CA 1.156 55.631 54.840 -0.609 0.000 0.747 21 L CB -0.798 40.706 42.059 -0.924 0.000 0.896 21 L HN 0.386 nan 8.230 nan 0.000 0.432 22 A N -0.087 122.536 122.820 -0.328 0.000 1.877 22 A HA -0.306 4.016 4.320 0.003 0.000 0.216 22 A C 1.985 179.520 177.584 -0.081 0.000 1.186 22 A CA 2.259 54.236 52.037 -0.099 0.000 0.620 22 A CB -0.732 18.038 19.000 -0.384 0.000 0.822 22 A HN 0.427 nan 8.150 nan 0.000 0.443 23 D N -1.041 119.264 120.400 -0.159 0.000 2.178 23 D HA -0.111 4.531 4.640 0.003 0.000 0.201 23 D C 1.711 177.998 176.300 -0.021 0.000 0.980 23 D CA 0.977 54.959 54.000 -0.030 0.000 0.842 23 D CB -0.016 40.840 40.800 0.095 0.000 0.948 23 D HN 0.308 nan 8.370 nan 0.000 0.472 24 Q N -0.577 119.166 119.800 -0.095 0.000 2.415 24 Q HA 0.189 4.531 4.340 0.003 0.000 0.206 24 Q C 1.278 177.275 176.000 -0.004 0.000 0.946 24 Q CA 0.692 56.464 55.803 -0.052 0.000 0.951 24 Q CB 0.476 29.150 28.738 -0.106 0.000 1.026 24 Q HN 0.400 nan 8.270 nan 0.000 0.510 25 G N 1.027 109.837 108.800 0.017 0.000 2.143 25 G HA2 -0.225 3.737 3.960 0.003 0.000 0.248 25 G HA3 -0.225 3.737 3.960 0.003 0.000 0.248 25 G C 0.036 174.988 174.900 0.087 0.000 0.991 25 G CA 0.004 45.135 45.100 0.051 0.000 0.689 25 G HN 0.223 nan 8.290 nan 0.000 0.522 26 Q N 0.474 120.342 119.800 0.114 0.000 2.230 26 Q HA 0.609 4.951 4.340 0.003 0.000 0.248 26 Q C 0.627 176.823 176.000 0.327 0.000 0.915 26 Q CA 0.301 56.232 55.803 0.214 0.000 0.900 26 Q CB 1.745 30.601 28.738 0.196 0.000 1.229 26 Q HN 0.765 nan 8.270 nan 0.000 0.439 27 S N 0.839 116.730 115.700 0.317 0.000 2.651 27 S HA 0.807 5.279 4.470 0.003 0.000 0.291 27 S C -0.843 174.053 174.600 0.494 0.000 1.141 27 S CA -0.652 57.708 58.200 0.267 0.000 1.027 27 S CB 1.063 64.311 63.200 0.080 0.000 1.043 27 S HN 0.662 nan 8.310 nan 0.000 0.530 28 W N 0.423 121.787 121.300 0.106 0.000 3.146 28 W HA 0.641 5.303 4.660 0.003 0.000 0.319 28 W C -1.524 175.038 176.519 0.072 0.000 1.258 28 W CA -0.982 56.436 57.345 0.121 0.000 1.189 28 W CB 0.843 30.391 29.460 0.147 0.000 1.412 28 W HN 0.828 nan 8.180 nan 0.000 0.567 29 K N 1.845 122.342 120.400 0.162 0.000 2.172 29 K HA 0.260 4.582 4.320 0.003 0.000 0.276 29 K C -0.462 176.251 176.600 0.188 0.000 1.013 29 K CA -0.334 55.984 56.287 0.052 0.000 0.913 29 K CB 1.096 33.623 32.500 0.045 0.000 1.055 29 K HN 0.464 nan 8.250 nan 0.000 0.461 30 E N 3.155 123.416 120.200 0.100 0.000 2.146 30 E HA 0.076 4.428 4.350 0.003 0.000 0.282 30 E C -1.079 175.588 176.600 0.111 0.000 0.989 30 E CA -0.344 56.163 56.400 0.179 0.000 0.799 30 E CB 1.686 31.483 29.700 0.163 0.000 1.088 30 E HN 0.519 nan 8.360 nan 0.000 0.397 31 E N 2.319 122.588 120.200 0.114 0.000 2.113 31 E HA 0.251 4.603 4.350 0.003 0.000 0.273 31 E C -1.246 175.394 176.600 0.066 0.000 0.924 31 E CA -0.623 55.820 56.400 0.071 0.000 0.764 31 E CB 1.041 30.771 29.700 0.051 0.000 1.104 31 E HN 0.090 nan 8.360 nan 0.000 0.406 32 V N 5.421 125.367 119.914 0.053 0.000 2.406 32 V HA 0.281 4.403 4.120 0.003 0.000 0.272 32 V C -0.332 175.773 176.094 0.019 0.000 1.043 32 V CA -0.741 61.583 62.300 0.040 0.000 0.915 32 V CB 1.441 33.293 31.823 0.049 0.000 0.988 32 V HN 0.525 nan 8.190 nan 0.000 0.466 33 V N 4.975 124.867 119.914 -0.037 0.000 2.347 33 V HA 0.367 4.489 4.120 0.003 0.000 0.280 33 V C 0.628 176.771 176.094 0.083 0.000 1.021 33 V CA -0.522 61.766 62.300 -0.020 0.000 0.847 33 V CB 1.680 33.400 31.823 -0.172 0.000 0.990 33 V HN 1.023 nan 8.190 nan 0.000 0.444 34 T N 1.863 116.505 114.554 0.146 0.000 2.828 34 T HA 0.329 4.681 4.350 0.003 0.000 0.290 34 T C 1.331 176.199 174.700 0.280 0.000 1.019 34 T CA -0.490 61.717 62.100 0.178 0.000 1.031 34 T CB 1.540 70.476 68.868 0.114 0.000 1.001 34 T HN 0.154 nan 8.240 nan 0.000 0.531 35 V N 1.789 121.827 119.914 0.207 0.000 2.282 35 V HA -0.197 3.925 4.120 0.003 0.000 0.249 35 V C 2.749 178.977 176.094 0.224 0.000 1.057 35 V CA 2.325 64.742 62.300 0.195 0.000 1.032 35 V CB -1.094 30.758 31.823 0.049 0.000 0.645 35 V HN 0.937 nan 8.190 nan 0.000 0.447 36 E N -0.081 120.208 120.200 0.149 0.000 2.058 36 E HA -0.203 4.149 4.350 0.003 0.000 0.194 36 E C 2.277 178.961 176.600 0.141 0.000 0.997 36 E CA 2.089 58.560 56.400 0.119 0.000 0.801 36 E CB -0.595 29.152 29.700 0.078 0.000 0.746 36 E HN 0.596 nan 8.360 nan 0.000 0.450 37 T N 0.222 114.877 114.554 0.169 0.000 2.708 37 T HA -0.187 4.165 4.350 0.003 0.000 0.266 37 T C 1.293 176.133 174.700 0.234 0.000 1.037 37 T CA 1.064 63.265 62.100 0.169 0.000 1.146 37 T CB -0.441 68.525 68.868 0.163 0.000 0.865 37 T HN 0.386 nan 8.240 nan 0.000 0.435 38 W N 1.889 123.261 121.300 0.119 0.000 2.335 38 W HA -0.197 4.466 4.660 0.006 0.000 0.311 38 W C 2.004 178.588 176.519 0.109 0.000 1.213 38 W CA 1.304 58.743 57.345 0.157 0.000 1.274 38 W CB -0.209 29.455 29.460 0.340 0.000 1.148 38 W HN 0.361 nan 8.180 nan 0.000 0.498 39 Q N -0.142 119.762 119.800 0.173 0.000 2.437 39 Q HA -0.209 4.133 4.340 0.003 0.000 0.210 39 Q C 2.017 177.995 176.000 -0.037 0.000 0.972 39 Q CA 1.009 56.828 55.803 0.026 0.000 0.903 39 Q CB -0.307 28.480 28.738 0.081 0.000 0.967 39 Q HN 0.283 nan 8.270 nan 0.000 0.486 40 E N -0.122 120.066 120.200 -0.021 0.000 2.204 40 E HA -0.157 4.195 4.350 0.003 0.000 0.194 40 E C 1.266 177.810 176.600 -0.093 0.000 0.989 40 E CA 1.287 57.666 56.400 -0.036 0.000 0.824 40 E CB 0.133 29.831 29.700 -0.002 0.000 0.756 40 E HN 0.445 nan 8.360 nan 0.000 0.477 41 G N -0.265 108.425 108.800 -0.184 0.000 2.279 41 G HA2 -0.309 3.653 3.960 0.003 0.000 0.223 41 G HA3 -0.309 3.653 3.960 0.003 0.000 0.223 41 G C 1.415 176.180 174.900 -0.226 0.000 1.015 41 G CA 0.685 45.641 45.100 -0.241 0.000 0.621 41 G HN 0.339 nan 8.290 nan 0.000 0.506 42 S N 0.265 115.880 115.700 -0.141 0.000 2.356 42 S HA -0.000 4.472 4.470 0.003 0.000 0.223 42 S C 2.174 176.723 174.600 -0.085 0.000 1.032 42 S CA 1.614 59.761 58.200 -0.090 0.000 1.005 42 S CB -0.254 62.922 63.200 -0.040 0.000 0.867 42 S HN 0.560 nan 8.310 nan 0.000 0.449 43 L N 2.069 123.249 121.223 -0.071 0.000 2.056 43 L HA 0.005 4.347 4.340 0.003 0.000 0.207 43 L C 2.265 179.093 176.870 -0.070 0.000 1.078 43 L CA 1.732 56.580 54.840 0.014 0.000 0.749 43 L CB -0.494 41.665 42.059 0.168 0.000 0.901 43 L HN 0.194 nan 8.230 nan 0.000 0.433 44 K N -0.579 119.543 120.400 -0.463 0.000 2.009 44 K HA -0.212 4.110 4.320 0.003 0.000 0.210 44 K C 2.008 178.481 176.600 -0.211 0.000 1.049 44 K CA 1.557 57.486 56.287 -0.597 0.000 0.929 44 K CB -0.323 31.499 32.500 -1.131 0.000 0.714 44 K HN 0.390 nan 8.250 nan 0.000 0.440 45 A N 0.834 123.535 122.820 -0.198 0.000 1.940 45 A HA -0.180 4.142 4.320 0.003 0.000 0.219 45 A C 2.115 179.652 177.584 -0.078 0.000 1.176 45 A CA 2.337 54.304 52.037 -0.117 0.000 0.631 45 A CB -0.788 18.149 19.000 -0.105 0.000 0.814 45 A HN 0.595 nan 8.150 nan 0.000 0.446 46 S N -0.693 114.976 115.700 -0.052 0.000 2.562 46 S HA 0.124 4.596 4.470 0.003 0.000 0.221 46 S C 0.723 175.310 174.600 -0.021 0.000 0.975 46 S CA 0.484 58.672 58.200 -0.020 0.000 0.918 46 S CB -0.382 62.828 63.200 0.017 0.000 0.772 46 S HN 0.300 nan 8.310 nan 0.000 0.531 47 S N 2.133 117.813 115.700 -0.034 0.000 2.548 47 S HA 0.335 4.807 4.470 0.003 0.000 0.277 47 S C 0.925 175.232 174.600 -0.488 0.000 1.315 47 S CA -0.554 57.527 58.200 -0.198 0.000 1.050 47 S CB 1.297 64.551 63.200 0.089 0.000 0.918 47 S HN 0.401 nan 8.310 nan 0.000 0.497 48 L N 3.291 123.866 121.223 -1.081 0.000 1.990 48 L HA -0.146 4.196 4.340 0.003 0.000 0.213 48 L C 0.838 177.320 176.870 -0.646 0.000 1.072 48 L CA 2.161 56.479 54.840 -0.869 0.000 0.755 48 L CB -0.463 40.944 42.059 -1.087 0.000 0.889 48 L HN 0.806 nan 8.230 nan 0.000 0.432 49 Y N -0.593 119.549 120.300 -0.263 0.000 2.636 49 Y HA 0.482 5.032 4.550 0.000 0.000 0.260 49 Y C 1.532 177.439 175.900 0.011 0.000 1.177 49 Y CA -0.169 57.885 58.100 -0.076 0.000 1.209 49 Y CB 0.029 38.477 38.460 -0.019 0.000 1.166 49 Y HN 0.246 nan 8.280 nan 0.000 0.531 50 G N 0.391 109.258 108.800 0.111 0.000 2.147 50 G HA2 -0.233 3.729 3.960 0.003 0.000 0.244 50 G HA3 -0.233 3.729 3.960 0.003 0.000 0.244 50 G C -0.052 175.122 174.900 0.456 0.000 1.005 50 G CA 0.060 45.275 45.100 0.192 0.000 0.713 50 G HN 0.391 nan 8.290 nan 0.000 0.515 51 Q N -1.318 118.755 119.800 0.455 0.000 2.501 51 Q HA 0.743 5.085 4.340 0.003 0.000 0.288 51 Q C -0.342 175.886 176.000 0.380 0.000 1.051 51 Q CA -0.953 55.128 55.803 0.464 0.000 0.788 51 Q CB 2.099 31.038 28.738 0.334 0.000 1.469 51 Q HN 0.241 nan 8.270 nan 0.000 0.416 52 L N 1.580 122.915 121.223 0.186 0.000 2.322 52 L HA 0.621 4.963 4.340 0.003 0.000 0.269 52 L C -2.149 174.885 176.870 0.274 0.000 1.012 52 L CA -2.100 52.834 54.840 0.158 0.000 0.815 52 L CB 1.329 43.261 42.059 -0.211 0.000 1.295 52 L HN 0.410 nan 8.230 nan 0.000 0.438 53 P HA 0.134 nan 4.420 nan 0.000 0.274 53 P C -1.409 175.936 177.300 0.076 0.000 1.231 53 P CA -0.410 62.696 63.100 0.011 0.000 0.790 53 P CB 1.141 32.673 31.700 -0.281 0.000 0.951 54 K N 1.865 122.276 120.400 0.018 0.000 2.221 54 K HA 0.500 4.822 4.320 0.003 0.000 0.258 54 K C -1.784 174.775 176.600 -0.069 0.000 0.944 54 K CA -0.680 55.492 56.287 -0.192 0.000 0.823 54 K CB 0.861 33.271 32.500 -0.151 0.000 1.113 54 K HN 0.313 nan 8.250 nan 0.000 0.431 55 F N 2.822 122.582 119.950 -0.316 0.000 2.529 55 F HA 0.315 4.843 4.527 0.002 0.000 0.320 55 F C -0.976 174.731 175.800 -0.156 0.000 1.118 55 F CA -0.518 57.371 58.000 -0.186 0.000 0.915 55 F CB 2.145 41.042 39.000 -0.171 0.000 1.161 55 F HN 0.521 nan 8.300 nan 0.000 0.445 56 Q N 3.794 123.231 119.800 -0.605 0.000 2.293 56 Q HA 0.329 4.671 4.340 0.003 0.000 0.261 56 Q C -1.723 173.931 176.000 -0.577 0.000 0.960 56 Q CA -0.350 55.190 55.803 -0.438 0.000 0.882 56 Q CB 1.419 29.997 28.738 -0.267 0.000 1.275 56 Q HN 0.544 nan 8.270 nan 0.000 0.445 57 D N 3.402 123.643 120.400 -0.264 0.000 2.408 57 D HA 0.457 5.099 4.640 0.003 0.000 0.261 57 D C 0.534 176.771 176.300 -0.105 0.000 1.190 57 D CA 0.714 54.649 54.000 -0.109 0.000 0.910 57 D CB 0.207 41.163 40.800 0.260 0.000 1.097 57 D HN 0.693 nan 8.370 nan 0.000 0.522 58 G N 4.682 113.385 108.800 -0.163 0.000 2.596 58 G HA2 -0.360 3.602 3.960 0.003 0.000 0.304 58 G HA3 -0.360 3.602 3.960 0.003 0.000 0.304 58 G C 0.705 175.553 174.900 -0.086 0.000 1.189 58 G CA 0.681 45.712 45.100 -0.116 0.000 0.986 58 G HN 0.594 nan 8.290 nan 0.000 0.548 59 D N 0.517 120.882 120.400 -0.058 0.000 2.339 59 D HA 0.359 5.001 4.640 0.003 0.000 0.217 59 D C 0.932 177.206 176.300 -0.044 0.000 1.050 59 D CA 0.143 54.116 54.000 -0.046 0.000 0.856 59 D CB 0.156 40.937 40.800 -0.032 0.000 0.922 59 D HN 0.543 nan 8.370 nan 0.000 0.518 60 L N 1.221 122.414 121.223 -0.050 0.000 2.265 60 L HA 0.414 4.756 4.340 0.003 0.000 0.288 60 L C -0.638 176.183 176.870 -0.082 0.000 1.058 60 L CA 0.019 54.825 54.840 -0.056 0.000 0.809 60 L CB 1.489 43.511 42.059 -0.061 0.000 1.179 60 L HN -0.184 nan 8.230 nan 0.000 0.429 61 T N 6.595 121.106 114.554 -0.072 0.000 2.767 61 T HA 0.587 4.939 4.350 0.003 0.000 0.284 61 T C -0.216 174.414 174.700 -0.116 0.000 0.973 61 T CA -0.312 61.719 62.100 -0.116 0.000 0.996 61 T CB 0.636 69.453 68.868 -0.086 0.000 0.927 61 T HN 0.423 nan 8.240 nan 0.000 0.456 62 L N 3.069 124.189 121.223 -0.172 0.000 2.354 62 L HA 0.659 5.001 4.340 0.003 0.000 0.269 62 L C -1.057 175.622 176.870 -0.317 0.000 1.005 62 L CA -1.166 53.607 54.840 -0.112 0.000 0.819 62 L CB 1.596 43.638 42.059 -0.029 0.000 1.311 62 L HN 0.624 nan 8.230 nan 0.000 0.423 63 Y N -0.060 120.288 120.300 0.080 0.000 2.630 63 Y HA 0.516 5.070 4.550 0.007 0.000 0.337 63 Y C -0.613 175.351 175.900 0.107 0.000 1.051 63 Y CA -0.771 57.398 58.100 0.116 0.000 1.121 63 Y CB 1.540 40.100 38.460 0.166 0.000 1.299 63 Y HN 0.438 nan 8.280 nan 0.000 0.498 64 Q N 0.080 120.033 119.800 0.255 0.000 2.804 64 Q HA -0.127 4.215 4.340 0.003 0.000 0.164 64 Q C 0.709 176.707 176.000 -0.005 0.000 1.455 64 Q CA 0.567 56.443 55.803 0.122 0.000 0.430 64 Q CB -0.835 27.978 28.738 0.125 0.000 0.615 64 Q HN 1.007 nan 8.270 nan 0.000 0.320 65 S N 1.536 117.210 115.700 -0.044 0.000 2.382 65 S HA -0.209 4.263 4.470 0.003 0.000 0.228 65 S C 1.094 175.605 174.600 -0.147 0.000 1.027 65 S CA 1.812 59.933 58.200 -0.132 0.000 0.991 65 S CB -0.087 63.037 63.200 -0.126 0.000 0.823 65 S HN 0.655 nan 8.310 nan 0.000 0.469 66 N N 0.918 119.565 118.700 -0.088 0.000 2.331 66 N HA 0.030 4.772 4.740 0.003 0.000 0.180 66 N C 1.585 177.004 175.510 -0.151 0.000 1.019 66 N CA 1.294 54.285 53.050 -0.098 0.000 0.881 66 N CB -0.352 38.120 38.487 -0.025 0.000 0.972 66 N HN 0.386 nan 8.380 nan 0.000 0.435 67 T N 0.994 115.487 114.554 -0.101 0.000 2.746 67 T HA -0.033 4.319 4.350 0.003 0.000 0.267 67 T C 1.869 176.474 174.700 -0.159 0.000 1.039 67 T CA 0.838 62.883 62.100 -0.091 0.000 1.142 67 T CB -0.200 68.663 68.868 -0.008 0.000 0.866 67 T HN 0.161 nan 8.240 nan 0.000 0.444 68 I N 0.821 121.252 120.570 -0.233 0.000 2.163 68 I HA -0.166 4.006 4.170 0.003 0.000 0.243 68 I C 2.295 178.154 176.117 -0.430 0.000 1.085 68 I CA 1.247 62.304 61.300 -0.405 0.000 1.347 68 I CB -0.517 37.091 38.000 -0.654 0.000 1.044 68 I