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 3ec7_1_A DATA FIRST_RESID 2 DATA SEQUENCE TLKAGIVGIG XIGSDHLRRL ANTVSGVEVV AVCDIVAGRA QAALDKYAIE DATA SEQUENCE AKDYNDYHDL INDKDVEVVI ITASNEAHAD VAVAALNANK YVFCEKPLAV DATA SEQUENCE TAADCQRVIE AEQKNGKRXV QIGFXRRYDK GYVQLKNIID SGEIGQPLXV DATA SEQUENCE HGRHYNASTV PEYKTPQAIY ETLIHEIDVX HWLLNEDYKT VKVYFPRQSS DATA SEQUENCE LVTTLRDPQL VVXETTSGIN IVVEVFVNCQ YGYDIHCDVT GEKGXAELPT DATA SEQUENCE VASAAVRKAA KYSTDILVDW KQRFIDAYDI EFQDFFDRLN AGLPPAGPTS DATA SEQUENCE WDGYLAAVTA DACVKSQETG NTEIVELPSK PDFYK 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 2 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.701 174.700 0.001 0.000 1.109 2 T CA 0.000 62.088 62.100 -0.019 0.000 1.349 2 T CB 0.000 68.845 68.868 -0.039 0.000 0.612 3 L N 2.174 123.405 121.223 0.013 0.000 2.331 3 L HA 0.666 5.006 4.340 0.001 0.000 0.275 3 L C -0.100 176.795 176.870 0.041 0.000 1.022 3 L CA -0.916 53.967 54.840 0.073 0.000 0.812 3 L CB 1.441 43.622 42.059 0.202 0.000 1.257 3 L HN 0.424 nan 8.230 nan 0.000 0.435 4 K N 1.806 122.252 120.400 0.078 0.000 2.185 4 K HA 0.705 5.025 4.320 0.001 0.000 0.269 4 K C -0.772 175.898 176.600 0.116 0.000 0.987 4 K CA -0.180 56.143 56.287 0.060 0.000 0.865 4 K CB 1.842 34.374 32.500 0.053 0.000 1.090 4 K HN 0.592 nan 8.250 nan 0.000 0.450 5 A N 1.923 124.791 122.820 0.081 0.000 2.331 5 A HA 0.722 5.043 4.320 0.001 0.000 0.320 5 A C -0.170 177.467 177.584 0.089 0.000 1.138 5 A CA -0.680 51.433 52.037 0.126 0.000 0.790 5 A CB 1.206 20.278 19.000 0.120 0.000 1.206 5 A HN 0.720 nan 8.150 nan 0.000 0.470 6 G N 1.214 110.081 108.800 0.111 0.000 2.356 6 G HA2 0.566 4.526 3.960 0.001 0.000 0.322 6 G HA3 0.566 4.526 3.960 0.001 0.000 0.322 6 G C -0.560 174.396 174.900 0.093 0.000 1.125 6 G CA -0.471 44.690 45.100 0.100 0.000 0.885 6 G HN 0.676 nan 8.290 nan 0.000 0.467 7 I N 2.151 122.768 120.570 0.079 0.000 2.339 7 I HA 0.208 4.379 4.170 0.001 0.000 0.290 7 I C -0.356 175.807 176.117 0.077 0.000 0.994 7 I CA -0.893 60.448 61.300 0.069 0.000 1.191 7 I CB 2.047 40.071 38.000 0.040 0.000 1.343 7 I HN 0.012 nan 8.210 nan 0.000 0.458 8 V N 5.439 125.392 119.914 0.064 0.000 2.348 8 V HA 0.649 4.770 4.120 0.001 0.000 0.270 8 V C 0.613 176.733 176.094 0.045 0.000 1.037 8 V CA -0.322 62.011 62.300 0.055 0.000 0.872 8 V CB 0.667 32.492 31.823 0.003 0.000 1.002 8 V HN 1.085 nan 8.190 nan 0.000 0.464 9 G N 5.887 114.722 108.800 0.059 0.000 2.721 9 G HA2 -0.115 3.845 3.960 0.001 0.000 0.462 9 G HA3 -0.115 3.845 3.960 0.001 0.000 0.462 9 G C -0.641 174.287 174.900 0.047 0.000 1.062 9 G CA -0.911 44.221 45.100 0.053 0.000 1.233 9 G HN 0.507 nan 8.290 nan 0.000 0.545 10 I N 2.326 122.925 120.570 0.047 0.000 2.261 10 I HA 0.382 4.552 4.170 0.001 0.000 0.285 10 I C 1.279 177.416 176.117 0.033 0.000 1.113 10 I CA 0.121 61.445 61.300 0.039 0.000 1.377 10 I CB -0.274 37.755 38.000 0.048 0.000 1.530 10 I HN 0.476 nan 8.210 nan 0.000 0.607 14 G N 0.214 108.932 108.800 -0.138 0.000 2.418 14 G HA2 -0.257 3.704 3.960 0.001 0.000 0.217 14 G HA3 -0.257 3.704 3.960 0.001 0.000 0.217 14 G C 1.571 176.433 174.900 -0.064 0.000 1.158 14 G CA 1.340 46.403 45.100 -0.063 0.000 0.771 14 G HN 0.444 nan 8.290 nan 0.000 0.545 15 S N 0.590 116.266 115.700 -0.039 0.000 2.353 15 S HA -0.182 4.288 4.470 0.001 0.000 0.222 15 S C 2.082 176.629 174.600 -0.088 0.000 1.035 15 S CA 2.083 60.293 58.200 0.017 0.000 1.025 15 S CB -0.508 62.754 63.200 0.103 0.000 0.902 15 S HN 0.331 nan 8.310 nan 0.000 0.440 16 D N 0.439 120.754 120.400 -0.142 0.000 2.106 16 D HA -0.115 4.525 4.640 0.001 0.000 0.191 16 D C 1.931 178.130 176.300 -0.167 0.000 0.997 16 D CA 1.556 55.436 54.000 -0.200 0.000 0.834 16 D CB -0.619 40.006 40.800 -0.292 0.000 0.956 16 D HN 0.551 nan 8.370 nan 0.000 0.448 17 H N -0.322 118.637 119.070 -0.185 0.000 2.428 17 H HA 0.005 4.562 4.556 0.002 0.000 0.296 17 H C 2.077 177.219 175.328 -0.310 0.000 1.062 17 H CA 0.252 56.163 56.048 -0.229 0.000 1.350 17 H CB -0.621 29.053 29.762 -0.146 0.000 1.403 17 H HN 0.104 nan 8.280 nan 0.000 0.533 18 L N 1.211 122.354 121.223 -0.135 0.000 1.971 18 L HA -0.188 4.152 4.340 0.001 0.000 0.215 18 L C 2.621 179.305 176.870 -0.310 0.000 1.072 18 L CA 1.865 56.591 54.840 -0.191 0.000 0.758 18 L CB -0.553 41.430 42.059 -0.127 0.000 0.889 18 L HN 0.055 nan 8.230 nan 0.000 0.433 19 R N -0.513 119.691 120.500 -0.493 0.000 2.094 19 R HA -0.208 4.133 4.340 0.001 0.000 0.239 19 R C 2.401 178.502 176.300 -0.333 0.000 1.137 19 R CA 2.199 57.934 56.100 -0.608 0.000 0.943 19 R CB -0.240 29.497 30.300 -0.937 0.000 0.850 19 R HN 0.465 nan 8.270 nan 0.000 0.433 20 R N 0.278 120.631 120.500 -0.245 0.000 2.083 20 R HA -0.133 4.208 4.340 0.001 0.000 0.237 20 R C 2.544 178.693 176.300 -0.251 0.000 1.137 20 R CA 1.583 57.574 56.100 -0.181 0.000 0.951 20 R CB -0.619 29.616 30.300 -0.108 0.000 0.851 20 R HN 0.281 nan 8.270 nan 0.000 0.434 21 L N 0.602 121.614 121.223 -0.352 0.000 2.046 21 L HA -0.154 4.186 4.340 0.001 0.000 0.208 21 L C 2.755 179.438 176.870 -0.312 0.000 1.077 21 L CA 1.284 55.870 54.840 -0.423 0.000 0.747 21 L CB -0.566 41.185 42.059 -0.514 0.000 0.896 21 L HN 0.283 nan 8.230 nan 0.000 0.432 22 A N -0.217 122.453 122.820 -0.250 0.000 1.929 22 A HA -0.131 4.190 4.320 0.001 0.000 0.216 22 A C 1.926 179.417 177.584 -0.155 0.000 1.176 22 A CA 1.684 53.608 52.037 -0.187 0.000 0.628 22 A CB -0.237 18.669 19.000 -0.157 0.000 0.816 22 A HN 0.435 nan 8.150 nan 0.000 0.444 23 N N -2.134 116.473 118.700 -0.155 0.000 2.397 23 N HA 0.045 4.785 4.740 0.001 0.000 0.190 23 N C 1.099 176.553 175.510 -0.093 0.000 1.099 23 N CA 1.387 54.372 53.050 -0.109 0.000 0.876 23 N CB 0.298 38.725 38.487 -0.099 0.000 1.143 23 N HN 0.358 nan 8.380 nan 0.000 0.468 24 T N -0.102 114.388 114.554 -0.107 0.000 2.978 24 T HA 0.255 4.606 4.350 0.001 0.000 0.248 24 T C 0.580 175.237 174.700 -0.070 0.000 1.018 24 T CA 0.108 62.165 62.100 -0.071 0.000 1.026 24 T CB 1.036 69.875 68.868 -0.049 0.000 1.032 24 T HN -0.193 nan 8.240 nan 0.000 0.485 25 V N 3.621 123.463 119.914 -0.120 0.000 2.398 25 V HA 0.496 4.617 4.120 0.001 0.000 0.286 25 V C 0.125 176.132 176.094 -0.145 0.000 1.026 25 V CA -1.036 61.197 62.300 -0.112 0.000 0.868 25 V CB 1.362 33.092 31.823 -0.155 0.000 0.982 25 V HN 0.443 nan 8.190 nan 0.000 0.443 26 S N 2.757 118.406 115.700 -0.084 0.000 2.616 26 S HA 0.715 5.185 4.470 0.001 0.000 0.277 26 S C 1.008 175.551 174.600 -0.095 0.000 1.234 26 S CA 0.149 58.297 58.200 -0.088 0.000 1.028 26 S CB 1.471 64.646 63.200 -0.042 0.000 0.988 26 S HN 2.005 nan 8.310 nan 0.000 0.522 27 G N -0.545 108.189 108.800 -0.110 0.000 2.157 27 G HA2 -0.167 3.793 3.960 0.001 0.000 0.239 27 G HA3 -0.167 3.793 3.960 0.001 0.000 0.239 27 G C -0.156 174.619 174.900 -0.209 0.000 0.982 27 G CA 0.025 45.072 45.100 -0.088 0.000 0.650 27 G HN 1.573 nan 8.290 nan 0.000 0.527 28 V N -0.002 119.687 119.914 -0.375 0.000 2.789 28 V HA 0.817 4.937 4.120 0.001 0.000 0.311 28 V C -0.715 175.174 176.094 -0.341 0.000 1.073 28 V CA -0.220 61.749 62.300 -0.551 0.000 0.921 28 V CB 1.934 32.942 31.823 -1.358 0.000 1.009 28 V HN 0.460 nan 8.190 nan 0.000 0.426 29 E N 4.294 124.351 120.200 -0.239 0.000 2.222 29 E HA 0.615 4.966 4.350 0.001 0.000 0.267 29 E C -1.670 174.852 176.600 -0.130 0.000 0.884 29 E CA -0.704 55.601 56.400 -0.159 0.000 0.764 29 E CB 2.304 31.949 29.700 -0.091 0.000 1.169 29 E HN 0.571 nan 8.360 nan 0.000 0.413 30 V N 5.437 125.280 119.914 -0.118 0.000 2.408 30 V HA 0.076 4.196 4.120 0.001 0.000 0.267 30 V C 0.952 177.033 176.094 -0.021 0.000 1.047 30 V CA -0.100 62.158 62.300 -0.070 0.000 0.937 30 V CB 0.918 32.691 31.823 -0.084 0.000 0.999 30 V HN 0.685 nan 8.190 nan 0.000 0.472 31 V N 2.000 121.925 119.914 0.017 0.000 3.528 31 V HA 0.844 4.964 4.120 0.001 0.000 0.294 31 V C 0.411 176.556 176.094 0.085 0.000 1.404 31 V CA 0.544 62.870 62.300 0.042 0.000 1.065 31 V CB 0.172 32.026 31.823 0.052 0.000 0.904 31 V HN 0.934 nan 8.190 nan 0.000 0.435 32 A N -0.691 122.188 122.820 0.098 0.000 2.594 32 A HA 0.824 5.144 4.320 0.001 0.000 0.296 32 A C -1.344 176.327 177.584 0.145 0.000 1.056 32 A CA -0.269 51.870 52.037 0.170 0.000 0.693 32 A CB 1.992 21.155 19.000 0.273 0.000 1.278 32 A HN 0.621 nan 8.150 nan 0.000 0.408 33 V N -0.333 119.687 119.914 0.178 0.000 3.147 33 V HA 0.755 4.876 4.120 0.001 0.000 0.306 33 V C -1.023 175.177 176.094 0.177 0.000 1.209 33 V CA -0.263 62.117 62.300 0.135 0.000 1.023 33 V CB 2.132 34.001 31.823 0.078 0.000 1.059 33 V HN 1.782 nan 8.190 nan 0.000 0.435 34 C N 2.701 122.087 119.300 0.143 0.000 2.871 34 C HA 0.725 5.186 4.460 0.001 0.000 0.378 34 C C -1.983 173.075 174.990 0.114 0.000 1.052 34 C CA -0.312 58.800 59.018 0.155 0.000 1.250 34 C CB 0.702 28.556 27.740 0.189 0.000 1.689 34 C HN 1.050 nan 8.230 nan 0.000 0.506 35 D N 3.214 123.676 120.400 0.103 0.000 2.661 35 D HA 0.324 4.965 4.640 0.001 0.000 0.228 35 D C 0.224 176.576 176.300 0.086 0.000 1.183 35 D CA -0.470 53.582 54.000 0.086 0.000 0.844 35 D CB 2.095 42.933 40.800 0.064 0.000 1.555 35 D HN 0.485 nan 8.370 nan 0.000 0.453 36 I N 1.863 122.483 120.570 0.082 0.000 2.617 36 I HA -0.021 4.150 4.170 0.001 0.000 0.256 36 I C 0.355 176.506 176.117 0.056 0.000 1.167 36 I CA 0.801 62.148 61.300 0.077 0.000 1.469 36 I CB 0.347 38.397 38.000 0.083 0.000 1.098 36 I HN 0.208 nan 8.210 nan 0.000 0.436 37 V N 2.908 122.850 119.914 0.047 0.000 2.455 37 V HA 0.367 4.487 4.120 0.001 0.000 0.273 37 V C 0.769 176.882 176.094 0.032 0.000 1.045 37 V CA -0.701 61.620 62.300 0.035 0.000 0.976 37 V CB 0.158 31.998 31.823 0.030 0.000 0.993 37 V HN 0.331 nan 8.190 nan 0.000 0.475 38 A N 4.716 127.552 122.820 0.027 0.000 2.573 38 A HA 0.417 4.737 4.320 0.001 0.000 0.250 38 A C 1.670 179.263 177.584 0.016 0.000 1.049 38 A CA 0.766 52.816 52.037 0.021 0.000 0.767 38 A CB -0.813 18.197 19.000 0.017 0.000 0.965 38 A HN 2.172 nan 8.150 nan 0.000 0.514 39 G N 2.186 110.995 108.800 0.015 0.000 2.212 39 G HA2 -0.381 3.579 3.960 0.001 0.000 0.266 39 G HA3 -0.381 3.579 3.960 0.001 0.000 0.266 39 G C 1.261 176.168 174.900 0.012 0.000 0.978 39 G CA 1.069 46.174 45.100 0.009 0.000 0.632 39 G HN 1.006 nan 8.290 nan 0.000 0.537 40 R N 0.783 121.295 120.500 0.019 0.000 2.073 40 R HA 0.189 4.529 4.340 0.001 0.000 0.234 40 R C 3.055 179.372 176.300 0.027 0.000 1.134 40 R CA 2.295 58.408 56.100 0.021 0.000 0.952 40 R CB -0.529 29.787 30.300 0.027 0.000 0.850 40 R HN 0.743 nan 8.270 nan 0.000 0.433 41 A N 0.642 123.483 122.820 0.035 0.000 1.851 41 A HA -0.285 4.035 4.320 0.001 0.000 0.216 41 A C 2.107 179.711 177.584 0.033 0.000 1.195 41 A CA 1.845 53.907 52.037 0.042 0.000 0.622 41 A CB -0.838 18.192 19.000 0.049 0.000 0.831 41 A HN 0.470 nan 8.150 nan 0.000 0.444 42 Q N -0.349 119.463 119.800 0.019 0.000 2.124 42 Q HA -0.032 4.308 4.340 0.001 0.000 0.202 42 Q C 2.027 178.030 176.000 0.005 0.000 0.977 42 Q CA 2.077 57.885 55.803 0.009 0.000 0.850 42 Q CB -0.659 28.077 28.738 -0.003 0.000 0.901 42 Q HN 0.582 