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 1cs1_1_A DATA FIRST_RESID 3 DATA SEQUENCE RKQATIAVRS GLNDDEQYGC VVPPIHLSST YNFTGFNEPR AHDYSRRGNP DATA SEQUENCE TRDVVQRALA ELEGGAGAVL TNTGMSAIHL VTTVFLKPGD LLVAPHDCYG DATA SEQUENCE GSYRLFDSLA KRGCYRVLFV DQGDEQALRA ALAEKPKLVL VESPSNPLLR DATA SEQUENCE VVDIAKICHL AREVGAVSVV DNTFLSPALQ NPLALGADLV LHSCTXYLNG DATA SEQUENCE HSDVVAGVVI AKDPDVVTEL AWWANNIGVT GGAFDSYLLL RGLRTLVPRM DATA SEQUENCE ELAQRNAQAI VKYLQTQPLV KKLYHPSLPE NQGHEIAARQ QKGFGAMLSF DATA SEQUENCE ELDGDEQTLR RFLGGLSLFT LAESLGGVES LISHAATMTH AGMAPEARAA DATA SEQUENCE AGISETLLRI STGIEDGEDL IADLENGFRA ANKG VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 R HA 0.000 nan 4.340 nan 0.000 0.208 3 R C 0.000 176.298 176.300 -0.004 0.000 0.893 3 R CA 0.000 56.099 56.100 -0.003 0.000 0.921 3 R CB 0.000 30.299 30.300 -0.002 0.000 0.687 4 K N 1.386 121.783 120.400 -0.005 0.000 2.149 4 K HA 0.013 4.334 4.320 0.003 0.000 0.245 4 K C 1.094 177.690 176.600 -0.008 0.000 1.024 4 K CA -0.098 56.185 56.287 -0.007 0.000 0.899 4 K CB 0.512 33.007 32.500 -0.007 0.000 1.038 4 K HN 0.620 nan 8.250 nan 0.000 0.496 5 Q N 0.365 120.159 119.800 -0.010 0.000 2.170 5 Q HA -0.203 4.139 4.340 0.003 0.000 0.203 5 Q C 1.652 177.644 176.000 -0.012 0.000 0.976 5 Q CA 1.686 57.482 55.803 -0.012 0.000 0.858 5 Q CB -0.330 28.399 28.738 -0.014 0.000 0.907 5 Q HN 0.597 nan 8.270 nan 0.000 0.433 6 A N 1.299 124.113 122.820 -0.011 0.000 1.933 6 A HA -0.164 4.158 4.320 0.003 0.000 0.218 6 A C 2.260 179.839 177.584 -0.009 0.000 1.175 6 A CA 1.902 53.933 52.037 -0.010 0.000 0.628 6 A CB -1.004 17.991 19.000 -0.008 0.000 0.814 6 A HN 0.495 nan 8.150 nan 0.000 0.444 7 T N 0.148 114.698 114.554 -0.007 0.000 2.812 7 T HA -0.033 4.319 4.350 0.003 0.000 0.264 7 T C 1.783 176.478 174.700 -0.007 0.000 1.042 7 T CA 1.407 63.503 62.100 -0.006 0.000 1.140 7 T CB -0.368 68.498 68.868 -0.004 0.000 0.870 7 T HN 0.425 nan 8.240 nan 0.000 0.445 8 I N 1.582 122.147 120.570 -0.008 0.000 2.179 8 I HA -0.161 4.011 4.170 0.003 0.000 0.242 8 I C 2.933 179.042 176.117 -0.014 0.000 1.088 8 I CA 1.164 62.459 61.300 -0.009 0.000 1.357 8 I CB -0.495 37.500 38.000 -0.008 0.000 1.051 8 I HN 0.173 nan 8.210 nan 0.000 0.409 9 A N 0.274 123.084 122.820 -0.016 0.000 1.940 9 A HA -0.155 4.167 4.320 0.003 0.000 0.219 9 A C 2.417 179.987 177.584 -0.023 0.000 1.176 9 A CA 1.961 53.985 52.037 -0.022 0.000 0.631 9 A CB -0.917 18.071 19.000 -0.020 0.000 0.814 9 A HN 0.266 nan 8.150 nan 0.000 0.446 10 V N -0.425 119.478 119.914 -0.018 0.000 2.407 10 V HA -0.150 3.972 4.120 0.003 0.000 0.245 10 V C 2.427 178.511 176.094 -0.017 0.000 1.041 10 V CA 2.033 64.322 62.300 -0.018 0.000 1.040 10 V CB -0.667 31.149 31.823 -0.011 0.000 0.671 10 V HN 0.553 nan 8.190 nan 0.000 0.455 11 R N -0.412 120.081 120.500 -0.012 0.000 2.282 11 R HA 0.210 4.551 4.340 0.003 0.000 0.195 11 R C 1.193 177.490 176.300 -0.006 0.000 0.909 11 R CA 0.114 56.210 56.100 -0.007 0.000 1.039 11 R CB 0.169 30.467 30.300 -0.003 0.000 1.015 11 R HN 0.329 nan 8.270 nan 0.000 0.513 12 S N 0.406 116.100 115.700 -0.009 0.000 2.546 12 S HA 0.199 4.670 4.470 0.003 0.000 0.290 12 S C 1.245 175.843 174.600 -0.003 0.000 1.262 12 S CA 1.060 59.257 58.200 -0.005 0.000 1.083 12 S CB 0.361 63.557 63.200 -0.008 0.000 0.859 12 S HN 0.639 nan 8.310 nan 0.000 0.495 13 G N 3.873 112.677 108.800 0.008 0.000 2.241 13 G HA2 -0.207 3.755 3.960 0.003 0.000 0.244 13 G HA3 -0.207 3.755 3.960 0.003 0.000 0.244 13 G C 0.181 175.096 174.900 0.025 0.000 0.998 13 G CA 0.062 45.173 45.100 0.018 0.000 0.621 13 G HN 0.708 nan 8.290 nan 0.000 0.519 14 L N 0.893 122.125 121.223 0.016 0.000 2.485 14 L HA 0.193 4.534 4.340 0.003 0.000 0.275 14 L C 0.938 177.826 176.870 0.030 0.000 1.207 14 L CA 0.576 55.429 54.840 0.022 0.000 0.855 14 L CB 0.159 42.225 42.059 0.012 0.000 1.114 14 L HN 0.396 nan 8.230 nan 0.000 0.485 15 N N 1.646 120.369 118.700 0.039 0.000 2.747 15 N HA -0.234 4.507 4.740 0.003 0.000 0.249 15 N C 0.546 176.083 175.510 0.046 0.000 1.107 15 N CA 1.211 54.285 53.050 0.041 0.000 0.707 15 N CB -1.009 37.496 38.487 0.030 0.000 1.054 15 N HN 0.774 nan 8.380 nan 0.000 0.555 16 D N 0.777 121.212 120.400 0.058 0.000 2.123 16 D HA -0.101 4.540 4.640 0.003 0.000 0.200 16 D C 0.316 176.660 176.300 0.074 0.000 0.976 16 D CA 0.636 54.675 54.000 0.064 0.000 0.831 16 D CB 0.048 40.898 40.800 0.083 0.000 0.974 16 D HN 0.336 nan 8.370 nan 0.000 0.469 17 D N 0.457 120.914 120.400 0.095 0.000 2.402 17 D HA -0.068 4.574 4.640 0.003 0.000 0.268 17 D C 0.373 176.712 176.300 0.064 0.000 1.294 17 D CA 0.481 54.544 54.000 0.105 0.000 0.945 17 D CB 0.655 41.535 40.800 0.133 0.000 1.112 17 D HN 0.266 nan 8.370 nan 0.000 0.517 18 E N 2.249 122.471 120.200 0.036 0.000 2.385 18 E HA -0.068 4.284 4.350 0.003 0.000 0.194 18 E C 1.358 177.930 176.600 -0.046 0.000 1.013 18 E CA 0.125 56.526 56.400 0.002 0.000 0.866 18 E CB 0.334 30.032 29.700 -0.004 0.000 0.832 18 E HN 0.603 nan 8.360 nan 0.000 0.500 19 Q N -0.641 119.103 119.800 -0.094 0.000 2.089 19 Q HA -0.052 4.289 4.340 0.003 0.000 0.195 19 Q C 0.762 176.517 176.000 -0.409 0.000 0.963 19 Q CA 1.042 56.664 55.803 -0.302 0.000 0.834 19 Q CB 0.298 28.759 28.738 -0.462 0.000 0.906 19 Q HN 0.365 nan 8.270 nan 0.000 0.452 20 Y N -1.647 118.671 120.300 0.029 0.000 2.481 20 Y HA 0.313 4.865 4.550 0.003 0.000 0.247 20 Y C 1.035 176.946 175.900 0.019 0.000 1.151 20 Y CA 0.056 58.168 58.100 0.021 0.000 1.238 20 Y CB 1.483 39.953 38.460 0.016 0.000 1.179 20 Y HN 0.280 nan 8.280 nan 0.000 0.524 21 G N 0.468 109.345 108.800 0.128 0.000 2.176 21 G HA2 -0.312 3.650 3.960 0.003 0.000 0.252 21 G HA3 -0.312 3.650 3.960 0.003 0.000 0.252 21 G C -0.042 174.913 174.900 0.091 0.000 1.024 21 G CA -0.002 45.151 45.100 0.088 0.000 0.755 21 G HN 0.324 nan 8.290 nan 0.000 0.507 22 C N -0.253 119.115 119.300 0.112 0.000 2.653 22 C HA 0.329 4.791 4.460 0.003 0.000 0.421 22 C C 2.318 177.348 174.990 0.066 0.000 1.334 22 C CA 0.020 59.089 59.018 0.084 0.000 1.885 22 C CB 0.826 28.618 27.740 0.088 0.000 2.645 22 C HN 0.404 nan 8.230 nan 0.000 0.601 23 V N 4.138 124.082 119.914 0.050 0.000 2.283 23 V HA -0.072 4.049 4.120 0.003 0.000 0.243 23 V C 0.924 177.046 176.094 0.048 0.000 1.039 23 V CA 1.419 63.744 62.300 0.042 0.000 1.016 23 V CB -0.323 31.518 31.823 0.030 0.000 0.650 23 V HN 0.744 nan 8.190 nan 0.000 0.449 24 V N 3.310 123.256 119.914 0.055 0.000 2.461 24 V HA 0.259 4.380 4.120 0.003 0.000 0.275 24 V C -2.006 174.148 176.094 0.101 0.000 1.047 24 V CA -1.642 60.704 62.300 0.076 0.000 0.955 24 V CB 1.004 32.883 31.823 0.093 0.000 0.988 24 V HN 0.367 nan 8.190 nan 0.000 0.471 25 P HA 0.214 nan 4.420 nan 0.000 0.268 25 P C -2.505 174.852 177.300 0.095 0.000 1.205 25 P CA -1.077 62.099 63.100 0.127 0.000 0.771 25 P CB 0.016 31.808 31.700 0.153 0.000 0.858 26 P HA 0.221 nan 4.420 nan 0.000 0.273 26 P C -0.171 176.929 177.300 -0.334 0.000 1.250 26 P CA -0.105 62.865 63.100 -0.217 0.000 0.793 26 P CB 0.688 32.226 31.700 -0.271 0.000 1.011 27 I N 1.309 121.654 120.570 -0.375 0.000 2.297 27 I HA 0.164 4.335 4.170 0.003 0.000 0.291 27 I C 0.311 176.279 176.117 -0.249 0.000 1.033 27 I CA -0.568 60.572 61.300 -0.266 0.000 1.253 27 I CB -0.208 37.625 38.000 -0.279 0.000 1.396 27 I HN 0.289 nan 8.210 nan 0.000 0.476 28 H N 6.664 125.744 119.070 0.017 0.000 3.014 28 H HA 0.228 4.785 4.556 0.003 0.000 0.266 28 H C 0.835 176.170 175.328 0.012 0.000 1.455 28 H CA -0.220 55.841 56.048 0.021 0.000 1.402 28 H CB 0.504 30.290 29.762 0.041 0.000 1.626 28 H HN 0.592 nan 8.280 nan 0.000 0.520 29 L N 0.704 121.960 121.223 0.056 0.000 2.418 29 L HA -0.007 4.335 4.340 0.003 0.000 0.218 29 L C 1.190 178.042 176.870 -0.030 0.000 1.125 29 L CA 0.099 54.953 54.840 0.024 0.000 0.835 29 L CB 0.053 42.112 42.059 -0.001 0.000 0.953 29 L HN 0.395 nan 8.230 nan 0.000 0.454 30 S N 0.301 115.968 115.700 -0.055 0.000 2.626 30 S HA -0.077 4.394 4.470 0.003 0.000 0.303 30 S C 1.499 175.918 174.600 -0.301 0.000 1.256 30 S CA 0.253 58.347 58.200 -0.177 0.000 1.069 30 S CB 0.576 63.641 63.200 -0.225 0.000 0.807 30 S HN 0.443 nan 8.310 nan 0.000 0.500 31 S N 3.360 118.897 115.700 -0.272 0.000 2.453 31 S HA 0.080 4.551 4.470 0.003 0.000 0.231 31 S C 0.880 175.218 174.600 -0.436 0.000 1.005 31 S CA 0.680 58.684 58.200 -0.327 0.000 0.949 31 S CB -0.107 62.965 63.200 -0.215 0.000 0.774 31 S HN 0.726 nan 8.310 nan 0.000 0.510 32 T N -0.163 114.099 114.554 -0.486 0.000 2.841 32 T HA 0.656 5.007 4.350 0.003 0.000 0.296 32 T C -2.309 171.936 174.700 -0.759 0.000 1.166 32 T CA -0.805 61.040 62.100 -0.425 0.000 1.007 32 T CB 1.212 70.081 68.868 0.000 0.000 1.253 32 T HN 0.216 nan 8.240 nan 0.000 0.511 33 Y N 1.539 121.926 120.300 0.145 0.000 2.442 33 Y HA 0.447 4.998 4.550 0.003 0.000 0.344 33 Y C 0.323 176.343 175.900 0.200 0.000 0.976 33 Y CA -1.486 56.697 58.100 0.139 0.000 1.040 33 Y CB 1.143 39.679 38.460 0.127 0.000 1.228 33 Y HN 0.783 nan 8.280 nan 0.000 0.451 34 N N 0.558 119.428 118.700 0.283 0.000 2.482 34 N HA 0.203 4.945 4.740 0.003 0.000 0.260 34 N C -1.139 174.604 175.510 0.389 0.000 1.236 34 N CA -0.247 52.969 53.050 0.278 0.000 0.938 34 N CB 0.546 39.137 38.487 0.174 0.000 1.128 34 N HN 0.302 nan 8.380 nan 0.000 0.448 35 F N 0.172 120.172 119.950 0.082 0.000 2.418 35 F HA 0.231 4.759 4.527 0.003 0.000 0.341 35 F C 2.023 177.853 175.800 0.051 0.000 1.120 35 F CA -0.817 57.217 58.000 0.057 0.000 1.232 35 F CB 0.864 39.885 39.000 0.035 0.000 1.175 35 F HN 0.617 nan 8.300 nan 0.000 0.569 36 T N 1.391 116.020 114.554 0.125 0.000 2.746 36 T HA 0.123 4.475 4.350 0.003 0.000 0.267 36 T C 0.674 175.451 174.700 0.128 0.000 1.039 36 T CA 1.669 63.820 62.100 0.084 0.000 1.142 36 T CB -0.361 68.513 68.868 0.009 0.000 0.866 36 T HN 0.792 nan 8.240 nan 0.000 0.444 37 G N -0.880 108.023 108.800 0.171 0.000 2.606 37 G HA2 0.476 4.437 3.960 0.003 0.000 0.300 37 G HA3 0.476 4.437 3.960 0.003 0.000 0.300 37 G C -1.434 173.639 174.900 0.289 0.000 1.360 37 G CA -1.032 44.190 45.100 0.202 0.000 0.783 37 G HN 0.188 nan 8.290 nan 0.000 0.484 38 F N 1.238 121.277 119.950 0.148 0.000 2.608 38 F HA 0.269 4.798 4.527 0.003 0.000 0.380 38 F C 1.181 177.096 175.800 0.193 0.000 1.083 38 F CA 0.689 58.779 58.000 0.151 0.000 1.266 38 F CB 0.464 39.509 39.000 0.074 0.000 1.076 38 F HN 0.673 nan 8.300 nan 0.000 0.574 39 N N 3.077 121.407 118.700 -0.618 0.000 2.721 39 N HA -0.265 4.476 4.740 0.003 0.000 0.249 39 N C -0.898 174.505 175.510 -0.180 0.000 1.072 39 N CA 1.423 54.167 53.050 -0.510 0.000 0.710 39 N CB -1.406 36.505 38.487 -0.959 0.000 0.993 39 N HN 0.981 nan 8.380 nan 0.000 0.547 40 E N -1.053 119.113 120.200 -0.057 0.000 3.074 40 E HA 0.371 4.722 4.350 0.003 0.000 0.287 40 E C -2.973 173.359 176.600 -0.446 0.000 1.194 40 E CA -0.979 55.314 56.400 -0.179 0.000 0.836 40 E CB 0.968 30.642 29.700 -0.044 0.000 1.468 40 E HN 0.375 nan 