HN 0.179 nan 8.210 nan 0.000 0.408 69 L N 0.092 121.066 121.223 -0.416 0.000 2.013 69 L HA -0.252 4.090 4.340 0.003 0.000 0.212 69 L C 2.816 179.215 176.870 -0.784 0.000 1.073 69 L CA 1.621 56.181 54.840 -0.467 0.000 0.753 69 L CB -0.590 41.301 42.059 -0.280 0.000 0.890 69 L HN 0.170 nan 8.230 nan 0.000 0.432 70 R N -1.425 118.553 120.500 -0.869 0.000 2.092 70 R HA -0.194 4.148 4.340 0.003 0.000 0.231 70 R C 2.334 178.441 176.300 -0.322 0.000 1.119 70 R CA 1.343 56.900 56.100 -0.906 0.000 0.970 70 R CB -0.372 29.654 30.300 -0.457 0.000 0.864 70 R HN 0.389 nan 8.270 nan 0.000 0.440 71 H N 0.857 119.757 119.070 -0.283 0.000 2.293 71 H HA -0.048 4.510 4.556 0.004 0.000 0.300 71 H C 1.844 177.102 175.328 -0.118 0.000 1.082 71 H CA 1.709 57.676 56.048 -0.135 0.000 1.308 71 H CB -0.241 29.460 29.762 -0.101 0.000 1.375 71 H HN 0.046 nan 8.280 nan 0.000 0.495 72 L N -0.557 120.468 121.223 -0.330 0.000 2.083 72 L HA -0.068 4.274 4.340 0.003 0.000 0.209 72 L C 2.826 179.562 176.870 -0.223 0.000 1.083 72 L CA 1.093 55.726 54.840 -0.345 0.000 0.752 72 L CB -0.788 41.031 42.059 -0.399 0.000 0.899 72 L HN 0.498 nan 8.230 nan 0.000 0.433 73 G N -0.371 108.307 108.800 -0.203 0.000 2.418 73 G HA2 -0.265 3.697 3.960 0.003 0.000 0.217 73 G HA3 -0.265 3.697 3.960 0.003 0.000 0.217 73 G C 1.766 176.752 174.900 0.142 0.000 1.158 73 G CA 0.582 45.684 45.100 0.003 0.000 0.771 73 G HN 0.226 nan 8.290 nan 0.000 0.545 74 R N 0.125 120.712 120.500 0.145 0.000 2.062 74 R HA -0.089 4.253 4.340 0.003 0.000 0.231 74 R C 2.997 179.305 176.300 0.013 0.000 1.136 74 R CA 2.055 58.243 56.100 0.146 0.000 0.948 74 R CB -0.496 29.864 30.300 0.100 0.000 0.845 74 R HN 0.491 nan 8.270 nan 0.000 0.430 75 T N -1.624 112.866 114.554 -0.106 0.000 2.951 75 T HA -0.004 4.348 4.350 0.003 0.000 0.268 75 T C 1.669 176.340 174.700 -0.049 0.000 1.073 75 T CA 0.773 62.808 62.100 -0.108 0.000 1.134 75 T CB 0.015 68.742 68.868 -0.234 0.000 0.884 75 T HN 0.202 nan 8.240 nan 0.000 0.479 76 L N 0.421 121.616 121.223 -0.047 0.000 2.640 76 L HA 0.449 4.791 4.340 0.003 0.000 0.230 76 L C 1.566 178.440 176.870 0.007 0.000 1.123 76 L CA 0.096 54.924 54.840 -0.020 0.000 0.900 76 L CB -0.155 41.874 42.059 -0.049 0.000 1.146 76 L HN 0.522 nan 8.230 nan 0.000 0.484 77 G N 1.599 110.419 108.800 0.033 0.000 2.256 77 G HA2 -0.256 3.706 3.960 0.003 0.000 0.272 77 G HA3 -0.256 3.706 3.960 0.003 0.000 0.272 77 G C 0.067 175.003 174.900 0.061 0.000 1.076 77 G CA -0.048 45.084 45.100 0.053 0.000 0.882 77 G HN 0.325 nan 8.290 nan 0.000 0.497 78 L N -0.953 120.332 121.223 0.104 0.000 3.096 78 L HA 0.441 4.783 4.340 0.003 0.000 0.272 78 L C 0.349 177.317 176.870 0.164 0.000 1.311 78 L CA -0.656 54.237 54.840 0.088 0.000 0.943 78 L CB 0.313 42.431 42.059 0.100 0.000 1.348 78 L HN 0.179 nan 8.230 nan 0.000 0.562 79 Y N 1.045 121.395 120.300 0.082 0.000 2.696 79 Y HA 0.516 5.068 4.550 0.003 0.000 0.255 79 Y C 0.970 176.892 175.900 0.038 0.000 1.103 79 Y CA -0.423 57.752 58.100 0.125 0.000 1.126 79 Y CB 0.739 39.302 38.460 0.172 0.000 1.197 79 Y HN 0.353 nan 8.280 nan 0.000 0.574 80 G N 1.508 110.402 108.800 0.157 0.000 2.828 80 G HA2 -0.306 3.656 3.960 0.003 0.000 0.463 80 G HA3 -0.306 3.656 3.960 0.003 0.000 0.463 80 G C 0.739 175.681 174.900 0.071 0.000 1.394 80 G CA -0.009 45.144 45.100 0.089 0.000 0.862 80 G HN 0.446 nan 8.290 nan 0.000 0.540 81 K N -0.497 119.929 120.400 0.043 0.000 2.334 81 K HA 0.314 4.636 4.320 0.003 0.000 0.195 81 K C 0.515 177.127 176.600 0.021 0.000 1.045 81 K CA 1.433 57.736 56.287 0.028 0.000 1.004 81 K CB 0.334 32.848 32.500 0.022 0.000 0.837 81 K HN 0.836 nan 8.250 nan 0.000 0.510 82 D N -0.825 119.588 120.400 0.021 0.000 2.752 82 D HA 0.036 4.678 4.640 0.003 0.000 0.313 82 D C 0.467 176.769 176.300 0.003 0.000 1.225 82 D CA -0.800 53.204 54.000 0.007 0.000 0.976 82 D CB 0.664 41.468 40.800 0.007 0.000 1.443 82 D HN -0.123 nan 8.370 nan 0.000 0.515 83 Q N -0.828 118.967 119.800 -0.009 0.000 2.084 83 Q HA -0.229 4.113 4.340 0.003 0.000 0.202 83 Q C 1.817 177.820 176.000 0.005 0.000 0.978 83 Q CA 1.740 57.532 55.803 -0.017 0.000 0.844 83 Q CB -0.047 28.679 28.738 -0.019 0.000 0.898 83 Q HN 0.619 nan 8.270 nan 0.000 0.426 84 Q N 0.865 120.671 119.800 0.011 0.000 2.084 84 Q HA -0.200 4.142 4.340 0.003 0.000 0.202 84 Q C 1.684 177.702 176.000 0.031 0.000 0.978 84 Q CA 1.301 57.115 55.803 0.018 0.000 0.844 84 Q CB 0.155 28.901 28.738 0.012 0.000 0.898 84 Q HN 0.367 nan 8.270 nan 0.000 0.426 85 E N -0.054 120.167 120.200 0.036 0.000 2.106 85 E HA -0.177 4.175 4.350 0.003 0.000 0.192 85 E C 1.983 178.637 176.600 0.091 0.000 0.984 85 E CA 0.727 57.156 56.400 0.048 0.000 0.806 85 E CB -0.139 29.588 29.700 0.044 0.000 0.750 85 E HN 0.497 nan 8.360 nan 0.000 0.458 86 A N 1.755 124.647 122.820 0.120 0.000 1.917 86 A HA -0.237 4.085 4.320 0.003 0.000 0.219 86 A C 2.416 180.139 177.584 0.233 0.000 1.182 86 A CA 2.033 54.212 52.037 0.237 0.000 0.633 86 A CB -0.679 18.329 19.000 0.013 0.000 0.819 86 A HN 0.312 nan 8.150 nan 0.000 0.448 87 A N -0.417 122.473 122.820 0.118 0.000 1.902 87 A HA -0.011 4.311 4.320 0.003 0.000 0.217 87 A C 2.165 179.795 177.584 0.077 0.000 1.181 87 A CA 1.486 53.581 52.037 0.096 0.000 0.623 87 A CB -0.568 18.464 19.000 0.053 0.000 0.818 87 A HN 0.499 nan 8.150 nan 0.000 0.443 88 L N -0.608 120.647 121.223 0.052 0.000 2.056 88 L HA -0.137 4.205 4.340 0.003 0.000 0.207 88 L C 2.498 179.366 176.870 -0.004 0.000 1.078 88 L CA 0.918 55.770 54.840 0.020 0.000 0.749 88 L CB -0.757 41.307 42.059 0.008 0.000 0.901 88 L HN 0.222 nan 8.230 nan 0.000 0.433 89 V N 0.005 119.912 119.914 -0.012 0.000 2.255 89 V HA -0.320 3.802 4.120 0.003 0.000 0.247 89 V C 2.216 178.230 176.094 -0.134 0.000 1.051 89 V CA 2.055 64.257 62.300 -0.163 0.000 1.018 89 V CB -0.540 31.131 31.823 -0.252 0.000 0.641 89 V HN 0.431 nan 8.190 nan 0.000 0.445 90 D N -0.658 119.787 120.400 0.075 0.000 2.123 90 D HA -0.234 4.408 4.640 0.003 0.000 0.196 90 D C 2.061 178.410 176.300 0.083 0.000 0.992 90 D CA 1.759 55.851 54.000 0.154 0.000 0.833 90 D CB -0.283 40.651 40.800 0.224 0.000 0.954 90 D HN 0.406 nan 8.370 nan 0.000 0.455 91 M N 0.288 119.920 119.600 0.054 0.000 2.117 91 M HA -0.168 4.314 4.480 0.003 0.000 0.262 91 M C 1.977 178.302 176.300 0.042 0.000 1.065 91 M CA 1.166 56.488 55.300 0.037 0.000 1.114 91 M CB 0.110 32.719 32.600 0.015 0.000 1.361 91 M HN -0.139 nan 8.290 nan 0.000 0.408 92 V N 0.832 120.764 119.914 0.030 0.000 2.295 92 V HA -0.284 3.838 4.120 0.003 0.000 0.246 92 V C 1.983 178.135 