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 3cgd_1_B DATA FIRST_RESID 1 DATA SEQUENCE MNYVIIGGDA AGMSAAMQIV RNDENANVVT LEKGEIYSYA QCGLPYVISG DATA SEQUENCE AIASTEKLIA RNVKTFRDKY GIDAKVRHEV TKVDTEKKIV YAEHTKTKDV DATA SEQUENCE FEFSYDRLLI ATGVRPVMPE WEGRDLQGVH LLKTIPDAER ILKTLETNKV DATA SEQUENCE EDVTIIGGGA IGLEMAETFV ELGKKVRMIE RNDHIGTIYD GDMAEYIYKE DATA SEQUENCE ADKHHIEILT NENVKAFKGN ERVEAVETDK GTYKADLVLV SVGVKPNTDF DATA SEQUENCE LEGTNIRTNH KGAIEVNAYM QTNVQDVYAA GDCATHYHVI KEIHDHIPIG DATA SEQUENCE TTANKQGRLA GLNMLDKRRA FKGTLGTGII KFMNLTLART GLNEKEAKGL DATA SEQUENCE HIPYKTVKVD STNMAGYYPN AKPLYLKLLY RSDTKQLLGG QVIGEEGVDK DATA SEQUENCE RIDVIAMALF NKMSIHDLED VDLSYAPPYN SVWDPIQQAA RRAE VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.174 176.300 -0.210 0.000 1.140 1 M CA 0.000 55.226 55.300 -0.123 0.000 0.988 1 M CB 0.000 32.562 32.600 -0.063 0.000 1.302 2 N N 1.584 120.131 118.700 -0.254 0.000 2.439 2 N HA 0.368 5.108 4.740 -0.001 0.000 0.243 2 N C -1.940 173.434 175.510 -0.227 0.000 1.088 2 N CA 0.188 53.151 53.050 -0.145 0.000 0.940 2 N CB -0.078 38.389 38.487 -0.033 0.000 1.180 2 N HN 0.345 nan 8.380 nan 0.000 0.505 3 Y N 0.311 120.642 120.300 0.051 0.000 2.335 3 Y HA 0.435 4.985 4.550 -0.001 0.000 0.338 3 Y C 0.288 176.192 175.900 0.006 0.000 0.977 3 Y CA -0.953 57.162 58.100 0.024 0.000 1.114 3 Y CB 1.309 39.754 38.460 -0.026 0.000 1.182 3 Y HN 0.078 nan 8.280 nan 0.000 0.463 4 V N 5.644 125.637 119.914 0.132 0.000 2.459 4 V HA 0.470 4.590 4.120 -0.001 0.000 0.295 4 V C -0.259 175.812 176.094 -0.038 0.000 1.029 4 V CA -0.889 61.425 62.300 0.023 0.000 0.874 4 V CB 1.652 33.493 31.823 0.029 0.000 0.985 4 V HN 0.597 nan 8.190 nan 0.000 0.438 5 I N 5.370 125.899 120.570 -0.068 0.000 2.436 5 I HA 0.501 4.670 4.170 -0.001 0.000 0.289 5 I C -0.588 175.472 176.117 -0.094 0.000 1.010 5 I CA -0.419 60.835 61.300 -0.077 0.000 1.098 5 I CB 1.985 39.933 38.000 -0.086 0.000 1.266 5 I HN 0.427 nan 8.210 nan 0.000 0.434 6 I N 5.544 126.075 120.570 -0.066 0.000 2.312 6 I HA 0.644 4.814 4.170 -0.001 0.000 0.290 6 I C 0.434 176.507 176.117 -0.074 0.000 1.008 6 I CA -0.378 60.878 61.300 -0.073 0.000 1.226 6 I CB 1.144 39.130 38.000 -0.024 0.000 1.371 6 I HN 0.823 nan 8.210 nan 0.000 0.468 7 G N 3.623 112.348 108.800 -0.125 0.000 3.367 7 G HA2 0.021 3.981 3.960 -0.001 0.000 0.686 7 G HA3 0.021 3.981 3.960 -0.001 0.000 0.686 7 G C -0.078 174.693 174.900 -0.214 0.000 1.146 7 G CA -0.527 44.485 45.100 -0.146 0.000 0.913 7 G HN 1.015 nan 8.290 nan 0.000 0.554 8 G N 0.765 109.337 108.800 -0.380 0.000 4.294 8 G HA2 0.521 4.481 3.960 -0.001 0.000 0.301 8 G HA3 0.521 4.481 3.960 -0.001 0.000 0.301 8 G C 0.067 174.743 174.900 -0.373 0.000 1.321 8 G CA 0.816 45.548 45.100 -0.613 0.000 1.190 8 G HN 0.724 nan 8.290 nan 0.000 0.600 9 D N -0.360 119.932 120.400 -0.180 0.000 2.887 9 D HA 0.583 5.223 4.640 -0.001 0.000 0.221 9 D C 2.111 178.363 176.300 -0.079 0.000 1.276 9 D CA 0.278 54.216 54.000 -0.104 0.000 1.078 9 D CB 0.594 41.313 40.800 -0.134 0.000 1.217 9 D HN -0.015 nan 8.370 nan 0.000 0.631 10 A N 0.165 122.928 122.820 -0.095 0.000 1.865 10 A HA 0.002 4.322 4.320 -0.001 0.000 0.217 10 A C 2.056 179.608 177.584 -0.054 0.000 1.191 10 A CA 3.092 55.088 52.037 -0.068 0.000 0.623 10 A CB -1.271 17.677 19.000 -0.085 0.000 0.826 10 A HN 0.429 nan 8.150 nan 0.000 0.444 11 A N -0.842 121.944 122.820 -0.057 0.000 1.897 11 A HA 0.227 4.547 4.320 -0.001 0.000 0.215 11 A C 2.429 179.977 177.584 -0.059 0.000 1.181 11 A CA 1.783 53.790 52.037 -0.049 0.000 0.620 11 A CB -1.376 17.604 19.000 -0.033 0.000 0.821 11 A HN 0.730 nan 8.150 nan 0.000 0.443 12 G N -0.674 108.083 108.800 -0.072 0.000 2.421 12 G HA2 -0.176 3.784 3.960 -0.001 0.000 0.216 12 G HA3 -0.176 3.784 3.960 -0.001 0.000 0.216 12 G C 1.429 176.259 174.900 -0.116 0.000 1.171 12 G CA 1.381 46.426 45.100 -0.092 0.000 0.775 12 G HN 0.339 nan 8.290 nan 0.000 0.543 13 M N 1.239 120.768 119.600 -0.118 0.000 2.349 13 M HA 0.127 4.606 4.480 -0.001 0.000 0.266 13 M C 2.649 178.908 176.300 -0.069 0.000 1.076 13 M CA 0.528 55.740 55.300 -0.147 0.000 1.126 13 M CB -0.958 31.553 32.600 -0.147 0.000 1.392 13 M HN 0.136 nan 8.290 nan 0.000 0.440 14 S N 1.334 117.005 115.700 -0.048 0.000 2.368 14 S HA -0.064 4.406 4.470 -0.001 0.000 0.225 14 S C 2.153 176.708 174.600 -0.075 0.000 1.030 14 S CA 1.336 59.509 58.200 -0.045 0.000 0.999 14 S CB -0.336 62.842 63.200 -0.037 0.000 0.844 14 S HN 0.569 nan 8.310 nan 0.000 0.459 15 A N 1.752 124.516 122.820 -0.092 0.000 1.877 15 A HA 0.106 4.426 4.320 -0.001 0.000 0.216 15 A C 2.396 179.885 177.584 -0.159 0.000 1.186 15 A CA 1.724 53.688 52.037 -0.122 0.000 0.620 15 A CB -1.233 17.694 19.000 -0.121 0.000 0.822 15 A HN 0.512 nan 8.150 nan 0.000 0.443 16 A N -0.768 121.959 122.820 -0.156 0.000 1.892 16 A HA -0.199 4.120 4.320 -0.001 0.000 0.218 16 A C 2.167 179.659 177.584 -0.155 0.000 1.188 16 A CA 2.273 54.209 52.037 -0.169 0.000 0.631 16 A CB -0.542 18.341 19.000 -0.194 0.000 0.822 16 A HN 0.428 nan 8.150 nan 0.000 0.447 17 M N -0.525 118.994 119.600 -0.134 0.000 2.108 17 M HA -0.159 4.321 4.480 -0.001 0.000 0.261 17 M C 2.237 178.446 176.300 -0.151 0.000 1.066 17 M CA 1.342 56.541 55.300 -0.168 0.000 1.107 17 M CB -1.511 30.998 32.600 -0.152 0.000 1.356 17 M HN 0.429 nan 8.290 nan 0.000 0.406 18 Q N 0.060 119.779 119.800 -0.134 0.000 2.050 18 Q HA -0.064 4.276 4.340 -0.001 0.000 0.202 18 Q C 2.297 178.202 176.000 -0.158 0.000 0.980 18 Q CA 1.504 57.232 55.803 -0.126 0.000 0.840 18 Q CB -0.652 28.017 28.738 -0.114 0.000 0.898 18 Q HN 0.544 nan 8.270 nan 0.000 0.424 19 I N -0.092 120.340 120.570 -0.230 0.000 2.179 19 I HA -0.248 3.922 4.170 -0.001 0.000 0.242 19 I C 2.403 178.400 176.117 -0.201 0.000 1.088 19 I CA 0.797 61.900 61.300 -0.327 0.000 1.357 19 I CB -0.405 37.254 38.000 -0.569 0.000 1.051 19 I HN -0.037 nan 8.210 nan 0.000 0.409 20 V N 0.657 120.485 119.914 -0.143 0.000 2.343 20 V HA -0.273 3.847 4.120 -0.001 0.000 0.247 20 V C 2.573 178.652 176.094 -0.025 0.000 1.051 20 V CA 1.884 64.151 62.300 -0.055 0.000 1.036 20 V CB -0.654 31.155 31.823 -0.023 0.000 0.654 20 V HN 0.356 nan 8.190 nan 0.000 0.451 21 R N -0.136 120.332 120.500 -0.052 0.000 2.148 21 R HA -0.030 4.310 4.340 -0.001 0.000 0.223 21 R C 1.166 177.454 176.300 -0.020 0.000 1.088 21 R CA 1.422 57.508 56.100 -0.024 0.000 0.985 21 R CB -0.131 30.146 30.300 -0.039 0.000 0.880 21 R HN 0.589 nan 8.270 nan 0.000 0.451 22 N N -0.119 118.555 118.700 -0.042 0.000 2.200 22 N HA 0.019 4.759 4.740 -0.001 0.000 0.224 22 N C -1.261 174.236 175.510 -0.021 0.000 1.179 22 N CA -0.057 52.974 53.050 -0.032 0.000 0.877 22 N CB 0.941 39.402 38.487 -0.044 0.000 1.072 22 N HN -0.043 nan 8.380 nan 0.000 0.519 23 D N 0.075 120.466 120.400 -0.015 0.000 2.419 23 D HA 0.078 4.718 4.640 -0.001 0.000 0.219 23 D C 0.093 176.413 176.300 0.033 0.000 1.349 23 D CA -0.196 53.816 54.000 0.019 0.000 0.964 23 D CB 0.909 41.732 40.800 0.040 0.000 1.463 23 D HN -0.181 nan 8.370 nan 0.000 0.573 24 E N 1.968 122.191 120.200 0.037 0.000 2.285 24 E HA 0.000 4.350 4.350 -0.001 0.000 0.194 24 E C 0.596 177.227 176.600 0.051 0.000 0.997 24 E CA 0.559 56.984 56.400 0.041 0.000 0.845 24 E CB 0.042 29.762 29.700 0.033 0.000 0.782 24 E HN 0.518 nan 8.360 nan 0.000 0.491 25 N N 0.458 119.195 118.700 0.061 0.000 2.336 25 N HA 0.101 4.841 4.740 -0.001 0.000 0.189 25 N C 0.073 175.641 175.510 0.097 0.000 1.113 25 N CA 0.104 53.194 53.050 0.066 0.000 0.858 25 N CB 0.487 39.007 38.487 0.054 0.000 0.970 25 N HN -0.011 nan 8.380 nan 0.000 0.471 26 A N 1.028 123.930 122.820 0.137 0.000 2.401 26 A HA 0.238 4.557 4.320 -0.001 0.000 0.259 26 A C -0.081 177.606 177.584 0.173 0.000 1.103 26 A CA -0.245 51.935 52.037 0.238 0.000 0.789 26 A CB 0.120 19.280 19.000 0.267 0.000 1.035 26 A HN 0.241 nan 8.150 nan 0.000 0.491 27 N N 2.260 121.071 118.700 0.184 0.000 2.485 27 N HA 0.389 5.129 4.740 -0.001 0.000 0.243 27 N C -1.270 174.339 175.510 0.166 0.000 0.987 27 N CA -0.233 52.894 53.050 0.128 0.000 0.940 27 N CB 0.975 39.512 38.487 0.084 0.000 1.122 27 N HN 0.239 nan 8.380 nan 0.000 0.509 28 V N 3.916 123.900 119.914 0.117 0.000 2.364 28 V HA 0.348 4.468 4.120 -0.001 0.000 0.272 28 V C -0.041 176.064 176.094 0.019 0.000 1.036 28 V CA -0.785 61.564 62.300 0.081 0.000 0.880 28 V CB 1.153 32.983 31.823 0.013 0.000 0.991 28 V HN 0.366 nan 8.190 nan 0.000 0.460 29 V N 4.870 124.785 119.914 0.002 0.000 2.398 29 V HA 0.552 4.672 4.120 -0.001 0.000 0.286 29 V C 0.394 176.404 176.094 -0.140 0.000 1.026 29 V CA -0.357 61.888 62.300 -0.092 0.000 0.868 29 V CB 1.972 33.723 31.823 -0.120 0.000 0.982 29 V HN 1.003 nan 8.190 nan 0.000 0.443 30 T N 3.633 118.091 114.554 -0.160 0.000 2.829 30 T HA 0.796 5.146 4.350 -0.001 0.000 0.280 30 T C -0.822 173.785 174.700 -0.154 0.000 0.999 30 T CA -0.682 61.343 62.100 -0.125 0.000 0.983 30 T CB 1.386 70.230 68.868 -0.041 0.000 0.968 30 T HN 0.336 nan 8.240 nan 0.000 0.446 31 L N 2.300 123.418 121.223 -0.175 0.000 2.316 31 L HA 0.654 4.993 4.340 -0.001 0.000 0.280 31 L C -0.344 176.448 176.870 -0.131 0.000 1.006 31 L CA -0.819 53.905 54.840 -0.193 0.000 0.836 31 L CB 1.571 43.482 42.059 -0.246 0.000 1.221 31 L HN 0.716 nan 8.230 nan 0.000 0.418 32 E N 2.874 123.021 120.200 -0.089 0.000 2.210 32 E HA 0.226 4.575 4.350 -0.001 0.000 0.266 32 E C 0.262 176.820 176.600 -0.070 0.000 0.883 32 E CA -0.603 55.691 56.400 -0.176 0.000 0.761 32 E CB 1.942 31.347 29.700 -0.493 0.000 1.156 32 E HN 0.398 nan 8.360 nan 0.000 0.412 33 K N 2.613 122.959 120.400 -0.090 0.000 2.057 33 K HA 0.023 4.343 4.320 -0.001 0.000 0.206 33 K C 0.892 177.460 176.600 -0.054 0.000 1.050 33 K CA 1.318 57.567 56.287 -0.063 0.000 0.935 33 K CB -0.224 32.231 32.500 -0.076 0.000 0.715 33 K HN 0.615 nan 8.250 nan 0.000 0.439 34 G N 0.020 108.782 108.800 -0.065 0.000 2.531 34 G HA2 0.045 4.005 3.960 -0.001 0.000 0.253 34 G HA3 0.045 4.005 3.960 -0.001 0.000 0.253 34 G C -0.057 174.832 174.900 -0.019 0.000 1.439 34 G CA -0.312 44.757 45.100 -0.052 0.000 1.056 34 G HN 0.303 nan 8.290 nan 0.000 0.555 35 E N -1.246 118.947 120.200 -0.012 0.000 2.526 35 E HA 0.229 4.578 4.350 -0.001 0.000 0.208 35 E C -0.273 176.375 176.600 0.080 0.000 0.997 35 E CA 0.043 56.470 56.400 0.045 0.000 0.961 35 E CB 0.744 30.460 29.700 0.027 0.000 1.030 35 E HN 0.247 nan 8.360 nan 0.000 0.483 36 I N 1.295 121.877 120.570 0.020 0.000 2.418 36 I HA 0.272 4.442 4.170 -0.001 0.000 0.287 36 I C -0.756 175.433 176.117 0.120 0.000 1.008 36 I CA -0.923 60.400 61.300 0.038 0.000 1.104 36 I CB 0.873 38.760 38.000 -0.189 0.000 1.264 36 I HN -0.125 nan 8.210 nan 0.000 0.438 37 Y N 2.963 123.347 120.300 0.141 0.000 2.374 37 Y HA 0.212 4.762 4.550 -0.001 0.000 0.322 37 Y C 1.253 177.351 175.900 0.329 0.000 1.275 37 Y CA -0.367 57.861 58.100 0.214 0.000 1.307 37 Y CB 1.248 39.844 38.460 0.227 0.000 1.282 37 Y HN 0.573 nan 8.280 nan 0.000 0.509 38 S N 1.527 117.475 115.700 0.413 0.000 3.315 38 S HA -0.241 4.229 4.470 -0.001 0.000 0.294 38 S C -1.004 173.773 174.600 0.294 0.000 0.856 38 S CA 0.869 59.261 58.200 0.319 0.000 1.370 38 S CB -2.087 61.385 63.200 0.454 0.000 1.080 38 S HN 0.626 nan 8.310 nan 0.000 0.483 39 Y N -2.058 118.295 120.300 0.087 0.000 2.633 39 Y HA 0.821 5.370 4.550 -0.001 0.000 0.339 39 Y C -0.340 175.588 175.900 0.047 0.000 1.045 39 Y CA -1.423 56.716 58.100 0.065 0.000 1.098 39 Y CB 1.174 39.667 38.460 0.055 0.000 1.296 39 Y HN 0.220 nan 8.280 nan 0.000 0.494 40 A N 2.163 125.007 122.820 0.039 0.000 2.582 40 A HA 0.257 4.577 4.320 -0.001 0.000 0.336 40 A C 0.468 178.054 177.584 0.004 0.000 1.445 40 A CA -0.658 51.358 52.037 -0.036 0.000 0.997 40 A CB -0.089 18.933 19.000 0.036 0.000 1.148 40 A HN 0.978 nan 8.150 nan 0.000 0.514 41 Q N 0.791 120.506 119.800 -0.143 0.000 2.248 41 Q HA -0.247 4.093 4.340 -0.001 0.000 0.208 41 Q C 2.093 178.116 176.000 0.038 0.000 0.984 41 Q CA 2.010 57.810 55.803 -0.004 0.000 0.875 41 Q CB -0.541 28.156 28.738 -0.068 0.000 0.910 41 Q HN 1.088 nan 8.270 nan 0.000 0.433 42 C N -1.624 117.692 119.300 0.027 0.000 2.410 42 C HA 0.005 4.464 4.460 -0.001 0.000 0.281 42 C C 2.331 177.414 174.990 0.154 0.000 1.318 42 C CA 0.467 59.530 59.018 0.075 0.000 1.776 42 C CB -1.470 26.308 27.740 0.064 0.000 1.942 42 C HN 0.522 nan 8.230 nan 0.000 0.508 43 G N 0.229 109.117 108.800 0.147 0.000 2.777 43 G HA2 0.195 4.154 3.960 -0.001 0.000 0.211 43 G HA3 0.195 4.154 3.960 -0.001 0.000 0.211 43 G C 1.262 176.252 174.900 0.150 0.000 1.149 43 G CA 0.180 45.408 45.100 0.213 0.000 0.785 43 G HN 0.409 nan 8.290 nan 0.000 0.536 44 L N 1.429 122.695 121.223 0.072 0.000 1.990 44 L HA -0.037 4.302 4.340 -0.001 0.000 0.213 44 L C 0.172 176.982 176.870 -0.101 0.000 1.072 44 L CA 1.975 56.820 54.840 0.008 0.000 0.755 44 L CB -1.380 40.690 42.059 0.019 0.000 0.889 44 L HN 0.107 nan 8.230 nan 0.000 0.432 45 P HA -0.164 nan 4.420 nan 0.000 0.220 45 P C 1.191 178.208 177.300 -0.471 0.000 1.148 45 P CA 1.449 64.285 63.100 -0.440 0.000 0.803 45 P CB -0.089 31.219 31.700 -0.654 0.000 0.782 46 Y N -2.040 118.229 120.300 -0.050 0.000 2.517 46 Y HA -0.012 4.538 4.550 -0.001 0.000 0.281 46 Y C 2.204 178.078 175.900 -0.044 0.000 1.125 46 Y CA 0.037 58.109 58.100 -0.047 0.000 1.283 46 Y CB -0.771 37.672 38.460 -0.028 0.000 1.042 46 Y HN -0.251 nan 8.280 nan 0.000 0.547 47 V N 0.145 120.096 119.914 0.061 0.000 2.379 47 V HA -0.253 3.867 4.120 -0.001 0.000 0.245 47 V C 2.060 178.137 176.094 -0.029 0.000 1.044 47 V CA 1.641 63.954 62.300 0.023 0.000 1.036 47 V CB -0.416 31.419 31.823 0.021 0.000 0.664 47 V HN 0.377 nan 8.190 nan 0.000 0.453 48 I N 1.115 121.633 120.570 -0.087 0.000 2.286 48 I HA -0.218 3.952 4.170 -0.001 0.000 0.248 48 I C 2.628 178.661 176.117 -0.139 0.000 1.115 48 I CA 1.792 63.010 61.300 -0.136 0.000 1.392 48 I CB -0.458 37.406 38.000 -0.227 0.000 1.065 48 I HN 0.464 nan 8.210 nan 0.000 0.418 49 S N 0.432 116.052 115.700 -0.134 0.000 2.447 49 S HA 0.005 4.474 4.470 -0.001 0.000 0.233 49 S C 1.812 176.393 174.600 -0.031 0.000 1.006 49 S CA 0.849 58.995 58.200 -0.090 0.000 0.957 49 S CB -0.064 63.103 63.200 -0.054 0.000 0.773 49 S HN 0.645 nan 8.310 nan 0.000 0.507 50 G N 0.241 109.034 108.800 -0.012 0.000 2.176 50 G HA2 -0.169 3.791 3.960 -0.001 0.000 0.232 50 G HA3 -0.169 3.791 3.960 -0.001 0.000 0.232 50 G C 0.966 175.877 174.900 0.018 0.000 0.986 50 G CA 0.301 45.403 45.100 0.002 0.000 0.643 50 G HN 1.217 nan 8.290 nan 0.000 0.522 51 A N -0.545 122.300 122.820 0.040 0.000 1.972 51 A HA 0.482 4.802 4.320 -0.001 0.000 0.219 51 A C 1.208 178.811 177.584 0.032 0.000 1.169 51 A CA 1.433 53.495 52.037 0.043 0.000 0.635 51 A CB -0.072 18.975 19.000 0.077 0.000 0.810 51 A HN 0.827 nan 8.150 nan 0.000 0.446 52 I N -1.802 118.797 120.570 0.048 0.000 2.460 52 I HA 0.407 4.576 4.170 -0.001 0.000 0.298 52 I C 1.391 177.523 176.117 0.026 0.000 0.989 52 I CA -0.294 61.027 61.300 0.036 0.000 1.173 52 I CB 1.921 39.956 38.000 0.057 0.000 1.338 52 I HN 0.131 nan 8.210 nan 0.000 0.456 53 A N 4.043 126.874 122.820 0.018 0.000 1.898 53 A HA 0.005 4.325 4.320 -0.001 0.000 0.216 53 A C 0.906 178.498 177.584 0.013 0.000 1.181 53 A CA 1.647 53.691 52.037 0.013 0.000 0.620 53 A CB -0.260 18.746 19.000 0.010 0.000 0.819 53 A HN 0.809 nan 8.150 nan 0.000 0.442 54 S N -4.103 111.608 115.700 0.017 0.000 2.587 54 S HA 0.358 4.827 4.470 -0.001 0.000 0.269 54 S C 0.491 175.105 174.600 0.024 0.000 1.154 54 S CA 0.317 58.526 58.200 0.015 0.000 0.824 54 S CB 0.625 63.832 63.200 0.012 0.000 1.118 54 S HN 0.700 nan 8.310 nan 0.000 0.462 55 T N -1.811 112.755 114.554 0.019 0.000 2.962 55 T HA -0.031 4.319 4.350 -0.001 0.000 0.270 55 T C 1.259 175.980 174.700 