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 2rby_1_X DATA FIRST_RESID 3 DATA SEQUENCE TLVHVASVEK GRSYEDFQKV YNAIALKLRE DDEYDNYIGY GPVLVRLAWH DATA SEQUENCE ISGTWDKHDN TGGSYGGTYR FKKEFNDPSN AGLQNGFKFL EPIHKEFPWI DATA SEQUENCE SSGDLFSLGG VTAVQEMQGP KIPWRCGRVD TPEDTTPDNG RLPDADKDAG DATA SEQUENCE YVRTFFQRLN MNDREVVALM GAHALGKTHL KNSGYEGPGG AANNVFTNEF DATA SEQUENCE YLNLLNEDWK LEKNDANNEQ WDSKSGYMML PTDYSLIQDP KYLSIVKEYA DATA SEQUENCE NDQDKFFKDF SKAFEKLLED GITFPKDAPS PFIFKTLEEQ GL 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.645 174.700 -0.091 0.000 1.109 3 T CA 0.000 62.064 62.100 -0.059 0.000 1.349 3 T CB 0.000 68.838 68.868 -0.050 0.000 0.612 4 L N 1.508 122.654 121.223 -0.129 0.000 2.461 4 L HA 0.542 5.218 4.340 0.561 0.000 0.272 4 L C 0.425 177.108 176.870 -0.311 0.000 1.197 4 L CA -0.085 54.617 54.840 -0.230 0.000 0.836 4 L CB 0.489 42.355 42.059 -0.321 0.000 1.105 4 L HN 0.662 nan 8.230 nan 0.000 0.477 5 V N 2.614 122.332 119.914 -0.327 0.000 2.417 5 V HA 0.350 4.807 4.120 0.561 0.000 0.291 5 V C -0.455 175.380 176.094 -0.433 0.000 1.024 5 V CA -0.682 61.431 62.300 -0.310 0.000 0.861 5 V CB 1.215 32.940 31.823 -0.164 0.000 0.985 5 V HN 0.564 nan 8.190 nan 0.000 0.436 6 H N 3.449 122.293 119.070 -0.377 0.000 2.685 6 H HA 0.451 5.341 4.556 0.557 0.000 0.307 6 H C -0.603 174.350 175.328 -0.624 0.000 1.017 6 H CA -0.470 55.109 56.048 -0.783 0.000 1.237 6 H CB 1.788 30.662 29.762 -1.480 0.000 1.409 6 H HN 0.382 nan 8.280 nan 0.000 0.488 7 V N 2.558 122.353 119.914 -0.200 0.000 2.432 7 V HA 0.334 4.791 4.120 0.561 0.000 0.275 7 V C 0.902 177.022 176.094 0.044 0.000 1.043 7 V CA -0.946 61.294 62.300 -0.101 0.000 0.925 7 V CB 1.063 32.866 31.823 -0.033 0.000 0.985 7 V HN 0.876 nan 8.190 nan 0.000 0.466 8 A N 4.123 126.886 122.820 -0.096 0.000 2.520 8 A HA 0.434 5.091 4.320 0.561 0.000 0.245 8 A C 0.513 178.127 177.584 0.051 0.000 1.072 8 A CA 0.321 52.339 52.037 -0.033 0.000 0.761 8 A CB 0.258 19.095 19.000 -0.271 0.000 1.004 8 A HN 0.873 nan 8.150 nan 0.000 0.499 9 S N 2.596 118.344 115.700 0.079 0.000 2.756 9 S HA 0.437 5.244 4.470 0.561 0.000 0.303 9 S C -0.479 174.185 174.600 0.106 0.000 1.135 9 S CA -0.611 57.641 58.200 0.088 0.000 1.066 9 S CB 0.490 63.746 63.200 0.094 0.000 1.008 9 S HN 0.748 nan 8.310 nan 0.000 0.482 10 V N 5.028 125.019 119.914 0.128 0.000 2.617 10 V HA 0.062 4.519 4.120 0.561 0.000 0.304 10 V C 0.564 176.787 176.094 0.215 0.000 1.040 10 V CA 0.015 62.432 62.300 0.195 0.000 1.149 10 V CB -0.081 31.861 31.823 0.199 0.000 0.914 10 V HN 0.829 nan 8.190 nan 0.000 0.487 11 E N 3.465 123.855 120.200 0.317 0.000 2.529 11 E HA -0.008 4.679 4.350 0.561 0.000 0.259 11 E C 0.315 177.010 176.600 0.158 0.000 0.966 11 E CA 0.221 56.792 56.400 0.284 0.000 0.937 11 E CB 0.175 30.159 29.700 0.472 0.000 0.923 11 E HN 0.539 nan 8.360 nan 0.000 0.468 12 K N 2.008 122.467 120.400 0.099 0.000 2.453 12 K HA 0.019 4.676 4.320 0.561 0.000 0.280 12 K C 0.901 177.489 176.600 -0.019 0.000 1.045 12 K CA 0.976 57.290 56.287 0.046 0.000 1.059 12 K CB -0.212 32.311 32.500 0.038 0.000 0.901 12 K HN 0.712 nan 8.250 nan 0.000 0.475 13 G N 3.458 112.257 108.800 -0.003 0.000 2.184 13 G HA2 -0.260 4.037 3.960 0.561 0.000 0.264 13 G HA3 -0.260 4.037 3.960 0.561 0.000 0.264 13 G C -0.073 174.779 174.900 -0.079 0.000 0.975 13 G CA 0.047 45.124 45.100 -0.038 0.000 0.642 13 G HN 0.578 nan 8.290 nan 0.000 0.536 14 R N 0.632 121.086 120.500 -0.076 0.000 2.500 14 R HA 0.715 5.392 4.340 0.561 0.000 0.275 14 R C 0.627 176.996 176.300 0.115 0.000 1.051 14 R CA 0.520 56.524 56.100 -0.161 0.000 1.088 14 R CB 1.367 31.448 30.300 -0.365 0.000 1.063 14 R HN 0.763 nan 8.270 nan 0.000 0.511 15 S N -0.127 115.619 115.700 0.077 0.000 2.840 15 S HA 0.160 4.967 4.470 0.561 0.000 0.307 15 S C 0.743 175.435 174.600 0.152 0.000 1.180 15 S CA -0.792 57.547 58.200 0.232 0.000 0.846 15 S CB 0.461 63.746 63.200 0.142 0.000 1.233 15 S HN 0.645 nan 8.310 nan 0.000 0.548 16 Y N 2.141 122.331 120.300 -0.183 0.000 2.102 16 Y HA -0.258 4.629 4.550 0.560 0.000 0.280 16 Y C 2.545 178.379 175.900 -0.111 0.000 1.178 16 Y CA 2.774 60.571 58.100 -0.504 0.000 1.146 16 Y CB -0.605 37.650 38.460 -0.343 0.000 0.968 16 Y HN 0.907 nan 8.280 nan 0.000 0.504 17 E N -0.780 119.395 120.200 -0.042 0.000 2.118 17 E HA -0.251 4.436 4.350 0.561 0.000 0.195 17 E C 1.651 178.144 176.600 -0.178 0.000 0.992 17 E CA 1.623 57.953 56.400 -0.117 0.000 0.804 17 E CB -0.651 29.040 29.700 -0.014 0.000 0.741 17 E HN 0.578 nan 8.360 nan 0.000 0.458 18 D N 0.435 120.707 120.400 -0.214 0.000 2.097 18 D HA -0.130 4.846 4.640 0.561 0.000 0.195 18 D C 1.866 177.994 176.300 -0.287 0.000 0.989 18 D CA 1.202 55.014 54.000 -0.314 0.000 0.827 18 D CB -0.276 40.101 40.800 -0.704 0.000 0.966 18 D HN 0.264 nan 8.370 nan 0.000 0.456 19 F N 0.922 120.832 119.950 -0.066 0.000 2.259 19 F HA -0.080 4.784 4.527 0.562 0.000 0.298 19 F C 2.653 178.087 175.800 -0.611 0.000 1.088 19 F CA 0.461 58.353 58.000 -0.179 0.000 1.358 19 F CB -0.435 38.651 39.000 0.142 0.000 1.040 19 F HN -0.141 nan 8.300 nan 0.000 0.505 20 Q N 1.161 120.724 119.800 -0.396 0.000 2.124 20 Q HA -0.177 4.500 4.340 0.561 0.000 0.202 20 Q C 1.885 177.687 176.000 -0.330 0.000 0.977 20 Q CA 1.731 57.243 55.803 -0.486 0.000 0.850 20 Q CB -0.196 28.274 28.738 -0.446 0.000 0.901 20 Q HN 0.292 nan 8.270 nan 0.000 0.429 21 K N -0.933 119.300 120.400 -0.277 0.000 2.057 21 K HA -0.089 4.568 4.320 0.561 0.000 0.207 21 K C 1.970 178.292 176.600 -0.463 0.000 1.049 21 K CA 1.418 57.574 56.287 -0.219 0.000 0.931 21 K CB -0.049 32.413 32.500 -0.064 0.000 0.714 21 K HN 0.077 nan 8.250 nan 0.000 0.440 22 V N 0.641 120.091 119.914 -0.773 0.000 2.307 22 V HA -0.273 4.184 4.120 0.561 0.000 0.245 22 V C 2.050 177.817 176.094 -0.545 0.000 1.045 22 V CA 1.702 63.416 62.300 -0.975 0.000 1.024 22 V CB -0.655 30.609 31.823 -0.931 0.000 0.651 22 V HN 0.263 nan 8.190 nan 0.000 0.449 23 Y N 1.832 121.730 120.300 -0.670 0.000 2.069 23 Y HA -0.328 4.558 4.550 0.561 0.000 0.278 23 Y C 2.377 178.078 175.900 -0.331 0.000 1.175 23 Y CA 2.286 60.040 58.100 -0.576 0.000 1.134 23 Y CB -0.730 37.232 38.460 -0.830 0.000 0.965 23 Y HN 0.347 nan 8.280 nan 0.000 0.498 24 N N -0.276 118.433 118.700 0.014 0.000 2.120 24 N HA -0.202 4.875 4.740 0.561 0.000 0.188 24 N C 1.976 177.457 175.510 -0.049 0.000 1.024 24 N CA 0.802 53.876 53.050 0.040 0.000 0.852 24 N CB -0.336 38.172 38.487 0.035 0.000 1.003 24 N HN 0.492 nan 8.380 nan 0.000 0.424 25 A N 1.367 124.139 122.820 -0.079 0.000 1.902 25 A HA -0.099 4.557 4.320 0.561 0.000 0.217 25 A C 2.118 179.647 177.584 -0.092 0.000 1.181 25 A CA 0.992 53.013 52.037 -0.026 0.000 0.623 25 A CB -0.570 18.514 19.000 0.141 0.000 0.818 25 A HN 0.177 nan 8.150 nan 0.000 0.443 26 I N -0.234 120.242 120.570 -0.157 0.000 2.179 26 I HA -0.275 4.232 4.170 0.561 0.000 0.242 26 I C 2.964 179.048 176.117 -0.055 0.000 1.088 26 I CA 1.098 62.344 61.300 -0.091 0.000 1.357 26 I CB -0.346 37.540 38.000 -0.189 0.000 1.051 26 I HN 0.348 nan 8.210 nan 0.000 0.409 27 A N 0.783 123.483 122.820 -0.201 0.000 1.933 27 A HA -0.142 4.515 4.320 0.561 0.000 0.218 27 A C 2.298 179.871 177.584 -0.018 0.000 1.175 27 A CA 1.389 53.335 52.037 -0.151 0.000 0.628 27 A CB -0.793 18.090 19.000 -0.196 0.000 0.814 27 A HN 0.380 nan 8.150 nan 0.000 0.444 28 L N -0.900 120.315 121.223 -0.014 0.000 2.093 28 L HA -0.141 4.536 4.340 0.561 0.000 0.208 28 L C 2.606 179.486 176.870 0.017 0.000 1.085 28 L CA 1.745 56.590 54.840 0.009 0.000 0.755 28 L CB -0.294 41.765 42.059 -0.001 0.000 0.904 28 L HN 0.418 nan 8.230 nan 0.000 0.435 29 K N 0.396 120.792 120.400 -0.006 0.000 2.155 29 K HA -0.123 4.533 4.320 0.561 0.000 0.203 29 K C 2.146 178.873 176.600 0.212 0.000 1.052 29 K CA 0.847 57.110 56.287 -0.041 0.000 0.948 29 K CB 0.055 32.316 32.500 -0.398 0.000 0.728 29 K HN 0.226 nan 8.250 nan 0.000 0.448 30 L N 0.603 122.017 121.223 0.319 0.000 2.042 30 L HA -0.196 4.481 4.340 0.561 0.000 0.210 30 L C 2.808 179.788 176.870 0.184 0.000 1.076 30 L CA 1.391 56.389 54.840 0.263 0.000 0.749 30 L CB -0.394 41.722 42.059 0.095 0.000 0.893 30 L HN 0.254 nan 8.230 nan 0.000 0.432 31 R N 0.155 120.729 120.500 0.123 0.000 2.075 31 R HA -0.230 4.447 4.340 0.561 0.000 0.232 31 R C 2.207 178.575 176.300 0.114 0.000 1.126 31 R CA 1.809 57.971 56.100 0.104 0.000 0.963 31 R CB -0.026 30.318 30.300 0.073 0.000 0.858 31 R HN 0.235 nan 8.270 nan 0.000 0.435 32 E N 0.965 121.226 120.200 0.102 0.000 2.047 32 E HA -0.127 4.560 4.350 0.561 0.000 0.191 32 E C -0.051 176.622 176.600 0.121 0.000 0.987 32 E CA 1.471 57.922 56.400 0.085 0.000 0.799 32 E CB -0.020 29.701 29.700 0.036 0.000 0.752 32 E HN 0.227 nan 8.360 nan 0.000 0.449 33 D N 1.506 122.014 120.400 0.180 0.000 2.896 33 D HA -0.001 4.975 4.640 0.561 0.000 0.240 33 D C -0.013 176.453 176.300 0.277 0.000 1.193 33 D CA 0.209 54.362 54.000 0.254 0.000 0.983 33 D CB 0.103 41.124 40.800 0.369 0.000 1.074 33 D HN 0.385 nan 8.370 nan 0.000 0.496 34 D N -0.635 119.872 120.400 0.178 0.000 2.317 34 D HA -0.153 4.824 4.640 0.561 0.000 0.211 34 D C 1.316 177.617 176.300 0.001 0.000 0.966 34 D CA 0.372 54.468 54.000 0.159 0.000 0.876 34 D CB 0.136 41.061 40.800 0.208 0.000 0.927 34 D HN 0.294 nan 8.370 nan 0.000 0.519 35 E N -0.795 119.300 120.200 -0.175 0.000 2.274 35 E HA -0.107 4.580 4.350 0.561 0.000 0.194 35 E C 0.023 176.318 176.600 -0.507 0.000 0.996 35 E CA -0.216 55.745 56.400 -0.731 0.000 0.840 35 E CB -0.143 29.287 29.700 -0.449 0.000 0.772 35 E HN 0.279 nan 8.360 nan 0.000 0.491 36 Y N 1.882 121.983 120.300 -0.332 0.000 2.811 36 Y HA -0.138 4.747 4.550 0.559 0.000 0.334 36 Y C 0.191 175.894 175.900 -0.328 0.000 1.247 36 Y CA 0.610 58.479 58.100 -0.385 0.000 1.526 36 Y CB 0.257 38.235 38.460 -0.802 0.000 1.284 36 Y HN 0.033 nan 8.280 nan 0.000 0.586 37 D N 5.092 124.866 120.400 -1.044 0.000 2.746 37 D HA -0.295 4.682 4.640 0.561 0.000 0.241 37 D C -0.442 175.665 176.300 -0.322 0.000 1.140 37 D CA 1.346 54.890 54.000 -0.760 0.000 0.707 37 D CB -1.368 38.880 40.800 -0.921 0.000 1.034 37 D HN 0.848 nan 8.370 nan 0.000 0.423 38 N N 0.375 118.932 118.700 -0.238 0.000 2.714 38 N HA -0.299 4.777 4.740 0.561 0.000 0.252 38 N C 0.074 175.649 175.510 0.107 0.000 1.014 38 N CA 1.389 54.414 53.050 -0.042 0.000 0.735 38 N CB -1.435 37.060 38.487 0.014 0.000 0.924 38 N HN 0.684 nan 8.380 nan 0.000 0.540 39 Y N -3.566 116.703 120.300 -0.052 0.000 4.841 39 Y HA -0.302 4.585 4.550 0.561 0.000 0.242 39 Y C 1.674 177.571 175.900 -0.005 0.000 1.002 39 Y CA 0.887 58.982 58.100 -0.008 0.000 2.011 39 Y CB -2.093 36.370 38.460 0.006 0.000 1.554 39 Y HN 0.389 nan 8.280 nan 0.000 0.618 40 I N -0.101 120.494 120.570 0.041 0.000 2.315 40 I HA -0.011 4.496 4.170 0.561 0.000 0.248 40 I C 1.774 177.928 176.117 0.061 0.000 1.117 40 I CA 1.409 62.730 61.300 0.036 0.000 1.404 40 I CB -0.513 37.481 38.000 -0.010 0.000 1.071 40 I HN 0.539 nan 8.210 nan 0.000 0.419 41 G N -0.436 108.398 108.800 0.057 0.000 2.756 41 G HA2 -0.295 4.002 3.960 0.561 0.000 0.678 41 G HA3 -0.295 4.002 3.960 0.561 0.000 0.678 41 G C -0.203 174.772 174.900 0.124 0.000 1.349 41 G CA -0.274 44.895 45.100 0.115 0.000 0.847 41 G HN 0.164 nan 8.290 nan 0.000 0.548 42 Y N 1.605 121.912 120.300 0.012 0.000 2.529 42 Y HA 0.220 5.106 4.550 0.559 0.000 0.290 42 Y C 2.737 178.475 175.900 -0.269 0.000 1.177 42 Y CA 1.449 59.386 58.100 -0.272 0.000 1.305 42 Y CB 0.103 38.089 38.460 -0.789 0.000 1.047 42 Y HN 0.784 nan 8.280 nan 0.000 0.522 43 G N 1.416 110.202 108.800 -0.024 0.000 2.480 43 G HA2 -0.237 4.060 3.960 0.561 0.000 0.216 43 G HA3 -0.237 4.060 3.960 0.561 0.000 0.216 43 G C -0.582 174.313 174.900 -0.008 0.000 1.200 43 G CA 0.851 45.924 45.100 -0.044 0.000 0.782 43 G HN 0.266 nan 8.290 nan 0.000 0.554 44 P HA -0.076 nan 4.420 nan 0.000 0.215 44 P C 2.138 179.479 177.300 0.068 0.000 1.157 44 P CA 0.833 63.966 63.100 0.055 0.000 0.868 44 P CB -0.167 31.569 31.700 0.060 0.000 0.788 45 V N -0.704 119.254 119.914 0.073 0.000 2.490 45 V HA -0.192 4.265 4.120 0.561 0.000 0.250 45 V C 2.088 178.182 176.094 0.001 0.000 1.061 45 V CA 1.554 63.889 62.300 0.057 0.000 1.064 45 V CB -1.038 30.843 31.823 0.095 0.000 0.670 45 V HN 0.012 nan 8.190 nan 0.000 0.461 46 L N -1.009 120.188 121.223 -0.043 0.000 2.093 46 L HA -0.098 4.578 4.340 0.561 0.000 0.208 46 L C 2.452 179.358 176.870 0.059 0.000 1.085 46 L CA 1.159 55.965 54.840 -0.058 0.000 0.755 46 L CB -0.559 41.402 42.059 -0.164 0.000 0.904 46 L HN 0.225 nan 8.230 nan 0.000 0.435 47 V N -0.111 119.861 119.914 0.097 0.000 2.295 47 V HA -0.295 4.161 4.120 0.561 0.000 0.246 47 V C 2.645 178.924 176.094 0.308 0.000 1.049 47 V CA 1.841 64.273 62.300 0.220 0.000 1.024 47 V CB -0.660 31.243 31.823 0.133 0.000 0.648 47 V HN 0.442 nan 8.190 nan 0.000 0.447 48 R N -0.366 120.259 120.500 0.208 0.000 2.096 48 R HA -0.180 4.497 4.340 0.561 0.000 0.235 48 R C 2.283 178.619 176.300 0.059 0.000 1.127 48 R CA 1.705 57.929 56.100 0.207 0.000 0.968 48 R CB -0.345 29.988 30.300 0.055 0.000 0.861 48 R HN 0.448 nan 8.270 nan 0.000 0.440 49 L N 0.621 121.832 121.223 -0.020 0.000 2.017 49 L HA -0.087 4.589 4.340 0.561 0.000 0.208 49 L C 2.251 179.108 176.870 -0.021 0.000 1.073 49 L CA 2.226 56.976 54.840 -0.151 0.000 0.745 49 L CB -0.733 41.189 42.059 -0.228 0.000 0.894 49 L HN 0.219 nan 8.230 nan 0.000 0.432 50 A N -0.343 122.564 122.820 0.146 0.000 1.940 50 A HA -0.281 4.375 4.320 0.561 0.000 0.219 50 A C 2.276 180.030 177.584 0.283 0.000 1.176 50 A CA 1.840 54.009 52.037 0.220 0.000 0.631 50 A CB -1.448 17.730 19.000 0.296 0.000 0.814 50 A HN 0.842 nan 8.150 nan 0.000 0.446 51 W N -0.062 121.380 121.300 0.236 0.000 2.379 51 W HA -0.187 4.816 4.660 0.571 0.000 0.307 51 W C 1.812 178.522 176.519 0.318 0.000 1.200 51 W CA 1.658 59.178 57.345 0.291 0.000 1.297 51 W CB -0.682 29.020 29.460 0.404 0.000 1.140 51 W HN 0.573 nan 8.180 nan 0.000 0.507 52 H N 1.075 119.946 119.070 -0.331 0.000 2.423 52 H HA -0.140 4.790 4.556 0.624 0.000 0.297 52 H C 2.230 177.422 175.328 -0.227 0.000 1.075 52 H CA 1.752 57.485 56.048 -0.526 0.000 1.342 52 H CB 0.091 29.617 29.762 -0.394 0.000 1.395 52 H HN 0.304 nan 8.280 nan 0.000 0.530 53 I N -1.499 119.077 120.570 0.010 0.000 2.676 53 I HA -0.059 4.447 4.170 0.561 0.000 0.259 53 I C 1.917 178.109 176.117 0.125 0.000 1.194 53 I CA 1.020 62.369 61.300 0.082 0.000 1.473 53 I CB 0.062 38.132 38.000 0.116 0.000 1.096 53 I HN -0.094 nan 8.210 nan 0.000 0.443 54 S N 1.156 116.928 115.700 0.120 0.000 2.456 54 S HA 0.193 5.000 4.470 0.561 0.000 0.224 54 S C 1.957 176.670 174.600 0.188 0.000 1.035 54 S CA 0.675 58.966 58.200 0.151 0.000 0.940 54 S CB -0.356 62.940 63.200 0.160 0.000 0.799 54 S HN 0.670 nan 8.310 nan 0.000 0.508 55 G N 1.874 110.719 108.800 0.074 0.000 2.776 55 G HA2 -0.076 4.220 3.960 0.561 0.000 0.209 55 G HA3 -0.076 4.220 3.960 0.561 0.000 0.209 55 G C 1.295 176.211 174.900 0.027 0.000 1.145 55 G CA 1.185 46.299 45.100 0.023 0.000 0.791 55 G HN 0.600 nan 8.290 nan 0.000 0.530 56 T N -3.636 110.951 114.554 0.055 0.000 3.113 56 T HA -0.015 4.671 4.350 0.561 0.000 0.256 56 T C 0.884 175.681 174.700 0.163 0.000 1.131 56 T CA -0.619 61.529 62.100 0.081 0.000 1.074 56 T CB -0.083 68.841 68.868 0.093 0.000 0.944 56 T HN 0.208 nan 8.240 nan 0.000 0.516 57 W N 3.023 124.337 121.300 0.023 0.000 2.193 57 W HA 0.396 5.382 4.660 0.543 0.000 0.338 57 W C -0.560 175.951 176.519 -0.013 0.000 1.310 57 W CA -0.477 56.884 57.345 0.027 0.000 1.243 57 W CB 0.347 29.835 29.460 0.046 0.000 1.165 57 W HN 0.014 nan 8.180 nan 0.000 0.566 58 D N 4.970 124.983 120.400 -0.644 0.000 2.471 58 D HA 0.081 5.058 4.640 0.561 0.000 0.245 58 D C 0.955 176.494 176.300 -1.269 0.000 1.116 58 D CA -0.415 53.152 54.000 -0.721 0.000 0.853 58 D CB 1.352 41.972 40.800 -0.298 0.000 1.123 58 D HN 0.589 nan 8.370 nan 0.000 0.540 59 K N 2.631 122.110 120.400 -1.536 0.000 2.280 59 K HA -0.166 4.491 4.320 0.561 0.000 0.202 59 K C 0.684 176.859 176.600 -0.707 0.000 1.047 59 K CA 1.172 56.602 56.287 -1.427 0.000 0.942 59 K CB -0.165 31.725 32.500 -1.017 0.000 0.739 59 K HN 0.412 nan 8.250 nan 0.000 0.457 60 H N 1.361 120.181 119.070 -0.416 0.000 2.428 60 H HA -0.057 4.827 4.556 0.547 0.000 0.296 60 H C 0.758 175.975 175.328 -0.185 0.000 1.062 60 H CA 1.627 57.534 56.048 -0.236 0.000 1.350 60 H CB 0.127 29.773 29.762 -0.193 0.000 1.403 60 H HN 0.667 nan 8.280 nan 0.000 0.533 61 D N -2.298 118.038 120.400 -0.107 0.000 2.538 61 D HA 0.016 4.993 4.640 0.561 0.000 0.241 61 D C 0.046 176.297 176.300 -0.083 0.000 1.297 61 D CA -0.224 53.730 54.000 -0.076 0.000 0.804 61 D CB -0.532 40.238 40.800 -0.049 0.000 1.122 61 D HN 0.077 nan 8.370 nan 0.000 0.519 62 N N 0.749 119.373 118.700 -0.127 0.000 2.725 62 N HA -0.186 4.890 4.740 0.561 0.000 0.249 62 N C -0.645 174.928 175.510 0.104 0.000 1.103 62 N CA 1.293 54.374 53.050 0.052 0.000 0.707 62 N CB -1.715 36.831 38.487 0.098 0.000 1.043 62 N HN 0.604 nan 8.380 nan 0.000 0.553 63 T N -3.134 111.433 114.554 0.022 0.000 2.849 63 T HA 0.636 5.323 4.350 0.561 0.000 0.284 63 T C 1.345 176.162 174.700 0.194 0.000 1.004 63 T CA 0.209 62.371 62.100 0.104 0.000 1.021 63 T CB 1.465 70.357 68.868 0.040 0.000 1.013 63 T HN 1.101 nan 8.240 nan 0.000 0.527 64 G N 0.250 109.187 108.800 0.228 0.000 2.601 64 G HA2 0.327 4.624 3.960 0.561 0.000 0.252 64 G HA3 0.327 4.624 3.960 0.561 0.000 0.252 64 G C 0.390 175.515 174.900 0.374 0.000 1.294 64 G CA 0.078 45.333 45.100 0.259 0.000 0.912 64 G HN 2.789 nan 8.290 nan 0.000 0.574 65 G N -2.969 106.041 108.800 0.351 0.000 2.707 65 G HA2 0.318 4.615 3.960 0.561 0.000 0.686 65 G HA3 0.318 4.615 3.960 0.561 0.000 0.686 65 G C 1.144 176.163 174.900 0.199 0.000 1.315 65 G CA 1.090 46.354 45.100 0.274 0.000 0.832 65 G HN 2.469 nan 8.290 nan 0.000 0.573 66 S N -0.960 114.819 115.700 0.132 0.000 2.453 66 S HA -0.104 4.703 4.470 0.561 0.000 0.231 66 S C 1.906 176.592 174.600 0.143 0.000 1.005 66 S CA 1.838 60.127 58.200 0.150 0.000 0.949 66 S CB -0.313 62.951 63.200 0.107 0.000 0.774 66 S HN 1.375 nan 8.310 nan 0.000 0.510 67 Y N 2.885 123.166 120.300 -0.031 0.000 2.114 67 Y HA -0.071 4.813 4.550 0.557 0.000 0.282 67 Y C 2.382 178.222 175.900 -0.100 0.000 1.165 67 Y CA 1.686 59.714 58.100 -0.120 0.000 1.148 67 Y CB -0.930 37.370 38.460 -0.268 0.000 0.972 67 Y HN 0.360 nan 8.280 nan 0.000 0.504 68 G N -1.558 107.287 108.800 0.074 0.000 2.813 68 G HA2 0.186 4.483 3.960 0.561 0.000 0.209 68 G HA3 0.186 4.483 3.960 0.561 0.000 0.209 68 G C 1.249 176.204 174.900 0.092 0.000 1.150 68 G CA 0.317 45.447 45.100 0.050 0.000 0.785 68 G HN 0.923 nan 8.290 nan 0.000 0.535 69 G N 0.389 109.270 108.800 0.134 0.000 2.249 69 G HA2 -0.319 3.977 3.960 0.561 0.000 0.273 69 G HA3 -0.319 3.977 3.960 0.561 0.000 0.273 69 G C 1.193 176.292 174.900 0.331 0.000 1.036 69 G CA 1.469 46.704 45.100 0.225 0.000 0.824 69 G HN 1.109 nan 8.290 nan 0.000 0.504 70 T N -3.414 111.346 114.554 0.344 0.000 3.072 70 T HA -0.067 4.620 4.350 0.561 0.000 0.266 70 T C 1.796 176.691 174.700 0.326 0.000 1.127 70 T CA 1.378 63.713 62.100 0.391 0.000 1.107 70 T CB -0.152 68.956 68.868 0.400 0.000 0.910 70 T HN 0.699 nan 8.240 nan 0.000 0.513 71 Y N 3.458 123.892 120.300 0.223 0.000 2.298 71 Y HA -0.202 4.679 4.550 0.552 0.000 0.287 71 Y C 2.472 178.404 175.900 0.053 0.000 1.164 71 Y CA 1.525 59.689 58.100 0.108 0.000 1.229 71 Y CB -0.308 38.108 38.460 -0.074 0.000 0.977 71 Y HN 0.306 nan 8.280 nan 0.000 0.538 72 R N -0.987 119.527 120.500 0.023 0.000 2.285 72 R HA -0.070 4.607 4.340 0.561 0.000 0.213 72 R C -0.487 175.497 176.300 -0.527 0.000 1.068 72 R CA 0.402 56.333 56.100 -0.282 0.000 1.004 72 R CB -0.763 29.448 30.300 -0.148 0.000 0.873 72 R HN 0.187 nan 8.270 nan 0.000 0.467 73 F N 2.598 122.487 119.950 -0.102 0.000 2.385 73 F HA 0.244 5.105 4.527 0.555 0.000 0.336 73 F C 1.568 177.289 175.800 -0.132 0.000 1.100 73 F CA -1.526 56.411 58.000 -0.105 0.000 1.116 73 F CB 1.649 40.636 39.000 -0.023 0.000 1.166 73 F HN -0.128 nan 8.300 nan 0.000 0.511 74 K N 1.545 122.000 120.400 0.092 0.000 2.103 74 K HA -0.251 4.406 4.320 0.561 0.000 0.207 74 K C 1.722 178.360 176.600 0.063 0.000 1.048 74 K CA 1.954 58.257 56.287 0.028 0.000 0.930 74 K CB -0.231 32.275 32.500 0.010 0.000 0.716 74 K HN 0.631 nan 8.250 nan 0.000 0.444 75 K N 1.245 121.687 120.400 0.071 0.000 