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 2f16_1_H DATA FIRST_RESID 1 DATA SEQUENCE TTIVGVKFNP GVVIAADTRS TQGPIVADKN CAKLHRISPK IWCAGAGTAA DATA SEQUENCE DTEAVTQLIG SNIELHSLYT SREPRVVSAL QMLKQHLFKY QXGHIGAYLI DATA SEQUENCE VAGVDTGSHL FSIHAHGSTD VGYYLSLGSG SLAAMAVLES HWKQDLTKEE DATA SEQUENCE AIKLASDAIQ AGIWNDLGSG SNVDVCVMEI GKDAEYLXRN YLTPNVREEK DATA SEQUENCE QKSYKFPRGT TAVLKESIVN ICD 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 T HA 0.000 nan 4.350 nan 0.000 0.228 1 T C 0.000 174.694 174.700 -0.010 0.000 1.109 1 T CA 0.000 62.096 62.100 -0.008 0.000 1.349 1 T CB 0.000 68.871 68.868 0.006 0.000 0.612 2 T N 3.395 117.945 114.554 -0.006 0.000 2.864 2 T HA 0.707 5.057 4.350 -0.000 0.000 0.299 2 T C -0.269 174.441 174.700 0.016 0.000 1.011 2 T CA -0.634 61.466 62.100 -0.000 0.000 0.975 2 T CB 0.125 68.985 68.868 -0.013 0.000 0.962 2 T HN 0.651 nan 8.240 nan 0.000 0.448 3 I N 1.097 121.685 120.570 0.030 0.000 2.608 3 I HA 0.948 5.118 4.170 -0.000 0.000 0.295 3 I C -0.472 175.679 176.117 0.056 0.000 1.049 3 I CA -1.442 59.887 61.300 0.048 0.000 1.063 3 I CB 2.048 40.086 38.000 0.064 0.000 1.248 3 I HN 0.426 nan 8.210 nan 0.000 0.424 4 V N 1.284 121.238 119.914 0.067 0.000 3.130 4 V HA 1.058 5.178 4.120 -0.000 0.000 0.310 4 V C -0.303 175.847 176.094 0.093 0.000 1.158 4 V CA -0.391 61.958 62.300 0.082 0.000 1.029 4 V CB 1.539 33.418 31.823 0.094 0.000 1.057 4 V HN 1.148 nan 8.190 nan 0.000 0.436 5 G N 0.237 109.101 108.800 0.107 0.000 2.701 5 G HA2 0.676 4.636 3.960 -0.000 0.000 0.300 5 G HA3 0.676 4.636 3.960 -0.000 0.000 0.300 5 G C -1.707 173.288 174.900 0.159 0.000 1.410 5 G CA -0.682 44.486 45.100 0.114 0.000 1.014 5 G HN 1.208 nan 8.290 nan 0.000 0.509 6 V N 2.711 122.740 119.914 0.192 0.000 2.612 6 V HA 0.417 4.537 4.120 -0.000 0.000 0.301 6 V C -0.438 175.844 176.094 0.312 0.000 1.059 6 V CA -1.180 61.292 62.300 0.287 0.000 0.886 6 V CB 1.991 33.989 31.823 0.293 0.000 1.007 6 V HN 0.674 nan 8.190 nan 0.000 0.426 7 K N 4.295 124.904 120.400 0.348 0.000 2.218 7 K HA 0.614 4.934 4.320 -0.000 0.000 0.276 7 K C -0.638 176.174 176.600 0.353 0.000 1.022 7 K CA -0.039 56.410 56.287 0.270 0.000 0.946 7 K CB 1.596 34.277 32.500 0.302 0.000 1.000 7 K HN 0.624 nan 8.250 nan 0.000 0.468 8 F N -1.014 119.008 119.950 0.121 0.000 2.679 8 F HA 0.306 4.833 4.527 -0.000 0.000 0.341 8 F C 0.339 176.162 175.800 0.038 0.000 1.095 8 F CA -1.588 56.449 58.000 0.062 0.000 1.004 8 F CB -0.024 38.992 39.000 0.025 0.000 1.388 8 F HN 0.427 nan 8.300 nan 0.000 0.505 9 N N -0.312 118.505 118.700 0.194 0.000 2.775 9 N HA 0.039 4.779 4.740 -0.000 0.000 0.321 9 N C -2.532 172.929 175.510 -0.082 0.000 1.172 9 N CA -1.034 52.044 53.050 0.047 0.000 1.171 9 N CB -1.283 37.259 38.487 0.091 0.000 1.415 9 N HN 0.387 nan 8.380 nan 0.000 0.533 10 P HA 0.015 nan 4.420 nan 0.000 0.234 10 P C 0.521 177.871 177.300 0.084 0.000 1.457 10 P CA 0.401 63.546 63.100 0.075 0.000 0.891 10 P CB -0.308 31.431 31.700 0.066 0.000 1.734 11 G N -1.092 106.923 108.800 -1.308 0.000 3.212 11 G HA2 0.633 4.593 3.960 -0.000 0.000 0.188 11 G HA3 0.633 4.593 3.960 -0.000 0.000 0.188 11 G C -1.248 173.066 174.900 -0.977 0.000 1.254 11 G CA -0.420 44.056 45.100 -1.040 0.000 0.957 11 G HN 0.183 nan 8.290 nan 0.000 0.596 12 V N -1.297 118.434 119.914 -0.304 0.000 3.048 12 V HA 0.698 4.818 4.120 -0.000 0.000 0.303 12 V C -1.449 174.811 176.094 0.277 0.000 1.214 12 V CA -0.628 61.700 62.300 0.047 0.000 0.984 12 V CB 1.817 33.634 31.823 -0.010 0.000 1.054 12 V HN 1.103 nan 8.190 nan 0.000 0.430 13 V N 7.323 127.402 119.914 0.275 0.000 2.823 13 V HA 0.820 4.940 4.120 -0.000 0.000 0.312 13 V C -0.858 175.301 176.094 0.108 0.000 1.072 13 V CA -0.336 62.061 62.300 0.162 0.000 0.937 13 V CB 1.928 33.812 31.823 0.102 0.000 1.013 13 V HN 1.084 nan 8.190 nan 0.000 0.430 14 I N 3.706 124.315 120.570 0.065 0.000 2.769 14 I HA 1.037 5.207 4.170 -0.000 0.000 0.298 14 I C -0.528 175.615 176.117 0.044 0.000 1.128 14 I CA -0.690 60.655 61.300 0.076 0.000 1.031 14 I CB 1.977 40.046 38.000 0.115 0.000 1.235 14 I HN 0.877 nan 8.210 nan 0.000 0.423 15 A N 3.629 126.479 122.820 0.050 0.000 2.566 15 A HA 1.052 5.372 4.320 -0.000 0.000 0.292 15 A C -1.026 176.588 177.584 0.050 0.000 1.112 15 A CA -0.264 51.792 52.037 0.032 0.000 0.707 15 A CB 1.821 20.822 19.000 0.002 0.000 1.302 15 A HN 1.696 nan 8.150 nan 0.000 0.409 16 A N 0.366 123.211 122.820 0.042 0.000 2.601 16 A HA 0.681 5.001 4.320 -0.000 0.000 0.291 16 A C -1.060 176.533 177.584 0.014 0.000 1.075 16 A CA -0.066 51.993 52.037 0.036 0.000 0.671 16 A CB 0.792 19.825 19.000 0.055 0.000 1.277 16 A HN 1.153 nan 8.150 nan 0.000 0.417 17 D N -0.581 119.816 120.400 -0.005 0.000 2.478 17 D HA 0.411 5.051 4.640 -0.000 0.000 0.274 17 D C 0.663 176.955 176.300 -0.014 0.000 1.234 17 D CA 0.628 54.608 54.000 -0.033 0.000 1.069 17 D CB 0.708 41.470 40.800 -0.063 0.000 1.113 17 D HN 0.773 nan 8.370 nan 0.000 0.571 18 T N -4.081 110.458 114.554 -0.025 0.000 3.231 18 T HA 0.192 4.542 4.350 -0.000 0.000 0.292 18 T C 0.588 175.284 174.700 -0.006 0.000 1.001 18 T CA -0.692 61.404 62.100 -0.007 0.000 0.920 18 T CB 0.082 68.946 68.868 -0.006 0.000 1.140 18 T HN 0.449 nan 8.240 nan 0.000 0.525 19 R N 1.160 121.652 120.500 -0.014 0.000 2.428 19 R HA 0.644 4.984 4.340 -0.000 0.000 0.294 19 R C -0.926 175.377 176.300 0.004 0.000 1.000 19 R CA -0.302 55.793 56.100 -0.008 0.000 0.960 19 R CB 1.176 31.465 30.300 -0.019 0.000 1.076 19 R HN 0.192 nan 8.270 nan 0.000 0.475 20 S N 2.024 117.730 115.700 0.010 0.000 2.500 20 S HA 0.529 4.999 4.470 -0.000 0.000 0.301 20 S C -0.997 173.611 174.600 0.013 0.000 1.092 20 S CA -0.480 57.730 58.200 0.016 0.000 1.030 20 S CB 1.468 64.682 63.200 0.022 0.000 1.031 20 S HN 0.734 nan 8.310 nan 0.000 0.483 21 T N 1.704 116.267 114.554 0.014 0.000 2.906 21 T HA 0.604 4.954 4.350 -0.000 0.000 0.295 21 T C -1.238 173.471 174.700 0.014 0.000 1.075 21 T CA -0.792 61.315 62.100 0.012 0.000 1.005 21 T CB 1.800 70.673 68.868 0.009 0.000 1.136 21 T HN 0.551 nan 8.240 nan 0.000 0.498 22 Q N 0.916 120.724 119.800 0.012 0.000 2.414 22 Q HA 0.487 4.827 4.340 -0.000 0.000 0.256 22 Q C 0.631 176.637 176.000 0.011 0.000 0.974 22 Q CA -0.058 55.753 55.803 0.012 0.000 0.723 22 Q CB 1.262 30.007 28.738 0.012 0.000 1.281 22 Q HN 1.375 nan 8.270 nan 0.000 0.470 23 G N 4.319 113.126 108.800 0.011 0.000 2.574 23 G HA2 -0.271 3.689 3.960 -0.000 0.000 0.286 23 G HA3 -0.271 3.689 3.960 -0.000 0.000 0.286 23 G C -1.649 173.257 174.900 0.010 0.000 1.212 23 G CA 0.113 45.219 45.100 0.010 0.000 0.979 23 G HN 0.579 nan 8.290 nan 0.000 0.557 24 P HA 0.318 nan 4.420 nan 0.000 0.257 24 P C 0.280 177.587 177.300 0.011 0.000 1.281 24 P CA 0.238 63.344 63.100 0.011 0.000 0.826 24 P CB 0.297 32.004 31.700 0.011 0.000 1.237 25 I N 1.176 121.753 120.570 0.010 0.000 2.353 25 I HA 0.121 4.291 4.170 -0.000 0.000 0.293 25 I C 0.339 176.462 176.117 0.010 0.000 0.992 25 I CA -0.978 60.328 61.300 0.010 0.000 1.268 25 I CB 2.124 40.129 38.000 0.009 0.000 1.387 25 I HN -0.310 nan 8.210 nan 0.000 0.478 26 V N 7.599 127.519 119.914 0.010 0.000 2.415 26 V HA 0.134 4.254 4.120 -0.000 0.000 0.267 26 V C 1.272 177.373 176.094 0.011 0.000 1.042 26 V CA 0.015 62.321 62.300 0.010 0.000 1.000 26 V CB 0.630 32.459 31.823 0.010 0.000 1.015 26 V HN 0.974 nan 8.190 nan 0.000 0.478 27 A N 3.934 126.761 122.820 0.012 0.000 1.874 27 A HA 0.031 4.351 4.320 -0.000 0.000 0.214 27 A C 0.968 178.560 177.584 0.014 0.000 1.189 27 A CA 0.953 52.998 52.037 0.013 0.000 0.615 27 A CB 0.016 19.024 19.000 0.014 0.000 0.830 27 A HN 0.707 nan 8.150 nan 0.000 0.443 28 D N -1.672 