8.360 nan 0.000 0.383 41 P HA 0.505 nan 4.420 nan 0.000 0.278 41 P C -0.204 176.788 177.300 -0.512 0.000 1.266 41 P CA -0.436 61.890 63.100 -1.289 0.000 0.807 41 P CB 1.342 32.120 31.700 -1.536 0.000 1.094 42 R N 0.075 120.378 120.500 -0.329 0.000 2.524 42 R HA 0.534 4.876 4.340 0.003 0.000 0.236 42 R C 1.866 178.025 176.300 -0.236 0.000 1.240 42 R CA -0.412 55.571 56.100 -0.195 0.000 1.111 42 R CB -0.611 29.638 30.300 -0.084 0.000 1.436 42 R HN 0.389 nan 8.270 nan 0.000 0.573 43 A N 0.296 122.969 122.820 -0.244 0.000 1.986 43 A HA -0.150 4.171 4.320 0.003 0.000 0.220 43 A C 0.054 177.277 177.584 -0.602 0.000 1.171 43 A CA 1.548 53.338 52.037 -0.411 0.000 0.640 43 A CB -0.817 17.896 19.000 -0.477 0.000 0.811 43 A HN 0.610 nan 8.150 nan 0.000 0.451 44 H N -2.183 116.671 119.070 -0.360 0.000 2.622 44 H HA 0.506 5.063 4.556 0.003 0.000 0.363 44 H C -0.236 174.893 175.328 -0.333 0.000 1.151 44 H CA -0.198 55.540 56.048 -0.516 0.000 1.184 44 H CB 1.508 30.576 29.762 -1.157 0.000 1.643 44 H HN 0.430 nan 8.280 nan 0.000 0.531 45 D N -0.649 119.817 120.400 0.111 0.000 2.486 45 D HA 0.075 4.717 4.640 0.003 0.000 0.243 45 D C -0.655 176.043 176.300 0.664 0.000 1.146 45 D CA -0.203 54.048 54.000 0.418 0.000 0.821 45 D CB 0.908 41.878 40.800 0.285 0.000 1.201 45 D HN 0.455 nan 8.370 nan 0.000 0.525 46 Y N 0.142 120.700 120.300 0.430 0.000 2.299 46 Y HA 0.272 4.824 4.550 0.003 0.000 0.318 46 Y C 0.835 176.949 175.900 0.356 0.000 1.205 46 Y CA -0.710 57.597 58.100 0.344 0.000 1.106 46 Y CB 1.865 40.425 38.460 0.165 0.000 1.246 46 Y HN -0.137 nan 8.280 nan 0.000 0.415 47 S N 3.763 119.481 115.700 0.029 0.000 2.400 47 S HA -0.238 4.233 4.470 0.003 0.000 0.234 47 S C 2.145 176.706 174.600 -0.064 0.000 1.049 47 S CA 2.321 60.530 58.200 0.015 0.000 1.039 47 S CB -0.153 62.971 63.200 -0.127 0.000 0.856 47 S HN 0.834 nan 8.310 nan 0.000 0.465 48 R N 0.406 120.772 120.500 -0.223 0.000 2.096 48 R HA -0.041 4.301 4.340 0.003 0.000 0.235 48 R C 2.631 178.974 176.300 0.071 0.000 1.127 48 R CA 1.431 57.516 56.100 -0.024 0.000 0.968 48 R CB -0.273 30.081 30.300 0.091 0.000 0.861 48 R HN 0.432 nan 8.270 nan 0.000 0.440 49 R N -0.622 119.960 120.500 0.136 0.000 2.080 49 R HA 0.021 4.363 4.340 0.003 0.000 0.222 49 R C 0.013 176.363 176.300 0.084 0.000 1.107 49 R CA 1.194 57.352 56.100 0.098 0.000 0.980 49 R CB 0.268 30.642 30.300 0.122 0.000 0.879 49 R HN 0.233 nan 8.270 nan 0.000 0.439 50 G N 0.240 109.114 108.800 0.123 0.000 2.760 50 G HA2 0.213 4.174 3.960 0.003 0.000 0.296 50 G HA3 0.213 4.174 3.960 0.003 0.000 0.296 50 G C -2.078 172.936 174.900 0.190 0.000 1.427 50 G CA -0.603 44.592 45.100 0.159 0.000 1.109 50 G HN 0.162 nan 8.290 nan 0.000 0.553 51 N N 2.479 121.246 118.700 0.112 0.000 2.260 51 N HA 0.446 5.187 4.740 0.003 0.000 0.293 51 N C -2.196 173.192 175.510 -0.203 0.000 1.058 51 N CA -1.865 51.154 53.050 -0.050 0.000 0.824 51 N CB 3.628 42.151 38.487 0.060 0.000 1.551 51 N HN 0.048 nan 8.380 nan 0.000 0.475 52 P HA -0.020 nan 4.420 nan 0.000 0.217 52 P C 1.037 178.303 177.300 -0.057 0.000 1.150 52 P CA 1.439 64.304 63.100 -0.392 0.000 0.832 52 P CB 0.292 31.536 31.700 -0.760 0.000 0.787 53 T N -0.672 113.931 114.554 0.081 0.000 2.812 53 T HA -0.103 4.249 4.350 0.003 0.000 0.264 53 T C 1.935 176.694 174.700 0.097 0.000 1.042 53 T CA 1.071 63.275 62.100 0.173 0.000 1.140 53 T CB -0.463 68.545 68.868 0.233 0.000 0.870 53 T HN 0.082 nan 8.240 nan 0.000 0.445 54 R N 0.936 121.481 120.500 0.076 0.000 2.120 54 R HA -0.117 4.224 4.340 0.003 0.000 0.234 54 R C 1.817 178.153 176.300 0.060 0.000 1.123 54 R CA 1.507 57.646 56.100 0.065 0.000 0.975 54 R CB -0.177 30.163 30.300 0.067 0.000 0.866 54 R HN 0.234 nan 8.270 nan 0.000 0.446 55 D N -0.390 120.048 120.400 0.064 0.000 2.117 55 D HA -0.131 4.510 4.640 0.003 0.000 0.197 55 D C 1.873 178.204 176.300 0.051 0.000 0.987 55 D CA 1.229 55.269 54.000 0.067 0.000 0.829 55 D CB -0.146 40.713 40.800 0.099 0.000 0.961 55 D HN 0.070 nan 8.370 nan 0.000 0.460 56 V N 0.547 120.493 119.914 0.052 0.000 2.295 56 V HA -0.178 3.943 4.120 0.003 0.000 0.246 56 V C 2.524 178.633 176.094 0.024 0.000 1.049 56 V CA 1.191 63.516 62.300 0.042 0.000 1.024 56 V CB -0.445 31.412 31.823 0.056 0.000 0.648 56 V HN 0.082 nan 8.190 nan 0.000 0.447 57 V N -0.804 119.123 119.914 0.021 0.000 2.515 57 V HA -0.272 3.850 4.120 0.003 0.000 0.250 57 V C 2.416 178.517 176.094 0.011 0.000 1.058 57 V CA 2.073 64.374 62.300 0.002 0.000 1.064 57 V CB -0.165 31.653 31.823 -0.009 0.000 0.675 57 V HN 0.621 nan 8.190 nan 0.000 0.461 58 Q N -0.640 119.176 119.800 0.027 0.000 2.084 58 Q HA -0.192 4.150 4.340 0.003 0.000 0.202 58 Q C 2.455 178.472 176.000 0.028 0.000 0.978 58 Q CA 1.836 57.660 55.803 0.034 0.000 0.844 58 Q CB -0.182 28.584 28.738 0.047 0.000 0.898 58 Q HN 0.572 nan 8.270 nan 0.000 0.426 59 R N -0.072 120.443 120.500 0.025 0.000 2.096 59 R HA -0.100 4.242 4.340 0.003 0.000 0.235 59 R C 2.230 178.537 176.300 0.012 0.000 1.127 59 R CA 1.098 57.210 56.100 0.020 0.000 0.968 59 R CB -0.325 29.986 30.300 0.019 0.000 0.861 59 R HN 0.201 nan 8.270 nan 0.000 0.440 60 A N 1.273 124.095 122.820 0.004 0.000 1.898 60 A HA -0.107 4.215 4.320 0.003 0.000 0.216 60 A C 2.192 179.769 177.584 -0.011 0.000 1.181 60 A CA 1.084 53.117 52.037 -0.007 0.000 0.620 60 A CB -0.448 18.541 19.000 -0.018 0.000 0.819 60 A HN 0.157 nan 8.150 nan 0.000 0.442 61 L N -0.808 120.408 121.223 -0.011 0.000 2.093 61 L HA -0.127 4.214 4.340 0.003 0.000 0.208 61 L C 3.042 179.914 176.870 0.005 0.000 1.085 61 L CA 0.914 55.742 54.840 -0.020 0.000 0.755 61 L CB -0.476 41.572 42.059 -0.019 0.000 0.904 61 L HN 0.417 nan 8.230 nan 0.000 0.435 62 A N 0.113 122.945 122.820 0.020 0.000 1.898 62 A HA -0.206 4.115 4.320 0.003 0.000 0.216 62 A C 2.176 179.774 177.584 0.023 0.000 1.181 62 A CA 1.572 53.628 52.037 0.031 0.000 0.620 62 A CB -0.406 18.615 19.000 0.034 0.000 0.819 62 A HN 0.450 nan 8.150 nan 0.000 0.442 63 E N -0.507 119.700 120.200 0.013 0.000 2.110 63 E HA -0.173 4.179 4.350 0.003 0.000 0.193 63 E C 1.678 178.282 176.600 0.006 0.000 0.988 63 E CA 0.983 57.388 56.400 0.009 0.000 0.804 63 E CB -0.227 29.475 29.700 0.004 0.000 0.745 63 E HN 0.378 nan 8.360 nan 0.000 0.458 64 L N 1.043 122.266 121.223 -0.000 0.000 2.201 64 L HA -0.112 4.230 4.340 0.003 0.000 0.212 64 L C 1.855 178.731 176.870 0.010 0.000 1.105 64 L CA 1.600 56.436 54.840 -0.006 0.000 0.775 64 L CB -0.324 41.719 42.059 -0.027 0.000 0.913 64 L HN 0.062 nan 8.230 nan 0.000 0.440 65 E N -1.114 119.103 120.200 0.028 0.000 2.481 65 E HA 0.194 4.546 4.350 0.003 0.000 0.198 65 E C 1.261 177.885 176.600 0.039 0.000 1.027 65 E CA 0.669 57.101 56.400 0.053 0.000 0.900 65 E CB 0.371 30.130 29.700 0.097 0.000 0.993 65 E HN 0.369 nan 8.360 nan 0.000 0.482 66 G N 1.501 110.317 108.800 0.027 0.000 2.147 66 G HA2 -0.241 3.721 3.960 0.003 0.000 0.244 66 G HA3 -0.241 3.721 3.960 0.003 0.000 0.244 66 G C 0.553 175.469 174.900 0.025 0.000 1.005 66 G CA 0.211 45.324 45.100 0.021 0.000 0.713 66 G HN 0.437 nan 8.290 nan 0.000 0.515 67 G N -1.724 107.096 108.800 0.033 0.000 2.502 67 G HA2 0.740 4.702 3.960 0.003 0.000 0.305 67 G HA3 0.740 4.702 3.960 0.003 0.000 0.305 67 G C 1.143 176.062 174.900 0.032 0.000 1.190 67 G CA 0.471 45.592 45.100 0.036 0.000 0.933 67 G HN 1.198 nan 8.290 nan 0.000 0.503 68 A N -0.354 122.486 122.820 0.034 0.000 1.930 68 A HA 0.497 4.819 4.320 0.003 0.000 0.217 68 A C 1.361 178.965 177.584 0.034 0.000 1.175 68 A CA 1.814 53.869 52.037 0.031 0.000 0.627 68 A CB -0.479 18.540 19.000 0.032 0.000 0.815 68 A HN 1.789 nan 8.150 nan 0.000 0.443 69 G N -3.448 105.378 108.800 0.043 0.000 2.559 69 G HA2 0.653 4.615 3.960 0.003 0.000 0.291 69 G HA3 0.653 4.615 3.960 0.003 0.000 0.291 69 G C -1.248 173.687 174.900 0.059 0.000 1.424 69 G CA 0.055 45.182 45.100 0.046 0.000 0.786 69 G HN 1.092 nan 8.290 nan 0.000 0.485 70 A N -0.984 121.872 122.820 0.060 0.000 2.515 70 A HA 0.843 5.165 4.320 0.003 0.000 0.296 70 A C -1.361 176.270 177.584 0.077 0.000 1.094 70 A CA -0.648 51.432 52.037 0.072 0.000 0.718 70 A CB 2.127 21.167 19.000 0.066 0.000 1.307 70 A HN 1.499 nan 8.150 nan 0.000 0.408 71 V N 1.940 121.908 119.914 0.090 0.000 2.376 71 V HA 0.351 4.472 4.120 0.003 0.000 0.287 71 V C -0.620 175.529 176.094 0.092 0.000 1.015 71 V CA -0.315 62.041 62.300 0.093 0.000 0.834 71 V CB 1.097 32.986 31.823 0.110 0.000 1.001 71 V HN 0.788 nan 8.190 nan 0.000 0.428 72 L N 6.504 127.775 121.223 0.081 0.000 2.313 72 L HA 0.600 4.942 4.340 0.003 0.000 0.282 72 L C 0.758 177.679 176.870 0.084 0.000 1.092 72 L CA 0.790 55.677 54.840 0.078 0.000 0.831 72 L CB 1.333 43.431 42.059 0.064 0.000 1.159 72 L HN 0.884 nan 8.230 nan 0.000 0.442 73 T N 0.537 115.145 114.554 0.091 0.000 2.948 73 T HA 0.291 4.643 4.350 0.003 0.000 0.285 73 T C 1.043 175.796 174.700 0.089 0.000 1.019 73 T CA -0.309 61.849 62.100 0.096 0.000 1.013 73 T CB 0.955 69.891 68.868 0.113 0.000 1.117 73 T HN 0.670 nan 8.240 nan 0.000 0.533 74 N N 0.287 119.040 118.700 0.089 0.000 2.459 74 N HA -0.020 4.721 4.740 0.003 0.000 0.181 74 N C 0.481 176.038 175.510 0.080 0.000 1.046 74 N CA 0.841 53.940 53.050 0.082 0.000 0.904 74 N CB -0.366 38.168 38.487 0.078 0.000 0.964 74 N HN 0.937 nan 8.380 nan 0.000 0.444 75 T N -6.303 108.302 114.554 0.085 0.000 2.821 75 T HA 0.538 4.890 4.350 0.003 0.000 0.306 75 T C 0.970 175.721 174.700 0.086 0.000 1.313 75 T CA -0.341 61.806 62.100 0.079 0.000 1.012 75 T CB 1.251 70.164 68.868 0.076 0.000 1.298 75 T HN -0.065 nan 8.240 nan 0.000 0.502 76 G N 0.364 109.207 108.800 0.072 0.000 2.408 76 G HA2 -0.071 3.891 3.960 0.003 0.000 0.217 76 G HA3 -0.071 3.891 3.960 0.003 0.000 0.217 76 G C 1.283 176.234 174.900 0.085 0.000 1.150 76 G CA 0.588 45.728 45.100 0.067 0.000 0.776 76 G HN 0.574 nan 8.290 nan 0.000 0.542 77 M N 2.029 121.683 119.600 0.091 0.000 2.213 77 M HA -0.059 4.422 4.480 0.003 0.000 0.263 77 M C 2.838 179.224 176.300 0.144 0.000 1.062 77 M CA 1.553 56.922 55.300 0.115 0.000 1.105 77 M CB -0.944 31.718 32.600 0.102 0.000 1.385 77 M HN 0.426 nan 8.290 nan 0.000 0.417 78 S N -0.240 115.543 115.700 0.139 0.000 2.489 78 S HA 0.101 4.572 4.470 0.003 0.000 0.228 78 S C 1.989 176.706 174.600 0.196 0.000 0.995 78 S CA 0.725 59.037 58.200 0.186 0.000 0.934 78 S CB -0.359 62.933 63.200 0.154 0.000 0.771 78 S HN 0.379 nan 8.310 nan 0.000 0.522 79 A N 1.906 124.821 122.820 0.158 0.000 1.930 79 A HA 0.262 4.584 4.320 0.003 0.000 0.215 79 A C 2.115 179.796 177.584 0.163 0.000 1.176 79 A CA 0.970 53.095 52.037 0.147 0.000 0.632 79 A CB -0.643 18.434 19.000 0.127 0.000 0.819 79 A HN 0.562 nan 8.150 nan 0.000 0.445 80 I N -1.292 119.388 120.570 0.182 0.000 2.252 80 I HA -0.224 3.948 4.170 0.003 0.000 0.245 80 I C 2.490 178.773 176.117 0.276 0.000 1.102 80 I CA 1.671 63.106 61.300 0.225 0.000 1.385 80 I CB -0.373 37.766 38.000 0.232 0.000 1.064 80 I HN 