0.035 0.000 1.088 55 T CA 1.487 63.604 62.100 0.028 0.000 1.127 55 T CB -0.643 68.229 68.868 0.007 0.000 0.883 55 T HN 0.734 nan 8.240 nan 0.000 0.493 56 E N 0.804 121.020 120.200 0.026 0.000 2.160 56 E HA -0.153 4.197 4.350 -0.001 0.000 0.195 56 E C 1.687 178.311 176.600 0.040 0.000 0.991 56 E CA 0.733 57.150 56.400 0.029 0.000 0.810 56 E CB 0.046 29.757 29.700 0.019 0.000 0.742 56 E HN 0.251 nan 8.360 nan 0.000 0.466 57 K N 0.051 120.474 120.400 0.039 0.000 2.439 57 K HA -0.052 4.268 4.320 -0.001 0.000 0.197 57 K C 1.650 178.284 176.600 0.056 0.000 1.041 57 K CA 0.531 56.842 56.287 0.040 0.000 0.970 57 K CB 0.035 32.554 32.500 0.032 0.000 0.773 57 K HN 0.300 nan 8.250 nan 0.000 0.479 58 L N 0.214 121.485 121.223 0.080 0.000 2.585 58 L HA 0.213 4.552 4.340 -0.001 0.000 0.226 58 L C 0.682 177.641 176.870 0.149 0.000 1.113 58 L CA -0.202 54.706 54.840 0.114 0.000 0.876 58 L CB 0.036 42.186 42.059 0.150 0.000 1.072 58 L HN -0.054 nan 8.230 nan 0.000 0.468 59 I N 0.619 121.267 120.570 0.130 0.000 2.452 59 I HA 0.001 4.170 4.170 -0.001 0.000 0.287 59 I C 1.353 177.535 176.117 0.108 0.000 1.079 59 I CA -0.061 61.329 61.300 0.150 0.000 1.387 59 I CB 1.552 39.623 38.000 0.119 0.000 1.404 59 I HN 0.068 nan 8.210 nan 0.000 0.522 60 A N 6.983 129.877 122.820 0.122 0.000 1.903 60 A HA 0.130 4.449 4.320 -0.001 0.000 0.213 60 A C 1.179 178.789 177.584 0.044 0.000 1.185 60 A CA 0.738 52.821 52.037 0.076 0.000 0.628 60 A CB 0.172 19.219 19.000 0.078 0.000 0.830 60 A HN 0.717 nan 8.150 nan 0.000 0.446 61 R N 0.031 120.572 120.500 0.069 0.000 2.508 61 R HA 0.266 4.605 4.340 -0.001 0.000 0.283 61 R C -1.227 175.081 176.300 0.012 0.000 1.120 61 R CA -0.204 55.848 56.100 -0.080 0.000 0.958 61 R CB 0.927 31.034 30.300 -0.322 0.000 1.215 61 R HN 0.689 nan 8.270 nan 0.000 0.427 62 N N 1.425 120.104 118.700 -0.035 0.000 2.408 62 N HA 0.049 4.788 4.740 -0.001 0.000 0.260 62 N C 0.778 176.323 175.510 0.058 0.000 1.242 62 N CA -0.825 52.261 53.050 0.060 0.000 0.959 62 N CB 1.324 39.831 38.487 0.032 0.000 1.201 62 N HN 0.215 nan 8.380 nan 0.000 0.511 63 V N 0.789 120.763 119.914 0.099 0.000 2.407 63 V HA -0.220 3.899 4.120 -0.001 0.000 0.248 63 V C 2.416 178.507 176.094 -0.004 0.000 1.055 63 V CA 1.821 64.124 62.300 0.005 0.000 1.049 63 V CB -0.944 30.807 31.823 -0.120 0.000 0.662 63 V HN 0.883 nan 8.190 nan 0.000 0.455 64 K N -0.783 119.605 120.400 -0.020 0.000 2.063 64 K HA -0.196 4.123 4.320 -0.001 0.000 0.208 64 K C 2.055 178.619 176.600 -0.060 0.000 1.048 64 K CA 2.175 58.441 56.287 -0.035 0.000 0.928 64 K CB -0.368 32.111 32.500 -0.034 0.000 0.713 64 K HN 0.610 nan 8.250 nan 0.000 0.442 65 T N 0.712 115.201 114.554 -0.108 0.000 2.708 65 T HA -0.132 4.217 4.350 -0.001 0.000 0.266 65 T C 1.541 176.175 174.700 -0.110 0.000 1.037 65 T CA 1.529 63.520 62.100 -0.181 0.000 1.146 65 T CB -0.369 68.339 68.868 -0.266 0.000 0.865 65 T HN 0.127 nan 8.240 nan 0.000 0.435 66 F N 1.650 121.622 119.950 0.037 0.000 2.126 66 F HA -0.034 4.492 4.527 -0.001 0.000 0.299 66 F C 2.552 178.360 175.800 0.013 0.000 1.096 66 F CA 0.959 59.003 58.000 0.073 0.000 1.255 66 F CB -0.469 38.478 39.000 -0.089 0.000 0.997 66 F HN 0.031 nan 8.300 nan 0.000 0.479 67 R N 0.071 120.642 120.500 0.117 0.000 2.064 67 R HA -0.120 4.220 4.340 -0.001 0.000 0.228 67 R C 1.889 178.192 176.300 0.005 0.000 1.144 67 R CA 1.689 57.810 56.100 0.035 0.000 0.932 67 R CB -0.717 29.577 30.300 -0.011 0.000 0.833 67 R HN 0.162 nan 8.270 nan 0.000 0.429 68 D N 0.289 120.666 120.400 -0.037 0.000 2.097 68 D HA -0.128 4.512 4.640 -0.001 0.000 0.197 68 D C 1.723 177.948 176.300 -0.124 0.000 0.984 68 D CA 1.277 55.235 54.000 -0.070 0.000 0.826 68 D CB -0.032 40.720 40.800 -0.080 0.000 0.973 68 D HN 0.123 nan 8.370 nan 0.000 0.460 69 K N -0.971 119.294 120.400 -0.225 0.000 2.166 69 K HA -0.006 4.314 4.320 -0.001 0.000 0.201 69 K C 1.112 177.425 176.600 -0.479 0.000 1.052 69 K CA 0.573 56.593 56.287 -0.445 0.000 0.969 69 K CB 0.192 32.246 32.500 -0.744 0.000 0.761 69 K HN 0.195 nan 8.250 nan 0.000 0.459 70 Y N -1.139 119.162 120.300 0.001 0.000 2.481 70 Y HA 0.238 4.788 4.550 -0.001 0.000 0.247 70 Y C 1.069 176.987 175.900 0.031 0.000 1.151 70 Y CA -0.032 58.085 58.100 0.028 0.000 1.238 70 Y CB 1.530 40.038 38.460 0.079 0.000 1.179 70 Y HN 0.240 nan 8.280 nan 0.000 0.524 71 G N 1.638 110.510 108.800 0.119 0.000 2.168 71 G HA2 -0.330 3.629 3.960 -0.001 0.000 0.257 71 G HA3 -0.330 3.629 3.960 -0.001 0.000 0.257 71 G C 0.059 175.005 174.900 0.076 0.000 0.997 71 G CA 0.170 45.314 45.100 0.073 0.000 0.708 71 G HN 0.338 nan 8.290 nan 0.000 0.520 72 I N 0.645 121.278 120.570 0.106 0.000 2.588 72 I HA 0.166 4.336 4.170 -0.001 0.000 0.283 72 I C 0.570 176.687 176.117 0.001 0.000 1.119 72 I CA -0.248 61.082 61.300 0.051 0.000 1.419 72 I CB 0.834 38.863 38.000 0.048 0.000 1.394 72 I HN 0.012 nan 8.210 nan 0.000 0.562 73 D N 6.469 126.853 120.400 -0.027 0.000 2.558 73 D HA 0.249 4.888 4.640 -0.001 0.000 0.221 73 D C -0.081 176.145 176.300 -0.123 0.000 1.143 73 D CA -0.219 53.746 54.000 -0.058 0.000 1.010 73 D CB 0.170 40.951 40.800 -0.033 0.000 1.068 73 D HN 0.534 nan 8.370 nan 0.000 0.511 74 A N 4.209 126.935 122.820 -0.158 0.000 2.395 74 A HA 0.264 4.583 4.320 -0.001 0.000 0.286 74 A C 0.320 177.783 177.584 -0.202 0.000 1.193 74 A CA -0.370 51.514 52.037 -0.255 0.000 0.852 74 A CB 0.235 18.900 19.000 -0.557 0.000 1.118 74 A HN 0.217 nan 8.150 nan 0.000 0.524 75 K N 2.190 122.493 120.400 -0.162 0.000 2.183 75 K HA 0.448 4.768 4.320 -0.001 0.000 0.274 75 K C 0.037 176.648 176.600 0.019 0.000 1.009 75 K CA -0.360 55.776 56.287 -0.251 0.000 0.888 75 K CB 1.664 33.711 32.500 -0.755 0.000 1.078 75 K HN 0.592 nan 8.250 nan 0.000 0.459 76 V N -0.474 119.514 119.914 0.123 0.000 2.834 76 V HA 0.484 4.603 4.120 -0.001 0.000 0.313 76 V C 0.518 176.767 176.094 0.259 0.000 1.060 76 V CA -0.949 61.486 62.300 0.226 0.000 0.989 76 V CB 1.108 33.055 31.823 0.207 0.000 1.041 76 V HN 0.855 nan 8.190 nan 0.000 0.459 77 R N -0.164 120.405 120.500 0.115 0.000 3.641 77 R HA -0.176 4.163 4.340 -0.001 0.000 0.286 77 R C -0.845 175.416 176.300 -0.066 0.000 1.153 77 R CA 1.067 57.138 56.100 -0.048 0.000 0.775 77 R CB -2.105 28.066 30.300 -0.215 0.000 1.215 77 R HN 0.984 nan 8.270 nan 0.000 0.474 78 H N 0.283 119.320 119.070 -0.054 0.000 2.638 78 H HA 0.238 4.794 4.556 -0.001 0.000 0.303 78 H C -0.268 175.041 175.328 -0.031 0.000 1.034 78 H CA -0.601 55.460 56.048 0.022 0.000 1.225 78 H CB 1.056 30.851 29.762 0.056 0.000 1.394 78 H HN 0.147 nan 8.280 nan 0.000 0.477 79 E N 3.648 123.863 120.200 0.025 0.000 2.146 79 E HA 0.260 4.609 4.350 -0.001 0.000 0.282 79 E C -0.627 175.947 176.600 -0.043 0.000 0.989 79 E CA -0.743 55.629 56.400 -0.047 0.000 0.799 79 E CB 0.909 30.572 29.700 -0.062 0.000 1.088 79 E HN 0.302 nan 8.360 nan 0.000 0.397 80 V N 4.742 124.553 119.914 -0.171 0.000 2.508 80 V HA 0.021 4.141 4.120 -0.001 0.000 0.281 80 V C 1.309 177.255 176.094 -0.247 0.000 1.041 80 V CA 0.566 62.753 62.300 -0.187 0.000 1.016 80 V CB 0.978 32.599 31.823 -0.337 0.000 0.984 80 V HN 0.923 nan 8.190 nan 0.000 0.478 81 T N 1.007 115.577 114.554 0.027 0.000 2.971 81 T HA 0.278 4.628 4.350 -0.001 0.000 0.252 81 T C 0.364 175.214 174.700 0.249 0.000 1.022 81 T CA -0.088 62.078 62.100 0.110 0.000 0.980 81 T CB 0.381 69.302 68.868 0.088 0.000 1.044 81 T HN 0.506 nan 8.240 nan 0.000 0.501 82 K N 0.571 121.167 120.400 0.326 0.000 2.572 82 K HA 0.558 4.877 4.320 -0.001 0.000 0.263 82 K C -2.327 174.551 176.600 0.463 0.000 0.932 82 K CA -0.643 55.856 56.287 0.354 0.000 0.838 82 K CB 2.835 35.442 32.500 0.178 0.000 1.366 82 K HN -0.008 nan 8.250 nan 0.000 0.425 83 V N 2.624 122.771 119.914 0.388 0.000 2.487 83 V HA 0.251 4.371 4.120 -0.001 0.000 0.298 83 V C -0.843 175.439 176.094 0.314 0.000 1.028 83 V CA -0.783 61.738 62.300 0.369 0.000 0.860 83 V CB 1.665 33.662 31.823 0.290 0.000 0.991 83 V HN 0.726 nan 8.190 nan 0.000 0.427 84 D N 3.293 123.912 120.400 0.365 0.000 2.443 84 D HA 0.161 4.801 4.640 -0.001 0.000 0.221 84 D C 1.277 177.714 176.300 0.229 0.000 1.097 84 D CA 0.004 54.166 54.000 0.270 0.000 0.865 84 D CB 1.866 42.852 40.800 0.311 0.000 1.034 84 D HN 0.715 nan 8.370 nan 0.000 0.511 85 T N 0.594 115.267 114.554 0.199 0.000 3.055 85 T HA -0.035 4.315 4.350 -0.001 0.000 0.265 85 T C 1.196 175.958 174.700 0.103 0.000 1.111 85 T CA 0.537 62.766 62.100 0.215 0.000 1.118 85 T CB 0.238 69.212 68.868 0.175 0.000 0.909 85 T HN 0.299 nan 8.240 nan 0.000 0.501 86 E N 1.530 121.770 120.200 0.067 0.000 2.033 86 E HA 0.003 4.353 4.350 -0.001 0.000 0.189 86 E C 1.967 178.560 176.600 -0.012 0.000 0.979 86 E CA 0.748 57.163 56.400 0.026 0.000 0.802 86 E CB -0.067 29.652 29.700 0.031 0.000 0.763 86 E HN 0.389 nan 8.360 nan 0.000 0.449 87 K N 0.952 121.352 120.400 0.000 0.000 2.459 87 K HA 0.038 4.357 4.320 -0.001 0.000 0.193 87 K C 0.159 176.675 176.600 -0.139 0.000 1.030 87 K CA 0.087 56.352 56.287 -0.036 0.000 1.026 87 K CB 0.071 32.583 32.500 0.021 0.000 0.809 87 K HN 0.122 nan 8.250 nan 0.000 0.504 88 K N 0.697 120.972 120.400 -0.209 0.000 3.244 88 K HA -0.173 4.147 4.320 -0.001 0.000 0.270 88 K C -0.615 175.691 176.600 -0.490 0.000 1.016 88 K CA 0.453 56.318 56.287 -0.703 0.000 0.754 88 K CB -1.741 30.188 32.500 -0.951 0.000 1.326 88 K HN 0.199 nan 8.250 nan 0.000 0.465 89 I N 0.539 121.088 120.570 -0.036 0.000 2.533 89 I HA 0.262 4.432 4.170 -0.001 0.000 0.290 89 I C 0.039 176.206 176.117 0.083 0.000 1.056 89 I CA -1.275 60.012 61.300 -0.022 0.000 1.057 89 I CB 2.204 40.067 38.000 -0.229 0.000 1.240 89 I HN -0.188 nan 8.210 nan 0.000 0.423 90 V N 6.535 126.524 119.914 0.125 0.000 2.427 90 V HA 0.320 4.439 4.120 -0.001 0.000 0.286 90 V C -0.939 175.198 176.094 0.072 0.000 1.034 90 V CA -0.481 61.936 62.300 0.195 0.000 0.893 90 V CB 1.182 33.165 31.823 0.266 0.000 0.982 90 V HN 0.398 nan 8.190 nan 0.000 0.452 91 Y N 3.021 123.481 120.300 0.267 0.000 2.331 91 Y HA 0.714 5.264 4.550 -0.001 0.000 0.338 91 Y C 0.425 176.466 175.900 0.236 0.000 0.976 91 Y CA -0.451 57.786 58.100 0.229 0.000 1.137 91 Y CB 1.721 40.268 38.460 0.145 0.000 1.172 91 Y HN 0.698 nan 8.280 nan 0.000 0.478 92 A N 3.077 126.166 122.820 0.448 0.000 2.365 92 A HA 0.602 4.921 4.320 -0.001 0.000 0.318 92 A C -0.847 176.911 177.584 0.291 0.000 1.091 92 A CA -0.848 51.415 52.037 0.376 0.000 0.763 92 A CB 1.161 20.476 19.000 0.525 0.000 1.248 92 A HN 0.763 nan 8.150 nan 0.000 0.442 93 E N 0.793 121.088 120.200 0.158 0.000 2.231 93 E HA 0.206 4.556 4.350 -0.001 0.000 0.277 93 E C -0.767 175.871 176.600 0.064 0.000 0.999 93 E CA -0.530 55.918 56.400 0.081 0.000 0.827 93 E CB 0.649 30.371 29.700 0.037 0.000 1.101 93 E HN 0.750 nan 8.360 nan 0.000 0.393 94 H N 2.797 121.854 119.070 -0.022 0.000 2.742 94 H HA 0.020 4.576 4.556 -0.001 0.000 0.302 94 H C 0.747 176.067 175.328 -0.014 0.000 1.069 94 H CA 0.507 56.529 56.048 -0.044 0.000 1.446 94 H CB 1.187 30.984 29.762 0.059 0.000 1.462 94 H HN 0.702 nan 8.280 nan 0.000 0.499 95 T N 1.676 116.037 114.554 -0.322 0.000 2.929 95 T HA -0.125 4.225 4.350 -0.001 0.000 0.271 95 T C 1.697 176.379 174.700 -0.030 0.000 1.085 95 T CA 0.839 62.851 62.100 -0.146 0.000 1.125 95 T CB 0.339 69.113 68.868 -0.157 0.000 0.874 95 T HN 0.409 nan 8.240 nan 0.000 0.494 96 K N 1.224 121.672 120.400 0.081 0.000 2.157 96 K HA 0.002 4.322 4.320 -0.001 0.000 0.207 96 K C 2.672 179.399 176.600 0.211 0.000 1.030 96 K CA 1.621 58.026 56.287 0.197 0.000 0.965 96 K CB -0.699 31.965 32.500 0.273 0.000 0.877 96 K HN 0.501 nan 8.250 nan 0.000 0.460 97 T N -0.288 114.458 114.554 0.320 0.000 2.951 97 T HA 0.020 4.370 4.350 -0.001 0.000 0.268 97 T C 0.628 175.371 174.700 0.072 0.000 1.073 97 T CA 0.652 62.817 62.100 0.109 0.000 1.134 97 T CB 0.015 68.872 68.868 -0.018 0.000 0.884 97 T HN 0.222 nan 8.240 nan 0.000 0.479 98 K N 0.746 121.213 120.400 0.113 0.000 3.391 98 K HA -0.110 4.210 4.320 -0.001 0.000 0.307 98 K C -0.965 175.617 176.600 -0.029 0.000 1.304 98 K CA 0.902 57.213 56.287 0.039 0.000 0.904 98 K CB -2.076 30.435 32.500 0.019 0.000 1.293 98 K HN 0.563 nan 8.250 nan 0.000 0.470 99 D N 0.405 120.758 120.400 -0.078 0.000 2.339 99 D HA 0.264 4.904 4.640 -0.001 0.000 0.245 99 D C 0.312 176.344 176.300 -0.447 0.000 1.115 99 D CA -0.253 53.585 54.000 -0.270 0.000 0.917 99 D CB 1.224 41.807 40.800 -0.362 0.000 1.192 99 D HN -0.209 nan 8.370 nan 0.000 0.428 100 V N 2.384 121.995 119.914 -0.504 0.000 2.398 100 V HA 0.356 4.476 4.120 -0.001 0.000 0.286 100 V C -0.426 175.364 176.094 -0.508 0.000 1.026 100 V CA -0.596 61.502 62.300 -0.337 0.000 0.868 100 V CB 0.436 32.196 31.823 -0.105 0.000 0.982 100 V HN 0.296 nan 8.190 nan 0.000 0.443 101 F N 2.793 122.796 119.950 0.089 0.000 2.522 101 F HA 0.630 5.157 4.527 -0.001 0.000 0.324 101 F C 0.355 176.067 175.800 -0.148 0.000 1.077 101 F CA -0.888 57.084 58.000 -0.048 0.000 0.944 101 F CB 1.800 40.818 39.000 0.029 0.000 1.175 101 F HN 0.604 nan 8.300 nan 0.000 0.468 102 E N 1.468 121.510 120.200 -0.264 0.000 2.256 102 E HA 0.705 5.055 4.350 -0.001 0.000 0.267 102 E C -2.007 174.169 176.600 -0.707 0.000 0.892 102 E CA -0.726 55.442 56.400 -0.388 0.000 0.775 102 E CB 2.222 31.703 29.700 -0.366 0.000 1.207 102 E HN 0.406 nan 8.360 nan 0.000 0.420 103 F N 1.035 120.961 119.950 -0.041 0.000 2.579 103 F HA 0.278 4.805 4.527 -0.001 0.000 0.325 103 F C 0.175 175.987 175.800 0.021 0.000 1.162 103 F CA -0.918 57.092 58.000 0.015 0.000 0.946 103 F CB 2.382 41.414 39.000 0.053 0.000 1.211 103 F HN 0.437 nan 8.300 nan 0.000 0.447 104 S N 3.557 119.335 115.700 0.130 0.000 2.565 104 S HA 0.560 5.030 4.470 -0.001 0.000 0.274 104 S C -0.955 173.729 174.600 0.141 0.000 1.309 104 S CA -0.296 57.937 58.200 0.055 0.000 1.043 104 S CB 0.271 63.459 63.200 -0.020 0.000 0.939 104 S HN 0.525 nan 8.310 nan 0.000 0.504 105 Y N 1.606 121.920 120.300 0.022 0.000 2.536 105 Y HA 0.633 5.182 4.550 -0.001 0.000 0.347 105 Y C 0.121 176.004 175.900 -0.028 0.000 1.000 105 Y CA -1.074 57.029 58.100 0.005 0.000 1.051 105 Y CB 0.909 39.391 38.460 0.037 0.000 1.259 105 Y HN 0.449 nan 8.280 nan 0.000 0.468 106 D N 0.733 121.182 120.400 0.081 0.000 2.338 106 D HA 0.105 4.745 4.640 -0.001 0.000 0.224 106 D C 0.012 176.431 176.300 0.199 0.000 0.967 106 D CA 0.906 54.910 54.000 0.006 0.000 0.896 106 D CB 0.411 41.127 40.800 -0.140 0.000 1.028 106 D HN 0.427 nan 8.370 nan 0.000 0.493 107 R N 0.692 121.312 120.500 0.200 0.000 2.561 107 R HA 0.481 4.821 4.340 -0.001 0.000 0.297 107 R C -1.046 175.350 176.300 0.160 0.000 0.969 107 R CA -0.815 55.437 56.100 0.253 0.000 0.879 107 R CB 2.523 32.915 30.300 0.154 0.000 1.178 107 R HN 0.017 nan 8.270 nan 0.000 0.445 108 L N 3.156 124.369 121.223 -0.016 0.000 2.346 108 L HA 0.565 4.905 4.340 -0.001 0.000 0.274 108 L C -1.470 175.390 176.870 -0.017 0.000 1.007 108 L CA -0.900 53.766 54.840 -0.290 0.000 0.818 108 L CB 1.738 43.228 42.059 -0.949 0.000 1.284 108 L HN 0.523 nan 8.230 nan 0.000 0.424 109 L N 5.672 126.873 121.223 -0.036 0.000 2.356 109 L HA 0.625 4.965 4.340 -0.001 0.000 0.277 109 L C -1.144 175.733 176.870 0.011 0.000 0.996 109 L CA -0.139 54.716 54.840 0.025 0.000 0.822 109 L CB 1.505 43.556 42.059 -0.014 0.000 1.256 109 L HN 0.559 nan 8.230 nan 0.000 0.413 110 I N 5.444 126.041 120.570 0.046 0.000 2.304 110 I HA 0.573 4.743 4.170 -0.001 0.000 0.291 110 I C 0.336 176.487 176.117 0.057 0.000 1.018 110 I CA -0.115 61.230 61.300 0.074 0.000 1.260 110 I CB 1.590 39.646 38.000 0.092 0.000 1.390 110 I HN 0.809 nan 8.210 nan 0.000 0.475 111 A N 3.506 126.353 122.820 0.043 0.000 3.176 111 A HA 0.264 4.584 4.320 -0.001 0.000 0.265 111 A C 0.824 178.418 177.584 0.018 0.000 0.936 111 