118.736 120.400 0.014 0.000 2.757 28 D HA 0.409 5.049 4.640 -0.000 0.000 0.249 28 D C 0.022 176.329 176.300 0.011 0.000 1.168 28 D CA -0.402 53.607 54.000 0.015 0.000 0.870 28 D CB 1.498 42.309 40.800 0.019 0.000 1.411 28 D HN 0.063 nan 8.370 nan 0.000 0.525 29 K N 1.635 122.041 120.400 0.011 0.000 2.393 29 K HA 0.157 4.477 4.320 -0.000 0.000 0.193 29 K C 0.433 177.035 176.600 0.004 0.000 1.026 29 K CA 0.134 56.424 56.287 0.006 0.000 1.064 29 K CB 0.351 32.856 32.500 0.009 0.000 0.833 29 K HN 0.299 nan 8.250 nan 0.000 0.521 30 N N 0.997 119.702 118.700 0.010 0.000 2.635 30 N HA 0.047 4.787 4.740 -0.000 0.000 0.252 30 N C -0.737 174.785 175.510 0.020 0.000 1.589 30 N CA -0.438 52.618 53.050 0.011 0.000 0.828 30 N CB 0.386 38.880 38.487 0.011 0.000 1.403 30 N HN 0.137 nan 8.380 nan 0.000 0.518 31 C N -0.132 119.181 119.300 0.021 0.000 2.470 31 C HA 0.892 5.352 4.460 -0.000 0.000 0.350 31 C C 0.939 175.948 174.990 0.031 0.000 1.341 31 C CA -0.546 58.489 59.018 0.029 0.000 2.440 31 C CB 0.404 28.162 27.740 0.031 0.000 2.295 31 C HN 0.463 nan 8.230 nan 0.000 0.645 32 A N 0.997 123.833 122.820 0.027 0.000 2.293 32 A HA 0.539 4.859 4.320 -0.000 0.000 0.312 32 A C 0.527 178.058 177.584 -0.087 0.000 1.309 32 A CA -0.613 51.433 52.037 0.016 0.000 0.839 32 A CB 0.140 19.173 19.000 0.055 0.000 1.155 32 A HN 0.933 nan 8.150 nan 0.000 0.501 33 K N 1.470 121.838 120.400 -0.053 0.000 2.458 33 K HA 0.156 4.476 4.320 -0.000 0.000 0.194 33 K C -0.510 175.981 176.600 -0.183 0.000 1.024 33 K CA 0.049 56.296 56.287 -0.067 0.000 1.108 33 K CB 0.031 32.562 32.500 0.051 0.000 0.846 33 K HN 0.429 nan 8.250 nan 0.000 0.518 34 L N 2.079 123.181 121.223 -0.202 0.000 2.272 34 L HA 0.222 4.562 4.340 -0.000 0.000 0.289 34 L C -0.243 176.449 176.870 -0.296 0.000 1.032 34 L CA -0.318 54.491 54.840 -0.051 0.000 0.810 34 L CB 0.526 42.728 42.059 0.238 0.000 1.205 34 L HN 0.133 nan 8.230 nan 0.000 0.422 35 H N 3.209 122.305 119.070 0.045 0.000 2.621 35 H HA 0.444 5.000 4.556 -0.000 0.000 0.360 35 H C -0.561 174.487 175.328 -0.466 0.000 1.163 35 H CA -0.854 55.091 56.048 -0.172 0.000 1.194 35 H CB 2.297 31.980 29.762 -0.132 0.000 1.649 35 H HN 0.399 nan 8.280 nan 0.000 0.532 36 R N 2.458 122.526 120.500 -0.721 0.000 2.229 36 R HA 0.256 4.596 4.340 -0.000 0.000 0.332 36 R C 0.290 176.234 176.300 -0.593 0.000 0.989 36 R CA -0.258 55.097 56.100 -1.241 0.000 0.842 36 R CB 0.402 29.774 30.300 -1.547 0.000 1.119 36 R HN 0.632 nan 8.270 nan 0.000 0.456 37 I N 1.611 121.912 120.570 -0.448 0.000 2.400 37 I HA -0.072 4.098 4.170 -0.000 0.000 0.248 37 I C 0.568 176.560 176.117 -0.208 0.000 1.109 37 I CA 0.760 61.914 61.300 -0.244 0.000 1.425 37 I CB 0.251 38.163 38.000 -0.147 0.000 1.094 37 I HN 0.653 nan 8.210 nan 0.000 0.425 38 S N -1.665 113.905 115.700 -0.216 0.000 2.671 38 S HA 0.405 4.875 4.470 -0.000 0.000 0.277 38 S C -2.312 172.230 174.600 -0.097 0.000 1.165 38 S CA -1.149 56.982 58.200 -0.114 0.000 0.822 38 S CB 1.334 64.516 63.200 -0.030 0.000 1.150 38 S HN -0.279 nan 8.310 nan 0.000 0.479 39 P HA -0.077 nan 4.420 nan 0.000 0.216 39 P C 0.367 177.862 177.300 0.324 0.000 1.154 39 P CA 1.562 64.750 63.100 0.146 0.000 0.865 39 P CB 0.008 31.781 31.700 0.121 0.000 0.789 40 K N -1.564 118.978 120.400 0.236 0.000 2.537 40 K HA 0.209 4.529 4.320 -0.000 0.000 0.206 40 K C -0.427 176.354 176.600 0.301 0.000 1.041 40 K CA -0.138 56.325 56.287 0.292 0.000 1.090 40 K CB 0.736 33.345 32.500 0.182 0.000 0.833 40 K HN 0.034 nan 8.250 nan 0.000 0.493 41 I N 1.018 121.750 120.570 0.271 0.000 2.542 41 I HA 0.247 4.417 4.170 -0.000 0.000 0.278 41 I C -1.005 175.194 176.117 0.137 0.000 1.069 41 I CA -0.823 60.598 61.300 0.202 0.000 1.100 41 I CB 0.212 38.261 38.000 0.081 0.000 1.204 41 I HN 0.035 nan 8.210 nan 0.000 0.470 42 W N 5.098 126.423 121.300 0.040 0.000 2.509 42 W HA 0.657 5.317 4.660 -0.000 0.000 0.351 42 W C 0.070 176.622 176.519 0.054 0.000 1.107 42 W CA -0.427 56.936 57.345 0.029 0.000 1.264 42 W CB 1.437 30.905 29.460 0.013 0.000 1.312 42 W HN 0.395 nan 8.180 nan 0.000 0.608 43 C N 2.014 121.459 119.300 0.243 0.000 2.626 43 C HA 0.887 5.347 4.460 -0.000 0.000 0.310 43 C C -0.350 174.792 174.990 0.253 0.000 1.191 43 C CA -0.559 58.578 59.018 0.198 0.000 1.517 43 C CB -0.063 27.741 27.740 0.107 0.000 2.102 43 C HN 0.713 nan 8.230 nan 0.000 0.479 44 A N 3.320 126.264 122.820 0.207 0.000 2.288 44 A HA 0.832 5.152 4.320 -0.000 0.000 0.320 44 A C 0.045 177.742 177.584 0.188 0.000 1.217 44 A CA -0.014 52.139 52.037 0.194 0.000 0.840 44 A CB 0.746 19.831 19.000 0.142 0.000 1.179 44 A HN 1.438 nan 8.150 nan 0.000 0.504 45 G N 0.362 109.302 108.800 0.234 0.000 2.495 45 G HA2 0.750 4.710 3.960 -0.000 0.000 0.318 45 G HA3 0.750 4.710 3.960 -0.000 0.000 0.318 45 G C -0.513 174.478 174.900 0.151 0.000 1.257 45 G CA 0.117 45.325 45.100 0.179 0.000 0.962 45 G HN 1.473 nan 8.290 nan 0.000 0.483 46 A N 0.329 123.232 122.820 0.138 0.000 2.469 46 A HA 1.048 5.368 4.320 -0.000 0.000 0.299 46 A C 0.566 178.275 177.584 0.208 0.000 1.098 46 A CA 0.356 52.468 52.037 0.125 0.000 0.737 46 A CB 1.497 20.539 19.000 0.070 0.000 1.312 46 A HN 2.554 nan 8.150 nan 0.000 0.414 47 G N -0.446 108.447 108.800 0.155 0.000 2.785 47 G HA2 0.082 4.042 3.960 -0.000 0.000 0.218 47 G HA3 0.082 4.042 3.960 -0.000 0.000 0.218 47 G C -0.093 174.883 174.900 0.127 0.000 1.251 47 G CA 0.017 45.251 45.100 0.223 0.000 1.129 47 G HN 1.442 nan 8.290 nan 0.000 0.573 48 T N 2.341 116.961 114.554 0.110 0.000 2.747 48 T HA 0.589 4.939 4.350 -0.000 0.000 0.301 48 T C 1.591 176.313 174.700 0.036 0.000 0.952 48 T CA 1.000 63.134 62.100 0.056 0.000 0.983 48 T CB 1.093 69.981 68.868 0.034 0.000 0.930 48 T HN 1.541 nan 8.240 nan 0.000 0.494 49 A N 4.185 127.031 122.820 0.042 0.000 1.894 49 A HA -0.191 4.128 4.320 -0.000 0.000 0.220 49 A C 2.578 180.174 177.584 0.020 0.000 1.237 49 A CA 2.377 54.441 52.037 0.046 0.000 0.660 49 A CB -1.242 17.786 19.000 0.048 0.000 0.835 49 A HN 0.923 nan 8.150 nan 0.000 0.461 50 A N -0.829 121.994 122.820 0.005 0.000 1.917 50 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 50 A C 1.816 179.372 177.584 -0.047 0.000 1.182 50 A CA 2.202 54.230 52.037 -0.017 0.000 0.633 50 A CB -0.700 18.290 19.000 -0.018 0.000 0.819 50 A HN 0.538 nan 8.150 nan 0.000 0.448 51 D N -0.603 119.767 120.400 -0.049 0.000 2.097 51 D HA -0.111 4.529 4.640 -0.000 0.000 0.197 51 D C 2.435 178.669 176.300 -0.111 0.000 0.984 51 D CA 2.218 56.169 54.000 -0.081 0.000 0.826 51 D CB -0.688 40.067 40.800 -0.076 0.000 0.973 51 D HN 0.624 nan 8.370 nan 0.000 0.460 52 T N -0.884 113.612 114.554 -0.097 0.000 2.788 52 T HA -0.188 4.162 4.350 -0.000 0.000 0.268 52 T C 1.865 176.361 174.700 -0.340 0.000 1.044 52 T CA 1.521 63.519 62.100 -0.170 0.000 1.139 52 T CB -0.168 68.653 68.868 -0.078 0.000 0.867 52 T HN -0.023 nan 8.240 nan 0.000 0.454 53 E N 2.259 122.316 120.200 -0.239 0.000 2.047 53 E HA 0.070 4.420 4.350 -0.000 0.000 0.191 53 E C 2.360 178.838 176.600 -0.204 0.000 0.987 53 E CA 1.472 57.727 56.400 -0.241 0.000 0.799 53 E CB -0.950 28.730 29.700 -0.034 0.000 0.752 53 E HN 0.588 nan 8.360 nan 0.000 0.449 54 A N 0.335 123.065 122.820 -0.150 0.000 1.877 54 A HA -0.131 4.189 4.320 -0.000 0.000 0.216 54 A C 2.562 180.038 177.584 -0.179 0.000 1.186 54 A CA 1.677 53.632 52.037 -0.138 0.000 0.620 54 A CB -1.063 17.870 19.000 -0.111 0.000 0.822 54 A HN 0.255 nan 8.150 nan 0.000 0.443 55 V N -0.645 119.152 119.914 -0.195 0.000 2.427 55 V HA -0.168 3.952 4.120 -0.000 0.000 0.248 55 V C 2.599 178.548 176.094 -0.241 0.000 1.051 55 V CA 2.753 64.913 62.300 -0.232 0.000 1.048 55 V CB -0.647 31.078 