0.504 nan 8.210 nan 0.000 0.414 81 H N 0.901 120.071 119.070 0.166 0.000 2.423 81 H HA -0.164 4.393 4.556 0.002 0.000 0.297 81 H C 1.854 177.256 175.328 0.123 0.000 1.075 81 H CA 1.450 57.596 56.048 0.163 0.000 1.342 81 H CB -0.025 29.823 29.762 0.144 0.000 1.395 81 H HN 0.184 nan 8.280 nan 0.000 0.530 82 L N -0.218 121.064 121.223 0.098 0.000 2.017 82 L HA -0.106 4.236 4.340 0.003 0.000 0.208 82 L C 2.230 179.089 176.870 -0.019 0.000 1.073 82 L CA 1.470 56.324 54.840 0.023 0.000 0.745 82 L CB -0.865 41.260 42.059 0.111 0.000 0.894 82 L HN 0.206 nan 8.230 nan 0.000 0.432 83 V N -0.078 119.878 119.914 0.069 0.000 2.343 83 V HA -0.292 3.830 4.120 0.003 0.000 0.247 83 V C 2.656 178.797 176.094 0.078 0.000 1.051 83 V CA 2.168 64.546 62.300 0.131 0.000 1.036 83 V CB -1.419 30.496 31.823 0.153 0.000 0.654 83 V HN 0.751 nan 8.190 nan 0.000 0.451 84 T N -3.037 111.503 114.554 -0.023 0.000 2.821 84 T HA -0.188 4.163 4.350 0.003 0.000 0.267 84 T C 1.821 176.363 174.700 -0.264 0.000 1.046 84 T CA 1.829 63.821 62.100 -0.181 0.000 1.139 84 T CB -0.654 68.095 68.868 -0.197 0.000 0.871 84 T HN 0.427 nan 8.240 nan 0.000 0.454 85 T N 1.829 116.206 114.554 -0.294 0.000 2.746 85 T HA -0.028 4.324 4.350 0.003 0.000 0.267 85 T C 2.142 176.453 174.700 -0.648 0.000 1.039 85 T CA 1.150 63.005 62.100 -0.408 0.000 1.142 85 T CB -0.542 68.062 68.868 -0.440 0.000 0.866 85 T HN 0.235 nan 8.240 nan 0.000 0.444 86 V N 0.398 119.887 119.914 -0.709 0.000 2.358 86 V HA -0.070 4.052 4.120 0.003 0.000 0.246 86 V C 1.802 177.343 176.094 -0.921 0.000 1.047 86 V CA 1.626 63.271 62.300 -1.092 0.000 1.035 86 V CB -0.577 30.657 31.823 -0.982 0.000 0.658 86 V HN 0.482 nan 8.190 nan 0.000 0.452 87 F N -0.938 118.800 119.950 -0.352 0.000 2.727 87 F HA 0.402 4.931 4.527 0.004 0.000 0.302 87 F C 0.560 176.203 175.800 -0.262 0.000 1.097 87 F CA 0.193 58.033 58.000 -0.266 0.000 1.330 87 F CB 0.257 39.126 39.000 -0.218 0.000 1.084 87 F HN -0.002 nan 8.300 nan 0.000 0.578 88 L N 1.646 122.761 121.223 -0.180 0.000 2.408 88 L HA 0.480 4.821 4.340 0.003 0.000 0.268 88 L C -0.571 176.237 176.870 -0.102 0.000 0.986 88 L CA -0.836 53.898 54.840 -0.176 0.000 0.820 88 L CB 2.113 43.947 42.059 -0.375 0.000 1.303 88 L HN -0.098 nan 8.230 nan 0.000 0.411 89 K N 1.356 121.740 120.400 -0.027 0.000 2.433 89 K HA 0.695 5.016 4.320 0.003 0.000 0.252 89 K C -3.017 173.623 176.600 0.067 0.000 1.015 89 K CA -2.228 54.072 56.287 0.022 0.000 0.860 89 K CB 1.685 34.182 32.500 -0.005 0.000 1.359 89 K HN 0.051 nan 8.250 nan 0.000 0.452 90 P HA -0.067 nan 4.420 nan 0.000 0.260 90 P C 0.603 177.925 177.300 0.037 0.000 1.172 90 P CA 1.831 64.964 63.100 0.054 0.000 0.760 90 P CB 0.156 31.876 31.700 0.034 0.000 0.773 91 G N 2.094 110.916 108.800 0.037 0.000 2.258 91 G HA2 -0.186 3.775 3.960 0.003 0.000 0.233 91 G HA3 -0.186 3.775 3.960 0.003 0.000 0.233 91 G C 0.049 174.958 174.900 0.014 0.000 1.006 91 G CA -0.265 44.846 45.100 0.019 0.000 0.620 91 G HN 0.499 nan 8.290 nan 0.000 0.511 92 D N 0.251 120.664 120.400 0.022 0.000 2.344 92 D HA 0.568 5.210 4.640 0.003 0.000 0.244 92 D C 0.238 176.530 176.300 -0.013 0.000 1.134 92 D CA -0.071 53.923 54.000 -0.009 0.000 0.930 92 D CB 1.857 42.639 40.800 -0.030 0.000 1.175 92 D HN 0.370 nan 8.370 nan 0.000 0.437 93 L N 1.788 122.976 121.223 -0.059 0.000 2.334 93 L HA 0.515 4.857 4.340 0.003 0.000 0.276 93 L C -1.545 175.226 176.870 -0.164 0.000 1.014 93 L CA -0.820 53.967 54.840 -0.087 0.000 0.815 93 L CB 1.597 43.608 42.059 -0.080 0.000 1.268 93 L HN 0.232 nan 8.230 nan 0.000 0.428 94 L N 5.494 126.583 121.223 -0.223 0.000 2.341 94 L HA 0.716 5.058 4.340 0.003 0.000 0.278 94 L C -1.392 175.283 176.870 -0.325 0.000 1.005 94 L CA -0.320 54.316 54.840 -0.340 0.000 0.818 94 L CB 1.972 43.706 42.059 -0.543 0.000 1.259 94 L HN 0.403 nan 8.230 nan 0.000 0.418 95 V N 5.137 124.885 119.914 -0.276 0.000 2.398 95 V HA 0.911 5.033 4.120 0.003 0.000 0.286 95 V C 0.243 176.212 176.094 -0.209 0.000 1.026 95 V CA 0.098 62.266 62.300 -0.220 0.000 0.868 95 V CB 1.030 32.772 31.823 -0.135 0.000 0.982 95 V HN 1.070 nan 8.190 nan 0.000 0.443 96 A N 7.281 129.993 122.820 -0.181 0.000 2.430 96 A HA 1.007 5.328 4.320 0.003 0.000 0.300 96 A C -3.007 174.723 177.584 0.243 0.000 1.124 96 A CA -2.075 49.971 52.037 0.015 0.000 0.766 96 A CB 1.991 21.025 19.000 0.057 0.000 1.328 96 A HN 0.601 nan 8.150 nan 0.000 0.424 97 P HA 0.143 nan 4.420 nan 0.000 0.271 97 P C 0.240 177.823 177.300 0.472 0.000 1.216 97 P CA 0.124 63.432 63.100 0.347 0.000 0.776 97 P CB 0.297 32.139 31.700 0.236 0.000 0.881 98 H N 2.011 121.226 119.070 0.243 0.000 2.491 98 H HA -0.097 4.462 4.556 0.004 0.000 0.290 98 H C 0.172 175.549 175.328 0.082 0.000 1.050 98 H CA 1.457 57.628 56.048 0.205 0.000 1.309 98 H CB -0.680 29.163 29.762 0.136 0.000 1.392 98 H HN 0.344 nan 8.280 nan 0.000 0.554 99 D N 0.939 121.080 120.400 -0.430 0.000 2.593 99 D HA 0.082 4.724 4.640 0.003 0.000 0.241 99 D C 0.721 176.942 176.300 -0.131 0.000 1.257 99 D CA -0.428 53.326 54.000 -0.409 0.000 0.828 99 D CB -1.269 39.176 40.800 -0.592 0.000 1.049 99 D HN 0.483 nan 8.370 nan 0.000 0.490 100 C N -0.854 118.457 119.300 0.019 0.000 2.705 100 C HA 0.478 4.939 4.460 0.003 0.000 0.348 100 C C 1.044 176.071 174.990 0.063 0.000 1.386 100 C CA -1.362 57.715 59.018 0.098 0.000 2.361 100 C CB -0.446 27.454 27.740 0.268 0.000 2.486 100 C HN 0.376 nan 8.230 nan 0.000 0.728 101 Y N 1.592 121.864 120.300 -0.046 0.000 2.904 101 Y HA 0.303 4.854 4.550 0.002 0.000 0.336 101 Y C 1.448 177.288 175.900 -0.100 0.000 1.263 101 Y CA 1.109 59.162 58.100 -0.078 0.000 1.547 101 Y CB 0.296 38.730 38.460 -0.043 0.000 1.272 101 Y HN 0.958 nan 8.280 nan 0.000 0.596 102 G N 4.071 112.418 108.800 -0.755 0.000 2.469 102 G HA2 -0.288 3.674 3.960 0.003 0.000 0.220 102 G HA3 -0.288 3.674 3.960 0.003 0.000 0.220 102 G C 1.598 176.141 174.900 -0.595 0.000 1.136 102 G CA 0.781 45.472 45.100 -0.682 0.000 0.759 102 G HN 0.995 nan 8.290 nan 0.000 0.562 103 G N 0.594 108.802 108.800 -0.987 0.000 2.421 103 G HA2 -0.153 3.809 3.960 0.003 0.000 0.216 103 G HA3 -0.153 3.809 3.960 0.003 0.000 0.216 103 G C 2.148 176.950 174.900 -0.164 0.000 1.171 103 G CA 1.460 46.352 45.100 -0.346 0.000 0.775 103 G HN 0.432 nan 8.290 nan 0.000 0.543 104 S N -0.195 115.463 115.700 -0.070 0.000 2.356 104 S HA -0.164 4.308 4.470 0.003 0.000 0.223 104 S C 1.969 176.138 174.600 -0.718 0.000 1.032 104 S CA 1.331 59.280 58.200 -0.419 0.000 1.005 104 S CB -0.515 62.632 63.200 -0.088 0.000 0.867 104 S HN 0.504 nan 8.310 nan 0.000 0.449 105 Y N 3.053 123.159 120.300 -0.324 0.000 2.097 105 Y HA -0.253 4.298 4.550 0.002 0.000 0.282 105 Y C 2.598 178.442 175.900 -0.094 0.000 1.152 105 Y CA 2.201 60.229 58.100 -0.121 0.000 1.136 105 Y CB -0.406 37.868 38.460 -0.309 0.000 0.975 105 Y HN 0.168 nan 8.280 nan 0.000 0.498 106 R N 0.091 120.631 120.500 0.067 0.000 2.105 106 R HA -0.199 4.143 4.340 0.003 0.000 0.239 106 R C 2.114 178.389 176.300 -0.043 0.000 1.135 106 R CA 1.884 58.003 56.100 0.031 0.000 0.967 106 R CB -0.837 29.446 30.300 -0.029 0.000 0.861 106 R HN 0.495 nan 8.270 nan 0.000 0.442 107 L N 0.532 121.671 121.223 -0.139 0.000 2.027 107 L HA -0.027 4.314 4.340 0.003 0.000 0.206 107 L C 1.999 178.939 176.870 0.117 0.000 1.074 107 L CA 1.690 56.492 54.840 -0.063 0.000 0.745 107 L CB -0.518 41.474 42.059 -0.111 0.000 0.898 107 L HN 0.247 nan 8.230 nan 0.000 0.433 108 F N -0.214 119.836 119.950 0.168 0.000 2.102 108 F HA -0.214 4.314 4.527 0.002 0.000 0.298 108 F C 2.393 178.209 175.800 0.028 0.000 1.105 108 F CA 0.910 59.026 58.000 0.193 0.000 1.239 108 F CB -0.624 38.483 39.000 0.178 0.000 0.991 108 F HN 0.242 nan 8.300 nan 0.000 0.474 109 D N 0.681 121.174 120.400 0.155 0.000 2.097 109 D HA -0.198 4.443 4.640 0.003 0.000 0.195 109 D C 2.228 178.531 176.300 0.006 0.000 0.989 109 D CA 1.911 55.928 54.000 0.028 0.000 0.827 109 D CB -0.153 40.595 40.800 -0.087 0.000 0.966 109 D HN 0.180 nan 8.370 nan 0.000 0.456 110 S N -0.326 115.380 115.700 0.009 0.000 2.383 110 S HA -0.159 4.312 4.470 0.003 0.000 0.229 110 S C 2.221 176.790 174.600 -0.051 0.000 1.030 110 S CA 0.947 59.141 58.200 -0.011 0.000 1.002 110 S CB -0.729 62.468 63.200 -0.004 0.000 0.829 110 S HN 0.380 nan 8.310 nan 0.000 0.467 111 L N 0.972 122.142 121.223 -0.088 0.000 2.162 111 L HA 0.165 4.507 4.340 0.003 0.000 0.205 111 L C 3.187 179.831 176.870 -0.377 0.000 1.086 111 L CA 0.896 55.599 54.840 -0.228 0.000 0.778 111 L CB -0.832 41.056 42.059 -0.285 0.000 0.928 111 L HN 0.462 nan 8.230 nan 0.000 0.446 112 A N 0.208 122.796 122.820 -0.387 0.000 1.972 112 A HA -0.214 4.107 4.320 0.003 0.000 0.219 112 A C 2.207 179.702 177.584 -0.149 0.000 1.169 112 A CA 1.482 53.337 52.037 -0.304 0.000 0.635 112 A CB -0.321 18.583 19.000 -0.160 0.000 0.810 112 A HN 0.251 nan 8.150 nan 0.000 0.446 113 K N -0.829 119.512 120.400 -0.098 0.000 2.442 113 K HA 0.003 4.324 4.320 0.003 0.000 0.198 113 K C 1.578 178.145 176.600 -0.054 0.000 1.042 113 K CA 0.748 57.004 56.287 -0.052 0.000 0.958 113 K CB -0.021 32.464 32.500 -0.025 0.000 0.766 113 K HN 0.409 nan 8.250 nan 0.000 0.474 114 R N -1.397 119.053 120.500 -0.082 0.000 2.397 114 R HA 0.121 4.463 4.340 0.003 0.000 0.241 114 R C 0.737 176.998 176.300 -0.066 0.000 0.914 114 R CA 0.492 56.555 56.100 -0.062 0.000 1.071 114 R CB 1.066 31.333 30.300 -0.056 0.000 1.116 114 R HN 0.259 nan 8.270 nan 0.000 0.524 115 G N 0.285 109.031 108.800 -0.090 0.000 2.176 115 G HA2 -0.314 3.648 3.960 0.003 0.000 0.253 115 G HA3 -0.314 3.648 3.960 0.003 0.000 0.253 115 G C 0.973 175.826 174.900 -0.079 0.000 0.979 115 G CA 0.266 45.324 45.100 -0.070 0.000 0.641 115 G HN 0.402 nan 8.290 nan 0.000 0.530 116 C N -0.645 118.565 119.300 -0.150 0.000 2.422 116 C HA 0.450 4.912 4.460 0.003 0.000 0.279 116 C C 1.115 176.096 174.990 -0.015 0.000 1.305 116 C CA 1.378 60.327 59.018 -0.117 0.000 1.757 116 C CB -1.777 25.852 27.740 -0.186 0.000 1.962 116 C HN 1.064 nan 8.230 nan 0.000 0.499 117 Y N -3.352 116.940 120.300 -0.015 0.000 2.814 117 Y HA 0.576 5.127 4.550 0.002 0.000 0.348 117 Y C -0.771 175.093 175.900 -0.059 0.000 1.245 117 Y CA -1.676 56.398 58.100 -0.044 0.000 1.086 117 Y CB 0.202 38.624 38.460 -0.064 0.000 1.373 117 Y HN -0.241 nan 8.280 nan 0.000 0.451 118 R N 0.974 121.585 120.500 0.185 0.000 2.532 118 R HA 0.778 5.120 4.340 0.003 0.000 0.295 118 R C -1.544 174.780 176.300 0.040 0.000 0.968 118 R CA -1.191 54.943 56.100 0.056 0.000 0.916 118 R CB 2.401 32.702 30.300 0.002 0.000 1.124 118 R HN 0.629 nan 8.270 nan 0.000 0.463 119 V N 4.445 124.320 119.914 -0.064 0.000 2.735 119 V HA 0.528 4.650 4.120 0.003 0.000 0.310 119 V C -1.370 174.536 176.094 -0.313 0.000 1.061 119 V CA -0.800 61.350 62.300 -0.251 0.000 0.913 119 V CB 1.895 33.507 31.823 -0.352 0.000 1.005 119 V HN 0.595 nan 8.190 nan 0.000 0.428 120 L N 6.382 127.372 121.223 -0.387 0.000 2.372 