A CA -0.331 51.718 52.037 0.019 0.000 1.033 111 A CB -0.359 18.630 19.000 -0.019 0.000 1.158 111 A HN 0.726 nan 8.150 nan 0.000 0.485 112 T N -3.094 111.499 114.554 0.064 0.000 3.107 112 T HA 0.446 4.795 4.350 -0.001 0.000 0.249 112 T C 1.339 176.079 174.700 0.066 0.000 1.096 112 T CA 0.951 63.091 62.100 0.066 0.000 1.012 112 T CB -0.176 68.790 68.868 0.162 0.000 0.977 112 T HN 1.985 nan 8.240 nan 0.000 0.527 113 G N 1.558 110.399 108.800 0.068 0.000 2.569 113 G HA2 -0.138 3.821 3.960 -0.001 0.000 0.259 113 G HA3 -0.138 3.821 3.960 -0.001 0.000 0.259 113 G C -0.183 174.776 174.900 0.100 0.000 1.263 113 G CA 0.321 45.465 45.100 0.073 0.000 0.928 113 G HN 1.507 nan 8.290 nan 0.000 0.572 114 V N -2.184 117.788 119.914 0.096 0.000 3.074 114 V HA 0.988 5.107 4.120 -0.001 0.000 0.314 114 V C 0.073 176.216 176.094 0.082 0.000 1.117 114 V CA -0.204 62.159 62.300 0.105 0.000 1.014 114 V CB 1.782 33.688 31.823 0.138 0.000 1.057 114 V HN 1.606 nan 8.190 nan 0.000 0.438 115 R N 1.278 121.824 120.500 0.077 0.000 2.778 115 R HA 0.777 5.117 4.340 -0.001 0.000 0.277 115 R C -2.927 173.412 176.300 0.066 0.000 0.977 115 R CA -1.987 54.154 56.100 0.067 0.000 0.950 115 R CB 1.856 32.191 30.300 0.059 0.000 1.165 115 R HN 0.533 nan 8.270 nan 0.000 0.474 116 P HA 0.011 nan 4.420 nan 0.000 0.271 116 P C -0.367 176.964 177.300 0.052 0.000 1.218 116 P CA -0.396 62.744 63.100 0.067 0.000 0.780 116 P CB 0.826 32.573 31.700 0.078 0.000 0.901 117 V N 3.981 123.922 119.914 0.044 0.000 2.498 117 V HA 0.249 4.369 4.120 -0.001 0.000 0.279 117 V C 0.591 176.681 176.094 -0.006 0.000 1.048 117 V CA -0.052 62.253 62.300 0.008 0.000 0.967 117 V CB 0.790 32.608 31.823 -0.009 0.000 0.988 117 V HN 0.535 nan 8.190 nan 0.000 0.473 118 M N 8.730 128.304 119.600 -0.043 0.000 2.023 118 M HA 0.546 5.026 4.480 -0.001 0.000 0.325 118 M C -2.614 173.536 176.300 -0.250 0.000 0.963 118 M CA -1.996 53.258 55.300 -0.076 0.000 0.928 118 M CB 1.096 33.705 32.600 0.014 0.000 1.429 118 M HN 0.326 nan 8.290 nan 0.000 0.404 119 P HA 0.056 nan 4.420 nan 0.000 0.268 119 P C -0.796 176.052 177.300 -0.754 0.000 1.208 119 P CA 0.038 62.637 63.100 -0.836 0.000 0.777 119 P CB 0.485 31.209 31.700 -1.626 0.000 0.875 120 E N 1.057 120.938 120.200 -0.533 0.000 2.594 120 E HA 0.042 4.391 4.350 -0.001 0.000 0.300 120 E C -0.461 176.024 176.600 -0.192 0.000 1.568 120 E CA -0.104 56.132 56.400 -0.273 0.000 1.811 120 E CB -0.421 29.183 29.700 -0.161 0.000 1.458 120 E HN 0.297 nan 8.360 nan 0.000 0.470 121 W N 1.050 122.292 121.300 -0.097 0.000 2.202 121 W HA 0.165 4.825 4.660 -0.001 0.000 0.332 121 W C 0.639 177.078 176.519 -0.133 0.000 1.263 121 W CA -0.915 56.318 57.345 -0.186 0.000 1.223 121 W CB 0.139 29.343 29.460 -0.427 0.000 1.128 121 W HN 0.182 nan 8.180 nan 0.000 0.573 122 E N 0.352 120.621 120.200 0.115 0.000 2.442 122 E HA 0.227 4.577 4.350 -0.001 0.000 0.262 122 E C 1.129 177.791 176.600 0.103 0.000 1.004 122 E CA 1.080 57.524 56.400 0.072 0.000 0.928 122 E CB 0.150 29.870 29.700 0.033 0.000 0.937 122 E HN 0.700 nan 8.360 nan 0.000 0.446 123 G N 2.552 111.439 108.800 0.145 0.000 2.155 123 G HA2 -0.418 3.542 3.960 -0.001 0.000 0.257 123 G HA3 -0.418 3.542 3.960 -0.001 0.000 0.257 123 G C 0.998 176.124 174.900 0.378 0.000 0.983 123 G CA 0.923 46.157 45.100 0.223 0.000 0.676 123 G HN 0.711 nan 8.290 nan 0.000 0.528 124 R N -0.320 120.405 120.500 0.375 0.000 2.193 124 R HA 0.026 4.366 4.340 -0.001 0.000 0.229 124 R C 1.085 177.526 176.300 0.234 0.000 1.110 124 R CA 1.682 58.057 56.100 0.458 0.000 0.988 124 R CB -0.188 30.312 30.300 0.333 0.000 0.871 124 R HN 0.289 nan 8.270 nan 0.000 0.458 125 D N 0.961 121.449 120.400 0.146 0.000 2.339 125 D HA 0.118 4.758 4.640 -0.001 0.000 0.217 125 D C 0.334 176.656 176.300 0.036 0.000 1.050 125 D CA 0.075 54.118 54.000 0.072 0.000 0.856 125 D CB 0.188 41.022 40.800 0.057 0.000 0.922 125 D HN 0.209 nan 8.370 nan 0.000 0.518 126 L N 1.563 122.813 121.223 0.045 0.000 2.461 126 L HA 0.003 4.343 4.340 -0.001 0.000 0.272 126 L C 0.951 177.781 176.870 -0.068 0.000 1.197 126 L CA -0.253 54.588 54.840 0.002 0.000 0.836 126 L CB 0.482 42.551 42.059 0.017 0.000 1.105 126 L HN -0.228 nan 8.230 nan 0.000 0.477 127 Q N 1.911 121.677 119.800 -0.058 0.000 2.311 127 Q HA 0.168 4.508 4.340 -0.001 0.000 0.272 127 Q C 1.002 176.923 176.000 -0.132 0.000 1.012 127 Q CA 0.928 56.681 55.803 -0.082 0.000 0.891 127 Q CB 0.832 29.555 28.738 -0.025 0.000 1.201 127 Q HN 0.922 nan 8.270 nan 0.000 0.391 128 G N 1.316 109.967 108.800 -0.249 0.000 2.195 128 G HA2 -0.228 3.731 3.960 -0.001 0.000 0.224 128 G HA3 -0.228 3.731 3.960 -0.001 0.000 0.224 128 G C -0.088 174.542 174.900 -0.450 0.000 0.990 128 G CA -0.038 44.925 45.100 -0.228 0.000 0.639 128 G HN 0.443 nan 8.290 nan 0.000 0.514 129 V N 3.390 122.975 119.914 -0.548 0.000 2.383 129 V HA 0.616 4.735 4.120 -0.001 0.000 0.275 129 V C 0.058 175.847 176.094 -0.508 0.000 1.036 129 V CA -0.594 61.428 62.300 -0.463 0.000 0.889 129 V CB 1.178 32.797 31.823 -0.340 0.000 0.985 129 V HN 0.354 nan 8.190 nan 0.000 0.459 130 H N 4.810 123.866 119.070 -0.024 0.000 2.717 130 H HA 0.594 5.150 4.556 -0.001 0.000 0.366 130 H C -0.747 174.620 175.328 0.065 0.000 1.132 130 H CA -0.594 55.474 56.048 0.033 0.000 1.180 130 H CB 2.335 32.127 29.762 0.051 0.000 1.678 130 H HN 0.436 nan 8.280 nan 0.000 0.537 131 L N 2.155 123.498 121.223 0.200 0.000 2.352 131 L HA 0.366 4.706 4.340 -0.001 0.000 0.269 131 L C -0.433 176.522 176.870 0.142 0.000 1.034 131 L CA -1.048 53.886 54.840 0.156 0.000 0.806 131 L CB 1.270 43.402 42.059 0.122 0.000 1.244 131 L HN 0.210 nan 8.230 nan 0.000 0.447 132 L N 2.044 123.335 121.223 0.113 0.000 2.342 132 L HA 0.414 4.754 4.340 -0.001 0.000 0.276 132 L C -0.139 176.778 176.870 0.078 0.000 0.997 132 L CA 0.199 55.089 54.840 0.084 0.000 0.838 132 L CB 1.032 43.128 42.059 0.063 0.000 1.224 132 L HN 0.600 nan 8.230 nan 0.000 0.416 133 K N 1.677 122.127 120.400 0.083 0.000 2.703 133 K HA 0.327 4.646 4.320 -0.001 0.000 0.196 133 K C 0.266 176.953 176.600 0.146 0.000 1.457 133 K CA 1.130 57.476 56.287 0.098 0.000 1.115 133 K CB 0.455 33.011 32.500 0.092 0.000 1.661 133 K HN 0.631 nan 8.250 nan 0.000 0.552 134 T N -1.955 112.670 114.554 0.118 0.000 2.938 134 T HA 0.420 4.770 4.350 -0.001 0.000 0.285 134 T C 1.466 176.178 174.700 0.019 0.000 1.028 134 T CA -0.632 61.529 62.100 0.101 0.000 1.005 134 T CB 0.943 69.819 68.868 0.013 0.000 1.157 134 T HN -0.009 nan 8.240 nan 0.000 0.550 135 I N 1.155 121.642 120.570 -0.137 0.000 2.179 135 I HA -0.018 4.152 4.170 -0.001 0.000 0.242 135 I C -0.774 175.300 176.117 -0.071 0.000 1.088 135 I CA 0.979 62.209 61.300 -0.117 0.000 1.357 135 I CB -0.927 36.940 38.000 -0.221 0.000 1.051 135 I HN 0.549 nan 8.210 nan 0.000 0.409 136 P HA -0.152 nan 4.420 nan 0.000 0.216 136 P C 0.983 178.279 177.300 -0.007 0.000 1.150 136 P CA 1.424 64.503 63.100 -0.035 0.000 0.837 136 P CB -0.063 31.618 31.700 -0.031 0.000 0.786 137 D N -0.489 119.915 120.400 0.007 0.000 2.116 137 D HA -0.177 4.463 4.640 -0.001 0.000 0.193 137 D C 2.028 178.324 176.300 -0.008 0.000 0.998 137 D CA 1.826 55.844 54.000 0.031 0.000 0.836 137 D CB -0.888 39.944 40.800 0.052 0.000 0.951 137 D HN 0.063 nan 8.370 nan 0.000 0.449 138 A N 1.231 124.040 122.820 -0.018 0.000 1.902 138 A HA -0.191 4.129 4.320 -0.001 0.000 0.217 138 A C 2.036 179.584 177.584 -0.060 0.000 1.181 138 A CA 1.389 53.399 52.037 -0.045 0.000 0.623 138 A CB -0.340 18.644 19.000 -0.027 0.000 0.818 138 A HN 0.103 nan 8.150 nan 0.000 0.443 139 E N -0.085 120.092 120.200 -0.039 0.000 2.106 139 E HA -0.157 4.193 4.350 -0.001 0.000 0.192 139 E C 2.148 178.728 176.600 -0.032 0.000 0.984 139 E CA 0.863 57.244 56.400 -0.031 0.000 0.806 139 E CB -0.334 29.355 29.700 -0.019 0.000 0.750 139 E HN 0.596 nan 8.360 nan 0.000 0.458 140 R N 0.283 120.767 120.500 -0.027 0.000 2.148 140 R HA 0.001 4.341 4.340 -0.001 0.000 0.227 140 R C 2.458 178.666 176.300 -0.154 0.000 1.103 140 R CA 0.694 56.793 56.100 -0.001 0.000 0.983 140 R CB -0.187 30.173 30.300 0.100 0.000 0.874 140 R HN 0.195 nan 8.270 nan 0.000 0.451 141 I N 0.564 120.936 120.570 -0.329 0.000 2.286 141 I HA -0.244 3.926 4.170 -0.001 0.000 0.245 141 I C 2.110 178.131 176.117 -0.160 0.000 1.104 141 I CA 1.060 62.077 61.300 -0.470 0.000 1.397 141 I CB -0.168 37.636 38.000 -0.326 0.000 1.072 141 I HN 0.113 nan 8.210 nan 0.000 0.417 142 L N 0.405 121.571 121.223 -0.094 0.000 2.083 142 L HA -0.195 4.145 4.340 -0.001 0.000 0.209 142 L C 2.583 179.446 176.870 -0.013 0.000 1.083 142 L CA 1.050 55.867 54.840 -0.039 0.000 0.752 142 L CB -0.506 41.533 42.059 -0.033 0.000 0.899 142 L HN 0.149 nan 8.230 nan 0.000 0.433 143 K N -0.316 120.078 120.400 -0.010 0.000 2.057 143 K HA -0.091 4.228 4.320 -0.001 0.000 0.207 143 K C 2.130 178.753 176.600 0.039 0.000 1.049 143 K CA 1.578 57.876 56.287 0.019 0.000 0.931 143 K CB -0.803 31.717 32.500 0.032 0.000 0.714 143 K HN 0.257 nan 8.250 nan 0.000 0.440 144 T N 2.109 116.695 114.554 0.054 0.000 2.788 144 T HA -0.061 4.289 4.350 -0.001 0.000 0.268 144 T C 2.024 176.763 174.700 0.066 0.000 1.044 144 T CA 0.996 63.153 62.100 0.096 0.000 1.139 144 T CB -0.150 68.850 68.868 0.221 0.000 0.867 144 T HN 0.080 nan 8.240 nan 0.000 0.454 145 L N 0.506 121.760 121.223 0.052 0.000 2.093 145 L HA -0.021 4.319 4.340 -0.001 0.000 0.208 145 L C 2.920 179.813 176.870 0.039 0.000 1.085 145 L CA 1.080 55.954 54.840 0.057 0.000 0.755 145 L CB -0.374 41.723 42.059 0.064 0.000 0.904 145 L HN 0.142 nan 8.230 nan 0.000 0.435 146 E N 0.079 120.297 120.200 0.030 0.000 2.028 146 E HA -0.151 4.199 4.350 -0.001 0.000 0.190 146 E C 2.124 178.739 176.600 0.024 0.000 0.984 146 E CA 1.936 58.350 56.400 0.023 0.000 0.800 146 E CB 0.049 29.760 29.700 0.018 0.000 0.758 146 E HN 0.491 nan 8.360 nan 0.000 0.448 147 T N -1.164 113.407 114.554 0.028 0.000 3.100 147 T HA 0.139 4.488 4.350 -0.001 0.000 0.253 147 T C 0.785 175.501 174.700 0.026 0.000 1.118 147 T CA -0.170 61.945 62.100 0.026 0.000 1.058 147 T CB 0.190 69.074 68.868 0.028 0.000 0.953 147 T HN -0.089 nan 8.240 nan 0.000 0.515 148 N N 1.827 120.544 118.700 0.030 0.000 2.328 148 N HA 0.272 5.012 4.740 -0.001 0.000 0.299 148 N C -0.828 174.696 175.510 0.023 0.000 1.179 148 N CA -0.840 52.226 53.050 0.026 0.000 0.793 148 N CB 1.794 40.298 38.487 0.030 0.000 1.366 148 N HN 0.261 nan 8.380 nan 0.000 0.493 149 K N 0.653 121.064 120.400 0.017 0.000 2.150 149 K HA 0.218 4.537 4.320 -0.001 0.000 0.261 149 K C -0.609 175.998 176.600 0.012 0.000 1.127 149 K CA -0.256 56.039 56.287 0.014 0.000 0.989 149 K CB -0.295 32.212 32.500 0.011 0.000 1.475 149 K HN 0.159 nan 8.250 nan 0.000 0.391 150 V N 4.139 124.063 119.914 0.017 0.000 2.385 150 V HA 0.048 4.167 4.120 -0.001 0.000 0.269 150 V C 1.283 177.382 176.094 0.008 0.000 1.043 150 V CA -0.189 62.116 62.300 0.009 0.000 0.906 150 V CB 0.681 32.516 31.823 0.020 0.000 0.995 150 V HN 0.846 nan 8.190 nan 0.000 0.467 151 E N 2.230 122.427 120.200 -0.005 0.000 2.414 151 E HA 0.183 4.533 4.350 -0.001 0.000 0.208 151 E C -0.452 176.138 176.600 -0.017 0.000 0.820 151 E CA -0.336 56.062 56.400 -0.002 0.000 1.143 151 E CB 0.774 30.475 29.700 0.001 0.000 1.150 151 E HN 0.564 nan 8.360 nan 0.000 0.540 152 D N 1.837 122.217 120.400 -0.034 0.000 2.308 152 D HA 0.388 5.028 4.640 -0.001 0.000 0.242 152 D C -0.939 175.297 176.300 -0.106 0.000 1.059 152 D CA -0.418 53.552 54.000 -0.050 0.000 0.830 152 D CB 2.921 43.705 40.800 -0.027 0.000 1.161 152 D HN -0.098 nan 8.370 nan 0.000 0.494 153 V N 2.072 121.893 119.914 -0.154 0.000 2.588 153 V HA 0.388 4.508 4.120 -0.001 0.000 0.304 153 V C 0.108 176.072 176.094 -0.215 0.000 1.042 153 V CA -0.531 61.593 62.300 -0.293 0.000 0.877 153 V CB 2.172 33.632 31.823 -0.604 0.000 0.996 153 V HN 0.483 nan 8.190 nan 0.000 0.425 154 T N 6.003 120.440 114.554 -0.195 0.000 2.792 154 T HA 0.661 5.011 4.350 -0.001 0.000 0.280 154 T C -0.355 174.288 174.700 -0.095 0.000 0.990 154 T CA -0.175 61.859 62.100 -0.110 0.000 0.960 154 T CB 1.098 69.936 68.868 -0.050 0.000 0.939 154 T HN 0.390 nan 8.240 nan 0.000 0.439 155 I N 4.176 124.729 120.570 -0.029 0.000 2.354 155 I HA 0.387 4.557 4.170 -0.001 0.000 0.292 155 I C -0.424 175.732 176.117 0.065 0.000 0.989 155 I CA -1.008 60.314 61.300 0.037 0.000 1.188 155 I CB 1.337 39.390 38.000 0.087 0.000 1.342 155 I HN 0.370 nan 8.210 nan 0.000 0.457 156 I N 5.335 125.969 120.570 0.107 0.000 2.312 156 I HA 0.529 4.698 4.170 -0.001 0.000 0.290 156 I C 0.594 176.805 176.117 0.157 0.000 1.008 156 I CA -0.359 61.025 61.300 0.141 0.000 1.226 156 I CB 0.291 38.420 38.000 0.216 0.000 1.371 156 I HN 0.814 nan 8.210 nan 0.000 0.468 157 G N 3.968 112.842 108.800 0.122 0.000 3.444 157 G HA2 0.032 3.991 3.960 -0.001 0.000 0.685 157 G HA3 0.032 3.991 3.960 -0.001 0.000 0.685 157 G C 0.079 175.023 174.900 0.073 0.000 1.145 157 G CA -0.535 44.628 45.100 0.105 0.000 0.973 157 G HN 1.073 nan 8.290 nan 0.000 0.525 158 G N 0.841 109.670 108.800 0.047 0.000 4.084 158 G HA2 0.675 4.634 3.960 -0.001 0.000 0.293 158 G HA3 0.675 4.634 3.960 -0.001 0.000 0.293 158 G C 0.823 175.729 174.900 0.010 0.000 1.303 158 G CA 0.854 45.967 45.100 0.021 0.000 1.289 158 G HN 1.256 nan 8.290 nan 0.000 0.609 159 G N -0.419 108.398 108.800 0.028 0.000 2.890 159 G HA2 0.516 4.476 3.960 -0.001 0.000 0.189 159 G HA3 0.516 4.476 3.960 -0.001 0.000 0.189 159 G C 1.322 176.242 174.900 0.032 0.000 1.342 159 G CA 0.357 45.477 45.100 0.033 0.000 1.026 159 G HN 0.341 nan 8.290 nan 0.000 0.579 160 A N -0.708 122.138 122.820 0.044 0.000 1.877 160 A HA 0.003 4.323 4.320 -0.001 0.000 0.216 160 A C 2.353 179.963 177.584 0.043 0.000 1.186 160 A CA 1.570 53.636 52.037 0.048 0.000 0.620 160 A CB -0.580 18.449 19.000 0.049 0.000 0.822 160 A HN 0.472 nan 8.150 nan 0.000 0.443 161 I N -0.536 120.061 120.570 0.045 0.000 2.353 161 I HA -0.145 4.025 4.170 -0.001 0.000 0.248 161 I C 2.683 178.836 176.117 0.059 0.000 1.119 161 I CA 1.008 62.334 61.300 0.043 0.000 1.417 161 I CB -0.698 37.335 38.000 0.054 0.000 1.078 161 I HN 0.404 nan 8.210 nan 0.000 0.421 162 G N 1.195 110.037 108.800 0.071 0.000 2.422 162 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.218 162 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.218 162 G C 1.736 176.690 174.900 0.090 0.000 1.146 162 G CA 0.428 45.582 45.100 0.091 0.000 0.769 162 G HN 0.226 nan 8.290 nan 0.000 0.547 163 L N -0.100 121.145 121.223 0.037 0.000 2.005 163 L HA -0.025 4.315 4.340 -0.001 0.000 0.207 163 L C 2.941 179.941 176.870 0.217 0.000 1.072 163 L CA 1.301 56.148 54.840 0.011 0.000 0.744 163 L CB -0.424 41.526 42.059 -0.183 0.000 0.895 163 L HN 0.264 nan 8.230 nan 0.000 0.433 164 E N -0.517 119.757 120.200 0.124 0.000 2.077 164 E HA -0.221 4.129 4.350 -0.001 0.000 0.193 164 E C 2.222 178.806 176.600 -0.026 0.000 0.989 164 E CA 1.088 57.524 56.400 0.060 0.000 0.800 164 E CB -0.028 29.644 29.700 -0.048 0.000 0.746 164 E HN 0.351 nan 8.360 nan 0.000 0.452 165 M N 0.018 119.612 119.600 -0.009 0.000 2.319 165 M HA -0.002 4.477 4.480 -0.001 0.000 0.265 165 M C 2.304 178.674 176.300 0.116 0.000 1.068 165 M CA 0.745 56.011 55.300 -0.057 0.000 1.118 165 M CB -0.812 31.819 32.600 0.050 0.000 1.395 165 M HN 0.082 nan 8.290 nan 0.000 0.435 166 A N 0.067 123.023 122.820 0.226 0.000 1.902 166 A HA -0.208 4.111 4.320 -0.001 0.000 0.217 166 A C 2.165 179.852 177.584 0.173 0.000 1.181 166 A CA 1.973 54.180 52.037 0.283 0.000 0.623 166 A CB -0.700 18.509 19.000 0.348 0.000 0.818 166 A HN 0.575 nan 8.150 nan 0.000 0.443 167 E N -0.784 119.475 120.200 0.098 0.000 2.031 167 E HA -0.173 4.177 4.350 -0.001 0.000 0.193 167 E C 2.036 178.593 176.600 -0.072 0.000 