31.823 -0.163 0.000 0.666 55 V HN 0.615 nan 8.190 nan 0.000 0.456 56 T N -0.505 113.896 114.554 -0.256 0.000 2.821 56 T HA -0.188 4.162 4.350 -0.000 0.000 0.267 56 T C 1.788 176.364 174.700 -0.207 0.000 1.046 56 T CA 1.813 63.759 62.100 -0.258 0.000 1.139 56 T CB -0.104 68.513 68.868 -0.418 0.000 0.871 56 T HN 0.616 nan 8.240 nan 0.000 0.454 57 Q N -0.128 119.558 119.800 -0.189 0.000 2.187 57 Q HA 0.064 4.404 4.340 -0.000 0.000 0.199 57 Q C 2.255 178.170 176.000 -0.142 0.000 0.957 57 Q CA 0.667 56.382 55.803 -0.145 0.000 0.857 57 Q CB -0.191 28.478 28.738 -0.114 0.000 0.929 57 Q HN 0.320 nan 8.270 nan 0.000 0.453 58 L N 0.689 121.811 121.223 -0.169 0.000 1.994 58 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 58 L C 1.942 178.709 176.870 -0.172 0.000 1.071 58 L CA 1.611 56.346 54.840 -0.175 0.000 0.745 58 L CB -0.366 41.544 42.059 -0.248 0.000 0.892 58 L HN 0.098 nan 8.230 nan 0.000 0.431 59 I N 0.030 120.480 120.570 -0.199 0.000 2.315 59 I HA -0.147 4.023 4.170 -0.000 0.000 0.248 59 I C 2.477 178.516 176.117 -0.131 0.000 1.117 59 I CA 1.446 62.646 61.300 -0.167 0.000 1.404 59 I CB -1.226 36.673 38.000 -0.169 0.000 1.071 59 I HN 0.343 nan 8.210 nan 0.000 0.419 60 G N -1.031 107.688 108.800 -0.135 0.000 2.446 60 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.217 60 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.217 60 G C 1.829 176.674 174.900 -0.091 0.000 1.168 60 G CA 1.120 46.148 45.100 -0.120 0.000 0.771 60 G HN 0.422 nan 8.290 nan 0.000 0.551 61 S N 0.737 116.384 115.700 -0.089 0.000 2.353 61 S HA -0.167 4.303 4.470 -0.000 0.000 0.222 61 S C 2.347 176.920 174.600 -0.045 0.000 1.035 61 S CA 1.726 59.888 58.200 -0.063 0.000 1.025 61 S CB -0.429 62.733 63.200 -0.064 0.000 0.902 61 S HN 0.405 nan 8.310 nan 0.000 0.440 62 N N 1.314 119.979 118.700 -0.058 0.000 2.166 62 N HA -0.033 4.707 4.740 -0.000 0.000 0.186 62 N C 1.739 177.240 175.510 -0.014 0.000 1.019 62 N CA 1.101 54.127 53.050 -0.041 0.000 0.856 62 N CB -0.448 37.999 38.487 -0.067 0.000 0.993 62 N HN 0.379 nan 8.380 nan 0.000 0.426 63 I N 1.700 122.247 120.570 -0.039 0.000 2.226 63 I HA -0.191 3.979 4.170 -0.000 0.000 0.245 63 I C 2.404 178.546 176.117 0.041 0.000 1.100 63 I CA 0.973 62.264 61.300 -0.015 0.000 1.374 63 I CB -0.955 37.015 38.000 -0.050 0.000 1.057 63 I HN 0.284 nan 8.210 nan 0.000 0.413 64 E N 1.074 121.280 120.200 0.011 0.000 2.051 64 E HA -0.213 4.137 4.350 -0.000 0.000 0.192 64 E C 2.432 179.061 176.600 0.049 0.000 0.991 64 E CA 1.139 57.551 56.400 0.021 0.000 0.799 64 E CB -0.042 29.656 29.700 -0.004 0.000 0.748 64 E HN 0.419 nan 8.360 nan 0.000 0.449 65 L N 0.392 121.644 121.223 0.048 0.000 2.083 65 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 65 L C 2.886 179.820 176.870 0.107 0.000 1.083 65 L CA 1.278 56.157 54.840 0.065 0.000 0.752 65 L CB -0.692 41.392 42.059 0.042 0.000 0.899 65 L HN 0.378 nan 8.230 nan 0.000 0.433 66 H N -0.822 118.249 119.070 0.002 0.000 2.395 66 H HA -0.140 4.416 4.556 -0.000 0.000 0.299 66 H C 2.427 177.791 175.328 0.060 0.000 1.070 66 H CA 1.598 57.647 56.048 0.002 0.000 1.356 66 H CB 0.427 30.166 29.762 -0.039 0.000 1.401 66 H HN 0.229 nan 8.280 nan 0.000 0.524 67 S N -0.032 115.750 115.700 0.138 0.000 2.356 67 S HA -0.102 4.368 4.470 -0.000 0.000 0.223 67 S C 2.227 176.851 174.600 0.041 0.000 1.032 67 S CA 0.852 59.102 58.200 0.083 0.000 1.005 67 S CB -0.213 63.034 63.200 0.080 0.000 0.867 67 S HN 0.245 nan 8.310 nan 0.000 0.449 68 L N 0.666 121.921 121.223 0.054 0.000 2.042 68 L HA -0.012 4.328 4.340 -0.000 0.000 0.210 68 L C 2.168 179.064 176.870 0.044 0.000 1.076 68 L CA 1.806 56.670 54.840 0.041 0.000 0.749 68 L CB -1.557 40.530 42.059 0.046 0.000 0.893 68 L HN 0.514 nan 8.230 nan 0.000 0.432 69 Y N 0.328 120.579 120.300 -0.082 0.000 2.293 69 Y HA -0.191 4.359 4.550 -0.000 0.000 0.291 69 Y C 2.394 178.209 175.900 -0.141 0.000 1.137 69 Y CA 1.742 59.778 58.100 -0.106 0.000 1.202 69 Y CB -0.086 38.303 38.460 -0.120 0.000 0.990 69 Y HN 0.359 nan 8.280 nan 0.000 0.537 70 T N -4.676 109.901 114.554 0.038 0.000 3.054 70 T HA 0.173 4.523 4.350 -0.000 0.000 0.255 70 T C 0.842 175.525 174.700 -0.029 0.000 1.035 70 T CA 0.431 62.517 62.100 -0.023 0.000 0.941 70 T CB -0.381 68.412 68.868 -0.125 0.000 1.026 70 T HN 0.155 nan 8.240 nan 0.000 0.533 71 S N 0.887 116.573 115.700 -0.023 0.000 3.533 71 S HA -0.165 4.305 4.470 -0.000 0.000 0.347 71 S C 0.170 174.773 174.600 0.005 0.000 1.101 71 S CA 0.623 58.815 58.200 -0.013 0.000 1.009 71 S CB -1.285 61.899 63.200 -0.027 0.000 0.916 71 S HN 0.768 nan 8.310 nan 0.000 0.496 72 R N 0.313 120.823 120.500 0.017 0.000 2.854 72 R HA 0.436 4.776 4.340 -0.000 0.000 0.271 72 R C -0.558 175.774 176.300 0.054 0.000 0.994 72 R CA -1.057 55.064 56.100 0.035 0.000 0.945 72 R CB 0.854 31.180 30.300 0.043 0.000 1.194 72 R HN 0.091 nan 8.270 nan 0.000 0.476 73 E N 2.132 122.367 120.200 0.058 0.000 2.373 73 E HA 0.153 4.503 4.350 -0.000 0.000 0.267 73 E C -2.164 174.483 176.600 0.079 0.000 1.032 73 E CA -1.688 54.751 56.400 0.065 0.000 0.889 73 E CB 0.403 30.142 29.700 0.064 0.000 0.984 73 E HN 0.239 nan 8.360 nan 0.000 0.425 74 P HA 0.127 nan 4.420 nan 0.000 0.271 74 P C -0.366 176.970 177.300 0.060 0.000 1.218 74 P CA 0.093 63.239 63.100 0.076 0.000 0.780 74 P CB 0.647 32.379 31.700 0.053 0.000 0.901 75 R N 1.390 121.911 120.500 0.035 0.000 2.604 75 R HA 0.290 4.630 4.340 -0.000 0.000 0.287 75 R C 1.018 177.305 176.300 -0.022 0.000 0.970 75 R CA -0.860 55.246 56.100 0.010 0.000 0.946 75 R CB 1.021 31.314 30.300 -0.012 0.000 1.127 75 R HN 0.168 nan 8.270 nan 0.000 0.473 76 V N 2.053 121.952 119.914 -0.025 0.000 2.407 76 V HA -0.216 3.904 4.120 -0.000 0.000 0.248 76 V C 2.294 178.374 176.094 -0.024 0.000 1.055 76 V CA 2.003 64.318 62.300 0.025 0.000 1.049 76 V CB -0.531 31.363 31.823 0.118 0.000 0.662 76 V HN 0.769 nan 8.190 nan 0.000 0.455 77 V N -2.249 117.593 119.914 -0.120 0.000 2.720 77 V HA -0.169 3.951 4.120 -0.000 0.000 0.256 77 V C 2.148 178.132 176.094 -0.184 0.000 1.082 77 V CA 2.130 64.312 62.300 -0.196 0.000 1.101 77 V CB -0.907 30.810 31.823 -0.177 0.000 0.693 77 V HN 0.471 nan 8.190 nan 0.000 0.479 78 S N 0.959 116.574 115.700 -0.142 0.000 2.377 78 S HA 0.170 4.640 4.470 -0.000 0.000 0.223 78 S C 2.291 176.796 174.600 -0.158 0.000 1.030 78 S CA 1.227 59.327 58.200 -0.167 0.000 0.970 78 S CB -0.377 62.706 63.200 -0.194 0.000 0.830 78 S HN 0.837 nan 8.310 nan 0.000 0.473 79 A N 1.361 124.110 122.820 -0.118 0.000 1.933 79 A HA -0.044 4.276 4.320 -0.000 0.000 0.218 79 A C 2.086 179.605 177.584 -0.109 0.000 1.175 79 A CA 1.233 53.210 52.037 -0.099 0.000 0.628 79 A CB -0.658 18.310 19.000 -0.053 0.000 0.814 79 A HN 0.412 nan 8.150 nan 0.000 0.444 80 L N -0.872 120.267 121.223 -0.139 0.000 2.141 80 L HA -0.130 4.210 4.340 -0.000 0.000 0.209 80 L C 2.432 179.189 176.870 -0.188 0.000 1.094 80 L CA 2.396 57.115 54.840 -0.200 0.000 0.763 80 L CB -0.406 41.398 42.059 -0.425 0.000 0.908 80 L HN 0.483 nan 8.230 nan 0.000 0.437 81 Q N -1.223 118.469 119.800 -0.181 0.000 2.096 81 Q HA -0.099 4.241 4.340 -0.000 0.000 0.197 81 Q C 2.115 178.054 176.000 -0.101 0.000 0.964 81 Q CA 1.688 57.402 55.803 -0.148 0.000 0.838 81 Q CB -0.083 28.564 28.738 -0.150 0.000 0.906 81 Q HN 0.514 nan 8.270 nan 0.000 0.444 82 M N -0.612 118.924 119.600 -0.106 0.000 2.099 82 M HA -0.139 4.341 4.480 -0.000 0.000 0.262 82 M C 1.942 178.222 176.300 -0.034 0.000 1.067 82 M CA 1.267 56.521 55.300 -0.077 0.000 1.124 82 M CB -0.284 32.247 32.600 -0.114 0.000 1.353 82 M HN 0.209 nan 8.290 nan 0.000 0.410 83 L N 0.562 121.751 121.223 -0.057 0.000 1.994 83 L HA -0.239 