nan 8.270 nan 0.000 0.429 43 A N 0.328 123.148 122.820 0.001 0.000 1.892 43 A HA -0.195 4.126 4.320 0.001 0.000 0.218 43 A C 2.292 179.865 177.584 -0.019 0.000 1.188 43 A CA 2.284 54.312 52.037 -0.015 0.000 0.631 43 A CB -1.287 17.703 19.000 -0.016 0.000 0.822 43 A HN 0.548 nan 8.150 nan 0.000 0.447 44 A N -0.561 122.272 122.820 0.021 0.000 1.929 44 A HA 0.065 4.385 4.320 0.001 0.000 0.216 44 A C 2.159 179.824 177.584 0.135 0.000 1.176 44 A CA 1.264 53.348 52.037 0.078 0.000 0.628 44 A CB -0.569 18.520 19.000 0.149 0.000 0.816 44 A HN 0.473 nan 8.150 nan 0.000 0.444 45 L N -0.193 121.084 121.223 0.089 0.000 1.997 45 L HA -0.280 4.060 4.340 0.001 0.000 0.216 45 L C 2.274 179.174 176.870 0.050 0.000 1.074 45 L CA 1.892 56.778 54.840 0.076 0.000 0.763 45 L CB -0.883 41.198 42.059 0.036 0.000 0.890 45 L HN 0.352 nan 8.230 nan 0.000 0.434 46 D N -0.074 120.328 120.400 0.004 0.000 2.092 46 D HA -0.212 4.428 4.640 0.001 0.000 0.193 46 D C 2.073 178.331 176.300 -0.071 0.000 0.994 46 D CA 1.141 55.125 54.000 -0.027 0.000 0.828 46 D CB -0.254 40.525 40.800 -0.037 0.000 0.963 46 D HN 0.202 nan 8.370 nan 0.000 0.450 47 K N -0.315 119.998 120.400 -0.145 0.000 2.107 47 K HA -0.213 4.107 4.320 0.001 0.000 0.211 47 K C 1.379 177.742 176.600 -0.395 0.000 1.049 47 K CA 1.379 57.461 56.287 -0.341 0.000 0.927 47 K CB -0.088 32.075 32.500 -0.561 0.000 0.714 47 K HN 0.245 nan 8.250 nan 0.000 0.452 48 Y N -1.230 119.055 120.300 -0.026 0.000 2.467 48 Y HA 0.346 4.898 4.550 0.002 0.000 0.250 48 Y C 0.475 176.358 175.900 -0.028 0.000 1.155 48 Y CA 0.130 58.213 58.100 -0.029 0.000 1.249 48 Y CB 0.719 39.158 38.460 -0.034 0.000 1.146 48 Y HN 0.152 nan 8.280 nan 0.000 0.524 49 A N 1.306 124.174 122.820 0.080 0.000 2.734 49 A HA -0.247 4.073 4.320 0.001 0.000 0.296 49 A C 0.006 177.617 177.584 0.045 0.000 1.474 49 A CA 0.937 52.999 52.037 0.042 0.000 0.735 49 A CB -2.449 16.567 19.000 0.026 0.000 1.062 49 A HN 0.566 nan 8.150 nan 0.000 0.463 50 I N -1.318 119.282 120.570 0.051 0.000 2.509 50 I HA 0.670 4.840 4.170 0.001 0.000 0.293 50 I C -0.070 176.055 176.117 0.014 0.000 1.020 50 I CA -0.685 60.631 61.300 0.026 0.000 1.088 50 I CB 1.587 39.600 38.000 0.022 0.000 1.267 50 I HN 0.356 nan 8.210 nan 0.000 0.430 51 E N 6.963 127.164 120.200 0.001 0.000 2.200 51 E HA 0.680 5.030 4.350 0.001 0.000 0.283 51 E C -0.788 175.810 176.600 -0.004 0.000 1.015 51 E CA -0.804 55.594 56.400 -0.003 0.000 0.819 51 E CB 1.716 31.412 29.700 -0.007 0.000 1.081 51 E HN 0.747 nan 8.360 nan 0.000 0.397 52 A N 3.246 126.064 122.820 -0.003 0.000 2.604 52 A HA 0.378 4.698 4.320 0.001 0.000 0.295 52 A C -1.012 176.563 177.584 -0.015 0.000 1.067 52 A CA -1.026 51.014 52.037 0.005 0.000 0.683 52 A CB 1.104 20.114 19.000 0.018 0.000 1.281 52 A HN 0.502 nan 8.150 nan 0.000 0.407 53 K N 1.050 121.442 120.400 -0.013 0.000 2.412 53 K HA 0.288 4.609 4.320 0.001 0.000 0.281 53 K C -0.942 175.574 176.600 -0.140 0.000 1.027 53 K CA 0.212 56.427 56.287 -0.119 0.000 0.989 53 K CB 0.516 32.955 32.500 -0.101 0.000 0.935 53 K HN 0.624 nan 8.250 nan 0.000 0.475 54 D N 2.647 122.898 120.400 -0.248 0.000 2.344 54 D HA 0.198 4.839 4.640 0.001 0.000 0.239 54 D C -1.451 174.701 176.300 -0.247 0.000 1.064 54 D CA -0.408 53.510 54.000 -0.138 0.000 0.829 54 D CB 0.469 41.228 40.800 -0.069 0.000 1.129 54 D HN 0.265 nan 8.370 nan 0.000 0.506 55 Y N 2.534 122.857 120.300 0.038 0.000 2.468 55 Y HA 0.345 4.895 4.550 0.000 0.000 0.342 55 Y C 1.323 177.250 175.900 0.045 0.000 1.021 55 Y CA -0.885 57.239 58.100 0.040 0.000 1.079 55 Y CB 1.772 40.261 38.460 0.048 0.000 1.226 55 Y HN 0.335 nan 8.280 nan 0.000 0.460 56 N N 0.131 118.952 118.700 0.202 0.000 2.368 56 N HA -0.083 4.658 4.740 0.001 0.000 0.176 56 N C -0.451 175.135 175.510 0.127 0.000 1.021 56 N CA 0.868 53.998 53.050 0.133 0.000 0.888 56 N CB 0.254 38.792 38.487 0.086 0.000 0.995 56 N HN 0.617 nan 8.380 nan 0.000 0.437 57 D N -0.046 120.423 120.400 0.115 0.000 2.233 57 D HA 0.029 4.669 4.640 0.001 0.000 0.240 57 D C 0.877 177.165 176.300 -0.020 0.000 1.074 57 D CA -0.619 53.392 54.000 0.019 0.000 0.838 57 D CB 1.145 41.945 40.800 0.001 0.000 1.124 57 D HN 0.153 nan 8.370 nan 0.000 0.475 58 Y N 2.798 123.084 120.300 -0.023 0.000 2.256 58 Y HA -0.190 4.360 4.550 0.000 0.000 0.288 58 Y C 1.962 177.765 175.900 -0.161 0.000 1.155 58 Y CA 1.128 59.166 58.100 -0.105 0.000 1.203 58 Y CB -0.677 37.698 38.460 -0.141 0.000 0.980 58 Y HN 0.481 nan 8.280 nan 0.000 0.530 59 H N 0.948 119.769 119.070 -0.414 0.000 2.353 59 H HA -0.172 4.385 4.556 0.001 0.000 0.298 59 H C 1.313 176.535 175.328 -0.177 0.000 1.103 59 H CA 1.855 57.753 56.048 -0.250 0.000 1.293 59 H CB -0.248 29.326 29.762 -0.313 0.000 1.372 59 H HN 0.556 nan 8.280 nan 0.000 0.501 60 D N 0.561 120.900 120.400 -0.102 0.000 2.183 60 D HA -0.086 4.554 4.640 0.001 0.000 0.203 60 D C 2.442 178.329 176.300 -0.689 0.000 0.969 60 D CA 0.227 54.070 54.000 -0.262 0.000 0.842 60 D CB -0.323 40.410 40.800 -0.111 0.000 0.957 60 D HN 0.267 nan 8.370 nan 0.000 0.484 61 L N 0.606 121.440 121.223 -0.647 0.000 2.046 61 L HA -0.118 4.222 4.340 0.001 0.000 0.208 61 L C 2.254 178.976 176.870 -0.246 0.000 1.077 61 L CA 1.103 55.597 54.840 -0.577 0.000 0.747 61 L CB -0.117 41.853 42.059 -0.148 0.000 0.896 61 L HN -0.098 nan 8.230 nan 0.000 0.432 62 I N 0.074 120.578 120.570 -0.110 0.000 2.252 62 I HA -0.255 3.915 4.170 0.001 0.000 0.245 62 I C 1.809 177.909 176.117 -0.028 0.000 1.102 62 I CA 0.981 62.272 61.300 -0.016 0.000 1.385 62 I CB -0.392 37.639 38.000 0.051 0.000 1.064 62 I HN 0.351 nan 8.210 nan 0.000 0.414 63 N N 0.421 119.086 118.700 -0.058 0.000 2.459 63 N HA -0.104 4.636 4.740 0.001 0.000 0.181 63 N C 0.470 175.953 175.510 -0.045 0.000 1.046 63 N CA 0.516 53.544 53.050 -0.036 0.000 0.904 63 N CB -0.559 37.910 38.487 -0.029 0.000 0.964 63 N HN 0.276 nan 8.380 nan 0.000 0.444 64 D N 1.093 121.429 120.400 -0.107 0.000 2.531 64 D HA -0.048 4.592 4.640 0.001 0.000 0.239 64 D C 0.661 176.971 176.300 0.018 0.000 1.144 64 D CA 0.219 54.194 54.000 -0.042 0.000 0.869 64 D CB 0.839 41.596 40.800 -0.073 0.000 1.160 64 D HN -0.138 nan 8.370 nan 0.000 0.484 65 K N 2.100 122.525 120.400 0.042 0.000 2.283 65 K HA -0.040 4.280 4.320 0.001 0.000 0.202 65 K C 1.113 177.746 176.600 0.055 0.000 1.048 65 K CA 0.778 57.093 56.287 0.046 0.000 0.948 65 K CB 0.234 32.761 32.500 0.044 0.000 0.742 65 K HN 0.416 nan 8.250 nan 0.000 0.458 66 D N -0.121 120.318 120.400 0.066 0.000 2.347 66 D HA -0.032 4.608 4.640 0.001 0.000 0.213 66 D C -0.331 176.014 176.300 0.075 0.000 0.985 66 D CA 0.424 54.465 54.000 0.068 0.000 0.879 66 D CB 0.358 41.202 40.800 0.073 0.000 0.919 66 D HN -0.110 nan 8.370 nan 0.000 0.526 67 V N 1.741 121.700 119.914 0.075 0.000 2.408 67 V HA 0.054 4.175 4.120 0.001 0.000 0.267 67 V C 1.067 177.224 176.094 0.105 0.000 1.047 67 V CA 0.120 62.473 62.300 0.088 0.000 0.937 67 V CB 1.378 33.243 31.823 0.070 0.000 0.999 67 V HN -0.040 nan 8.190 nan 0.000 0.472 68 E N 3.098 123.378 120.200 0.134 0.000 2.340 68 E HA 0.168 4.518 4.350 0.001 0.000 0.198 68 E C -0.218 176.523 176.600 0.235 0.000 0.961 68 E CA 0.302 56.803 56.400 0.169 0.000 0.905 68 E CB 1.070 30.866 29.700 0.161 0.000 0.884 68 E HN 0.532 nan 8.360 nan 0.000 0.491 69 V N 1.622 121.686 119.914 0.250 0.000 2.638 69 V HA 0.281 4.401 4.120 0.001 0.000 0.306 69 V C -0.593 175.658 176.094 0.260 0.000 1.052 69 V CA -0.923 61.570 62.300 0.322 0.000 0.885 69 V CB 2.189 34.278 31.823 0.444 0.000 0.999 69 V HN -0.174 nan 8.190 nan 0.000 0.424 70 V N 5.948 126.003 119.914 0.236 0.000 2.370 70 V HA 0.495 4.616 4.120 0.001 0.000 0.283 70 V C -0.392 175.810 176.094 0.181 0.000 1.023 70 V CA -0.401 61.998 62.300 0.166 0.000 0.857 70 V CB 1.539 33.427 31.823 0.109 0.000 0.985 70 V HN 0.677 nan 8.190 nan 0.000 0.443 71 I N 6.224 126.893 120.570 0.165 0.000 2.321 71 I HA 0.405 4.575 4.170 0.001 0.000 0.291 71 I C -0.029 176.158 176.117 0.116 0.000 0.998 71 I CA 0.154 61.564 61.300 0.184 0.000 1.227 71 I CB 1.298 39.392 38.000 0.156 0.000 1.368 71 I HN 0.424 nan 8.210 nan 0.000 0.466 72 I N 6.279 126.899 120.570 0.084 0.000 2.330 72 I HA 0.240 4.410 4.170 0.001 0.000 0.286 72 I C 0.296 176.402 176.117 -0.018 0.000 1.025 72 I CA -0.115 61.163 61.300 -0.035 0.000 1.197 72 I CB 0.723 38.607 38.000 -0.193 0.000 1.358 72 I HN 0.645 nan 8.210 nan 0.000 0.467 73 T N 1.503 116.084 114.554 0.046 0.000 3.296 73 T HA 0.530 4.880 4.350 0.001 0.000 0.285 73 T C 0.399 175.155 174.700 0.094 0.000 1.014 73 T CA -0.506 61.647 62.100 0.089 0.000 0.920 73 T CB 0.360 69.288 68.868 0.100 0.000 1.143 73 T HN 0.478 nan 8.240 nan 0.000 0.522 74 A N 1.329 124.212 122.820 0.105 0.000 2.259 74 A HA 0.718 5.039 4.320 0.001 0.000 0.278 74 A C 0.663 178.336 177.584 0.148 0.000 1.107 74 A CA -0.588 51.513 52.037 0.107 0.000 0.828 74 A CB 0.111 19.146 19.000 0.058 0.000 1.111 74 A HN 0.430 nan 8.150 nan 0.000 0.498 75 S N 0.245 115.971 115.700 0.044 0.000 2.558 75 S HA -0.058 4.413 4.470 0.001 0.000 0.291 75 S C 1.311 175.780 174.600 -0.219 0.000 1.306 75 S CA 0.393 58.566 58.200 -0.046 0.000 1.056 75 S CB -0.100 63.073 63.200 -0.045 0.000 0.836 75 S HN 0.740 nan 8.310 nan 0.000 0.504 76 N N 2.270 120.722 118.700 -0.414 0.000 2.069 76 N HA -0.246 4.495 4.740 0.001 0.000 0.196 76 N C 1.377 176.578 175.510 -0.514 0.000 1.024 76 N CA 1.659 54.235 53.050 -0.790 0.000 0.869 76 N CB -0.209 37.992 38.487 -0.477 0.000 1.035 76 N HN 0.614 nan 8.380 nan 0.000 0.434 77 E N 0.113 120.153 120.200 -0.267 0.000 2.273 77 E HA -0.122 4.228 4.350 0.001 0.000 0.198 77 E C 1.561 178.098 176.600 -0.106 0.000 1.002 77 E CA 1.053 57.359 56.400 -0.157 0.000 0.828 77 E CB -0.038 29.603 29.700 -0.099 0.000 0.747 77 E HN 0.457 nan 8.360 nan 0.000 0.491 78 A N -0.851 121.909 122.820 -0.099 0.000 2.220 78 A HA 0.035 4.356 4.320 0.001 0.000 0.211 78 A C 1.342 178.906 177.584 -0.033 0.000 1.176 78 A CA 0.168 52.168 52.037 -0.062 0.000 0.834 78 A CB -0.351 18.609 19.000 -0.067 0.000 0.868 78 A HN 0.295 nan 8.150 nan 0.000 0.488 79 H N -0.172 118.821 119.070 -0.130 0.000 2.289 79 H HA -0.189 4.367 4.556 0.000 0.000 0.296 79 H C 2.585 177.842 175.328 -0.120 0.000 1.091 79 H CA 1.104 57.076 56.048 -0.128 0.000 1.274 79 H CB 0.103 29.804 29.762 -0.103 0.000 1.364 79 H HN 0.564 nan 8.280 nan 0.000 0.490 80 A N 1.179 124.033 122.820 0.057 0.000 1.858 80 A HA -0.203 4.117 4.320 0.001 0.000 0.216 80 A C 1.947 179.531 177.584 0.000 0.000 1.190 80 A CA 1.970 54.020 52.037 0.022 0.000 0.617 80 A CB -0.397 18.616 19.000 0.022 0.000 0.827 80 A HN 0.327 nan 8.150 nan 0.000 0.443 81 D N -0.249 120.145 120.400 -0.010 0.000 2.092 81 D HA -0.128 4.513 4.640 0.001 0.000 0.193 81 D C 2.114 178.374 176.300 -0.066 0.000 0.994 81 D CA 1.602 55.615 54.000 0.022 0.000 0.828 81 D CB -0.617 40.238 40.800 0.092 0.000 0.963 81 D HN 0.179 nan 8.370 nan 0.000 0.450 82 V N 1.349 121.064 119.914 -0.332 0.000 2.255 82 V HA -0.276 3.844 4.120 0.001 0.000 0.247 82 V C 2.516 178.518 176.094 -0.153 