120 L HA 0.576 4.917 4.340 0.003 0.000 0.273 120 L C -1.400 175.296 176.870 -0.290 0.000 0.989 120 L CA -0.401 54.293 54.840 -0.243 0.000 0.841 120 L CB 1.601 43.581 42.059 -0.130 0.000 1.225 120 L HN 0.635 nan 8.230 nan 0.000 0.414 121 F N 4.174 124.163 119.950 0.066 0.000 2.411 121 F HA 0.499 5.026 4.527 0.001 0.000 0.355 121 F C 0.188 176.057 175.800 0.116 0.000 1.117 121 F CA -0.485 57.593 58.000 0.131 0.000 1.139 121 F CB 1.543 40.675 39.000 0.220 0.000 1.120 121 F HN 0.044 nan 8.300 nan 0.000 0.493 122 V N 1.754 121.825 119.914 0.263 0.000 2.925 122 V HA 0.220 4.341 4.120 0.003 0.000 0.311 122 V C -0.838 175.280 176.094 0.040 0.000 1.104 122 V CA -1.064 61.306 62.300 0.116 0.000 0.954 122 V CB 2.218 34.065 31.823 0.039 0.000 1.022 122 V HN 0.535 nan 8.190 nan 0.000 0.427 123 D N 2.214 122.476 120.400 -0.229 0.000 2.402 123 D HA 0.141 4.782 4.640 0.003 0.000 0.235 123 D C 0.960 177.159 176.300 -0.168 0.000 1.226 123 D CA 0.161 53.813 54.000 -0.580 0.000 0.918 123 D CB 1.133 41.517 40.800 -0.694 0.000 1.043 123 D HN 0.572 nan 8.370 nan 0.000 0.506 124 Q N 2.121 121.908 119.800 -0.022 0.000 2.541 124 Q HA 0.007 4.349 4.340 0.003 0.000 0.215 124 Q C 1.634 177.637 176.000 0.005 0.000 0.977 124 Q CA 0.671 56.481 55.803 0.012 0.000 0.934 124 Q CB 0.364 29.134 28.738 0.053 0.000 0.988 124 Q HN 0.595 nan 8.270 nan 0.000 0.521 125 G N 0.515 109.309 108.800 -0.009 0.000 2.683 125 G HA2 -0.124 3.838 3.960 0.003 0.000 0.213 125 G HA3 -0.124 3.838 3.960 0.003 0.000 0.213 125 G C 0.185 175.078 174.900 -0.012 0.000 1.142 125 G CA -0.152 44.950 45.100 0.005 0.000 0.793 125 G HN 0.151 nan 8.290 nan 0.000 0.534 126 D N 0.694 121.071 120.400 -0.039 0.000 2.441 126 D HA 0.140 4.782 4.640 0.003 0.000 0.221 126 D C 1.333 177.620 176.300 -0.022 0.000 1.156 126 D CA -0.427 53.552 54.000 -0.035 0.000 0.896 126 D CB 1.088 41.853 40.800 -0.059 0.000 1.028 126 D HN 0.231 nan 8.370 nan 0.000 0.509 127 E N 2.870 123.064 120.200 -0.010 0.000 2.086 127 E HA -0.313 4.038 4.350 0.003 0.000 0.200 127 E C 1.644 178.239 176.600 -0.009 0.000 1.012 127 E CA 1.774 58.171 56.400 -0.005 0.000 0.812 127 E CB 0.050 29.750 29.700 0.001 0.000 0.743 127 E HN 0.651 nan 8.360 nan 0.000 0.453 128 Q N 0.273 120.067 119.800 -0.010 0.000 2.020 128 Q HA -0.209 4.133 4.340 0.003 0.000 0.202 128 Q C 2.188 178.180 176.000 -0.014 0.000 0.982 128 Q CA 1.884 57.681 55.803 -0.010 0.000 0.838 128 Q CB -0.442 28.291 28.738 -0.008 0.000 0.899 128 Q HN 0.316 nan 8.270 nan 0.000 0.423 129 A N 1.518 124.327 122.820 -0.019 0.000 1.883 129 A HA -0.186 4.135 4.320 0.003 0.000 0.217 129 A C 2.173 179.745 177.584 -0.020 0.000 1.186 129 A CA 1.628 53.652 52.037 -0.021 0.000 0.624 129 A CB -0.937 18.042 19.000 -0.035 0.000 0.822 129 A HN 0.483 nan 8.150 nan 0.000 0.444 130 L N -0.656 120.554 121.223 -0.022 0.000 2.012 130 L HA -0.142 4.200 4.340 0.003 0.000 0.210 130 L C 2.358 179.215 176.870 -0.022 0.000 1.073 130 L CA 2.234 57.062 54.840 -0.020 0.000 0.748 130 L CB -0.646 41.404 42.059 -0.015 0.000 0.891 130 L HN 0.265 nan 8.230 nan 0.000 0.431 131 R N 0.040 120.529 120.500 -0.018 0.000 2.091 131 R HA -0.081 4.260 4.340 0.003 0.000 0.238 131 R C 2.292 178.579 176.300 -0.023 0.000 1.136 131 R CA 1.639 57.727 56.100 -0.019 0.000 0.959 131 R CB -1.171 29.121 30.300 -0.013 0.000 0.856 131 R HN 0.583 nan 8.270 nan 0.000 0.437 132 A N -0.173 122.635 122.820 -0.019 0.000 1.930 132 A HA -0.014 4.307 4.320 0.003 0.000 0.217 132 A C 2.259 179.829 177.584 -0.024 0.000 1.175 132 A CA 1.635 53.660 52.037 -0.019 0.000 0.627 132 A CB -0.762 18.230 19.000 -0.013 0.000 0.815 132 A HN 0.373 nan 8.150 nan 0.000 0.443 133 A N -0.062 122.742 122.820 -0.027 0.000 1.873 133 A HA 0.004 4.326 4.320 0.003 0.000 0.215 133 A C 2.085 179.641 177.584 -0.047 0.000 1.186 133 A CA 1.385 53.400 52.037 -0.036 0.000 0.616 133 A CB -0.609 18.370 19.000 -0.036 0.000 0.823 133 A HN 0.458 nan 8.150 nan 0.000 0.442 134 L N -0.681 120.514 121.223 -0.047 0.000 2.275 134 L HA -0.149 4.193 4.340 0.003 0.000 0.215 134 L C 2.884 179.724 176.870 -0.051 0.000 1.119 134 L CA 0.765 55.572 54.840 -0.056 0.000 0.790 134 L CB -0.512 41.513 42.059 -0.057 0.000 0.919 134 L HN 0.442 nan 8.230 nan 0.000 0.443 135 A N -0.412 122.384 122.820 -0.041 0.000 2.067 135 A HA -0.123 4.198 4.320 0.003 0.000 0.219 135 A C 1.996 179.558 177.584 -0.036 0.000 1.158 135 A CA 0.973 52.989 52.037 -0.035 0.000 0.661 135 A CB -0.205 18.779 19.000 -0.027 0.000 0.801 135 A HN 0.337 nan 8.150 nan 0.000 0.452 136 E N 0.067 120.243 120.200 -0.039 0.000 2.511 136 E HA -0.032 4.319 4.350 0.003 0.000 0.196 136 E C -0.383 176.189 176.600 -0.046 0.000 1.066 136 E CA 0.079 56.455 56.400 -0.039 0.000 0.871 136 E CB -0.022 29.653 29.700 -0.042 0.000 0.863 136 E HN 0.238 nan 8.360 nan 0.000 0.520 137 K N 0.977 121.346 120.400 -0.052 0.000 3.939 137 K HA -0.121 4.201 4.320 0.003 0.000 0.281 137 K C -2.479 174.080 176.600 -0.067 0.000 0.981 137 K CA 0.244 56.497 56.287 -0.057 0.000 0.833 137 K CB -1.582 30.890 32.500 -0.046 0.000 1.501 137 K HN 0.293 nan 8.250 nan 0.000 0.445 138 P HA 0.178 nan 4.420 nan 0.000 0.274 138 P C 0.523 177.757 177.300 -0.109 0.000 1.237 138 P CA -0.335 62.703 63.100 -0.105 0.000 0.793 138 P CB 0.896 32.520 31.700 -0.128 0.000 0.977 139 K N -0.138 120.191 120.400 -0.118 0.000 2.314 139 K HA 0.222 4.543 4.320 0.003 0.000 0.198 139 K C 0.353 176.852 176.600 -0.169 0.000 1.045 139 K CA 0.547 56.769 56.287 -0.107 0.000 0.988 139 K CB -0.179 32.279 32.500 -0.070 0.000 0.783 139 K HN 0.309 nan 8.250 nan 0.000 0.484 140 L N -0.545 120.551 121.223 -0.211 0.000 2.472 140 L HA 0.478 4.820 4.340 0.003 0.000 0.260 140 L C -1.785 174.936 176.870 -0.248 0.000 0.963 140 L CA -0.800 53.874 54.840 -0.277 0.000 0.829 140 L CB 2.351 44.227 42.059 -0.305 0.000 1.348 140 L HN -0.288 nan 8.230 nan 0.000 0.408 141 V N 4.902 124.680 119.914 -0.226 0.000 2.443 141 V HA 0.474 4.596 4.120 0.003 0.000 0.293 141 V C -0.640 175.368 176.094 -0.143 0.000 1.021 141 V CA -0.537 61.660 62.300 -0.172 0.000 0.848 141 V CB 1.589 33.334 31.823 -0.130 0.000 0.998 141 V HN 0.688 nan 8.190 nan 0.000 0.424 142 L N 6.956 128.107 121.223 -0.120 0.000 2.312 142 L HA 0.764 5.106 4.340 0.003 0.000 0.281 142 L C -0.522 176.352 176.870 0.006 0.000 1.070 142 L CA 0.305 55.117 54.840 -0.046 0.000 0.805 142 L CB 1.608 43.672 42.059 0.008 0.000 1.174 142 L HN 0.430 nan 8.230 nan 0.000 0.434 143 V N 4.845 124.765 119.914 0.010 0.000 2.540 143 V HA 0.519 4.640 4.120 0.003 0.000 0.302 143 V C -0.602 175.508 176.094 0.027 0.000 1.035 143 V CA -0.628 61.686 62.300 0.023 0.000 0.873 143 V CB 1.660 33.484 31.823 0.002 0.000 0.992 143 V HN 0.835 nan 8.190 nan 0.000 0.428 144 E N 2.824 123.046 120.200 0.035 0.000 2.316 144 E HA 0.585 4.937 4.350 0.003 0.000 0.254 144 E C -1.362 175.227 176.600 -0.017 0.000 0.902 144 E CA -0.110 56.293 56.400 0.005 0.000 0.801 144 E CB 1.576 31.284 29.700 0.014 0.000 1.270 144 E HN 0.653 nan 8.360 nan 0.000 0.414 145 S N 4.713 120.403 115.700 -0.016 0.000 2.572 145 S HA 0.571 5.043 4.470 0.003 0.000 0.274 145 S C -2.803 171.818 174.600 0.034 0.000 1.150 145 S CA -1.366 56.834 58.200 0.000 0.000 0.944 145 S CB 1.410 64.624 63.200 0.022 0.000 1.071 145 S HN 0.325 nan 8.310 nan 0.000 0.479 146 P HA 0.257 nan 4.420 nan 0.000 0.272 146 P C -0.638 176.584 177.300 -0.129 0.000 1.240 146 P CA -0.366 62.757 63.100 0.038 0.000 0.791 146 P CB 0.542 32.331 31.700 0.147 0.000 0.978 147 S N 0.527 116.149 115.700 -0.131 0.000 2.672 147 S HA 0.325 4.797 4.470 0.003 0.000 0.276 147 S C -0.196 174.229 174.600 -0.293 0.000 1.207 147 S CA -0.744 57.310 58.200 -0.242 0.000 1.002 147 S CB 0.608 63.731 63.200 -0.128 0.000 0.998 147 S HN 0.540 nan 8.310 nan 0.000 0.542 148 N N 0.893 119.406 118.700 -0.312 0.000 2.362 148 N HA 0.398 5.139 4.740 0.003 0.000 0.298 148 N C -2.400 173.089 175.510 -0.035 0.000 1.048 148 N CA -2.084 50.904 53.050 -0.104 0.000 0.858 148 N CB 2.111 40.570 38.487 -0.047 0.000 1.218 148 N HN 0.491 nan 8.380 nan 0.000 0.488 149 P HA 0.235 nan 4.420 nan 0.000 0.272 149 P C 0.657 177.882 177.300 -0.125 0.000 1.408 149 P CA 0.061 63.140 63.100 -0.035 0.000 0.996 149 P CB 0.412 32.047 31.700 -0.110 0.000 1.481 150 L N -0.775 120.316 121.223 -0.221 0.000 2.592 150 L HA 0.186 4.528 4.340 0.003 0.000 0.227 150 L C 0.495 177.316 176.870 -0.082 0.000 1.127 150 L CA -0.143 54.480 54.840 -0.361 0.000 0.884 150 L CB -0.634 41.150 42.059 -0.459 0.000 1.065 150 L HN -0.163 nan 8.230 nan 0.000 0.457 151 L N -0.024 121.216 121.223 0.028 0.000 3.717 151 L HA -0.235 4.107 4.340 0.003 0.000 0.414 151 L C 0.900 177.817 176.870 0.078 0.000 1.228 151 L CA 0.638 55.544 54.840 0.111 0.000 0.918 151 L CB -1.520 40.645 42.059 0.177 0.000 1.865 151 L HN 0.307 nan 8.230 nan 0.000 0.922 152 R N 0.595 121.114 120.500 0.031 0.000 2.491 152 R HA 0.494 4.835 4.340 0.003 0.000 0.283 152 R C -0.458 175.875 176.300 0.055 0.000 1.072 152 R CA -0.083 56.047 56.100 0.051 0.000 1.048 152 R CB 0.909 31.231 30.300 0.036 0.000 0.983 152 R HN 0.016 nan 8.270 nan 0.000 0.450 153 V N 5.254 125.211 119.914 0.072 0.000 2.555 153 V HA 0.395 4.516 4.120 0.003 0.000 0.302 153 V C -0.148 175.982 176.094 0.061 0.000 1.038 153 V CA -0.696 61.643 62.300 0.065 0.000 0.887 153 V CB 1.966 33.834 31.823 0.075 0.000 0.991 153 V HN 0.649 nan 8.190 nan 0.000 0.434 154 V N 0.350 120.295 119.914 0.051 0.000 2.960 154 V HA 0.624 4.746 4.120 0.003 0.000 0.315 154 V C -0.242 175.872 176.094 0.034 0.000 1.087 154 V CA -0.883 61.445 62.300 0.046 0.000 0.982 154 V CB 2.029 33.884 31.823 0.053 0.000 1.039 154 V HN 0.747 nan 8.190 nan 0.000 0.437 155 D N 1.688 122.105 120.400 0.028 0.000 2.367 155 D HA 0.240 4.882 4.640 0.003 0.000 0.255 155 D C 1.159 177.470 176.300 0.018 0.000 1.300 155 D CA 0.344 54.356 54.000 0.020 0.000 0.959 155 D CB 0.704 41.514 40.800 0.018 0.000 1.064 155 D HN 0.606 nan 8.370 nan 0.000 0.509 156 I N 2.891 123.470 120.570 0.014 0.000 2.179 156 I HA -0.309 3.862 4.170 0.003 0.000 0.242 156 I C 2.453 178.577 176.117 0.012 0.000 1.088 156 I CA 1.106 62.412 61.300 0.010 0.000 1.357 156 I CB -0.124 37.879 38.000 0.005 0.000 1.051 156 I HN 0.405 nan 8.210 nan 0.000 0.409 157 A N 0.739 123.564 122.820 0.010 0.000 1.883 157 A HA -0.303 4.019 4.320 0.003 0.000 0.217 157 A C 2.380 179.986 177.584 0.037 0.000 1.186 157 A CA 2.276 54.321 52.037 0.014 0.000 0.624 157 A CB -0.612 18.385 19.000 -0.005 0.000 0.822 157 A HN 0.394 nan 8.150 nan 0.000 0.444 158 K N -0.352 120.067 120.400 0.031 0.000 2.057 158 K HA -0.059 4.262 4.320 0.003 0.000 0.206 158 K C 1.795 178.436 176.600 0.069 0.000 1.050 158 K CA 1.550 57.871 56.287 0.055 0.000 0.935 158 K CB -0.319 32.201 32.500 0.033 0.000 0.715 158 K HN 0.515 nan 8.250 nan 0.000 0.439 159 I N 0.609 121.201 120.570 0.037 0.000 2.252 159 I HA -0.331 3.841 4.170 0.003 0.000 0.245 159 I C 2.347 178.468 