4.101 4.340 -0.000 0.000 0.208 83 L C 2.621 179.510 176.870 0.033 0.000 1.071 83 L CA 1.732 56.555 54.840 -0.028 0.000 0.745 83 L CB -0.790 41.235 42.059 -0.057 0.000 0.892 83 L HN 0.339 nan 8.230 nan 0.000 0.431 84 K N -0.016 120.383 120.400 -0.003 0.000 2.097 84 K HA -0.214 4.106 4.320 -0.000 0.000 0.206 84 K C 1.892 178.542 176.600 0.084 0.000 1.049 84 K CA 1.519 57.821 56.287 0.025 0.000 0.933 84 K CB -0.320 32.160 32.500 -0.034 0.000 0.717 84 K HN 0.345 nan 8.250 nan 0.000 0.442 85 Q N -0.554 119.283 119.800 0.062 0.000 2.230 85 Q HA -0.144 4.196 4.340 -0.000 0.000 0.202 85 Q C 1.873 177.974 176.000 0.168 0.000 0.963 85 Q CA 1.371 57.230 55.803 0.094 0.000 0.866 85 Q CB -0.154 28.600 28.738 0.026 0.000 0.931 85 Q HN 0.591 nan 8.270 nan 0.000 0.452 86 H N 0.866 119.980 119.070 0.073 0.000 2.307 86 H HA 0.001 4.557 4.556 -0.000 0.000 0.303 86 H C 1.857 177.289 175.328 0.173 0.000 1.073 86 H CA 1.271 57.387 56.048 0.114 0.000 1.338 86 H CB -0.018 29.776 29.762 0.055 0.000 1.389 86 H HN 0.068 nan 8.280 nan 0.000 0.503 87 L N -0.755 120.572 121.223 0.174 0.000 2.042 87 L HA -0.168 4.172 4.340 -0.000 0.000 0.210 87 L C 2.231 179.129 176.870 0.048 0.000 1.076 87 L CA 1.369 56.252 54.840 0.070 0.000 0.749 87 L CB -0.550 41.525 42.059 0.027 0.000 0.893 87 L HN 0.293 nan 8.230 nan 0.000 0.432 88 F N 1.111 121.052 119.950 -0.015 0.000 2.126 88 F HA -0.270 4.257 4.527 -0.000 0.000 0.299 88 F C 2.616 178.380 175.800 -0.060 0.000 1.096 88 F CA 1.804 59.790 58.000 -0.024 0.000 1.255 88 F CB -0.167 38.819 39.000 -0.022 0.000 0.997 88 F HN -0.104 nan 8.300 nan 0.000 0.479 89 K N -0.761 119.625 120.400 -0.023 0.000 2.074 89 K HA -0.242 4.078 4.320 -0.000 0.000 0.209 89 K C 1.180 177.508 176.600 -0.453 0.000 1.048 89 K CA 1.786 57.940 56.287 -0.222 0.000 0.926 89 K CB -0.480 31.879 32.500 -0.235 0.000 0.713 89 K HN 0.376 nan 8.250 nan 0.000 0.444 90 Y N 2.117 122.269 120.300 -0.247 0.000 2.537 90 Y HA 0.077 4.627 4.550 -0.000 0.000 0.303 90 Y C 0.161 175.944 175.900 -0.194 0.000 1.176 90 Y CA -0.457 57.532 58.100 -0.185 0.000 1.273 90 Y CB -0.183 38.162 38.460 -0.193 0.000 1.110 90 Y HN 0.093 nan 8.280 nan 0.000 0.518 94 H N 0.343 119.313 119.070 -0.166 0.000 2.521 94 H HA 0.165 4.721 4.556 -0.000 0.000 0.286 94 H C 0.739 175.998 175.328 -0.116 0.000 1.034 94 H CA 0.577 56.571 56.048 -0.090 0.000 1.278 94 H CB 0.598 30.352 29.762 -0.015 0.000 1.386 94 H HN 0.269 nan 8.280 nan 0.000 0.567 95 I N 1.674 122.197 120.570 -0.079 0.000 2.287 95 I HA 0.094 4.264 4.170 -0.000 0.000 0.290 95 I C 0.892 176.902 176.117 -0.179 0.000 1.069 95 I CA -0.382 60.832 61.300 -0.143 0.000 1.237 95 I CB 1.303 39.180 38.000 -0.206 0.000 1.418 95 I HN 0.032 nan 8.210 nan 0.000 0.481 96 G N 6.148 114.877 108.800 -0.118 0.000 2.991 96 G HA2 0.333 4.293 3.960 -0.000 0.000 0.262 96 G HA3 0.333 4.293 3.960 -0.000 0.000 0.262 96 G C 0.298 175.107 174.900 -0.151 0.000 0.765 96 G CA -0.194 44.844 45.100 -0.104 0.000 2.051 96 G HN 0.652 nan 8.290 nan 0.000 0.602 97 A N 1.365 123.973 122.820 -0.355 0.000 2.287 97 A HA 0.743 5.063 4.320 -0.000 0.000 0.317 97 A C -1.286 175.985 177.584 -0.523 0.000 1.220 97 A CA -0.687 51.184 52.037 -0.278 0.000 0.835 97 A CB 0.925 19.812 19.000 -0.188 0.000 1.180 97 A HN 0.435 nan 8.150 nan 0.000 0.500 98 Y N 2.655 122.917 120.300 -0.063 0.000 2.338 98 Y HA 0.554 5.104 4.550 -0.000 0.000 0.328 98 Y C -0.250 175.600 175.900 -0.082 0.000 0.965 98 Y CA -0.440 57.591 58.100 -0.115 0.000 1.208 98 Y CB 1.551 39.926 38.460 -0.143 0.000 1.132 98 Y HN 0.558 nan 8.280 nan 0.000 0.469 99 L N 4.183 125.413 121.223 0.012 0.000 2.341 99 L HA 0.641 4.981 4.340 -0.000 0.000 0.267 99 L C -0.850 176.052 176.870 0.055 0.000 1.009 99 L CA -1.143 53.720 54.840 0.038 0.000 0.819 99 L CB 2.154 44.221 42.059 0.013 0.000 1.323 99 L HN 0.402 nan 8.230 nan 0.000 0.425 100 I N 3.109 123.730 120.570 0.085 0.000 2.371 100 I HA 0.272 4.442 4.170 -0.000 0.000 0.282 100 I C -0.291 175.903 176.117 0.128 0.000 1.031 100 I CA -0.370 60.990 61.300 0.100 0.000 1.180 100 I CB 1.631 39.687 38.000 0.095 0.000 1.336 100 I HN 0.250 nan 8.210 nan 0.000 0.467 101 V N 6.981 126.986 119.914 0.152 0.000 2.394 101 V HA 0.889 5.009 4.120 -0.000 0.000 0.282 101 V C 0.005 176.217 176.094 0.197 0.000 1.031 101 V CA -0.064 62.340 62.300 0.172 0.000 0.881 101 V CB 1.361 33.277 31.823 0.156 0.000 0.982 101 V HN 0.844 nan 8.190 nan 0.000 0.451 102 A N 4.691 127.618 122.820 0.178 0.000 2.485 102 A HA 1.095 5.415 4.320 -0.000 0.000 0.292 102 A C 0.005 177.699 177.584 0.184 0.000 1.147 102 A CA -0.200 51.925 52.037 0.148 0.000 0.750 102 A CB 1.939 21.009 19.000 0.117 0.000 1.331 102 A HN 2.166 nan 8.150 nan 0.000 0.419 103 G N -1.771 107.124 108.800 0.159 0.000 2.336 103 G HA2 0.609 4.569 3.960 -0.000 0.000 0.300 103 G HA3 0.609 4.569 3.960 -0.000 0.000 0.300 103 G C -1.141 173.855 174.900 0.160 0.000 1.375 103 G CA 0.175 45.383 45.100 0.180 0.000 0.885 103 G HN 2.084 nan 8.290 nan 0.000 0.599 104 V N -1.351 118.650 119.914 0.145 0.000 2.628 104 V HA 0.957 5.077 4.120 -0.000 0.000 0.306 104 V C 0.099 176.276 176.094 0.139 0.000 1.045 104 V CA 0.393 62.761 62.300 0.114 0.000 0.905 104 V CB 1.563 33.420 31.823 0.056 0.000 0.997 104 V HN 1.291 nan 8.190 nan 0.000 0.436 105 D N 1.400 121.891 120.400 0.151 0.000 2.582 105 D HA 0.074 4.714 4.640 -0.000 0.000 0.126 105 D C 1.422 177.790 176.300 0.113 0.000 1.413 105 D CA 1.293 55.371 54.000 0.130 0.000 1.518 105 D CB -0.530 40.351 40.800 0.136 0.000 1.965 105 D HN 1.259 nan 8.370 nan 0.000 0.196 106 T N -1.911 112.720 114.554 0.128 0.000 7.416 106 T HA 0.030 4.380 4.350 -0.000 0.000 0.282 106 T C 1.186 175.968 174.700 0.136 0.000 1.069 106 T CA 2.582 64.771 62.100 0.147 0.000 2.306 106 T CB -1.844 67.135 68.868 0.185 0.000 2.707 106 T HN 1.779 nan 8.240 nan 0.000 1.230 107 G N -0.313 108.540 108.800 0.088 0.000 2.298 107 G HA2 0.377 4.337 3.960 -0.000 0.000 0.309 107 G HA3 0.377 4.337 3.960 -0.000 0.000 0.309 107 G C -0.458 174.311 174.900 -0.218 0.000 1.279 107 G CA 0.002 45.051 45.100 -0.085 0.000 1.042 107 G HN 1.832 nan 8.290 nan 0.000 0.480 108 S N -0.153 115.294 115.700 -0.422 0.000 2.509 108 S HA 0.847 5.317 4.470 -0.000 0.000 0.297 108 S C -0.456 173.714 174.600 -0.716 0.000 1.118 108 S CA -0.453 57.514 58.200 -0.389 0.000 1.074 108 S CB 1.525 64.554 63.200 -0.284 0.000 1.038 108 S HN 0.938 nan 8.310 nan 0.000 0.498 109 H N 1.188 120.169 119.070 -0.147 0.000 2.865 109 H HA 0.678 5.234 4.556 -0.000 0.000 0.372 109 H C -1.504 173.592 175.328 -0.387 0.000 1.173 109 H CA -0.831 55.019 56.048 -0.329 0.000 1.147 109 H CB 1.853 31.430 29.762 -0.308 0.000 1.805 109 H HN 0.576 nan 8.280 nan 0.000 0.553 110 L N 2.211 123.095 121.223 -0.564 0.000 2.482 110 L HA 0.464 4.804 4.340 -0.000 0.000 0.269 110 L C -1.980 174.542 176.870 -0.580 0.000 0.967 110 L CA -0.306 54.300 54.840 -0.392 0.000 0.851 110 L CB 0.891 42.827 42.059 -0.206 0.000 1.242 110 L HN 0.398 nan 8.230 nan 0.000 0.404 111 F N 1.451 121.414 119.950 0.023 0.000 2.675 111 F HA 0.859 5.386 4.527 -0.000 0.000 0.324 111 F C 0.053 175.860 175.800 0.012 0.000 1.106 111 F CA -0.438 57.564 58.000 0.003 0.000 0.970 111 F CB 2.315 41.316 39.000 0.002 0.000 1.385 111 F HN 0.459 nan 8.300 nan 0.000 0.489 112 S N 0.584 116.435 115.700 0.251 0.000 2.546 112 S HA 0.913 5.383 4.470 -0.000 0.000 0.274 112 S C -1.405 173.275 174.600 0.133 0.000 1.121 112 S CA -0.669 57.619 58.200 0.145 0.000 0.887 112 S CB 1.693 64.962 63.200 0.116 0.000 1.094 112 S HN 0.524 nan 8.310 nan 0.000 0.474 113 I N 2.411 123.027 120.570 0.076 0.000 2.582 113 I HA 0.461 4.631 4.170 -0.000 0.000 