0.000 1.051 82 V CA 2.040 64.058 62.300 -0.469 0.000 1.018 82 V CB -0.933 30.545 31.823 -0.575 0.000 0.641 82 V HN 0.216 nan 8.190 nan 0.000 0.445 83 A N -0.350 122.409 122.820 -0.101 0.000 1.883 83 A HA -0.187 4.133 4.320 0.001 0.000 0.217 83 A C 2.405 179.990 177.584 0.002 0.000 1.186 83 A CA 2.250 54.263 52.037 -0.040 0.000 0.624 83 A CB -0.835 18.145 19.000 -0.034 0.000 0.822 83 A HN 0.327 nan 8.150 nan 0.000 0.444 84 V N -0.170 119.754 119.914 0.017 0.000 2.332 84 V HA -0.282 3.838 4.120 0.001 0.000 0.248 84 V C 3.058 179.187 176.094 0.059 0.000 1.055 84 V CA 2.094 64.418 62.300 0.041 0.000 1.038 84 V CB -1.212 30.643 31.823 0.053 0.000 0.651 84 V HN 0.639 nan 8.190 nan 0.000 0.450 85 A N -0.301 122.572 122.820 0.087 0.000 1.933 85 A HA -0.075 4.245 4.320 0.001 0.000 0.218 85 A C 2.399 180.036 177.584 0.089 0.000 1.175 85 A CA 1.994 54.108 52.037 0.130 0.000 0.628 85 A CB -0.680 18.456 19.000 0.227 0.000 0.814 85 A HN 0.572 nan 8.150 nan 0.000 0.444 86 A N -0.165 122.691 122.820 0.059 0.000 1.898 86 A HA 0.009 4.330 4.320 0.001 0.000 0.216 86 A C 2.156 179.758 177.584 0.030 0.000 1.181 86 A CA 1.418 53.484 52.037 0.048 0.000 0.620 86 A CB -0.589 18.437 19.000 0.043 0.000 0.819 86 A HN 0.462 nan 8.150 nan 0.000 0.442 87 L N -0.419 120.816 121.223 0.020 0.000 2.017 87 L HA -0.217 4.123 4.340 0.001 0.000 0.208 87 L C 2.311 179.182 176.870 0.002 0.000 1.073 87 L CA 1.684 56.523 54.840 -0.002 0.000 0.745 87 L CB -0.787 41.276 42.059 0.006 0.000 0.894 87 L HN 0.477 nan 8.230 nan 0.000 0.432 88 N N -0.048 118.665 118.700 0.022 0.000 2.192 88 N HA -0.172 4.568 4.740 0.001 0.000 0.188 88 N C 1.440 176.963 175.510 0.022 0.000 1.013 88 N CA 0.983 54.048 53.050 0.024 0.000 0.863 88 N CB -0.112 38.401 38.487 0.044 0.000 0.990 88 N HN 0.330 nan 8.380 nan 0.000 0.430 89 A N 0.650 123.487 122.820 0.029 0.000 2.337 89 A HA 0.100 4.421 4.320 0.001 0.000 0.227 89 A C 0.572 178.164 177.584 0.014 0.000 1.259 89 A CA -0.177 51.876 52.037 0.027 0.000 0.870 89 A CB -0.104 18.920 19.000 0.040 0.000 0.927 89 A HN 0.388 nan 8.150 nan 0.000 0.497 90 N N -0.210 118.485 118.700 -0.009 0.000 2.740 90 N HA -0.133 4.608 4.740 0.001 0.000 0.248 90 N C -0.847 174.639 175.510 -0.040 0.000 1.062 90 N CA 1.002 54.028 53.050 -0.041 0.000 0.704 90 N CB -0.975 37.500 38.487 -0.019 0.000 0.968 90 N HN 0.529 nan 8.380 nan 0.000 0.547 91 K N 0.718 121.102 120.400 -0.027 0.000 2.259 91 K HA 0.301 4.622 4.320 0.001 0.000 0.249 91 K C -0.107 176.489 176.600 -0.007 0.000 0.942 91 K CA -0.584 55.728 56.287 0.041 0.000 0.816 91 K CB 0.828 33.383 32.500 0.093 0.000 1.155 91 K HN 0.071 nan 8.250 nan 0.000 0.428 92 Y N 0.098 120.466 120.300 0.113 0.000 2.357 92 Y HA 0.150 4.701 4.550 0.000 0.000 0.340 92 Y C 0.622 176.645 175.900 0.205 0.000 1.260 92 Y CA -0.094 58.101 58.100 0.158 0.000 1.425 92 Y CB 0.776 39.316 38.460 0.134 0.000 1.326 92 Y HN 0.095 nan 8.280 nan 0.000 0.580 93 V N 3.415 123.558 119.914 0.381 0.000 2.638 93 V HA 0.268 4.388 4.120 0.001 0.000 0.306 93 V C -1.222 174.981 176.094 0.181 0.000 1.052 93 V CA -1.099 61.341 62.300 0.233 0.000 0.885 93 V CB 1.716 33.596 31.823 0.096 0.000 0.999 93 V HN 0.526 nan 8.190 nan 0.000 0.424 94 F N 4.787 124.671 119.950 -0.111 0.000 2.458 94 F HA 0.735 5.262 4.527 0.000 0.000 0.336 94 F C -0.229 175.441 175.800 -0.216 0.000 1.114 94 F CA -0.524 57.245 58.000 -0.385 0.000 0.987 94 F CB 1.314 39.951 39.000 -0.605 0.000 1.130 94 F HN 0.614 nan 8.300 nan 0.000 0.458 95 C N 7.371 126.361 119.300 -0.517 0.000 2.396 95 C HA 0.464 4.925 4.460 0.001 0.000 0.321 95 C C -0.241 174.494 174.990 -0.424 0.000 1.233 95 C CA -0.615 58.183 59.018 -0.366 0.000 1.440 95 C CB 0.405 27.919 27.740 -0.377 0.000 2.110 95 C HN 0.844 nan 8.230 nan 0.000 0.473 96 E N 2.839 122.922 120.200 -0.194 0.000 2.436 96 E HA 0.086 4.437 4.350 0.001 0.000 0.262 96 E C -0.019 176.440 176.600 -0.234 0.000 1.063 96 E CA 0.352 56.696 56.400 -0.093 0.000 0.944 96 E CB 0.748 30.502 29.700 0.090 0.000 0.950 96 E HN 0.768 nan 8.360 nan 0.000 0.444 97 K N 2.408 122.614 120.400 -0.323 0.000 2.258 97 K HA 0.255 4.576 4.320 0.001 0.000 0.264 97 K C -2.295 174.210 176.600 -0.159 0.000 1.007 97 K CA -1.090 54.884 56.287 -0.521 0.000 0.941 97 K CB -0.264 31.567 32.500 -1.116 0.000 0.966 97 K HN 0.111 nan 8.250 nan 0.000 0.480 98 P HA -0.033 nan 4.420 nan 0.000 0.274 98 P C 0.346 177.634 177.300 -0.020 0.000 1.246 98 P CA -0.645 62.376 63.100 -0.131 0.000 0.795 98 P CB 0.680 32.354 31.700 -0.043 0.000 1.006 99 L N 0.759 121.956 121.223 -0.043 0.000 1.994 99 L HA 0.073 4.413 4.340 0.001 0.000 0.208 99 L C 0.710 177.664 176.870 0.140 0.000 1.071 99 L CA 2.302 57.151 54.840 0.015 0.000 0.745 99 L CB -1.143 40.907 42.059 -0.014 0.000 0.892 99 L HN 0.649 nan 8.230 nan 0.000 0.431 100 A N -3.366 119.472 122.820 0.030 0.000 2.610 100 A HA 0.517 4.838 4.320 0.001 0.000 0.291 100 A C 0.606 178.124 177.584 -0.110 0.000 1.086 100 A CA -0.009 52.002 52.037 -0.043 0.000 0.677 100 A CB 0.408 19.393 19.000 -0.024 0.000 1.278 100 A HN -0.118 nan 8.150 nan 0.000 0.414 101 V N 0.466 120.274 119.914 -0.176 0.000 2.323 101 V HA -0.024 4.096 4.120 0.001 0.000 0.244 101 V C 1.628 177.623 176.094 -0.166 0.000 1.041 101 V CA 2.385 64.547 62.300 -0.230 0.000 1.025 101 V CB -0.722 30.899 31.823 -0.335 0.000 0.656 101 V HN 1.083 nan 8.190 nan 0.000 0.451 102 T N -1.871 112.604 114.554 -0.131 0.000 2.882 102 T HA 0.592 4.943 4.350 0.001 0.000 0.287 102 T C 1.161 175.796 174.700 -0.108 0.000 0.992 102 T CA 0.000 62.038 62.100 -0.105 0.000 1.076 102 T CB 1.793 70.618 68.868 -0.071 0.000 0.961 102 T HN 0.238 nan 8.240 nan 0.000 0.490 103 A N 2.976 125.700 122.820 -0.160 0.000 1.927 103 A HA 0.022 4.342 4.320 0.001 0.000 0.220 103 A C 2.635 180.242 177.584 0.039 0.000 1.185 103 A CA 2.167 54.076 52.037 -0.214 0.000 0.639 103 A CB -1.522 17.287 19.000 -0.320 0.000 0.820 103 A HN 1.359 nan 8.150 nan 0.000 0.451 104 A N -0.676 122.164 122.820 0.033 0.000 1.972 104 A HA -0.177 4.144 4.320 0.001 0.000 0.219 104 A C 1.809 179.430 177.584 0.062 0.000 1.169 104 A CA 1.913 53.991 52.037 0.068 0.000 0.635 104 A CB -0.481 18.540 19.000 0.036 0.000 0.810 104 A HN 0.485 nan 8.150 nan 0.000 0.446 105 D N -0.638 119.780 120.400 0.030 0.000 2.123 105 D HA -0.077 4.563 4.640 0.001 0.000 0.200 105 D C 2.020 178.353 176.300 0.054 0.000 0.976 105 D CA 1.156 55.172 54.000 0.027 0.000 0.831 105 D CB -0.480 40.316 40.800 -0.006 0.000 0.974 105 D HN 0.438 nan 8.370 nan 0.000 0.469 106 C N 0.558 119.900 119.300 0.070 0.000 2.413 106 C HA -0.133 4.327 4.460 0.001 0.000 0.277 106 C C 2.661 177.755 174.990 0.172 0.000 1.265 106 C CA 0.482 59.576 59.018 0.126 0.000 1.752 106 C CB -0.775 27.066 27.740 0.168 0.000 1.998 106 C HN 0.318 nan 8.230 nan 0.000 0.489 107 Q N 0.846 120.767 119.800 0.202 0.000 2.084 107 Q HA -0.111 4.229 4.340 0.001 0.000 0.202 107 Q C 2.327 178.378 176.000 0.086 0.000 0.978 107 Q CA 1.611 57.501 55.803 0.145 0.000 0.844 107 Q CB -0.308 28.520 28.738 0.151 0.000 0.898 107 Q HN 0.570 nan 8.270 nan 0.000 0.426 108 R N -1.098 119.446 120.500 0.074 0.000 2.073 108 R HA -0.105 4.235 4.340 0.001 0.000 0.234 108 R C 2.235 178.564 176.300 0.049 0.000 1.134 108 R CA 1.580 57.711 56.100 0.051 0.000 0.952 108 R CB -0.447 29.880 30.300 0.045 0.000 0.850 108 R HN 0.154 nan 8.270 nan 0.000 0.433 109 V N 1.239 121.189 119.914 0.060 0.000 2.343 109 V HA -0.238 3.883 4.120 0.001 0.000 0.247 109 V C 2.248 178.391 176.094 0.082 0.000 1.051 109 V CA 1.699 64.036 62.300 0.061 0.000 1.036 109 V CB -0.432 31.427 31.823 0.060 0.000 0.654 109 V HN 0.273 nan 8.190 nan 0.000 0.451 110 I N 0.325 120.958 120.570 0.105 0.000 2.151 110 I HA -0.341 3.829 4.170 0.001 0.000 0.243 110 I C 2.675 178.815 176.117 0.037 0.000 1.080 110 I CA 2.325 63.713 61.300 0.146 0.000 1.339 110 I CB -0.388 37.706 38.000 0.156 0.000 1.039 110 I HN 0.480 nan 8.210 nan 0.000 0.409 111 E N 1.353 121.559 120.200 0.010 0.000 2.070 111 E HA -0.297 4.053 4.350 0.001 0.000 0.197 111 E C 2.199 178.764 176.600 -0.058 0.000 1.004 111 E CA 1.699 58.076 56.400 -0.038 0.000 0.805 111 E CB -0.147 29.547 29.700 -0.010 0.000 0.744 111 E HN 0.493 nan 8.360 nan 0.000 0.451 112 A N 0.776 123.585 122.820 -0.019 0.000 1.969 112 A HA -0.207 4.114 4.320 0.001 0.000 0.218 112 A C 2.078 179.642 177.584 -0.033 0.000 1.169 112 A CA 1.576 53.604 52.037 -0.016 0.000 0.635 112 A CB -0.525 18.482 19.000 0.012 0.000 0.810 112 A HN 0.508 nan 8.150 nan 0.000 0.445 113 E N -0.472 119.712 120.200 -0.026 0.000 2.072 113 E HA -0.201 4.150 4.350 0.001 0.000 0.190 113 E C 2.134 178.628 176.600 -0.177 0.000 0.982 113 E CA 1.093 57.488 56.400 -0.009 0.000 0.803 113 E CB -0.113 29.669 29.700 0.138 0.000 0.755 113 E HN 0.748 nan 8.360 nan 0.000 0.453 114 Q N 0.204 119.746 119.800 -0.431 0.000 2.172 114 Q HA -0.121 4.219 4.340 0.001 0.000 0.200 114 Q C 2.051 177.873 176.000 -0.297 0.000 0.964 114 Q CA 1.050 56.420 55.803 -0.721 0.000 0.855 114 Q CB 0.088 28.371 28.738 -0.759 0.000 0.918 114 Q HN 0.099 nan 8.270 nan 0.000 0.444 115 K N 0.599 120.896 120.400 -0.171 0.000 2.074 115 K HA -0.159 4.162 4.320 0.001 0.000 0.209 115 K C 1.751 178.319 176.600 -0.053 0.000 1.048 115 K CA 1.229 57.463 56.287 -0.089 0.000 0.926 115 K CB -0.060 32.406 32.500 -0.057 0.000 0.713 115 K HN 0.237 nan 8.250 nan 0.000 0.444 116 N N -0.259 118.417 118.700 -0.041 0.000 2.205 116 N HA -0.138 4.603 4.740 0.001 0.000 0.186 116 N C 0.956 176.487 175.510 0.035 0.000 1.015 116 N CA 1.329 54.374 53.050 -0.007 0.000 0.862 116 N CB 0.044 38.525 38.487 -0.010 0.000 0.986 116 N HN 0.416 nan 8.380 nan 0.000 0.429 117 G N 1.487 110.333 108.800 0.076 0.000 2.176 117 G HA2 -0.300 3.661 3.960 0.001 0.000 0.252 117 G HA3 -0.300 3.661 3.960 0.001 0.000 0.252 117 G C -0.179 174.862 174.900 0.235 0.000 1.024 117 G CA 1.060 46.264 45.100 0.174 0.000 0.755 117 G HN 0.625 nan 8.290 nan 0.000 0.507 118 K N -2.266 118.307 120.400 0.288 0.000 2.575 118 K HA 0.772 5.092 4.320 0.001 0.000 0.279 118 K C -0.206 176.478 176.600 0.139 0.000 0.969 118 K CA -1.306 55.046 56.287 0.109 0.000 0.868 118 K CB 1.389 33.914 32.500 0.042 0.000 1.457 118 K HN 0.183 nan 8.250 nan 0.000 0.426 122 Q N 3.815 123.620 119.800 0.008 0.000 2.337 122 Q HA 0.746 5.086 4.340 0.001 0.000 0.266 122 Q C -1.490 174.112 176.000 -0.663 0.000 1.023 122 Q CA -0.784 54.882 55.803 -0.229 0.000 0.829 122 Q CB 1.992 30.618 28.738 -0.186 0.000 1.306 122 Q HN 0.663 nan 8.270 nan 0.000 0.449 123 I N 2.283 122.539 120.570 -0.523 0.000 2.437 123 I HA 0.305 4.475 4.170 0.001 0.000 0.298 123 I C 1.013 176.702 176.117 -0.714 0.000 0.984 123 I CA -0.545 60.382 61.300 -0.622 0.000 1.214 123 I CB 1.280 39.084 38.000 -0.327 0.000 1.365 123 I HN 0.909 nan 8.210 nan 0.000 0.469 124 G N 5.137 113.497 108.800 -0.732 0.000 3.471 124 G HA2 0.190 4.151 3.960 0.001 0.000 0.254 124 G HA3 0.190 4.151 3.960 0.001 0.000 0.254 124 G C 0.140 174.926 174.900 -0.190 0.000 1.199 124 G CA -0.097 44.817 45.100 -0.310 0.000 1.683 