176.117 0.007 0.000 1.102 159 I CA 0.827 62.137 61.300 0.017 0.000 1.385 159 I CB -0.319 37.686 38.000 0.008 0.000 1.064 159 I HN 0.312 nan 8.210 nan 0.000 0.414 160 C N -0.142 119.167 119.300 0.016 0.000 2.435 160 C HA -0.182 4.279 4.460 0.003 0.000 0.279 160 C C 2.827 177.826 174.990 0.015 0.000 1.321 160 C CA 1.097 60.114 59.018 -0.001 0.000 1.752 160 C CB -1.351 26.391 27.740 0.003 0.000 1.959 160 C HN 0.555 nan 8.230 nan 0.000 0.500 161 H N 0.632 119.683 119.070 -0.031 0.000 2.333 161 H HA -0.006 4.551 4.556 0.002 0.000 0.302 161 H C 1.986 177.296 175.328 -0.031 0.000 1.075 161 H CA 1.517 57.548 56.048 -0.028 0.000 1.348 161 H CB -0.363 29.386 29.762 -0.021 0.000 1.393 161 H HN 0.347 nan 8.280 nan 0.000 0.509 162 L N -0.218 120.950 121.223 -0.092 0.000 2.131 162 L HA -0.130 4.212 4.340 0.003 0.000 0.210 162 L C 2.763 179.545 176.870 -0.147 0.000 1.092 162 L CA 0.913 55.671 54.840 -0.138 0.000 0.759 162 L CB -0.633 41.405 42.059 -0.035 0.000 0.903 162 L HN 0.445 nan 8.230 nan 0.000 0.435 163 A N 0.207 122.959 122.820 -0.114 0.000 1.873 163 A HA -0.232 4.090 4.320 0.003 0.000 0.215 163 A C 2.424 179.927 177.584 -0.135 0.000 1.186 163 A CA 1.604 53.572 52.037 -0.114 0.000 0.616 163 A CB -0.537 18.402 19.000 -0.102 0.000 0.823 163 A HN 0.317 nan 8.150 nan 0.000 0.442 164 R N -0.469 119.943 120.500 -0.148 0.000 2.127 164 R HA -0.157 4.185 4.340 0.003 0.000 0.238 164 R C 1.827 178.027 176.300 -0.167 0.000 1.134 164 R CA 1.546 57.561 56.100 -0.143 0.000 0.975 164 R CB -0.161 30.067 30.300 -0.120 0.000 0.865 164 R HN 0.438 nan 8.270 nan 0.000 0.447 165 E N 0.041 120.094 120.200 -0.244 0.000 2.118 165 E HA -0.144 4.208 4.350 0.003 0.000 0.195 165 E C 1.703 178.226 176.600 -0.129 0.000 0.992 165 E CA 1.658 57.929 56.400 -0.215 0.000 0.804 165 E CB -0.071 29.469 29.700 -0.267 0.000 0.741 165 E HN 0.421 nan 8.360 nan 0.000 0.458 166 V N -2.989 116.855 119.914 -0.117 0.000 3.514 166 V HA 0.466 4.588 4.120 0.003 0.000 0.301 166 V C 1.144 177.189 176.094 -0.082 0.000 1.346 166 V CA 0.547 62.795 62.300 -0.087 0.000 1.156 166 V CB -0.227 31.548 31.823 -0.080 0.000 1.029 166 V HN 0.222 nan 8.190 nan 0.000 0.428 167 G N -0.000 108.747 108.800 -0.088 0.000 2.153 167 G HA2 -0.115 3.847 3.960 0.003 0.000 0.252 167 G HA3 -0.115 3.847 3.960 0.003 0.000 0.252 167 G C 0.349 175.196 174.900 -0.089 0.000 0.994 167 G CA 0.351 45.405 45.100 -0.077 0.000 0.698 167 G HN 1.727 nan 8.290 nan 0.000 0.521 168 A N -0.500 122.253 122.820 -0.110 0.000 2.327 168 A HA 0.759 5.081 4.320 0.003 0.000 0.283 168 A C 0.598 178.075 177.584 -0.179 0.000 1.127 168 A CA -0.075 51.879 52.037 -0.139 0.000 0.810 168 A CB 1.307 20.224 19.000 -0.139 0.000 1.066 168 A HN 1.079 nan 8.150 nan 0.000 0.492 169 V N 2.516 122.272 119.914 -0.264 0.000 2.614 169 V HA 0.360 4.482 4.120 0.003 0.000 0.291 169 V C 0.770 176.669 176.094 -0.325 0.000 1.049 169 V CA 0.305 62.385 62.300 -0.368 0.000 1.038 169 V CB 1.248 32.611 31.823 -0.767 0.000 0.980 169 V HN 1.030 nan 8.190 nan 0.000 0.481 170 S N 4.365 119.917 115.700 -0.246 0.000 2.475 170 S HA 0.746 5.217 4.470 0.003 0.000 0.298 170 S C -0.766 173.733 174.600 -0.169 0.000 1.119 170 S CA -0.728 57.363 58.200 -0.181 0.000 1.085 170 S CB 1.770 64.902 63.200 -0.113 0.000 1.028 170 S HN 0.707 nan 8.310 nan 0.000 0.489 171 V N 3.548 123.378 119.914 -0.140 0.000 2.577 171 V HA 0.653 4.775 4.120 0.003 0.000 0.303 171 V C -1.223 174.837 176.094 -0.056 0.000 1.042 171 V CA -0.592 61.650 62.300 -0.096 0.000 0.872 171 V CB 1.769 33.536 31.823 -0.093 0.000 0.998 171 V HN 0.912 nan 8.190 nan 0.000 0.423 172 V N 5.739 125.624 119.914 -0.048 0.000 2.384 172 V HA 0.434 4.556 4.120 0.003 0.000 0.287 172 V C -0.212 175.838 176.094 -0.073 0.000 1.020 172 V CA -0.587 61.686 62.300 -0.045 0.000 0.850 172 V CB 1.668 33.465 31.823 -0.043 0.000 0.987 172 V HN 0.921 nan 8.190 nan 0.000 0.436 173 D N 4.210 124.578 120.400 -0.053 0.000 2.393 173 D HA 0.040 4.681 4.640 0.003 0.000 0.232 173 D C 0.641 176.872 176.300 -0.115 0.000 1.192 173 D CA 0.309 54.259 54.000 -0.083 0.000 0.882 173 D CB 0.373 41.162 40.800 -0.018 0.000 1.038 173 D HN 0.645 nan 8.370 nan 0.000 0.499 174 N N 2.612 121.146 118.700 -0.276 0.000 2.295 174 N HA -0.022 4.720 4.740 0.003 0.000 0.221 174 N C 0.644 176.135 175.510 -0.032 0.000 1.129 174 N CA -0.136 52.789 53.050 -0.208 0.000 0.836 174 N CB 0.476 38.785 38.487 -0.295 0.000 1.040 174 N HN 0.270 nan 8.380 nan 0.000 0.494 175 T N 0.392 114.978 114.554 0.053 0.000 2.665 175 T HA -0.140 4.212 4.350 0.003 0.000 0.268 175 T C 1.283 176.254 174.700 0.452 0.000 1.035 175 T CA 1.125 63.407 62.100 0.303 0.000 1.151 175 T CB -0.297 68.706 68.868 0.225 0.000 0.862 175 T HN 0.240 nan 8.240 nan 0.000 0.438 176 F N 0.779 120.825 119.950 0.159 0.000 2.202 176 F HA 0.043 4.572 4.527 0.003 0.000 0.301 176 F C 1.991 177.860 175.800 0.115 0.000 1.082 176 F CA 0.744 58.870 58.000 0.210 0.000 1.313 176 F CB -0.359 38.724 39.000 0.138 0.000 1.024 176 F HN 0.134 nan 8.300 nan 0.000 0.495 177 L N -1.550 119.780 121.223 0.179 0.000 2.575 177 L HA 0.159 4.500 4.340 0.003 0.000 0.228 177 L C 0.810 177.630 176.870 -0.085 0.000 1.075 177 L CA 0.517 55.347 54.840 -0.017 0.000 0.867 177 L CB -0.240 41.842 42.059 0.038 0.000 1.097 177 L HN 0.179 nan 8.230 nan 0.000 0.485 178 S N -0.961 114.790 115.700 0.084 0.000 3.663 178 S HA -0.109 4.363 4.470 0.003 0.000 0.779 178 S C -2.209 172.453 174.600 0.103 0.000 1.254 178 S CA -0.176 58.093 58.200 0.115 0.000 1.164 178 S CB -1.652 61.517 63.200 -0.051 0.000 0.532 178 S HN 0.028 nan 8.310 nan 0.000 0.505 179 P HA 0.123 nan 4.420 nan 0.000 0.225 179 P C 1.515 178.817 177.300 0.002 0.000 1.148 179 P CA 1.814 64.944 63.100 0.051 0.000 0.779 179 P CB -0.387 31.312 31.700 -0.002 0.000 0.780 180 A N -1.004 121.799 122.820 -0.028 0.000 2.066 180 A HA -0.013 4.308 4.320 0.003 0.000 0.218 180 A C 1.794 179.349 177.584 -0.048 0.000 1.157 180 A CA 1.109 53.121 52.037 -0.041 0.000 0.670 180 A CB -0.979 17.987 19.000 -0.056 0.000 0.804 180 A HN 0.197 nan 8.150 nan 0.000 0.453 181 L N -2.120 119.073 121.223 -0.051 0.000 2.966 181 L HA 0.320 4.662 4.340 0.003 0.000 0.262 181 L C 0.304 177.147 176.870 -0.043 0.000 1.165 181 L CA 0.006 54.810 54.840 -0.060 0.000 0.978 181 L CB 0.497 42.508 42.059 -0.080 0.000 1.337 181 L HN 0.473 nan 8.230 nan 0.000 0.563 182 Q N 0.702 120.495 119.800 -0.012 0.000 2.468 182 Q HA 0.283 4.625 4.340 0.003 0.000 0.263 182 Q C -1.611 174.404 176.000 0.025 0.000 0.979 182 Q CA -0.389 55.413 55.803 -0.000 0.000 0.932 182 Q CB 1.835 30.580 28.738 0.012 0.000 1.462 182 Q HN 0.166 nan 8.270 nan 0.000 0.403 183 N N 5.231 123.940 118.700 0.014 0.000 2.804 183 N HA 0.255 4.997 4.740 0.003 0.000 0.251 183 N C -2.316 173.204 175.510 0.017 0.000 1.250 183 N CA -1.375 51.690 53.050 0.026 0.000 0.820 183 N CB 1.554 40.050 38.487 0.016 0.000 1.156 183 N HN 0.346 nan 8.380 nan 0.000 0.512 184 P HA -0.187 nan 4.420 nan 0.000 0.217 184 P C 1.052 178.355 177.300 0.005 0.000 1.148 184 P CA 1.000 64.103 63.100 0.005 0.000 0.828 184 P CB 0.404 32.100 31.700 -0.008 0.000 0.783 185 L N -1.155 120.077 121.223 0.014 0.000 2.083 185 L HA -0.133 4.209 4.340 0.003 0.000 0.209 185 L C 2.355 179.229 176.870 0.008 0.000 1.083 185 L CA 1.519 56.366 54.840 0.012 0.000 0.752 185 L CB -1.182 40.890 42.059 0.021 0.000 0.899 185 L HN -0.032 nan 8.230 nan 0.000 0.433 186 A N -0.311 122.513 122.820 0.008 0.000 2.172 186 A HA -0.029 4.292 4.320 0.003 0.000 0.216 186 A C 2.000 179.583 177.584 -0.002 0.000 1.154 186 A CA 0.929 52.968 52.037 0.002 0.000 0.701 186 A CB -0.402 18.598 19.000 -0.000 0.000 0.789 186 A HN 0.431 nan 8.150 nan 0.000 0.465 187 L N -1.926 119.297 121.223 -0.001 0.000 2.607 187 L HA 0.295 4.636 4.340 0.003 0.000 0.228 187 L C 1.551 178.422 176.870 0.003 0.000 1.123 187 L CA 0.560 55.398 54.840 -0.002 0.000 0.890 187 L CB 0.211 42.268 42.059 -0.003 0.000 1.103 187 L HN 0.516 nan 8.230 nan 0.000 0.468 188 G N -0.176 108.627 108.800 0.004 0.000 2.201 188 G HA2 -0.201 3.760 3.960 0.003 0.000 0.212 188 G HA3 -0.201 3.760 3.960 0.003 0.000 0.212 188 G C 0.396 175.296 174.900 0.000 0.000 0.994 188 G CA -0.162 44.944 45.100 0.010 0.000 0.644 188 G HN 0.402 nan 8.290 nan 0.000 0.508 189 A N 0.342 123.157 122.820 -0.008 0.000 2.407 189 A HA 0.561 4.882 4.320 0.003 0.000 0.248 189 A C 1.168 178.736 177.584 -0.027 0.000 1.082 189 A CA 0.818 52.840 52.037 -0.025 0.000 0.785 189 A CB 0.349 19.334 19.000 -0.026 0.000 1.020 189 A HN 0.143 nan 8.150 nan 0.000 0.489 190 D N 0.184 120.552 120.400 -0.052 0.000 2.162 190 D HA 0.111 4.752 4.640 0.003 0.000 0.203 190 D C 0.256 176.538 176.300 -0.029 0.000 0.967 190 D CA 1.333 55.303 54.000 -0.050 0.000 0.840 190 D CB 0.046 40.783 40.800 -0.105 0.000 0.972 190 D HN 0.480 nan 8.370 nan 0.000 0.482 191 L N -0.108 121.089 121.223 -0.044 0.000 2.393 191 L HA 0.534 4.876 4.340 0.003 0.000 0.260 191 L C -0.879 175.983 176.870 -0.013 0.000 1.002 191 L CA -0.953 53.880 54.840 -0.011 0.000 0.818 191 L CB 3.354 45.405 42.059 -0.014 0.000 1.369 191 L HN -0.330 nan 8.230 nan 0.000 0.412 192 V N 3.366 123.287 119.914 0.012 0.000 2.686 192 V HA 0.694 4.815 4.120 0.003 0.000 0.306 192 V C -1.411 174.681 176.094 -0.003 0.000 1.065 192 V CA -0.421 61.867 62.300 -0.020 0.000 0.894 192 V CB 2.103 33.926 31.823 0.001 0.000 1.004 192 V HN 0.611 nan 8.190 nan 0.000 0.424 193 L N 4.444 125.615 121.223 -0.086 0.000 2.333 193 L HA 0.837 5.179 4.340 0.003 0.000 0.263 193 L C -0.605 176.152 176.870 -0.188 0.000 1.014 193 L CA -0.248 54.582 54.840 -0.016 0.000 0.820 193 L CB 2.189 44.273 42.059 0.041 0.000 1.352 193 L HN 0.713 nan 8.230 nan 0.000 0.421 194 H N -0.452 118.654 119.070 0.059 0.000 2.961 194 H HA 0.431 4.989 4.556 0.003 0.000 0.371 194 H C -1.189 174.167 175.328 0.046 0.000 1.190 194 H CA -0.756 55.327 56.048 0.058 0.000 1.138 194 H CB 2.319 32.121 29.762 0.067 0.000 1.816 194 H HN 0.784 nan 8.280 nan 0.000 0.551 195 S N 0.985 116.784 115.700 0.166 0.000 2.404 195 S HA 0.110 4.581 4.470 0.003 0.000 0.309 195 S C 0.949 175.616 174.600 0.112 0.000 1.076 195 S CA -0.735 57.516 58.200 0.085 0.000 1.095 195 S CB -0.349 62.850 63.200 -0.002 0.000 0.972 195 S HN 0.626 nan 8.310 nan 0.000 0.484 196 C N 4.163 123.520 119.300 0.095 0.000 2.472 196 C HA 0.066 4.528 4.460 0.003 0.000 0.278 196 C C 1.652 176.671 174.990 0.047 0.000 1.447 196 C CA -0.005 59.052 59.018 0.065 0.000 1.773 196 C CB -1.948 25.818 27.740 0.045 0.000 1.793 196 C HN 0.861 nan 8.230 nan 0.000 0.544 200 L N 1.145 122.451 121.223 0.139 0.000 2.012 200 L HA -0.252 4.090 4.340 0.003 0.000 0.210 200 L C 2.221 179.121 176.870 0.051 0.000 1.073 200 L CA 2.312 57.179 54.840 0.045 0.000 0.748 200 L CB -0.400 41.643 42.059 -0.027 0.000 0.891 200 L HN 0.417 nan 8.230 nan 0.000 0.431 201 N N -0.264 118.470 118.700 0.057 0.000 2.173 201 N HA -0.145 4.597 4.740 0.003 0.000 0.184 