0.292 113 I C -0.317 175.814 176.117 0.024 0.000 1.066 113 I CA -0.741 60.604 61.300 0.076 0.000 1.053 113 I CB 2.063 40.074 38.000 0.017 0.000 1.241 113 I HN 0.658 nan 8.210 nan 0.000 0.421 114 H N 3.069 122.173 119.070 0.057 0.000 2.502 114 H HA 0.344 4.900 4.556 -0.000 0.000 0.338 114 H C 0.825 176.058 175.328 -0.158 0.000 1.155 114 H CA -0.310 55.779 56.048 0.068 0.000 1.237 114 H CB 2.320 32.207 29.762 0.209 0.000 1.534 114 H HN 0.840 nan 8.280 nan 0.000 0.523 115 A N 2.119 124.645 122.820 -0.490 0.000 1.971 115 A HA -0.252 4.068 4.320 -0.000 0.000 0.222 115 A C 1.654 179.062 177.584 -0.295 0.000 1.182 115 A CA 1.657 53.357 52.037 -0.561 0.000 0.649 115 A CB -0.680 17.826 19.000 -0.823 0.000 0.818 115 A HN 0.741 nan 8.150 nan 0.000 0.458 116 H N -1.913 117.132 119.070 -0.042 0.000 2.529 116 H HA 0.160 4.716 4.556 -0.000 0.000 0.277 116 H C 1.730 177.110 175.328 0.087 0.000 0.999 116 H CA 1.104 57.140 56.048 -0.020 0.000 1.256 116 H CB 0.178 29.942 29.762 0.004 0.000 1.402 116 H HN 0.707 nan 8.280 nan 0.000 0.566 117 G N 0.965 109.886 108.800 0.203 0.000 2.183 117 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.168 117 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.168 117 G C 0.330 175.330 174.900 0.168 0.000 1.008 117 G CA 0.257 45.494 45.100 0.228 0.000 0.677 117 G HN 0.496 nan 8.290 nan 0.000 0.498 118 S N 0.405 116.202 115.700 0.162 0.000 2.586 118 S HA 0.782 5.252 4.470 -0.000 0.000 0.274 118 S C 0.212 174.870 174.600 0.096 0.000 1.281 118 S CA 0.624 58.878 58.200 0.089 0.000 1.035 118 S CB 1.967 65.198 63.200 0.051 0.000 0.962 118 S HN 1.402 nan 8.310 nan 0.000 0.512 119 T N -0.373 114.202 114.554 0.035 0.000 2.924 119 T HA 0.708 5.058 4.350 -0.000 0.000 0.291 119 T C -1.414 173.314 174.700 0.048 0.000 1.045 119 T CA -0.863 61.257 62.100 0.034 0.000 1.015 119 T CB 1.588 70.407 68.868 -0.083 0.000 1.103 119 T HN 0.650 nan 8.240 nan 0.000 0.496 120 D N 0.126 120.586 120.400 0.100 0.000 2.661 120 D HA 0.538 5.178 4.640 -0.000 0.000 0.228 120 D C -1.321 175.084 176.300 0.175 0.000 1.183 120 D CA -0.397 53.660 54.000 0.096 0.000 0.844 120 D CB 2.896 43.741 40.800 0.076 0.000 1.555 120 D HN 0.531 nan 8.370 nan 0.000 0.453 121 V N 0.105 120.084 119.914 0.108 0.000 2.680 121 V HA 0.936 5.056 4.120 -0.000 0.000 0.309 121 V C -0.393 175.617 176.094 -0.139 0.000 1.052 121 V CA 0.031 62.372 62.300 0.069 0.000 0.908 121 V CB 1.518 33.423 31.823 0.136 0.000 1.001 121 V HN 0.740 nan 8.190 nan 0.000 0.431 122 G N 3.843 112.480 108.800 -0.272 0.000 2.550 122 G HA2 0.339 4.299 3.960 -0.000 0.000 0.293 122 G HA3 0.339 4.299 3.960 -0.000 0.000 0.293 122 G C -1.015 173.610 174.900 -0.457 0.000 1.402 122 G CA -0.211 44.645 45.100 -0.405 0.000 0.784 122 G HN 0.651 nan 8.290 nan 0.000 0.482 123 Y N -0.529 119.617 120.300 -0.256 0.000 2.517 123 Y HA 0.276 4.826 4.550 -0.000 0.000 0.281 123 Y C 0.555 176.471 175.900 0.027 0.000 1.125 123 Y CA 0.714 58.789 58.100 -0.042 0.000 1.283 123 Y CB 0.394 38.937 38.460 0.138 0.000 1.042 123 Y HN 0.533 nan 8.280 nan 0.000 0.547 124 Y N -1.762 118.443 120.300 -0.159 0.000 2.482 124 Y HA 0.727 5.277 4.550 -0.000 0.000 0.334 124 Y C -1.789 174.053 175.900 -0.097 0.000 1.091 124 Y CA -2.487 55.540 58.100 -0.120 0.000 1.027 124 Y CB 0.647 38.960 38.460 -0.245 0.000 1.306 124 Y HN -0.223 nan 8.280 nan 0.000 0.446 125 L N 3.045 124.268 121.223 -0.001 0.000 2.479 125 L HA 0.917 5.257 4.340 -0.000 0.000 0.255 125 L C -0.818 176.085 176.870 0.055 0.000 1.026 125 L CA -1.074 53.748 54.840 -0.030 0.000 0.842 125 L CB 2.802 44.841 42.059 -0.034 0.000 1.444 125 L HN 0.916 nan 8.230 nan 0.000 0.409 126 S N 0.686 116.413 115.700 0.045 0.000 2.537 126 S HA 0.869 5.339 4.470 -0.000 0.000 0.271 126 S C -1.423 173.197 174.600 0.033 0.000 1.148 126 S CA -0.784 57.447 58.200 0.052 0.000 0.868 126 S CB 1.872 65.112 63.200 0.066 0.000 1.115 126 S HN 0.549 nan 8.310 nan 0.000 0.461 127 L N 1.023 122.258 121.223 0.019 0.000 2.415 127 L HA 0.908 5.248 4.340 -0.000 0.000 0.256 127 L C 0.432 177.286 176.870 -0.026 0.000 1.010 127 L CA -0.120 54.710 54.840 -0.015 0.000 0.826 127 L CB 2.105 44.142 42.059 -0.038 0.000 1.405 127 L HN 1.443 nan 8.230 nan 0.000 0.410 128 G N 0.250 109.006 108.800 -0.074 0.000 2.434 128 G HA2 -0.149 3.811 3.960 -0.000 0.000 0.671 128 G HA3 -0.149 3.811 3.960 -0.000 0.000 0.671 128 G C 0.312 175.176 174.900 -0.060 0.000 1.280 128 G CA -0.079 44.977 45.100 -0.074 0.000 0.975 128 G HN 0.842 nan 8.290 nan 0.000 0.510 129 S N -1.102 114.569 115.700 -0.048 0.000 2.453 129 S HA 0.193 4.663 4.470 -0.000 0.000 0.231 129 S C 2.241 176.832 174.600 -0.014 0.000 1.005 129 S CA 1.777 59.958 58.200 -0.032 0.000 0.949 129 S CB 0.116 63.300 63.200 -0.026 0.000 0.774 129 S HN 2.049 nan 8.310 nan 0.000 0.510 130 G N 0.905 109.699 108.800 -0.011 0.000 2.880 130 G HA2 0.024 3.984 3.960 -0.000 0.000 0.209 130 G HA3 0.024 3.984 3.960 -0.000 0.000 0.209 130 G C 1.255 176.161 174.900 0.011 0.000 1.157 130 G CA 0.440 45.540 45.100 -0.000 0.000 0.779 130 G HN 0.528 nan 8.290 nan 0.000 0.539 131 S N 0.131 115.835 115.700 0.006 0.000 2.400 131 S HA -0.182 4.288 4.470 -0.000 0.000 0.234 131 S C 2.289 176.907 174.600 0.029 0.000 1.049 131 S CA 1.398 59.608 58.200 0.018 0.000 1.039 131 S CB -0.146 63.058 63.200 0.006 0.000 0.856 131 S HN 0.194 nan 8.310 nan 0.000 0.465 132 L N 0.898 122.135 121.223 0.024 0.000 2.179 132 L HA 0.253 4.593 4.340 -0.000 0.000 0.208 132 L C 2.658 179.549 176.870 0.036 0.000 1.096 132 L CA 1.448 56.306 54.840 0.030 0.000 0.779 132 L CB -1.055 41.018 42.059 0.023 0.000 0.922 132 L HN 0.369 nan 8.230 nan 0.000 0.443 133 A N -0.596 122.247 122.820 0.037 0.000 1.872 133 A HA -0.065 4.255 4.320 -0.000 0.000 0.214 133 A C 2.494 180.110 177.584 0.053 0.000 1.187 133 A CA 1.523 53.588 52.037 0.047 0.000 0.614 133 A CB -0.900 18.131 19.000 0.052 0.000 0.826 133 A HN 0.343 nan 8.150 nan 0.000 0.442 134 A N -0.753 122.098 122.820 0.052 0.000 1.851 134 A HA -0.191 4.129 4.320 -0.000 0.000 0.216 134 A C 2.189 179.819 177.584 0.076 0.000 1.195 134 A CA 2.471 54.547 52.037 0.064 0.000 0.622 134 A CB -0.591 18.445 19.000 0.060 0.000 0.831 134 A HN 0.551 nan 8.150 nan 0.000 0.444 135 M N 0.316 119.962 119.600 0.076 0.000 2.267 135 M HA -0.058 4.422 4.480 -0.000 0.000 0.263 135 M C 2.024 178.367 176.300 0.072 0.000 1.063 135 M CA 1.474 56.832 55.300 0.097 0.000 1.090 135 M CB -0.747 31.903 32.600 0.085 0.000 1.392 135 M HN 0.408 nan 8.290 nan 0.000 0.422 136 A N -1.226 121.621 122.820 0.045 0.000 1.930 136 A HA -0.075 4.245 4.320 -0.000 0.000 0.217 136 A C 2.172 179.741 177.584 -0.025 0.000 1.175 136 A CA 1.866 53.913 52.037 0.016 0.000 0.627 136 A CB -1.063 17.948 19.000 0.017 0.000 0.815 136 A HN 0.361 nan 8.150 nan 0.000 0.443 137 V N 0.084 119.994 119.914 -0.006 0.000 2.379 137 V HA -0.211 3.909 4.120 -0.000 0.000 0.245 137 V C 2.549 178.613 176.094 -0.051 0.000 1.044 137 V CA 1.766 64.041 62.300 -0.043 0.000 1.036 137 V CB -0.713 31.153 31.823 0.072 0.000 0.664 137 V HN 0.558 nan 8.190 nan 0.000 0.453 138 L N -0.437 120.800 121.223 0.024 0.000 2.017 138 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 138 L C 2.619 179.419 176.870 -0.117 0.000 1.073 138 L CA 1.394 56.232 54.840 -0.003 0.000 0.745 138 L CB -0.668 41.453 42.059 0.105 0.000 0.894 138 L HN 0.294 nan 8.230 nan 0.000 0.432 139 E N -0.304 119.876 120.200 -0.034 0.000 2.409 139 E HA -0.106 4.244 4.350 -0.000 0.000 0.198 139 E C 2.118 178.692 176.600 -0.043 0.000 1.024 139 E CA 0.768 57.162 56.400 -0.010 0.000 0.861 139 E CB 0.099 29.833 29.700 0.057 0.000 0.788 139 E HN 0.376 nan 8.360 nan 0.000 0.521 