0.994 167 E CA 1.736 58.102 56.400 -0.057 0.000 0.800 167 E CB -0.251 29.412 29.700 -0.062 0.000 0.752 167 E HN 0.507 nan 8.360 nan 0.000 0.447 168 T N 0.353 114.822 114.554 -0.141 0.000 2.635 168 T HA -0.186 4.163 4.350 -0.001 0.000 0.267 168 T C 1.431 175.998 174.700 -0.221 0.000 1.040 168 T CA 1.763 63.709 62.100 -0.257 0.000 1.156 168 T CB -0.426 68.157 68.868 -0.474 0.000 0.863 168 T HN 0.177 nan 8.240 nan 0.000 0.430 169 F N 0.652 120.592 119.950 -0.017 0.000 2.234 169 F HA 0.001 4.528 4.527 -0.001 0.000 0.299 169 F C 2.405 178.203 175.800 -0.003 0.000 1.087 169 F CA 0.074 58.070 58.000 -0.007 0.000 1.340 169 F CB -0.978 38.024 39.000 0.004 0.000 1.031 169 F HN -0.014 nan 8.300 nan 0.000 0.500 170 V N -0.142 119.862 119.914 0.149 0.000 2.307 170 V HA -0.262 3.858 4.120 -0.001 0.000 0.245 170 V C 2.183 178.302 176.094 0.042 0.000 1.045 170 V CA 1.909 64.257 62.300 0.080 0.000 1.024 170 V CB -0.565 31.270 31.823 0.020 0.000 0.651 170 V HN 0.274 nan 8.190 nan 0.000 0.449 171 E N -0.058 120.143 120.200 0.001 0.000 2.118 171 E HA -0.187 4.162 4.350 -0.001 0.000 0.195 171 E C 1.916 178.523 176.600 0.012 0.000 0.992 171 E CA 1.082 57.477 56.400 -0.007 0.000 0.804 171 E CB -0.175 29.507 29.700 -0.030 0.000 0.741 171 E HN 0.500 nan 8.360 nan 0.000 0.458 172 L N -0.217 121.022 121.223 0.026 0.000 2.650 172 L HA 0.075 4.414 4.340 -0.001 0.000 0.235 172 L C 1.137 178.045 176.870 0.064 0.000 1.149 172 L CA 0.283 55.150 54.840 0.045 0.000 0.887 172 L CB -0.162 41.937 42.059 0.066 0.000 1.021 172 L HN 0.272 nan 8.230 nan 0.000 0.441 173 G N -0.109 108.728 108.800 0.061 0.000 2.176 173 G HA2 -0.233 3.727 3.960 -0.001 0.000 0.252 173 G HA3 -0.233 3.727 3.960 -0.001 0.000 0.252 173 G C 0.160 175.097 174.900 0.061 0.000 1.024 173 G CA -0.073 45.059 45.100 0.054 0.000 0.755 173 G HN 0.191 nan 8.290 nan 0.000 0.507 174 K N -0.145 120.308 120.400 0.089 0.000 2.087 174 K HA 0.450 4.770 4.320 -0.001 0.000 0.255 174 K C 0.365 176.998 176.600 0.055 0.000 0.988 174 K CA -0.918 55.411 56.287 0.071 0.000 0.915 174 K CB 1.188 33.741 32.500 0.088 0.000 1.043 174 K HN 0.259 nan 8.250 nan 0.000 0.457 175 K N 1.670 122.084 120.400 0.023 0.000 2.273 175 K HA 0.184 4.504 4.320 -0.001 0.000 0.287 175 K C -0.862 175.739 176.600 0.002 0.000 1.089 175 K CA -0.323 55.975 56.287 0.018 0.000 0.909 175 K CB 0.379 32.880 32.500 0.002 0.000 1.123 175 K HN 0.216 nan 8.250 nan 0.000 0.473 176 V N 5.206 125.138 119.914 0.029 0.000 2.427 176 V HA 0.397 4.516 4.120 -0.001 0.000 0.286 176 V C 0.085 176.184 176.094 0.010 0.000 1.034 176 V CA -0.750 61.562 62.300 0.020 0.000 0.893 176 V CB 1.294 33.173 31.823 0.094 0.000 0.982 176 V HN 0.735 nan 8.190 nan 0.000 0.452 177 R N 4.867 125.350 120.500 -0.028 0.000 2.637 177 R HA 0.774 5.114 4.340 -0.001 0.000 0.291 177 R C -1.258 175.030 176.300 -0.019 0.000 0.963 177 R CA -0.730 55.342 56.100 -0.047 0.000 0.901 177 R CB 1.664 31.890 30.300 -0.124 0.000 1.160 177 R HN 0.734 nan 8.270 nan 0.000 0.457 178 M N 5.271 124.870 119.600 -0.001 0.000 2.321 178 M HA 0.445 4.924 4.480 -0.001 0.000 0.315 178 M C -0.890 175.416 176.300 0.010 0.000 1.052 178 M CA -0.666 54.649 55.300 0.025 0.000 0.936 178 M CB 2.314 34.950 32.600 0.059 0.000 1.639 178 M HN 0.436 nan 8.290 nan 0.000 0.433 179 I N 2.064 122.647 120.570 0.022 0.000 2.389 179 I HA 0.408 4.577 4.170 -0.001 0.000 0.288 179 I C -0.570 175.574 176.117 0.045 0.000 0.999 179 I CA -0.601 60.714 61.300 0.024 0.000 1.129 179 I CB 1.744 39.759 38.000 0.025 0.000 1.288 179 I HN 0.571 nan 8.210 nan 0.000 0.444 180 E N 5.871 126.095 120.200 0.040 0.000 2.199 180 E HA 0.314 4.664 4.350 -0.001 0.000 0.265 180 E C 0.535 177.155 176.600 0.033 0.000 0.882 180 E CA -0.628 55.796 56.400 0.038 0.000 0.759 180 E CB 1.602 31.318 29.700 0.025 0.000 1.148 180 E HN 0.484 nan 8.360 nan 0.000 0.412 181 R N 3.776 124.302 120.500 0.043 0.000 2.081 181 R HA -0.007 4.332 4.340 -0.001 0.000 0.235 181 R C 0.129 176.436 176.300 0.011 0.000 1.131 181 R CA 0.925 57.049 56.100 0.040 0.000 0.960 181 R CB -0.029 30.308 30.300 0.062 0.000 0.856 181 R HN 0.627 nan 8.270 nan 0.000 0.436 182 N N -0.052 118.639 118.700 -0.015 0.000 2.322 182 N HA -0.030 4.709 4.740 -0.001 0.000 0.270 182 N C 0.077 175.556 175.510 -0.051 0.000 1.286 182 N CA -0.356 52.663 53.050 -0.052 0.000 0.948 182 N CB 0.378 38.797 38.487 -0.113 0.000 1.164 182 N HN 0.131 nan 8.380 nan 0.000 0.551 183 D N -0.628 119.734 120.400 -0.064 0.000 2.269 183 D HA -0.058 4.581 4.640 -0.001 0.000 0.208 183 D C 0.252 176.587 176.300 0.057 0.000 0.963 183 D CA 1.459 55.462 54.000 0.005 0.000 0.864 183 D CB -0.017 40.818 40.800 0.060 0.000 0.936 183 D HN 0.554 nan 8.370 nan 0.000 0.505 184 H N -1.283 117.779 119.070 -0.013 0.000 3.037 184 H HA 0.372 4.927 4.556 -0.001 0.000 0.355 184 H C -0.153 175.183 175.328 0.013 0.000 1.263 184 H CA -0.995 55.046 56.048 -0.013 0.000 1.129 184 H CB 1.053 30.798 29.762 -0.028 0.000 1.861 184 H HN -0.133 nan 8.280 nan 0.000 0.546 185 I N -1.161 119.490 120.570 0.135 0.000 2.823 185 I HA 0.486 4.655 4.170 -0.001 0.000 0.290 185 I C 1.067 177.285 176.117 0.168 0.000 1.091 185 I CA 0.351 61.695 61.300 0.073 0.000 1.365 185 I CB 0.688 38.704 38.000 0.027 0.000 1.427 185 I HN 0.951 nan 8.210 nan 0.000 0.583 186 G N 3.225 112.091 108.800 0.110 0.000 2.351 186 G HA2 -0.264 3.696 3.960 -0.001 0.000 0.297 186 G HA3 -0.264 3.696 3.960 -0.001 0.000 0.297 186 G C 0.615 175.709 174.900 0.325 0.000 1.054 186 G CA 0.462 45.713 45.100 0.251 0.000 1.123 186 G HN 1.264 nan 8.290 nan 0.000 0.512 187 T N -2.146 112.456 114.554 0.080 0.000 2.929 187 T HA -0.057 4.293 4.350 -0.001 0.000 0.271 187 T C 2.237 176.967 174.700 0.049 0.000 1.085 187 T CA 1.444 63.504 62.100 -0.068 0.000 1.125 187 T CB 0.010 68.790 68.868 -0.146 0.000 0.874 187 T HN 0.590 nan 8.240 nan 0.000 0.494 188 I N 0.318 120.904 120.570 0.027 0.000 3.001 188 I HA 0.187 4.356 4.170 -0.001 0.000 0.268 188 I C -0.119 175.872 176.117 -0.210 0.000 1.267 188 I CA -0.613 60.621 61.300 -0.111 0.000 1.472 188 I CB -0.520 37.366 38.000 -0.190 0.000 1.089 188 I HN 0.256 nan 8.210 nan 0.000 0.468 189 Y N 0.993 121.363 120.300 0.117 0.000 2.301 189 Y HA 0.253 4.803 4.550 -0.001 0.000 0.325 189 Y C 0.857 176.828 175.900 0.118 0.000 1.203 189 Y CA -0.971 57.193 58.100 0.107 0.000 1.255 189 Y CB 0.257 38.775 38.460 0.097 0.000 1.232 189 Y HN -0.031 nan 8.280 nan 0.000 0.501 190 D N 0.923 121.433 120.400 0.182 0.000 2.368 190 D HA 0.015 4.655 4.640 -0.001 0.000 0.240 190 D C 1.251 177.537 176.300 -0.024 0.000 1.169 190 D CA 0.583 54.634 54.000 0.085 0.000 0.906 190 D CB 1.098 41.934 40.800 0.060 0.000 1.187 190 D HN 0.882 nan 8.370 nan 0.000 0.435 191 G N 1.338 110.077 108.800 -0.101 0.000 2.513 191 G HA2 -0.316 3.643 3.960 -0.001 0.000 0.219 191 G HA3 -0.316 3.643 3.960 -0.001 0.000 0.219 191 G C 1.074 175.824 174.900 -0.250 0.000 1.160 191 G CA 1.310 46.241 45.100 -0.282 0.000 0.767 191 G HN 0.633 nan 8.290 nan 0.000 0.571 192 D N 0.097 120.416 120.400 -0.135 0.000 2.178 192 D HA -0.086 4.553 4.640 -0.001 0.000 0.202 192 D C 2.226 178.418 176.300 -0.179 0.000 0.974 192 D CA 0.783 54.695 54.000 -0.147 0.000 0.841 192 D CB -0.389 40.373 40.800 -0.064 0.000 0.953 192 D HN 0.274 nan 8.370 nan 0.000 0.478 193 M N 0.575 120.159 119.600 -0.027 0.000 2.334 193 M HA 0.239 4.719 4.480 -0.001 0.000 0.266 193 M C 2.374 178.676 176.300 0.004 0.000 1.082 193 M CA 0.745 56.120 55.300 0.125 0.000 1.141 193 M CB -0.873 31.885 32.600 0.263 0.000 1.380 193 M HN 0.162 nan 8.290 nan 0.000 0.440 194 A N 0.558 123.316 122.820 -0.103 0.000 1.972 194 A HA -0.165 4.154 4.320 -0.001 0.000 0.219 194 A C 2.043 179.541 177.584 -0.143 0.000 1.169 194 A CA 1.531 53.480 52.037 -0.146 0.000 0.635 194 A CB -0.679 18.064 19.000 -0.429 0.000 0.810 194 A HN 0.554 nan 8.150 nan 0.000 0.446 195 E N -1.125 118.920 120.200 -0.258 0.000 2.130 195 E HA -0.253 4.097 4.350 -0.001 0.000 0.196 195 E C 1.658 178.152 176.600 -0.177 0.000 0.998 195 E CA 1.761 58.010 56.400 -0.253 0.000 0.806 195 E CB -0.379 29.061 29.700 -0.433 0.000 0.738 195 E HN 0.887 nan 8.360 nan 0.000 0.459 196 Y N 0.423 120.675 120.300 -0.079 0.000 2.293 196 Y HA -0.167 4.383 4.550 -0.001 0.000 0.291 196 Y C 2.196 178.096 175.900 0.000 0.000 1.137 196 Y CA 0.532 58.581 58.100 -0.085 0.000 1.202 196 Y CB -0.160 38.206 38.460 -0.157 0.000 0.990 196 Y HN 0.035 nan 8.280 nan 0.000 0.537 197 I N -1.205 119.441 120.570 0.126 0.000 2.163 197 I HA -0.335 3.834 4.170 -0.001 0.000 0.240 197 I C 2.296 178.515 176.117 0.171 0.000 1.081 197 I CA 1.653 63.013 61.300 0.100 0.000 1.353 197 I CB -0.691 37.267 38.000 -0.070 0.000 1.054 197 I HN 0.194 nan 8.210 nan 0.000 0.407 198 Y N 2.279 122.593 120.300 0.023 0.000 2.207 198 Y HA -0.267 4.282 4.550 -0.001 0.000 0.287 198 Y C 2.461 178.394 175.900 0.056 0.000 1.156 198 Y CA 1.641 59.761 58.100 0.033 0.000 1.182 198 Y CB -0.237 38.215 38.460 -0.014 0.000 0.979 198 Y HN -0.010 nan 8.280 nan 0.000 0.521 199 K N -0.270 120.114 120.400 -0.027 0.000 2.057 199 K HA -0.231 4.089 4.320 -0.001 0.000 0.207 199 K C 2.059 178.616 176.600 -0.071 0.000 1.049 199 K CA 1.651 57.875 56.287 -0.104 0.000 0.931 199 K CB -0.198 32.314 32.500 0.021 0.000 0.714 199 K HN 0.243 nan 8.250 nan 0.000 0.440 200 E N 1.013 121.261 120.200 0.080 0.000 2.077 200 E HA -0.136 4.214 4.350 -0.001 0.000 0.193 200 E C 1.720 178.415 176.600 0.158 0.000 0.989 200 E CA 1.478 57.964 56.400 0.143 0.000 0.800 200 E CB -0.124 29.730 29.700 0.256 0.000 0.746 200 E HN 0.283 nan 8.360 nan 0.000 0.452 201 A N 0.347 123.313 122.820 0.243 0.000 1.898 201 A HA -0.179 4.141 4.320 -0.001 0.000 0.216 201 A C 2.099 179.675 177.584 -0.014 0.000 1.181 201 A CA 1.835 54.006 52.037 0.223 0.000 0.620 201 A CB -0.919 18.278 19.000 0.329 0.000 0.819 201 A HN 0.368 nan 8.150 nan 0.000 0.442 202 D N -0.591 119.686 120.400 -0.205 0.000 2.116 202 D HA -0.199 4.441 4.640 -0.001 0.000 0.193 202 D C 1.977 178.083 176.300 -0.324 0.000 0.998 202 D CA 1.698 55.512 54.000 -0.311 0.000 0.836 202 D CB -0.072 40.422 40.800 -0.510 0.000 0.951 202 D HN 0.475 nan 8.370 nan 0.000 0.449 203 K N -0.678 119.535 120.400 -0.311 0.000 2.147 203 K HA -0.154 4.165 4.320 -0.001 0.000 0.205 203 K C 1.085 177.275 176.600 -0.685 0.000 1.049 203 K CA 1.093 57.111 56.287 -0.447 0.000 0.936 203 K CB -0.012 32.263 32.500 -0.376 0.000 0.722 203 K HN 0.411 nan 8.250 nan 0.000 0.446 204 H N -0.633 118.238 119.070 -0.331 0.000 2.517 204 H HA 0.066 4.622 4.556 -0.001 0.000 0.282 204 H C -0.460 174.803 175.328 -0.108 0.000 1.023 204 H CA 0.229 56.147 56.048 -0.218 0.000 1.169 204 H CB 0.234 29.912 29.762 -0.140 0.000 1.454 204 H HN 0.327 nan 8.280 nan 0.000 0.556 205 H N -0.921 118.163 119.070 0.024 0.000 2.880 205 H HA -0.125 4.430 4.556 -0.001 0.000 0.304 205 H C -0.064 175.280 175.328 0.028 0.000 1.259 205 H CA 0.475 56.528 56.048 0.009 0.000 1.153 205 H CB -2.345 27.421 29.762 0.006 0.000 1.395 205 H HN 0.362 nan 8.280 nan 0.000 0.420 206 I N 1.409 122.031 120.570 0.086 0.000 2.297 206 I HA 0.087 4.256 4.170 -0.001 0.000 0.291 206 I C 1.056 177.205 176.117 0.053 0.000 1.033 206 I CA -0.016 61.339 61.300 0.091 0.000 1.253 206 I CB 1.305 39.392 38.000 0.144 0.000 1.396 206 I HN 0.128 nan 8.210 nan 0.000 0.476 207 E N 6.765 126.986 120.200 0.035 0.000 2.351 207 E HA 0.216 4.566 4.350 -0.001 0.000 0.266 207 E C -0.799 175.815 176.600 0.024 0.000 1.031 207 E CA -0.085 56.321 56.400 0.010 0.000 0.911 207 E CB 0.656 30.329 29.700 -0.046 0.000 0.986 207 E HN 0.480 nan 8.360 nan 0.000 0.446 208 I N 6.374 126.986 120.570 0.071 0.000 2.355 208 I HA 0.178 4.347 4.170 -0.001 0.000 0.288 208 I C -0.601 175.562 176.117 0.076 0.000 0.999 208 I CA -0.463 60.897 61.300 0.100 0.000 1.163 208 I CB 0.892 39.011 38.000 0.199 0.000 1.316 208 I HN 0.388 nan 8.210 nan 0.000 0.454 209 L N 6.356 127.593 121.223 0.023 0.000 2.276 209 L HA 0.451 4.791 4.340 -0.001 0.000 0.286 209 L C 0.157 177.043 176.870 0.027 0.000 1.024 209 L CA -0.189 54.657 54.840 0.010 0.000 0.826 209 L CB 1.296 43.332 42.059 -0.038 0.000 1.211 209 L HN 0.487 nan 8.230 nan 0.000 0.422 210 T N 1.746 116.316 114.554 0.028 0.000 2.943 210 T HA 0.222 4.571 4.350 -0.001 0.000 0.284 210 T C 0.772 175.482 174.700 0.017 0.000 1.015 210 T CA -0.277 61.836 62.100 0.021 0.000 1.042 210 T CB 0.822 69.697 68.868 0.011 0.000 1.055 210 T HN 0.704 nan 8.240 nan 0.000 0.500 211 N N 1.896 120.604 118.700 0.013 0.000 2.710 211 N HA -0.170 4.570 4.740 -0.001 0.000 0.249 211 N C -0.453 175.071 175.510 0.023 0.000 1.059 211 N CA 0.928 53.986 53.050 0.014 0.000 0.720 211 N CB -0.347 38.146 38.487 0.009 0.000 0.983 211 N HN 0.710 nan 8.380 nan 0.000 0.544 212 E N 0.211 120.429 120.200 0.030 0.000 2.210 212 E HA 0.311 4.660 4.350 -0.001 0.000 0.266 212 E C -0.971 175.647 176.600 0.031 0.000 0.883 212 E CA -0.656 55.766 56.400 0.037 0.000 0.761 212 E CB 0.884 30.618 29.700 0.057 0.000 1.156 212 E HN 0.127 nan 8.360 nan 0.000 0.412 213 N N 3.287 121.999 118.700 0.019 0.000 2.444 213 N HA 0.185 4.924 4.740 -0.001 0.000 0.262 213 N C -0.830 174.639 175.510 -0.069 0.000 0.974 213 N CA -0.407 52.650 53.050 0.013 0.000 0.933 213 N CB 1.916 40.425 38.487 0.036 0.000 1.137 213 N HN 0.211 nan 8.380 nan 0.000 0.498 214 V N 3.692 123.497 119.914 -0.183 0.000 2.529 214 V HA -0.048 4.072 4.120 -0.001 0.000 0.292 214 V C 1.648 177.401 176.094 -0.568 0.000 1.028 214 V CA 0.553 62.538 62.300 -0.524 0.000 1.074 214 V CB 0.546 31.700 31.823 -1.115 0.000 0.958 214 V HN 0.735 nan 8.190 nan 0.000 0.481 215 K N 4.185 124.308 120.400 -0.461 0.000 2.329 215 K HA 0.613 4.932 4.320 -0.001 0.000 0.198 215 K C 0.428 176.828 176.600 -0.334 0.000 1.085 215 K CA 0.551 56.674 56.287 -0.274 0.000 0.961 215 K CB 0.831 33.259 32.500 -0.120 0.000 0.971 215 K HN 0.646 nan 8.250 nan 0.000 0.502 216 A N 0.886 123.430 122.820 -0.460 0.000 2.589 216 A HA 0.604 4.924 4.320 -0.001 0.000 0.296 216 A C -1.837 175.515 177.584 -0.387 0.000 1.062 216 A CA -0.809 51.004 52.037 -0.374 0.000 0.686 216 A CB 0.857 19.772 19.000 -0.141 0.000 1.282 216 A HN 0.134 nan 8.150 nan 0.000 0.404 217 F N 1.893 121.811 119.950 -0.054 0.000 2.405 217 F HA 0.535 5.061 4.527 -0.001 0.000 0.355 217 F C 0.669 176.454 175.800 -0.026 0.000 1.121 217 F CA -0.717 57.254 58.000 -0.047 0.000 1.112 217 F CB 1.496 40.490 39.000 -0.011 0.000 1.126 217 F HN 0.288 nan 8.300 nan 0.000 0.481 218 K N 1.848 122.339 120.400 0.152 0.000 2.156 218 K HA 0.869 5.188 4.320 -0.001 0.000 0.254 218 K C 0.187 176.820 176.600 0.056 0.000 0.950 218 K CA -0.594 55.736 56.287 0.071 0.000 0.849 218 K CB 1.893 34.407 32.500 0.024 0.000 1.100 218 K HN 0.866 nan 8.250 nan 0.000 0.434 219 G N 1.274 110.097 108.800 0.039 0.000 2.350 219 G HA2 -0.046 3.914 3.960 -0.001 0.000 0.304 219 G HA3 -0.046 3.914 3.960 -0.001 0.000 0.304 219 G C -0.252 174.661 174.900 0.023 0.000 1.421 219 G CA -0.780 44.335 45.100 0.025 0.000 0.934 219 G HN 0.490 nan 8.290 nan 0.000 0.632 220 N N -0.132 118.577 118.700 0.015 0.000 2.284 220 N HA 0.003 4.743 4.740 -0.001 0.000 0.210 220 N C 2.029 177.548 175.510 0.014 0.000 1.029 220 N CA 1.198 54.256 53.050 0.013 0.000 1.039 220 N CB 0.058 38.551 38.487 0.009 0.000 1.268 220 N HN 0.801 nan 8.380 nan 0.000 0.546 221 E N 0.998 121.204 120.200 0.010 0.000 2.122 221 E HA 0.044 4.394 4.350 -0.001 0.000 0.190 221 E C 0.598 177.199 176.600 0.003 0.000 0.977 221 E CA 0.590 56.995 56.400 0.008 0.000 0.820 221 E CB 0.226 29.930 29.700 0.008 0.000 0.770 221 E HN 0.177 nan 8.360 nan 0.000 0.462 222 R N 1.020 121.520 120.500 -0.001 0.000 2.828 222 R HA 0.401 4.741 4.340 -0.001 0.000 0.264 222 R C -0.503 175.787 176.300 -0.016 0.000 1.022 222 