176.094 0.096 0.000 1.049 92 V CA 2.279 64.634 62.300 0.091 0.000 1.024 92 V CB -1.151 30.682 31.823 0.017 0.000 0.648 92 V HN 0.572 nan 8.190 nan 0.000 0.447 93 N N 0.209 118.913 118.700 0.007 0.000 2.166 93 N HA -0.177 4.565 4.740 0.003 0.000 0.186 93 N C 1.484 177.052 175.510 0.097 0.000 1.019 93 N CA 1.502 54.579 53.050 0.045 0.000 0.856 93 N CB -0.174 38.388 38.487 0.125 0.000 0.993 93 N HN 0.434 nan 8.380 nan 0.000 0.426 94 D N -0.868 119.592 120.400 0.100 0.000 2.117 94 D HA -0.057 4.585 4.640 0.003 0.000 0.197 94 D C 1.871 178.235 176.300 0.106 0.000 0.987 94 D CA 1.243 55.298 54.000 0.093 0.000 0.829 94 D CB -0.826 40.019 40.800 0.076 0.000 0.961 94 D HN 0.425 nan 8.370 nan 0.000 0.460 95 G N 0.678 109.561 108.800 0.137 0.000 2.418 95 G HA2 -0.216 3.746 3.960 0.003 0.000 0.217 95 G HA3 -0.216 3.746 3.960 0.003 0.000 0.217 95 G C 1.867 176.972 174.900 0.343 0.000 1.158 95 G CA 0.777 46.004 45.100 0.211 0.000 0.771 95 G HN 0.238 nan 8.290 nan 0.000 0.545 96 V N 0.920 120.985 119.914 0.251 0.000 2.343 96 V HA -0.169 3.953 4.120 0.003 0.000 0.247 96 V C 2.684 178.823 176.094 0.075 0.000 1.051 96 V CA 2.332 64.658 62.300 0.043 0.000 1.036 96 V CB -0.313 31.445 31.823 -0.109 0.000 0.654 96 V HN 0.500 nan 8.190 nan 0.000 0.451 97 E N 0.544 120.796 120.200 0.088 0.000 2.110 97 E HA -0.229 4.123 4.350 0.003 0.000 0.193 97 E C 1.746 178.409 176.600 0.104 0.000 0.988 97 E CA 1.645 58.096 56.400 0.085 0.000 0.804 97 E CB -0.352 29.392 29.700 0.074 0.000 0.745 97 E HN 0.586 nan 8.360 nan 0.000 0.458 98 D N -0.386 120.081 120.400 0.112 0.000 2.117 98 D HA -0.134 4.508 4.640 0.003 0.000 0.197 98 D C 1.802 178.187 176.300 0.142 0.000 0.987 98 D CA 0.827 54.892 54.000 0.109 0.000 0.829 98 D CB -0.293 40.559 40.800 0.088 0.000 0.961 98 D HN 0.215 nan 8.370 nan 0.000 0.460 99 L N 0.918 122.238 121.223 0.162 0.000 2.093 99 L HA -0.038 4.304 4.340 0.003 0.000 0.208 99 L C 2.235 179.277 176.870 0.286 0.000 1.085 99 L CA 1.461 56.423 54.840 0.203 0.000 0.755 99 L CB -0.449 41.702 42.059 0.154 0.000 0.904 99 L HN -0.126 nan 8.230 nan 0.000 0.435 100 R N -1.289 119.338 120.500 0.211 0.000 2.091 100 R HA -0.232 4.110 4.340 0.003 0.000 0.238 100 R C 2.604 179.060 176.300 0.260 0.000 1.136 100 R CA 1.924 58.155 56.100 0.218 0.000 0.959 100 R CB -0.947 29.424 30.300 0.118 0.000 0.856 100 R HN 0.614 nan 8.270 nan 0.000 0.437 101 C N 1.091 120.507 119.300 0.193 0.000 2.413 101 C HA -0.067 4.395 4.460 0.003 0.000 0.276 101 C C 2.333 177.437 174.990 0.189 0.000 1.248 101 C CA 1.182 60.298 59.018 0.163 0.000 1.742 101 C CB -0.666 27.145 27.740 0.118 0.000 2.017 101 C HN 0.500 nan 8.230 nan 0.000 0.481 102 K N -0.951 119.595 120.400 0.243 0.000 2.057 102 K HA -0.185 4.137 4.320 0.003 0.000 0.207 102 K C 1.973 178.776 176.600 0.338 0.000 1.049 102 K CA 2.056 58.527 56.287 0.307 0.000 0.931 102 K CB -0.604 32.121 32.500 0.375 0.000 0.714 102 K HN 0.753 nan 8.250 nan 0.000 0.440 103 Y N 1.832 122.287 120.300 0.258 0.000 2.128 103 Y HA -0.241 4.312 4.550 0.004 0.000 0.284 103 Y C 1.883 177.750 175.900 -0.055 0.000 1.154 103 Y CA 1.512 59.629 58.100 0.029 0.000 1.149 103 Y CB -0.179 38.353 38.460 0.121 0.000 0.976 103 Y HN -0.051 nan 8.280 nan 0.000 0.505 104 I N -0.781 119.860 120.570 0.117 0.000 2.226 104 I HA -0.321 3.851 4.170 0.003 0.000 0.245 104 I C 2.798 178.876 176.117 -0.063 0.000 1.100 104 I CA 1.595 62.903 61.300 0.013 0.000 1.374 104 I CB -0.709 37.369 38.000 0.130 0.000 1.057 104 I HN 0.283 nan 8.210 nan 0.000 0.413 105 S N 1.164 116.859 115.700 -0.007 0.000 2.359 105 S HA -0.231 4.241 4.470 0.003 0.000 0.224 105 S C 2.055 176.617 174.600 -0.064 0.000 1.035 105 S CA 1.631 59.826 58.200 -0.010 0.000 1.018 105 S CB -0.420 62.805 63.200 0.042 0.000 0.876 105 S HN 0.325 nan 8.310 nan 0.000 0.448 106 L N 2.017 123.158 121.223 -0.135 0.000 1.956 106 L HA -0.103 4.239 4.340 0.003 0.000 0.216 106 L C 2.200 178.974 176.870 -0.159 0.000 1.073 106 L CA 1.991 56.701 54.840 -0.216 0.000 0.762 106 L CB -0.812 40.935 42.059 -0.519 0.000 0.889 106 L HN 0.340 nan 8.230 nan 0.000 0.433 107 I N -0.841 119.564 120.570 -0.276 0.000 2.118 107 I HA -0.293 3.879 4.170 0.003 0.000 0.241 107 I C 2.488 178.530 176.117 -0.126 0.000 1.070 107 I CA 1.714 62.884 61.300 -0.217 0.000 1.327 107 I CB -1.217 36.532 38.000 -0.419 0.000 1.034 107 I HN 0.198 nan 8.210 nan 0.000 0.405 108 V N 0.314 120.161 119.914 -0.111 0.000 2.446 108 V HA -0.135 3.987 4.120 0.003 0.000 0.244 108 V C 2.384 178.450 176.094 -0.045 0.000 1.039 108 V CA 2.027 64.280 62.300 -0.077 0.000 1.045 108 V CB -0.766 31.020 31.823 -0.061 0.000 0.681 108 V HN 0.596 nan 8.190 nan 0.000 0.459 109 T N -3.804 110.731 114.554 -0.031 0.000 2.990 109 T HA 0.136 4.488 4.350 0.003 0.000 0.249 109 T C 0.983 175.682 174.700 -0.002 0.000 1.039 109 T CA 0.745 62.837 62.100 -0.013 0.000 1.036 109 T CB 0.035 68.900 68.868 -0.005 0.000 0.994 109 T HN 0.330 nan 8.240 nan 0.000 0.489 110 N N -0.245 118.456 118.700 0.001 0.000 2.498 110 N HA 0.220 4.962 4.740 0.003 0.000 0.272 110 N C -0.138 175.374 175.510 0.003 0.000 1.534 110 N CA -0.477 52.576 53.050 0.004 0.000 0.873 110 N CB -0.198 38.286 38.487 -0.005 0.000 1.415 110 N HN 0.263 nan 8.380 nan 0.000 0.496 111 Y N 1.165 121.406 120.300 -0.099 0.000 2.097 111 Y HA -0.209 4.342 4.550 0.002 0.000 0.282 111 Y C 1.677 177.534 175.900 -0.072 0.000 1.152 111 Y CA 2.243 60.273 58.100 -0.117 0.000 1.136 111 Y CB 0.322 38.703 38.460 -0.131 0.000 0.975 111 Y HN 0.162 nan 8.280 nan 0.000 0.498 112 E N 0.025 120.277 120.200 0.087 0.000 2.028 112 E HA -0.137 4.215 4.350 0.003 0.000 0.191 112 E C 2.320 178.894 176.600 -0.043 0.000 0.988 112 E CA 1.500 57.919 56.400 0.032 0.000 0.799 112 E CB -0.643 29.102 29.700 0.075 0.000 0.755 112 E HN 0.524 nan 8.360 nan 0.000 0.447 113 A N 0.192 122.996 122.820 -0.026 0.000 1.970 113 A HA 0.069 4.391 4.320 0.003 0.000 0.216 113 A C 2.284 179.843 177.584 -0.041 0.000 1.170 113 A CA 1.442 53.464 52.037 -0.025 0.000 0.645 113 A CB -0.679 18.316 19.000 -0.007 0.000 0.816 113 A HN 0.321 nan 8.150 nan 0.000 0.447 114 G N -0.812 107.950 108.800 -0.063 0.000 2.838 114 G HA2 -0.021 3.941 3.960 0.003 0.000 0.210 114 G HA3 -0.021 3.941 3.960 0.003 0.000 0.210 114 G C 1.426 176.290 174.900 -0.060 0.000 1.153 114 G CA 0.741 45.815 45.100 -0.043 0.000 0.778 114 G HN 0.532 nan 8.290 nan 0.000 0.539 115 K N 0.674 120.964 120.400 -0.183 0.000 2.026 115 K HA -0.128 4.194 4.320 0.003 0.000 0.208 115 K C 1.998 178.571 176.600 -0.045 0.000 1.048 115 K CA 1.695 57.846 