140 S N -0.664 114.954 115.700 -0.137 0.000 2.502 140 S HA 0.040 4.510 4.470 -0.000 0.000 0.215 140 S C 1.073 175.517 174.600 -0.260 0.000 1.009 140 S CA 0.010 58.058 58.200 -0.254 0.000 0.908 140 S CB 0.297 63.225 63.200 -0.453 0.000 0.801 140 S HN 0.295 nan 8.310 nan 0.000 0.505 141 H N -2.214 116.871 119.070 0.024 0.000 3.440 141 H HA 0.231 4.787 4.556 -0.000 0.000 0.259 141 H C -0.089 175.235 175.328 -0.006 0.000 1.120 141 H CA -0.864 55.188 56.048 0.007 0.000 1.191 141 H CB -0.167 29.602 29.762 0.011 0.000 1.537 141 H HN 0.371 nan 8.280 nan 0.000 0.547 142 W N 4.376 125.609 121.300 -0.113 0.000 2.137 142 W HA 0.307 4.967 4.660 -0.000 0.000 0.344 142 W C 0.043 176.476 176.519 -0.144 0.000 1.286 142 W CA 0.290 57.508 57.345 -0.212 0.000 1.240 142 W CB 0.588 29.689 29.460 -0.598 0.000 1.141 142 W HN 0.040 nan 8.180 nan 0.000 0.579 143 K N 3.376 122.996 120.400 -1.299 0.000 2.575 143 K HA 0.335 4.655 4.320 -0.000 0.000 0.279 143 K C -1.417 174.072 176.600 -1.852 0.000 0.969 143 K CA -1.112 54.425 56.287 -1.249 0.000 0.868 143 K CB 1.470 33.642 32.500 -0.547 0.000 1.457 143 K HN 0.567 nan 8.250 nan 0.000 0.426 144 Q N 0.882 119.901 119.800 -1.301 0.000 2.354 144 Q HA 0.092 4.432 4.340 -0.000 0.000 0.244 144 Q C -0.831 174.895 176.000 -0.458 0.000 0.969 144 Q CA 0.550 55.865 55.803 -0.814 0.000 0.885 144 Q CB 0.531 29.013 28.738 -0.426 0.000 1.241 144 Q HN 0.655 nan 8.270 nan 0.000 0.461 145 D N 1.682 121.912 120.400 -0.283 0.000 2.872 145 D HA -0.181 4.459 4.640 -0.000 0.000 0.248 145 D C -1.154 175.062 176.300 -0.140 0.000 1.104 145 D CA 0.555 54.463 54.000 -0.154 0.000 0.784 145 D CB -0.950 39.771 40.800 -0.132 0.000 1.036 145 D HN 0.408 nan 8.370 nan 0.000 0.426 146 L N 0.432 121.599 121.223 -0.093 0.000 2.360 146 L HA 0.431 4.771 4.340 -0.000 0.000 0.271 146 L C 1.617 178.521 176.870 0.056 0.000 1.057 146 L CA -0.468 54.338 54.840 -0.056 0.000 0.803 146 L CB 1.442 43.479 42.059 -0.037 0.000 1.207 146 L HN 0.138 nan 8.230 nan 0.000 0.445 147 T N -2.565 111.988 114.554 -0.002 0.000 2.881 147 T HA 0.195 4.545 4.350 -0.000 0.000 0.278 147 T C 0.906 175.503 174.700 -0.172 0.000 0.982 147 T CA -0.700 61.397 62.100 -0.005 0.000 0.989 147 T CB 1.475 70.314 68.868 -0.048 0.000 1.058 147 T HN 0.685 nan 8.240 nan 0.000 0.529 148 K N 0.444 120.607 120.400 -0.395 0.000 2.020 148 K HA -0.245 4.075 4.320 -0.000 0.000 0.212 148 K C 1.888 178.177 176.600 -0.518 0.000 1.050 148 K CA 2.201 57.898 56.287 -0.983 0.000 0.929 148 K CB -0.316 31.740 32.500 -0.740 0.000 0.714 148 K HN 0.706 nan 8.250 nan 0.000 0.443 149 E N 0.745 120.777 120.200 -0.280 0.000 2.110 149 E HA -0.165 4.185 4.350 -0.000 0.000 0.193 149 E C 1.894 178.413 176.600 -0.134 0.000 0.988 149 E CA 1.633 57.930 56.400 -0.173 0.000 0.804 149 E CB -0.007 29.630 29.700 -0.105 0.000 0.745 149 E HN 0.448 nan 8.360 nan 0.000 0.458 150 E N 0.257 120.383 120.200 -0.124 0.000 2.072 150 E HA -0.163 4.187 4.350 -0.000 0.000 0.191 150 E C 2.095 178.653 176.600 -0.069 0.000 0.985 150 E CA 0.922 57.270 56.400 -0.086 0.000 0.801 150 E CB -0.182 29.469 29.700 -0.083 0.000 0.750 150 E HN 0.281 nan 8.360 nan 0.000 0.452 151 A N 1.534 124.300 122.820 -0.091 0.000 1.877 151 A HA -0.197 4.123 4.320 -0.000 0.000 0.216 151 A C 2.227 179.776 177.584 -0.059 0.000 1.186 151 A CA 1.292 53.314 52.037 -0.025 0.000 0.620 151 A CB -0.760 18.240 19.000 -0.001 0.000 0.822 151 A HN 0.148 nan 8.150 nan 0.000 0.443 152 I N -0.664 119.811 120.570 -0.158 0.000 2.194 152 I HA -0.303 3.867 4.170 -0.000 0.000 0.246 152 I C 2.589 178.660 176.117 -0.078 0.000 1.093 152 I CA 1.646 62.839 61.300 -0.178 0.000 1.355 152 I CB -0.374 37.477 38.000 -0.248 0.000 1.046 152 I HN 0.202 nan 8.210 nan 0.000 0.413 153 K N 0.773 121.155 120.400 -0.031 0.000 2.002 153 K HA -0.179 4.141 4.320 -0.000 0.000 0.209 153 K C 2.177 178.800 176.600 0.038 0.000 1.048 153 K CA 1.517 57.816 56.287 0.020 0.000 0.930 153 K CB -0.586 31.912 32.500 -0.003 0.000 0.714 153 K HN 0.141 nan 8.250 nan 0.000 0.438 154 L N 1.097 122.342 121.223 0.037 0.000 1.989 154 L HA -0.150 4.190 4.340 -0.000 0.000 0.211 154 L C 2.252 179.183 176.870 0.101 0.000 1.071 154 L CA 2.322 57.214 54.840 0.086 0.000 0.749 154 L CB -1.035 41.090 42.059 0.110 0.000 0.890 154 L HN 0.184 nan 8.230 nan 0.000 0.431 155 A N -1.834 121.034 122.820 0.079 0.000 1.902 155 A HA -0.232 4.088 4.320 -0.000 0.000 0.217 155 A C 2.536 180.153 177.584 0.054 0.000 1.181 155 A CA 2.039 54.119 52.037 0.072 0.000 0.623 155 A CB -1.173 17.853 19.000 0.043 0.000 0.818 155 A HN 0.529 nan 8.150 nan 0.000 0.443 156 S N -0.547 115.177 115.700 0.040 0.000 2.383 156 S HA -0.159 4.311 4.470 -0.000 0.000 0.227 156 S C 1.591 176.248 174.600 0.094 0.000 1.026 156 S CA 1.601 59.844 58.200 0.073 0.000 0.981 156 S CB -0.468 62.814 63.200 0.136 0.000 0.818 156 S HN 0.560 nan 8.310 nan 0.000 0.472 157 D N 1.157 121.620 120.400 0.104 0.000 2.183 157 D HA 0.111 4.751 4.640 -0.000 0.000 0.203 157 D C 2.127 178.499 176.300 0.121 0.000 0.969 157 D CA 1.078 55.154 54.000 0.127 0.000 0.842 157 D CB -0.494 40.389 40.800 0.138 0.000 0.957 157 D HN 0.452 nan 8.370 nan 0.000 0.484 158 A N 0.478 123.362 122.820 0.107 0.000 1.898 158 A HA -0.124 4.196 4.320 -0.000 0.000 0.216 158 A C 2.245 179.865 177.584 0.059 0.000 1.181 158 A CA 0.891 52.984 52.037 0.094 0.000 0.620 158 A CB -0.644 18.417 19.000 0.101 0.000 0.819 158 A HN 0.172 nan 8.150 nan 0.000 0.442 159 I N -0.256 120.338 120.570 0.039 0.000 2.226 159 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 159 I C 2.691 178.768 176.117 -0.066 0.000 1.100 159 I CA 1.391 62.687 61.300 -0.006 0.000 1.374 159 I CB -0.364 37.633 38.000 -0.005 0.000 1.057 159 I HN 0.378 nan 8.210 nan 0.000 0.413 160 Q N 0.440 120.214 119.800 -0.042 0.000 2.170 160 Q HA -0.196 4.144 4.340 -0.000 0.000 0.203 160 Q C 2.505 178.464 176.000 -0.069 0.000 0.976 160 Q CA 1.579 57.301 55.803 -0.135 0.000 0.858 160 Q CB -0.309 28.496 28.738 0.111 0.000 0.907 160 Q HN 0.628 nan 8.270 nan 0.000 0.433 161 A N 0.950 123.815 122.820 0.075 0.000 1.908 161 A HA -0.134 4.185 4.320 -0.000 0.000 0.218 161 A C 2.243 179.861 177.584 0.057 0.000 1.181 161 A CA 1.736 53.847 52.037 0.124 0.000 0.627 161 A CB -1.068 17.994 19.000 0.104 0.000 0.818 161 A HN 0.481 nan 8.150 nan 0.000 0.445 162 G N -0.046 108.747 108.800 -0.011 0.000 2.414 162 G HA2 -0.156 3.804 3.960 -0.000 0.000 0.215 162 G HA3 -0.156 3.804 3.960 -0.000 0.000 0.215 162 G C 1.541 176.384 174.900 -0.096 0.000 1.188 162 G CA 1.021 46.101 45.100 -0.034 0.000 0.783 162 G HN 0.446 nan 8.290 nan 0.000 0.537 163 I N -0.495 119.927 120.570 -0.247 0.000 2.118 163 I HA -0.268 3.902 4.170 -0.000 0.000 0.241 163 I C 2.685 178.611 176.117 -0.318 0.000 1.070 163 I CA 1.533 62.585 61.300 -0.415 0.000 1.327 163 I CB -0.262 37.264 38.000 -0.791 0.000 1.034 163 I HN 0.354 nan 8.210 nan 0.000 0.405 164 W N 0.571 121.887 121.300 0.025 0.000 2.409 164 W HA -0.104 4.556 4.660 -0.000 0.000 0.299 164 W C 2.250 178.781 176.519 0.020 0.000 1.203 164 W CA 0.551 57.909 57.345 0.022 0.000 1.298 164 W CB -0.481 28.992 29.460 0.023 0.000 1.127 164 W HN 0.092 nan 8.180 nan 0.000 0.528 165 N N -0.899 117.933 118.700 0.220 0.000 2.356 165 N HA -0.035 4.705 4.740 -0.000 0.000 0.178 165 N C -0.429 175.128 175.510 0.078 0.000 1.075 165 N CA 0.393 53.525 53.050 0.137 0.000 0.889 165 N CB 0.128 38.686 38.487 0.119 0.000 0.999 165 N HN -0.097 nan 8.380 nan 0.000 0.464 166 D N 0.033 120.463 120.400 0.050 0.000 2.308 166 D HA 0.202 4.842 4.640 -0.000 0.000 0.242 166 D C 0.756 177.067 176.300 0.018 0.000 1.059 166 D CA -0.415 53.600 54.000 0.026 0.000 0.830 166 