2.032 75 K HA -0.235 4.422 4.320 0.561 0.000 0.209 75 K C 2.236 178.868 176.600 0.053 0.000 1.048 75 K CA 2.029 58.348 56.287 0.053 0.000 0.927 75 K CB -0.013 32.513 32.500 0.044 0.000 0.712 75 K HN 0.419 nan 8.250 nan 0.000 0.441 76 E N -0.694 119.546 120.200 0.067 0.000 2.076 76 E HA -0.141 4.546 4.350 0.561 0.000 0.190 76 E C 1.850 178.419 176.600 -0.052 0.000 0.979 76 E CA 0.519 56.948 56.400 0.049 0.000 0.807 76 E CB -0.161 29.607 29.700 0.114 0.000 0.761 76 E HN 0.316 nan 8.360 nan 0.000 0.454 77 F N 1.953 121.658 119.950 -0.408 0.000 2.120 77 F HA -0.178 4.687 4.527 0.563 0.000 0.300 77 F C 1.439 177.091 175.800 -0.247 0.000 1.095 77 F CA 1.880 59.498 58.000 -0.636 0.000 1.249 77 F CB -0.066 38.539 39.000 -0.657 0.000 0.995 77 F HN 0.044 nan 8.300 nan 0.000 0.480 78 N N -0.492 118.205 118.700 -0.005 0.000 2.322 78 N HA -0.059 5.017 4.740 0.561 0.000 0.194 78 N C -0.337 175.167 175.510 -0.010 0.000 1.126 78 N CA -0.135 52.912 53.050 -0.005 0.000 0.845 78 N CB -0.129 38.388 38.487 0.051 0.000 0.976 78 N HN 0.107 nan 8.380 nan 0.000 0.475 79 D N 1.594 121.990 120.400 -0.006 0.000 2.531 79 D HA -0.019 4.957 4.640 0.561 0.000 0.239 79 D C -1.510 174.798 176.300 0.013 0.000 1.144 79 D CA -1.671 52.338 54.000 0.014 0.000 0.869 79 D CB 1.102 41.919 40.800 0.028 0.000 1.160 79 D HN 0.055 nan 8.370 nan 0.000 0.484 80 P HA -0.112 nan 4.420 nan 0.000 0.217 80 P C 1.169 178.498 177.300 0.049 0.000 1.148 80 P CA 0.946 64.062 63.100 0.026 0.000 0.828 80 P CB 0.211 31.927 31.700 0.027 0.000 0.783 81 S N -0.875 114.857 115.700 0.053 0.000 2.442 81 S HA -0.079 4.728 4.470 0.561 0.000 0.236 81 S C 1.340 176.047 174.600 0.178 0.000 1.007 81 S CA 0.962 59.214 58.200 0.087 0.000 0.965 81 S CB -0.740 62.456 63.200 -0.005 0.000 0.773 81 S HN 0.239 nan 8.310 nan 0.000 0.504 82 N N 1.312 120.089 118.700 0.128 0.000 2.268 82 N HA 0.286 5.363 4.740 0.561 0.000 0.204 82 N C 0.001 175.526 175.510 0.025 0.000 1.124 82 N CA -0.021 53.115 53.050 0.144 0.000 0.838 82 N CB 0.135 38.719 38.487 0.161 0.000 0.994 82 N HN 0.298 nan 8.380 nan 0.000 0.489 83 A N -0.040 122.793 122.820 0.021 0.000 2.548 83 A HA 0.451 5.108 4.320 0.561 0.000 0.247 83 A C 1.466 179.037 177.584 -0.021 0.000 1.067 83 A CA 0.845 52.872 52.037 -0.017 0.000 0.757 83 A CB -0.323 18.683 19.000 0.009 0.000 0.996 83 A HN 0.438 nan 8.150 nan 0.000 0.504 84 G N 1.245 110.012 108.800 -0.054 0.000 2.254 84 G HA2 -0.244 4.053 3.960 0.561 0.000 0.225 84 G HA3 -0.244 4.053 3.960 0.561 0.000 0.225 84 G C 0.845 175.723 174.900 -0.036 0.000 1.003 84 G CA 0.298 45.366 45.100 -0.054 0.000 0.622 84 G HN 0.749 nan 8.290 nan 0.000 0.507 85 L N 0.751 121.937 121.223 -0.063 0.000 2.376 85 L HA -0.005 4.671 4.340 0.561 0.000 0.219 85 L C 2.870 179.741 176.870 0.002 0.000 1.133 85 L CA 1.562 56.361 54.840 -0.069 0.000 0.816 85 L CB -0.324 41.649 42.059 -0.144 0.000 0.933 85 L HN 0.310 nan 8.230 nan 0.000 0.449 86 Q N -0.069 119.692 119.800 -0.065 0.000 2.181 86 Q HA -0.191 4.486 4.340 0.561 0.000 0.205 86 Q C 1.930 178.075 176.000 0.241 0.000 0.980 86 Q CA 1.316 57.150 55.803 0.051 0.000 0.862 86 Q CB -0.295 28.418 28.738 -0.042 0.000 0.905 86 Q HN 0.462 nan 8.270 nan 0.000 0.429 87 N N -0.243 118.555 118.700 0.163 0.000 2.166 87 N HA -0.109 4.968 4.740 0.561 0.000 0.186 87 N C 1.771 177.393 175.510 0.187 0.000 1.019 87 N CA 1.500 54.669 53.050 0.198 0.000 0.856 87 N CB -0.444 38.157 38.487 0.190 0.000 0.993 87 N HN 0.427 nan 8.380 nan 0.000 0.426 88 G N 0.146 109.021 108.800 0.125 0.000 2.394 88 G HA2 -0.206 4.091 3.960 0.561 0.000 0.215 88 G HA3 -0.206 4.091 3.960 0.561 0.000 0.215 88 G C 1.394 176.380 174.900 0.142 0.000 1.165 88 G CA 0.042 45.177 45.100 0.059 0.000 0.784 88 G HN 0.255 nan 8.290 nan 0.000 0.535 89 F N 1.610 121.615 119.950 0.092 0.000 2.102 89 F HA 0.012 4.876 4.527 0.562 0.000 0.298 89 F C 2.674 178.596 175.800 0.204 0.000 1.105 89 F CA 1.786 59.914 58.000 0.215 0.000 1.239 89 F CB -0.010 39.279 39.000 0.481 0.000 0.991 89 F HN 0.027 nan 8.300 nan 0.000 0.474 90 K N -0.730 119.845 120.400 0.292 0.000 2.097 90 K HA -0.207 4.450 4.320 0.561 0.000 0.206 90 K C 2.049 178.614 176.600 -0.057 0.000 1.049 90 K CA 1.688 58.046 56.287 0.119 0.000 0.933 90 K CB -0.622 31.992 32.500 0.191 0.000 0.717 90 K HN 0.342 nan 8.250 nan 0.000 0.442 91 F N 1.654 121.440 119.950 -0.274 0.000 2.126 91 F HA -0.163 4.702 4.527 0.562 0.000 0.299 91 F C 1.614 177.214 175.800 -0.333 0.000 1.096 91 F CA 1.389 59.100 58.000 -0.482 0.000 1.255 91 F CB -0.068 38.455 39.000 -0.795 0.000 0.997 91 F HN -0.111 nan 8.300 nan 0.000 0.479 92 L N -0.159 121.055 121.223 -0.014 0.000 2.395 92 L HA -0.086 4.590 4.340 0.561 0.000 0.218 92 L C 2.211 178.947 176.870 -0.224 0.000 1.130 92 L CA 0.646 55.433 54.840 -0.089 0.000 0.826 92 L CB -0.657 41.413 42.059 0.018 0.000 0.941 92 L HN 0.194 nan 8.230 nan 0.000 0.451 93 E N 0.695 120.717 120.200 -0.297 0.000 2.038 93 E HA -0.212 4.474 4.350 0.561 0.000 0.195 93 E C -0.583 175.909 176.600 -0.180 0.000 1.000 93 E CA 1.522 57.764 56.400 -0.262 0.000 0.803 93 E CB -0.841 28.715 29.700 -0.240 0.000 0.750 93 E HN 0.440 nan 8.360 nan 0.000 0.448 94 P HA -0.129 nan 4.420 nan 0.000 0.220 94 P C 1.358 178.557 177.300 -0.169 0.000 1.148 94 P CA 1.015 63.998 63.100 -0.195 0.000 0.803 94 P CB -0.063 31.495 31.700 -0.237 0.000 0.782 95 I N -0.381 120.086 120.570 -0.172 0.000 2.179 95 I HA -0.210 4.296 4.170 0.561 0.000 0.242 95 I C 2.514 178.644 176.117 0.021 0.000 1.088 95 I CA 1.601 62.865 61.300 -0.061 0.000 1.357 95 I CB -2.055 35.876 38.000 -0.116 0.000 1.051 95 I HN 0.068 nan 8.210 nan 0.000 0.409 96 H N 1.544 120.519 119.070 -0.157 0.000 2.389 96 H HA -0.123 4.770 4.556 0.561 0.000 0.299 96 H C 2.194 177.415 175.328 -0.178 0.000 1.081 96 H CA 1.613 57.553 56.048 -0.180 0.000 1.345 96 H CB 0.050 29.693 29.762 -0.197 0.000 1.393 96 H HN 0.254 nan 8.280 nan 0.000 0.520 97 K N 0.519 120.880 120.400 -0.065 0.000 2.097 97 K HA -0.151 4.506 4.320 0.561 0.000 0.206 97 K C 2.172 178.659 176.600 -0.189 0.000 1.049 97 K CA 1.589 57.793 56.287 -0.139 0.000 0.933 97 K CB 0.036 32.454 32.500 -0.136 0.000 0.717 97 K HN 0.345 nan 8.250 nan 0.000 0.442 98 E N -0.761 119.285 120.200 -0.257 0.000 2.152 98 E HA -0.114 4.572 4.350 0.561 0.000 0.192 98 E C -0.400 175.749 176.600 -0.753 0.000 0.983 98 E CA 0.709 56.793 56.400 -0.527 0.000 0.818 98 E CB 0.218 29.503 29.700 -0.691 0.000 0.758 98 E HN 0.201 nan 8.360 nan 0.000 0.467 99 F N 0.393 120.208 119.950 -0.226 0.000 2.523 99 F HA 0.300 5.164 4.527 0.561 0.000 0.322 99 F C -1.934 173.533 175.800 -0.555 0.000 1.361 99 F CA -2.062 55.641 58.000 -0.496 0.000 1.151 99 F CB 1.628 40.173 39.000 -0.758 0.000 1.391 99 F HN -0.020 nan 8.300 nan 0.000 0.566 100 P HA -0.139 nan 4.420 nan 0.000 0.230 100 P C 1.409 178.706 177.300 -0.005 0.000 1.158 100 P CA 1.102 64.147 63.100 -0.090 0.000 0.769 100 P CB -0.077 31.584 31.700 -0.065 0.000 0.807 101 W N -0.417 120.946 121.300 0.105 0.000 2.678 101 W HA 0.186 5.184 4.660 0.562 0.000 0.256 101 W C 0.697 177.287 176.519 0.119 0.000 1.280 101 W CA -0.488 56.908 57.345 0.084 0.000 1.345 101 W CB -1.201 28.288 29.460 0.048 0.000 1.118 101 W HN -0.153 nan 8.180 nan 0.000 0.629 102 I N 3.847 124.240 120.570 -0.296 0.000 2.575 102 I HA 0.032 4.539 4.170 0.561 0.000 0.285 102 I C 1.159 177.295 176.117 0.032 0.000 1.085 102 I CA -0.106 61.092 61.300 -0.170 0.000 1.403 102 I CB 1.127 38.757 38.000 -0.616 0.000 1.409 102 I HN -0.111 nan 8.210 nan 0.000 0.557 103 S N 4.290 120.033 115.700 0.072 0.000 2.600 103 S HA 0.127 4.934 4.470 0.561 0.000 0.265 103 S C 0.983 175.466 174.600 -0.195 0.000 1.325 103 S CA -0.367 57.830 58.200 -0.004 0.000 1.002 103 S CB 1.532 64.714 63.200 -0.031 0.000 0.921 103 S HN 0.727 nan 8.310 nan 0.000 0.554 104 S N 1.730 117.296 115.700 -0.223 0.000 2.368 104 S HA 0.022 4.828 4.470 0.561 0.000 0.224 104 S C 2.154 176.230 174.600 -0.873 0.000 1.029 104 S CA 1.150 58.975 58.200 -0.624 0.000 0.988 104 S CB -1.182 61.794 63.200 -0.373 0.000 0.838 104 S HN 0.949 nan 8.310 nan 0.000 0.462 105 G N 1.725 110.315 108.800 -0.351 0.000 2.418 105 G HA2 -0.229 4.067 3.960 0.561 0.000 0.217 105 G HA3 -0.229 4.067 3.960 0.561 0.000 0.217 105 G C 1.030 175.914 174.900 -0.027 0.000 1.158 105 G CA 1.069 46.101 45.100 -0.113 0.000 0.771 105 G HN 0.367 nan 8.290 nan 0.000 0.545 106 D N -0.034 120.364 120.400 -0.003 0.000 2.117 106 D HA -0.089 4.888 4.640 0.561 0.000 0.197 106 D C 2.370 178.760 176.300 0.149 0.000 0.987 106 D CA 0.503 54.678 54.000 0.291 0.000 0.829 106 D CB -0.337 40.702 40.800 0.398 0.000 0.961 106 D HN 0.223 nan 8.370 nan 0.000 0.460 107 L N 0.046 121.144 121.223 -0.208 0.000 2.017 107 L HA -0.140 4.537 4.340 0.561 0.000 0.208 107 L C 1.938 178.739 176.870 -0.115 0.000 1.073 107 L CA 1.546 56.190 54.840 -0.327 0.000 0.745 107 L CB -0.661 41.001 42.059 -0.662 0.000 0.894 107 L HN -0.100 nan 8.230 nan 0.000 0.432 108 F N -0.140 119.798 119.950 -0.021 0.000 2.134 108 F HA -0.148 4.716 4.527 0.562 0.000 0.299 108 F C 2.895 178.718 175.800 0.038 0.000 1.097 108 F CA 1.137 59.141 58.000 0.006 0.000 1.264 108 F CB -1.854 37.169 39.000 0.038 0.000 1.001 108 F HN 0.317 nan 8.300 nan 0.000 0.479 109 S N 0.320 116.189 115.700 0.282 0.000 2.383 109 S HA -0.146 4.661 4.470 0.561 0.000 0.227 109 S C 2.005 176.711 174.600 0.177 0.000 1.026 109 S CA 0.923 59.290 58.200 0.278 0.000 0.981 109 S CB -1.065 62.369 63.200 0.390 0.000 0.818 109 S HN 0.267 nan 8.310 nan 0.000 0.472 110 L N 2.900 124.110 121.223 -0.021 0.000 2.083 110 L HA 0.189 4.865 4.340 0.561 0.000 0.209 110 L C 2.406 179.129 176.870 -0.246 0.000 1.083 110 L CA 1.763 56.312 54.840 -0.484 0.000 0.752 110 L CB -1.433 40.126 42.059 -0.833 0.000 0.899 110 L HN 0.390 nan 8.230 nan 0.000 0.433 111 G N -0.969 107.764 108.800 -0.112 0.000 2.440 111 G HA2 -0.252 4.044 3.960 0.561 0.000 0.218 111 G HA3 -0.252 4.044 3.960 0.561 0.000 0.218 111 G C 1.514 176.400 174.900 -0.023 0.000 1.154 111 G CA 0.652 45.706 45.100 -0.077 0.000 0.767 111 G HN 0.585 nan 8.290 nan 0.000 0.552 112 G N 0.282 109.146 108.800 0.107 0.000 2.404 112 G HA2 -0.121 4.176 3.960 0.561 0.000 0.215 112 G HA3 -0.121 4.176 3.960 0.561 0.000 0.215 112 G C 1.790 176.860 174.900 0.284 0.000 1.174 112 G CA 1.158 46.419 45.100 0.269 0.000 0.780 112 G HN 0.316 nan 8.290 nan 0.000 0.537 113 V N 1.103 121.178 119.914 0.269 0.000 2.287 113 V HA -0.203 4.254 4.120 0.561 0.000 0.248 113 V C 3.189 179.353 176.094 0.115 0.000 1.053 113 V CA 2.425 64.878 62.300 0.254 0.000 1.027 113 V CB -0.958 31.007 31.823 0.236 0.000 0.646 113 V HN 0.400 nan 8.190 nan 0.000 0.447 114 T N 0.337 114.855 114.554 -0.060 0.000 2.708 114 T HA -0.174 4.513 4.350 0.561 0.000 0.266 114 T C 2.068 176.639 174.700 -0.214 0.000 1.037 114 T CA 1.649 63.544 62.100 -0.341 0.000 1.146 114 T CB -0.481 67.973 68.868 -0.691 0.000 0.865 114 T HN 0.577 nan 8.240 nan 0.000 0.435 115 A N 1.099 123.836 122.820 -0.139 0.000 1.883 115 A HA -0.078 4.578 4.320 0.561 0.000 0.217 115 A C 2.614 180.152 177.584 -0.078 0.000 1.186 115 A CA 1.584 53.561 52.037 -0.100 0.000 0.624 115 A CB -1.167 17.788 19.000 -0.075 0.000 0.822 115 A HN 0.340 nan 8.150 nan 0.000 0.444 116 V N 0.110 119.963 119.914 -0.101 0.000 2.287 116 V HA -0.352 4.105 4.120 0.561 0.000 0.248 116 V C 2.694 178.644 176.094 -0.240 0.000 1.053 116 V CA 2.407 64.545 62.300 -0.270 0.000 1.027 116 V CB -0.947 30.607 31.823 -0.450 0.000 0.646 116 V HN 0.654 nan 8.190 nan 0.000 0.447 117 Q N -0.865 118.880 119.800 -0.092 0.000 2.119 117 Q HA -0.167 4.510 4.340 0.561 0.000 0.201 117 Q C 2.309 178.334 176.000 0.042 0.000 0.972 117 Q CA 1.139 56.941 55.803 -0.002 0.000 0.847 117 Q CB -0.162 28.688 28.738 0.188 0.000 0.903 117 Q HN 0.599 nan 8.270 nan 0.000 0.433 118 E N 0.488 120.706 120.200 0.032 0.000 2.204 118 E HA -0.069 4.618 4.350 0.561 0.000 0.194 118 E C 1.489 178.112 176.600 0.038 0.000 0.989 118 E CA 0.795 57.219 56.400 0.039 0.000 0.824 118 E CB 0.002 29.691 29.700 -0.018 0.000 0.756 118 E HN 0.440 nan 8.360 nan 0.000 0.477 119 M N 0.168 119.781 119.600 0.022 0.000 2.639 119 M HA -0.003 4.813 4.480 0.561 0.000 0.220 119 M C -0.220 176.137 176.300 0.095 0.000 1.155 119 M CA 0.437 55.773 55.300 0.060 0.000 1.003 119 M CB -0.073 32.571 32.600 0.074 0.000 1.725 119 M HN -0.023 nan 8.290 nan 0.000 0.489 120 Q N -1.489 118.355 119.800 0.073 0.000 2.493 120 Q HA -0.128 4.549 4.340 0.561 0.000 0.260 120 Q C 0.491 176.576 176.000 0.141 0.000 0.905 120 Q CA 0.257 56.134 55.803 0.122 0.000 1.140 120 Q CB -2.299 26.534 28.738 0.158 0.000 1.435 120 Q HN 0.738 nan 8.270 nan 0.000 0.581 121 G N 1.156 109.881 108.800 -0.125 0.000 2.553 121 G HA2 0.486 4.783 3.960 0.561 0.000 0.278 121 G HA3 0.486 4.783 3.960 0.561 0.000 0.278 121 G C -2.150 172.354 174.900 -0.659 0.000 1.349 121 G CA -0.713 43.959 45.100 -0.714 0.000 1.037 121 G HN 0.043 nan 8.290 nan 0.000 0.508 122 P HA 0.181 nan 4.420 nan 0.000 0.272 122 P C -0.606 176.553 177.300 -0.234 0.000 1.230 122 P CA -0.449 62.375 63.100 -0.460 0.000 0.788 122 P CB 0.726 32.126 31.700 -0.501 0.000 0.949 123 K N 1.670 122.032 120.400 -0.064 0.000 2.401 123 K HA 0.238 4.895 4.320 0.561 0.000 0.278 123 K C 0.182 176.779 176.600 -0.004 0.000 1.018 123 K CA -0.017 56.265 56.287 -0.009 0.000 0.981 123 K CB 0.034 32.544 32.500 0.017 0.000 0.933 123 K HN 0.404 nan 8.250 nan 0.000 0.477 124 I N 5.384 125.990 120.570 0.060 0.000 2.390 124 I HA 0.234 4.740 4.170 0.561 0.000 0.283 124 I C -2.285 173.915 176.117 0.137 0.000 1.016 124 I CA -2.907 58.459 61.300 0.111 0.000 1.151 124 I CB 1.027 39.164 38.000 0.228 0.000 1.293 124 I HN 0.135 nan 8.210 nan 0.000 0.458 125 P HA 0.050 nan 4.420 nan 0.000 0.269 125 P C -1.029 176.341 177.300 0.118 0.000 1.209 125 P CA 0.176 63.294 63.100 0.030 0.000 0.776 125 P CB 0.591 32.252 31.700 -0.066 0.000 0.876 126 W N 3.767 125.004 121.300 -0.105 0.000 2.998 126 W HA 0.466 5.460 4.660 0.557 0.000 0.335 126 W C -1.112 175.299 176.519 -0.180 0.000 1.110 126 W CA -0.614 56.705 57.345 -0.044 0.000 1.230 126 W CB 1.714 31.293 29.460 0.199 0.000 1.405 126 W HN 0.207 nan 8.180 nan 0.000 0.493 127 R N 4.360 124.244 120.500 -1.028 0.000 2.562 127 R HA 0.592 5.269 4.340 0.561 0.000 0.298 127 R C -0.068 175.297 176.300 -1.558 0.000 0.961 127 R CA -0.747 54.675 56.100 -1.129 0.000 0.881 127 R CB 1.293 31.010 30.300 -0.972 0.000 1.159 127 R HN 0.670 nan 8.270 nan 0.000 0.450 128 C N -0.547 118.047 119.300 -1.176 0.000 2.396 128 C HA 0.885 5.682 4.460 0.561 0.000 0.359 128 C C 1.361 176.198 174.990 -0.254 0.000 1.307 128 C CA 0.559 59.081 59.018 -0.827 0.000 2.392 128 C CB 0.480 27.858 27.740 -0.604 0.000 2.245 128 C HN 1.051 nan 8.230 nan 0.000 0.615 129 G N 0.485 109.239 108.800 -0.076 0.000 2.205 129 G HA2 -0.110 4.187 3.960 0.561 0.000 0.180 129 G HA3 -0.110 4.187 3.960 0.561 0.000 0.180 129 G C 0.023 174.864 174.900 -0.098 0.000 1.004 129 G CA -0.270 44.829 45.100 -0.003 0.000 0.670 129 G HN 0.968 nan 8.290 nan 0.000 0.496 130 R N -0.062 120.328 120.500 -0.183 0.000 2.623 130 R HA 0.449 5.125 4.340 0.561 0.000 0.271 130 R C -0.168 175.797 176.300 -0.559 0.000 1.043 130 R CA 0.277 56.083 56.100 -0.489 0.000 1.083 130 R CB 1.087 31.214 30.300 -0.288 0.000 0.974 130 R HN 0.095 nan 8.270 nan 0.000 0.436 131 V N 2.881 122.151 119.914 -1.072 0.000 2.588 131 V HA 0.089 4.546 4.120 0.561 0.000 0.304 131 V C -0.614 175.243 176.094 -0.395 0.000 1.042 131 V CA -1.001 60.986 62.300 -0.521 0.000 0.877 131 V CB 1.979 33.630 31.823 -0.286 0.000 0.996 131 V HN 0.680 nan 8.190 nan 0.000 0.425 132 D N 3.191 123.502 120.400 -0.148 0.000 2.493 132 D HA 0.322 5.299 4.640 0.561 0.000 0.240 132 D C 0.556 176.885 176.300 0.049 0.000 1.142 132 D CA 0.563 54.544 54.000 -0.032 0.000 0.872 132 D CB 0.993 41.805 40.800 0.020 0.000 1.173 132 D HN 0.793 nan 8.370 nan 0.000 0.467 133 T N -0.547 114.084 114.554 0.127 0.000 2.950 133 T HA 0.706 5.392 4.350 0.561 0.000 0.288 133 T C -2.636 172.222 174.700 0.263 0.000 1.035 133 T CA -2.148 60.060 62.100 0.181 0.000 1.028 133 T CB 1.790 70.767 68.868 0.182 0.000 1.109 133 T HN -0.056 nan 8.240 nan 0.000 0.514 134 P HA 0.249 nan 4.420 nan 0.000 0.273 134 P C 0.791 177.975 177.300 -0.193 0.000 1.250 134 P CA -0.439 62.703 63.100 0.070 0.000 0.793 134 P CB 0.472 32.180 31.700 0.013 0.000 1.011 135 E N 0.804 120.574 120.200 -0.717 0.000 2.160 135 E HA -0.259 4.427 4.350 0.561 0.000 0.195 135 E C 1.056 177.351 176.600 -0.509 0.000 0.991 135 E CA 1.485 57.095 56.400 -1.318 0.000 0.810 135 E CB -0.222 28.741 29.700 -1.228 0.000 0.742 135 E HN 0.485 nan 8.360 nan 0.000 0.466 136 D N -0.524 119.717 120.400 -0.265 0.000 2.371 136 D HA -0.125 4.852 4.640 0.561 0.000 0.221 136 D C 1.558 177.829 176.300 -0.048 0.000 0.986 136 D CA 1.363 55.288 54.000 -0.125 0.000 0.899 136 D CB -0.492 40.261 40.800 -0.078 0.000 0.902 136 D HN 0.236 nan 8.370 nan 0.000 0.530 137 T N -3.788 110.755 114.554 -0.020 0.000 3.107 137 T HA 0.062 4.748 4.350 0.561 0.000 0.249 137 T C 0.719 175.480 174.700 0.102 0.000 1.096 137 T CA -0.331 61.812 62.100 0.072 0.000 1.012 137 T CB -0.726 68.224 68.868 0.137 0.000 0.977 137 T HN -0.079 nan 8.240 nan 0.000 0.527 138 T N 5.789 120.383 114.554 0.066 0.000 2.867 138 T HA 0.267 4.953 4.350 0.561 0.000 0.297 138 T C -2.311 172.445 174.700 0.093 0.000 0.989 138 T CA -0.806 61.368 62.100 0.124 0.000 1.159 138 T CB 0.742 69.679 68.868 0.115 0.000 0.928 138 T HN 0.329 nan 8.240 nan 0.000 0.538 139 P HA 0.231 nan 4.420 nan 0.000 0.275 139 P C -0.417 176.921 177.300 0.063 0.000 1.228 139 P CA -0.579 62.571 63.100 0.083 0.000 0.786 139 P CB 0.701 32.459 31.700 0.097 0.000 0.927 140 D N 1.114 121.540 120.400 0.043 0.000 2.400 140 D HA 0.063 5.040 4.640 0.561 0.000 0.238 140 D C 0.551 176.872 176.300 0.035 0.000 1.157 140 D CA 0.324 54.344 54.000 0.033 0.000 0.889 140 D CB 0.062 40.876 40.800 0.023 0.000 1.199 140 D HN 0.339 nan 8.370 nan 0.000 0.436 141 N N -0.270 118.449 118.700 0.032 0.000 2.374 141 N HA 0.264 5.340 4.740 0.561 0.000 0.241 141 N C 1.052 176.580 175.510 0.030 0.000 1.262 141 N CA 0.407 53.474 53.050 0.029 0.000 0.880 141 N CB 0.529 39.031 38.487 0.026 0.000 1.105 141 N HN 0.580 nan 8.380 nan 0.000 0.438 142 G N 0.326 109.145 108.800 0.031 0.000 2.184 142 G HA2 -0.232 4.064 3.960 0.561 0.000 0.206 142 G HA3 -0.232 4.064 3.960 0.561 0.000 0.206 142 G C 0.738 175.684 174.900 0.078 0.000 0.995 142 G CA -0.332 44.798 45.100 0.051 0.000 0.651 142 G HN 0.581 nan 8.290 nan 0.000 0.511 143 R N -0.559 119.978 120.500 0.061 0.000 2.280 143 R HA 0.380 5.056 4.340 0.561 0.000 0.195 143 R C 1.010 177.418 176.300 0.180 0.000 0.935 143 R CA 0.078 56.233 56.100 0.093 0.000 1.033 143 R CB 0.180 30.503 30.300 0.038 0.000 0.964 143 R HN 0.394 nan 8.270 nan 0.000 0.489 144 L N 2.287 123.537 121.223 0.045 0.000 2.399 144 L HA 0.333 5.010 4.340 0.561 0.000 0.266 144 L C -1.967 174.850 176.870 -0.090 0.000 1.114 144 L CA -2.228 52.560 54.840 -0.087 0.000 0.804 144 L CB 0.580 42.371 42.059 -0.447 0.000 1.146 144 L HN -0.130 nan 8.230 nan 0.000 0.451 145 P HA 0.160 nan 4.420 nan 0.000 0.277 145 P C -1.403 175.860 177.300 -0.061 0.000 1.240 145 P CA -0.568 62.220 63.100 -0.521 0.000 0.798 145 P CB 0.876 31.933 31.700 -1.072 0.000 0.979 146 D N 0.721 121.149 120.400 0.047 0.000 2.339 146 D HA 0.267 5.243 4.640 0.561 0.000 0.245 146 D C 0.950 177.233 176.300 -0.027 0.000 1.115 146 D CA -0.268 53.714 54.000 -0.029 0.000 0.917 146 D CB 1.055 41.736 40.800 -0.200 0.000 1.192 146 D HN 0.353 nan 8.370 nan 0.000 0.428 147 A N 1.161 123.987 122.820 0.009 0.000 2.252 147 A HA -0.035 4.622 4.320 0.561 0.000 0.213 147 A C 0.980 178.546 177.584 -0.029 0.000 1.188 147 A CA 0.045 52.060 52.037 -0.035 0.000 0.863 147 A CB 0.101 18.979 19.000 -0.204 0.000 0.893 147 A HN 0.499 nan 8.150 nan 0.000 0.495 148 D N -0.428 119.978 120.400 0.009 0.000 2.325 148 D HA 0.080 5.056 4.640 0.561 0.000 0.225 148 D C 0.290 176.586 176.300 -0.007 0.000 1.096 148 D CA 0.157 54.189 54.000 0.053 0.000 0.844 148 D CB 0.192 41.045 40.800 0.089 0.000 0.925 148 D HN 0.057 nan 8.370 nan 0.000 0.513 149 K N 0.663 121.022 120.400 -0.068 0.000 2.288 149 K HA 0.330 4.987 4.320 0.561 0.000 0.234 149 K C 0.181 176.846 176.600 0.107 0.000 1.037 149 K CA -0.545 55.690 56.287 -0.087 0.000 0.914 149 K CB 1.053 33.244 32.500 -0.514 0.000 