124 G HN 0.258 nan 8.290 nan 0.000 0.625 128 R N 0.311 120.406 120.500 -0.675 0.000 2.241 128 R HA -0.038 4.302 4.340 0.001 0.000 0.224 128 R C 0.808 176.663 176.300 -0.743 0.000 1.101 128 R CA 1.331 56.704 56.100 -1.211 0.000 0.995 128 R CB -0.045 29.145 30.300 -1.850 0.000 0.870 128 R HN 0.260 nan 8.270 nan 0.000 0.463 129 Y N 0.231 120.389 120.300 -0.238 0.000 2.478 129 Y HA 0.063 4.613 4.550 0.001 0.000 0.261 129 Y C 0.485 176.413 175.900 0.046 0.000 1.127 129 Y CA -0.702 57.364 58.100 -0.057 0.000 1.288 129 Y CB 0.156 38.585 38.460 -0.050 0.000 1.084 129 Y HN 0.010 nan 8.280 nan 0.000 0.530 130 D N 0.742 121.262 120.400 0.200 0.000 2.455 130 D HA -0.023 4.618 4.640 0.001 0.000 0.241 130 D C 0.931 177.393 176.300 0.270 0.000 1.138 130 D CA 0.319 54.494 54.000 0.292 0.000 0.877 130 D CB 0.949 42.036 40.800 0.479 0.000 1.187 130 D HN 0.070 nan 8.370 nan 0.000 0.451 131 K N 2.376 122.901 120.400 0.208 0.000 2.097 131 K HA -0.069 4.252 4.320 0.001 0.000 0.206 131 K C 2.012 178.693 176.600 0.135 0.000 1.049 131 K CA 1.063 57.445 56.287 0.158 0.000 0.933 131 K CB -0.087 32.481 32.500 0.114 0.000 0.717 131 K HN 0.628 nan 8.250 nan 0.000 0.442 132 G N 0.545 109.410 108.800 0.109 0.000 2.421 132 G HA2 -0.260 3.700 3.960 0.001 0.000 0.216 132 G HA3 -0.260 3.700 3.960 0.001 0.000 0.216 132 G C 1.181 176.087 174.900 0.010 0.000 1.171 132 G CA 0.775 45.886 45.100 0.019 0.000 0.775 132 G HN 0.183 nan 8.290 nan 0.000 0.543 133 Y N 0.675 121.072 120.300 0.162 0.000 2.114 133 Y HA -0.159 4.391 4.550 0.000 0.000 0.282 133 Y C 3.132 179.186 175.900 0.257 0.000 1.165 133 Y CA 1.185 59.413 58.100 0.213 0.000 1.148 133 Y CB -0.741 37.855 38.460 0.228 0.000 0.972 133 Y HN 0.044 nan 8.280 nan 0.000 0.504 134 V N -0.030 120.119 119.914 0.392 0.000 2.407 134 V HA -0.340 3.780 4.120 0.001 0.000 0.248 134 V C 2.346 178.534 176.094 0.157 0.000 1.055 134 V CA 2.244 64.732 62.300 0.313 0.000 1.049 134 V CB -0.657 31.307 31.823 0.235 0.000 0.662 134 V HN 0.466 nan 8.190 nan 0.000 0.455 135 Q N -0.607 119.262 119.800 0.116 0.000 2.079 135 Q HA -0.216 4.125 4.340 0.001 0.000 0.200 135 Q C 2.267 178.282 176.000 0.026 0.000 0.974 135 Q CA 1.711 57.546 55.803 0.054 0.000 0.840 135 Q CB -0.149 28.611 28.738 0.036 0.000 0.898 135 Q HN 0.542 nan 8.270 nan 0.000 0.430 136 L N 1.479 122.722 121.223 0.032 0.000 2.012 136 L HA -0.188 4.152 4.340 0.001 0.000 0.210 136 L C 2.284 179.141 176.870 -0.022 0.000 1.073 136 L CA 2.171 57.015 54.840 0.007 0.000 0.748 136 L CB -0.681 41.388 42.059 0.017 0.000 0.891 136 L HN 0.114 nan 8.230 nan 0.000 0.431 137 K N 0.129 120.505 120.400 -0.040 0.000 2.044 137 K HA -0.214 4.106 4.320 0.001 0.000 0.210 137 K C 1.833 178.336 176.600 -0.162 0.000 1.049 137 K CA 2.353 58.512 56.287 -0.214 0.000 0.927 137 K CB -0.482 31.767 32.500 -0.418 0.000 0.713 137 K HN 0.621 nan 8.250 nan 0.000 0.443 138 N N -0.374 118.277 118.700 -0.081 0.000 2.188 138 N HA -0.082 4.659 4.740 0.001 0.000 0.184 138 N C 1.769 177.248 175.510 -0.052 0.000 1.018 138 N CA 1.326 54.342 53.050 -0.058 0.000 0.858 138 N CB -0.138 38.338 38.487 -0.018 0.000 0.989 138 N HN 0.129 nan 8.380 nan 0.000 0.426 139 I N 0.999 121.544 120.570 -0.042 0.000 2.179 139 I HA -0.257 3.913 4.170 0.001 0.000 0.242 139 I C 2.021 178.109 176.117 -0.048 0.000 1.088 139 I CA 1.087 62.365 61.300 -0.036 0.000 1.357 139 I CB -0.190 37.795 38.000 -0.026 0.000 1.051 139 I HN 0.114 nan 8.210 nan 0.000 0.409 140 I N 0.678 121.209 120.570 -0.065 0.000 2.099 140 I HA -0.350 3.821 4.170 0.001 0.000 0.239 140 I C 2.016 178.084 176.117 -0.083 0.000 1.066 140 I CA 1.638 62.893 61.300 -0.075 0.000 1.324 140 I CB -0.486 37.453 38.000 -0.102 0.000 1.037 140 I HN 0.233 nan 8.210 nan 0.000 0.401 141 D N 0.158 120.494 120.400 -0.107 0.000 2.263 141 D HA -0.133 4.508 4.640 0.001 0.000 0.208 141 D C 2.300 178.560 176.300 -0.067 0.000 0.971 141 D CA 1.545 55.486 54.000 -0.100 0.000 0.867 141 D CB -0.203 40.523 40.800 -0.123 0.000 0.929 141 D HN 0.390 nan 8.370 nan 0.000 0.492 142 S N -0.893 114.775 115.700 -0.053 0.000 2.522 142 S HA 0.136 4.606 4.470 0.001 0.000 0.227 142 S C 1.832 176.412 174.600 -0.033 0.000 0.986 142 S CA 0.918 59.096 58.200 -0.038 0.000 0.929 142 S CB 0.137 63.319 63.200 -0.029 0.000 0.769 142 S HN 0.302 nan 8.310 nan 0.000 0.529 143 G N 1.129 109.907 108.800 -0.036 0.000 2.176 143 G HA2 -0.336 3.624 3.960 0.001 0.000 0.253 143 G HA3 -0.336 3.624 3.960 0.001 0.000 0.253 143 G C 0.528 175.414 174.900 -0.023 0.000 0.979 143 G CA 0.523 45.605 45.100 -0.029 0.000 0.641 143 G HN 0.573 nan 8.290 nan 0.000 0.530 144 E N 0.211 120.397 120.200 -0.022 0.000 2.160 144 E HA -0.078 4.273 4.350 0.001 0.000 0.195 144 E C 2.443 179.034 176.600 -0.015 0.000 0.991 144 E CA 1.445 57.835 56.400 -0.017 0.000 0.810 144 E CB -0.167 29.523 29.700 -0.016 0.000 0.742 144 E HN 0.973 nan 8.360 nan 0.000 0.466 145 I N -3.638 116.922 120.570 -0.017 0.000 3.976 145 I HA 0.417 4.587 4.170 0.001 0.000 0.337 145 I C 0.786 176.895 176.117 -0.013 0.000 1.359 145 I CA 0.087 61.379 61.300 -0.013 0.000 1.098 145 I CB 0.573 38.567 38.000 -0.011 0.000 1.027 145 I HN 0.107 nan 8.210 nan 0.000 0.394 146 G N 2.230 111.021 108.800 -0.016 0.000 2.741 146 G HA2 -0.310 3.650 3.960 0.001 0.000 0.222 146 G HA3 -0.310 3.650 3.960 0.001 0.000 0.222 146 G C -0.418 174.471 174.900 -0.018 0.000 1.364 146 G CA -0.043 45.047 45.100 -0.015 0.000 0.866 146 G HN 0.716 nan 8.290 nan 0.000 0.555 147 Q N 0.791 120.581 119.800 -0.016 0.000 2.320 147 Q HA 0.372 4.713 4.340 0.001 0.000 0.311 147 Q C -1.989 174.004 176.000 -0.012 0.000 1.083 147 Q CA -0.052 55.741 55.803 -0.016 0.000 1.001 147 Q CB 0.260 28.991 28.738 -0.012 0.000 1.074 147 Q HN 0.450 nan 8.270 nan 0.000 0.379 148 P HA 0.030 nan 4.420 nan 0.000 0.267 148 P C -0.871 176.431 177.300 0.004 0.000 1.205 148 P CA 0.340 63.437 63.100 -0.005 0.000 0.765 148 P CB 0.569 32.263 31.700 -0.010 0.000 0.828 152 H N 2.442 121.543 119.070 0.052 0.000 2.539 152 H HA 0.746 5.303 4.556 0.001 0.000 0.332 152 H C -0.167 175.202 175.328 0.069 0.000 1.031 152 H CA 0.235 56.312 56.048 0.049 0.000 1.206 152 H CB 2.079 31.859 29.762 0.030 0.000 1.446 152 H HN 0.932 nan 8.280 nan 0.000 0.496 153 G N 3.974 112.517 108.800 -0.428 0.000 2.481 153 G HA2 0.525 4.485 3.960 0.001 0.000 0.315 153 G HA3 0.525 4.485 3.960 0.001 0.000 0.315 153 G C -1.055 173.616 174.900 -0.381 0.000 1.231 153 G CA -0.810 44.136 45.100 -0.255 0.000 0.968 153 G HN 0.605 nan 8.290 nan 0.000 0.482 154 R N -0.142 120.248 120.500 -0.183 0.000 2.574 154 R HA 0.314 4.655 4.340 0.001 0.000 0.288 154 R C -1.542 174.796 176.300 0.063 0.000 1.004 154 R CA -0.825 55.184 56.100 -0.152 0.000 0.895 154 R CB 2.479 32.415 30.300 -0.607 0.000 1.191 154 R HN 0.761 nan 8.270 nan 0.000 0.444 155 H N 3.175 122.339 119.070 0.156 0.000 2.786 155 H HA 0.310 4.866 4.556 0.000 0.000 0.284 155 H C -1.137 174.382 175.328 0.318 0.000 1.104 155 H CA -0.623 55.518 56.048 0.155 0.000 1.339 155 H CB 0.491 30.350 29.762 0.161 0.000 1.427 155 H HN 0.399 nan 8.280 nan 0.000 0.497 156 Y N 2.456 122.782 120.300 0.043 0.000 2.387 156 Y HA 0.270 4.820 4.550 0.001 0.000 0.336 156 Y C 0.148 175.955 175.900 -0.155 0.000 1.067 156 Y CA -1.348 56.702 58.100 -0.082 0.000 1.114 156 Y CB 1.642 39.988 38.460 -0.189 0.000 1.208 156 Y HN 0.678 nan 8.280 nan 0.000 0.458 157 N N -0.101 118.606 118.700 0.012 0.000 2.264 157 N HA 0.565 5.305 4.740 0.001 0.000 0.288 157 N C 0.093 175.528 175.510 -0.124 0.000 1.094 157 N CA -0.085 53.023 53.050 0.097 0.000 0.817 157 N CB 1.747 40.321 38.487 0.144 0.000 1.604 157 N HN 0.583 nan 8.380 nan 0.000 0.473 158 A N 1.797 124.576 122.820 -0.068 0.000 1.877 158 A HA 0.120 4.440 4.320 0.001 0.000 0.216 158 A C 0.560 178.045 177.584 -0.165 0.000 1.186 158 A CA 1.969 53.917 52.037 -0.149 0.000 0.620 158 A CB -0.762 18.205 19.000 -0.054 0.000 0.822 158 A HN 0.959 nan 8.150 nan 0.000 0.443 159 S N -3.356 112.275 115.700 -0.116 0.000 2.611 159 S HA 0.559 5.030 4.470 0.001 0.000 0.268 159 S C -0.668 173.840 174.600 -0.154 0.000 1.156 159 S CA -0.077 58.044 58.200 -0.132 0.000 0.817 159 S CB 1.164 64.313 63.200 -0.085 0.000 1.122 159 S HN 0.987 nan 8.310 nan 0.000 0.466 160 T N -1.320 113.132 114.554 -0.171 0.000 2.907 160 T HA 0.769 5.119 4.350 0.001 0.000 0.292 160 T C 0.335 174.990 174.700 -0.076 0.000 1.043 160 T CA -0.483 61.483 62.100 -0.223 0.000 1.003 160 T CB 0.936 69.516 68.868 -0.480 0.000 1.084 160 T HN 1.799 nan 8.240 nan 0.000 0.483 161 V N -0.182 119.718 119.914 -0.023 0.000 3.051 161 V HA 0.360 4.480 4.120 0.001 0.000 0.306 161 V C -1.641 174.494 176.094 0.069 0.000 1.083 161 V CA -1.565 60.754 62.300 0.031 0.000 1.104 161 V CB -0.005 31.848 31.823 0.050 0.000 1.027 161 V HN 0.676 nan 8.190 nan 0.000 0.483 162 P HA -0.109 nan 4.420 nan 0.000 0.218 162 P C 1.513 178.862 177.300 0.082 0.000 1.148 162 P CA 1.416 64.554 63.100 0.064 0.000 0.822 162 P CB 0.141 31.866 31.700 0.041 0.000 0.784 163 E N -1.802 118.449 120.200 0.085 0.000 2.204 163 E HA -0.174 4.177 4.350 0.001 0.000 0.195 163 E C 0.248 176.913 176.600 0.108 0.000 0.990 163 E CA 0.220 56.666 56.400 0.078 0.000 0.821 163 E CB -0.274 29.470 29.700 0.074 0.000 0.750 163 E HN 0.264 nan 8.360 nan 0.000 0.477 164 Y N 2.317 122.621 120.300 0.006 0.000 2.584 164 Y HA 0.021 4.571 4.550 0.001 0.000 0.351 164 Y C -0.168 175.738 175.900 0.009 0.000 1.030 164 Y CA -0.239 57.864 58.100 0.006 0.000 1.332 164 Y CB 0.100 38.558 38.460 -0.004 0.000 1.148 164 Y HN -0.310 nan 8.280 nan 0.000 0.528 165 K N 3.208 123.531 120.400 -0.129 0.000 2.132 165 K HA 0.265 4.586 4.320 0.001 0.000 0.241 165 K C 1.315 177.833 176.600 -0.136 0.000 1.000 165 K CA -0.394 55.849 56.287 -0.073 0.000 0.911 165 K CB 1.030 33.494 32.500 -0.059 0.000 1.093 165 K HN 0.629 nan 8.250 nan 0.000 0.460 166 T N 2.320 116.849 114.554 -0.042 0.000 2.649 166 T HA -0.140 4.211 4.350 0.001 0.000 0.268 166 T C -1.130 173.528 174.700 -0.069 0.000 1.036 166 T CA 1.905 63.998 62.100 -0.012 0.000 1.157 166 T CB -0.817 68.048 68.868 -0.005 0.000 0.861 166 T HN 0.449 nan 8.240 nan 0.000 0.445 167 P HA -0.038 nan 4.420 nan 0.000 0.221 167 P C 1.518 178.662 177.300 -0.260 0.000 1.145 167 P CA 0.866 63.856 63.100 -0.184 0.000 0.795 167 P CB -0.096 31.576 31.700 -0.047 0.000 0.775 168 Q N -0.711 118.899 119.800 -0.317 0.000 2.297 168 Q HA 0.012 4.352 4.340 0.001 0.000 0.204 168 Q C 2.142 177.925 176.000 -0.361 0.000 0.962 168 Q CA 1.235 56.755 55.803 -0.471 0.000 0.879 168 Q CB -0.986 27.089 28.738 -1.105 0.000 0.947 168 Q HN 0.219 nan 8.270 nan 0.000 0.462 169 A N 0.980 123.678 122.820 -0.203 0.000 2.024 169 A HA -0.165 4.155 4.320 0.001 0.000 0.220 169 A C 1.920 179.477 177.584 -0.044 0.000 1.164 169 A CA 1.142 53.208 52.037 0.047 0.000 0.643 169 A CB -0.258 18.798 19.000 0.094 0.000 0.806 169 A HN 0.226 nan 8.150 nan 0.000 0.451 170 I N -2.372 118.097 120.570 -0.168 0.000 2.364 170 I HA -0.051 4.119 4.170 0.001 0.000 0.241 170 I C 2.304 178.339 176.117 -0.137 0.000 