D CB 1.163 41.968 40.800 0.008 0.000 1.161 166 D HN -0.089 nan 8.370 nan 0.000 0.494 167 L N 2.872 124.108 121.223 0.022 0.000 2.275 167 L HA 0.089 4.429 4.340 -0.000 0.000 0.215 167 L C 2.148 179.022 176.870 0.007 0.000 1.119 167 L CA 0.988 55.840 54.840 0.020 0.000 0.790 167 L CB -0.165 41.907 42.059 0.022 0.000 0.919 167 L HN 0.569 nan 8.230 nan 0.000 0.443 168 G N -1.067 107.734 108.800 0.001 0.000 2.744 168 G HA2 -0.011 3.949 3.960 -0.000 0.000 0.211 168 G HA3 -0.011 3.949 3.960 -0.000 0.000 0.211 168 G C 0.495 175.387 174.900 -0.013 0.000 1.143 168 G CA 0.069 45.167 45.100 -0.004 0.000 0.788 168 G HN 0.289 nan 8.290 nan 0.000 0.534 169 S N -1.268 114.418 115.700 -0.023 0.000 2.566 169 S HA 0.839 5.309 4.470 -0.000 0.000 0.298 169 S C 0.104 174.658 174.600 -0.075 0.000 1.083 169 S CA -0.076 58.095 58.200 -0.047 0.000 0.978 169 S CB 2.312 65.477 63.200 -0.057 0.000 1.073 169 S HN 0.667 nan 8.310 nan 0.000 0.491 170 G N -0.065 108.675 108.800 -0.100 0.000 2.428 170 G HA2 0.568 4.528 3.960 -0.000 0.000 0.304 170 G HA3 0.568 4.528 3.960 -0.000 0.000 0.304 170 G C -0.358 174.459 174.900 -0.137 0.000 1.303 170 G CA 0.192 45.209 45.100 -0.139 0.000 0.825 170 G HN 0.995 nan 8.290 nan 0.000 0.484 171 S N -0.939 114.682 115.700 -0.131 0.000 4.140 171 S HA -0.249 4.221 4.470 -0.000 0.000 0.618 171 S C 0.755 175.286 174.600 -0.114 0.000 1.896 171 S CA 1.578 59.724 58.200 -0.090 0.000 4.240 171 S CB -1.577 61.596 63.200 -0.046 0.000 0.208 171 S HN 1.078 nan 8.310 nan 0.000 0.487 172 N N 0.450 119.106 118.700 -0.073 0.000 2.530 172 N HA 0.631 5.371 4.740 -0.000 0.000 0.283 172 N C -1.294 174.186 175.510 -0.051 0.000 1.238 172 N CA -0.691 52.325 53.050 -0.056 0.000 0.971 172 N CB 0.969 39.440 38.487 -0.027 0.000 1.195 172 N HN 0.312 nan 8.380 nan 0.000 0.583 173 V N 0.796 120.702 119.914 -0.013 0.000 2.487 173 V HA 0.324 4.444 4.120 -0.000 0.000 0.298 173 V C -1.046 175.081 176.094 0.055 0.000 1.028 173 V CA -0.697 61.616 62.300 0.023 0.000 0.860 173 V CB 1.452 33.318 31.823 0.071 0.000 0.991 173 V HN 0.587 nan 8.190 nan 0.000 0.427 174 D N 2.890 123.311 120.400 0.035 0.000 2.248 174 D HA 0.751 5.391 4.640 -0.000 0.000 0.246 174 D C -0.622 175.682 176.300 0.007 0.000 1.027 174 D CA -0.074 53.940 54.000 0.023 0.000 0.853 174 D CB 2.381 43.218 40.800 0.062 0.000 1.243 174 D HN 0.293 nan 8.370 nan 0.000 0.462 175 V N 0.747 120.626 119.914 -0.059 0.000 3.007 175 V HA 0.568 4.688 4.120 -0.000 0.000 0.311 175 V C -0.817 175.215 176.094 -0.104 0.000 1.120 175 V CA -0.791 61.434 62.300 -0.124 0.000 0.980 175 V CB 2.556 34.162 31.823 -0.362 0.000 1.033 175 V HN 0.758 nan 8.190 nan 0.000 0.429 176 C N 3.319 122.555 119.300 -0.107 0.000 2.607 176 C HA 0.768 5.228 4.460 -0.000 0.000 0.350 176 C C -0.933 173.955 174.990 -0.171 0.000 1.101 176 C CA -0.212 58.689 59.018 -0.195 0.000 1.282 176 C CB 0.611 28.158 27.740 -0.322 0.000 1.825 176 C HN 0.723 nan 8.230 nan 0.000 0.460 177 V N 7.436 127.243 119.914 -0.177 0.000 2.398 177 V HA 0.558 4.678 4.120 -0.000 0.000 0.286 177 V C -0.037 176.042 176.094 -0.025 0.000 1.026 177 V CA -0.229 62.032 62.300 -0.064 0.000 0.868 177 V CB 1.497 33.266 31.823 -0.090 0.000 0.982 177 V HN 0.904 nan 8.190 nan 0.000 0.443 178 M N 4.328 123.981 119.600 0.089 0.000 2.046 178 M HA 0.465 4.945 4.480 -0.000 0.000 0.309 178 M C -0.449 175.936 176.300 0.142 0.000 0.935 178 M CA -0.031 55.320 55.300 0.085 0.000 0.915 178 M CB 1.683 34.332 32.600 0.082 0.000 1.474 178 M HN 0.690 nan 8.290 nan 0.000 0.415 179 E N 2.212 122.499 120.200 0.145 0.000 2.191 179 E HA 0.386 4.736 4.350 -0.000 0.000 0.274 179 E C 0.554 177.187 176.600 0.055 0.000 0.948 179 E CA -0.425 56.065 56.400 0.150 0.000 0.802 179 E CB 1.390 31.229 29.700 0.232 0.000 1.137 179 E HN 0.710 nan 8.360 nan 0.000 0.397 180 I N 2.671 123.238 120.570 -0.004 0.000 2.147 180 I HA -0.312 3.858 4.170 -0.000 0.000 0.245 180 I C 1.638 177.771 176.117 0.025 0.000 1.059 180 I CA 1.995 63.292 61.300 -0.006 0.000 1.320 180 I CB -0.134 37.847 38.000 -0.032 0.000 1.021 180 I HN 0.692 nan 8.210 nan 0.000 0.415 181 G N 0.347 109.169 108.800 0.036 0.000 3.453 181 G HA2 0.222 4.182 3.960 -0.000 0.000 0.263 181 G HA3 0.222 4.182 3.960 -0.000 0.000 0.263 181 G C 0.378 175.305 174.900 0.045 0.000 1.060 181 G CA -0.267 44.856 45.100 0.038 0.000 0.793 181 G HN 0.197 nan 8.290 nan 0.000 0.532 182 K N 0.086 120.518 120.400 0.053 0.000 2.331 182 K HA 0.413 4.733 4.320 -0.000 0.000 0.238 182 K C -1.281 175.354 176.600 0.058 0.000 1.058 182 K CA -1.033 55.285 56.287 0.052 0.000 0.871 182 K CB 1.181 33.711 32.500 0.051 0.000 1.292 182 K HN -0.175 nan 8.250 nan 0.000 0.470 183 D N 0.814 121.246 120.400 0.054 0.000 2.362 183 D HA 0.193 4.833 4.640 -0.000 0.000 0.242 183 D C -0.396 175.936 176.300 0.053 0.000 1.132 183 D CA 0.046 54.085 54.000 0.065 0.000 0.907 183 D CB 0.928 41.765 40.800 0.062 0.000 1.195 183 D HN 0.549 nan 8.370 nan 0.000 0.429 184 A N 1.759 124.617 122.820 0.065 0.000 2.440 184 A HA 0.320 4.640 4.320 -0.000 0.000 0.251 184 A C 0.121 177.657 177.584 -0.080 0.000 1.089 184 A CA -0.354 51.675 52.037 -0.013 0.000 0.779 184 A CB -0.011 18.994 19.000 0.008 0.000 1.022 184 A HN 0.563 nan 8.150 nan 0.000 0.492 185 E N 2.105 122.224 120.200 -0.136 0.000 2.155 185 E HA 0.400 4.750 4.350 -0.000 0.000 0.264 185 E C -1.449 175.033 176.600 -0.196 0.000 0.886 185 E CA -0.639 55.689 56.400 -0.121 0.000 0.752 185 E CB 1.100 30.760 29.700 -0.066 0.000 1.133 185 E HN 0.538 nan 8.360 nan 0.000 0.414 186 Y N 5.062 125.139 120.300 -0.371 0.000 2.365 186 Y HA 0.359 4.909 4.550 -0.000 0.000 0.340 186 Y C -1.214 174.579 175.900 -0.177 0.000 1.016 186 Y CA -0.819 57.028 58.100 -0.421 0.000 1.196 186 Y CB 0.410 38.575 38.460 -0.490 0.000 1.167 186 Y HN 0.608 nan 8.280 nan 0.000 0.509 190 N N 3.025 121.668 118.700 -0.095 0.000 2.738 190 N HA -0.264 4.476 4.740 -0.000 0.000 0.249 190 N C 0.001 175.505 175.510 -0.010 0.000 1.047 190 N CA 1.206 54.234 53.050 -0.036 0.000 0.707 190 N CB -1.522 36.939 38.487 -0.042 0.000 0.937 190 N HN 0.711 nan 8.380 nan 0.000 0.545 191 Y N -0.140 120.093 120.300 -0.111 0.000 2.384 191 Y HA 0.049 4.599 4.550 -0.000 0.000 0.289 191 Y C 0.443 176.308 175.900 -0.058 0.000 1.152 191 Y CA 1.262 59.307 58.100 -0.092 0.000 1.258 191 Y CB 0.352 38.757 38.460 -0.092 0.000 0.979 191 Y HN 0.346 nan 8.280 nan 0.000 0.549 192 L N 0.470 121.673 121.223 -0.034 0.000 2.455 192 L HA 0.326 4.666 4.340 -0.000 0.000 0.264 192 L C -0.713 176.135 176.870 -0.037 0.000 0.968 192 L CA -0.482 54.307 54.840 -0.085 0.000 0.827 192 L CB 2.344 44.402 42.059 -0.001 0.000 1.317 192 L HN 0.043 nan 8.230 nan 0.000 0.407 193 T N -1.813 112.719 114.554 -0.037 0.000 3.418 193 T HA 0.308 4.658 4.350 -0.000 0.000 0.315 193 T C -1.920 172.794 174.700 0.023 0.000 1.447 193 T CA -1.010 61.082 62.100 -0.013 0.000 1.641 193 T CB 0.693 69.550 68.868 -0.019 0.000 0.904 193 T HN 0.423 nan 8.240 nan 0.000 0.640 194 P HA 0.210 nan 4.420 nan 0.000 0.253 194 P C -0.249 177.184 177.300 0.222 0.000 1.260 194 P CA -0.059 63.143 63.100 0.170 0.000 0.800 194 P CB 0.196 32.078 31.700 0.305 0.000 1.162 195 N N 0.298 119.072 118.700 0.122 0.000 2.644 195 N HA 0.139 4.879 4.740 -0.000 0.000 0.313 195 N C -0.554 174.999 175.510 0.072 0.000 1.863 195 N CA -0.205 52.919 53.050 0.124 0.000 0.918 195 N CB 1.590 40.126 38.487 0.082 0.000 1.320 195 N HN -0.072 nan 8.380 nan 0.000 0.490 196 V N 1.015 120.966 119.914 0.061 0.000 2.614 196 V HA 0.166 4.286 4.120 -0.000 0.000 0.291 196 V C 1.242 177.360 176.094 0.041 0.000 1.049 196 V CA -0.404 61.920 62.300 0.039 0.000 1.038 196 V CB 1.260 33.099 31.823 