R CA -0.818 55.274 56.100 -0.013 0.000 1.021 222 R CB 2.032 32.326 30.300 -0.010 0.000 1.163 222 R HN -0.015 nan 8.270 nan 0.000 0.494 223 V N 0.098 119.986 119.914 -0.043 0.000 2.740 223 V HA 0.063 4.183 4.120 -0.001 0.000 0.303 223 V C 0.743 176.819 176.094 -0.030 0.000 1.054 223 V CA 0.179 62.452 62.300 -0.046 0.000 1.106 223 V CB 0.758 32.505 31.823 -0.126 0.000 0.957 223 V HN 1.065 nan 8.190 nan 0.000 0.486 224 E N 2.245 122.439 120.200 -0.010 0.000 2.633 224 E HA 0.587 4.937 4.350 -0.001 0.000 0.222 224 E C 0.323 176.926 176.600 0.005 0.000 0.899 224 E CA 0.313 56.709 56.400 -0.005 0.000 1.292 224 E CB 1.188 30.888 29.700 0.000 0.000 1.257 224 E HN 0.986 nan 8.360 nan 0.000 0.626 225 A N 0.758 123.589 122.820 0.018 0.000 2.604 225 A HA 0.574 4.894 4.320 -0.001 0.000 0.295 225 A C -1.414 176.215 177.584 0.074 0.000 1.067 225 A CA -0.624 51.433 52.037 0.033 0.000 0.683 225 A CB 2.116 21.121 19.000 0.007 0.000 1.281 225 A HN 0.027 nan 8.150 nan 0.000 0.407 226 V N 1.566 121.537 119.914 0.094 0.000 2.384 226 V HA 0.444 4.564 4.120 -0.001 0.000 0.287 226 V C 0.107 176.195 176.094 -0.011 0.000 1.020 226 V CA -0.411 61.977 62.300 0.147 0.000 0.850 226 V CB 1.396 33.348 31.823 0.214 0.000 0.987 226 V HN 0.914 nan 8.190 nan 0.000 0.436 227 E N 3.060 123.209 120.200 -0.085 0.000 2.197 227 E HA 0.590 4.939 4.350 -0.001 0.000 0.281 227 E C -0.167 176.311 176.600 -0.203 0.000 0.995 227 E CA -0.263 56.031 56.400 -0.177 0.000 0.808 227 E CB 1.490 31.101 29.700 -0.150 0.000 1.093 227 E HN 0.902 nan 8.360 nan 0.000 0.394 228 T N 0.108 114.551 114.554 -0.185 0.000 2.773 228 T HA 0.175 4.525 4.350 -0.001 0.000 0.278 228 T C 0.723 175.364 174.700 -0.099 0.000 1.011 228 T CA -0.410 61.616 62.100 -0.124 0.000 1.014 228 T CB 0.944 69.809 68.868 -0.005 0.000 1.293 228 T HN 0.443 nan 8.240 nan 0.000 0.554 229 D N -0.412 119.956 120.400 -0.054 0.000 2.310 229 D HA -0.031 4.609 4.640 -0.001 0.000 0.212 229 D C 1.142 177.427 176.300 -0.024 0.000 0.965 229 D CA 0.860 54.839 54.000 -0.034 0.000 0.879 229 D CB -0.104 40.688 40.800 -0.013 0.000 0.921 229 D HN 0.670 nan 8.370 nan 0.000 0.510 230 K N -0.762 119.632 120.400 -0.010 0.000 2.402 230 K HA 0.446 4.766 4.320 -0.001 0.000 0.204 230 K C 0.613 177.202 176.600 -0.017 0.000 1.056 230 K CA 0.212 56.509 56.287 0.017 0.000 1.069 230 K CB 1.849 34.393 32.500 0.072 0.000 0.888 230 K HN 0.218 nan 8.250 nan 0.000 0.546 231 G N 0.100 108.807 108.800 -0.155 0.000 2.315 231 G HA2 0.111 4.071 3.960 -0.001 0.000 0.294 231 G HA3 0.111 4.071 3.960 -0.001 0.000 0.294 231 G C -1.521 172.933 174.900 -0.744 0.000 1.300 231 G CA -0.758 44.103 45.100 -0.397 0.000 0.843 231 G HN -0.130 nan 8.290 nan 0.000 0.527 232 T N 0.670 114.739 114.554 -0.808 0.000 2.840 232 T HA 0.657 5.007 4.350 -0.001 0.000 0.287 232 T C -1.454 172.880 174.700 -0.609 0.000 0.991 232 T CA -0.209 61.512 62.100 -0.631 0.000 0.964 232 T CB 0.996 69.698 68.868 -0.276 0.000 0.954 232 T HN 0.466 nan 8.240 nan 0.000 0.438 233 Y N 0.995 121.288 120.300 -0.011 0.000 2.391 233 Y HA 0.498 5.048 4.550 -0.001 0.000 0.341 233 Y C 0.451 176.344 175.900 -0.012 0.000 0.965 233 Y CA -1.452 56.641 58.100 -0.010 0.000 1.067 233 Y CB 1.479 39.933 38.460 -0.011 0.000 1.199 233 Y HN 0.463 nan 8.280 nan 0.000 0.450 234 K N 2.339 122.816 120.400 0.129 0.000 2.511 234 K HA 0.453 4.772 4.320 -0.001 0.000 0.280 234 K C -0.796 175.833 176.600 0.048 0.000 1.008 234 K CA 0.266 56.590 56.287 0.062 0.000 1.050 234 K CB 0.138 32.663 32.500 0.042 0.000 0.889 234 K HN 0.869 nan 8.250 nan 0.000 0.484 235 A N 4.187 127.015 122.820 0.013 0.000 2.459 235 A HA 0.276 4.595 4.320 -0.001 0.000 0.296 235 A C -0.820 176.734 177.584 -0.049 0.000 1.039 235 A CA -0.837 51.183 52.037 -0.029 0.000 0.698 235 A CB 1.227 20.202 19.000 -0.042 0.000 1.261 235 A HN 0.842 nan 8.150 nan 0.000 0.405 236 D N 0.851 121.213 120.400 -0.063 0.000 2.366 236 D HA 0.200 4.839 4.640 -0.001 0.000 0.205 236 D C -0.053 176.208 176.300 -0.066 0.000 1.022 236 D CA 0.759 54.729 54.000 -0.051 0.000 0.868 236 D CB 0.870 41.649 40.800 -0.035 0.000 0.953 236 D HN 0.391 nan 8.370 nan 0.000 0.514 237 L N 0.719 121.874 121.223 -0.114 0.000 2.588 237 L HA 0.291 4.631 4.340 -0.001 0.000 0.263 237 L C -1.949 174.802 176.870 -0.199 0.000 0.935 237 L CA -0.556 54.213 54.840 -0.118 0.000 0.891 237 L CB 2.337 44.327 42.059 -0.116 0.000 1.318 237 L HN -0.374 nan 8.230 nan 0.000 0.409 238 V N 5.183 124.979 119.914 -0.195 0.000 2.407 238 V HA 0.413 4.533 4.120 -0.001 0.000 0.291 238 V C -0.425 175.595 176.094 -0.124 0.000 1.018 238 V CA -0.493 61.655 62.300 -0.253 0.000 0.842 238 V CB 1.755 33.259 31.823 -0.532 0.000 0.996 238 V HN 0.552 nan 8.190 nan 0.000 0.426 239 L N 6.619 127.816 121.223 -0.044 0.000 2.264 239 L HA 0.594 4.933 4.340 -0.001 0.000 0.289 239 L C -0.312 176.629 176.870 0.118 0.000 1.044 239 L CA 0.130 55.029 54.840 0.099 0.000 0.807 239 L CB 1.501 43.682 42.059 0.203 0.000 1.192 239 L HN 0.471 nan 8.230 nan 0.000 0.425 240 V N 4.433 124.444 119.914 0.162 0.000 2.364 240 V HA 0.428 4.548 4.120 -0.001 0.000 0.272 240 V C 0.183 176.395 176.094 0.196 0.000 1.036 240 V CA -0.074 62.370 62.300 0.240 0.000 0.880 240 V CB 0.982 33.008 31.823 0.339 0.000 0.991 240 V HN 0.906 nan 8.190 nan 0.000 0.460 241 S N 2.686 118.496 115.700 0.184 0.000 2.235 241 S HA 0.229 4.699 4.470 -0.001 0.000 0.152 241 S C -0.055 174.625 174.600 0.134 0.000 1.649 241 S CA -0.274 58.011 58.200 0.141 0.000 1.277 241 S CB 0.893 64.166 63.200 0.123 0.000 1.299 241 S HN 0.812 nan 8.310 nan 0.000 0.388 242 V N -1.070 118.930 119.914 0.143 0.000 3.099 242 V HA 0.798 4.918 4.120 -0.001 0.000 0.356 242 V C 0.877 177.023 176.094 0.086 0.000 1.364 242 V CA 0.222 62.599 62.300 0.129 0.000 1.229 242 V CB -0.843 31.086 31.823 0.178 0.000 1.227 242 V HN 1.319 nan 8.190 nan 0.000 0.493 243 G N -0.004 108.843 108.800 0.078 0.000 2.483 243 G HA2 0.271 4.231 3.960 -0.001 0.000 0.521 243 G HA3 0.271 4.231 3.960 -0.001 0.000 0.521 243 G C -0.715 174.226 174.900 0.067 0.000 1.278 243 G CA 0.076 45.216 45.100 0.067 0.000 0.965 243 G HN 1.701 nan 8.290 nan 0.000 0.504 244 V N -3.520 116.438 119.914 0.074 0.000 3.181 244 V HA 0.979 5.098 4.120 -0.001 0.000 0.308 244 V C -0.367 175.781 176.094 0.090 0.000 1.214 244 V CA -0.651 61.698 62.300 0.082 0.000 1.053 244 V CB 2.096 33.974 31.823 0.093 0.000 1.069 244 V HN 1.243 nan 8.190 nan 0.000 0.441 245 K N 1.371 121.822 120.400 0.084 0.000 2.513 245 K HA 0.623 4.943 4.320 -0.001 0.000 0.251 245 K C -3.077 173.566 176.600 0.071 0.000 0.939 245 K CA -2.056 54.270 56.287 0.065 0.000 0.793 245 K CB 2.854 35.376 32.500 0.035 0.000 1.241 245 K HN 0.569 nan 8.250 nan 0.000 0.431 246 P HA 0.008 nan 4.420 nan 0.000 0.265 246 P C -0.893 176.439 177.300 0.054 0.000 1.193 246 P CA -0.142 62.983 63.100 0.041 0.000 0.765 246 P CB 0.392 32.058 31.700 -0.058 0.000 0.823 247 N N 1.950 120.706 118.700 0.093 0.000 3.178 247 N HA 0.037 4.777 4.740 -0.001 0.000 0.300 247 N C 0.534 176.176 175.510 0.220 0.000 1.242 247 N CA 0.366 53.504 53.050 0.145 0.000 1.192 247 N CB -0.350 38.223 38.487 0.143 0.000 1.463 247 N HN 0.458 nan 8.380 nan 0.000 0.539 248 T N -4.503 110.104 114.554 0.088 0.000 3.058 248 T HA 0.136 4.486 4.350 -0.001 0.000 0.278 248 T C 0.809 175.400 174.700 -0.183 0.000 0.974 248 T CA -0.321 61.716 62.100 -0.104 0.000 0.893 248 T CB 0.408 69.192 68.868 -0.140 0.000 1.138 248 T HN -0.129 nan 8.240 nan 0.000 0.529 249 D N 2.131 122.537 120.400 0.009 0.000 2.218 249 D HA -0.038 4.602 4.640 -0.001 0.000 0.204 249 D C 1.493 177.809 176.300 0.025 0.000 0.976 249 D CA 0.953 54.961 54.000 0.013 0.000 0.853 249 D CB -0.395 40.443 40.800 0.065 0.000 0.939 249 D HN 0.732 nan 8.370 nan 0.000 0.481 250 F N -0.488 119.469 119.950 0.013 0.000 2.699 250 F HA 0.105 4.632 4.527 -0.001 0.000 0.298 250 F C 1.615 177.433 175.800 0.029 0.000 1.154 250 F CA 0.295 58.310 58.000 0.025 0.000 1.457 250 F CB -0.559 38.464 39.000 0.038 0.000 1.106 250 F HN -0.132 nan 8.300 nan 0.000 0.585 251 L N -0.132 120.749 121.223 -0.571 0.000 2.529 251 L HA 0.122 4.461 4.340 -0.001 0.000 0.223 251 L C 0.704 177.464 176.870 -0.185 0.000 1.113 251 L CA -0.064 54.509 54.840 -0.444 0.000 0.861 251 L CB -0.482 41.239 42.059 -0.564 0.000 1.012 251 L HN -0.036 nan 8.230 nan 0.000 0.461 252 E N 1.136 121.259 120.200 -0.129 0.000 2.694 252 E HA 0.139 4.489 4.350 -0.001 0.000 0.250 252 E C 1.010 177.587 176.600 -0.039 0.000 0.963 252 E CA 1.076 57.434 56.400 -0.069 0.000 0.949 252 E CB 0.112 29.787 29.700 -0.042 0.000 0.911 252 E HN 0.333 nan 8.360 nan 0.000 0.500 253 G N 2.601 111.380 108.800 -0.035 0.000 2.184 253 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.206 253 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.206 253 G C 0.820 175.715 174.900 -0.008 0.000 0.995 253 G CA 0.538 45.629 45.100 -0.015 0.000 0.651 253 G HN 0.729 nan 8.290 nan 0.000 0.511 254 T N -2.354 112.187 114.554 -0.022 0.000 3.040 254 T HA 0.290 4.640 4.350 -0.001 0.000 0.250 254 T C 1.170 175.861 174.700 -0.014 0.000 1.058 254 T CA 1.002 63.098 62.100 -0.007 0.000 0.988 254 T CB 0.122 68.982 68.868 -0.013 0.000 0.993 254 T HN 1.324 nan 8.240 nan 0.000 0.519 255 N N 0.080 118.762 118.700 -0.030 0.000 2.965 255 N HA -0.165 4.574 4.740 -0.001 0.000 0.232 255 N C -0.621 174.859 175.510 -0.050 0.000 0.913 255 N CA 0.690 53.719 53.050 -0.035 0.000 0.981 255 N CB -2.256 36.219 38.487 -0.020 0.000 1.077 255 N HN 0.710 nan 8.380 nan 0.000 0.589 256 I N 1.999 122.532 120.570 -0.062 0.000 2.578 256 I HA 0.004 4.173 4.170 -0.001 0.000 0.286 256 I C 1.034 177.092 176.117 -0.097 0.000 1.126 256 I CA 0.072 61.323 61.300 -0.081 0.000 1.380 256 I CB 0.229 38.171 38.000 -0.096 0.000 1.408 256 I HN 0.081 nan 8.210 nan 0.000 0.532 257 R N 4.568 125.010 120.500 -0.097 0.000 2.537 257 R HA 0.219 4.559 4.340 -0.001 0.000 0.280 257 R C 0.123 176.346 176.300 -0.128 0.000 1.058 257 R CA 0.152 56.186 56.100 -0.110 0.000 1.057 257 R CB 0.614 30.848 30.300 -0.110 0.000 0.973 257 R HN 0.688 nan 8.270 nan 0.000 0.438 258 T N -0.446 114.026 114.554 -0.138 0.000 2.916 258 T HA 0.308 4.657 4.350 -0.001 0.000 0.292 258 T C -0.079 174.514 174.700 -0.177 0.000 1.055 258 T CA -1.274 60.735 62.100 -0.152 0.000 1.009 258 T CB 1.551 70.332 68.868 -0.144 0.000 1.118 258 T HN 0.603 nan 8.240 nan 0.000 0.497 259 N N 0.170 118.763 118.700 -0.178 0.000 2.374 259 N HA 0.147 4.887 4.740 -0.001 0.000 0.284 259 N C 0.767 176.160 175.510 -0.194 0.000 1.280 259 N CA -0.198 52.731 53.050 -0.201 0.000 0.963 259 N CB -0.444 37.969 38.487 -0.122 0.000 1.141 259 N HN 0.799 nan 8.380 nan 0.000 0.565 260 H N -1.315 117.721 119.070 -0.056 0.000 2.421 260 H HA -0.010 4.545 4.556 -0.001 0.000 0.298 260 H C 0.972 176.265 175.328 -0.058 0.000 1.087 260 H CA 1.736 57.756 56.048 -0.048 0.000 1.330 260 H CB 0.201 29.946 29.762 -0.029 0.000 1.388 260 H HN 0.621 nan 8.280 nan 0.000 0.526 261 K N -0.281 120.133 120.400 0.024 0.000 2.505 261 K HA 0.175 4.495 4.320 -0.001 0.000 0.192 261 K C 0.946 177.489 176.600 -0.096 0.000 1.025 261 K CA 0.661 56.928 56.287 -0.033 0.000 1.086 261 K CB 0.690 33.167 32.500 -0.039 0.000 0.840 261 K HN 0.357 nan 8.250 nan 0.000 0.514 262 G N 0.941 109.675 108.800 -0.111 0.000 2.176 262 G HA2 -0.309 3.651 3.960 -0.001 0.000 0.253 262 G HA3 -0.309 3.651 3.960 -0.001 0.000 0.253 262 G C 0.285 175.079 174.900 -0.177 0.000 0.979 262 G CA -0.054 44.971 45.100 -0.125 0.000 0.641 262 G HN 0.654 nan 8.290 nan 0.000 0.530 263 A N 0.328 122.985 122.820 -0.271 0.000 2.488 263 A HA 0.625 4.945 4.320 -0.001 0.000 0.249 263 A C 0.744 178.210 177.584 -0.197 0.000 1.083 263 A CA -0.021 51.830 52.037 -0.311 0.000 0.768 263 A CB 0.120 18.779 19.000 -0.567 0.000 1.017 263 A HN 0.826 nan 8.150 nan 0.000 0.496 264 I N 2.938 123.418 120.570 -0.150 0.000 2.587 264 I HA 0.010 4.180 4.170 -0.001 0.000 0.284 264 I C 0.415 176.459 176.117 -0.121 0.000 1.134 264 I CA 0.020 61.245 61.300 -0.126 0.000 1.410 264 I CB 0.353 38.294 38.000 -0.099 0.000 1.392 264 I HN 0.582 nan 8.210 nan 0.000 0.545 265 E N 6.490 126.609 120.200 -0.135 0.000 2.366 265 E HA 0.156 4.506 4.350 -0.001 0.000 0.266 265 E C -0.395 176.117 176.600 -0.146 0.000 1.015 265 E CA -0.005 56.299 56.400 -0.160 0.000 0.906 265 E CB 1.221 30.807 29.700 -0.190 0.000 0.979 265 E HN 0.435 nan 8.360 nan 0.000 0.443 266 V N 0.649 120.483 119.914 -0.134 0.000 2.823 266 V HA 0.464 4.584 4.120 -0.001 0.000 0.312 266 V C 0.091 176.135 176.094 -0.083 0.000 1.072 266 V CA -1.300 60.953 62.300 -0.079 0.000 0.937 266 V CB 1.885 33.706 31.823 -0.003 0.000 1.013 266 V HN 0.618 nan 8.190 nan 0.000 0.430 267 N N 3.529 122.188 118.700 -0.068 0.000 2.374 267 N HA 0.431 5.170 4.740 -0.001 0.000 0.284 267 N C 1.267 176.758 175.510 -0.032 0.000 1.280 267 N CA 0.154 53.169 53.050 -0.059 0.000 0.963 267 N CB 0.399 38.834 38.487 -0.086 0.000 1.141 267 N HN 0.984 nan 8.380 nan 0.000 0.565 268 A N -1.222 121.455 122.820 -0.239 0.000 2.032 268 A HA -0.162 4.158 4.320 -0.001 0.000 0.221 268 A C 1.090 178.495 177.584 -0.297 0.000 1.165 268 A CA 1.194 52.995 52.037 -0.394 0.000 0.645 268 A CB -1.156 17.353 19.000 -0.818 0.000 0.807 268 A HN 0.696 nan 8.150 nan 0.000 0.453 269 Y N -2.046 118.321 120.300 0.112 0.000 2.607 269 Y HA 0.246 4.795 4.550 -0.001 0.000 0.266 269 Y C 0.722 176.723 175.900 0.168 0.000 1.178 269 Y CA -0.299 57.881 58.100 0.133 0.000 1.226 269 Y CB 0.416 38.945 38.460 0.115 0.000 1.144 269 Y HN 0.123 nan 8.280 nan 0.000 0.528 270 M N -0.726 118.997 119.600 0.204 0.000 2.899 270 M HA -0.304 4.176 4.480 -0.001 0.000 0.195 270 M C -0.669 175.693 176.300 0.102 0.000 0.603 270 M CA 0.921 56.323 55.300 0.170 0.000 0.712 270 M CB -2.497 30.235 32.600 0.221 0.000 2.569 270 M HN 0.426 nan 8.290 nan 0.000 0.406 271 Q N 0.932 120.700 119.800 -0.053 0.000 2.261 271 Q HA 0.487 4.827 4.340 -0.001 0.000 0.252 271 Q C 1.138 177.015 176.000 -0.205 0.000 0.915 271 Q CA 0.142 55.733 55.803 -0.353 0.000 0.915 271 Q CB 1.325 29.878 28.738 -0.309 0.000 1.204 271 Q HN 0.470 nan 8.270 nan 0.000 0.421 272 T N -1.465 112.954 114.554 -0.224 0.000 2.729 272 T HA 0.039 4.388 4.350 -0.001 0.000 0.298 272 T C 1.153 175.774 174.700 -0.131 0.000 1.013 272 T CA -0.360 61.653 62.100 -0.145 0.000 0.957 272 T CB 0.385 69.184 68.868 -0.114 0.000 1.130 272 T HN 0.761 nan 8.240 nan 0.000 0.526 273 N N -0.495 118.144 118.700 -0.101 0.000 2.494 273 N HA -0.025 4.715 4.740 -0.001 0.000 0.182 273 N C 0.062 175.535 175.510 -0.061 0.000 1.076 273 N CA 0.077 53.080 53.050 -0.079 0.000 0.908 273 N CB -0.355 38.089 38.487 -0.072 0.000 0.967 273 N HN 0.381 nan 8.380 nan 0.000 0.449 274 V N 1.730 121.608 119.914 -0.060 0.000 2.407 274 V HA 0.115 4.235 4.120 -0.001 0.000 0.278 274 V C 0.539 176.618 176.094 -0.026 0.000 1.037 274 V CA -0.782 61.502 62.300 -0.026 0.000 0.900 274 V CB 1.372 33.193 31.823 -0.003 0.000 0.983 274 V HN 0.246 nan 8.190 nan 0.000 0.459 275 Q N 3.303 123.103 119.800 0.000 0.000 2.283 275 Q HA -0.057 4.282 4.340 -0.001 0.000 0.301 275 Q C 0.282 176.329 176.000 0.079 0.000 1.063 275 Q CA 0.675 56.488 55.803 0.016 0.000 0.952 275 Q CB 0.137 28.893 28.738 0.031 0.000 1.166 275 Q HN 0.829 nan 8.270 nan 0.000 0.381 276 D N 0.976 121.427 120.400 0.085 0.000 3.046 276 D HA -0.163 4.477 4.640 -0.001 0.000 0.210 276 D C -1.104 175.382 176.300 0.309 0.000 1.124 276 D CA 0.814 54.974 54.000 0.267 0.000 0.986 276 D CB -1.106 39.870 40.800 0.294 0.000 1.118 276 D HN 0.247 nan 8.370 nan 0.000 0.416 277 V N 0.976 120.944 119.914 0.091 0.000 2.398 277 V HA 0.505 4.625 4.120 -0.001 0.000 0.286 277 V C -0.054 175.991 176.094 -0.083 0.000 1.026 277 V CA -0.584 61.755 62.300 0.064 0.000 