1.082 170 I CA 0.939 62.108 61.300 -0.219 0.000 1.401 170 I CB -1.818 35.933 38.000 -0.415 0.000 1.126 170 I HN 0.318 nan 8.210 nan 0.000 0.429 171 Y N 1.453 121.696 120.300 -0.095 0.000 2.145 171 Y HA -0.148 4.402 4.550 -0.000 0.000 0.286 171 Y C 2.769 178.631 175.900 -0.063 0.000 1.145 171 Y CA 1.285 59.331 58.100 -0.091 0.000 1.148 171 Y CB -0.520 37.869 38.460 -0.119 0.000 0.981 171 Y HN 0.220 nan 8.280 nan 0.000 0.507 172 E N -0.688 119.580 120.200 0.113 0.000 2.086 172 E HA -0.070 4.280 4.350 0.001 0.000 0.190 172 E C 1.554 178.248 176.600 0.156 0.000 0.975 172 E CA 1.516 57.980 56.400 0.107 0.000 0.813 172 E CB 0.167 29.941 29.700 0.125 0.000 0.768 172 E HN 0.405 nan 8.360 nan 0.000 0.457 173 T N 1.586 116.217 114.554 0.128 0.000 3.252 173 T HA 0.115 4.465 4.350 0.001 0.000 0.233 173 T C 1.807 176.614 174.700 0.179 0.000 0.975 173 T CA -0.062 62.081 62.100 0.072 0.000 1.318 173 T CB -0.447 68.352 68.868 -0.115 0.000 1.014 173 T HN 0.051 nan 8.240 nan 0.000 0.418 174 L N 1.308 122.584 121.223 0.087 0.000 2.189 174 L HA -0.109 4.231 4.340 0.001 0.000 0.214 174 L C 2.430 179.358 176.870 0.096 0.000 1.097 174 L CA 1.314 56.223 54.840 0.115 0.000 0.764 174 L CB -0.574 41.484 42.059 -0.002 0.000 0.900 174 L HN 0.255 nan 8.230 nan 0.000 0.436 175 I N -0.091 120.515 120.570 0.059 0.000 2.229 175 I HA -0.400 3.770 4.170 0.001 0.000 0.250 175 I C 2.495 178.600 176.117 -0.020 0.000 1.096 175 I CA 1.720 63.029 61.300 0.014 0.000 1.358 175 I CB -0.388 37.647 38.000 0.058 0.000 1.047 175 I HN 0.348 nan 8.210 nan 0.000 0.422 176 H N -0.007 119.178 119.070 0.192 0.000 2.293 176 H HA -0.158 4.398 4.556 0.000 0.000 0.300 176 H C 2.194 177.510 175.328 -0.020 0.000 1.082 176 H CA 1.926 58.047 56.048 0.122 0.000 1.308 176 H CB -0.309 29.567 29.762 0.190 0.000 1.375 176 H HN 0.388 nan 8.280 nan 0.000 0.495 177 E N 0.740 121.049 120.200 0.182 0.000 2.058 177 E HA -0.111 4.240 4.350 0.001 0.000 0.194 177 E C 2.445 179.075 176.600 0.050 0.000 0.997 177 E CA 0.620 57.082 56.400 0.103 0.000 0.801 177 E CB -0.354 29.427 29.700 0.135 0.000 0.746 177 E HN 0.368 nan 8.360 nan 0.000 0.450 178 I N 0.775 121.334 120.570 -0.019 0.000 2.181 178 I HA -0.369 3.802 4.170 0.001 0.000 0.247 178 I C 2.114 178.248 176.117 0.029 0.000 1.081 178 I CA 1.938 63.209 61.300 -0.047 0.000 1.340 178 I CB -0.220 37.693 38.000 -0.145 0.000 1.036 178 I HN 0.183 nan 8.210 nan 0.000 0.417 179 D N -0.483 119.779 120.400 -0.231 0.000 2.201 179 D HA -0.029 4.611 4.640 0.001 0.000 0.209 179 D C 1.215 177.460 176.300 -0.092 0.000 0.961 179 D CA 0.306 54.100 54.000 -0.344 0.000 0.861 179 D CB 0.293 40.340 40.800 -1.256 0.000 0.997 179 D HN 0.000 nan 8.370 nan 0.000 0.486 183 W N 1.623 122.632 121.300 -0.485 0.000 2.443 183 W HA 0.127 4.788 4.660 0.001 0.000 0.296 183 W C 1.232 177.600 176.519 -0.251 0.000 1.202 183 W CA 1.353 58.413 57.345 -0.475 0.000 1.312 183 W CB -0.287 28.972 29.460 -0.335 0.000 1.120 183 W HN 0.252 nan 8.180 nan 0.000 0.536 184 L N 0.753 121.893 121.223 -0.139 0.000 2.042 184 L HA -0.167 4.174 4.340 0.001 0.000 0.210 184 L C 2.166 178.866 176.870 -0.283 0.000 1.076 184 L CA 1.871 56.537 54.840 -0.290 0.000 0.749 184 L CB -1.384 40.666 42.059 -0.015 0.000 0.893 184 L HN 0.129 nan 8.230 nan 0.000 0.432 185 L N -1.633 119.481 121.223 -0.181 0.000 2.585 185 L HA 0.108 4.449 4.340 0.001 0.000 0.226 185 L C 0.711 177.491 176.870 -0.150 0.000 1.113 185 L CA 0.046 54.805 54.840 -0.135 0.000 0.876 185 L CB -0.106 41.909 42.059 -0.073 0.000 1.072 185 L HN 0.337 nan 8.230 nan 0.000 0.468 186 N N 1.691 120.267 118.700 -0.207 0.000 2.735 186 N HA -0.218 4.523 4.740 0.001 0.000 0.248 186 N C -0.335 175.134 175.510 -0.068 0.000 1.083 186 N CA 0.770 53.722 53.050 -0.162 0.000 0.703 186 N CB -0.681 37.720 38.487 -0.142 0.000 1.005 186 N HN 0.532 nan 8.380 nan 0.000 0.550 187 E N -0.853 119.318 120.200 -0.050 0.000 2.416 187 E HA 0.376 4.727 4.350 0.001 0.000 0.273 187 E C -0.964 175.608 176.600 -0.046 0.000 0.935 187 E CA -0.877 55.502 56.400 -0.035 0.000 0.784 187 E CB 1.089 30.739 29.700 -0.084 0.000 1.301 187 E HN 0.142 nan 8.360 nan 0.000 0.454 188 D N -0.105 120.232 120.400 -0.104 0.000 2.487 188 D HA 0.310 4.950 4.640 0.001 0.000 0.262 188 D C -0.895 175.200 176.300 -0.342 0.000 1.130 188 D CA -0.127 53.723 54.000 -0.251 0.000 1.038 188 D CB 0.522 41.288 40.800 -0.056 0.000 1.142 188 D HN 0.223 nan 8.370 nan 0.000 0.575 189 Y N -0.037 120.261 120.300 -0.004 0.000 2.387 189 Y HA 0.222 4.772 4.550 0.001 0.000 0.336 189 Y C 1.474 177.373 175.900 -0.002 0.000 1.067 189 Y CA -0.550 57.547 58.100 -0.006 0.000 1.114 189 Y CB 1.683 40.123 38.460 -0.033 0.000 1.208 189 Y HN 0.280 nan 8.280 nan 0.000 0.458 190 K N -0.545 119.947 120.400 0.153 0.000 2.335 190 K HA 0.219 4.539 4.320 0.001 0.000 0.195 190 K C -0.183 176.460 176.600 0.072 0.000 1.058 190 K CA 0.713 57.054 56.287 0.091 0.000 0.988 190 K CB 0.583 33.121 32.500 0.064 0.000 0.880 190 K HN 0.672 nan 8.250 nan 0.000 0.513 191 T N -1.076 113.525 114.554 0.079 0.000 2.889 191 T HA 0.537 4.888 4.350 0.001 0.000 0.315 191 T C -0.840 173.860 174.700 0.000 0.000 1.291 191 T CA -0.521 61.596 62.100 0.029 0.000 1.028 191 T CB 1.855 70.735 68.868 0.020 0.000 1.235 191 T HN 0.232 nan 8.240 nan 0.000 0.491 192 V N -1.196 118.690 119.914 -0.046 0.000 3.049 192 V HA 1.030 5.151 4.120 0.001 0.000 0.309 192 V C -1.410 174.626 176.094 -0.097 0.000 1.148 192 V CA -1.073 61.172 62.300 -0.091 0.000 0.990 192 V CB 1.872 33.602 31.823 -0.155 0.000 1.039 192 V HN 1.284 nan 8.190 nan 0.000 0.430 193 K N 2.354 122.690 120.400 -0.107 0.000 2.565 193 K HA 0.725 5.045 4.320 0.001 0.000 0.251 193 K C -2.079 174.417 176.600 -0.173 0.000 0.956 193 K CA -0.416 55.782 56.287 -0.148 0.000 0.809 193 K CB 2.159 34.590 32.500 -0.114 0.000 1.267 193 K HN 0.820 nan 8.250 nan 0.000 0.438 194 V N 5.798 125.544 119.914 -0.281 0.000 2.347 194 V HA 0.432 4.552 4.120 0.001 0.000 0.280 194 V C -0.793 175.000 176.094 -0.502 0.000 1.021 194 V CA -0.639 61.441 62.300 -0.366 0.000 0.847 194 V CB 0.548 32.080 31.823 -0.485 0.000 0.990 194 V HN 0.674 nan 8.190 nan 0.000 0.444 195 Y N 3.946 124.018 120.300 -0.380 0.000 2.320 195 Y HA 0.524 5.074 4.550 0.000 0.000 0.324 195 Y C -0.088 175.514 175.900 -0.497 0.000 1.190 195 Y CA -0.325 57.583 58.100 -0.320 0.000 1.215 195 Y CB 1.246 39.613 38.460 -0.155 0.000 1.221 195 Y HN 0.520 nan 8.280 nan 0.000 0.486 196 F N 3.600 123.612 119.950 0.105 0.000 2.311 196 F HA 0.430 4.957 4.527 0.000 0.000 0.371 196 F C -1.998 173.817 175.800 0.025 0.000 1.083 196 F CA -2.553 55.465 58.000 0.030 0.000 1.113 196 F CB 0.192 39.189 39.000 -0.005 0.000 1.349 196 F HN 0.306 nan 8.300 nan 0.000 0.470 197 P HA 0.108 nan 4.420 nan 0.000 0.272 197 P C -0.102 177.212 177.300 0.025 0.000 1.240 197 P CA -0.757 62.360 63.100 0.029 0.000 0.791 197 P CB 0.551 32.214 31.700 -0.063 0.000 0.978 198 R N 1.407 121.907 120.500 0.000 0.000 2.669 198 R HA -0.195 4.146 4.340 0.001 0.000 0.283 198 R C 0.254 176.533 176.300 -0.036 0.000 0.851 198 R CA 0.339 56.432 56.100 -0.012 0.000 1.126 198 R CB -0.048 30.240 30.300 -0.020 0.000 0.883 198 R HN 0.375 nan 8.270 nan 0.000 0.418 199 Q N 3.096 122.887 119.800 -0.016 0.000 2.337 199 Q HA -0.002 4.339 4.340 0.001 0.000 0.270 199 Q C -0.658 175.335 176.000 -0.011 0.000 1.002 199 Q CA 0.401 56.194 55.803 -0.017 0.000 0.888 199 Q CB 1.220 29.952 28.738 -0.011 0.000 1.222 199 Q HN 0.560 nan 8.270 nan 0.000 0.400 200 S N 2.508 118.210 115.700 0.003 0.000 2.498 200 S HA 0.080 4.550 4.470 0.001 0.000 0.281 200 S C 0.843 175.482 174.600 0.065 0.000 1.265 200 S CA 0.138 58.380 58.200 0.069 0.000 1.071 200 S CB 0.093 63.422 63.200 0.215 0.000 0.894 200 S HN 0.782 nan 8.310 nan 0.000 0.491 201 S N 5.306 121.039 115.700 0.056 0.000 2.547 201 S HA 0.019 4.489 4.470 0.001 0.000 0.235 201 S C 1.386 176.013 174.600 0.046 0.000 0.980 201 S CA 0.335 58.559 58.200 0.041 0.000 0.941 201 S CB -0.520 62.700 63.200 0.033 0.000 0.763 201 S HN 0.787 nan 8.310 nan 0.000 0.532 202 L N 1.008 122.270 121.223 0.064 0.000 2.554 202 L HA 0.274 4.614 4.340 0.001 0.000 0.226 202 L C -0.130 176.769 176.870 0.049 0.000 1.137 202 L CA -0.018 54.854 54.840 0.053 0.000 0.863 202 L CB -0.186 41.907 42.059 0.056 0.000 0.985 202 L HN 0.214 nan 8.230 nan 0.000 0.451 203 V N -0.172 119.778 119.914 0.060 0.000 2.487 203 V HA 0.221 4.341 4.120 0.001 0.000 0.298 203 V C 0.768 176.886 176.094 0.040 0.000 1.028 203 V CA -0.080 62.255 62.300 0.057 0.000 0.860 203 V CB 1.582 33.462 31.823 0.094 0.000 0.991 203 V HN 0.268 nan 8.190 nan 0.000 0.427 204 T N -1.704 112.869 114.554 0.031 0.000 3.043 204 T HA -0.008 4.342 4.350 0.001 0.000 0.272 204 T C 1.156 175.869 174.700 0.021 0.000 0.990 204 T CA 0.611 62.724 62.100 0.020 0.000 0.897 204 T CB 0.238 69.115 68.868 0.015 0.000 1.111 204 T HN 0.681 nan 8.240 nan 0.000 0.529 205 T N 0.936 115.511 114.554 0.035 0.000 3.022 205 T HA 0.552 4.902 4.350 0.001 0.000 0.250 205 T C 0.401 175.132 174.700 0.052 0.000 1.060 205 T CA -0.039 62.086 62.100 0.042 0.000 1.013 205 T CB -0.424 68.477 68.868 0.055 0.000 0.982 205 T HN 0.729 nan 8.240 nan 0.000 0.508 206 L N -2.541 118.714 121.223 0.055 0.000 2.892 206 L HA 0.680 5.021 4.340 0.001 0.000 0.269 206 L C -1.635 175.257 176.870 0.036 0.000 1.058 206 L CA -1.760 53.113 54.840 0.055 0.000 0.923 206 L CB 1.575 43.710 42.059 0.128 0.000 1.518 206 L HN -0.364 nan 8.230 nan 0.000 0.402 207 R N 0.855 121.363 120.500 0.013 0.000 2.267 207 R HA 0.561 4.902 4.340 0.001 0.000 0.319 207 R C -1.404 174.970 176.300 0.123 0.000 1.067 207 R CA -0.200 55.904 56.100 0.006 0.000 0.936 207 R CB 0.528 30.728 30.300 -0.167 0.000 1.006 207 R HN 0.618 nan 8.270 nan 0.000 0.452 208 D N 3.126 123.582 120.400 0.093 0.000 2.871 208 D HA 0.218 4.858 4.640 0.001 0.000 0.209 208 D C -2.658 173.596 176.300 -0.077 0.000 1.292 208 D CA -1.535 52.514 54.000 0.083 0.000 0.869 208 D CB 2.034 42.940 40.800 0.175 0.000 1.663 208 D HN 0.114 nan 8.370 nan 0.000 0.557 209 P HA 0.265 nan 4.420 nan 0.000 0.289 209 P C -0.922 176.329 177.300 -0.081 0.000 1.299 209 P CA -0.386 62.510 63.100 -0.339 0.000 0.766 209 P CB 1.092 32.309 31.700 -0.805 0.000 1.226 210 Q N -0.959 118.806 119.800 -0.058 0.000 2.456 210 Q HA 0.662 5.002 4.340 0.001 0.000 0.283 210 Q C -1.345 174.613 176.000 -0.071 0.000 1.084 210 Q CA -0.915 54.848 55.803 -0.067 0.000 0.801 210 Q CB 2.301 30.995 28.738 -0.074 0.000 1.434 210 Q HN 0.267 nan 8.270 nan 0.000 0.419 211 L N 1.901 123.071 121.223 -0.089 0.000 2.439 211 L HA 0.601 4.941 4.340 0.001 0.000 0.270 211 L C -1.821 175.047 176.870 -0.003 0.000 0.972 211 L CA -0.660 54.165 54.840 -0.025 0.000 0.836 211 L CB 1.878 43.920 42.059 -0.028 0.000 1.255 211 L HN 0.519 nan 8.230 nan 0.000 0.404 212 V N 5.649 125.563 119.914 -0.001 0.000 2.540 212 V HA 0.663 4.783 4.120 0.001 0.000 0.302 212 V C 0.229 176.337 176.094 0.022 0.000 1.035 212 V CA -0.573 61.718 62.300 -0.015 0.000 0.873 212 V CB 1.974 33.755 31.823 -0.070 0.000 