201 N C 1.556 177.177 175.510 0.184 0.000 1.025 201 N CA 1.232 54.330 53.050 0.080 0.000 0.852 201 N CB 0.215 38.736 38.487 0.057 0.000 0.998 201 N HN 0.375 nan 8.380 nan 0.000 0.427 202 G N 0.131 108.982 108.800 0.085 0.000 2.189 202 G HA2 -0.275 3.687 3.960 0.003 0.000 0.267 202 G HA3 -0.275 3.687 3.960 0.003 0.000 0.267 202 G C 0.168 174.931 174.900 -0.228 0.000 0.975 202 G CA 1.143 46.221 45.100 -0.037 0.000 0.644 202 G HN 0.654 nan 8.290 nan 0.000 0.537 203 H N -0.359 118.698 119.070 -0.022 0.000 2.662 203 H HA 0.466 5.024 4.556 0.003 0.000 0.268 203 H C 1.493 176.814 175.328 -0.012 0.000 1.152 203 H CA 0.256 56.294 56.048 -0.017 0.000 1.072 203 H CB 0.502 30.256 29.762 -0.013 0.000 1.660 203 H HN 0.383 nan 8.280 nan 0.000 0.584 204 S N 1.425 117.156 115.700 0.051 0.000 3.549 204 S HA -0.206 4.266 4.470 0.003 0.000 0.366 204 S C 0.178 174.813 174.600 0.058 0.000 1.012 204 S CA 1.222 59.441 58.200 0.032 0.000 1.141 204 S CB -1.164 62.039 63.200 0.006 0.000 0.910 204 S HN 0.849 nan 8.310 nan 0.000 0.471 205 D N -1.851 118.596 120.400 0.078 0.000 2.651 205 D HA 0.403 5.044 4.640 0.003 0.000 0.280 205 D C -0.250 176.106 176.300 0.093 0.000 1.496 205 D CA -0.187 53.865 54.000 0.086 0.000 0.792 205 D CB -0.031 40.827 40.800 0.097 0.000 1.144 205 D HN 0.298 nan 8.370 nan 0.000 0.470 206 V N 0.260 120.218 119.914 0.073 0.000 2.808 206 V HA 0.495 4.616 4.120 0.003 0.000 0.308 206 V C -0.835 175.296 176.094 0.061 0.000 1.099 206 V CA -0.880 61.462 62.300 0.070 0.000 0.920 206 V CB 2.644 34.489 31.823 0.038 0.000 1.014 206 V HN 0.009 nan 8.190 nan 0.000 0.425 207 V N 3.556 123.511 119.914 0.069 0.000 2.407 207 V HA 0.969 5.090 4.120 0.003 0.000 0.291 207 V C 0.092 176.225 176.094 0.065 0.000 1.018 207 V CA -0.011 62.326 62.300 0.062 0.000 0.842 207 V CB 1.297 33.158 31.823 0.063 0.000 0.996 207 V HN 1.160 nan 8.190 nan 0.000 0.426 208 A N 3.670 126.526 122.820 0.060 0.000 2.601 208 A HA 0.972 5.294 4.320 0.003 0.000 0.291 208 A C -0.394 177.233 177.584 0.071 0.000 1.075 208 A CA -0.046 52.030 52.037 0.065 0.000 0.671 208 A CB 1.781 20.815 19.000 0.057 0.000 1.277 208 A HN 1.203 nan 8.150 nan 0.000 0.417 209 G N -1.248 107.601 108.800 0.082 0.000 2.658 209 G HA2 0.800 4.762 3.960 0.003 0.000 0.292 209 G HA3 0.800 4.762 3.960 0.003 0.000 0.292 209 G C -1.566 173.397 174.900 0.105 0.000 1.320 209 G CA -0.293 44.865 45.100 0.098 0.000 0.933 209 G HN 1.919 nan 8.290 nan 0.000 0.476 210 V N -0.549 119.443 119.914 0.130 0.000 3.048 210 V HA 0.698 4.819 4.120 0.003 0.000 0.303 210 V C -1.408 174.775 176.094 0.149 0.000 1.214 210 V CA -0.544 61.834 62.300 0.130 0.000 0.984 210 V CB 2.248 34.141 31.823 0.116 0.000 1.054 210 V HN 0.739 nan 8.190 nan 0.000 0.430 211 V N 6.937 126.930 119.914 0.132 0.000 2.483 211 V HA 0.602 4.723 4.120 0.003 0.000 0.297 211 V C -0.433 175.733 176.094 0.121 0.000 1.027 211 V CA -0.387 61.989 62.300 0.128 0.000 0.855 211 V CB 1.619 33.519 31.823 0.128 0.000 0.995 211 V HN 0.709 nan 8.190 nan 0.000 0.424 212 I N 3.729 124.369 120.570 0.118 0.000 2.474 212 I HA 0.842 5.014 4.170 0.003 0.000 0.294 212 I C 0.215 176.382 176.117 0.084 0.000 1.005 212 I CA -0.435 60.925 61.300 0.101 0.000 1.113 212 I CB 2.025 40.092 38.000 0.111 0.000 1.289 212 I HN 0.703 nan 8.210 nan 0.000 0.436 213 A N 5.231 128.097 122.820 0.077 0.000 2.401 213 A HA 0.464 4.785 4.320 0.003 0.000 0.310 213 A C 0.622 178.238 177.584 0.053 0.000 1.075 213 A CA -0.706 51.372 52.037 0.069 0.000 0.746 213 A CB 1.543 20.598 19.000 0.091 0.000 1.277 213 A HN 0.868 nan 8.150 nan 0.000 0.425 214 K N 0.624 121.049 120.400 0.041 0.000 2.167 214 K HA -0.065 4.256 4.320 0.003 0.000 0.203 214 K C -0.308 176.312 176.600 0.033 0.000 1.052 214 K CA 1.201 57.507 56.287 0.032 0.000 0.956 214 K CB 0.089 32.601 32.500 0.021 0.000 0.735 214 K HN 0.601 nan 8.250 nan 0.000 0.451 215 D N 1.709 122.134 120.400 0.041 0.000 2.313 215 D HA 0.122 4.763 4.640 0.003 0.000 0.239 215 D C -1.717 174.613 176.300 0.050 0.000 1.142 215 D CA -2.730 51.295 54.000 0.042 0.000 0.847 215 D CB 1.817 42.645 40.800 0.047 0.000 1.082 215 D HN -0.009 nan 8.370 nan 0.000 0.480 216 P HA -0.110 nan 4.420 nan 0.000 0.219 216 P C 0.492 177.819 177.300 0.045 0.000 1.146 216 P CA 0.759 63.883 63.100 0.040 0.000 0.808 216 P CB 0.564 32.280 31.700 0.027 0.000 0.779 217 D N -0.493 119.932 120.400 0.042 0.000 2.183 217 D HA -0.069 4.573 4.640 0.003 0.000 0.203 217 D C 2.045 178.383 176.300 0.063 0.000 0.969 217 D CA 0.719 54.745 54.000 0.042 0.000 0.842 217 D CB -0.550 40.268 40.800 0.030 0.000 0.957 217 D HN 0.038 nan 8.370 nan 0.000 0.484 218 V N 0.531 120.496 119.914 0.084 0.000 2.453 218 V HA -0.159 3.963 4.120 0.003 0.000 0.247 218 V C 2.605 178.773 176.094 0.124 0.000 1.048 218 V CA 0.739 63.114 62.300 0.125 0.000 1.049 218 V CB -0.261 31.662 31.823 0.166 0.000 0.672 218 V HN 0.046 nan 8.190 nan 0.000 0.457 219 V N 1.194 121.169 119.914 0.102 0.000 2.255 219 V HA -0.298 3.824 4.120 0.003 0.000 0.247 219 V C 2.895 179.055 176.094 0.110 0.000 1.051 219 V CA 2.760 65.120 62.300 0.101 0.000 1.018 219 V CB -1.273 30.596 31.823 0.076 0.000 0.641 219 V HN 0.833 nan 8.190 nan 0.000 0.445 220 T N -1.174 113.437 114.554 0.094 0.000 2.759 220 T HA -0.288 4.063 4.350 0.003 0.000 0.269 220 T C 1.732 176.528 174.700 0.161 0.000 1.042 220 T CA 1.895 64.058 62.100 0.106 0.000 1.140 220 T CB -0.372 68.538 68.868 0.069 0.000 0.864 220 T HN 0.493 nan 8.240 nan 0.000 0.455 221 E N 1.293 121.581 120.200 0.146 0.000 2.051 221 E HA -0.015 4.337 4.350 0.003 0.000 0.192 221 E C 2.119 178.925 176.600 0.343 0.000 0.991 221 E CA 1.011 57.535 56.400 0.206 0.000 0.799 221 E CB -0.684 29.077 29.700 0.101 0.000 0.748 221 E HN 0.603 nan 8.360 nan 0.000 0.449 222 L N -0.011 121.350 121.223 0.230 0.000 2.046 222 L HA -0.163 4.178 4.340 0.003 0.000 0.208 222 L C 2.536 179.556 176.870 0.250 0.000 1.077 222 L CA 1.244 56.222 54.840 0.230 0.000 0.747 222 L CB -0.552 41.608 42.059 0.170 0.000 0.896 222 L HN 0.251 nan 8.230 nan 0.000 0.432 223 A N -0.951 121.992 122.820 0.205 0.000 1.930 223 A HA -0.267 4.055 4.320 0.003 0.000 0.217 223 A C 1.998 179.672 177.584 0.150 0.000 1.175 223 A CA 1.384 53.513 52.037 0.153 0.000 0.627 223 A CB -0.999 18.072 19.000 0.118 0.000 0.815 223 A HN 0.606 nan 8.150 nan 0.000 0.443 224 W N -0.675 120.642 121.300 0.027 0.000 2.354 224 W HA -0.200 4.461 4.660 0.002 0.000 0.315 224 W C 1.912 178.350 176.519 -0.134 0.000 1.206 224 W CA 1.937 59.234 57.345 -0.081 0.000 1.290 224 W CB -0.424 28.946 29.460 -0.151 0.000 1.152 224 W HN 0.440 nan 8.180 nan 0.000 0.489 225 W N 0.035 121.521 121.300 0.310 0.000 2.402 225 W HA -0.082 4.580 4.660 0.004 0.000 0.286 225 W C 2.566 179.069 176.519 -0.027 0.000 1.221 225 W CA 2.133 59.568 57.345 0.150 0.000 1.257 225 W CB -1.016 28.548 29.460 0.172 0.000 1.120 225 W HN -0.027 nan 8.180 nan 0.000 0.551 226 A N 0.249 123.185 122.820 0.193 0.000 1.933 226 A HA -0.275 4.047 4.320 0.003 0.000 0.218 226 A C 1.781 179.375 177.584 0.017 0.000 1.175 226 A CA 2.150 54.257 52.037 0.116 0.000 0.628 226 A CB -1.001 18.066 19.000 0.112 0.000 0.814 226 A HN 0.401 nan 8.150 nan 0.000 0.444 227 N N 0.247 118.892 118.700 -0.093 0.000 2.171 227 N HA -0.158 4.583 4.740 0.003 0.000 0.184 227 N C 1.673 177.031 175.510 -0.252 0.000 1.021 227 N CA 1.770 54.725 53.050 -0.159 0.000 0.854 227 N CB -0.545 37.801 38.487 -0.234 0.000 0.994 227 N HN 0.622 nan 8.380 nan 0.000 0.426 228 N N 0.161 118.574 118.700 -0.478 0.000 2.069 228 N HA -0.155 4.587 4.740 0.003 0.000 0.191 228 N C 1.592 176.997 175.510 -0.174 0.000 1.031 228 N CA 1.715 54.445 53.050 -0.533 0.000 0.852 228 N CB -0.125 37.764 38.487 -0.997 0.000 1.018 228 N HN 0.541 nan 8.380 nan 0.000 0.423 229 I N -3.651 116.913 120.570 -0.011 0.000 3.793 229 I HA 0.364 4.536 4.170 0.003 0.000 0.315 229 I C 0.859 177.025 176.117 0.082 0.000 1.275 229 I CA 0.345 61.700 61.300 0.092 0.000 1.214 229 I CB 0.146 38.264 38.000 0.197 0.000 1.018 229 I HN 0.085 nan 8.210 nan 0.000 0.439 230 G N 2.496 111.322 108.800 0.043 0.000 2.225 230 G HA2 -0.237 3.725 3.960 0.003 0.000 0.264 230 G HA3 -0.237 3.725 3.960 0.003 0.000 0.264 230 G C 0.510 175.458 174.900 0.080 0.000 1.060 230 G CA 0.357 45.491 45.100 0.056 0.000 0.833 230 G HN 0.851 nan 8.290 nan 0.000 0.498 231 V N -1.899 118.073 119.914 0.095 0.000 3.444 231 V HA 0.449 4.571 4.120 0.003 0.000 0.308 231 V C 1.279 177.430 176.094 0.095 0.000 1.371 231 V CA 0.624 62.989 62.300 0.109 0.000 1.141 231 V CB -0.645 31.266 31.823 0.147 0.000 1.037 231 V HN 0.927 nan 8.190 nan 0.000 0.433 232 T N -0.350 114.251 114.554 0.078 0.000 2.926 232 T HA 0.510 4.862 4.350 0.003 0.000 0.307 232 T C 0.701 175.443 174.700 0.071 0.000 1.059 232 T CA 0.372 62.516 62.100 0.073 0.000 1.122 232 T CB 1.097 70.001 68.868 0.060 0.000 0.972 232 T HN 0.696 nan 8.240 nan 0.000 0.545 233 G N 0.529 109.372 108.800 0.073 0.000 2.476 233 G HA2 0.531 4.493 3.960 0.003 0.000 0.269 233 G HA3 0.531 4.493 3.960 0.003 0.000 0.269 233 G C 0.501 175.444 174.900 0.071 0.000 1.195 233 G CA -0.615 44.529 45.100 0.073 0.000 0.843 233 G HN 1.023 nan 8.290 nan 0.000 0.545 234 G N -0.845 108.003 108.800 0.080 0.000 2.569 234 G HA2 0.482 4.444 3.960 0.003 0.000 0.249 234 G HA3 0.482 4.444 3.960 0.003 0.000 0.249 234 G C 1.175 176.138 174.900 0.106 0.000 1.216 234 G CA 0.464 45.618 45.100 0.091 0.000 0.845 234 G HN 0.983 nan 8.290 nan 0.000 0.568 235 A N 1.176 124.065 122.820 0.116 0.000 1.898 235 A HA 0.015 4.337 4.320 0.003 0.000 0.216 235 A C 2.016 179.700 177.584 0.166 0.000 1.181 235 A CA 1.605 53.721 52.037 0.131 0.000 0.620 235 A CB -0.503 18.572 19.000 0.125 0.000 0.819 235 A HN 0.739 nan 8.150 nan 0.000 0.442 236 F N 1.135 121.120 119.950 0.058 0.000 2.146 236 F HA -0.151 4.377 4.527 0.003 0.000 0.298 236 F C 1.911 177.779 175.800 0.113 0.000 1.096 236 F CA 1.976 60.021 58.000 0.074 0.000 1.275 236 F CB -0.139 38.879 39.000 0.031 0.000 1.008 236 F HN 0.252 nan 8.300 nan 0.000 0.480 237 D N -0.461 120.021 120.400 0.136 0.000 2.144 237 D HA -0.154 4.488 4.640 0.003 0.000 0.199 237 D C 2.412 178.693 176.300 -0.033 0.000 0.984 237 D CA 1.495 55.517 54.000 0.037 0.000 0.834 237 D CB -0.112 40.751 40.800 0.104 0.000 0.955 237 D HN 0.275 nan 8.370 nan 0.000 0.465 238 S N 0.047 115.757 115.700 0.017 0.000 2.370 238 S HA -0.205 4.267 4.470 0.003 0.000 0.226 238 S C 1.815 176.391 174.600 -0.039 0.000 1.033 238 S CA 0.829 59.035 58.200 0.010 0.000 1.011 238 S CB -0.399 62.835 63.200 0.058 0.000 0.852 238 S HN 0.372 nan 8.310 nan 0.000 0.457 239 Y N 1.922 122.123 120.300 -0.164 0.000 2.114 239 Y HA -0.056 4.496 4.550 0.003 0.000 0.284 239 Y C 1.979 177.725 175.900 -0.258 0.000 1.143 239 Y CA 1.364 59.339 58.100 -0.208 0.000 1.135 239 Y CB -0.423 37.873 38.460 -0.273 0.000 0.980 239 Y HN 0.132 nan 8.280 nan 0.000 0.499 240 L N -0.522 120.484 121.223 -0.362 0.000 