1.197 149 K HN 0.131 nan 8.250 nan 0.000 0.471 150 D N -1.557 118.953 120.400 0.182 0.000 2.569 150 D HA 0.343 5.319 4.640 0.561 0.000 0.266 150 D C 0.736 177.217 176.300 0.301 0.000 1.164 150 D CA -0.600 53.536 54.000 0.227 0.000 1.071 150 D CB 0.235 41.148 40.800 0.189 0.000 1.183 150 D HN 0.317 nan 8.370 nan 0.000 0.613 151 A N -0.360 122.626 122.820 0.277 0.000 1.933 151 A HA 0.063 4.720 4.320 0.561 0.000 0.218 151 A C 2.063 179.845 177.584 0.329 0.000 1.175 151 A CA 2.078 54.333 52.037 0.362 0.000 0.628 151 A CB -1.573 17.613 19.000 0.311 0.000 0.814 151 A HN 0.663 nan 8.150 nan 0.000 0.444 152 G N -1.641 107.300 108.800 0.234 0.000 2.422 152 G HA2 -0.275 4.022 3.960 0.561 0.000 0.218 152 G HA3 -0.275 4.022 3.960 0.561 0.000 0.218 152 G C 1.531 176.577 174.900 0.244 0.000 1.146 152 G CA 1.254 46.469 45.100 0.192 0.000 0.769 152 G HN 0.634 nan 8.290 nan 0.000 0.547 153 Y N 1.166 121.577 120.300 0.185 0.000 2.145 153 Y HA -0.134 4.744 4.550 0.547 0.000 0.286 153 Y C 2.791 178.860 175.900 0.282 0.000 1.145 153 Y CA 1.788 60.008 58.100 0.201 0.000 1.148 153 Y CB -0.302 38.255 38.460 0.163 0.000 0.981 153 Y HN 0.032 nan 8.280 nan 0.000 0.507 154 V N 1.250 121.380 119.914 0.361 0.000 2.287 154 V HA -0.329 4.127 4.120 0.561 0.000 0.248 154 V C 2.557 178.924 176.094 0.455 0.000 1.053 154 V CA 2.379 64.915 62.300 0.394 0.000 1.027 154 V CB -0.813 31.276 31.823 0.444 0.000 0.646 154 V HN 0.401 nan 8.190 nan 0.000 0.447 155 R N -0.206 120.542 120.500 0.412 0.000 2.073 155 R HA -0.173 4.504 4.340 0.561 0.000 0.234 155 R C 2.369 178.810 176.300 0.235 0.000 1.134 155 R CA 2.216 58.529 56.100 0.354 0.000 0.952 155 R CB -0.538 29.884 30.300 0.203 0.000 0.850 155 R HN 0.524 nan 8.270 nan 0.000 0.433 156 T N 0.704 115.341 114.554 0.139 0.000 2.777 156 T HA -0.152 4.535 4.350 0.561 0.000 0.266 156 T C 1.308 176.009 174.700 0.001 0.000 1.040 156 T CA 1.424 63.559 62.100 0.059 0.000 1.141 156 T CB -0.378 68.511 68.868 0.035 0.000 0.868 156 T HN 0.295 nan 8.240 nan 0.000 0.444 157 F N 1.204 121.029 119.950 -0.209 0.000 2.065 157 F HA -0.121 4.348 4.527 -0.097 0.000 0.298 157 F C 1.643 177.337 175.800 -0.176 0.000 1.112 157 F CA 1.357 59.163 58.000 -0.323 0.000 1.212 157 F CB -0.473 38.168 39.000 -0.597 0.000 0.975 157 F HN 0.100 nan 8.300 nan 0.000 0.476 158 F N 0.805 120.825 119.950 0.118 0.000 2.502 158 F HA -0.081 4.859 4.527 0.688 0.000 0.298 158 F C 2.345 178.147 175.800 0.004 0.000 1.111 158 F CA 0.990 59.052 58.000 0.104 0.000 1.445 158 F CB -0.754 38.386 39.000 0.233 0.000 1.081 158 F HN 0.083 nan 8.300 nan 0.000 0.558 159 Q N -0.303 119.567 119.800 0.117 0.000 2.181 159 Q HA -0.222 4.455 4.340 0.561 0.000 0.205 159 Q C 2.294 178.263 176.000 -0.052 0.000 0.980 159 Q CA 1.143 56.977 55.803 0.051 0.000 0.862 159 Q CB -0.256 28.506 28.738 0.040 0.000 0.905 159 Q HN 0.347 nan 8.270 nan 0.000 0.429 160 R N 0.542 120.940 120.500 -0.170 0.000 2.148 160 R HA -0.070 4.607 4.340 0.561 0.000 0.227 160 R C 1.298 177.445 176.300 -0.255 0.000 1.103 160 R CA 0.796 56.737 56.100 -0.265 0.000 0.983 160 R CB 0.093 30.174 30.300 -0.365 0.000 0.874 160 R HN 0.265 nan 8.270 nan 0.000 0.451 161 L N 0.567 121.766 121.223 -0.040 0.000 2.653 161 L HA 0.097 4.774 4.340 0.561 0.000 0.231 161 L C 0.187 177.310 176.870 0.421 0.000 1.153 161 L CA -0.207 54.823 54.840 0.317 0.000 0.933 161 L CB -0.137 42.155 42.059 0.388 0.000 1.175 161 L HN 0.227 nan 8.230 nan 0.000 0.473 162 N N 1.037 119.872 118.700 0.226 0.000 2.740 162 N HA -0.193 4.884 4.740 0.561 0.000 0.248 162 N C -0.487 175.139 175.510 0.194 0.000 1.062 162 N CA 0.749 53.919 53.050 0.200 0.000 0.704 162 N CB -0.373 38.278 38.487 0.274 0.000 0.968 162 N HN 0.107 nan 8.380 nan 0.000 0.547 163 M N 0.572 120.304 119.600 0.221 0.000 2.364 163 M HA 0.340 5.157 4.480 0.561 0.000 0.334 163 M C 0.707 177.097 176.300 0.149 0.000 1.107 163 M CA -0.718 54.690 55.300 0.180 0.000 0.988 163 M CB 1.444 34.174 32.600 0.215 0.000 1.673 163 M HN 0.337 nan 8.290 nan 0.000 0.441 164 N N 1.033 119.794 118.700 0.102 0.000 2.538 164 N HA 0.246 5.322 4.740 0.561 0.000 0.292 164 N C 0.117 175.699 175.510 0.118 0.000 1.262 164 N CA -0.350 52.761 53.050 0.102 0.000 0.976 164 N CB 0.390 38.922 38.487 0.075 0.000 1.161 164 N HN 0.357 nan 8.380 nan 0.000 0.598 165 D N -0.450 120.035 120.400 0.142 0.000 2.123 165 D HA -0.089 4.888 4.640 0.561 0.000 0.196 165 D C 1.746 178.165 176.300 0.198 0.000 0.992 165 D CA 1.403 55.553 54.000 0.250 0.000 0.833 165 D CB -0.074 40.828 40.800 0.171 0.000 0.954 165 D HN 0.488 nan 8.370 nan 0.000 0.455 166 R N 0.462 121.040 120.500 0.129 0.000 2.075 166 R HA -0.067 4.610 4.340 0.561 0.000 0.232 166 R C 2.220 178.612 176.300 0.154 0.000 1.126 166 R CA 0.968 57.151 56.100 0.138 0.000 0.963 166 R CB -0.144 30.224 30.300 0.113 0.000 0.858 166 R HN 0.331 nan 8.270 nan 0.000 0.435 167 E N 0.148 120.396 120.200 0.080 0.000 2.077 167 E HA -0.144 4.543 4.350 0.561 0.000 0.193 167 E C 2.050 178.589 176.600 -0.103 0.000 0.989 167 E CA 1.228 57.636 56.400 0.013 0.000 0.800 167 E CB 0.030 29.732 29.700 0.004 0.000 0.746 167 E HN 0.075 nan 8.360 nan 0.000 0.452 168 V N 0.811 120.616 119.914 -0.181 0.000 2.295 168 V HA -0.238 4.219 4.120 0.561 0.000 0.246 168 V C 2.307 178.220 176.094 -0.301 0.000 1.049 168 V CA 1.407 63.419 62.300 -0.480 0.000 1.024 168 V CB -0.344 31.224 31.823 -0.425 0.000 0.648 168 V HN 0.143 nan 8.190 nan 0.000 0.447 169 V N 0.225 120.092 119.914 -0.079 0.000 2.343 169 V HA -0.231 4.226 4.120 0.561 0.000 0.247 169 V C 2.679 178.972 176.094 0.330 0.000 1.051 169 V CA 1.893 64.250 62.300 0.094 0.000 1.036 169 V CB -1.135 30.793 31.823 0.175 0.000 0.654 169 V HN 0.554 nan 8.190 nan 0.000 0.451 170 A N -0.118 122.919 122.820 0.362 0.000 1.877 170 A HA -0.171 4.486 4.320 0.561 0.000 0.216 170 A C 2.226 180.047 177.584 0.396 0.000 1.186 170 A CA 1.844 54.107 52.037 0.377 0.000 0.620 170 A CB -0.598 18.526 19.000 0.207 0.000 0.822 170 A HN 0.485 nan 8.150 nan 0.000 0.443 171 L N -1.881 119.386 121.223 0.073 0.000 2.079 171 L HA -0.196 4.481 4.340 0.561 0.000 0.210 171 L C 2.701 179.499 176.870 -0.121 0.000 1.081 171 L CA 1.632 56.452 54.840 -0.033 0.000 0.752 171 L CB -0.345 41.539 42.059 -0.290 0.000 0.896 171 L HN 0.404 nan 8.230 nan 0.000 0.433 172 M N -0.114 119.307 119.600 -0.298 0.000 2.460 172 M HA -0.051 4.765 4.480 0.561 0.000 0.263 172 M C 1.910 177.563 176.300 -1.078 0.000 1.071 172 M CA 1.111 56.008 55.300 -0.672 0.000 1.096 172 M CB -0.534 31.755 32.600 -0.519 0.000 1.408 172 M HN 0.160 nan 8.290 nan 0.000 0.463 173 G N -0.852 107.597 108.800 -0.586 0.000 2.498 173 G HA2 -0.119 4.178 3.960 0.561 0.000 0.219 173 G HA3 -0.119 4.178 3.960 0.561 0.000 0.219 173 G C 1.506 175.979 174.900 -0.713 0.000 1.119 173 G CA 0.745 45.349 45.100 -0.827 0.000 0.766 173 G HN 0.604 nan 8.290 nan 0.000 0.552 174 A N 0.097 122.632 122.820 -0.474 0.000 2.125 174 A HA -0.063 4.594 4.320 0.561 0.000 0.219 174 A C 1.810 179.207 177.584 -0.312 0.000 1.156 174 A CA 1.177 52.983 52.037 -0.384 0.000 0.671 174 A CB -0.702 18.234 19.000 -0.107 0.000 0.794 174 A HN 0.630 nan 8.150 nan 0.000 0.459 175 H N -1.063 117.638 119.070 -0.615 0.000 2.563 175 H HA 0.124 5.014 4.556 0.557 0.000 0.272 175 H C 2.195 177.366 175.328 -0.261 0.000 1.005 175 H CA 0.081 55.864 56.048 -0.441 0.000 1.171 175 H CB 0.155 29.613 29.762 -0.505 0.000 1.351 175 H HN 0.607 nan 8.280 nan 0.000 0.602 176 A N 0.917 123.600 122.820 -0.229 0.000 2.070 176 A HA -0.044 4.613 4.320 0.561 0.000 0.220 176 A C 1.021 178.509 177.584 -0.159 0.000 1.159 176 A CA 0.540 52.473 52.037 -0.173 0.000 0.656 176 A CB -0.219 18.611 19.000 -0.283 0.000 0.800 176 A HN 0.207 nan 8.150 nan 0.000 0.453 177 L N -1.106 120.025 121.223 -0.154 0.000 2.350 177 L HA 0.548 5.224 4.340 0.561 0.000 0.275 177 L C 1.370 178.211 176.870 -0.048 0.000 1.099 177 L CA 0.163 54.949 54.840 -0.091 0.000 0.808 177 L CB 0.710 42.730 42.059 -0.064 0.000 1.149 177 L HN 0.577 nan 8.230 nan 0.000 0.442 178 G N 2.662 111.443 108.800 -0.031 0.000 2.547 178 G HA2 -0.257 4.040 3.960 0.561 0.000 0.271 178 G HA3 -0.257 4.040 3.960 0.561 0.000 0.271 178 G C -0.568 174.285 174.900 -0.078 0.000 1.209 178 G CA 0.435 45.524 45.100 -0.019 0.000 0.959 178 G HN 0.983 nan 8.290 nan 0.000 0.563 179 K N -1.739 118.580 120.400 -0.134 0.000 2.615 179 K HA 0.646 5.303 4.320 0.561 0.000 0.291 179 K C -0.459 175.931 176.600 -0.350 0.000 1.017 179 K CA -0.222 55.915 56.287 -0.249 0.000 0.882 179 K CB 1.017 33.328 32.500 -0.315 0.000 1.522 179 K HN 1.332 nan 8.250 nan 0.000 0.412 180 T N -0.632 113.759 114.554 -0.271 0.000 2.889 180 T HA 0.401 5.088 4.350 0.561 0.000 0.291 180 T C -0.679 173.849 174.700 -0.288 0.000 0.995 180 T CA -0.419 61.582 62.100 -0.166 0.000 1.092 180 T CB 0.309 69.177 68.868 -0.000 0.000 0.954 180 T HN 0.592 nan 8.240 nan 0.000 0.506 181 H N 1.790 120.885 119.070 0.042 0.000 2.589 181 H HA 0.417 5.309 4.556 0.558 0.000 0.335 181 H C 0.676 176.020 175.328 0.028 0.000 1.019 181 H CA -0.948 55.112 56.048 0.020 0.000 1.213 181 H CB 1.571 31.333 29.762 -0.000 0.000 1.472 181 H HN 0.464 nan 8.280 nan 0.000 0.508 182 L N 2.994 124.280 121.223 0.105 0.000 2.043 182 L HA -0.206 4.471 4.340 0.561 0.000 0.212 182 L C 2.357 179.249 176.870 0.038 0.000 1.075 182 L CA 2.401 57.267 54.840 0.043 0.000 0.752 182 L CB -0.553 41.511 42.059 0.009 0.000 0.891 182 L HN 0.795 nan 8.230 nan 0.000 0.432 183 K N -1.221 119.212 120.400 0.055 0.000 2.288 183 K HA -0.082 4.574 4.320 0.561 0.000 0.201 183 K C 1.790 178.410 176.600 0.034 0.000 1.048 183 K CA 1.538 57.843 56.287 0.030 0.000 0.956 183 K CB -0.905 31.607 32.500 0.021 0.000 0.746 183 K HN 0.520 nan 8.250 nan 0.000 0.461 184 N N 0.017 118.757 118.700 0.067 0.000 2.220 184 N HA -0.070 5.006 4.740 0.561 0.000 0.182 184 N C 1.769 177.329 175.510 0.083 0.000 1.023 184 N CA 2.078 55.166 53.050 0.064 0.000 0.856 184 N CB 0.476 39.014 38.487 0.084 0.000 0.997 184 N HN 0.586 nan 8.380 nan 0.000 0.429 185 S N -2.534 113.234 115.700 0.114 0.000 2.728 185 S HA 0.369 5.175 4.470 0.561 0.000 0.257 185 S C 1.162 175.801 174.600 0.065 0.000 1.060 185 S CA 0.407 58.700 58.200 0.155 0.000 