56.287 -0.227 0.000 0.929 115 K CB -0.180 32.027 32.500 -0.488 0.000 0.713 115 K HN 0.223 nan 8.250 nan 0.000 0.439 116 D N 0.643 121.018 120.400 -0.041 0.000 2.106 116 D HA -0.205 4.437 4.640 0.003 0.000 0.191 116 D C 1.478 177.798 176.300 0.033 0.000 0.997 116 D CA 1.884 55.884 54.000 0.001 0.000 0.834 116 D CB -0.070 40.727 40.800 -0.007 0.000 0.956 116 D HN 0.213 nan 8.370 nan 0.000 0.448 117 D N -1.077 119.345 120.400 0.038 0.000 2.117 117 D HA -0.191 4.451 4.640 0.003 0.000 0.197 117 D C 1.810 178.154 176.300 0.073 0.000 0.987 117 D CA 0.785 54.812 54.000 0.046 0.000 0.829 117 D CB -0.601 40.225 40.800 0.044 0.000 0.961 117 D HN 0.376 nan 8.370 nan 0.000 0.460 118 Y N 1.469 121.763 120.300 -0.009 0.000 2.128 118 Y HA -0.230 4.322 4.550 0.003 0.000 0.284 118 Y C 2.261 178.189 175.900 0.046 0.000 1.154 118 Y CA 1.229 59.341 58.100 0.020 0.000 1.149 118 Y CB -0.238 38.225 38.460 0.005 0.000 0.976 118 Y HN -0.206 nan 8.280 nan 0.000 0.505 119 V N 0.252 120.290 119.914 0.206 0.000 2.515 119 V HA -0.269 3.853 4.120 0.003 0.000 0.250 119 V C 2.138 178.266 176.094 0.057 0.000 1.058 119 V CA 2.079 64.470 62.300 0.151 0.000 1.064 119 V CB -0.508 31.399 31.823 0.140 0.000 0.675 119 V HN 0.307 nan 8.190 nan 0.000 0.461 120 K N 0.263 120.681 120.400 0.030 0.000 2.148 120 K HA -0.021 4.301 4.320 0.003 0.000 0.204 120 K C 2.077 178.668 176.600 -0.015 0.000 1.050 120 K CA 1.337 57.630 56.287 0.011 0.000 0.942 120 K CB -0.270 32.236 32.500 0.010 0.000 0.724 120 K HN 0.476 nan 8.250 nan 0.000 0.446 121 A N 0.505 123.288 122.820 -0.061 0.000 2.169 121 A HA -0.007 4.315 4.320 0.003 0.000 0.212 121 A C 1.797 179.302 177.584 -0.131 0.000 1.153 121 A CA 0.326 52.303 52.037 -0.101 0.000 0.756 121 A CB -0.177 18.739 19.000 -0.140 0.000 0.813 121 A HN 0.171 nan 8.150 nan 0.000 0.471 122 L N 0.844 121.992 121.223 -0.124 0.000 2.017 122 L HA -0.029 4.313 4.340 0.003 0.000 0.208 122 L C -0.806 176.055 176.870 -0.014 0.000 1.073 122 L CA 2.343 57.118 54.840 -0.108 0.000 0.745 122 L CB -1.335 40.723 42.059 -0.001 0.000 0.894 122 L HN 0.136 nan 8.230 nan 0.000 0.432 123 P HA -0.145 nan 4.420 nan 0.000 0.216 123 P C 1.579 178.971 177.300 0.152 0.000 1.154 123 P CA 1.958 65.211 63.100 0.255 0.000 0.865 123 P CB -0.430 31.406 31.700 0.227 0.000 0.789 124 G N -0.758 108.069 108.800 0.046 0.000 2.443 124 G HA2 -0.211 3.751 3.960 0.003 0.000 0.219 124 G HA3 -0.211 3.751 3.960 0.003 0.000 0.219 124 G C 1.526 176.378 174.900 -0.080 0.000 1.131 124 G CA 0.424 45.518 45.100 -0.010 0.000 0.775 124 G HN 0.230 nan 8.290 nan 0.000 0.547 125 Q N -0.249 119.489 119.800 -0.103 0.000 2.269 125 Q HA 0.210 4.552 4.340 0.003 0.000 0.201 125 Q C 2.563 178.488 176.000 -0.125 0.000 0.946 125 Q CA 0.414 56.144 55.803 -0.122 0.000 0.877 125 Q CB 0.041 28.699 28.738 -0.134 0.000 0.963 125 Q HN 0.493 nan 8.270 nan 0.000 0.472 126 L N 0.028 121.135 121.223 -0.194 0.000 2.249 126 L HA 0.020 4.362 4.340 0.003 0.000 0.207 126 L C 2.416 178.982 176.870 -0.506 0.000 1.090 126 L CA 0.401 55.058 54.840 -0.305 0.000 0.802 126 L CB -0.229 41.503 42.059 -0.545 0.000 0.947 126 L HN 0.102 nan 8.230 nan 0.000 0.453 127 K N 0.847 120.965 120.400 -0.471 0.000 2.113 127 K HA -0.191 4.131 4.320 0.003 0.000 0.208 127 K C -0.565 175.872 176.600 -0.271 0.000 1.047 127 K CA 1.582 57.688 56.287 -0.302 0.000 0.928 127 K CB -0.686 31.822 32.500 0.014 0.000 0.716 127 K HN 0.170 nan 8.250 nan 0.000 0.446 128 P HA -0.144 nan 4.420 nan 0.000 0.216 128 P C 0.711 177.721 177.300 -0.484 0.000 1.150 128 P CA 1.288 64.106 63.100 -0.471 0.000 0.837 128 P CB -0.032 31.255 31.700 -0.688 0.000 0.786 129 F N -0.413 119.400 119.950 -0.228 0.000 2.259 129 F HA -0.060 4.469 4.527 0.003 0.000 0.298 129 F C 2.437 178.084 175.800 -0.256 0.000 1.088 129 F CA 0.948 58.799 58.000 -0.249 0.000 1.358 129 F CB -1.173 37.659 39.000 -0.280 0.000 1.040 129 F HN -0.055 nan 8.300 nan 0.000 0.505 130 E N 0.492 120.624 120.200 -0.112 0.000 2.051 130 E HA -0.156 4.196 4.350 0.003 0.000 0.192 130 E C 2.088 178.659 176.600 -0.048 0.000 0.991 130 E CA 2.168 58.528 56.400 -0.066 0.000 0.799 130 E CB -0.529 29.185 29.700 0.023 0.000 0.748 130 E HN 0.218 nan 8.360 nan 0.000 0.449 131 T N 1.055 115.568 114.554 -0.069 0.000 2.684 131 T HA -0.162 4.190 4.350 0.003 0.000 0.267 131 T C 1.852 176.509 174.700 -0.073 0.000 1.036 131 T CA 1.514 63.575 62.100 -0.064 0.000 1.148 131 T CB -0.345 68.472 68.868 -0.084 0.000 0.863 131 T HN 0.118 nan 8.240 nan 0.000 0.436 132 L N 0.276 121.441 121.223 -0.097 0.000 2.012 132 L HA -0.081 4.261 4.340 0.003 0.000 0.210 132 L C 2.547 179.375 176.870 -0.070 0.000 1.073 132 L CA 1.182 55.975 54.840 -0.079 0.000 0.748 132 L CB -0.630 41.386 42.059 -0.073 0.000 0.891 132 L HN 0.251 nan 8.230 nan 0.000 0.431 133 L N -0.402 120.766 121.223 -0.092 0.000 2.012 133 L HA -0.246 4.096 4.340 0.003 0.000 0.210 133 L C 2.905 179.743 176.870 -0.054 0.000 1.073 133 L CA 1.739 56.522 54.840 -0.096 0.000 0.748 133 L CB -0.725 41.248 42.059 -0.143 0.000 0.891 133 L HN 0.445 nan 8.230 nan 0.000 0.431 134 S N -0.787 114.889 115.700 -0.040 0.000 2.419 134 S HA -0.274 4.198 4.470 0.003 0.000 0.235 134 S C 1.770 176.356 174.600 -0.023 0.000 1.019 134 S CA 1.267 59.453 58.200 -0.023 0.000 0.982 134 S CB -0.346 62.846 63.200 -0.013 0.000 0.789 134 S HN 0.520 nan 8.310 nan 0.000 0.490 135 Q N 0.656 120.438 119.800 -0.029 0.000 2.425 135 Q HA 0.272 4.614 4.340 0.003 0.000 0.204 135 Q C -0.079 175.910 176.000 -0.019 0.000 0.933 135 Q CA 0.087 55.876 55.803 -0.024 0.000 0.939 135 Q CB 0.081 28.802 28.738 -0.029 0.000 1.044 135 Q HN 0.566 nan 8.270 nan 0.000 0.513 136 N N 0.688 119.376 118.700 -0.020 0.000 2.626 136 N HA 0.028 4.770 4.740 0.003 0.000 0.249 136 N C -1.101 174.402 175.510 -0.011 0.000 1.021 136 N CA -0.107 52.937 53.050 -0.010 0.000 0.886 136 N CB 0.444 38.929 38.487 -0.004 0.000 1.149 136 N HN -0.083 nan 8.380 nan 0.000 0.517 137 Q N 2.204 122.000 119.800 -0.007 0.000 2.453 137 Q HA -0.186 4.156 4.340 0.003 0.000 0.294 137 Q C 0.681 176.669 176.000 -0.019 0.000 1.295 137 Q CA 1.168 56.964 55.803 -0.011 0.000 0.853 137 Q CB -2.039 26.693 28.738 -0.010 0.000 1.193 137 Q HN 1.098 nan 8.270 nan 0.000 0.461 138 G N -1.269 107.521 108.800 -0.017 0.000 2.233 138 G HA2 -0.144 3.818 3.960 0.003 0.000 0.270 138 G HA3 -0.144 3.818 3.960 0.003 0.000 0.270 138 G C 0.903 175.790 174.900 -0.021 0.000 1.011 138 G CA 1.161 46.251 45.100 -0.017 0.000 0.762 138 G HN 1.728 nan 8.290 nan 0.000 0.511 139 G N -1.173 107.610 108.800 -0.029 0.000 2.148 