0.992 212 V HN 0.577 nan 8.190 nan 0.000 0.428 216 T N -1.450 113.182 114.554 0.130 0.000 2.816 216 T HA 0.175 4.526 4.350 0.001 0.000 0.282 216 T C 1.599 176.322 174.700 0.037 0.000 0.993 216 T CA 0.173 62.304 62.100 0.052 0.000 0.994 216 T CB 1.114 69.966 68.868 -0.026 0.000 1.025 216 T HN 0.567 nan 8.240 nan 0.000 0.529 217 T N -0.750 113.810 114.554 0.010 0.000 2.699 217 T HA -0.202 4.149 4.350 0.001 0.000 0.268 217 T C 2.034 176.745 174.700 0.019 0.000 1.036 217 T CA 1.670 63.782 62.100 0.020 0.000 1.147 217 T CB -1.169 67.710 68.868 0.018 0.000 0.862 217 T HN 0.863 nan 8.240 nan 0.000 0.446 218 S N 0.750 116.455 115.700 0.010 0.000 2.650 218 S HA 0.417 4.887 4.470 0.001 0.000 0.219 218 S C 1.722 176.332 174.600 0.016 0.000 0.960 218 S CA 0.327 58.533 58.200 0.010 0.000 0.925 218 S CB -0.762 62.439 63.200 0.002 0.000 0.775 218 S HN 1.440 nan 8.310 nan 0.000 0.525 219 G N 0.858 109.672 108.800 0.024 0.000 2.132 219 G HA2 -0.209 3.751 3.960 0.001 0.000 0.234 219 G HA3 -0.209 3.751 3.960 0.001 0.000 0.234 219 G C -0.079 174.842 174.900 0.035 0.000 0.989 219 G CA -0.046 45.072 45.100 0.031 0.000 0.676 219 G HN 0.592 nan 8.290 nan 0.000 0.522 220 I N 0.891 121.482 120.570 0.036 0.000 2.471 220 I HA 0.158 4.328 4.170 0.001 0.000 0.286 220 I C 0.685 176.842 176.117 0.067 0.000 1.079 220 I CA -0.344 60.981 61.300 0.042 0.000 1.398 220 I CB 0.838 38.858 38.000 0.033 0.000 1.403 220 I HN 0.233 nan 8.210 nan 0.000 0.530 221 N N 7.052 125.790 118.700 0.063 0.000 2.434 221 N HA 0.511 5.251 4.740 0.001 0.000 0.272 221 N C -1.117 174.447 175.510 0.089 0.000 1.040 221 N CA -0.290 52.804 53.050 0.073 0.000 0.956 221 N CB 0.728 39.249 38.487 0.056 0.000 1.108 221 N HN 0.415 nan 8.380 nan 0.000 0.481 222 I N 3.364 123.997 120.570 0.104 0.000 2.447 222 I HA 0.307 4.477 4.170 0.001 0.000 0.287 222 I C -0.866 175.306 176.117 0.092 0.000 1.023 222 I CA -1.012 60.356 61.300 0.113 0.000 1.083 222 I CB 1.870 39.962 38.000 0.153 0.000 1.245 222 I HN 0.186 nan 8.210 nan 0.000 0.434 223 V N 7.108 127.087 119.914 0.109 0.000 2.417 223 V HA 0.502 4.623 4.120 0.001 0.000 0.291 223 V C -0.273 175.861 176.094 0.067 0.000 1.024 223 V CA -0.656 61.714 62.300 0.116 0.000 0.861 223 V CB 2.072 34.008 31.823 0.188 0.000 0.985 223 V HN 0.406 nan 8.190 nan 0.000 0.436 224 V N 4.183 124.115 119.914 0.030 0.000 2.525 224 V HA 0.395 4.516 4.120 0.001 0.000 0.299 224 V C -0.256 175.859 176.094 0.035 0.000 1.034 224 V CA -0.762 61.532 62.300 -0.010 0.000 0.863 224 V CB 1.862 33.696 31.823 0.019 0.000 0.999 224 V HN 0.917 nan 8.190 nan 0.000 0.423 225 E N 3.065 123.298 120.200 0.054 0.000 2.229 225 E HA 0.496 4.846 4.350 0.001 0.000 0.283 225 E C -0.998 175.757 176.600 0.258 0.000 1.030 225 E CA -0.327 56.179 56.400 0.176 0.000 0.836 225 E CB 1.945 31.836 29.700 0.318 0.000 1.068 225 E HN 0.471 nan 8.360 nan 0.000 0.401 226 V N 5.138 125.148 119.914 0.160 0.000 2.350 226 V HA 0.299 4.419 4.120 0.001 0.000 0.285 226 V C -0.991 175.158 176.094 0.093 0.000 1.014 226 V CA -0.696 61.696 62.300 0.152 0.000 0.831 226 V CB 0.747 32.617 31.823 0.078 0.000 1.000 226 V HN 0.542 nan 8.190 nan 0.000 0.433 227 F N 6.318 126.134 119.950 -0.223 0.000 2.771 227 F HA 0.448 4.976 4.527 0.002 0.000 0.365 227 F C 0.489 176.095 175.800 -0.324 0.000 1.169 227 F CA -1.310 56.436 58.000 -0.422 0.000 1.093 227 F CB 1.969 40.374 39.000 -0.992 0.000 1.363 227 F HN 0.313 nan 8.300 nan 0.000 0.496 228 V N 1.505 121.463 119.914 0.073 0.000 3.647 228 V HA 0.308 4.428 4.120 0.001 0.000 0.279 228 V C 0.042 176.005 176.094 -0.218 0.000 1.314 228 V CA 0.607 62.833 62.300 -0.124 0.000 1.125 228 V CB -0.520 31.191 31.823 -0.187 0.000 0.907 228 V HN 0.624 nan 8.190 nan 0.000 0.434 229 N N -0.080 118.458 118.700 -0.270 0.000 2.571 229 N HA 0.223 4.963 4.740 0.001 0.000 0.298 229 N C 1.030 176.051 175.510 -0.815 0.000 1.671 229 N CA 0.409 53.256 53.050 -0.338 0.000 0.900 229 N CB 0.591 39.021 38.487 -0.096 0.000 1.365 229 N HN 0.652 nan 8.380 nan 0.000 0.493 230 C N -0.293 118.269 119.300 -1.230 0.000 2.466 230 C HA 0.044 4.504 4.460 0.001 0.000 0.283 230 C C 1.418 176.039 174.990 -0.615 0.000 1.472 230 C CA 0.054 58.157 59.018 -1.525 0.000 1.765 230 C CB -0.432 26.572 27.740 -1.227 0.000 1.724 230 C HN 0.494 nan 8.230 nan 0.000 0.560 231 Q N -0.303 119.260 119.800 -0.396 0.000 3.595 231 Q HA -0.333 4.008 4.340 0.001 0.000 0.208 231 Q C 1.108 177.079 176.000 -0.049 0.000 2.563 231 Q CA 2.985 58.697 55.803 -0.152 0.000 0.537 231 Q CB -2.353 26.349 28.738 -0.059 0.000 0.475 231 Q HN 0.974 nan 8.270 nan 0.000 0.677 232 Y N -0.270 119.995 120.300 -0.059 0.000 2.519 232 Y HA 0.484 5.034 4.550 0.000 0.000 0.287 232 Y C 1.164 177.085 175.900 0.035 0.000 1.128 232 Y CA 1.087 59.189 58.100 0.003 0.000 1.282 232 Y CB 0.249 38.725 38.460 0.027 0.000 1.027 232 Y HN 0.386 nan 8.280 nan 0.000 0.551 233 G N -0.561 108.105 108.800 -0.224 0.000 2.356 233 G HA2 0.077 4.038 3.960 0.001 0.000 0.266 233 G HA3 0.077 4.038 3.960 0.001 0.000 0.266 233 G C -2.310 172.543 174.900 -0.079 0.000 1.312 233 G CA -0.802 44.271 45.100 -0.046 0.000 0.922 233 G HN 0.205 nan 8.290 nan 0.000 0.480 234 Y N 1.676 121.957 120.300 -0.032 0.000 2.331 234 Y HA 0.682 5.232 4.550 0.001 0.000 0.338 234 Y C -1.097 174.835 175.900 0.054 0.000 0.992 234 Y CA -0.775 57.347 58.100 0.036 0.000 1.121 234 Y CB 2.076 40.601 38.460 0.109 0.000 1.184 234 Y HN 0.544 nan 8.280 nan 0.000 0.469 235 D N 5.961 126.122 120.400 -0.399 0.000 2.764 235 D HA 0.353 4.993 4.640 0.001 0.000 0.227 235 D C -1.707 174.482 176.300 -0.184 0.000 1.347 235 D CA -0.266 53.645 54.000 -0.149 0.000 0.953 235 D CB 1.176 42.040 40.800 0.107 0.000 1.476 235 D HN 0.344 nan 8.370 nan 0.000 0.585 236 I N 3.748 124.236 120.570 -0.137 0.000 2.406 236 I HA 0.338 4.508 4.170 0.001 0.000 0.290 236 I C 0.016 176.141 176.117 0.014 0.000 0.999 236 I CA -0.427 60.836 61.300 -0.063 0.000 1.124 236 I CB 1.414 39.405 38.000 -0.015 0.000 1.289 236 I HN 0.433 nan 8.210 nan 0.000 0.441 237 H N 4.014 123.003 119.070 -0.135 0.000 2.622 237 H HA 0.527 5.083 4.556 0.000 0.000 0.363 237 H C -1.003 174.282 175.328 -0.072 0.000 1.151 237 H CA -0.568 55.412 56.048 -0.113 0.000 1.184 237 H CB 3.261 32.939 29.762 -0.140 0.000 1.643 237 H HN 0.593 nan 8.280 nan 0.000 0.531 238 C N 3.443 122.773 119.300 0.049 0.000 2.727 238 C HA 0.203 4.663 4.460 0.001 0.000 0.369 238 C C -1.528 173.490 174.990 0.046 0.000 1.067 238 C CA -0.664 58.387 59.018 0.056 0.000 1.273 238 C CB -0.075 27.712 27.740 0.079 0.000 1.778 238 C HN 0.740 nan 8.230 nan 0.000 0.467 239 D N 3.723 124.172 120.400 0.082 0.000 2.278 239 D HA 0.566 5.207 4.640 0.001 0.000 0.245 239 D C -0.670 175.678 176.300 0.081 0.000 1.052 239 D CA -0.087 53.962 54.000 0.080 0.000 0.834 239 D CB 2.380 43.249 40.800 0.116 0.000 1.194 239 D HN 0.354 nan 8.370 nan 0.000 0.481 240 V N 2.309 122.254 119.914 0.053 0.000 2.350 240 V HA 0.299 4.419 4.120 0.001 0.000 0.285 240 V C 0.209 176.322 176.094 0.032 0.000 1.014 240 V CA -0.586 61.741 62.300 0.045 0.000 0.831 240 V CB 1.601 33.442 31.823 0.030 0.000 1.000 240 V HN 0.476 nan 8.190 nan 0.000 0.433 241 T N 4.522 119.097 114.554 0.035 0.000 2.749 241 T HA 0.564 4.914 4.350 0.001 0.000 0.295 241 T C 0.620 175.328 174.700 0.014 0.000 0.936 241 T CA 0.017 62.130 62.100 0.022 0.000 1.060 241 T CB 1.285 70.166 68.868 0.022 0.000 0.904 241 T HN 0.877 nan 8.240 nan 0.000 0.500 242 G N 1.486 110.290 108.800 0.006 0.000 2.705 242 G HA2 0.371 4.331 3.960 0.001 0.000 0.299 242 G HA3 0.371 4.331 3.960 0.001 0.000 0.299 242 G C 0.584 175.484 174.900 -0.000 0.000 1.315 242 G CA -0.661 44.439 45.100 0.000 0.000 1.045 242 G HN 0.707 nan 8.290 nan 0.000 0.517 243 E N -0.590 119.608 120.200 -0.003 0.000 2.204 243 E HA -0.123 4.227 4.350 0.001 0.000 0.195 243 E C 1.445 178.043 176.600 -0.003 0.000 0.990 243 E CA 1.361 57.760 56.400 -0.003 0.000 0.821 243 E CB 0.032 29.730 29.700 -0.004 0.000 0.750 243 E HN 0.595 nan 8.360 nan 0.000 0.477 244 K N -1.317 119.080 120.400 -0.004 0.000 2.533 244 K HA 0.349 4.670 4.320 0.001 0.000 0.202 244 K C 0.260 176.857 176.600 -0.004 0.000 1.096 244 K CA -0.053 56.232 56.287 -0.004 0.000 1.056 244 K CB 1.514 34.011 32.500 -0.005 0.000 0.890 244 K HN 0.061 nan 8.250 nan 0.000 0.552 248 E N 0.933 121.123 120.200 -0.016 0.000 2.210 248 E HA 0.492 4.842 4.350 0.001 0.000 0.266 248 E C -0.864 175.699 176.600 -0.061 0.000 0.883 248 E CA -0.981 55.404 56.400 -0.025 0.000 0.761 248 E CB 2.579 32.265 29.700 -0.024 0.000 1.156 248 E HN 0.634 nan 8.360 nan 0.000 0.412 249 L N 5.022 126.190 121.223 -0.092 0.000 2.453 249 L HA 0.213 4.553 4.340 0.001 0.000 0.272 249 L C -2.087 174.689 176.870 -0.157 0.000 1.182 249 L CA -0.855 53.883 54.840 -0.169 0.000 0.858 249 L CB 0.135 42.031 42.059 -0.272 0.000 1.120 249 L HN 0.398 nan 8.230 nan 0.000 0.474 250 P HA 0.199 nan 4.420 nan 0.000 0.274 250 P C -0.707 176.504 177.300 -0.148 0.000 1.256 250 P CA -0.458 62.569 63.100 -0.121 0.000 0.795 250 P CB 0.954 32.605 31.700 -0.082 0.000 1.038 251 T N -1.077 113.394 114.554 -0.139 0.000 2.768 251 T HA 0.346 4.697 4.350 0.001 0.000 0.268 251 T C -0.576 174.065 174.700 -0.098 0.000 0.969 251 T CA -0.765 61.250 62.100 -0.141 0.000 1.008 251 T CB 0.619 69.383 68.868 -0.173 0.000 1.371 251 T HN 0.092 nan 8.240 nan 0.000 0.587 252 V N 2.448 122.309 119.914 -0.088 0.000 2.488 252 V HA 0.532 4.652 4.120 0.001 0.000 0.277 252 V C 0.884 176.947 176.094 -0.051 0.000 1.046 252 V CA -0.674 61.588 62.300 -0.064 0.000 0.986 252 V CB 0.359 32.147 31.823 -0.059 0.000 0.989 252 V HN 1.023 nan 8.190 nan 0.000 0.475 253 A N 4.665 127.461 122.820 -0.040 0.000 2.531 253 A HA 0.469 4.789 4.320 0.001 0.000 0.236 253 A C 0.475 178.041 177.584 -0.030 0.000 1.062 253 A CA 0.436 52.453 52.037 -0.033 0.000 0.760 253 A CB 0.317 19.305 19.000 -0.021 0.000 0.995 253 A HN 0.934 nan 8.150 nan 0.000 0.501 254 S N 0.901 116.581 115.700 -0.035 0.000 2.541 254 S HA 0.650 5.120 4.470 0.001 0.000 0.280 254 S C -0.063 174.520 174.600 -0.027 0.000 1.112 254 S CA -0.072 58.109 58.200 -0.031 0.000 0.925 254 S CB 1.265 64.440 63.200 -0.040 0.000 1.067 254 S HN 1.968 nan 8.310 nan 0.000 0.479 255 A N 2.610 125.421 122.820 -0.014 0.000 2.520 255 A HA 0.579 4.899 4.320 0.001 0.000 0.235 255 A C 0.589 178.164 177.584 -0.015 0.000 1.065 255 A CA 0.379 52.414 52.037 -0.003 0.000 0.764 255 A CB -0.406 18.598 19.000 0.006 0.000 1.002 255 A HN 1.446 nan 8.150 nan 0.000 0.502 256 A N 1.812 124.635 122.820 0.006 0.000 2.324 256 A HA 0.640 4.960 4.320 0.001 0.000 0.330 256 A C -0.456 177.180 177.584 0.086 0.000 1.165 256 A CA -0.476 51.557 52.037 -0.007 0.000 0.813 256 A CB 1.027 20.021 19.000 -0.010 0.000 1.197 256 A HN 1.109 nan 8.150 nan 0.000 0.484 257 V N 2.684 122.647 119.914 0.081 0.000 2.495 257 V HA 0.448 4.568 4.120 0.001 0.000 0.298 257 V C -0.005 176.216 176.094 0.211 0.000 1.031 257 V CA -0.622 61.749 62.300 0.118 0.000 0.871 257 V CB 1.629 33.486 31.823 0.057 0.000 0.988 257 V HN 0.931 