1.126 185 S CB 0.923 64.286 63.200 0.272 0.000 1.099 185 S HN 0.342 nan 8.310 nan 0.000 0.617 186 G N 0.528 109.299 108.800 -0.048 0.000 2.143 186 G HA2 -0.238 4.059 3.960 0.561 0.000 0.248 186 G HA3 -0.238 4.059 3.960 0.561 0.000 0.248 186 G C -0.321 174.238 174.900 -0.569 0.000 0.991 186 G CA 0.452 45.389 45.100 -0.271 0.000 0.689 186 G HN 0.577 nan 8.290 nan 0.000 0.522 187 Y N -0.759 119.549 120.300 0.013 0.000 2.499 187 Y HA 0.705 5.591 4.550 0.559 0.000 0.347 187 Y C 0.065 175.959 175.900 -0.009 0.000 0.987 187 Y CA -1.322 56.778 58.100 -0.000 0.000 1.044 187 Y CB 2.249 40.709 38.460 -0.001 0.000 1.245 187 Y HN 0.141 nan 8.280 nan 0.000 0.461 188 E N 0.982 121.262 120.200 0.134 0.000 2.263 188 E HA 0.703 5.390 4.350 0.561 0.000 0.268 188 E C -0.541 176.085 176.600 0.043 0.000 0.884 188 E CA -0.259 56.171 56.400 0.051 0.000 0.766 188 E CB 1.676 31.391 29.700 0.026 0.000 1.196 188 E HN 0.915 nan 8.360 nan 0.000 0.416 189 G N 3.705 112.496 108.800 -0.015 0.000 2.357 189 G HA2 0.095 4.391 3.960 0.561 0.000 0.643 189 G HA3 0.095 4.391 3.960 0.561 0.000 0.643 189 G C -3.058 171.833 174.900 -0.014 0.000 1.358 189 G CA -0.509 44.595 45.100 0.006 0.000 0.986 189 G HN 0.482 nan 8.290 nan 0.000 0.620 190 P HA 0.458 nan 4.420 nan 0.000 0.280 190 P C 0.756 178.086 177.300 0.051 0.000 1.272 190 P CA 0.400 63.502 63.100 0.003 0.000 0.819 190 P CB 1.602 33.313 31.700 0.018 0.000 1.122 191 G N -1.245 107.532 108.800 -0.038 0.000 3.126 191 G HA2 0.483 4.780 3.960 0.561 0.000 0.224 191 G HA3 0.483 4.780 3.960 0.561 0.000 0.224 191 G C 0.492 175.196 174.900 -0.325 0.000 1.142 191 G CA 0.235 45.323 45.100 -0.021 0.000 0.759 191 G HN 0.856 nan 8.290 nan 0.000 0.550 192 G N -1.910 106.505 108.800 -0.643 0.000 2.340 192 G HA2 0.510 4.806 3.960 0.561 0.000 0.299 192 G HA3 0.510 4.806 3.960 0.561 0.000 0.299 192 G C 0.448 174.937 174.900 -0.684 0.000 1.291 192 G CA 0.150 44.496 45.100 -1.256 0.000 0.841 192 G HN 0.524 nan 8.290 nan 0.000 0.500 193 A N -0.939 121.638 122.820 -0.406 0.000 1.975 193 A HA 0.592 5.249 4.320 0.561 0.000 0.215 193 A C 1.746 179.302 177.584 -0.046 0.000 1.170 193 A CA 2.110 54.114 52.037 -0.053 0.000 0.656 193 A CB -0.272 18.768 19.000 0.066 0.000 0.821 193 A HN 1.985 nan 8.150 nan 0.000 0.449 194 A N 1.313 124.087 122.820 -0.077 0.000 3.249 194 A HA 0.381 5.038 4.320 0.561 0.000 0.297 194 A C 0.500 178.054 177.584 -0.050 0.000 1.302 194 A CA -0.159 51.856 52.037 -0.037 0.000 1.074 194 A CB -0.680 18.308 19.000 -0.020 0.000 1.132 194 A HN 0.508 nan 8.150 nan 0.000 0.575 195 N N 0.279 118.952 118.700 -0.046 0.000 2.322 195 N HA -0.061 5.015 4.740 0.561 0.000 0.194 195 N C 0.027 175.526 175.510 -0.018 0.000 1.126 195 N CA 0.410 53.429 53.050 -0.051 0.000 0.845 195 N CB -0.091 38.360 38.487 -0.061 0.000 0.976 195 N HN 0.507 nan 8.380 nan 0.000 0.475 196 N N -0.802 117.903 118.700 0.008 0.000 2.299 196 N HA 0.123 5.200 4.740 0.561 0.000 0.246 196 N C -1.215 174.324 175.510 0.049 0.000 1.254 196 N CA -0.532 52.536 53.050 0.031 0.000 0.879 196 N CB 0.385 38.900 38.487 0.047 0.000 1.214 196 N HN -0.078 nan 8.380 nan 0.000 0.510 197 V N 1.162 121.103 119.914 0.044 0.000 2.540 197 V HA 0.415 4.871 4.120 0.561 0.000 0.302 197 V C -0.945 175.205 176.094 0.093 0.000 1.035 197 V CA -1.003 61.347 62.300 0.084 0.000 0.873 197 V CB 1.661 33.531 31.823 0.078 0.000 0.992 197 V HN 0.181 nan 8.190 nan 0.000 0.428 198 F N 5.339 125.287 119.950 -0.003 0.000 2.438 198 F HA 0.544 5.405 4.527 0.557 0.000 0.360 198 F C 0.748 176.641 175.800 0.155 0.000 1.118 198 F CA 0.438 58.415 58.000 -0.038 0.000 1.164 198 F CB 0.594 39.465 39.000 -0.216 0.000 1.131 198 F HN 0.729 nan 8.300 nan 0.000 0.527 199 T N 1.267 115.828 114.554 0.011 0.000 2.716 199 T HA 0.246 4.933 4.350 0.561 0.000 0.286 199 T C 0.188 174.988 174.700 0.167 0.000 1.052 199 T CA -0.816 61.433 62.100 0.248 0.000 1.024 199 T CB 1.271 70.211 68.868 0.120 0.000 1.349 199 T HN 0.463 nan 8.240 nan 0.000 0.525 200 N N -0.202 118.623 118.700 0.208 0.000 2.322 200 N HA 0.005 5.082 4.740 0.561 0.000 0.216 200 N C 1.004 176.511 175.510 -0.004 0.000 1.144 200 N CA 0.298 53.367 53.050 0.031 0.000 0.830 200 N CB -0.405 38.166 38.487 0.140 0.000 1.034 200 N HN 0.962 nan 8.380 nan 0.000 0.484 201 E N -0.181 119.988 120.200 -0.051 0.000 2.267 201 E HA -0.252 4.435 4.350 0.561 0.000 0.197 201 E C 1.322 177.861 176.600 -0.102 0.000 0.998 201 E CA 0.541 56.903 56.400 -0.063 0.000 0.830 201 E CB -0.536 29.117 29.700 -0.077 0.000 0.751 201 E HN 0.316 nan 8.360 nan 0.000 0.491 202 F N 1.162 120.868 119.950 -0.408 0.000 2.091 202 F HA -0.251 4.615 4.527 0.564 0.000 0.299 202 F C 1.482 177.010 175.800 -0.454 0.000 1.103 202 F CA 1.769 59.461 58.000 -0.513 0.000 1.228 202 F CB -0.304 38.203 39.000 -0.822 0.000 0.984 202 F HN -0.007 nan 8.300 nan 0.000 0.477 203 Y N -0.043 120.183 120.300 -0.123 0.000 2.220 203 Y HA -0.094 4.791 4.550 0.559 0.000 0.291 203 Y C 2.341 178.160 175.900 -0.134 0.000 1.129 203 Y CA 1.248 59.242 58.100 -0.177 0.000 1.161 203 Y CB -1.031 37.382 38.460 -0.078 0.000 0.997 203 Y HN 0.028 nan 8.280 nan 0.000 0.522 204 L N -0.072 121.186 121.223 0.058 0.000 2.046 204 L HA -0.252 4.425 4.340 0.561 0.000 0.208 204 L C 1.996 178.887 176.870 0.035 0.000 1.077 204 L CA 1.355 56.219 54.840 0.040 0.000 0.747 204 L CB -0.538 41.543 42.059 0.036 0.000 0.896 204 L HN 0.233 nan 8.230 nan 0.000 0.432 205 N N -0.057 118.656 118.700 0.022 0.000 2.188 205 N HA -0.121 4.956 4.740 0.561 0.000 0.184 205 N C 1.947 177.657 175.510 0.334 0.000 1.018 205 N CA 1.057 54.199 53.050 0.154 0.000 0.858 205 N CB -0.358 38.233 38.487 0.172 0.000 0.989 205 N HN 0.240 nan 8.380 nan 0.000 0.426 206 L N 0.459 121.713 121.223 0.052 0.000 2.013 206 L HA -0.150 4.527 4.340 0.561 0.000 0.212 206 L C 2.035 179.008 176.870 0.171 0.000 1.073 206 L CA 1.086 55.923 54.840 -0.005 0.000 0.753 206 L CB -0.321 41.480 42.059 -0.430 0.000 0.890 206 L HN 0.160 nan 8.230 nan 0.000 0.432 207 L N -0.941 120.321 121.223 0.066 0.000 2.179 207 L HA -0.084 4.593 4.340 0.561 0.000 0.208 207 L C 1.836 178.746 176.870 0.066 0.000 1.096 207 L CA 0.640 55.507 54.840 0.045 0.000 0.779 207 L CB -0.289 41.778 42.059 0.013 0.000 0.922 207 L HN 0.339 nan 8.230 nan 0.000 0.443 208 N N -1.591 117.149 118.700 0.067 0.000 2.348 208 N HA 0.046 5.123 4.740 0.561 0.000 0.183 208 N C 0.443 175.912 175.510 -0.069 0.000 1.094 208 N CA 0.229 53.283 53.050 0.007 0.000 0.885 208 N CB 0.448 38.938 38.487 0.006 0.000 1.065 208 N HN 0.160 nan 8.380 nan 0.000 0.472 209 E N 1.180 121.290 120.200 -0.151 0.000 2.374 209 E HA 0.034 4.721 4.350 0.561 0.000 0.260 209 E C -0.609 175.646 176.600 -0.576 0.000 1.101 209 E CA -0.039 56.056 56.400 -0.508 0.000 0.907 209 E CB 0.844 29.915 29.700 -1.049 0.000 1.014 209 E HN 0.017 nan 8.360 nan 0.000 0.427 210 D N 1.850 121.951 120.400 -0.498 0.000 2.411 210 D HA 0.129 5.106 4.640 0.561 0.000 0.225 210 D C -1.075 175.065 176.300 -0.266 0.000 1.156 210 D CA -0.370 53.472 54.000 -0.263 0.000 0.874 210 D CB -0.004 40.712 40.800 -0.140 0.000 1.034 210 D HN 0.175 nan 8.370 nan 0.000 0.502 211 W N 4.284 125.674 121.300 0.150 0.000 2.315 211 W HA 0.369 5.369 4.660 0.568 0.000 0.316 211 W C 0.517 177.222 176.519 0.309 0.000 1.211 211 W CA -0.854 56.635 57.345 0.240 0.000 1.201 211 W CB 1.007 30.640 29.460 0.289 0.000 1.184 211 W HN -0.084 nan 8.180 nan 0.000 0.544 212 K N 3.675 124.368 120.400 0.488 0.000 2.345 212 K HA 0.366 5.022 4.320 0.561 0.000 0.255 212 K C -1.188 175.403 176.600 -0.015 0.000 0.934 212 K CA -1.378 55.051 56.287 0.237 0.000 0.801 212 K CB 2.139 34.695 32.500 0.093 0.000 1.137 212 K HN 0.378 nan 8.250 nan 0.000 0.424 213 L N 3.205 124.147 121.223 -0.469 0.000 2.385 213 L HA 0.168 4.844 4.340 0.561 0.000 0.281 213 L C -0.233 176.360 176.870 -0.463 0.000 1.106 213 L CA 0.840 55.083 54.840 -0.996 0.000 0.856 213 L CB -0.098 41.132 42.059 -1.383 0.000 1.186 213 L HN 0.522 nan 8.230 nan 0.000 0.453 214 E N 4.002 123.995 120.200 -0.344 0.000 2.378 214 E HA 0.463 5.150 4.350 0.561 0.000 0.265 214 E C -1.026 175.478 176.600 -0.159 0.000 0.932 214 E CA -1.162 55.128 56.400 -0.183 0.000 0.795 214 E CB 1.954 31.598 29.700 -0.094 0.000 1.296 214 E HN 0.393 nan 8.360 nan 0.000 0.438 215 K N 1.638 121.972 120.400 -0.109 0.000 2.185 215 K HA 0.212 4.869 4.320 0.561 0.000 0.269 215 K C -0.297 176.264 176.600 -0.065 0.000 0.987 215 K CA -0.569 55.664 56.287 -0.089 0.000 0.865 215 K CB 0.839 33.289 32.500 -0.083 0.000 1.090 215 K HN 0.451 nan 8.250 nan 0.000 0.450 216 N N 0.600 119.262 118.700 -0.063 0.000 2.418 216 N HA 0.057 5.133 4.740 0.561 0.000 0.283 216 N C 0.087 175.560 175.510 -0.062 0.000 1.267 216 N CA -0.270 52.749 53.050 -0.051 0.000 0.975 216 N CB 0.365 38.825 38.487 -0.044 0.000 1.167 216 N HN 0.319 nan 8.380 nan 0.000 0.581 217 D N -1.462 118.907 120.400 -0.052 0.000 2.371 217 D HA 0.063 5.039 4.640 0.561 0.000 0.221 217 D C 0.782 177.045 176.300 -0.061 0.000 0.986 217 D CA 0.673 54.644 54.000 -0.048 0.000 0.899 217 D CB -0.307 40.473 40.800 -0.033 0.000 0.902 217 D HN 0.666 nan 8.370 nan 0.000 0.530 218 A N 0.327 123.093 122.820 -0.090 0.000 2.345 218 A HA 0.103 4.760 4.320 0.561 0.000 0.225 218 A C 0.929 178.444 177.584 -0.115 0.000 1.243 218 A CA 0.049 52.022 52.037 -0.107 0.000 0.875 218 A CB -0.245 18.664 19.000 -0.151 0.000 0.929 218 A HN 0.124 nan 8.150 nan 0.000 0.502 219 N N -0.345 118.295 118.700 -0.100 0.000 2.782 219 N HA -0.134 4.943 4.740 0.561 0.000 0.251 219 N C -1.101 174.345 175.510 -0.108 0.000 1.101 219 N CA 0.955 53.952 53.050 -0.089 0.000 0.764 219 N CB -1.702 36.743 38.487 -0.069 0.000 1.122 219 N HN 0.559 nan 8.380 nan 0.000 0.561 220 N N 0.935 119.544 118.700 -0.152 0.000 2.417 220 N HA 0.220 5.296 4.740 0.561 0.000 0.300 220 N C -0.526 174.931 175.510 -0.088 0.000 1.102 220 N CA -0.324 52.630 53.050 -0.159 0.000 0.886 220 N CB 0.880 39.140 38.487 -0.379 0.000 1.203 220 N HN 0.240 nan 8.380 nan 0.000 0.496 221 E N 1.045 121.222 120.200 -0.038 0.000 2.338 221 E HA 0.111 4.798 4.350 0.561 0.000 0.272 221 E C -0.146 176.469 176.600 0.026 0.000 1.029 221 E CA -0.140 56.217 56.400 -0.072 0.000 0.872 221 E CB 