139 G HA2 -0.314 3.648 3.960 0.003 0.000 0.254 139 G HA3 -0.314 3.648 3.960 0.003 0.000 0.254 139 G C 0.917 175.796 174.900 -0.034 0.000 0.981 139 G CA 1.383 46.462 45.100 -0.035 0.000 0.670 139 G HN 0.913 nan 8.290 nan 0.000 0.528 140 K N -0.206 120.161 120.400 -0.054 0.000 2.379 140 K HA 0.146 4.468 4.320 0.003 0.000 0.194 140 K C 2.264 178.758 176.600 -0.177 0.000 1.031 140 K CA 1.302 57.540 56.287 -0.083 0.000 1.037 140 K CB 0.213 32.675 32.500 -0.063 0.000 0.824 140 K HN 0.628 nan 8.250 nan 0.000 0.516 141 T N -1.862 112.559 114.554 -0.222 0.000 3.066 141 T HA 0.287 4.639 4.350 0.003 0.000 0.176 141 T C 0.252 174.467 174.700 -0.808 0.000 0.826 141 T CA -0.315 61.475 62.100 -0.515 0.000 1.280 141 T CB -0.022 68.716 68.868 -0.216 0.000 2.214 141 T HN -0.127 nan 8.240 nan 0.000 0.399 142 F N -0.966 119.023 119.950 0.064 0.000 2.691 142 F HA 0.664 5.193 4.527 0.003 0.000 0.334 142 F C 1.033 176.859 175.800 0.044 0.000 1.107 142 F CA -1.406 56.658 58.000 0.107 0.000 0.991 142 F CB 0.893 39.901 39.000 0.012 0.000 1.400 142 F HN 0.156 nan 8.300 nan 0.000 0.503 143 I N 0.515 121.219 120.570 0.222 0.000 2.394 143 I HA 0.039 4.211 4.170 0.003 0.000 0.251 143 I C -0.005 176.120 176.117 0.013 0.000 1.136 143 I CA 1.299 62.599 61.300 -0.001 0.000 1.425 143 I CB 0.048 38.005 38.000 -0.072 0.000 1.079 143 I HN 0.105 nan 8.210 nan 0.000 0.425 144 V N 0.981 120.921 119.914 0.044 0.000 2.577 144 V HA 0.729 4.851 4.120 0.003 0.000 0.303 144 V C 0.315 176.446 176.094 0.061 0.000 1.042 144 V CA -0.366 61.947 62.300 0.023 0.000 0.872 144 V CB 0.550 32.359 31.823 -0.024 0.000 0.998 144 V HN 0.583 nan 8.190 nan 0.000 0.423 145 G N 4.631 113.470 108.800 0.065 0.000 2.645 145 G HA2 -0.183 3.779 3.960 0.003 0.000 0.246 145 G HA3 -0.183 3.779 3.960 0.003 0.000 0.246 145 G C 0.082 175.076 174.900 0.157 0.000 1.322 145 G CA 0.379 45.526 45.100 0.078 0.000 0.898 145 G HN 1.127 nan 8.290 nan 0.000 0.573 146 D N -0.075 120.414 120.400 0.148 0.000 2.424 146 D HA 0.205 4.847 4.640 0.003 0.000 0.220 146 D C 0.677 177.141 176.300 0.273 0.000 1.150 146 D CA 0.435 54.578 54.000 0.239 0.000 0.831 146 D CB 0.225 41.106 40.800 0.135 0.000 0.981 146 D HN 0.682 nan 8.370 nan 0.000 0.500 147 Q N 0.191 120.018 119.800 0.046 0.000 2.394 147 Q HA 0.407 4.749 4.340 0.003 0.000 0.273 147 Q C -0.476 175.007 176.000 -0.862 0.000 1.089 147 Q CA -1.105 54.493 55.803 -0.340 0.000 0.812 147 Q CB 3.040 31.676 28.738 -0.169 0.000 1.353 147 Q HN 0.150 nan 8.270 nan 0.000 0.438 148 I N 1.934 121.613 120.570 -1.485 0.000 2.815 148 I HA -0.056 4.116 4.170 0.003 0.000 0.291 148 I C -0.053 175.776 176.117 -0.480 0.000 1.209 148 I CA 0.886 61.486 61.300 -1.166 0.000 1.431 148 I CB 0.468 37.924 38.000 -0.908 0.000 1.351 148 I HN 0.742 nan 8.210 nan 0.000 0.585 149 S N 5.349 120.827 115.700 -0.369 0.000 2.667 149 S HA 0.370 4.842 4.470 0.003 0.000 0.292 149 S C 0.569 175.061 174.600 -0.180 0.000 1.126 149 S CA -0.663 57.390 58.200 -0.246 0.000 0.881 149 S CB 1.164 64.160 63.200 -0.339 0.000 1.132 149 S HN 0.626 nan 8.310 nan 0.000 0.492 150 F N 0.223 120.121 119.950 -0.088 0.000 2.216 150 F HA 0.211 4.740 4.527 0.003 0.000 0.300 150 F C 2.222 178.004 175.800 -0.031 0.000 1.085 150 F CA 0.773 58.769 58.000 -0.007 0.000 1.326 150 F CB -1.114 37.782 39.000 -0.174 0.000 1.027 150 F HN 0.644 nan 8.300 nan 0.000 0.497 151 A N 0.689 123.036 122.820 -0.788 0.000 2.019 151 A HA -0.165 4.157 4.320 0.003 0.000 0.219 151 A C 2.017 179.473 177.584 -0.213 0.000 1.164 151 A CA 1.780 53.530 52.037 -0.478 0.000 0.644 151 A CB -0.955 17.707 19.000 -0.563 0.000 0.805 151 A HN 0.490 nan 8.150 nan 0.000 0.449 152 D N -1.058 119.208 120.400 -0.223 0.000 2.097 152 D HA -0.161 4.481 4.640 0.003 0.000 0.195 152 D C 1.668 177.857 176.300 -0.185 0.000 0.989 152 D CA 1.531 55.439 54.000 -0.153 0.000 0.827 152 D CB -0.292 40.340 40.800 -0.281 0.000 0.966 152 D HN 0.617 nan 8.370 nan 0.000 0.456 153 Y N 1.133 121.401 120.300 -0.054 0.000 2.181 153 Y HA -0.145 4.406 4.550 0.003 0.000 0.288 153 Y C 2.307 178.178 175.900 -0.050 0.000 1.146 153 Y CA 0.812 58.875 58.100 -0.062 0.000 1.164 153 Y CB -0.647 37.758 38.460 -0.093 0.000 0.982 153 Y HN -0.058 nan 8.280 nan 0.000 0.515 154 N N 0.441 119.195 118.700 0.091 0.000 2.084 154 N HA -0.153 4.589 4.740 0.003 0.000 0.190 154 N C 1.820 177.301 175.510 -0.049 0.000 1.030 154 N CA 0.991 54.054 53.050 0.021 0.000 0.849 154 N CB -0.500 38.002 38.487 0.024 0.000 1.012 154 N HN 0.293 nan 8.380 nan 0.000 0.423 155 L N 0.428 121.593 121.223 -0.098 0.000 2.046 155 L HA -0.029 4.313 4.340 0.003 0.000 0.208 155 L C 2.099 178.932 176.870 -0.062 0.000 1.077 155 L CA 1.321 56.044 54.840 -0.194 0.000 0.747 155 L CB -1.096 40.818 42.059 -0.242 0.000 0.896 155 L HN 0.245 nan 8.230 nan 0.000 0.432 156 L N -0.071 121.175 121.223 0.038 0.000 2.012 156 L HA -0.257 4.085 4.340 0.003 0.000 0.210 156 L C 2.188 179.079 176.870 0.034 0.000 1.073 156 L CA 2.403 57.269 54.840 0.043 0.000 0.748 156 L CB -1.068 40.972 42.059 -0.032 0.000 0.891 156 L HN 0.528 nan 8.230 nan 0.000 0.431 157 D N -1.078 119.346 120.400 0.040 0.000 2.104 157 D HA -0.263 4.379 4.640 0.003 0.000 0.194 157 D C 2.197 178.503 176.300 0.009 0.000 0.994 157 D CA 1.600 55.631 54.000 0.053 0.000 0.830 157 D CB -0.207 40.632 40.800 0.065 0.000 0.959 157 D HN 0.323 nan 8.370 nan 0.000 0.452 158 L N 0.031 121.236 121.223 -0.029 0.000 2.043 158 L HA -0.134 4.208 4.340 0.003 0.000 0.212 158 L C 2.141 179.061 176.870 0.083 0.000 1.075 158 L CA 1.513 56.342 54.840 -0.018 0.000 0.752 158 L CB -0.344 41.648 42.059 -0.112 0.000 0.891 158 L HN 0.210 nan 8.230 nan 0.000 0.432 159 L N -1.601 119.633 121.223 0.018 0.000 2.109 159 L HA -0.199 4.143 4.340 0.003 0.000 0.207 159 L C 2.445 179.376 176.870 0.101 0.000 1.086 159 L CA 0.970 55.844 54.840 0.057 0.000 0.760 159 L CB -0.533 41.549 42.059 0.038 0.000 0.910 159 L HN 0.284 nan 8.230 nan 0.000 0.437 160 L N 0.274 121.544 121.223 0.078 0.000 2.012 160 L HA -0.234 4.108 4.340 0.003 0.000 0.210 160 L C 2.575 179.486 176.870 0.068 0.000 1.073 160 L CA 1.630 56.522 54.840 0.086 0.000 0.748 160 L CB -0.580 41.544 42.059 0.109 0.000 0.891 160 L HN 0.354 nan 8.230 nan 0.000 0.431 161 I N -3.381 117.190 120.570 0.002 0.000 2.546 161 I HA -0.216 3.956 4.170 0.003 0.000 0.255 161 I C 2.154 178.204 176.117 -0.111 0.000 1.163 161 I CA 1.408 62.645 61.300 -0.106 0.000 1.457 161 I CB -0.618 37.173 38.000 -0.348 0.000 1.092 161 I HN 0.204 nan 8.210 nan 0.000 0.434 162 H N 1.189 120.264 119.070 0.009 0.000 