2.141 240 L HA -0.189 4.152 4.340 0.003 0.000 0.209 240 L C 2.374 179.076 176.870 -0.281 0.000 1.094 240 L CA 1.065 55.684 54.840 -0.369 0.000 0.763 240 L CB -0.598 41.267 42.059 -0.324 0.000 0.908 240 L HN 0.374 nan 8.230 nan 0.000 0.437 241 L N -0.153 120.953 121.223 -0.195 0.000 2.056 241 L HA -0.205 4.137 4.340 0.003 0.000 0.207 241 L C 2.277 179.056 176.870 -0.152 0.000 1.078 241 L CA 1.586 56.353 54.840 -0.120 0.000 0.749 241 L CB -0.540 41.480 42.059 -0.064 0.000 0.901 241 L HN 0.118 nan 8.230 nan 0.000 0.433 242 L N -0.230 120.866 121.223 -0.212 0.000 2.046 242 L HA -0.171 4.170 4.340 0.003 0.000 0.208 242 L C 2.738 179.451 176.870 -0.261 0.000 1.077 242 L CA 1.811 56.524 54.840 -0.212 0.000 0.747 242 L CB -0.725 41.195 42.059 -0.231 0.000 0.896 242 L HN 0.352 nan 8.230 nan 0.000 0.432 243 R N -0.770 119.488 120.500 -0.403 0.000 2.081 243 R HA -0.121 4.220 4.340 0.003 0.000 0.235 243 R C 2.149 178.303 176.300 -0.243 0.000 1.131 243 R CA 1.351 57.229 56.100 -0.370 0.000 0.960 243 R CB -0.718 29.296 30.300 -0.476 0.000 0.856 243 R HN 0.549 nan 8.270 nan 0.000 0.436 244 G N 0.911 109.584 108.800 -0.211 0.000 2.408 244 G HA2 -0.213 3.748 3.960 0.003 0.000 0.217 244 G HA3 -0.213 3.748 3.960 0.003 0.000 0.217 244 G C 1.479 176.390 174.900 0.017 0.000 1.150 244 G CA 0.317 45.379 45.100 -0.063 0.000 0.776 244 G HN 0.219 nan 8.290 nan 0.000 0.542 245 L N 0.059 121.259 121.223 -0.040 0.000 2.079 245 L HA -0.092 4.249 4.340 0.003 0.000 0.210 245 L C 3.116 179.971 176.870 -0.024 0.000 1.081 245 L CA 0.712 55.535 54.840 -0.029 0.000 0.752 245 L CB -0.281 41.745 42.059 -0.055 0.000 0.896 245 L HN 0.127 nan 8.230 nan 0.000 0.433 246 R N -0.148 120.324 120.500 -0.045 0.000 2.154 246 R HA -0.158 4.183 4.340 0.003 0.000 0.248 246 R C 1.844 178.141 176.300 -0.006 0.000 1.155 246 R CA 1.854 57.933 56.100 -0.035 0.000 0.979 246 R CB -1.499 28.769 30.300 -0.055 0.000 0.869 246 R HN 0.502 nan 8.270 nan 0.000 0.452 247 T N -2.195 112.373 114.554 0.022 0.000 3.176 247 T HA 0.162 4.514 4.350 0.003 0.000 0.263 247 T C 1.557 176.279 174.700 0.037 0.000 1.021 247 T CA -0.312 61.811 62.100 0.038 0.000 0.905 247 T CB 0.032 68.945 68.868 0.075 0.000 1.057 247 T HN -0.004 nan 8.240 nan 0.000 0.558 248 L N 1.905 123.143 121.223 0.026 0.000 1.990 248 L HA -0.077 4.264 4.340 0.003 0.000 0.213 248 L C 2.342 179.214 176.870 0.002 0.000 1.072 248 L CA 1.816 56.667 54.840 0.019 0.000 0.755 248 L CB -0.845 41.214 42.059 0.000 0.000 0.889 248 L HN 0.215 nan 8.230 nan 0.000 0.432 249 V N 0.827 120.738 119.914 -0.005 0.000 2.237 249 V HA -0.178 3.944 4.120 0.003 0.000 0.245 249 V C -0.140 175.950 176.094 -0.006 0.000 1.046 249 V CA 2.307 64.600 62.300 -0.012 0.000 1.007 249 V CB -2.318 29.498 31.823 -0.012 0.000 0.638 249 V HN 0.426 nan 8.190 nan 0.000 0.445 250 P HA -0.160 nan 4.420 nan 0.000 0.218 250 P C 1.585 178.889 177.300 0.007 0.000 1.149 250 P CA 1.445 64.547 63.100 0.005 0.000 0.817 250 P CB -0.128 31.577 31.700 0.008 0.000 0.785 251 R N -1.043 119.464 120.500 0.012 0.000 2.066 251 R HA -0.006 4.336 4.340 0.003 0.000 0.232 251 R C 2.471 178.783 176.300 0.019 0.000 1.131 251 R CA 1.351 57.460 56.100 0.016 0.000 0.955 251 R CB -0.559 29.754 30.300 0.023 0.000 0.851 251 R HN 0.136 nan 8.270 nan 0.000 0.432 252 M N 0.866 120.464 119.600 -0.003 0.000 2.117 252 M HA -0.126 4.356 4.480 0.003 0.000 0.262 252 M C 1.873 178.160 176.300 -0.022 0.000 1.065 252 M CA 1.608 56.880 55.300 -0.046 0.000 1.114 252 M CB -0.804 31.734 32.600 -0.103 0.000 1.361 252 M HN 0.153 nan 8.290 nan 0.000 0.408 253 E N -0.115 120.079 120.200 -0.010 0.000 2.072 253 E HA -0.182 4.169 4.350 0.003 0.000 0.191 253 E C 2.068 178.679 176.600 0.019 0.000 0.985 253 E CA 1.000 57.403 56.400 0.004 0.000 0.801 253 E CB -0.381 29.320 29.700 0.002 0.000 0.750 253 E HN 0.298 nan 8.360 nan 0.000 0.452 254 L N 1.171 122.405 121.223 0.018 0.000 2.072 254 L HA 0.030 4.371 4.340 0.003 0.000 0.205 254 L C 2.273 179.163 176.870 0.033 0.000 1.079 254 L CA 1.751 56.604 54.840 0.022 0.000 0.752 254 L CB -0.627 41.440 42.059 0.013 0.000 0.906 254 L HN 0.004 nan 8.230 nan 0.000 0.436 255 A N -0.825 122.020 122.820 0.042 0.000 1.902 255 A HA -0.289 4.033 4.320 0.003 0.000 0.217 255 A C 2.331 179.965 177.584 0.084 0.000 1.181 255 A CA 1.883 53.962 52.037 0.069 0.000 0.623 255 A CB -0.715 18.349 19.000 0.106 0.000 0.818 255 A HN 0.669 nan 8.150 nan 0.000 0.443 256 Q N -0.648 119.195 119.800 0.072 0.000 2.079 256 Q HA -0.198 4.144 4.340 0.003 0.000 0.200 256 Q C 2.290 178.348 176.000 0.097 0.000 0.974 256 Q CA 1.667 57.532 55.803 0.102 0.000 0.840 256 Q CB -0.143 28.644 28.738 0.082 0.000 0.898 256 Q HN 0.638 nan 8.270 nan 0.000 0.430 257 R N 0.077 120.618 120.500 0.069 0.000 2.081 257 R HA -0.138 4.204 4.340 0.003 0.000 0.235 257 R C 1.882 178.213 176.300 0.052 0.000 1.131 257 R CA 1.841 57.977 56.100 0.059 0.000 0.960 257 R CB -0.065 30.260 30.300 0.042 0.000 0.856 257 R HN 0.322 nan 8.270 nan 0.000 0.436 258 N N 0.325 119.056 118.700 0.051 0.000 2.120 258 N HA -0.125 4.616 4.740 0.003 0.000 0.188 258 N C 1.510 177.057 175.510 0.062 0.000 1.024 258 N CA 1.579 54.660 53.050 0.051 0.000 0.852 258 N CB -0.415 38.100 38.487 0.047 0.000 1.003 258 N HN 0.348 nan 8.380 nan 0.000 0.424 259 A N 1.054 123.917 122.820 0.072 0.000 1.933 259 A HA -0.147 4.175 4.320 0.003 0.000 0.218 259 A C 2.098 179.642 177.584 -0.065 0.000 1.175 259 A CA 1.145 53.210 52.037 0.046 0.000 0.628 259 A CB -0.346 18.716 19.000 0.104 0.000 0.814 259 A HN 0.198 nan 8.150 nan 0.000 0.444 260 Q N -0.529 119.251 119.800 -0.034 0.000 2.119 260 Q HA -0.094 4.247 4.340 0.003 0.000 0.201 260 Q C 2.430 178.421 176.000 -0.015 0.000 0.972 260 Q CA 1.561 57.333 55.803 -0.050 0.000 0.847 260 Q CB -0.689 28.075 28.738 0.044 0.000 0.903 260 Q HN 0.664 nan 8.270 nan 0.000 0.433 261 A N 0.812 123.645 122.820 0.022 0.000 1.898 261 A HA -0.119 4.202 4.320 0.003 0.000 0.216 261 A C 2.145 179.774 177.584 0.074 0.000 1.181 261 A CA 0.973 53.036 52.037 0.043 0.000 0.620 261 A CB -0.570 18.454 19.000 0.040 0.000 0.819 261 A HN 0.295 nan 8.150 nan 0.000 0.442 262 I N -0.660 119.957 120.570 0.080 0.000 2.353 262 I HA -0.172 3.999 4.170 0.003 0.000 0.248 262 I C 2.313 178.500 176.117 0.117 0.000 1.119 262 I CA 0.776 62.164 61.300 0.146 0.000 1.417 262 I CB -0.214 37.884 38.000 0.164 0.000 1.078 262 I HN 0.144 nan 8.210 nan 0.000 0.421 263 V N 1.107 121.022 119.914 0.002 0.000 2.295 263 V HA -0.324 3.798 4.120 0.003 0.000 0.246 263 V C 2.542 178.611 176.094 -0.041 0.000 1.049 263 V CA 2.017 64.281 62.300 -0.060 0.000 1.024 263 V CB -0.602 31.099 31.823 -0.203 0.000 0.648 263 V HN 0.399 nan 8.190 nan 0.000 0.447 264 K N -0.720 119.673 120.400 -0.012 0.000 2.032 264 K HA -0.266 4.056 4.320 0.003 0.000 0.209 264 K C 2.259 178.861 176.600 0.004 0.000 1.048 264 K CA 2.250 58.532 56.287 -0.007 0.000 0.927 264 K CB -0.434 32.077 32.500 0.019 0.000 0.712 264 K HN 0.593 nan 8.250 nan 0.000 0.441 265 Y N 0.981 121.250 120.300 -0.052 0.000 2.224 265 Y HA -0.145 4.407 4.550 0.003 0.000 0.289 265 Y C 1.554 177.388 175.900 -0.109 0.000 1.146 265 Y CA 1.398 59.463 58.100 -0.058 0.000 1.182 265 Y CB -0.051 38.399 38.460 -0.016 0.000 0.983 265 Y HN 0.012 nan 8.280 nan 0.000 0.524 266 L N 0.344 121.383 121.223 -0.306 0.000 2.275 266 L HA -0.191 4.151 4.340 0.003 0.000 0.215 266 L C 2.302 178.930 176.870 -0.405 0.000 1.119 266 L CA 1.072 55.627 54.840 -0.475 0.000 0.790 266 L CB -0.510 41.385 42.059 -0.273 0.000 0.919 266 L HN 0.344 nan 8.230 nan 0.000 0.443 267 Q N -0.653 118.985 119.800 -0.270 0.000 2.364 267 Q HA -0.152 4.190 4.340 0.003 0.000 0.207 267 Q C 1.937 177.789 176.000 -0.247 0.000 0.970 267 Q CA 1.751 57.424 55.803 -0.216 0.000 0.888 267 Q CB -0.053 28.598 28.738 -0.145 0.000 0.951 267 Q HN 0.585 nan 8.270 nan 0.000 0.469 268 T N -3.016 111.342 114.554 -0.327 0.000 3.069 268 T HA 0.090 4.442 4.350 0.003 0.000 0.252 268 T C 0.631 175.092 174.700 -0.397 0.000 1.053 268 T CA -0.317 61.601 62.100 -0.303 0.000 0.964 268 T CB 0.416 69.137 68.868 -0.244 0.000 1.005 268 T HN -0.116 nan 8.240 nan 0.000 0.532 269 Q N 2.109 121.574 119.800 -0.558 0.000 2.279 269 Q HA 0.300 4.641 4.340 0.003 0.000 0.256 269 Q C -1.830 173.898 176.000 -0.453 0.000 0.937 269 Q CA -2.300 53.108 55.803 -0.658 0.000 0.933 269 Q CB 1.820 29.878 28.738 -1.133 0.000 1.189 269 Q HN 0.200 nan 8.270 nan 0.000 0.417 270 P HA -0.084 nan 4.420 nan 0.000 0.217 270 P C 0.974 178.164 177.300 -0.183 0.000 1.150 270 P CA 0.978 63.950 63.100 -0.212 0.000 0.832 270 P CB 0.303 31.913 31.700 -0.150 0.000 0.787 271 L N -1.286 119.804 121.223 -0.222 0.000 2.610 271 L HA 0.012 4.353 4.340 0.003 0.000 0.232 271 L C 0.308 177.150 176.870 -0.046 0.000 1.149 271 L CA 0.163 54.955 54.840 -0.082 0.000 0.872 271 L CB -0.223 41.876 42.059 0.067 0.000 0.992 271 L HN -0.193 nan 8.230 nan 0.000 0.447 272 V N 0.829 120.637 119.914 -0.177 0.000 2.322 272 V HA 0.002 4.123 4.120 0.003 0.000 0.258 272 V C 1.291 177.355 176.094 -0.050 0.000 1.074 272 V CA 0.014 62.269 62.300 -0.077 0.000 0.909 272 V CB 1.033 32.701 31.823 -0.259 0.000 1.090 272 V HN 0.267 nan 8.190 nan 0.000 0.486 273 K N 3.670 124.080 120.400 0.016 0.000 2.097 273 K HA -0.050 4.272 4.320 0.003 0.000 0.205 273 K C 0.806 177.380 176.600 -0.043 0.000 1.050 273 K CA 1.168 57.447 56.287 -0.014 0.000 0.938 273 K CB 0.250 32.756 32.500 0.010 0.000 0.718 273 K HN 0.438 nan 8.250 nan 0.000 0.442 274 K N 0.015 120.394 120.400 -0.036 0.000 2.542 274 K HA 0.345 4.667 4.320 0.003 0.000 0.259 274 K C -2.214 174.261 176.600 -0.209 0.000 0.932 274 K CA -0.736 55.448 56.287 -0.173 0.000 0.820 274 K CB 1.581 33.972 32.500 -0.181 0.000 1.345 274 K HN 0.020 nan 8.250 nan 0.000 0.432 275 L N 3.848 124.843 121.223 -0.379 0.000 2.386 275 L HA 0.633 4.974 4.340 0.003 0.000 0.271 275 L C -1.909 174.708 176.870 -0.422 0.000 0.993 275 L CA -0.269 54.437 54.840 -0.224 0.000 0.819 275 L CB 1.357 43.352 42.059 -0.105 0.000 1.294 275 L HN 0.683 nan 8.230 nan 0.000 0.414 276 Y N 4.239 124.624 120.300 0.142 0.000 2.361 276 Y HA 0.678 5.228 4.550 0.001 0.000 0.337 276 Y C -0.371 175.666 175.900 0.228 0.000 0.965 276 Y CA -0.605 57.578 58.100 0.139 0.000 1.091 276 Y CB 1.468 39.993 38.460 0.109 0.000 1.182 276 Y HN 0.599 nan 8.280 nan 0.000 0.450 277 H N 3.606 122.800 119.070 0.207 0.000 3.139 277 H HA 0.132 4.690 4.556 0.003 0.000 0.325 277 H C -2.718 172.671 175.328 0.101 0.000 1.146 277 H CA -1.674 54.467 56.048 0.156 0.000 1.351 277 H CB 3.062 32.887 29.762 0.106 0.000 2.005 277 H HN 0.299 nan 8.280 nan 0.000 0.517 278 P HA -0.188 nan 4.420 nan 0.000 0.217 278 P C 1.452 178.601 177.300 -0.250 0.000 1.148 278 P CA 2.212 65.249 63.100 -0.104 0.000 0.828 278 P CB 0.160 31.883 31.700 0.039 0.000 0.783 279 S N -1.215 114.156 115.700 -0.548 0.000 2.447 279 S HA -0.077 4.394 4.470 0.003 0.000 0.233 279 S C 0.894 