0.800 30.415 29.700 -0.142 0.000 1.015 221 E HN 0.495 nan 8.360 nan 0.000 0.417 222 Q N 1.599 121.351 119.800 -0.080 0.000 2.462 222 Q HA 0.385 5.062 4.340 0.561 0.000 0.285 222 Q C -1.521 174.370 176.000 -0.181 0.000 1.035 222 Q CA -1.033 54.761 55.803 -0.016 0.000 0.799 222 Q CB 0.952 29.799 28.738 0.182 0.000 1.452 222 Q HN 0.408 nan 8.270 nan 0.000 0.404 223 W N 1.498 122.760 121.300 -0.064 0.000 2.338 223 W HA 0.435 5.429 4.660 0.557 0.000 0.307 223 W C -0.719 175.931 176.519 0.219 0.000 1.167 223 W CA 0.201 57.515 57.345 -0.052 0.000 1.208 223 W CB 1.231 30.475 29.460 -0.361 0.000 1.228 223 W HN 0.461 nan 8.180 nan 0.000 0.499 224 D N 1.457 122.155 120.400 0.497 0.000 2.457 224 D HA 0.379 5.356 4.640 0.561 0.000 0.240 224 D C -0.386 176.125 176.300 0.352 0.000 1.041 224 D CA -0.477 53.782 54.000 0.431 0.000 0.861 224 D CB 2.001 42.909 40.800 0.179 0.000 1.394 224 D HN 0.233 nan 8.370 nan 0.000 0.473 225 S N 0.072 115.831 115.700 0.099 0.000 2.621 225 S HA 0.360 5.166 4.470 0.561 0.000 0.302 225 S C 0.880 175.343 174.600 -0.228 0.000 1.093 225 S CA -0.723 57.310 58.200 -0.279 0.000 1.017 225 S CB 2.395 65.120 63.200 -0.791 0.000 1.077 225 S HN 0.282 nan 8.310 nan 0.000 0.517 226 K N 0.914 121.166 120.400 -0.248 0.000 2.211 226 K HA -0.057 4.600 4.320 0.561 0.000 0.204 226 K C 1.787 178.223 176.600 -0.274 0.000 1.047 226 K CA 1.483 57.647 56.287 -0.205 0.000 0.935 226 K CB -0.380 32.017 32.500 -0.172 0.000 0.728 226 K HN 0.603 nan 8.250 nan 0.000 0.452 227 S N -0.346 115.084 115.700 -0.449 0.000 2.507 227 S HA -0.009 4.798 4.470 0.561 0.000 0.235 227 S C 1.179 175.391 174.600 -0.647 0.000 0.988 227 S CA 0.867 58.678 58.200 -0.648 0.000 0.944 227 S CB 0.191 62.710 63.200 -1.136 0.000 0.762 227 S HN 0.614 nan 8.310 nan 0.000 0.526 228 G N 0.408 108.965 108.800 -0.405 0.000 2.130 228 G HA2 -0.218 4.079 3.960 0.561 0.000 0.216 228 G HA3 -0.218 4.079 3.960 0.561 0.000 0.216 228 G C -0.268 174.671 174.900 0.064 0.000 0.999 228 G CA -0.257 44.757 45.100 -0.145 0.000 0.686 228 G HN 0.396 nan 8.290 nan 0.000 0.515 229 Y N -0.573 119.759 120.300 0.054 0.000 2.488 229 Y HA 0.865 5.752 4.550 0.562 0.000 0.325 229 Y C 0.542 176.646 175.900 0.339 0.000 1.204 229 Y CA -1.542 56.656 58.100 0.163 0.000 1.229 229 Y CB 1.287 39.862 38.460 0.192 0.000 1.274 229 Y HN 0.454 nan 8.280 nan 0.000 0.493 230 M N 0.971 120.884 119.600 0.522 0.000 2.575 230 M HA 0.793 5.610 4.480 0.561 0.000 0.284 230 M C -1.761 174.637 176.300 0.163 0.000 1.253 230 M CA -0.863 54.675 55.300 0.396 0.000 0.861 230 M CB 2.453 35.186 32.600 0.223 0.000 1.733 230 M HN 0.309 nan 8.290 nan 0.000 0.462 231 M N 2.690 122.281 119.600 -0.015 0.000 2.457 231 M HA 0.567 5.383 4.480 0.561 0.000 0.300 231 M C -1.208 175.083 176.300 -0.015 0.000 1.141 231 M CA -0.499 54.707 55.300 -0.157 0.000 0.901 231 M CB 2.129 34.399 32.600 -0.550 0.000 1.687 231 M HN 0.919 nan 8.290 nan 0.000 0.449 232 L N 3.299 124.485 121.223 -0.061 0.000 2.464 232 L HA 0.153 4.830 4.340 0.561 0.000 0.264 232 L C -1.241 175.679 176.870 0.083 0.000 1.199 232 L CA -1.353 53.414 54.840 -0.122 0.000 0.818 232 L CB 0.041 41.952 42.059 -0.248 0.000 1.102 232 L HN 0.450 nan 8.230 nan 0.000 0.473 233 P HA -0.190 nan 4.420 nan 0.000 0.216 233 P C 1.457 178.872 177.300 0.193 0.000 1.150 233 P CA 1.670 64.928 63.100 0.263 0.000 0.843 233 P CB -0.056 31.761 31.700 0.195 0.000 0.787 234 T N -3.966 110.662 114.554 0.123 0.000 2.867 234 T HA -0.127 4.559 4.350 0.561 0.000 0.268 234 T C 1.443 176.222 174.700 0.131 0.000 1.057 234 T CA 1.224 63.415 62.100 0.152 0.000 1.136 234 T CB -0.960 68.011 68.868 0.171 0.000 0.874 234 T HN 0.041 nan 8.240 nan 0.000 0.466 235 D N 0.449 120.926 120.400 0.128 0.000 2.097 235 D HA -0.069 4.908 4.640 0.561 0.000 0.197 235 D C 1.715 177.982 176.300 -0.055 0.000 0.984 235 D CA 1.139 55.221 54.000 0.137 0.000 0.826 235 D CB -0.544 40.352 40.800 0.161 0.000 0.973 235 D HN 0.455 nan 8.370 nan 0.000 0.460 236 Y N 1.838 121.977 120.300 -0.268 0.000 2.333 236 Y HA -0.216 4.669 4.550 0.558 0.000 0.290 236 Y C 2.453 178.181 175.900 -0.287 0.000 1.144 236 Y CA 1.477 59.276 58.100 -0.501 0.000 1.228 236 Y CB -0.177 37.740 38.460 -0.905 0.000 0.985 236 Y HN -0.042 nan 8.280 nan 0.000 0.542 237 S N -0.297 115.403 115.700 0.001 0.000 2.440 237 S HA -0.207 4.600 4.470 0.561 0.000 0.238 237 S C 1.812 176.434 174.600 0.037 0.000 1.010 237 S CA 1.454 59.689 58.200 0.058 0.000 0.972 237 S CB -0.985 62.323 63.200 0.181 0.000 0.774 237 S HN 0.556 nan 8.310 nan 0.000 0.501 238 L N 1.004 122.191 121.223 -0.060 0.000 2.362 238 L HA 0.120 4.796 4.340 0.561 0.000 0.219 238 L C 2.262 179.093 176.870 -0.064 0.000 1.134 238 L CA 1.126 55.939 54.840 -0.045 0.000 0.807 238 L CB -0.704 41.284 42.059 -0.118 0.000 0.927 238 L HN 0.561 nan 8.230 nan 0.000 0.447 239 I N -5.085 115.324 120.570 -0.268 0.000 4.057 239 I HA 0.038 4.544 4.170 0.561 0.000 0.334 239 I C 1.891 177.841 176.117 -0.278 0.000 1.308 239 I CA 0.180 61.295 61.300 -0.308 0.000 1.125 239 I CB 0.066 37.785 38.000 -0.468 0.000 1.034 239 I HN 0.109 nan 8.210 nan 0.000 0.401 240 Q N 1.305 120.969 119.800 -0.227 0.000 2.204 240 Q HA 0.058 4.734 4.340 0.561 0.000 0.198 240 Q C 0.578 176.567 176.000 -0.020 0.000 0.946 240 Q CA 0.599 56.337 55.803 -0.107 0.000 0.859 240 Q CB 0.266 28.985 28.738 -0.031 0.000 0.946 240 Q HN 0.519 nan 8.270 nan 0.000 0.474 241 D N 1.064 121.483 120.400 0.031 0.000 2.312 241 D HA 0.028 5.004 4.640 0.561 0.000 0.252 241 D C -1.774 174.519 176.300 -0.010 0.000 1.150 241 D CA -1.975 52.035 54.000 0.016 0.000 0.870 241 D CB 1.624 42.438 40.800 0.024 0.000 1.153 241 D HN -0.056 nan 8.370 nan 0.000 0.457 242 P HA -0.110 nan 4.420 nan 0.000 0.220 242 P C 0.866 178.142 177.300 -0.041 0.000 1.148 242 P CA 0.979 64.057 63.100 -0.036 0.000 0.803 242 P CB 0.502 32.180 31.700 -0.036 0.000 0.782 243 K N -1.206 119.143 120.400 -0.085 0.000 2.076 243 K HA -0.097 4.559 4.320 0.561 0.000 0.204 243 K C 2.334 178.934 176.600 -0.001 0.000 1.051 243 K CA 1.160 57.393 56.287 -0.090 0.000 0.949 243 K CB -0.542 31.856 32.500 -0.171 0.000 0.726 243 K HN 0.083 nan 8.250 nan 0.000 0.443 244 Y N 1.218 121.505 120.300 -0.022 0.000 2.224 244 Y HA -0.161 4.724 4.550 0.557 0.000 0.289 244 Y C 2.174 178.046 175.900 -0.047 0.000 1.146 244 Y CA 0.328 58.416 58.100 -0.020 0.000 1.182 244 Y CB -0.693 37.768 38.460 0.001 0.000 0.983 244 Y HN 0.000 nan 8.280 nan 0.000 0.524 245 L N -0.529 120.752 121.223 0.097 0.000 2.046 245 L HA -0.189 4.488 4.340 0.561 0.000 0.208 245 L C 2.254 179.110 176.870 -0.024 0.000 1.077 245 L CA 1.844 56.688 54.840 0.007 0.000 0.747 245 L CB -0.982 41.059 42.059 -0.030 0.000 0.896 245 L HN 0.007 nan 8.230 nan 0.000 0.432 246 S N -0.226 115.457 115.700 -0.029 0.000 2.370 246 S HA -0.155 4.652 4.470 0.561 0.000 0.226 246 S C 1.920 176.451 174.600 -0.116 0.000 1.033 246 S CA 1.921 60.084 58.200 -0.062 0.000 1.011 246 S CB -0.495 62.671 63.200 -0.056 0.000 0.852 246 S HN 0.531 nan 8.310 nan 0.000 0.457 247 I N 0.829 121.327 120.570 -0.120 0.000 2.353 247 I HA -0.086 4.421 4.170 0.561 0.000 0.248 247 I C 2.139 178.033 176.117 -0.372 0.000 1.119 247 I CA 0.551 61.679 61.300 -0.287 0.000 1.417 247 I CB -0.495 37.387 38.000 -0.197 0.000 1.078 247 I HN 0.108 nan 8.210 nan 0.000 0.421 248 V N 1.292 121.130 119.914 -0.128 0.000 2.282 248 V HA -0.338 4.119 4.120 0.561 0.000 0.249 248 V C 2.484 178.519 176.094 -0.099 0.000 1.057 248 V CA 2.008 64.292 62.300 -0.026 0.000 1.032 248 V CB -0.736 31.132 31.823 0.076 0.000 0.645 248 V HN 0.401 nan 8.190 nan 0.000 0.447 249 K N -0.381 119.960 120.400 -0.099 0.000 2.057 249 K HA -0.206 4.451 4.320 0.561 0.000 0.207 249 K C 2.160 178.691 176.600 -0.115 0.000 1.049 249 K CA 1.722 57.961 56.287 -0.080 0.000 0.931 249 K CB -0.214 32.247 32.500 -0.066 0.000 0.714 249 K HN 0.582 nan 8.250 nan 0.000 0.440 250 E N -0.163 119.915 120.200 -0.203 0.000 2.058 250 E HA -0.202 4.485 4.350 0.561 0.000 0.194 250 E C 1.893 178.404 176.600 -0.149 0.000 0.997 250 E CA 1.420 57.690 56.400 -0.217 0.000 0.801 250 E CB -0.130 29.362 29.700 -0.346 0.000 0.746 250 E HN 0.315 nan 8.360 nan 0.000 0.450 251 Y N 0.161 120.306 120.300 -0.258 0.000 2.314 251 Y HA -0.016 4.870 4.550 0.559 0.000 0.293 251 Y C 2.269 178.014 175.900 -0.259 0.000 1.129 251 Y CA 0.517 58.387 58.100 -0.384 0.000 1.201 251 Y CB -0.849 36.979 38.460 -1.053 0.000 0.999 251 Y HN 0.035 nan 8.280 nan 0.000 0.541 252 A N 0.056 122.856 122.820 -0.033 0.000 2.070 252 A HA -0.201 4.456 4.320 0.561 0.000 0.220 252 A C 1.586 179.194 177.584 0.041 0.000 1.159 252 A CA 1.905 53.977 52.037 0.059 0.000 0.656 252 A CB -0.756 18.282 19.000 0.063 0.000 0.800 252 A HN 0.538 nan 8.150 nan 0.000 0.453 253 N N -0.868 117.845 118.700 0.023 0.000 2.203 253 N HA 0.124 5.200 4.740 0.561 0.000 0.207 253 N C -0.793 174.739 175.510 0.036 0.000 1.130 253 N CA 0.161 53.224 53.050 0.021 0.000 0.861 253 N CB 0.760 39.247 38.487 0.001 0.000 1.005 253 N HN 0.239 nan 8.380 nan 0.000 0.507 254 D N 0.166 120.610 120.400 0.072 0.000 2.351 254 D HA 0.097 5.074 4.640 0.561 0.000 0.235 254 D C 0.356 176.736 176.300 0.134 0.000 1.331 254 D CA -0.112 53.940 54.000 0.087 0.000 0.959 254 D CB 0.556 41.413 40.800 0.095 0.000 1.432 254 D HN -0.039 nan 8.370 nan 0.000 0.544 255 Q N 1.006 120.846 119.800 0.067 0.000 2.096 255 Q HA -0.181 4.496 4.340 0.561 0.000 0.204 255 Q C 0.906 176.886 176.000 -0.034 0.000 0.982 255 Q CA 1.731 57.551 55.803 0.028 0.000 0.850 255 Q CB 0.206 28.870 28.738 -0.123 0.000 0.901 255 Q HN 0.449 nan 8.270 nan 0.000 0.422 256 D N 0.475 120.846 120.400 -0.049 0.000 2.117 256 D HA -0.177 4.800 4.640 0.561 0.000 0.198 256 D C 1.803 178.164 176.300 0.101 0.000 0.982 256 D CA 1.141 55.125 54.000 -0.027 0.000 0.828 256 D CB 0.086 40.876 40.800 -0.016 0.000 0.967 256 D HN -0.076 nan 8.370 nan 0.000 0.464 257 K N -0.441 120.045 120.400 0.144 0.000 2.057 257 K HA -0.123 4.534 4.320 0.561 0.000 0.207 257 K C 1.920 178.665 176.600 0.241 0.000 1.049 257 K CA 1.040 57.450 56.287 0.205 0.000 0.931 257 K CB -0.918 31.726 32.500 0.239 0.000 0.714 257 K HN 0.222 nan 8.250 nan 0.000 0.440 258 F N 0.235 120.238 119.950 