nan 8.190 nan 0.000 0.432 258 R N 3.671 124.272 120.500 0.170 0.000 2.255 258 R HA 0.718 5.058 4.340 0.001 0.000 0.326 258 R C -0.597 175.745 176.300 0.070 0.000 0.986 258 R CA -0.625 55.552 56.100 0.129 0.000 0.847 258 R CB 1.516 31.832 30.300 0.026 0.000 1.111 258 R HN 0.636 nan 8.270 nan 0.000 0.452 259 K N 1.123 121.561 120.400 0.064 0.000 2.557 259 K HA 0.332 4.652 4.320 0.001 0.000 0.257 259 K C -1.066 175.555 176.600 0.035 0.000 0.933 259 K CA -0.302 56.010 56.287 0.041 0.000 0.820 259 K CB 1.799 34.322 32.500 0.038 0.000 1.330 259 K HN 0.648 nan 8.250 nan 0.000 0.432 260 A N 2.906 125.740 122.820 0.024 0.000 2.560 260 A HA -0.027 4.294 4.320 0.001 0.000 0.299 260 A C 0.816 178.414 177.584 0.023 0.000 1.484 260 A CA 1.693 53.742 52.037 0.020 0.000 0.749 260 A CB -2.306 16.705 19.000 0.019 0.000 1.072 260 A HN 2.202 nan 8.150 nan 0.000 0.426 261 A N -2.073 120.761 122.820 0.023 0.000 2.847 261 A HA -0.168 4.152 4.320 0.001 0.000 0.263 261 A C 0.312 177.920 177.584 0.040 0.000 1.391 261 A CA 2.201 54.253 52.037 0.025 0.000 0.866 261 A CB -1.416 17.594 19.000 0.018 0.000 1.057 261 A HN 1.450 nan 8.150 nan 0.000 0.673 262 K N -1.340 119.094 120.400 0.058 0.000 2.464 262 K HA 0.569 4.889 4.320 0.001 0.000 0.253 262 K C -1.376 175.319 176.600 0.158 0.000 0.933 262 K CA -0.566 55.772 56.287 0.085 0.000 0.801 262 K CB 1.861 34.394 32.500 0.055 0.000 1.271 262 K HN 0.374 nan 8.250 nan 0.000 0.430 263 Y N 1.584 121.882 120.300 -0.004 0.000 2.328 263 Y HA 0.428 4.978 4.550 0.001 0.000 0.336 263 Y C -0.673 175.223 175.900 -0.006 0.000 0.960 263 Y CA -0.807 57.290 58.100 -0.004 0.000 1.134 263 Y CB 1.048 39.505 38.460 -0.005 0.000 1.166 263 Y HN 0.663 nan 8.280 nan 0.000 0.464 264 S N 3.195 118.783 115.700 -0.186 0.000 2.570 264 S HA 0.880 5.350 4.470 0.001 0.000 0.270 264 S C -0.822 173.645 174.600 -0.222 0.000 1.149 264 S CA -0.458 57.614 58.200 -0.214 0.000 0.837 264 S CB 1.823 64.979 63.200 -0.072 0.000 1.124 264 S HN 0.821 nan 8.310 nan 0.000 0.465 265 T N -1.226 113.218 114.554 -0.182 0.000 2.864 265 T HA 0.634 4.984 4.350 0.001 0.000 0.289 265 T C -1.391 173.269 174.700 -0.067 0.000 1.082 265 T CA -0.863 61.162 62.100 -0.124 0.000 1.009 265 T CB 1.255 70.037 68.868 -0.144 0.000 1.234 265 T HN 0.589 nan 8.240 nan 0.000 0.526 266 D N 0.530 120.906 120.400 -0.039 0.000 2.264 266 D HA 0.430 5.070 4.640 0.001 0.000 0.249 266 D C -0.198 176.106 176.300 0.006 0.000 1.070 266 D CA -0.153 53.841 54.000 -0.009 0.000 0.912 266 D CB 1.408 42.207 40.800 -0.001 0.000 1.193 266 D HN 0.460 nan 8.370 nan 0.000 0.427 267 I N 1.938 122.535 120.570 0.045 0.000 2.441 267 I HA 0.108 4.278 4.170 0.001 0.000 0.295 267 I C 0.071 176.241 176.117 0.088 0.000 0.994 267 I CA -0.990 60.362 61.300 0.086 0.000 1.144 267 I CB 1.523 39.633 38.000 0.183 0.000 1.314 267 I HN 0.040 nan 8.210 nan 0.000 0.445 268 L N 5.800 127.072 121.223 0.082 0.000 2.483 268 L HA 0.043 4.383 4.340 0.001 0.000 0.275 268 L C 0.809 177.755 176.870 0.126 0.000 1.220 268 L CA 0.838 55.729 54.840 0.085 0.000 0.833 268 L CB 1.059 43.171 42.059 0.089 0.000 1.102 268 L HN 0.454 nan 8.230 nan 0.000 0.490 269 V N -0.370 119.601 119.914 0.096 0.000 3.090 269 V HA 0.136 4.256 4.120 0.001 0.000 0.237 269 V C -0.020 176.130 176.094 0.094 0.000 1.209 269 V CA 0.053 62.413 62.300 0.100 0.000 1.209 269 V CB 0.245 32.105 31.823 0.061 0.000 0.971 269 V HN 0.803 nan 8.190 nan 0.000 0.477 270 D N 1.257 121.669 120.400 0.020 0.000 2.336 270 D HA 0.001 4.642 4.640 0.001 0.000 0.249 270 D C 1.346 177.549 176.300 -0.162 0.000 1.213 270 D CA -0.603 53.354 54.000 -0.071 0.000 0.870 270 D CB 0.466 41.189 40.800 -0.128 0.000 1.076 270 D HN 0.446 nan 8.370 nan 0.000 0.483 271 W N 4.734 125.826 121.300 -0.346 0.000 2.331 271 W HA -0.199 4.460 4.660 -0.001 0.000 0.291 271 W C 0.632 176.873 176.519 -0.463 0.000 1.214 271 W CA 0.456 57.278 57.345 -0.872 0.000 1.228 271 W CB -0.542 28.328 29.460 -0.982 0.000 1.135 271 W HN 0.348 nan 8.180 nan 0.000 0.537 272 K N 0.408 120.222 120.400 -0.977 0.000 2.283 272 K HA -0.148 4.172 4.320 0.001 0.000 0.202 272 K C 2.167 178.600 176.600 -0.278 0.000 1.048 272 K CA 1.227 57.036 56.287 -0.797 0.000 0.948 272 K CB -0.221 31.729 32.500 -0.917 0.000 0.742 272 K HN 0.079 nan 8.250 nan 0.000 0.458 273 Q N 0.609 120.268 119.800 -0.235 0.000 2.224 273 Q HA -0.109 4.231 4.340 0.001 0.000 0.203 273 Q C 2.010 177.946 176.000 -0.108 0.000 0.970 273 Q CA 1.065 56.796 55.803 -0.120 0.000 0.865 273 Q CB -0.047 28.634 28.738 -0.095 0.000 0.922 273 Q HN 0.133 nan 8.270 nan 0.000 0.445 274 R N -0.007 120.397 120.500 -0.159 0.000 2.075 274 R HA -0.075 4.266 4.340 0.001 0.000 0.232 274 R C 0.829 176.818 176.300 -0.518 0.000 1.126 274 R CA 1.375 57.270 56.100 -0.342 0.000 0.963 274 R CB -0.209 29.868 30.300 -0.370 0.000 0.858 274 R HN 0.144 nan 8.270 nan 0.000 0.435 275 F N -0.861 119.108 119.950 0.032 0.000 2.698 275 F HA 0.282 4.809 4.527 0.001 0.000 0.304 275 F C 1.192 176.862 175.800 -0.215 0.000 1.108 275 F CA -0.892 57.064 58.000 -0.073 0.000 1.263 275 F CB -0.242 38.694 39.000 -0.106 0.000 1.013 275 F HN -0.076 nan 8.300 nan 0.000 0.532 276 I N 0.951 121.552 120.570 0.051 0.000 2.143 276 I HA -0.368 3.803 4.170 0.001 0.000 0.245 276 I C 2.089 178.282 176.117 0.127 0.000 1.068 276 I CA 2.030 63.418 61.300 0.146 0.000 1.326 276 I CB -0.174 37.887 38.000 0.103 0.000 1.028 276 I HN 0.086 nan 8.210 nan 0.000 0.412 277 D N 0.475 120.922 120.400 0.077 0.000 2.144 277 D HA -0.136 4.505 4.640 0.001 0.000 0.199 277 D C 2.215 178.556 176.300 0.067 0.000 0.984 277 D CA 1.499 55.550 54.000 0.084 0.000 0.834 277 D CB -0.287 40.560 40.800 0.078 0.000 0.955 277 D HN 0.529 nan 8.370 nan 0.000 0.465 278 A N 0.481 123.316 122.820 0.025 0.000 2.024 278 A HA -0.222 4.098 4.320 0.001 0.000 0.220 278 A C 1.870 179.401 177.584 -0.088 0.000 1.164 278 A CA 1.091 53.126 52.037 -0.005 0.000 0.643 278 A CB -0.913 18.094 19.000 0.011 0.000 0.806 278 A HN 0.205 nan 8.150 nan 0.000 0.451 279 Y N 0.888 121.241 120.300 0.088 0.000 2.097 279 Y HA -0.230 4.321 4.550 0.001 0.000 0.282 279 Y C 2.322 178.220 175.900 -0.003 0.000 1.152 279 Y CA 1.331 59.446 58.100 0.025 0.000 1.136 279 Y CB -0.723 37.842 38.460 0.174 0.000 0.975 279 Y HN 0.338 nan 8.280 nan 0.000 0.498 280 D N 0.002 120.531 120.400 0.214 0.000 2.097 280 D HA -0.169 4.472 4.640 0.001 0.000 0.195 280 D C 2.306 178.642 176.300 0.060 0.000 0.989 280 D CA 1.563 55.650 54.000 0.145 0.000 0.827 280 D CB -0.483 40.382 40.800 0.108 0.000 0.966 280 D HN 0.339 nan 8.370 nan 0.000 0.456 281 I N 1.481 122.054 120.570 0.005 0.000 2.226 281 I HA -0.246 3.924 4.170 0.001 0.000 0.245 281 I C 2.655 178.579 176.117 -0.321 0.000 1.100 281 I CA 1.100 62.372 61.300 -0.047 0.000 1.374 281 I CB -0.387 37.645 38.000 0.053 0.000 1.057 281 I HN 0.105 nan 8.210 nan 0.000 0.413 282 E N 1.471 121.314 120.200 -0.594 0.000 2.051 282 E HA -0.253 4.097 4.350 0.001 0.000 0.192 282 E C 2.163 178.443 176.600 -0.534 0.000 0.991 282 E CA 1.586 57.294 56.400 -1.153 0.000 0.799 282 E CB -0.558 28.625 29.700 -0.863 0.000 0.748 282 E HN 0.347 nan 8.360 nan 0.000 0.449 283 F N 1.327 121.106 119.950 -0.285 0.000 2.186 283 F HA -0.077 4.450 4.527 -0.000 0.000 0.299 283 F C 2.698 178.579 175.800 0.135 0.000 1.090 283 F CA 1.367 59.293 58.000 -0.124 0.000 1.307 283 F CB -0.571 38.330 39.000 -0.165 0.000 1.019 283 F HN 0.108 nan 8.300 nan 0.000 0.489 284 Q N 0.662 120.596 119.800 0.223 0.000 2.084 284 Q HA -0.224 4.117 4.340 0.001 0.000 0.202 284 Q C 1.813 177.911 176.000 0.163 0.000 0.978 284 Q CA 2.104 58.016 55.803 0.183 0.000 0.844 284 Q CB -0.584 28.213 28.738 0.099 0.000 0.898 284 Q HN 0.394 nan 8.270 nan 0.000 0.426 285 D N -1.236 119.221 120.400 0.096 0.000 2.097 285 D HA -0.184 4.456 4.640 0.001 0.000 0.195 285 D C 1.561 177.952 176.300 0.152 0.000 0.989 285 D CA 1.196 55.276 54.000 0.132 0.000 0.827 285 D CB -0.343 40.574 40.800 0.194 0.000 0.966 285 D HN 0.322 nan 8.370 nan 0.000 0.456 286 F N -0.159 119.793 119.950 0.003 0.000 2.069 286 F HA -0.138 4.390 4.527 0.001 0.000 0.298 286 F C 1.852 177.557 175.800 -0.158 0.000 1.113 286 F CA 1.482 59.441 58.000 -0.068 0.000 1.214 286 F CB -0.578 38.373 39.000 -0.081 0.000 0.978 286 F HN -0.041 nan 8.300 nan 0.000 0.474 287 F N 0.751 120.768 119.950 0.111 0.000 2.234 287 F HA -0.146 4.381 4.527 0.000 0.000 0.299 287 F C 2.277 178.020 175.800 -0.094 0.000 1.087 287 F CA 1.391 59.363 58.000 -0.047 0.000 1.340 287 F CB -0.824 38.203 39.000 0.046 0.000 1.031 287 F HN -0.017 nan 8.300 nan 0.000 0.500 288 D N 0.055 120.517 120.400 0.103 0.000 2.084 288 D HA -0.125 4.515 4.640 0.001 0.000 0.194 288 D C 2.362 178.646 176.300 -0.026 0.000 0.990 288 D CA 1.155 55.182 54.000 0.045 0.000 0.826 288 D CB -0.379 40.457 40.800 0.060 0.000 0.971 288 D HN 0.206 nan 8.370 nan 0.000 0.453 289 R N 0.061 120.524 120.500 -0.062 0.000 2.083 289 R HA -0.137 4.203 4.340 0.001 0.000 0.237 289 R C 2.296 178.475 176.300 -0.202 0.000 1.137 289 R CA 0.705 56.739 56.100 -0.109 0.000 0.951 289 R CB -0.604 29.635 30.300 -0.101 0.000 0.851 289 R HN 0.147 nan 8.270 nan 0.000 0.434 290 L N 1.697 122.707 121.223 -0.354 0.000 2.012 290 L HA -0.176 4.165 4.340 0.001 0.000 0.210 290 L C 1.871 178.593 176.870 -0.247 0.000 1.073 290 L CA 1.675 56.237 54.840 -0.464 0.000 0.748 290 L CB -0.853 40.769 42.059 -0.729 0.000 0.891 290 L HN 0.193 nan 8.230 nan 0.000 0.431 291 N N -0.668 117.957 118.700 -0.125 0.000 2.309 291 N HA -0.058 4.682 4.740 0.001 0.000 0.182 291 N C 1.639 177.119 175.510 -0.050 0.000 1.018 291 N CA 1.149 54.167 53.050 -0.054 0.000 0.876 291 N CB -0.041 38.445 38.487 -0.001 0.000 0.972 291 N HN 0.351 nan 8.380 nan 0.000 0.434 292 A N 0.220 123.005 122.820 -0.058 0.000 2.206 292 A HA 0.289 4.609 4.320 0.001 0.000 0.211 292 A C 1.377 178.933 177.584 -0.048 0.000 1.158 292 A CA 0.872 52.885 52.037 -0.041 0.000 0.761 292 A CB -0.400 18.581 19.000 -0.031 0.000 0.801 292 A HN 0.298 nan 8.150 nan 0.000 0.473 293 G N -1.176 107.578 108.800 -0.077 0.000 2.212 293 G HA2 -0.183 3.777 3.960 0.001 0.000 0.255 293 G HA3 -0.183 3.777 3.960 0.001 0.000 0.255 293 G C -0.168 174.694 174.900 -0.064 0.000 1.062 293 G CA 0.399 45.458 45.100 -0.068 0.000 0.815 293 G HN 0.461 nan 8.290 nan 0.000 0.497 294 L N 0.436 121.601 121.223 -0.097 0.000 2.333 294 L HA 0.619 4.959 4.340 0.001 0.000 0.269 294 L C -1.708 175.098 176.870 -0.107 0.000 1.010 294 L CA -2.603 52.193 54.840 -0.074 0.000 0.818 294 L CB 2.295 44.321 42.059 -0.055 0.000 1.306 294 L HN -0.040 nan 8.230 nan 0.000 0.430 295 P HA 0.220 nan 4.420 nan 0.000 0.274 295 P C -2.694 174.588 177.300 -0.031 0.000 1.237 295 P CA -1.457 61.640 63.100 -0.005 0.000 0.793 295 P CB -0.275 31.436 31.700 0.017 0.000 0.977 296 P HA 0.087 nan 4.420 nan 0.000 0.269 296 P C -0.030 177.345 177.300 0.124 0.000 1.217 296 P CA 0.166 63.310 63.100 0.074 0.000 0.783 296 P CB 0.107 31.982 31.700 0.292 0.000 0.898 297 A N 1.206 124.123 122.820 0.162 0.000 2.571 297 A HA 0.508 