0.868 277 V CB 1.375 33.209 31.823 0.018 0.000 0.982 277 V HN -0.039 nan 8.190 nan 0.000 0.443 278 Y N 2.043 122.335 120.300 -0.014 0.000 2.562 278 Y HA 0.860 5.409 4.550 -0.001 0.000 0.343 278 Y C 0.304 176.192 175.900 -0.020 0.000 1.025 278 Y CA -0.750 57.349 58.100 -0.001 0.000 1.082 278 Y CB 2.267 40.736 38.460 0.015 0.000 1.264 278 Y HN 0.745 nan 8.280 nan 0.000 0.478 279 A N 0.834 123.728 122.820 0.123 0.000 2.556 279 A HA 0.998 5.318 4.320 -0.001 0.000 0.294 279 A C -1.588 176.024 177.584 0.046 0.000 1.091 279 A CA -0.279 51.794 52.037 0.061 0.000 0.704 279 A CB 1.500 20.505 19.000 0.008 0.000 1.300 279 A HN 1.181 nan 8.150 nan 0.000 0.406 280 A N -0.125 122.711 122.820 0.027 0.000 2.604 280 A HA 0.975 5.294 4.320 -0.001 0.000 0.295 280 A C 0.329 177.929 177.584 0.027 0.000 1.067 280 A CA 0.410 52.449 52.037 0.003 0.000 0.683 280 A CB 0.617 19.608 19.000 -0.016 0.000 1.281 280 A HN 2.944 nan 8.150 nan 0.000 0.407 281 G N 0.919 109.749 108.800 0.050 0.000 2.508 281 G HA2 -0.057 3.902 3.960 -0.001 0.000 0.220 281 G HA3 -0.057 3.902 3.960 -0.001 0.000 0.220 281 G C 0.108 175.144 174.900 0.227 0.000 1.287 281 G CA 0.611 45.762 45.100 0.085 0.000 0.916 281 G HN 0.858 nan 8.290 nan 0.000 0.574 282 D N -0.027 120.473 120.400 0.166 0.000 2.263 282 D HA -0.074 4.565 4.640 -0.001 0.000 0.208 282 D C 2.523 179.017 176.300 0.324 0.000 0.971 282 D CA 1.955 56.099 54.000 0.239 0.000 0.867 282 D CB -0.554 40.324 40.800 0.131 0.000 0.929 282 D HN 0.926 nan 8.370 nan 0.000 0.492 283 C N -0.479 118.928 119.300 0.178 0.000 2.522 283 C HA 0.630 5.089 4.460 -0.001 0.000 0.271 283 C C 1.229 176.233 174.990 0.023 0.000 1.425 283 C CA -0.584 58.495 59.018 0.102 0.000 1.751 283 C CB -1.037 26.748 27.740 0.074 0.000 1.775 283 C HN 0.119 nan 8.230 nan 0.000 0.557 284 A N 1.337 124.174 122.820 0.030 0.000 2.288 284 A HA 0.712 5.031 4.320 -0.001 0.000 0.328 284 A C 0.406 177.825 177.584 -0.274 0.000 1.123 284 A CA 0.407 52.394 52.037 -0.083 0.000 0.861 284 A CB 0.347 19.324 19.000 -0.039 0.000 1.272 284 A HN 0.669 nan 8.150 nan 0.000 0.490 285 T N -1.603 112.826 114.554 -0.209 0.000 2.874 285 T HA 0.560 4.910 4.350 -0.001 0.000 0.281 285 T C -0.516 174.087 174.700 -0.161 0.000 0.994 285 T CA -0.108 61.879 62.100 -0.188 0.000 1.015 285 T CB 0.314 69.219 68.868 0.062 0.000 1.028 285 T HN 0.595 nan 8.240 nan 0.000 0.523 286 H N -0.025 119.225 119.070 0.301 0.000 2.991 286 H HA 0.295 4.850 4.556 -0.001 0.000 0.304 286 H C -1.143 174.297 175.328 0.188 0.000 1.040 286 H CA -0.861 55.354 56.048 0.278 0.000 1.410 286 H CB 0.409 30.287 29.762 0.193 0.000 1.529 286 H HN 0.713 nan 8.280 nan 0.000 0.509 287 Y N 3.746 124.068 120.300 0.038 0.000 2.810 287 Y HA -0.078 4.472 4.550 -0.001 0.000 0.332 287 Y C -0.082 175.781 175.900 -0.062 0.000 1.243 287 Y CA 0.414 58.294 58.100 -0.366 0.000 1.537 287 Y CB 0.182 38.362 38.460 -0.466 0.000 1.265 287 Y HN 0.621 nan 8.280 nan 0.000 0.572 288 H N 6.534 125.119 119.070 -0.808 0.000 2.519 288 H HA 0.211 4.766 4.556 -0.001 0.000 0.316 288 H C 0.698 175.551 175.328 -0.792 0.000 1.065 288 H CA -0.220 55.499 56.048 -0.548 0.000 1.264 288 H CB 1.591 31.161 29.762 -0.319 0.000 1.413 288 H HN 0.773 nan 8.280 nan 0.000 0.465 289 V N 5.784 125.496 119.914 -0.337 0.000 2.332 289 V HA -0.258 3.861 4.120 -0.001 0.000 0.248 289 V C 2.130 178.197 176.094 -0.045 0.000 1.055 289 V CA 1.473 63.676 62.300 -0.161 0.000 1.038 289 V CB -0.324 31.425 31.823 -0.123 0.000 0.651 289 V HN 0.688 nan 8.190 nan 0.000 0.450 290 I N -0.581 120.090 120.570 0.170 0.000 2.628 290 I HA -0.023 4.146 4.170 -0.001 0.000 0.255 290 I C 2.285 178.347 176.117 -0.091 0.000 1.119 290 I CA 1.154 62.487 61.300 0.055 0.000 1.448 290 I CB -1.119 36.933 38.000 0.086 0.000 1.133 290 I HN 0.304 nan 8.210 nan 0.000 0.438 291 K N 1.038 121.286 120.400 -0.255 0.000 2.155 291 K HA -0.078 4.242 4.320 -0.001 0.000 0.203 291 K C 0.220 176.706 176.600 -0.190 0.000 1.052 291 K CA 0.563 56.665 56.287 -0.309 0.000 0.948 291 K CB 0.045 32.256 32.500 -0.482 0.000 0.728 291 K HN 0.276 nan 8.250 nan 0.000 0.448 292 E N 0.265 120.307 120.200 -0.263 0.000 3.070 292 E HA -0.208 4.142 4.350 -0.001 0.000 0.285 292 E C -0.219 176.346 176.600 -0.059 0.000 0.972 292 E CA 0.850 57.131 56.400 -0.199 0.000 0.915 292 E CB -1.974 27.732 29.700 0.010 0.000 1.466 292 E HN 0.522 nan 8.360 nan 0.000 0.432 293 I N -3.542 116.937 120.570 -0.151 0.000 3.145 293 I HA 0.525 4.694 4.170 -0.001 0.000 0.313 293 I C -0.060 176.055 176.117 -0.003 0.000 1.122 293 I CA -1.329 59.996 61.300 0.040 0.000 0.987 293 I CB 1.401 39.431 38.000 0.050 0.000 1.236 293 I HN -0.213 nan 8.210 nan 0.000 0.453 294 H N 2.112 121.250 119.070 0.114 0.000 2.864 294 H HA 0.337 4.892 4.556 -0.001 0.000 0.281 294 H C -0.634 174.756 175.328 0.103 0.000 1.093 294 H CA 0.348 56.480 56.048 0.140 0.000 1.453 294 H CB 0.266 30.107 29.762 0.131 0.000 1.462 294 H HN 0.471 nan 8.280 nan 0.000 0.480 295 D N 0.502 121.015 120.400 0.189 0.000 2.564 295 D HA 0.120 4.760 4.640 -0.001 0.000 0.273 295 D C -0.555 175.906 176.300 0.268 0.000 1.192 295 D CA -0.407 53.713 54.000 0.200 0.000 1.080 295 D CB 1.023 41.955 40.800 0.221 0.000 1.160 295 D HN 0.638 nan 8.370 nan 0.000 0.607 296 H N 0.615 119.784 119.070 0.165 0.000 3.108 296 H HA 0.325 4.881 4.556 -0.001 0.000 0.301 296 H C -1.061 174.435 175.328 0.281 0.000 1.139 296 H CA -0.294 55.878 56.048 0.206 0.000 1.552 296 H CB 0.025 29.826 29.762 0.066 0.000 1.663 296 H HN 0.207 nan 8.280 nan 0.000 0.517 297 I N 7.449 128.142 120.570 0.207 0.000 2.621 297 I HA 0.203 4.373 4.170 -0.001 0.000 0.276 297 I C -2.400 173.568 176.117 -0.249 0.000 1.118 297 I CA -1.794 59.472 61.300 -0.056 0.000 1.159 297 I CB 1.415 39.403 38.000 -0.020 0.000 1.357 297 I HN 0.316 nan 8.210 nan 0.000 0.513 298 P HA 0.289 nan 4.420 nan 0.000 0.270 298 P C -0.637 176.567 177.300 -0.160 0.000 1.242 298 P CA 0.099 63.069 63.100 -0.218 0.000 0.768 298 P CB 1.674 33.267 31.700 -0.178 0.000 0.820 299 I N 2.089 122.553 120.570 -0.176 0.000 2.908 299 I HA 0.400 4.569 4.170 -0.001 0.000 0.300 299 I C 1.293 177.349 176.117 -0.103 0.000 1.385 299 I CA -0.529 60.701 61.300 -0.117 0.000 1.004 299 I CB 1.865 39.798 38.000 -0.110 0.000 1.309 299 I HN 0.380 nan 8.210 nan 0.000 0.449 300 G N 1.695 110.453 108.800 -0.070 0.000 2.422 300 G HA2 -0.213 3.747 3.960 -0.001 0.000 0.218 300 G HA3 -0.213 3.747 3.960 -0.001 0.000 0.218 300 G C 1.179 176.044 174.900 -0.057 0.000 1.146 300 G CA 1.546 46.607 45.100 -0.064 0.000 0.769 300 G HN 0.760 nan 8.290 nan 0.000 0.547 301 T N -0.966 113.558 114.554 -0.050 0.000 2.652 301 T HA -0.169 4.181 4.350 -0.001 0.000 0.267 301 T C 2.304 176.988 174.700 -0.027 0.000 1.039 301 T CA 2.180 64.259 62.100 -0.035 0.000 1.153 301 T CB -1.089 67.760 68.868 -0.032 0.000 0.863 301 T HN 0.150 nan 8.240 nan 0.000 0.428 302 T N 2.197 116.719 114.554 -0.052 0.000 2.720 302 T HA 0.026 4.376 4.350 -0.001 0.000 0.268 302 T C 2.449 177.098 174.700 -0.085 0.000 1.037 302 T CA 1.398 63.467 62.100 -0.052 0.000 1.144 302 T CB -0.880 67.872 68.868 -0.194 0.000 0.864 302 T HN 0.624 nan 8.240 nan 0.000 0.444 303 A N 2.230 124.996 122.820 -0.090 0.000 1.902 303 A HA -0.153 4.167 4.320 -0.001 0.000 0.217 303 A C 2.305 179.857 177.584 -0.053 0.000 1.181 303 A CA 1.470 53.469 52.037 -0.064 0.000 0.623 303 A CB -0.557 18.411 19.000 -0.053 0.000 0.818 303 A HN 0.386 nan 8.150 nan 0.000 0.443 304 N N -0.009 118.666 118.700 -0.041 0.000 2.142 304 N HA -0.110 4.630 4.740 -0.001 0.000 0.186 304 N C 1.674 177.176 175.510 -0.014 0.000 1.023 304 N CA 1.441 54.474 53.050 -0.028 0.000 0.852 304 N CB -0.330 38.143 38.487 -0.022 0.000 0.998 304 N HN 0.547 nan 8.380 nan 0.000 0.424 305 K N 1.123 121.529 120.400 0.010 0.000 1.991 305 K HA -0.135 4.184 4.320 -0.001 0.000 0.212 305 K C 2.105 178.714 176.600 0.015 0.000 1.049 305 K CA 1.246 57.572 56.287 0.065 0.000 0.932 305 K CB -0.201 32.408 32.500 0.182 0.000 0.717 305 K HN 0.290 nan 8.250 nan 0.000 0.441 306 Q N -0.290 119.438 119.800 -0.120 0.000 2.124 306 Q HA -0.127 4.212 4.340 -0.001 0.000 0.202 306 Q C 2.281 178.225 176.000 -0.093 0.000 0.977 306 Q CA 1.436 57.097 55.803 -0.236 0.000 0.850 306 Q CB -0.221 28.309 28.738 -0.346 0.000 0.901 306 Q HN 0.499 nan 8.270 nan 0.000 0.429 307 G N 1.070 109.832 108.800 -0.063 0.000 2.421 307 G HA2 -0.300 3.659 3.960 -0.001 0.000 0.216 307 G HA3 -0.300 3.659 3.960 -0.001 0.000 0.216 307 G C 1.369 176.243 174.900 -0.045 0.000 1.171 307 G CA 0.825 45.896 45.100 -0.049 0.000 0.775 307 G HN 0.234 nan 8.290 nan 0.000 0.543 308 R N 0.036 120.519 120.500 -0.030 0.000 2.080 308 R HA 0.008 4.347 4.340 -0.001 0.000 0.236 308 R C 2.585 178.880 176.300 -0.009 0.000 1.137 308 R CA 1.351 57.438 56.100 -0.023 0.000 0.943 308 R CB -0.449 29.849 30.300 -0.004 0.000 0.846 308 R HN 0.382 nan 8.270 nan 0.000 0.431 309 L N 0.226 121.465 121.223 0.025 0.000 2.042 309 L HA -0.155 4.184 4.340 -0.001 0.000 0.210 309 L C 2.761 179.663 176.870 0.053 0.000 1.076 309 L CA 1.337 56.217 54.840 0.067 0.000 0.749 309 L CB -0.667 41.470 42.059 0.129 0.000 0.893 309 L HN 0.391 nan 8.230 nan 0.000 0.432 310 A N 0.440 123.274 122.820 0.023 0.000 1.902 310 A HA -0.137 4.183 4.320 -0.001 0.000 0.217 310 A C 2.422 179.934 177.584 -0.120 0.000 1.181 310 A CA 1.782 53.827 52.037 0.012 0.000 0.623 310 A CB -1.293 17.716 19.000 0.015 0.000 0.818 310 A HN 0.443 nan 8.150 nan 0.000 0.443 311 G N -0.118 108.609 108.800 -0.122 0.000 2.459 311 G HA2 -0.220 3.740 3.960 -0.001 0.000 0.217 311 G HA3 -0.220 3.740 3.960 -0.001 0.000 0.217 311 G C 1.584 176.384 174.900 -0.166 0.000 1.183 311 G CA 1.148 46.139 45.100 -0.182 0.000 0.776 311 G HN 0.430 nan 8.290 nan 0.000 0.552 312 L N 0.407 121.577 121.223 -0.087 0.000 2.017 312 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 312 L C 2.770 179.616 176.870 -0.040 0.000 1.073 312 L CA 1.037 55.846 54.840 -0.053 0.000 0.745 312 L CB -0.375 41.681 42.059 -0.006 0.000 0.894 312 L HN 0.177 nan 8.230 nan 0.000 0.432 313 N N -0.256 118.440 118.700 -0.006 0.000 2.244 313 N HA -0.145 4.595 4.740 -0.001 0.000 0.183 313 N C 1.867 177.362 175.510 -0.025 0.000 1.016 313 N CA 1.313 54.392 53.050 0.049 0.000 0.866 313 N CB -0.127 38.494 38.487 0.224 0.000 0.980 313 N HN 0.378 nan 8.380 nan 0.000 0.430 314 M N 0.328 119.767 119.600 -0.269 0.000 2.279 314 M HA -0.065 4.414 4.480 -0.001 0.000 0.264 314 M C 1.495 177.787 176.300 -0.013 0.000 1.062 314 M CA 1.052 56.151 55.300 -0.335 0.000 1.099 314 M CB -0.081 32.248 32.600 -0.451 0.000 1.394 314 M HN 0.030 nan 8.290 nan 0.000 0.426 315 L N -0.501 120.694 121.223 -0.047 0.000 2.591 315 L HA -0.010 4.329 4.340 -0.001 0.000 0.228 315 L C -0.045 176.843 176.870 0.029 0.000 1.133 315 L CA -0.116 54.732 54.840 0.013 0.000 0.880 315 L CB -0.277 41.751 42.059 -0.051 0.000 1.033 315 L HN 0.263 nan 8.230 nan 0.000 0.450 316 D N 0.021 120.434 120.400 0.022 0.000 2.870 316 D HA -0.140 4.499 4.640 -0.001 0.000 0.228 316 D C -0.105 176.186 176.300 -0.016 0.000 1.147 316 D CA 0.767 54.772 54.000 0.008 0.000 0.757 316 D CB -0.694 40.119 40.800 0.021 0.000 1.091 316 D HN 0.224 nan 8.370 nan 0.000 0.429 317 K N 1.027 121.417 120.400 -0.017 0.000 2.229 317 K HA 0.223 4.543 4.320 -0.001 0.000 0.247 317 K C 0.469 177.056 176.600 -0.022 0.000 1.117 317 K CA -0.711 55.566 56.287 -0.017 0.000 1.036 317 K CB 0.661 33.155 32.500 -0.010 0.000 1.654 317 K HN 0.031 nan 8.250 nan 0.000 0.405 318 R N 2.396 122.857 120.500 -0.064 0.000 2.446 318 R HA 0.018 4.358 4.340 -0.001 0.000 0.314 318 R C -0.371 175.918 176.300 -0.018 0.000 1.003 318 R CA 0.516 56.528 56.100 -0.147 0.000 1.018 318 R CB 0.051 30.188 30.300 -0.272 0.000 0.945 318 R HN 0.430 nan 8.270 nan 0.000 0.419 319 R N 2.955 123.519 120.500 0.107 0.000 2.510 319 R HA 0.514 4.853 4.340 -0.001 0.000 0.287 319 R C -1.416 175.118 176.300 0.391 0.000 1.084 319 R CA -0.534 55.697 56.100 0.218 0.000 0.934 319 R CB 1.471 31.858 30.300 0.144 0.000 1.201 319 R HN 0.722 nan 8.270 nan 0.000 0.431 320 A N 4.010 127.055 122.820 0.376 0.000 2.354 320 A HA 0.317 4.637 4.320 -0.001 0.000 0.269 320 A C -0.732 176.976 177.584 0.207 0.000 1.109 320 A CA -0.339 51.834 52.037 0.226 0.000 0.800 320 A CB 0.221 19.251 19.000 0.050 0.000 1.045 320 A HN 0.627 nan 8.150 nan 0.000 0.489 321 F N 2.495 122.466 119.950 0.034 0.000 2.472 321 F HA 0.320 4.847 4.527 -0.001 0.000 0.364 321 F C 1.040 176.862 175.800 0.038 0.000 1.090 321 F CA -0.526 57.509 58.000 0.058 0.000 1.188 321 F CB 0.911 39.956 39.000 0.075 0.000 1.105 321 F HN 0.557 nan 8.300 nan 0.000 0.536 322 K N 4.171 124.336 120.400 -0.392 0.000 2.296 322 K HA 0.298 4.617 4.320 -0.001 0.000 0.200 322 K C 0.815 177.160 176.600 -0.425 0.000 1.048 322 K CA 0.773 56.881 56.287 -0.300 0.000 0.966 322 K CB -0.710 31.783 32.500 -0.012 0.000 0.754 322 K HN 0.921 nan 8.250 nan 0.000 0.466 323 G N 0.069 108.185 108.800 -1.140 0.000 2.440 323 G HA2 -0.165 3.794 3.960 -0.001 0.000 0.684 323 G HA3 -0.165 3.794 3.960 -0.001 0.000 0.684 323 G C -0.780 173.829 174.900 -0.484 0.000 1.309 323 G CA -0.414 44.241 45.100 -0.742 0.000 0.931 323 G HN 0.025 nan 8.290 nan 0.000 0.612 324 T N -0.852 113.589 114.554 -0.187 0.000 2.899 324 T HA 0.628 4.978 4.350 -0.001 0.000 0.284 324 T C 1.488 175.928 174.700 -0.432 0.000 1.004 324 T CA -0.153 61.839 62.100 -0.180 0.000 1.043 324 T CB 0.749 69.558 68.868 -0.099 0.000 1.013 324 T HN 0.724 nan 8.240 nan 0.000 0.518 325 L N 2.194 123.212 121.223 -0.340 0.000 2.766 325 L HA 0.356 4.696 4.340 -0.001 0.000 0.242 325 L C 1.826 178.516 176.870 -0.300 0.000 1.136 325 L CA 0.092 54.713 54.840 -0.365 0.000 0.933 325 L CB 0.169 42.165 42.059 -0.105 0.000 1.241 325 L HN 1.005 nan 8.230 nan 0.000 0.522 326 G N 0.629 109.277 108.800 -0.253 0.000 2.143 326 G HA2 -0.266 3.694 3.960 -0.001 0.000 0.248 326 G HA3 -0.266 3.694 3.960 -0.001 0.000 0.248 326 G C 0.336 175.204 174.900 -0.053 0.000 0.991 326 G CA 0.363 45.419 45.100 -0.074 0.000 0.689 326 G HN 0.261 nan 8.290 nan 0.000 0.522 327 T N 0.380 114.897 114.554 -0.062 0.000 2.946 327 T HA 0.501 4.850 4.350 -0.001 0.000 0.311 327 T C 0.757 175.439 174.700 -0.030 0.000 1.063 327 T CA 0.876 62.955 62.100 -0.036 0.000 1.139 327 T CB 1.636 70.485 68.868 -0.031 0.000 0.994 327 T HN 1.543 nan 8.240 nan 0.000 0.547 328 G N 1.098 109.894 108.800 -0.008 0.000 2.742 328 G HA2 0.620 4.580 3.960 -0.001 0.000 0.296 328 G HA3 0.620 4.580 3.960 -0.001 0.000 0.296 328 G C -1.803 173.134 174.900 0.062 0.000 1.436 328 G CA -0.622 44.486 45.100 0.015 0.000 0.928 328 G HN 0.818 nan 8.290 nan 0.000 0.520 329 I N 1.038 121.652 120.570 0.074 0.000 2.656 329 I HA 0.696 4.865 4.170 -0.001 0.000 0.292 329 I C -1.395 174.790 176.117 0.113 0.000 1.144 329 I CA -1.235 60.127 61.300 0.102 0.000 1.038 329 I CB 1.957 40.001 38.000 0.074 0.000 1.244 329 I HN 0.404 nan 8.210 nan 0.000 0.420 330 I N 6.835 127.489 120.570 0.139 0.000 2.533 330 I HA 0.364 4.534 4.170 -0.001 0.000 0.290 330 I C -0.628 175.586 176.117 0.162 0.000 1.056 330 I CA -0.727 60.663 61.300 0.150 0.000 1.057 330 I CB 2.063 40.153 38.000 0.150 0.000 1.240 330 I HN 0.437 nan 8.210 nan 0.000 0.423 331 K N 5.794 126.303 120.400 0.181 0.000 2.312 331 K HA 0.330 4.650 4.320 -0.001 0.000 0.287 331 K C -1.537 175.215 176.600 0.254 0.000 1.062 331 K CA -0.191 56.204 56.287 0.180 0.000 0.934 331 K CB 0.704 33.300 32.500 0.161 0.000 1.027 331 K HN 0.471 nan 8.250 nan 0.000 0.478 332 F N 8.123 128.096 119.950 0.038 0.000 2.646 332 F HA 0.207 4.734 4.527 -0.001 0.000 0.364 332 F C 0.092 175.880 175.800 -0.020 0.000 1.137 332 F CA -0.566 57.442 58.000 0.013 0.000 1.085 332 F CB 0.331 39.340 39.000 0.017 0.000 1.331 