0.089 0.000 2.095 258 F HA -0.135 4.726 4.527 0.557 0.000 0.298 258 F C 1.627 177.505 175.800 0.130 0.000 1.104 258 F CA 1.340 59.218 58.000 -0.203 0.000 1.232 258 F CB -0.652 38.259 39.000 -0.149 0.000 0.987 258 F HN -0.001 nan 8.300 nan 0.000 0.475 259 F N 1.321 121.075 119.950 -0.326 0.000 2.095 259 F HA -0.175 4.690 4.527 0.563 0.000 0.298 259 F C 2.450 178.129 175.800 -0.202 0.000 1.104 259 F CA 1.767 59.562 58.000 -0.341 0.000 1.232 259 F CB -1.108 37.817 39.000 -0.124 0.000 0.987 259 F HN -0.016 nan 8.300 nan 0.000 0.475 260 K N -0.309 120.149 120.400 0.098 0.000 2.057 260 K HA -0.166 4.490 4.320 0.561 0.000 0.207 260 K C 1.720 178.327 176.600 0.012 0.000 1.049 260 K CA 1.629 57.947 56.287 0.053 0.000 0.931 260 K CB -0.272 32.271 32.500 0.073 0.000 0.714 260 K HN 0.136 nan 8.250 nan 0.000 0.440 261 D N 0.218 120.625 120.400 0.013 0.000 2.123 261 D HA -0.126 4.851 4.640 0.561 0.000 0.200 261 D C 1.583 177.856 176.300 -0.045 0.000 0.976 261 D CA 0.721 54.735 54.000 0.024 0.000 0.831 261 D CB -0.213 40.668 40.800 0.134 0.000 0.974 261 D HN 0.057 nan 8.370 nan 0.000 0.469 262 F N 1.232 121.007 119.950 -0.291 0.000 2.134 262 F HA -0.225 4.639 4.527 0.561 0.000 0.299 262 F C 2.519 178.215 175.800 -0.173 0.000 1.097 262 F CA 1.536 59.365 58.000 -0.286 0.000 1.264 262 F CB -0.273 38.365 39.000 -0.604 0.000 1.001 262 F HN -0.133 nan 8.300 nan 0.000 0.479 263 S N 0.003 115.660 115.700 -0.073 0.000 2.359 263 S HA -0.238 4.569 4.470 0.561 0.000 0.224 263 S C 2.126 176.673 174.600 -0.089 0.000 1.035 263 S CA 1.751 59.912 58.200 -0.065 0.000 1.018 263 S CB -0.376 62.800 63.200 -0.039 0.000 0.876 263 S HN 0.486 nan 8.310 nan 0.000 0.448 264 K N 0.651 121.002 120.400 -0.082 0.000 2.026 264 K HA 0.006 4.663 4.320 0.561 0.000 0.208 264 K C 2.449 178.991 176.600 -0.096 0.000 1.048 264 K CA 1.247 57.492 56.287 -0.070 0.000 0.929 264 K CB -0.410 32.066 32.500 -0.039 0.000 0.713 264 K HN 0.445 nan 8.250 nan 0.000 0.439 265 A N 0.708 123.445 122.820 -0.138 0.000 1.930 265 A HA -0.143 4.513 4.320 0.561 0.000 0.217 265 A C 1.953 179.442 177.584 -0.158 0.000 1.175 265 A CA 1.019 52.972 52.037 -0.140 0.000 0.627 265 A CB -0.539 18.370 19.000 -0.151 0.000 0.815 265 A HN 0.291 nan 8.150 nan 0.000 0.443 266 F N 0.633 120.283 119.950 -0.500 0.000 2.163 266 F HA -0.060 4.801 4.527 0.557 0.000 0.297 266 F C 2.204 177.899 175.800 -0.175 0.000 1.094 266 F CA 1.752 59.489 58.000 -0.438 0.000 1.290 266 F CB -0.278 38.282 39.000 -0.734 0.000 1.017 266 F HN 0.441 nan 8.300 nan 0.000 0.483 267 E N 0.368 120.512 120.200 -0.093 0.000 2.058 267 E HA -0.308 4.379 4.350 0.561 0.000 0.194 267 E C 2.361 178.871 176.600 -0.150 0.000 0.997 267 E CA 1.598 57.928 56.400 -0.117 0.000 0.801 267 E CB -0.273 29.383 29.700 -0.074 0.000 0.746 267 E HN 0.411 nan 8.360 nan 0.000 0.450 268 K N 0.325 120.651 120.400 -0.124 0.000 2.032 268 K HA -0.205 4.452 4.320 0.561 0.000 0.209 268 K C 2.341 178.862 176.600 -0.131 0.000 1.048 268 K CA 1.340 57.560 56.287 -0.112 0.000 0.927 268 K CB -0.246 32.211 32.500 -0.072 0.000 0.712 268 K HN 0.179 nan 8.250 nan 0.000 0.441 269 L N 1.160 122.316 121.223 -0.112 0.000 2.012 269 L HA -0.170 4.507 4.340 0.561 0.000 0.210 269 L C 1.902 178.700 176.870 -0.121 0.000 1.073 269 L CA 1.536 56.343 54.840 -0.055 0.000 0.748 269 L CB -0.426 41.637 42.059 0.006 0.000 0.891 269 L HN 0.188 nan 8.230 nan 0.000 0.431 270 L N -0.628 120.465 121.223 -0.217 0.000 2.376 270 L HA -0.076 4.600 4.340 0.561 0.000 0.219 270 L C 2.182 178.984 176.870 -0.113 0.000 1.133 270 L CA 1.368 56.107 54.840 -0.169 0.000 0.816 270 L CB -0.765 41.161 42.059 -0.222 0.000 0.933 270 L HN 0.409 nan 8.230 nan 0.000 0.449 271 E N -1.697 118.420 120.200 -0.138 0.000 2.489 271 E HA 0.030 4.717 4.350 0.561 0.000 0.204 271 E C -0.107 176.353 176.600 -0.232 0.000 1.006 271 E CA -0.325 56.026 56.400 -0.081 0.000 0.936 271 E CB 0.385 30.100 29.700 0.026 0.000 1.002 271 E HN 0.307 nan 8.360 nan 0.000 0.488 272 D N 0.786 120.924 120.400 -0.435 0.000 2.533 272 D HA 0.019 4.996 4.640 0.561 0.000 0.236 272 D C 1.217 176.860 176.300 -1.094 0.000 1.137 272 D CA 1.530 54.938 54.000 -0.986 0.000 0.867 272 D CB 1.051 40.992 40.800 -1.433 0.000 1.170 272 D HN 0.353 nan 8.370 nan 0.000 0.474 273 G N 2.088 110.332 108.800 -0.926 0.000 2.217 273 G HA2 -0.253 4.044 3.960 0.561 0.000 0.246 273 G HA3 -0.253 4.044 3.960 0.561 0.000 0.246 273 G C 0.428 175.221 174.900 -0.180 0.000 0.990 273 G CA -0.138 44.769 45.100 -0.321 0.000 0.627 273 G HN 0.521 nan 8.290 nan 0.000 0.522 274 I N 2.059 122.468 120.570 -0.269 0.000 2.359 274 I HA 0.405 4.911 4.170 0.561 0.000 0.294 274 I C 0.114 175.969 176.117 -0.437 0.000 0.987 274 I CA -0.567 60.503 61.300 -0.384 0.000 1.225 274 I CB 1.814 39.506 38.000 -0.513 0.000 1.366 274 I HN -0.036 nan 8.210 nan 0.000 0.466 275 T N 6.442 120.745 114.554 -0.418 0.000 2.733 275 T HA 0.417 5.104 4.350 0.561 0.000 0.294 275 T C -0.423 174.036 174.700 -0.402 0.000 0.956 275 T CA -0.173 61.755 62.100 -0.286 0.000 0.987 275 T CB 0.026 68.792 68.868 -0.170 0.000 0.920 275 T HN 0.111 nan 8.240 nan 0.000 0.470 276 F N 4.550 124.458 119.950 -0.070 0.000 2.391 276 F HA 0.378 5.240 4.527 0.559 0.000 0.359 276 F C -1.658 174.106 175.800 -0.060 0.000 1.122 276 F CA -2.560 55.394 58.000 -0.076 0.000 1.120 276 F CB 0.381 39.311 39.000 -0.117 0.000 1.142 276 F HN 0.356 nan 8.300 nan 0.000 0.483 277 P HA 0.013 nan 4.420 nan 0.000 0.267 277 P C 0.582 177.913 177.300 0.051 0.000 1.201 277 P CA -0.233 62.898 63.100 0.052 0.000 0.775 277 P CB 0.749 32.474 31.700 0.042 0.000 0.854 278 K N 1.632 122.047 120.400 0.025 0.000 2.209 278 K HA -0.131 4.526 4.320 0.561 0.000 0.204 278 K C 0.763 177.363 176.600 -0.000 0.000 1.048 278 K CA 1.474 57.767 56.287 0.009 0.000 0.940 278 K CB -0.343 32.159 32.500 0.002 0.000 0.729 278 K HN 0.629 nan 8.250 nan 0.000 0.451 279 D N -0.047 120.358 120.400 0.008 0.000 2.368 279 D HA 0.094 5.070 4.640 0.561 0.000 0.218 279 D C 0.297 176.601 176.300 0.008 0.000 1.112 279 D CA -0.279 53.724 54.000 0.004 0.000 0.834 279 D CB -0.145 40.661 40.800 0.010 0.000 0.953 279 D HN -0.046 nan 8.370 nan 0.000 0.505 280 A N 1.705 124.533 122.820 0.013 0.000 2.466 280 A HA 0.409 5.066 4.320 0.561 0.000 0.238 280 A C -1.865 175.685 177.584 -0.056 0.000 1.074 280 A CA -0.802 51.241 52.037 0.009 0.000 0.774 280 A CB -0.379 18.660 19.000 0.065 0.000 1.015 280 A HN 0.131 nan 8.150 nan 0.000 0.498 281 P HA 0.154 nan 4.420 nan 0.000 0.269 281 P C -0.060 177.069 177.300 -0.285 0.000 1.215 281 P CA -0.167 62.854 63.100 -0.131 0.000 0.780 281 P CB 0.277 31.916 31.700 -0.100 0.000 0.898 282 S N 2.374 117.924 115.700 -0.249 0.000 2.576 282 S HA 0.184 4.991 4.470 0.561 0.000 0.272 282 S C -2.044 172.249 174.600 -0.510 0.000 1.352 282 S CA -0.558 57.457 58.200 -0.307 0.000 1.021 282 S CB -0.927 62.157 63.200 -0.193 0.000 0.887 282 S HN 0.417 nan 8.310 nan 0.000 0.542 283 P HA 0.141 nan 4.420 nan 0.000 0.266 283 P C -0.817 176.262 177.300 -0.368 0.000 1.195 283 P CA 0.058 62.841 63.100 -0.529 0.000 0.768 283 P CB 0.174 31.654 31.700 -0.366 0.000 0.838 284 F N 2.150 121.992 119.950 -0.179 0.000 2.384 284 F HA 0.383 5.247 4.527 0.561 0.000 0.338 284 F C 0.871 176.433 175.800 -0.397 0.000 1.103 284 F CA -0.516 57.334 58.000 -0.249 0.000 1.157 284 F CB 0.181 39.003 39.000 -0.297 0.000 1.167 284 F HN 0.086 nan 8.300 nan 0.000 0.529 285 I N 4.337 124.829 120.570 -0.130 0.000 2.390 285 I HA 0.243 4.749 4.170 0.561 0.000 0.283 285 I C -0.883 175.159 176.117 -0.125 0.000 1.016 285 I CA -0.548 60.660 61.300 -0.152 0.000 1.151 285 I CB 0.605 38.566 38.000 -0.066 0.000 1.293 285 I HN 0.267 nan 8.210 nan 0.000 0.458 286 F N 5.163 125.162 119.950 0.082 0.000 2.399 286 F HA 0.315 5.178 4.527 0.559 0.000 0.342 286 F C 0.961 176.583 175.800 -0.296 0.000 1.106 286 F CA -0.556 57.312 58.000 -0.221 0.000 1.196 286 F CB 0.487 39.062 39.000 -0.708 0.000 1.163 286 F HN 0.262 nan 8.300 nan 0.000 0.547 287 K N 1.330 121.688 120.400 -0.070 0.000 2.270 287 K HA 0.249 4.905 4.320 0.561 0.000 0.276 287 K C 0.344 176.838 176.600 -0.177 0.000 1.023 287 K CA -0.463 55.781 56.287 -0.071 0.000 0.955 287 K CB 0.663 33.168 32.500 0.009 0.000 0.975 287 K HN 0.771 nan 8.250 nan 0.000 0.471 288 T N -0.674 113.878 114.554 -0.003 0.000 2.813 288 T HA 0.108 4.794 4.350 0.561 0.000 0.297 288 T C 1.656 176.443 174.700 0.144 0.000 1.036 288 T CA -0.606 61.583 62.100 0.149 0.000 1.044 288 T CB 0.455 69.415 68.868 0.154 0.000 0.993 288 T HN 0.470 nan 8.240 nan 0.000 0.535 289 L N 0.108 121.451 121.223 0.201 0.000 2.042 289 L HA -0.117 4.559 4.340 0.561 0.000 0.210 289 L C 3.070 179.992 176.870 0.087 0.000 1.076 289 L CA 2.064 56.981 54.840 0.127 0.000 0.749 289 L CB -0.705 41.420 42.059 0.110 0.000 0.893 289 L HN 0.905 nan 8.230 nan 0.000 0.432 290 E N 0.506 120.758 120.200 0.086 0.000 2.058 290 E HA -0.270 4.417 4.350 0.561 0.000 0.194 290 E C 1.987 178.622 176.600 0.058 0.000 0.997 290 E CA 1.578 58.018 56.400 0.068 0.000 0.801 290 E CB 0.047 29.789 29.700 0.070 0.000 0.746 290 E HN 0.497 nan 8.360 nan 0.000 0.450 291 E N -0.142 120.094 120.200 0.060 0.000 2.204 291 E HA -0.196 4.491 4.350 0.561 0.000 0.195 291 E C 1.959 178.585 176.600 0.043 0.000 0.990 291 E CA 0.953 57.382 56.400 0.048 0.000 0.821 291 E CB 0.042 29.769 29.700 0.045 0.000 0.750 291 E HN 0.383 nan 8.360 nan 0.000 0.477 292 Q N -0.803 119.025 119.800 0.047 0.000 2.425 292 Q HA 0.089 4.765 4.340 0.561 0.000 0.204 292 Q C 0.886 176.910 176.000 0.039 0.000 0.933 292 Q CA 0.378 56.206 55.803 0.042 0.000 0.939 292 Q CB 0.884 29.647 28.738 0.042 0.000 1.044 292 Q HN 0.352 nan 8.270 nan 0.000 0.513 293 G N 1.028 109.853 108.800 0.041 0.000 2.176 293 G HA2 -0.269 4.027 3.960 0.561 0.000 0.252 293 G HA3 -0.269 4.027 3.960 0.561 0.000 0.252 293 G C -0.071 174.851 174.900 0.037 0.000 1.024 293 G CA 0.170 45.292 45.100 0.037 0.000 0.755 293 G HN 0.216 nan 8.290 nan 0.000 0.507 294 L N 0.000 121.249 121.223 0.043 0.000 2.949 294 L HA 0.000 4.677 4.340 0.561 0.000 0.249 294 L CA 0.000 54.865 54.840 0.043 0.000 0.813 294 L CB 0.000 42.087 42.059 0.047 0.000 0.961 294 L HN 0.000 nan 8.230 nan 0.000 0.502