0.028 0.000 0.980 196 V HN 0.198 nan 8.190 nan 0.000 0.481 197 R N 3.548 124.069 120.500 0.034 0.000 2.442 197 R HA 0.124 4.464 4.340 -0.000 0.000 0.291 197 R C 0.491 176.808 176.300 0.029 0.000 1.069 197 R CA -0.173 55.947 56.100 0.034 0.000 1.022 197 R CB 0.602 30.920 30.300 0.031 0.000 0.976 197 R HN 0.966 nan 8.270 nan 0.000 0.443 198 E N 2.163 122.381 120.200 0.029 0.000 2.404 198 E HA -0.011 4.339 4.350 -0.000 0.000 0.261 198 E C -0.410 176.204 176.600 0.022 0.000 1.074 198 E CA -0.461 55.952 56.400 0.022 0.000 0.917 198 E CB 0.666 30.378 29.700 0.020 0.000 0.965 198 E HN 0.454 nan 8.360 nan 0.000 0.433 199 E N 1.784 121.994 120.200 0.016 0.000 2.452 199 E HA -0.077 4.273 4.350 -0.000 0.000 0.261 199 E C -0.366 176.247 176.600 0.021 0.000 0.987 199 E CA -0.079 56.330 56.400 0.015 0.000 0.926 199 E CB 0.622 30.326 29.700 0.006 0.000 0.934 199 E HN 0.284 nan 8.360 nan 0.000 0.452 200 K N 3.200 123.618 120.400 0.030 0.000 2.336 200 K HA -0.082 4.238 4.320 -0.000 0.000 0.262 200 K C 0.730 177.345 176.600 0.025 0.000 0.992 200 K CA -0.007 56.310 56.287 0.050 0.000 0.927 200 K CB 0.548 33.103 32.500 0.091 0.000 0.956 200 K HN 0.525 nan 8.250 nan 0.000 0.495 201 Q N 1.095 120.917 119.800 0.038 0.000 2.378 201 Q HA -0.027 4.313 4.340 -0.000 0.000 0.205 201 Q C -0.194 175.776 176.000 -0.051 0.000 0.954 201 Q CA 1.343 57.150 55.803 0.006 0.000 0.901 201 Q CB 0.293 29.049 28.738 0.029 0.000 0.981 201 Q HN 0.420 nan 8.270 nan 0.000 0.483 202 K N -1.713 118.626 120.400 -0.102 0.000 2.579 202 K HA 0.384 4.704 4.320 -0.000 0.000 0.284 202 K C -1.611 174.711 176.600 -0.464 0.000 0.990 202 K CA -0.561 55.543 56.287 -0.305 0.000 0.880 202 K CB 1.559 33.805 32.500 -0.423 0.000 1.488 202 K HN -0.100 nan 8.250 nan 0.000 0.425 203 S N 1.343 116.746 115.700 -0.494 0.000 2.462 203 S HA 0.410 4.880 4.470 -0.000 0.000 0.294 203 S C -0.683 173.530 174.600 -0.646 0.000 1.144 203 S CA -0.457 57.504 58.200 -0.398 0.000 1.088 203 S CB 0.372 63.447 63.200 -0.209 0.000 1.009 203 S HN 0.540 nan 8.310 nan 0.000 0.484 204 Y N 2.543 122.731 120.300 -0.187 0.000 2.625 204 Y HA 0.355 4.905 4.550 -0.000 0.000 0.285 204 Y C 0.949 176.528 175.900 -0.534 0.000 1.168 204 Y CA -0.428 57.452 58.100 -0.368 0.000 1.250 204 Y CB 0.092 38.360 38.460 -0.320 0.000 1.130 204 Y HN 0.550 nan 8.280 nan 0.000 0.526 205 K N 1.384 121.652 120.400 -0.220 0.000 2.419 205 K HA 0.068 4.388 4.320 -0.000 0.000 0.282 205 K C -0.905 175.598 176.600 -0.162 0.000 1.056 205 K CA 0.015 56.234 56.287 -0.113 0.000 1.035 205 K CB 0.056 32.526 32.500 -0.050 0.000 0.921 205 K HN 0.039 nan 8.250 nan 0.000 0.472 206 F N 5.850 125.827 119.950 0.045 0.000 2.399 206 F HA 0.235 4.762 4.527 -0.000 0.000 0.342 206 F C -1.260 174.553 175.800 0.022 0.000 1.106 206 F CA -1.949 56.073 58.000 0.037 0.000 1.196 206 F CB 0.345 39.369 39.000 0.040 0.000 1.163 206 F HN 0.504 nan 8.300 nan 0.000 0.547 207 P HA 0.121 nan 4.420 nan 0.000 0.271 207 P C -0.651 176.720 177.300 0.119 0.000 1.220 207 P CA -0.317 62.853 63.100 0.117 0.000 0.768 207 P CB 0.530 32.282 31.700 0.086 0.000 0.848 208 R N 1.724 122.274 120.500 0.083 0.000 2.583 208 R HA 0.251 4.591 4.340 -0.000 0.000 0.274 208 R C 1.402 177.728 176.300 0.042 0.000 0.998 208 R CA 1.046 57.183 56.100 0.061 0.000 1.081 208 R CB -0.465 29.861 30.300 0.043 0.000 0.940 208 R HN 0.883 nan 8.270 nan 0.000 0.413 209 G N 1.476 110.291 108.800 0.025 0.000 2.194 209 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.236 209 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.236 209 G C 0.956 175.857 174.900 0.003 0.000 0.987 209 G CA 0.330 45.437 45.100 0.011 0.000 0.635 209 G HN 0.595 nan 8.290 nan 0.000 0.520 210 T N 1.279 115.838 114.554 0.009 0.000 2.849 210 T HA 0.057 4.406 4.350 -0.000 0.000 0.270 210 T C 1.319 175.978 174.700 -0.069 0.000 1.066 210 T CA 1.852 63.947 62.100 -0.009 0.000 1.130 210 T CB -0.119 68.755 68.868 0.011 0.000 0.864 210 T HN 0.506 nan 8.240 nan 0.000 0.481 211 T N 2.521 117.021 114.554 -0.090 0.000 2.744 211 T HA 0.600 4.950 4.350 -0.000 0.000 0.291 211 T C -0.021 174.646 174.700 -0.056 0.000 0.957 211 T CA -0.697 61.343 62.100 -0.099 0.000 1.002 211 T CB 1.206 70.000 68.868 -0.124 0.000 0.919 211 T HN 0.232 nan 8.240 nan 0.000 0.468 212 A N 3.850 126.641 122.820 -0.048 0.000 2.451 212 A HA 0.508 4.828 4.320 -0.000 0.000 0.266 212 A C 0.113 177.679 177.584 -0.029 0.000 1.119 212 A CA -0.392 51.626 52.037 -0.031 0.000 0.786 212 A CB 0.016 19.000 19.000 -0.025 0.000 1.061 212 A HN 0.692 nan 8.150 nan 0.000 0.503 213 V N 4.867 124.768 119.914 -0.022 0.000 2.435 213 V HA 0.224 4.344 4.120 -0.000 0.000 0.290 213 V C 1.028 177.114 176.094 -0.013 0.000 1.030 213 V CA -0.283 62.006 62.300 -0.018 0.000 0.881 213 V CB 1.462 33.276 31.823 -0.015 0.000 0.983 213 V HN 0.948 nan 8.190 nan 0.000 0.445 214 L N 2.797 124.012 121.223 -0.012 0.000 2.221 214 L HA 0.299 4.639 4.340 -0.000 0.000 0.202 214 L C 0.963 177.829 176.870 -0.007 0.000 1.074 214 L CA 0.872 55.707 54.840 -0.009 0.000 0.795 214 L CB 0.135 42.188 42.059 -0.009 0.000 0.960 214 L HN 0.611 nan 8.230 nan 0.000 0.458 215 K N -0.171 120.225 120.400 -0.007 0.000 2.536 215 K HA 0.425 4.745 4.320 -0.000 0.000 0.269 215 K C -1.396 175.201 176.600 -0.006 0.000 0.965 215 K CA -0.604 55.680 56.287 -0.006 0.000 0.860 215 K CB 2.784 35.281 32.500 -0.005 0.000 1.423 215 K HN -0.125 nan 8.250 nan 0.000 0.438 216 E N 0.786 120.984 120.200 -0.004 0.000 2.413 216 E HA 0.533 4.883 4.350 -0.000 0.000 0.277 216 E C -1.998 174.601 176.600 -0.002 0.000 0.958 216 E CA -0.703 55.696 56.400 -0.003 0.000 0.779 216 E CB 1.959 31.657 29.700 -0.003 0.000 1.278 216 E HN 0.748 nan 8.360 nan 0.000 0.456 217 S N 1.526 117.225 115.700 -0.001 0.000 2.611 217 S HA 0.443 4.913 4.470 -0.000 0.000 0.270 217 S C -1.021 173.579 174.600 0.000 0.000 1.131 217 S CA -0.899 57.301 58.200 -0.001 0.000 0.826 217 S CB 0.259 63.459 63.200 -0.001 0.000 1.095 217 S HN 0.450 nan 8.310 nan 0.000 0.461 218 I N 1.588 122.158 120.570 0.001 0.000 2.396 218 I HA 0.470 4.640 4.170 -0.000 0.000 0.292 218 I C -0.492 175.625 176.117 0.001 0.000 0.999 218 I CA -0.967 60.334 61.300 0.001 0.000 1.310 218 I CB 1.553 39.554 38.000 0.002 0.000 1.404 218 I HN 0.487 nan 8.210 nan 0.000 0.496 219 V N 4.769 124.684 119.914 0.002 0.000 2.472 219 V HA 0.197 4.317 4.120 -0.000 0.000 0.290 219 V C 0.037 176.132 176.094 0.002 0.000 1.037 219 V CA -0.763 61.538 62.300 0.002 0.000 0.908 219 V CB 1.584 33.408 31.823 0.002 0.000 0.985 219 V HN 0.719 nan 8.190 nan 0.000 0.454 220 N N 4.232 122.934 118.700 0.002 0.000 2.406 220 N HA 0.271 5.011 4.740 -0.000 0.000 0.251 220 N C 0.436 175.948 175.510 0.002 0.000 1.069 220 N CA -0.274 52.777 53.050 0.002 0.000 0.947 220 N CB 0.635 39.123 38.487 0.002 0.000 1.111 220 N HN 0.514 nan 8.380 nan 0.000 0.497 221 I N 1.425 121.996 120.570 0.003 0.000 2.499 221 I HA 0.039 4.209 4.170 -0.000 0.000 0.243 221 I C 0.724 176.842 176.117 0.003 0.000 1.085 221 I CA 0.151 61.453 61.300 0.003 0.000 1.422 221 I CB -1.146 36.856 38.000 0.004 0.000 1.165 221 I HN 0.467 nan 8.210 nan 0.000 0.440 222 C N 2.640 121.942 119.300 0.003 0.000 2.674 222 C HA -0.005 4.455 4.460 -0.000 0.000 0.405 222 C C 0.798 175.790 174.990 0.002 0.000 1.285 222 C CA -0.490 58.530 59.018 0.003 0.000 1.845 222 C CB -0.815 26.927 27.740 0.003 0.000 2.689 222 C HN 0.552 nan 8.230 nan 0.000 0.643 223 D N 0.000 120.401 120.400 0.002 0.000 6.856 223 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 223 D CA 0.000 54.001 54.000 0.002 0.000 0.868 223 D CB 0.000 40.801 40.800 0.002 0.000 0.688 223 D HN 0.000 nan 8.370 nan 0.000 0.683