332 F HN 0.733 nan 8.300 nan 0.000 0.472 333 M N 2.258 121.547 119.600 -0.519 0.000 7.319 333 M HA -0.439 4.041 4.480 -0.001 0.000 0.304 333 M C 0.801 176.950 176.300 -0.251 0.000 0.480 333 M CA 2.266 57.225 55.300 -0.568 0.000 1.311 333 M CB -1.675 30.309 32.600 -1.026 0.000 0.421 333 M HN 0.639 nan 8.290 nan 0.000 0.665 334 N N 0.452 119.058 118.700 -0.156 0.000 2.412 334 N HA 0.366 5.106 4.740 -0.001 0.000 0.184 334 N C 0.097 175.619 175.510 0.021 0.000 1.101 334 N CA -0.110 52.932 53.050 -0.013 0.000 0.881 334 N CB 0.244 38.773 38.487 0.071 0.000 0.969 334 N HN 0.225 nan 8.380 nan 0.000 0.459 335 L N 0.192 121.438 121.223 0.038 0.000 2.344 335 L HA 0.390 4.729 4.340 -0.001 0.000 0.272 335 L C -0.089 176.842 176.870 0.101 0.000 1.035 335 L CA -0.508 54.387 54.840 0.092 0.000 0.807 335 L CB 1.848 44.002 42.059 0.158 0.000 1.237 335 L HN -0.076 nan 8.230 nan 0.000 0.442 336 T N 3.194 117.798 114.554 0.082 0.000 2.797 336 T HA 0.569 4.918 4.350 -0.001 0.000 0.279 336 T C -0.401 174.347 174.700 0.080 0.000 0.991 336 T CA -0.410 61.740 62.100 0.085 0.000 0.979 336 T CB 0.971 69.874 68.868 0.060 0.000 0.943 336 T HN 0.258 nan 8.240 nan 0.000 0.444 337 L N 2.931 124.212 121.223 0.097 0.000 2.316 337 L HA 0.788 5.128 4.340 -0.001 0.000 0.280 337 L C 0.002 177.005 176.870 0.222 0.000 1.006 337 L CA -0.947 53.938 54.840 0.075 0.000 0.836 337 L CB 1.125 43.161 42.059 -0.038 0.000 1.221 337 L HN 0.667 nan 8.230 nan 0.000 0.418 338 A N 3.845 126.820 122.820 0.258 0.000 2.365 338 A HA 0.981 5.301 4.320 -0.001 0.000 0.318 338 A C -0.685 177.065 177.584 0.277 0.000 1.091 338 A CA -0.679 51.501 52.037 0.238 0.000 0.763 338 A CB 1.809 20.889 19.000 0.133 0.000 1.248 338 A HN 0.823 nan 8.150 nan 0.000 0.442 339 R N -0.199 120.379 120.500 0.130 0.000 2.739 339 R HA 0.918 5.257 4.340 -0.001 0.000 0.271 339 R C -0.799 175.492 176.300 -0.015 0.000 1.010 339 R CA -0.166 55.936 56.100 0.003 0.000 0.897 339 R CB 1.401 31.534 30.300 -0.278 0.000 1.236 339 R HN 0.767 nan 8.270 nan 0.000 0.466 340 T N -0.354 114.189 114.554 -0.019 0.000 2.827 340 T HA 0.576 4.926 4.350 -0.001 0.000 0.328 340 T C 0.044 174.748 174.700 0.006 0.000 1.598 340 T CA 0.476 62.571 62.100 -0.008 0.000 1.043 340 T CB 0.849 69.721 68.868 0.006 0.000 1.447 340 T HN 1.583 nan 8.240 nan 0.000 0.491 341 G N 2.043 110.864 108.800 0.036 0.000 2.566 341 G HA2 -0.184 3.775 3.960 -0.001 0.000 0.280 341 G HA3 -0.184 3.775 3.960 -0.001 0.000 0.280 341 G C -0.696 174.228 174.900 0.040 0.000 1.225 341 G CA 0.100 45.251 45.100 0.086 0.000 0.966 341 G HN 1.005 nan 8.290 nan 0.000 0.560 342 L N 2.019 123.223 121.223 -0.032 0.000 2.292 342 L HA 0.426 4.766 4.340 -0.001 0.000 0.284 342 L C 0.797 177.581 176.870 -0.143 0.000 1.065 342 L CA -0.731 54.038 54.840 -0.118 0.000 0.806 342 L CB 1.229 43.182 42.059 -0.177 0.000 1.175 342 L HN 0.878 nan 8.230 nan 0.000 0.431 343 N N 1.191 119.798 118.700 -0.155 0.000 2.418 343 N HA 0.105 4.845 4.740 -0.001 0.000 0.283 343 N C 0.425 175.784 175.510 -0.253 0.000 1.267 343 N CA -0.567 52.385 53.050 -0.163 0.000 0.975 343 N CB 0.461 38.875 38.487 -0.121 0.000 1.167 343 N HN 0.494 nan 8.380 nan 0.000 0.581 344 E N -0.610 119.454 120.200 -0.228 0.000 2.106 344 E HA -0.152 4.198 4.350 -0.001 0.000 0.192 344 E C 1.367 177.842 176.600 -0.208 0.000 0.984 344 E CA 1.040 57.249 56.400 -0.318 0.000 0.806 344 E CB -0.069 29.572 29.700 -0.098 0.000 0.750 344 E HN 0.652 nan 8.360 nan 0.000 0.458 345 K N 1.039 121.369 120.400 -0.116 0.000 2.097 345 K HA -0.132 4.188 4.320 -0.001 0.000 0.205 345 K C 1.771 178.303 176.600 -0.113 0.000 1.050 345 K CA 1.154 57.392 56.287 -0.082 0.000 0.938 345 K CB -0.201 32.273 32.500 -0.043 0.000 0.718 345 K HN 0.117 nan 8.250 nan 0.000 0.442 346 E N 1.406 121.521 120.200 -0.142 0.000 2.047 346 E HA -0.145 4.205 4.350 -0.001 0.000 0.191 346 E C 2.285 178.778 176.600 -0.178 0.000 0.987 346 E CA 1.125 57.434 56.400 -0.152 0.000 0.799 346 E CB -0.237 29.363 29.700 -0.167 0.000 0.752 346 E HN 0.439 nan 8.360 nan 0.000 0.449 347 A N 1.847 124.515 122.820 -0.255 0.000 1.883 347 A HA -0.276 4.044 4.320 -0.001 0.000 0.217 347 A C 1.987 179.496 177.584 -0.126 0.000 1.186 347 A CA 1.814 53.697 52.037 -0.257 0.000 0.624 347 A CB -0.415 18.221 19.000 -0.606 0.000 0.822 347 A HN 0.062 nan 8.150 nan 0.000 0.444 348 K N -0.979 119.356 120.400 -0.108 0.000 2.032 348 K HA -0.119 4.201 4.320 -0.001 0.000 0.209 348 K C 2.149 178.593 176.600 -0.259 0.000 1.048 348 K CA 1.204 57.426 56.287 -0.109 0.000 0.927 348 K CB -0.571 31.896 32.500 -0.056 0.000 0.712 348 K HN 0.480 nan 8.250 nan 0.000 0.441 349 G N 1.167 109.874 108.800 -0.156 0.000 2.450 349 G HA2 -0.230 3.730 3.960 -0.001 0.000 0.220 349 G HA3 -0.230 3.730 3.960 -0.001 0.000 0.220 349 G C 1.364 176.249 174.900 -0.025 0.000 1.130 349 G CA 0.673 45.715 45.100 -0.097 0.000 0.760 349 G HN 0.133 nan 8.290 nan 0.000 0.557 350 L N -0.551 120.647 121.223 -0.042 0.000 2.558 350 L HA 0.179 4.519 4.340 -0.001 0.000 0.225 350 L C 0.735 177.686 176.870 0.136 0.000 1.128 350 L CA 0.038 54.899 54.840 0.034 0.000 0.868 350 L CB -0.237 41.802 42.059 -0.032 0.000 1.006 350 L HN 0.376 nan 8.230 nan 0.000 0.454 351 H N -0.564 118.512 119.070 0.010 0.000 2.713 351 H HA -0.153 4.402 4.556 -0.001 0.000 0.311 351 H C 0.171 175.516 175.328 0.027 0.000 1.175 351 H CA 0.389 56.451 56.048 0.023 0.000 1.143 351 H CB -1.768 28.001 29.762 0.011 0.000 1.434 351 H HN 0.299 nan 8.280 nan 0.000 0.418 352 I N 3.223 123.846 120.570 0.088 0.000 2.312 352 I HA 0.139 4.308 4.170 -0.001 0.000 0.291 352 I C -1.611 174.581 176.117 0.125 0.000 1.031 352 I CA -1.632 59.717 61.300 0.081 0.000 1.293 352 I CB 1.231 39.254 38.000 0.038 0.000 1.403 352 I HN -0.099 nan 8.210 nan 0.000 0.484 353 P HA 0.089 nan 4.420 nan 0.000 0.271 353 P C -1.459 175.858 177.300 0.027 0.000 1.233 353 P CA 0.241 63.350 63.100 0.016 0.000 0.764 353 P CB 0.215 31.907 31.700 -0.013 0.000 0.825 354 Y N 0.520 120.740 120.300 -0.134 0.000 2.609 354 Y HA 0.760 5.310 4.550 -0.001 0.000 0.342 354 Y C -0.763 174.954 175.900 -0.305 0.000 1.058 354 Y CA -1.349 56.618 58.100 -0.222 0.000 1.055 354 Y CB 1.782 40.137 38.460 -0.176 0.000 1.292 354 Y HN 0.161 nan 8.280 nan 0.000 0.476 355 K N 0.433 120.559 120.400 -0.457 0.000 2.433 355 K HA 0.717 5.037 4.320 -0.001 0.000 0.252 355 K C -1.248 175.186 176.600 -0.277 0.000 1.015 355 K CA -0.954 55.031 56.287 -0.504 0.000 0.860 355 K CB 2.505 34.620 32.500 -0.642 0.000 1.359 355 K HN 0.932 nan 8.250 nan 0.000 0.452 356 T N -2.249 112.290 114.554 -0.025 0.000 2.916 356 T HA 0.689 5.039 4.350 -0.001 0.000 0.292 356 T C -0.649 174.186 174.700 0.225 0.000 1.055 356 T CA -0.842 61.348 62.100 0.151 0.000 1.009 356 T CB 1.322 70.284 68.868 0.157 0.000 1.118 356 T HN 0.322 nan 8.240 nan 0.000 0.497 357 V N -0.788 119.266 119.914 0.233 0.000 2.638 357 V HA 0.795 4.914 4.120 -0.001 0.000 0.306 357 V C -0.664 175.508 176.094 0.130 0.000 1.052 357 V CA -1.024 61.377 62.300 0.169 0.000 0.885 357 V CB 1.523 33.431 31.823 0.140 0.000 0.999 357 V HN 1.181 nan 8.190 nan 0.000 0.424 358 K N 2.988 123.456 120.400 0.113 0.000 2.376 358 K HA 0.804 5.123 4.320 -0.001 0.000 0.257 358 K C -1.823 174.842 176.600 0.107 0.000 0.939 358 K CA -0.608 55.751 56.287 0.119 0.000 0.809 358 K CB 2.335 34.914 32.500 0.133 0.000 1.121 358 K HN 0.691 nan 8.250 nan 0.000 0.425 359 V N 3.615 123.593 119.914 0.105 0.000 2.448 359 V HA 0.234 4.354 4.120 -0.001 0.000 0.295 359 V C -1.048 175.111 176.094 0.109 0.000 1.025 359 V CA -0.878 61.472 62.300 0.083 0.000 0.859 359 V CB 1.788 33.637 31.823 0.043 0.000 0.988 359 V HN 0.773 nan 8.190 nan 0.000 0.431 360 D N 3.421 123.893 120.400 0.120 0.000 2.359 360 D HA 0.599 5.238 4.640 -0.001 0.000 0.230 360 D C 0.227 176.521 176.300 -0.009 0.000 1.118 360 D CA 0.213 54.282 54.000 0.114 0.000 0.844 360 D CB 1.636 42.577 40.800 0.235 0.000 1.059 360 D HN 0.721 nan 8.370 nan 0.000 0.493 361 S N 0.629 116.262 115.700 -0.113 0.000 3.359 361 S HA 0.730 5.200 4.470 -0.001 0.000 0.323 361 S C -0.243 174.259 174.600 -0.163 0.000 1.143 361 S CA -0.687 57.455 58.200 -0.098 0.000 0.989 361 S CB 1.181 64.352 63.200 -0.050 0.000 1.375 361 S HN 0.295 nan 8.310 nan 0.000 0.728 362 T N -0.578 113.912 114.554 -0.108 0.000 2.932 362 T HA 0.463 4.813 4.350 -0.001 0.000 0.289 362 T C 0.769 175.417 174.700 -0.086 0.000 1.039 362 T CA -0.440 61.594 62.100 -0.109 0.000 1.024 362 T CB 1.272 70.098 68.868 -0.070 0.000 1.090 362 T HN 0.711 nan 8.240 nan 0.000 0.496 363 N N 1.291 119.941 118.700 -0.083 0.000 2.381 363 N HA -0.018 4.722 4.740 -0.001 0.000 0.182 363 N C 0.683 176.175 175.510 -0.030 0.000 1.025 363 N CA 0.845 53.865 53.050 -0.051 0.000 0.888 363 N CB -0.541 37.918 38.487 -0.047 0.000 0.965 363 N HN 0.946 nan 8.380 nan 0.000 0.438 364 M N -3.565 116.008 119.600 -0.045 0.000 2.924 364 M HA 0.674 5.153 4.480 -0.001 0.000 0.271 364 M C -1.246 175.009 176.300 -0.075 0.000 1.280 364 M CA -1.171 54.096 55.300 -0.056 0.000 0.813 364 M CB 1.614 34.137 32.600 -0.128 0.000 1.658 364 M HN -0.156 nan 8.290 nan 0.000 0.467 365 A N 0.986 123.740 122.820 -0.110 0.000 2.592 365 A HA 0.315 4.635 4.320 -0.001 0.000 0.250 365 A C 1.256 178.699 177.584 -0.234 0.000 1.017 365 A CA 0.813 52.722 52.037 -0.212 0.000 0.794 365 A CB -0.988 17.714 19.000 -0.496 0.000 0.917 365 A HN 1.154 nan 8.150 nan 0.000 0.515 366 G N 1.853 110.595 108.800 -0.096 0.000 2.462 366 G HA2 -0.247 3.713 3.960 -0.001 0.000 0.220 366 G HA3 -0.247 3.713 3.960 -0.001 0.000 0.220 366 G C 1.104 176.018 174.900 0.024 0.000 1.121 366 G CA 1.616 46.708 45.100 -0.014 0.000 0.758 366 G HN 1.174 nan 8.290 nan 0.000 0.559 367 Y N -1.488 118.870 120.300 0.096 0.000 2.519 367 Y HA 0.384 4.934 4.550 -0.001 0.000 0.287 367 Y C 0.993 176.952 175.900 0.099 0.000 1.128 367 Y CA -1.584 56.566 58.100 0.083 0.000 1.282 367 Y CB -0.621 37.887 38.460 0.080 0.000 1.027 367 Y HN 0.102 nan 8.280 nan 0.000 0.551 368 Y N 3.990 124.061 120.300 -0.383 0.000 2.346 368 Y HA 0.364 4.913 4.550 -0.001 0.000 0.330 368 Y C -2.275 173.566 175.900 -0.099 0.000 1.178 368 Y CA -3.296 54.667 58.100 -0.229 0.000 1.331 368 Y CB 0.533 38.775 38.460 -0.362 0.000 1.253 368 Y HN -0.038 nan 8.280 nan 0.000 0.529 369 P HA 0.057 nan 4.420 nan 0.000 0.271 369 P C -0.792 176.425 177.300 -0.137 0.000 1.220 369 P CA 0.480 63.416 63.100 -0.273 0.000 0.768 369 P CB 0.366 31.852 31.700 -0.357 0.000 0.848 370 N N -0.568 118.097 118.700 -0.058 0.000 2.782 370 N HA -0.189 4.551 4.740 -0.001 0.000 0.251 370 N C -0.096 175.422 175.510 0.014 0.000 1.101 370 N CA 0.721 53.760 53.050 -0.017 0.000 0.764 370 N CB -1.521 36.956 38.487 -0.018 0.000 1.122 370 N HN 0.597 nan 8.380 nan 0.000 0.561 371 A N 0.792 123.628 122.820 0.026 0.000 2.546 371 A HA 0.225 4.545 4.320 -0.001 0.000 0.243 371 A C 0.689 178.260 177.584 -0.022 0.000 1.063 371 A CA 0.620 52.660 52.037 0.006 0.000 0.757 371 A CB 0.520 19.518 19.000 -0.003 0.000 0.991 371 A HN 0.151 nan 8.150 nan 0.000 0.503 372 K N 2.496 122.871 120.400 -0.042 0.000 2.328 372 K HA 0.493 4.813 4.320 -0.001 0.000 0.246 372 K C -2.978 173.549 176.600 -0.121 0.000 0.955 372 K CA -2.076 54.174 56.287 -0.061 0.000 0.817 372 K CB 1.439 33.911 32.500 -0.045 0.000 1.208 372 K HN 0.318 nan 8.250 nan 0.000 0.432 373 P HA 0.055 nan 4.420 nan 0.000 0.266 373 P C -0.876 176.126 177.300 -0.498 0.000 1.195 373 P CA -0.186 62.696 63.100 -0.363 0.000 0.768 373 P CB 0.380 31.852 31.700 -0.379 0.000 0.838 374 L N 4.611 125.477 121.223 -0.595 0.000 2.406 374 L HA 0.445 4.785 4.340 -0.001 0.000 0.272 374 L C -1.530 174.996 176.870 -0.573 0.000 0.980 374 L CA -0.552 53.995 54.840 -0.487 0.000 0.831 374 L CB 0.973 42.904 42.059 -0.213 0.000 1.253 374 L HN 0.260 nan 8.230 nan 0.000 0.406 375 Y N 5.736 125.938 120.300 -0.163 0.000 2.331 375 Y HA 0.651 5.200 4.550 -0.001 0.000 0.338 375 Y C -0.443 175.417 175.900 -0.066 0.000 0.976 375 Y CA -0.567 57.427 58.100 -0.176 0.000 1.137 375 Y CB 1.619 39.772 38.460 -0.512 0.000 1.172 375 Y HN 0.490 nan 8.280 nan 0.000 0.478 376 L N 4.706 126.000 121.223 0.119 0.000 2.409 376 L HA 0.601 4.941 4.340 -0.001 0.000 0.272 376 L C -1.273 175.671 176.870 0.122 0.000 0.980 376 L CA -0.627 54.272 54.840 0.099 0.000 0.826 376 L CB 1.641 43.732 42.059 0.055 0.000 1.268 376 L HN 0.602 nan 8.230 nan 0.000 0.407 377 K N 5.349 125.826 120.400 0.128 0.000 2.427 377 K HA 0.705 5.025 4.320 -0.001 0.000 0.252 377 K C -1.947 174.720 176.600 0.111 0.000 0.931 377 K CA -0.622 55.742 56.287 0.128 0.000 0.793 377 K CB 1.641 34.228 32.500 0.145 0.000 1.211 377 K HN 0.628 nan 8.250 nan 0.000 0.426 378 L N 4.212 125.506 121.223 0.120 0.000 2.370 378 L HA 0.538 4.878 4.340 -0.001 0.000 0.266 378 L C -1.167 175.805 176.870 0.171 0.000 1.002 378 L CA -1.326 53.589 54.840 0.124 0.000 0.818 378 L CB 1.724 43.850 42.059 0.111 0.000 1.325 378 L HN 0.478 nan 8.230 nan 0.000 0.418 379 L N 2.706 124.010 121.223 0.136 0.000 2.334 379 L HA 0.595 4.935 4.340 -0.001 0.000 0.276 379 L C -0.863 176.127 176.870 0.200 0.000 1.014 379 L CA -0.302 54.609 54.840 0.118 0.000 0.815 379 L CB 1.582 43.608 42.059 -0.056 0.000 1.268 379 L HN 0.433 nan 8.230 nan 0.000 0.428 380 Y N -0.408 119.934 120.300 0.070 0.000 2.571 380 Y HA 0.680 5.229 4.550 -0.001 0.000 0.341 380 Y C -0.507 175.441 175.900 0.081 0.000 1.076 380 Y CA -1.513 56.612 58.100 0.041 0.000 1.029 380 Y CB 1.127 39.581 38.460 -0.011 0.000 1.308 380 Y HN 0.354 nan 8.280 nan 0.000 0.461 381 R N 1.401 121.983 120.500 0.137 0.000 2.570 381 R HA 0.136 4.476 4.340 -0.001 0.000 0.277 381 R C 0.640 176.972 176.300 0.054 0.000 1.039 381 R CA 0.618 56.759 56.100 0.068 0.000 1.065 381 R CB 0.809 31.162 30.300 0.088 0.000 0.964 381 R HN 0.996 nan 8.270 nan 0.000 0.428 382 S N 2.008 117.685 115.700 -0.038 0.000 2.382 382 S HA -0.168 4.301 4.470 -0.001 0.000 0.228 382 S C 1.188 175.827 174.600 0.064 0.000 1.027 382 S CA 1.701 59.887 58.200 -0.023 0.000 0.991 382 S CB -0.114 63.041 63.200 -0.074 0.000 0.823 382 S HN 0.741 nan 8.310 nan 0.000 0.469 383 D N 1.740 122.174 120.400 0.056 0.000 2.232 383 D HA -0.076 4.564 4.640 -0.001 0.000 0.220 383 D C 2.075 178.423 176.300 0.080 0.000 0.982 383 D CA 1.809 55.845 54.000 0.059 0.000 0.892 383 D CB -1.421 39.403 40.800 0.039 0.000 1.040 383 D HN 0.478 nan 8.370 nan 0.000 0.463 384 T N -3.042 111.560 114.554 0.080 0.000 3.067 384 T HA 0.078 4.428 4.350 -0.001 0.000 0.261 384 T C 0.745 175.510 174.700 0.108 0.000 1.110 384 T CA 0.430 62.579 62.100 0.081 0.000 1.113 384 T CB -0.122 68.783 68.868 0.062 0.000 0.917 384 T HN 0.054 nan 8.240 nan 0.000 0.499 385 K N 0.165 120.661 120.400 0.161 0.000 3.500 385 K HA -0.191 4.129 4.320 -0.001 0.000 0.313 385 K C 0.234 176.915 176.600 0.134 0.000 1.338 385 K CA 0.824 57.234 56.287 0.205 0.000 0.963 385 K CB -2.192 30.374 32.500 0.110 0.000 1.267 385 K HN 0.807 nan 8.250 nan 0.000 0.448 386 Q N 1.335 121.202 119.800 0.112 0.000 2.286 386 Q HA 0.095 4.434 4.340 -0.001 0.000 0.290 386 Q C -0.169 175.893 176.000 0.103 0.000 1.049 386 Q CA -0.043 55.807 55.803 0.078 0.000 0.923 386 Q CB 0.392 29.164 28.738 0.058 0.000 1.183 386 Q HN 0.242 nan 8.270 nan 0.000 0.383 387 L N 4.874 126.139 121.223 0.071 0.000 2.490 387 L HA -0.023 4.317 4.340 -0.001 0.000 0.274 387 L C 0.154 177.066 176.870 0.068 0.000 1.201 387 L CA 0.894 55.782 54.840 0.080 0.000 0.869 387 L CB 0.522 42.608 42.059 0.044 0.000 1.123 387 L HN 0.880 nan 8.230 nan 0.000 0.484 388 L N 3.735 125.000 121.223 0.070 0.000 2.653 388 L HA 0.516 4.856 4.340 -0.001 0.000 0.230 388 L C 0.800 177.675 176.870 0.009 0.000 1.055 388 L CA 0.336 55.191 54.840 0.026 0.000 0.880 388 L CB 0.298 42.355 42.059 -0.004 0.000 