4.828 4.320 0.001 0.000 0.274 297 A C 0.908 178.597 177.584 0.176 0.000 1.196 297 A CA 0.246 52.372 52.037 0.148 0.000 0.957 297 A CB -0.362 18.713 19.000 0.124 0.000 1.150 297 A HN 0.591 nan 8.150 nan 0.000 0.539 298 G N 0.156 109.091 108.800 0.224 0.000 2.531 298 G HA2 0.525 4.485 3.960 0.001 0.000 0.281 298 G HA3 0.525 4.485 3.960 0.001 0.000 0.281 298 G C -2.804 172.163 174.900 0.112 0.000 1.382 298 G CA -1.810 43.407 45.100 0.194 0.000 1.045 298 G HN 0.078 nan 8.290 nan 0.000 0.533 299 P HA 0.087 nan 4.420 nan 0.000 0.261 299 P C 0.489 177.849 177.300 0.100 0.000 1.173 299 P CA 0.273 63.426 63.100 0.089 0.000 0.760 299 P CB 0.302 32.092 31.700 0.149 0.000 0.783 300 T N -0.887 113.760 114.554 0.154 0.000 2.897 300 T HA 0.240 4.590 4.350 0.001 0.000 0.278 300 T C 1.389 176.147 174.700 0.096 0.000 0.981 300 T CA -0.457 61.750 62.100 0.178 0.000 0.973 300 T CB 0.424 69.478 68.868 0.309 0.000 1.092 300 T HN 0.140 nan 8.240 nan 0.000 0.543 301 S N -0.353 115.407 115.700 0.098 0.000 2.392 301 S HA -0.135 4.335 4.470 0.001 0.000 0.232 301 S C 1.459 175.998 174.600 -0.101 0.000 1.041 301 S CA 1.350 59.558 58.200 0.012 0.000 1.026 301 S CB -0.710 62.558 63.200 0.113 0.000 0.845 301 S HN 0.770 nan 8.310 nan 0.000 0.465 302 W N 2.606 123.556 121.300 -0.582 0.000 2.381 302 W HA -0.138 4.523 4.660 0.001 0.000 0.301 302 W C 1.225 177.686 176.519 -0.096 0.000 1.205 302 W CA 1.314 58.387 57.345 -0.453 0.000 1.285 302 W CB -0.293 28.772 29.460 -0.659 0.000 1.133 302 W HN 0.305 nan 8.180 nan 0.000 0.521 303 D N -0.121 120.266 120.400 -0.023 0.000 2.178 303 D HA -0.135 4.506 4.640 0.001 0.000 0.201 303 D C 2.246 178.523 176.300 -0.038 0.000 0.980 303 D CA 1.812 55.795 54.000 -0.028 0.000 0.842 303 D CB -0.783 40.107 40.800 0.150 0.000 0.948 303 D HN 0.288 nan 8.370 nan 0.000 0.472 304 G N -0.241 108.583 108.800 0.040 0.000 2.403 304 G HA2 -0.274 3.686 3.960 0.001 0.000 0.216 304 G HA3 -0.274 3.686 3.960 0.001 0.000 0.216 304 G C 1.540 176.420 174.900 -0.034 0.000 1.154 304 G CA 0.314 45.466 45.100 0.087 0.000 0.784 304 G HN 0.281 nan 8.290 nan 0.000 0.538 305 Y N 1.228 121.370 120.300 -0.263 0.000 2.133 305 Y HA -0.036 4.515 4.550 0.001 0.000 0.287 305 Y C 2.620 178.248 175.900 -0.453 0.000 1.134 305 Y CA 1.328 59.216 58.100 -0.354 0.000 1.133 305 Y CB -0.270 37.900 38.460 -0.484 0.000 0.987 305 Y HN 0.087 nan 8.280 nan 0.000 0.502 306 L N -0.069 120.872 121.223 -0.470 0.000 2.021 306 L HA -0.334 4.007 4.340 0.001 0.000 0.215 306 L C 2.771 179.444 176.870 -0.328 0.000 1.074 306 L CA 1.516 56.068 54.840 -0.481 0.000 0.760 306 L CB -1.141 40.551 42.059 -0.612 0.000 0.889 306 L HN 0.389 nan 8.230 nan 0.000 0.433 307 A N -0.268 122.401 122.820 -0.253 0.000 1.898 307 A HA -0.093 4.228 4.320 0.001 0.000 0.216 307 A C 2.566 180.074 177.584 -0.126 0.000 1.181 307 A CA 1.535 53.477 52.037 -0.159 0.000 0.620 307 A CB -0.728 18.213 19.000 -0.097 0.000 0.819 307 A HN 0.396 nan 8.150 nan 0.000 0.442 308 A N -0.425 122.306 122.820 -0.150 0.000 1.873 308 A HA -0.110 4.210 4.320 0.001 0.000 0.218 308 A C 2.255 179.716 177.584 -0.205 0.000 1.193 308 A CA 2.110 54.051 52.037 -0.161 0.000 0.629 308 A CB -1.129 17.738 19.000 -0.223 0.000 0.826 308 A HN 0.434 nan 8.150 nan 0.000 0.447 309 V N -0.364 119.340 119.914 -0.351 0.000 2.343 309 V HA -0.218 3.902 4.120 0.001 0.000 0.247 309 V C 2.763 178.751 176.094 -0.177 0.000 1.051 309 V CA 2.474 64.591 62.300 -0.305 0.000 1.036 309 V CB -1.143 30.434 31.823 -0.409 0.000 0.654 309 V HN 0.651 nan 8.190 nan 0.000 0.451 310 T N 0.302 114.757 114.554 -0.164 0.000 2.777 310 T HA -0.116 4.235 4.350 0.001 0.000 0.266 310 T C 2.060 176.662 174.700 -0.164 0.000 1.040 310 T CA 1.474 63.487 62.100 -0.144 0.000 1.141 310 T CB -0.406 68.385 68.868 -0.129 0.000 0.868 310 T HN 0.557 nan 8.240 nan 0.000 0.444 311 A N 1.606 124.346 122.820 -0.133 0.000 1.902 311 A HA -0.165 4.156 4.320 0.001 0.000 0.217 311 A C 2.057 179.556 177.584 -0.141 0.000 1.181 311 A CA 2.134 54.093 52.037 -0.131 0.000 0.623 311 A CB -0.895 18.098 19.000 -0.011 0.000 0.818 311 A HN 0.576 nan 8.150 nan 0.000 0.443 312 D N -0.423 119.942 120.400 -0.058 0.000 2.144 312 D HA -0.034 4.606 4.640 0.001 0.000 0.199 312 D C 1.965 178.213 176.300 -0.087 0.000 0.984 312 D CA 1.503 55.482 54.000 -0.034 0.000 0.834 312 D CB -0.142 40.641 40.800 -0.029 0.000 0.955 312 D HN 0.356 nan 8.370 nan 0.000 0.465 313 A N -0.506 122.252 122.820 -0.104 0.000 1.930 313 A HA -0.113 4.207 4.320 0.001 0.000 0.217 313 A C 2.482 179.989 177.584 -0.127 0.000 1.175 313 A CA 1.191 53.168 52.037 -0.101 0.000 0.627 313 A CB -0.874 18.071 19.000 -0.092 0.000 0.815 313 A HN 0.510 nan 8.150 nan 0.000 0.443 314 C N -1.261 117.938 119.300 -0.168 0.000 2.429 314 C HA -0.063 4.398 4.460 0.001 0.000 0.277 314 C C 2.721 177.594 174.990 -0.194 0.000 1.262 314 C CA 1.075 59.977 59.018 -0.194 0.000 1.733 314 C CB -1.185 26.418 27.740 -0.228 0.000 2.010 314 C HN 0.458 nan 8.230 nan 0.000 0.483 315 V N 1.247 121.022 119.914 -0.231 0.000 2.407 315 V HA -0.187 3.933 4.120 0.001 0.000 0.248 315 V C 2.525 178.556 176.094 -0.105 0.000 1.055 315 V CA 2.081 64.253 62.300 -0.213 0.000 1.049 315 V CB -0.607 31.032 31.823 -0.307 0.000 0.662 315 V HN 0.461 nan 8.190 nan 0.000 0.455 316 K N 0.604 120.951 120.400 -0.088 0.000 2.097 316 K HA -0.146 4.174 4.320 0.001 0.000 0.206 316 K C 2.417 178.983 176.600 -0.055 0.000 1.049 316 K CA 1.861 58.114 56.287 -0.056 0.000 0.933 316 K CB -0.720 31.749 32.500 -0.050 0.000 0.717 316 K HN 0.367 nan 8.250 nan 0.000 0.442 317 S N -0.123 115.528 115.700 -0.082 0.000 2.383 317 S HA -0.141 4.329 4.470 0.001 0.000 0.227 317 S C 1.808 176.373 174.600 -0.058 0.000 1.026 317 S CA 1.100 59.244 58.200 -0.093 0.000 0.981 317 S CB -0.195 62.921 63.200 -0.140 0.000 0.818 317 S HN 0.450 nan 8.310 nan 0.000 0.472 318 Q N 0.451 120.234 119.800 -0.029 0.000 2.045 318 Q HA -0.217 4.124 4.340 0.001 0.000 0.206 318 Q C 2.191 178.300 176.000 0.181 0.000 0.991 318 Q CA 2.147 58.051 55.803 0.168 0.000 0.851 318 Q CB -0.324 28.521 28.738 0.179 0.000 0.911 318 Q HN 0.700 nan 8.270 nan 0.000 0.418 319 E N -0.207 120.028 120.200 0.059 0.000 2.072 319 E HA -0.144 4.207 4.350 0.001 0.000 0.191 319 E C 2.097 178.705 176.600 0.013 0.000 0.985 319 E CA 1.675 58.089 56.400 0.023 0.000 0.801 319 E CB -0.064 29.635 29.700 -0.002 0.000 0.750 319 E HN 0.492 nan 8.360 nan 0.000 0.452 320 T N -3.215 111.340 114.554 0.001 0.000 3.054 320 T HA 0.206 4.557 4.350 0.001 0.000 0.259 320 T C 1.698 176.390 174.700 -0.013 0.000 1.092 320 T CA 0.473 62.566 62.100 -0.012 0.000 1.121 320 T CB 0.420 69.273 68.868 -0.026 0.000 0.912 320 T HN 0.308 nan 8.240 nan 0.000 0.489 321 G N 1.440 110.237 108.800 -0.006 0.000 2.162 321 G HA2 -0.244 3.716 3.960 0.001 0.000 0.260 321 G HA3 -0.244 3.716 3.960 0.001 0.000 0.260 321 G C -0.181 174.663 174.900 -0.094 0.000 0.976 321 G CA 0.128 45.210 45.100 -0.030 0.000 0.655 321 G HN 0.721 nan 8.290 nan 0.000 0.533 322 N N -0.315 118.331 118.700 -0.089 0.000 2.404 322 N HA 0.567 5.307 4.740 0.001 0.000 0.297 322 N C -0.106 175.332 175.510 -0.121 0.000 1.163 322 N CA -0.570 52.420 53.050 -0.100 0.000 0.864 322 N CB 0.982 39.432 38.487 -0.063 0.000 1.247 322 N HN 0.028 nan 8.380 nan 0.000 0.510 323 T N 1.777 116.261 114.554 -0.116 0.000 2.934 323 T HA 0.008 4.358 4.350 0.001 0.000 0.306 323 T C -0.224 174.436 174.700 -0.066 0.000 1.042 323 T CA 0.384 62.430 62.100 -0.091 0.000 1.145 323 T CB 0.127 68.958 68.868 -0.062 0.000 0.982 323 T HN 0.303 nan 8.240 nan 0.000 0.544 324 E N 1.943 122.105 120.200 -0.065 0.000 2.277 324 E HA 0.420 4.770 4.350 0.001 0.000 0.266 324 E C -0.299 176.280 176.600 -0.035 0.000 0.901 324 E CA -0.866 55.504 56.400 -0.050 0.000 0.782 324 E CB 1.711 31.373 29.700 -0.062 0.000 1.228 324 E HN 0.320 nan 8.360 nan 0.000 0.424 325 I N 1.664 122.221 120.570 -0.022 0.000 2.396 325 I HA 0.171 4.341 4.170 0.001 0.000 0.292 325 I C 0.267 176.381 176.117 -0.005 0.000 0.999 325 I CA -0.829 60.468 61.300 -0.005 0.000 1.310 325 I CB 1.044 39.047 38.000 0.003 0.000 1.404 325 I HN 0.141 nan 8.210 nan 0.000 0.496 326 V N 6.153 126.073 119.914 0.011 0.000 2.408 326 V HA 0.167 4.287 4.120 0.001 0.000 0.267 326 V C 0.528 176.640 176.094 0.030 0.000 1.047 326 V CA -0.562 61.746 62.300 0.013 0.000 0.937 326 V CB 0.818 32.667 31.823 0.042 0.000 0.999 326 V HN 0.719 nan 8.190 nan 0.000 0.472 327 E N 5.919 126.134 120.200 0.024 0.000 2.109 327 E HA 0.597 4.947 4.350 0.001 0.000 0.278 327 E C -1.424 175.229 176.600 0.087 0.000 0.954 327 E CA -0.510 55.920 56.400 0.050 0.000 0.779 327 E CB 0.931 30.655 29.700 0.040 0.000 1.093 327 E HN 0.635 nan 8.360 nan 0.000 0.401 328 L N 5.445 126.746 121.223 0.129 0.000 2.408 328 L HA 0.528 4.868 4.340 0.001 0.000 0.268 328 L C -2.087 174.927 176.870 0.239 0.000 0.986 328 L CA -2.204 52.770 54.840 0.224 0.000 0.820 328 L CB 1.646 43.843 42.059 0.230 0.000 1.303 328 L HN 0.545 nan 8.230 nan 0.000 0.411 329 P HA 0.158 nan 4.420 nan 0.000 0.271 329 P C -0.446 177.001 177.300 0.246 0.000 1.244 329 P CA -0.468 62.767 63.100 0.225 0.000 0.793 329 P CB 0.437 32.249 31.700 0.186 0.000 0.984 330 S N 0.001 115.751 115.700 0.083 0.000 2.549 330 S HA 0.024 4.494 4.470 0.001 0.000 0.286 330 S C 0.390 174.832 174.600 -0.263 0.000 1.314 330 S CA -0.292 57.896 58.200 -0.020 0.000 1.062 330 S CB -0.112 63.061 63.200 -0.045 0.000 0.865 330 S HN 0.320 nan 8.310 nan 0.000 0.498 331 K N 3.897 124.067 120.400 -0.382 0.000 2.419 331 K HA 0.091 4.412 4.320 0.001 0.000 0.282 331 K C -2.460 173.783 176.600 -0.594 0.000 1.056 331 K CA -1.321 54.388 56.287 -0.962 0.000 1.035 331 K CB 0.048 32.193 32.500 -0.593 0.000 0.921 331 K HN 0.212 nan 8.250 nan 0.000 0.472 332 P HA -0.033 nan 4.420 nan 0.000 0.267 332 P C -0.192 177.040 177.300 -0.113 0.000 1.200 332 P CA -0.154 62.822 63.100 -0.207 0.000 0.772 332 P CB 0.578 32.249 31.700 -0.050 0.000 0.855 333 D N 0.662 121.023 120.400 -0.065 0.000 2.218 333 D HA -0.152 4.488 4.640 0.001 0.000 0.204 333 D C 1.445 177.725 176.300 -0.033 0.000 0.976 333 D CA 1.043 55.016 54.000 -0.046 0.000 0.853 333 D CB -0.400 40.379 40.800 -0.034 0.000 0.939 333 D HN 0.395 nan 8.370 nan 0.000 0.481 334 F N 0.253 120.069 119.950 -0.223 0.000 2.202 334 F HA -0.251 4.276 4.527 0.000 0.000 0.301 334 F C 1.351 176.896 175.800 -0.426 0.000 1.082 334 F CA 1.239 59.029 58.000 -0.351 0.000 1.313 334 F CB -0.110 38.590 39.000 -0.499 0.000 1.024 334 F HN -0.057 nan 8.300 nan 0.000 0.495 335 Y N 0.325 120.661 120.300 0.059 0.000 2.468 335 Y HA 0.238 4.788 4.550 0.001 0.000 0.268 335 Y C 0.876 176.753 175.900 -0.039 0.000 1.177 335 Y CA -0.269 57.840 58.100 0.015 0.000 1.265 335 Y CB -0.462 38.028 38.460 0.050 0.000 1.103 335 Y HN -0.124 nan 8.280 nan 0.000 0.522 336 K N 0.000 120.409 120.400 0.015 0.000 2.780 336 K HA 0.000 4.320 4.320 0.001 0.000 0.191 336 K CA 0.000 56.291 56.287 0.006 0.000 0.838 336 K CB 0.000 32.489 32.500 -0.018 0.000 1.064 336 K HN 0.000 nan 8.250 nan 0.000 0.543