2.436 162 H HA 0.040 4.598 4.556 0.003 0.000 0.294 162 H C 2.079 177.483 175.328 0.127 0.000 1.048 162 H CA 1.160 57.276 56.048 0.114 0.000 1.353 162 H CB 0.093 29.921 29.762 0.110 0.000 1.414 162 H HN 0.311 nan 8.280 nan 0.000 0.536 163 E N 0.274 120.586 120.200 0.187 0.000 2.204 163 E HA -0.100 4.252 4.350 0.003 0.000 0.194 163 E C 2.200 178.872 176.600 0.121 0.000 0.989 163 E CA 0.517 57.005 56.400 0.145 0.000 0.824 163 E CB 0.051 29.822 29.700 0.118 0.000 0.756 163 E HN 0.302 nan 8.360 nan 0.000 0.477 164 V N 1.033 121.011 119.914 0.107 0.000 2.346 164 V HA -0.197 3.925 4.120 0.003 0.000 0.244 164 V C 2.407 178.572 176.094 0.118 0.000 1.037 164 V CA 1.048 63.406 62.300 0.096 0.000 1.029 164 V CB -0.403 31.466 31.823 0.076 0.000 0.663 164 V HN 0.171 nan 8.190 nan 0.000 0.454 165 L N 0.674 121.983 121.223 0.143 0.000 2.017 165 L HA 0.068 4.410 4.340 0.003 0.000 0.208 165 L C 1.264 178.232 176.870 0.162 0.000 1.073 165 L CA 2.238 57.181 54.840 0.171 0.000 0.745 165 L CB -0.389 41.787 42.059 0.196 0.000 0.894 165 L HN 0.263 nan 8.230 nan 0.000 0.432 166 A N -0.635 122.292 122.820 0.178 0.000 2.943 166 A HA 0.586 4.908 4.320 0.003 0.000 0.327 166 A C -2.551 175.118 177.584 0.142 0.000 1.141 166 A CA -1.172 50.963 52.037 0.164 0.000 0.773 166 A CB -0.207 18.918 19.000 0.207 0.000 1.143 166 A HN 0.081 nan 8.150 nan 0.000 0.463 167 P HA 0.250 nan 4.420 nan 0.000 0.262 167 P C 1.215 178.569 177.300 0.089 0.000 1.182 167 P CA 2.227 65.383 63.100 0.095 0.000 0.761 167 P CB 0.746 32.491 31.700 0.075 0.000 0.795 168 G N 2.524 111.378 108.800 0.090 0.000 2.176 168 G HA2 -0.368 3.594 3.960 0.003 0.000 0.253 168 G HA3 -0.368 3.594 3.960 0.003 0.000 0.253 168 G C 1.122 176.085 174.900 0.104 0.000 0.979 168 G CA 0.180 45.329 45.100 0.082 0.000 0.641 168 G HN 0.692 nan 8.290 nan 0.000 0.530 169 C N -0.419 118.966 119.300 0.142 0.000 2.422 169 C HA 0.407 4.869 4.460 0.003 0.000 0.286 169 C C 2.354 177.503 174.990 0.265 0.000 1.412 169 C CA 1.102 60.233 59.018 0.189 0.000 1.786 169 C CB -1.135 26.733 27.740 0.213 0.000 1.835 169 C HN 0.451 nan 8.230 nan 0.000 0.533 170 L N 0.714 122.073 121.223 0.226 0.000 2.607 170 L HA 0.133 4.475 4.340 0.003 0.000 0.228 170 L C 2.061 179.052 176.870 0.203 0.000 1.123 170 L CA 0.759 55.776 54.840 0.295 0.000 0.890 170 L CB -0.588 41.593 42.059 0.205 0.000 1.103 170 L HN 0.262 nan 8.230 nan 0.000 0.468 171 D N 1.191 121.649 120.400 0.097 0.000 2.218 171 D HA -0.156 4.486 4.640 0.003 0.000 0.204 171 D C 2.065 178.323 176.300 -0.071 0.000 0.976 171 D CA 1.169 55.181 54.000 0.020 0.000 0.853 171 D CB 0.367 41.172 40.800 0.009 0.000 0.939 171 D HN 0.252 nan 8.370 nan 0.000 0.481 172 A N -0.973 121.716 122.820 -0.218 0.000 2.238 172 A HA 0.133 4.455 4.320 0.003 0.000 0.208 172 A C -0.016 177.177 177.584 -0.652 0.000 1.177 172 A CA 0.056 51.793 52.037 -0.499 0.000 0.804 172 A CB -0.226 18.331 19.000 -0.738 0.000 0.823 172 A HN 0.187 nan 8.150 nan 0.000 0.482 173 F N -0.048 119.908 119.950 0.010 0.000 2.451 173 F HA 0.329 4.859 4.527 0.004 0.000 0.367 173 F C -1.741 174.064 175.800 0.009 0.000 1.100 173 F CA -2.465 55.539 58.000 0.006 0.000 1.171 173 F CB 1.380 40.386 39.000 0.009 0.000 1.405 173 F HN -0.001 nan 8.300 nan 0.000 0.482 174 P HA -0.165 nan 4.420 nan 0.000 0.216 174 P C 1.673 179.024 177.300 0.085 0.000 1.153 174 P CA 1.492 64.638 63.100 0.075 0.000 0.848 174 P CB 0.541 32.263 31.700 0.036 0.000 0.787 175 L N -1.247 120.026 121.223 0.084 0.000 2.046 175 L HA -0.131 4.211 4.340 0.003 0.000 0.208 175 L C 2.871 179.784 176.870 0.072 0.000 1.077 175 L CA 1.270 56.144 54.840 0.057 0.000 0.747 175 L CB -1.160 40.910 42.059 0.019 0.000 0.896 175 L HN -0.101 nan 8.230 nan 0.000 0.432 176 L N -0.948 120.324 121.223 0.082 0.000 2.056 176 L HA -0.187 4.155 4.340 0.003 0.000 0.207 176 L C 2.879 179.844 176.870 0.158 0.000 1.078 176 L CA 1.078 55.965 54.840 0.078 0.000 0.749 176 L CB -0.499 41.577 42.059 0.029 0.000 0.901 176 L HN 0.206 nan 8.230 nan 0.000 0.433 177 S N -0.346 115.443 115.700 0.149 0.000 2.356 177 S HA -0.204 4.268 4.470 0.003 0.000 0.223 177 S C 2.129 176.789 174.600 0.100 0.000 1.032 177 S CA 1.391 59.664 58.200 0.122 0.000 1.005 177 S CB -0.133 63.129 63.200 0.103 0.000 0.867 177 S HN 0.456 nan 8.310 nan 0.000 0.449 178 A N -0.224 122.651 122.820 0.092 0.000 1.933 178 A HA -0.067 4.255 4.320 0.003 0.000 0.218 178 A C 1.985 179.615 177.584 0.076 0.000 1.175 178 A CA 1.659 53.734 52.037 0.064 0.000 0.628 178 A CB -1.046 17.981 19.000 0.046 0.000 0.814 178 A HN 0.766 nan 8.150 nan 0.000 0.444 179 Y N 0.552 120.832 120.300 -0.033 0.000 2.181 179 Y HA -0.178 4.374 4.550 0.003 0.000 0.288 179 Y C 2.268 178.142 175.900 -0.045 0.000 1.146 179 Y CA 1.940 60.006 58.100 -0.057 0.000 1.164 179 Y CB -0.268 38.158 38.460 -0.057 0.000 0.982 179 Y HN 0.068 nan 8.280 nan 0.000 0.515 180 V N 0.216 120.174 119.914 0.074 0.000 2.295 180 V HA -0.294 3.829 4.120 0.003 0.000 0.246 180 V C 2.614 178.671 176.094 -0.062 0.000 1.049 180 V CA 2.030 64.320 62.300 -0.016 0.000 1.024 180 V CB -1.581 30.282 31.823 0.066 0.000 0.648 180 V HN 0.635 nan 8.190 nan 0.000 0.447 181 G N -0.559 108.226 108.800 -0.024 0.000 2.421 181 G HA2 -0.305 3.657 3.960 0.003 0.000 0.216 181 G HA3 -0.305 3.657 3.960 0.003 0.000 0.216 181 G C 1.713 176.576 174.900 -0.063 0.000 1.171 181 G CA 1.005 46.087 45.100 -0.030 0.000 0.775 181 G HN 0.430 nan 8.290 nan 0.000 0.543 182 R N -0.577 119.871 120.500 -0.088 0.000 2.083 182 R HA -0.023 4.319 4.340 0.003 0.000 0.237 182 R C 2.507 178.718 176.300 -0.148 0.000 1.137 182 R CA 1.229 57.260 56.100 -0.114 0.000 0.951 182 R CB -0.355 29.864 30.300 -0.134 0.000 0.851 182 R HN 0.312 nan 8.270 nan 0.000 0.434 183 L N 0.349 121.425 121.223 -0.246 0.000 2.056 183 L HA -0.068 4.274 4.340 0.003 0.000 0.207 183 L C 2.357 179.155 176.870 -0.121 0.000 1.078 183 L CA 1.593 56.292 54.840 -0.235 0.000 0.749 183 L CB -0.477 41.319 42.059 -0.439 0.000 0.901 183 L HN 0.108 nan 8.230 nan 0.000 0.433 184 S N -0.536 115.100 115.700 -0.106 0.000 2.419 184 S HA -0.132 4.340 4.470 0.003 0.000 0.233 184 S C 1.976 176.558 174.600 -0.031 0.000 1.016 184 S CA 1.002 59.169 58.200 -0.055 0.000 0.974 184 S CB -0.349 62.824 63.200 -0.045 0.000 0.786 184 S HN 0.485 nan 8.310 nan 0.000 0.492 185 A N 1.100 123.899 122.820 -0.035 0.000 2.208 185 A HA 0.162 4.484 4.320 0.003 0.000 0.209 185 A C 0.894 178.476 177.584 -0.004 0.000 1.161 185 A CA -0.116 51.911 52.037 -0.017 0.000 0.782 185 A CB -0.106 18.881 19.000 -0.021 0.000 0.816 185 A