1.195 388 L HN 0.799 nan 8.230 nan 0.000 0.492 389 G N -1.010 107.802 108.800 0.019 0.000 2.466 389 G HA2 0.514 4.474 3.960 -0.001 0.000 0.291 389 G HA3 0.514 4.474 3.960 -0.001 0.000 0.291 389 G C -1.713 173.205 174.900 0.029 0.000 1.460 389 G CA 0.031 45.136 45.100 0.009 0.000 0.791 389 G HN 0.029 nan 8.290 nan 0.000 0.505 390 G N -1.128 107.690 108.800 0.030 0.000 2.696 390 G HA2 0.659 4.618 3.960 -0.001 0.000 0.295 390 G HA3 0.659 4.618 3.960 -0.001 0.000 0.295 390 G C -1.433 173.507 174.900 0.067 0.000 1.398 390 G CA -0.495 44.638 45.100 0.055 0.000 0.920 390 G HN 0.574 nan 8.290 nan 0.000 0.492 391 Q N -0.249 119.618 119.800 0.112 0.000 2.285 391 Q HA 0.592 4.931 4.340 -0.001 0.000 0.269 391 Q C -1.108 175.005 176.000 0.187 0.000 1.030 391 Q CA -0.761 55.157 55.803 0.192 0.000 0.788 391 Q CB 3.285 32.182 28.738 0.266 0.000 1.266 391 Q HN 0.416 nan 8.270 nan 0.000 0.438 392 V N 3.738 123.766 119.914 0.190 0.000 2.588 392 V HA 0.628 4.748 4.120 -0.001 0.000 0.304 392 V C -0.576 175.587 176.094 0.114 0.000 1.042 392 V CA -0.585 61.791 62.300 0.126 0.000 0.877 392 V CB 1.767 33.641 31.823 0.085 0.000 0.996 392 V HN 0.683 nan 8.190 nan 0.000 0.425 393 I N 3.093 123.704 120.570 0.069 0.000 2.569 393 I HA 0.876 5.046 4.170 -0.001 0.000 0.290 393 I C 0.309 176.445 176.117 0.031 0.000 1.088 393 I CA -0.160 61.160 61.300 0.033 0.000 1.047 393 I CB 2.319 40.307 38.000 -0.019 0.000 1.237 393 I HN 0.889 nan 8.210 nan 0.000 0.421 394 G N 3.800 112.615 108.800 0.026 0.000 2.320 394 G HA2 0.167 4.127 3.960 -0.001 0.000 0.296 394 G HA3 0.167 4.127 3.960 -0.001 0.000 0.296 394 G C -0.367 174.540 174.900 0.013 0.000 1.306 394 G CA -0.490 44.607 45.100 -0.004 0.000 0.836 394 G HN 0.548 nan 8.290 nan 0.000 0.517 395 E N -0.490 119.708 120.200 -0.002 0.000 2.230 395 E HA 0.137 4.486 4.350 -0.001 0.000 0.192 395 E C 0.316 176.918 176.600 0.003 0.000 0.987 395 E CA 0.909 57.315 56.400 0.009 0.000 0.841 395 E CB 0.500 30.204 29.700 0.007 0.000 0.783 395 E HN 0.379 nan 8.360 nan 0.000 0.481 396 E N -1.983 118.211 120.200 -0.009 0.000 2.372 396 E HA 0.377 4.726 4.350 -0.001 0.000 0.279 396 E C -0.442 176.155 176.600 -0.006 0.000 0.946 396 E CA 0.290 56.688 56.400 -0.004 0.000 0.769 396 E CB 1.867 31.563 29.700 -0.007 0.000 1.230 396 E HN 0.049 nan 8.360 nan 0.000 0.442 397 G N 1.118 109.922 108.800 0.008 0.000 2.155 397 G HA2 -0.279 3.681 3.960 -0.001 0.000 0.257 397 G HA3 -0.279 3.681 3.960 -0.001 0.000 0.257 397 G C 0.782 175.690 174.900 0.012 0.000 0.983 397 G CA 0.523 45.631 45.100 0.013 0.000 0.676 397 G HN 0.383 nan 8.290 nan 0.000 0.528 398 V N 1.475 121.397 119.914 0.015 0.000 2.407 398 V HA -0.074 4.046 4.120 -0.001 0.000 0.245 398 V C 2.780 178.894 176.094 0.034 0.000 1.041 398 V CA 2.478 64.793 62.300 0.026 0.000 1.040 398 V CB -0.277 31.567 31.823 0.035 0.000 0.671 398 V HN 0.674 nan 8.190 nan 0.000 0.455 399 D N 0.978 121.395 120.400 0.029 0.000 2.144 399 D HA -0.270 4.370 4.640 -0.001 0.000 0.199 399 D C 1.967 178.277 176.300 0.016 0.000 0.984 399 D CA 1.547 55.562 54.000 0.025 0.000 0.834 399 D CB -0.352 40.459 40.800 0.017 0.000 0.955 399 D HN 0.448 nan 8.370 nan 0.000 0.465 400 K N 0.414 120.823 120.400 0.014 0.000 2.032 400 K HA -0.173 4.146 4.320 -0.001 0.000 0.209 400 K C 2.247 178.855 176.600 0.014 0.000 1.048 400 K CA 1.182 57.475 56.287 0.010 0.000 0.927 400 K CB 0.107 32.615 32.500 0.014 0.000 0.712 400 K HN -0.129 nan 8.250 nan 0.000 0.441 401 R N 0.384 120.898 120.500 0.022 0.000 2.092 401 R HA -0.006 4.334 4.340 -0.001 0.000 0.231 401 R C 2.116 178.435 176.300 0.031 0.000 1.119 401 R CA 0.871 56.987 56.100 0.027 0.000 0.970 401 R CB -0.560 29.757 30.300 0.029 0.000 0.864 401 R HN 0.281 nan 8.270 nan 0.000 0.440 402 I N 0.726 121.316 120.570 0.034 0.000 2.439 402 I HA -0.176 3.994 4.170 -0.001 0.000 0.251 402 I C 0.955 177.085 176.117 0.021 0.000 1.139 402 I CA 1.419 62.740 61.300 0.036 0.000 1.438 402 I CB -0.139 37.890 38.000 0.048 0.000 1.085 402 I HN 0.059 nan 8.210 nan 0.000 0.427 403 D N -0.417 119.990 120.400 0.011 0.000 2.117 403 D HA -0.112 4.527 4.640 -0.001 0.000 0.198 403 D C 2.427 178.726 176.300 -0.002 0.000 0.982 403 D CA 1.157 55.155 54.000 -0.003 0.000 0.828 403 D CB -0.215 40.577 40.800 -0.013 0.000 0.967 403 D HN 0.172 nan 8.370 nan 0.000 0.464 404 V N 0.975 120.893 119.914 0.007 0.000 2.343 404 V HA -0.198 3.921 4.120 -0.001 0.000 0.247 404 V C 2.441 178.550 176.094 0.024 0.000 1.051 404 V CA 1.064 63.372 62.300 0.013 0.000 1.036 404 V CB -0.303 31.530 31.823 0.018 0.000 0.654 404 V HN 0.193 nan 8.190 nan 0.000 0.451 405 I N 0.368 120.955 120.570 0.028 0.000 2.226 405 I HA -0.221 3.949 4.170 -0.001 0.000 0.245 405 I C 2.659 178.799 176.117 0.038 0.000 1.100 405 I CA 1.402 62.723 61.300 0.035 0.000 1.374 405 I CB -0.573 37.450 38.000 0.038 0.000 1.057 405 I HN 0.279 nan 8.210 nan 0.000 0.413 406 A N 0.699 123.537 122.820 0.029 0.000 1.908 406 A HA -0.227 4.093 4.320 -0.001 0.000 0.218 406 A C 2.358 179.977 177.584 0.057 0.000 1.181 406 A CA 1.530 53.586 52.037 0.032 0.000 0.627 406 A CB -0.473 18.529 19.000 0.003 0.000 0.818 406 A HN 0.276 nan 8.150 nan 0.000 0.445 407 M N -0.451 119.169 119.600 0.033 0.000 2.108 407 M HA -0.151 4.328 4.480 -0.001 0.000 0.261 407 M C 2.495 178.857 176.300 0.104 0.000 1.066 407 M CA 1.649 56.978 55.300 0.048 0.000 1.107 407 M CB -1.465 31.142 32.600 0.012 0.000 1.356 407 M HN 0.512 nan 8.290 nan 0.000 0.406 408 A N 0.251 123.115 122.820 0.074 0.000 1.898 408 A HA -0.100 4.220 4.320 -0.001 0.000 0.216 408 A C 2.271 179.902 177.584 0.078 0.000 1.181 408 A CA 1.158 53.236 52.037 0.069 0.000 0.620 408 A CB -0.837 18.191 19.000 0.047 0.000 0.819 408 A HN 0.469 nan 8.150 nan 0.000 0.442 409 L N -2.122 119.149 121.223 0.080 0.000 2.046 409 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 409 L C 2.480 179.400 176.870 0.084 0.000 1.077 409 L CA 1.582 56.464 54.840 0.070 0.000 0.747 409 L CB -0.602 41.495 42.059 0.063 0.000 0.896 409 L HN 0.485 nan 8.230 nan 0.000 0.432 410 F N 1.140 121.077 119.950 -0.022 0.000 2.126 410 F HA -0.206 4.320 4.527 -0.001 0.000 0.299 410 F C 2.192 177.982 175.800 -0.017 0.000 1.096 410 F CA 1.546 59.527 58.000 -0.031 0.000 1.255 410 F CB -0.149 38.828 39.000 -0.039 0.000 0.997 410 F HN 0.120 nan 8.300 nan 0.000 0.479 411 N N 0.630 119.412 118.700 0.137 0.000 2.383 411 N HA -0.035 4.705 4.740 -0.001 0.000 0.192 411 N C -0.029 175.478 175.510 -0.004 0.000 1.141 411 N CA 0.319 53.400 53.050 0.051 0.000 0.851 411 N CB 0.170 38.730 38.487 0.121 0.000 0.976 411 N HN 0.089 nan 8.380 nan 0.000 0.465 412 K N 0.253 120.643 120.400 -0.016 0.000 3.077 412 K HA -0.162 4.158 4.320 -0.001 0.000 0.264 412 K C -0.304 176.303 176.600 0.012 0.000 1.008 412 K CA 0.505 56.785 56.287 -0.011 0.000 0.740 412 K CB -1.593 30.886 32.500 -0.035 0.000 1.273 412 K HN 0.345 nan 8.250 nan 0.000 0.477 413 M N 0.250 119.865 119.600 0.025 0.000 2.243 413 M HA 0.059 4.538 4.480 -0.001 0.000 0.341 413 M C 0.952 177.266 176.300 0.024 0.000 1.130 413 M CA 0.036 55.352 55.300 0.028 0.000 1.162 413 M CB 1.200 33.820 32.600 0.034 0.000 1.497 413 M HN 0.288 nan 8.290 nan 0.000 0.456 414 S N 1.947 117.661 115.700 0.024 0.000 2.572 414 S HA 0.088 4.558 4.470 -0.001 0.000 0.279 414 S C 1.012 175.591 174.600 -0.035 0.000 1.341 414 S CA -0.560 57.647 58.200 0.012 0.000 1.043 414 S CB 0.412 63.634 63.200 0.037 0.000 0.887 414 S HN 0.737 nan 8.310 nan 0.000 0.516 415 I N 3.015 123.507 120.570 -0.130 0.000 2.248 415 I HA -0.196 3.974 4.170 -0.001 0.000 0.248 415 I C 1.832 177.791 176.117 -0.264 0.000 1.107 415 I CA 1.642 62.787 61.300 -0.258 0.000 1.373 415 I CB -0.183 37.510 38.000 -0.513 0.000 1.055 415 I HN 0.789 nan 8.210 nan 0.000 0.418 416 H N 0.349 119.370 119.070 -0.081 0.000 2.495 416 H HA -0.074 4.482 4.556 -0.001 0.000 0.287 416 H C 1.549 176.872 175.328 -0.007 0.000 1.033 416 H CA 1.092 57.107 56.048 -0.055 0.000 1.307 416 H CB -0.289 29.438 29.762 -0.059 0.000 1.401 416 H HN 0.447 nan 8.280 nan 0.000 0.555 417 D N 0.890 121.345 120.400 0.091 0.000 2.218 417 D HA -0.106 4.533 4.640 -0.001 0.000 0.204 417 D C 2.307 178.649 176.300 0.069 0.000 0.976 417 D CA 0.307 54.351 54.000 0.072 0.000 0.853 417 D CB -0.200 40.631 40.800 0.051 0.000 0.939 417 D HN 0.330 nan 8.370 nan 0.000 0.481 418 L N 0.875 122.131 121.223 0.055 0.000 2.127 418 L HA -0.191 4.149 4.340 -0.001 0.000 0.211 418 L C 2.190 179.127 176.870 0.112 0.000 1.089 418 L CA 1.159 56.037 54.840 0.063 0.000 0.757 418 L CB -0.462 41.620 42.059 0.038 0.000 0.899 418 L HN 0.016 nan 8.230 nan 0.000 0.434 419 E N -0.137 120.151 120.200 0.146 0.000 2.267 419 E HA -0.211 4.139 4.350 -0.001 0.000 0.197 419 E C 1.171 177.912 176.600 0.236 0.000 0.998 419 E CA 1.103 57.654 56.400 0.251 0.000 0.830 419 E CB -0.027 29.801 29.700 0.214 0.000 0.751 419 E HN 0.536 nan 8.360 nan 0.000 0.491 420 D N -0.115 120.365 120.400 0.133 0.000 2.367 420 D HA 0.019 4.659 4.640 -0.001 0.000 0.207 420 D C 0.113 176.440 176.300 0.044 0.000 1.034 420 D CA 0.173 54.223 54.000 0.084 0.000 0.861 420 D CB 0.567 41.408 40.800 0.069 0.000 0.943 420 D HN -0.066 nan 8.370 nan 0.000 0.515 421 V N 2.181 122.123 119.914 0.046 0.000 2.521 421 V HA -0.029 4.091 4.120 -0.001 0.000 0.286 421 V C 0.628 176.719 176.094 -0.006 0.000 1.034 421 V CA -0.361 61.952 62.300 0.022 0.000 1.045 421 V CB 1.160 33.000 31.823 0.028 0.000 0.974 421 V HN -0.063 nan 8.190 nan 0.000 0.480 422 D N 5.116 125.505 120.400 -0.018 0.000 2.671 422 D HA 0.164 4.804 4.640 -0.001 0.000 0.228 422 D C 0.257 176.540 176.300 -0.029 0.000 1.102 422 D CA 0.110 54.087 54.000 -0.038 0.000 1.044 422 D CB -0.372 40.407 40.800 -0.034 0.000 1.113 422 D HN 0.437 nan 8.370 nan 0.000 0.480 423 L N 0.992 122.201 121.223 -0.024 0.000 2.473 423 L HA 0.122 4.461 4.340 -0.001 0.000 0.268 423 L C 1.245 178.111 176.870 -0.007 0.000 1.215 423 L CA -0.540 54.294 54.840 -0.011 0.000 0.823 423 L CB 0.571 42.633 42.059 0.006 0.000 1.099 423 L HN 0.245 nan 8.230 nan 0.000 0.483 424 S N 1.035 116.734 115.700 -0.001 0.000 2.580 424 S HA 0.321 4.790 4.470 -0.001 0.000 0.274 424 S C -0.871 173.787 174.600 0.096 0.000 1.329 424 S CA -0.461 57.743 58.200 0.006 0.000 1.036 424 S CB 0.817 63.985 63.200 -0.053 0.000 0.919 424 S HN 0.533 nan 8.310 nan 0.000 0.515 425 Y N 1.054 121.324 120.300 -0.049 0.000 2.361 425 Y HA 0.579 5.129 4.550 -0.001 0.000 0.328 425 Y C -0.758 175.146 175.900 0.006 0.000 1.044 425 Y CA -0.629 57.457 58.100 -0.023 0.000 1.085 425 Y CB 0.835 39.264 38.460 -0.052 0.000 1.194 425 Y HN 1.145 nan 8.280 nan 0.000 0.438 426 A N 6.462 129.012 122.820 -0.450 0.000 2.515 426 A HA 0.669 4.989 4.320 -0.001 0.000 0.296 426 A C -2.579 174.592 177.584 -0.688 0.000 1.094 426 A CA -2.092 49.501 52.037 -0.741 0.000 0.718 426 A CB 1.586 20.456 19.000 -0.216 0.000 1.307 426 A HN 0.539 nan 8.150 nan 0.000 0.408 427 P HA -0.127 nan 4.420 nan 0.000 0.216 427 P C -1.575 175.158 177.300 -0.945 0.000 1.154 427 P CA 1.952 64.716 63.100 -0.560 0.000 0.865 427 P CB -0.732 30.734 31.700 -0.390 0.000 0.789 428 P HA -0.068 nan 4.420 nan 0.000 0.239 428 P C 0.351 177.006 177.300 -1.075 0.000 1.184 428 P CA 1.298 63.567 63.100 -1.385 0.000 0.760 428 P CB -0.415 30.499 31.700 -1.309 0.000 0.884 429 Y N -3.817 116.319 120.300 -0.273 0.000 2.572 429 Y HA 0.328 4.878 4.550 -0.001 0.000 0.274 429 Y C 1.090 176.958 175.900 -0.053 0.000 1.135 429 Y CA -0.359 57.661 58.100 -0.133 0.000 1.230 429 Y CB 0.451 38.842 38.460 -0.114 0.000 1.293 429 Y HN -0.139 nan 8.280 nan 0.000 0.501 430 N N -1.198 117.590 118.700 0.146 0.000 3.277 430 N HA 0.378 5.118 4.740 -0.001 0.000 0.278 430 N C -1.399 174.266 175.510 0.259 0.000 1.544 430 N CA -0.302 52.865 53.050 0.195 0.000 0.869 430 N CB 1.894 40.524 38.487 0.239 0.000 1.584 430 N HN -0.147 nan 8.380 nan 0.000 0.564 431 S N -0.496 115.242 115.700 0.063 0.000 2.681 431 S HA 0.286 4.756 4.470 -0.001 0.000 0.299 431 S C 1.225 175.404 174.600 -0.703 0.000 1.113 431 S CA -0.559 57.529 58.200 -0.187 0.000 1.013 431 S CB 1.834 64.986 63.200 -0.080 0.000 1.076 431 S HN 0.372 nan 8.310 nan 0.000 0.534 432 V N 0.649 119.850 119.914 -1.189 0.000 2.568 432 V HA -0.071 4.049 4.120 -0.001 0.000 0.253 432 V C -0.499 175.231 176.094 -0.607 0.000 1.072 432 V CA 1.449 63.021 62.300 -1.214 0.000 1.084 432 V CB -0.142 31.203 31.823 -0.796 0.000 0.676 432 V HN 0.715 nan 8.190 nan 0.000 0.469 433 W N 0.666 121.795 121.300 -0.284 0.000 2.475 433 W HA 0.396 5.055 4.660 -0.001 0.000 0.317 433 W C -0.000 176.449 176.519 -0.115 0.000 1.046 433 W CA -0.747 56.510 57.345 -0.145 0.000 1.215 433 W CB 0.527 29.930 29.460 -0.094 0.000 1.335 433 W HN -0.023 nan 8.180 nan 0.000 0.471 434 D N 4.262 124.748 120.400 0.142 0.000 2.414 434 D HA 0.013 4.653 4.640 -0.001 0.000 0.242 434 D C -1.337 175.024 176.300 0.101 0.000 1.129 434 D CA -1.120 52.935 54.000 0.092 0.000 0.885 434 D CB 1.858 42.703 40.800 0.074 0.000 1.198 434 D HN 0.057 nan 8.370 nan 0.000 0.437 435 P HA -0.146 nan 4.420 nan 0.000 0.217 435 P C 1.466 178.790 177.300 0.040 0.000 1.148 435 P CA 1.171 64.292 63.100 0.035 0.000 0.834 435 P CB 0.154 31.860 31.700 0.010 0.000 0.783 436 I N -1.129 119.471 120.570 0.049 0.000 2.315 436 I HA -0.258 3.912 4.170 -0.001 0.000 0.248 436 I C 2.458 178.604 176.117 0.048 0.000 1.117 436 I CA 1.495 62.822 61.300 0.044 0.000 1.404 436 I CB -0.649 37.378 38.000 0.045 0.000 1.071 436 I HN -0.006 nan 8.210 nan 0.000 0.419 437 Q N 0.060 119.916 119.800 0.094 0.000 2.123 437 Q HA -0.185 4.155 4.340 -0.001 0.000 0.199 437 Q C 2.294 178.316 176.000 0.037 0.000 0.966 437 Q CA 0.965 56.850 55.803 0.137 0.000 0.845 437 Q CB -0.058 28.885 28.738 0.342 0.000 0.907 437 Q HN 0.474 nan 8.270 nan 0.000 0.439 438 Q N 0.263 120.071 119.800 0.015 0.000 2.084 438 Q HA -0.118 4.222 4.340 -0.001 0.000 0.202 438 Q C 2.134 178.097 176.000 -0.062 0.000 0.978 438 Q CA 1.497 57.249 55.803 -0.084 0.000 0.844 438 Q CB -0.402 28.304 28.738 -0.054 0.000 0.898 438 Q HN 0.379 nan 8.270 nan 0.000 0.426 439 A N 1.309 124.117 122.820 -0.020 0.000 1.877 439 A HA -0.118 4.201 4.320 -0.001 0.000 0.216 439 A C 2.381 179.933 177.584 -0.053 0.000 1.186 439 A CA 2.073 54.101 52.037 -0.014 0.000 0.620 439 A CB -0.783 18.226 19.000 0.014 0.000 0.822 439 A HN 0.373 nan 8.150 nan 0.000 0.443 440 A N -0.120 122.660 122.820 -0.067 0.000 1.908 440 A HA -0.220 4.100 4.320 -0.001 0.000 0.218 440 A C 2.227 179.775 177.584 -0.059 0.000 1.181 440 A CA 1.738 53.697 52.037 -0.132 0.000 0.627 440 A CB -0.508 18.450 19.000 -0.071 0.000 0.818 440 A HN 0.580 nan 8.150 nan 0.000 0.445 441 R N -0.821 119.657 120.500 -0.036 0.000 2.096 441 R HA -0.077 4.263 4.340 -0.001 0.000 0.235 441 R C 2.233 178.525 176.300 -0.014 0.000 1.127 441 R CA 1.266 57.342 56.100 -0.040 0.000 0.968 441 R CB -0.265 29.914 30.300 -0.201 0.000 0.861 441 R HN 0.420 nan 8.270 nan 0.000 0.440 442 R N 0.726 121.207 120.500 -0.032 0.000 2.189 442 R HA 0.069 4.408 4.340 -0.001 0.000 0.223 442 R C 0.917 177.234 176.300 0.028 0.000 1.092 442 R CA 0.694 56.791 56.100 -0.004 0.000 0.989 442 R CB -0.445 29.858 30.300 0.004 0.000 0.876 442 R HN 0.116 nan 8.270 nan 0.000 0.457 443 A N 1.973 124.781 122.820 -0.020 0.000 2.425 443 A HA 0.075 4.395 4.320 -0.001 0.000 0.242 443 A C 0.262 177.903 177.584 0.095 0.000 1.077 443 A CA -0.181 51.788 52.037 -0.113 0.000 0.781 443 A CB 0.339 18.882 19.000 -0.762 0.000 1.020 443 A HN 0.201 nan 8.150 nan 0.000 0.494 444 E N 0.000 120.305 120.200 0.175 0.000 2.725 444 E HA 0.000 4.350 4.350 -0.001 0.000 0.291 444 E CA 0.000 56.527 56.400 0.211 0.000 0.976 444 E CB 0.000 29.832 29.700 0.220 0.000 0.812 444 E HN 0.000 nan 8.360 nan 0.000 0.440