HN 0.342 nan 8.150 nan 0.000 0.477 186 R N 0.537 121.036 120.500 -0.001 0.000 2.480 186 R HA 0.098 4.440 4.340 0.003 0.000 0.303 186 R C -1.802 174.518 176.300 0.034 0.000 0.985 186 R CA -1.004 55.110 56.100 0.023 0.000 1.051 186 R CB 0.158 30.483 30.300 0.041 0.000 0.935 186 R HN 0.163 nan 8.270 nan 0.000 0.410 187 P HA -0.219 nan 4.420 nan 0.000 0.215 187 P C 0.432 177.761 177.300 0.049 0.000 1.157 187 P CA 1.458 64.579 63.100 0.035 0.000 0.874 187 P CB 0.245 31.963 31.700 0.031 0.000 0.790 188 K N -1.280 119.154 120.400 0.057 0.000 2.097 188 K HA -0.091 4.231 4.320 0.003 0.000 0.205 188 K C 1.945 178.607 176.600 0.103 0.000 1.050 188 K CA 0.809 57.140 56.287 0.073 0.000 0.938 188 K CB -0.740 31.797 32.500 0.061 0.000 0.718 188 K HN 0.032 nan 8.250 nan 0.000 0.442 189 L N 1.990 123.269 121.223 0.094 0.000 2.056 189 L HA -0.129 4.213 4.340 0.003 0.000 0.207 189 L C 2.160 179.093 176.870 0.105 0.000 1.078 189 L CA 1.771 56.682 54.840 0.119 0.000 0.749 189 L CB -0.439 41.681 42.059 0.101 0.000 0.901 189 L HN 0.017 nan 8.230 nan 0.000 0.433 190 K N -0.640 119.794 120.400 0.057 0.000 2.044 190 K HA -0.230 4.092 4.320 0.003 0.000 0.210 190 K C 1.989 178.608 176.600 0.032 0.000 1.049 190 K CA 1.643 57.946 56.287 0.026 0.000 0.927 190 K CB -0.271 32.240 32.500 0.018 0.000 0.713 190 K HN 0.417 nan 8.250 nan 0.000 0.443 191 A N 0.883 123.740 122.820 0.062 0.000 1.883 191 A HA -0.210 4.112 4.320 0.003 0.000 0.217 191 A C 2.047 179.680 177.584 0.083 0.000 1.186 191 A CA 1.728 53.805 52.037 0.066 0.000 0.624 191 A CB -0.952 18.095 19.000 0.079 0.000 0.822 191 A HN 0.568 nan 8.150 nan 0.000 0.444 192 F N 0.566 120.510 119.950 -0.009 0.000 2.102 192 F HA -0.118 4.410 4.527 0.003 0.000 0.298 192 F C 1.860 177.623 175.800 -0.062 0.000 1.105 192 F CA 1.748 59.748 58.000 0.001 0.000 1.239 192 F CB -0.336 38.683 39.000 0.032 0.000 0.991 192 F HN 0.131 nan 8.300 nan 0.000 0.474 193 L N -0.067 120.980 121.223 -0.293 0.000 2.191 193 L HA -0.140 4.202 4.340 0.003 0.000 0.212 193 L C 2.520 179.243 176.870 -0.244 0.000 1.103 193 L CA 1.002 55.503 54.840 -0.565 0.000 0.769 193 L CB -0.972 40.862 42.059 -0.375 0.000 0.908 193 L HN 0.291 nan 8.230 nan 0.000 0.438 194 A N -0.640 122.106 122.820 -0.124 0.000 2.178 194 A HA 0.040 4.362 4.320 0.003 0.000 0.211 194 A C 1.338 178.896 177.584 -0.043 0.000 1.157 194 A CA 0.397 52.407 52.037 -0.045 0.000 0.780 194 A CB -0.230 18.757 19.000 -0.021 0.000 0.828 194 A HN 0.409 nan 8.150 nan 0.000 0.476 195 S N -0.118 115.526 115.700 -0.093 0.000 2.592 195 S HA 0.334 4.806 4.470 0.003 0.000 0.271 195 S C -1.368 173.198 174.600 -0.055 0.000 1.326 195 S CA -0.831 57.327 58.200 -0.069 0.000 1.024 195 S CB 0.967 64.127 63.200 -0.067 0.000 0.921 195 S HN 0.135 nan 8.310 nan 0.000 0.527 196 P HA -0.179 nan 4.420 nan 0.000 0.218 196 P C 1.327 178.612 177.300 -0.025 0.000 1.148 196 P CA 1.557 64.642 63.100 -0.024 0.000 0.822 196 P CB -0.171 31.519 31.700 -0.016 0.000 0.784 197 E N -1.173 119.014 120.200 -0.022 0.000 2.204 197 E HA -0.236 4.116 4.350 0.003 0.000 0.195 197 E C 1.933 178.547 176.600 0.023 0.000 0.990 197 E CA 0.838 57.251 56.400 0.021 0.000 0.821 197 E CB -0.892 28.850 29.700 0.070 0.000 0.750 197 E HN 0.238 nan 8.360 nan 0.000 0.477 198 Y N 0.994 121.131 120.300 -0.272 0.000 2.266 198 Y HA 0.023 4.575 4.550 0.004 0.000 0.294 198 Y C 2.231 178.042 175.900 -0.148 0.000 1.127 198 Y CA 1.020 58.938 58.100 -0.303 0.000 1.140 198 Y CB -0.085 37.953 38.460 -0.704 0.000 1.071 198 Y HN -0.108 nan 8.280 nan 0.000 0.525 199 V N 1.169 121.066 119.914 -0.029 0.000 2.490 199 V HA -0.312 3.810 4.120 0.003 0.000 0.250 199 V C 1.178 177.214 176.094 -0.096 0.000 1.061 199 V CA 2.353 64.622 62.300 -0.051 0.000 1.064 199 V CB -0.771 31.063 31.823 0.019 0.000 0.670 199 V HN 0.466 nan 8.190 nan 0.000 0.461 200 N N -0.440 118.216 118.700 -0.073 0.000 2.398 200 N HA 0.181 4.923 4.740 0.003 0.000 0.188 200 N C 0.063 175.535 175.510 -0.063 0.000 1.122 200 N CA -0.140 52.877 53.050 -0.055 0.000 0.866 200 N CB 0.192 38.661 38.487 -0.030 0.000 0.970 200 N HN 0.377 nan 8.380 nan 0.000 0.462 201 L N 2.030 123.193 121.223 -0.100 0.000 2.325 201 L HA 0.451 4.793 4.340 0.003 0.000 0.279 201 L C -2.004 174.793 176.870 -0.121 0.000 1.054 201 L CA -1.968 52.818 54.840 -0.090 0.000 0.804 201 L CB 1.004 43.022 42.059 -0.068 0.000 1.200 201 L HN -0.132 nan 8.230 nan 0.000 0.436 202 P HA 0.173 nan 4.420 nan 0.000 0.274 202 P C 0.801 178.055 177.300 -0.078 0.000 1.237 202 P CA -0.334 62.716 63.100 -0.083 0.000 0.793 202 P CB 1.466 33.124 31.700 -0.070 0.000 0.977 203 I N -0.175 120.356 120.570 -0.064 0.000 2.202 203 I HA -0.143 4.029 4.170 0.003 0.000 0.242 203 I C 1.248 177.381 176.117 0.026 0.000 1.091 203 I CA 1.446 62.734 61.300 -0.020 0.000 1.368 203 I CB -0.354 37.655 38.000 0.015 0.000 1.058 203 I HN 0.377 nan 8.210 nan 0.000 0.410 204 N N -0.303 118.396 118.700 -0.002 0.000 2.653 204 N HA 0.256 4.998 4.740 0.003 0.000 0.294 204 N C 0.657 176.117 175.510 -0.083 0.000 1.305 204 N CA -0.006 53.032 53.050 -0.020 0.000 0.827 204 N CB 1.151 39.620 38.487 -0.029 0.000 1.415 204 N HN -0.006 nan 8.380 nan 0.000 0.546 205 G N -0.028 108.696 108.800 -0.126 0.000 2.551 205 G HA2 -0.164 3.798 3.960 0.003 0.000 0.216 205 G HA3 -0.164 3.798 3.960 0.003 0.000 0.216 205 G C 0.793 175.600 174.900 -0.155 0.000 1.137 205 G CA 0.299 45.295 45.100 -0.173 0.000 0.798 205 G HN 0.644 nan 8.290 nan 0.000 0.536 206 N N -0.192 118.417 118.700 -0.151 0.000 2.276 206 N HA 0.234 4.976 4.740 0.003 0.000 0.212 206 N C 1.412 176.830 175.510 -0.153 0.000 1.127 206 N CA 0.319 53.281 53.050 -0.147 0.000 0.834 206 N CB 0.050 38.447 38.487 -0.152 0.000 1.014 206 N HN 0.354 nan 8.380 nan 0.000 0.491 207 G N -0.207 108.506 108.800 -0.145 0.000 2.179 207 G HA2 -0.315 3.647 3.960 0.003 0.000 0.260 207 G HA3 -0.315 3.647 3.960 0.003 0.000 0.260 207 G C -0.226 174.555 174.900 -0.199 0.000 0.977 207 G CA 0.454 45.467 45.100 -0.145 0.000 0.641 207 G HN 0.515 nan 8.290 nan 0.000 0.533 208 K N 0.384 120.620 120.400 -0.273 0.000 2.118 208 K HA 0.692 5.014 4.320 0.003 0.000 0.254 208 K C 0.409 176.828 176.600 -0.301 0.000 0.961 208 K CA -0.340 55.680 56.287 -0.445 0.000 0.876 208 K CB 1.329 33.359 32.500 -0.783 0.000 1.077 208 K HN 0.646 nan 8.250 nan 0.000 0.440 209 Q N 0.000 119.647 119.800 -0.255 0.000 2.315 209 Q HA 0.000 4.342 4.340 0.003 0.000 0.214 209 Q CA 0.000 55.788 55.803 -0.025 0.000 1.022 209 Q CB 0.000 28.737 28.738 -0.002 0.000 1.108 209 Q HN 0.000 nan 8.270 nan 0.000 0.481