175.249 174.600 -0.410 0.000 1.006 279 S CA 0.416 58.000 58.200 -1.027 0.000 0.957 279 S CB -1.354 61.595 63.200 -0.418 0.000 0.773 279 S HN 0.051 nan 8.310 nan 0.000 0.507 280 L N 2.474 123.580 121.223 -0.194 0.000 2.418 280 L HA 0.213 4.554 4.340 0.003 0.000 0.274 280 L C -1.542 175.028 176.870 -0.500 0.000 1.135 280 L CA -1.662 53.026 54.840 -0.252 0.000 0.870 280 L CB 0.523 42.522 42.059 -0.100 0.000 1.154 280 L HN 0.073 nan 8.230 nan 0.000 0.462 281 P HA -0.223 nan 4.420 nan 0.000 0.218 281 P C 1.075 178.201 177.300 -0.290 0.000 1.146 281 P CA 1.101 63.735 63.100 -0.775 0.000 0.813 281 P CB 0.108 31.563 31.700 -0.409 0.000 0.778 282 E N -1.613 118.477 120.200 -0.184 0.000 2.479 282 E HA -0.032 4.320 4.350 0.003 0.000 0.193 282 E C 0.360 176.954 176.600 -0.010 0.000 1.049 282 E CA 0.021 56.377 56.400 -0.074 0.000 0.870 282 E CB -0.626 29.027 29.700 -0.079 0.000 0.944 282 E HN 0.251 nan 8.360 nan 0.000 0.492 283 N N 2.109 120.814 118.700 0.008 0.000 2.513 283 N HA -0.047 4.695 4.740 0.003 0.000 0.268 283 N C -0.344 175.241 175.510 0.125 0.000 1.180 283 N CA -0.134 52.974 53.050 0.097 0.000 0.948 283 N CB 0.802 39.357 38.487 0.113 0.000 1.083 283 N HN 0.035 nan 8.380 nan 0.000 0.455 284 Q N 1.996 121.874 119.800 0.131 0.000 2.275 284 Q HA 0.081 4.422 4.340 0.003 0.000 0.293 284 Q C 0.709 176.776 176.000 0.110 0.000 1.129 284 Q CA 1.182 57.051 55.803 0.111 0.000 0.971 284 Q CB -0.658 28.143 28.738 0.104 0.000 1.098 284 Q HN 0.822 nan 8.270 nan 0.000 0.386 285 G N 3.518 112.383 108.800 0.108 0.000 2.141 285 G HA2 -0.369 3.592 3.960 0.003 0.000 0.242 285 G HA3 -0.369 3.592 3.960 0.003 0.000 0.242 285 G C 0.544 175.511 174.900 0.113 0.000 0.982 285 G CA 0.544 45.702 45.100 0.097 0.000 0.662 285 G HN 0.903 nan 8.290 nan 0.000 0.527 286 H N 0.595 119.702 119.070 0.060 0.000 2.319 286 H HA -0.123 4.434 4.556 0.002 0.000 0.297 286 H C 2.270 177.668 175.328 0.117 0.000 1.097 286 H CA 2.478 58.566 56.048 0.067 0.000 1.285 286 H CB 0.110 29.873 29.762 0.002 0.000 1.368 286 H HN 0.440 nan 8.280 nan 0.000 0.495 287 E N 0.685 120.898 120.200 0.022 0.000 2.085 287 E HA -0.176 4.176 4.350 0.003 0.000 0.194 287 E C 2.347 178.925 176.600 -0.037 0.000 0.994 287 E CA 1.742 58.135 56.400 -0.012 0.000 0.801 287 E CB -0.260 29.481 29.700 0.068 0.000 0.743 287 E HN 0.691 nan 8.360 nan 0.000 0.453 288 I N 1.164 121.733 120.570 -0.001 0.000 2.179 288 I HA -0.254 3.917 4.170 0.003 0.000 0.242 288 I C 2.734 178.848 176.117 -0.006 0.000 1.088 288 I CA 1.180 62.481 61.300 0.003 0.000 1.357 288 I CB -0.404 37.610 38.000 0.023 0.000 1.051 288 I HN 0.112 nan 8.210 nan 0.000 0.409 289 A N 0.751 123.578 122.820 0.013 0.000 1.883 289 A HA -0.228 4.094 4.320 0.003 0.000 0.217 289 A C 2.539 180.119 177.584 -0.008 0.000 1.186 289 A CA 2.033 54.104 52.037 0.056 0.000 0.624 289 A CB -1.033 18.086 19.000 0.199 0.000 0.822 289 A HN 0.435 nan 8.150 nan 0.000 0.444 290 A N -0.995 121.818 122.820 -0.011 0.000 1.978 290 A HA -0.179 4.142 4.320 0.003 0.000 0.220 290 A C 2.277 179.799 177.584 -0.104 0.000 1.170 290 A CA 1.744 53.740 52.037 -0.069 0.000 0.636 290 A CB -0.424 18.551 19.000 -0.041 0.000 0.810 290 A HN 0.537 nan 8.150 nan 0.000 0.448 291 R N -0.661 119.799 120.500 -0.067 0.000 2.090 291 R HA -0.066 4.275 4.340 0.003 0.000 0.219 291 R C 2.386 178.652 176.300 -0.057 0.000 1.100 291 R CA 1.365 57.434 56.100 -0.052 0.000 0.991 291 R CB -0.145 30.137 30.300 -0.029 0.000 0.893 291 R HN 0.859 nan 8.270 nan 0.000 0.443 292 Q N -0.451 119.318 119.800 -0.052 0.000 2.384 292 Q HA 0.076 4.418 4.340 0.003 0.000 0.207 292 Q C -0.110 175.854 176.000 -0.060 0.000 0.904 292 Q CA 0.092 55.869 55.803 -0.044 0.000 0.933 292 Q CB 0.540 29.265 28.738 -0.022 0.000 1.077 292 Q HN 0.220 nan 8.270 nan 0.000 0.522 293 Q N 0.545 120.285 119.800 -0.100 0.000 2.215 293 Q HA 0.302 4.643 4.340 0.003 0.000 0.256 293 Q C -0.064 175.829 176.000 -0.179 0.000 0.972 293 Q CA -0.438 55.289 55.803 -0.127 0.000 0.889 293 Q CB 1.618 30.268 28.738 -0.146 0.000 1.281 293 Q HN 0.067 nan 8.270 nan 0.000 0.456 294 K N -0.031 120.281 120.400 -0.148 0.000 2.393 294 K HA 0.208 4.530 4.320 0.003 0.000 0.193 294 K C 0.238 176.724 176.600 -0.190 0.000 1.026 294 K CA 0.139 56.340 56.287 -0.143 0.000 1.064 294 K CB 0.772 33.220 32.500 -0.087 0.000 0.833 294 K HN 0.674 nan 8.250 nan 0.000 0.521 295 G N -0.564 108.092 108.800 -0.240 0.000 2.601 295 G HA2 0.309 4.270 3.960 0.003 0.000 0.291 295 G HA3 0.309 4.270 3.960 0.003 0.000 0.291 295 G C -0.688 174.062 174.900 -0.251 0.000 1.456 295 G CA -0.811 44.142 45.100 -0.245 0.000 0.804 295 G HN 0.002 nan 8.290 nan 0.000 0.499 296 F N 1.050 121.027 119.950 0.045 0.000 2.789 296 F HA 0.397 4.925 4.527 0.003 0.000 0.300 296 F C 1.768 177.547 175.800 -0.035 0.000 1.132 296 F CA 1.003 59.008 58.000 0.010 0.000 1.404 296 F CB 0.432 39.487 39.000 0.092 0.000 1.114 296 F HN 1.038 nan 8.300 nan 0.000 0.584 297 G N 0.285 109.199 108.800 0.190 0.000 2.699 297 G HA2 0.045 4.007 3.960 0.003 0.000 0.686 297 G HA3 0.045 4.007 3.960 0.003 0.000 0.686 297 G C 0.145 175.215 174.900 0.284 0.000 1.301 297 G CA -0.554 44.632 45.100 0.143 0.000 0.816 297 G HN 0.338 nan 8.290 nan 0.000 0.595 298 A N 0.542 123.468 122.820 0.177 0.000 2.348 298 A HA 0.598 4.920 4.320 0.003 0.000 0.224 298 A C 1.100 178.837 177.584 0.255 0.000 1.227 298 A CA 0.810 52.982 52.037 0.225 0.000 0.885 298 A CB 0.006 19.116 19.000 0.184 0.000 0.933 298 A HN 0.654 nan 8.150 nan 0.000 0.506 299 M N 0.860 120.605 119.600 0.242 0.000 2.318 299 M HA 0.621 5.102 4.480 0.003 0.000 0.347 299 M C -0.573 175.938 176.300 0.352 0.000 1.175 299 M CA -0.621 54.798 55.300 0.199 0.000 1.075 299 M CB 0.779 33.383 32.600 0.008 0.000 1.614 299 M HN 0.392 nan 8.290 nan 0.000 0.456 300 L N 0.519 121.937 121.223 0.324 0.000 2.600 300 L HA 0.978 5.319 4.340 0.003 0.000 0.257 300 L C -0.729 176.333 176.870 0.321 0.000 1.048 300 L CA -0.600 54.470 54.840 0.383 0.000 0.869 300 L CB 2.122 44.392 42.059 0.351 0.000 1.482 300 L HN 0.750 nan 8.230 nan 0.000 0.408 301 S N -0.163 115.756 115.700 0.364 0.000 2.565 301 S HA 0.905 5.376 4.470 0.003 0.000 0.269 301 S C -1.069 173.804 174.600 0.454 0.000 1.153 301 S CA -0.559 57.825 58.200 0.307 0.000 0.835 301 S CB 1.484 64.783 63.200 0.164 0.000 1.122 301 S HN 1.614 nan 8.310 nan 0.000 0.462 302 F N -1.151 118.918 119.950 0.200 0.000 2.686 302 F HA 0.809 5.337 4.527 0.002 0.000 0.311 302 F C -1.171 174.688 175.800 0.100 0.000 1.128 302 F CA -1.015 57.070 58.000 0.143 0.000 0.946 302 F CB 1.157 40.191 39.000 0.056 0.000 1.336 302 F HN 0.601 nan 8.300 nan 0.000 0.457 303 E N 2.249 122.543 120.200 0.157 0.000 2.113 303 E HA 0.411 4.763 4.350 0.003 0.000 0.273 303 E C -1.374 175.295 176.600 0.114 0.000 0.924 303 E CA -1.008 55.414 56.400 0.038 0.000 0.764 303 E CB 2.177 31.928 29.700 0.086 0.000 1.104 303 E HN 0.636 nan 8.360 nan 0.000 0.406 304 L N 3.356 124.577 121.223 -0.004 0.000 2.367 304 L HA 0.147 4.489 4.340 0.003 0.000 0.275 304 L C -0.244 176.649 176.870 0.039 0.000 1.129 304 L CA 0.011 54.889 54.840 0.063 0.000 0.839 304 L CB 0.711 42.714 42.059 -0.093 0.000 1.133 304 L HN 0.363 nan 8.230 nan 0.000 0.453 305 D N 3.832 124.265 120.400 0.056 0.000 2.336 305 D HA 0.567 5.208 4.640 0.003 0.000 0.249 305 D C 0.218 176.537 176.300 0.032 0.000 1.213 305 D CA 1.187 55.205 54.000 0.031 0.000 0.870 305 D CB 0.626 41.436 40.800 0.016 0.000 1.076 305 D HN 0.826 nan 8.370 nan 0.000 0.483 306 G N 3.299 112.112 108.800 0.021 0.000 2.334 306 G HA2 0.179 4.140 3.960 0.003 0.000 0.249 306 G HA3 0.179 4.140 3.960 0.003 0.000 0.249 306 G C -1.160 173.748 174.900 0.014 0.000 1.327 306 G CA -0.054 45.059 45.100 0.022 0.000 0.979 306 G HN 0.542 nan 8.290 nan 0.000 0.471 307 D N -1.083 119.325 120.400 0.013 0.000 2.712 307 D HA 0.424 5.066 4.640 0.003 0.000 0.252 307 D C 1.053 177.352 176.300 -0.003 0.000 1.123 307 D CA 0.003 54.007 54.000 0.007 0.000 1.109 307 D CB 0.594 41.399 40.800 0.008 0.000 1.313 307 D HN 0.496 nan 8.370 nan 0.000 0.629 308 E N -1.148 119.047 120.200 -0.008 0.000 2.153 308 E HA -0.197 4.155 4.350 0.003 0.000 0.194 308 E C 1.596 178.180 176.600 -0.028 0.000 0.988 308 E CA 1.034 57.416 56.400 -0.031 0.000 0.811 308 E CB 0.171 29.858 29.700 -0.022 0.000 0.746 308 E HN 0.295 nan 8.360 nan 0.000 0.466 309 Q N -0.424 119.372 119.800 -0.007 0.000 2.245 309 Q HA -0.049 4.293 4.340 0.003 0.000 0.201 309 Q C 2.128 178.140 176.000 0.019 0.000 0.955 309 Q CA 1.219 57.023 55.803 0.003 0.000 0.870 309 Q CB -0.124 28.619 28.738 0.008 0.000 0.945 309 Q HN 0.262 nan 8.270 nan 0.000 0.461 310 T N 1.973 116.542 114.554 0.026 0.000 2.821 310 T HA -0.086 4.265 4.350 0.003 0.000 0.267 310 T C 1.965 176.709 174.700 0.074 0.000 1.046 310 T CA 0.708 62.841 62.100 0.054 0.000 1.139 310 T CB -0.191 68.707 68.868 0.050 0.000 0.871 310 T HN 0.145 nan 8.240 nan 0.000 0.454 311 L N 0.587 121.824 121.223 0.024 0.000 2.027 311 L HA -0.024 4.317 4.340 0.003 0.000 0.206 311 L C 2.692 179.587 176.870 0.043 0.000 1.074 311 L CA 1.483 56.328 54.840 0.008 0.000 0.745 311 L CB -0.150 41.842 42.059 -0.111 0.000 0.898 311 L HN 0.067 nan 8.230 nan 0.000 0.433 312 R N -0.902 119.596 120.500 -0.005 0.000 2.096 312 R HA -0.127 4.215 4.340 0.003 0.000 0.235 312 R C 2.404 178.716 176.300 0.021 0.000 1.127 312 R CA 1.309 57.404 56.100 -0.007 0.000 0.968 312 R CB -0.258 30.031 30.300 -0.018 0.000 0.861 312 R HN 0.357 nan 8.270 nan 0.000 0.440 313 R N -0.445 120.083 120.500 0.047 0.000 2.075 313 R HA -0.110 4.231 4.340 0.003 0.000 0.232 313 R C 2.108 178.443 176.300 0.057 0.000 1.126 313 R CA 1.356 57.484 56.100 0.048 0.000 0.963 313 R CB -0.346 29.994 30.300 0.066 0.000 0.858 313 R HN 0.177 nan 8.270 nan 0.000 0.435 314 F N 1.771 121.693 119.950 -0.046 0.000 2.046 314 F HA -0.210 4.319 4.527 0.004 0.000 0.297 314 F C 2.007 177.747 175.800 -0.100 0.000 1.123 314 F CA 1.519 59.466 58.000 -0.089 0.000 1.199 314 F CB -0.449 38.493 39.000 -0.097 0.000 0.972 314 F HN -0.107 nan 8.300 nan 0.000 0.474 315 L N 0.204 121.422 121.223 -0.008 0.000 1.990 315 L HA -0.211 4.131 4.340 0.003 0.000 0.213 315 L C 2.776 179.561 176.870 -0.143 0.000 1.072 315 L CA 1.552 56.331 54.840 -0.103 0.000 0.755 315 L CB -1.698 40.366 42.059 0.009 0.000 0.889 315 L HN 0.383 nan 8.230 nan 0.000 0.432 316 G N -0.725 108.026 108.800 -0.083 0.000 2.501 316 G HA2 -0.185 3.777 3.960 0.003 0.000 0.220 316 G HA3 -0.185 3.777 3.960 0.003 0.000 0.220 316 G C 1.371 176.213 174.900 -0.096 0.000 1.114 316 G CA 0.745 45.804 45.100 -0.068 0.000 0.757 316 G HN 0.537 nan 8.290 nan 0.000 0.559 317 G N -0.406 108.294 108.800 -0.168 0.000 3.042 317 G HA2 0.390 4.351 3.960 0.003 0.000 0.212 317 G HA3 0.390 4.351 3.960 0.003 0.000 0.212 317 G C 0.544 175.326 174.900 -0.197 0.000 1.166 317 G CA -0.413 44.583 45.100 -0.173 0.000 0.767 317 G HN 0.354 nan 8.290 nan 0.000 0.546 318 L N 0.621 121.716 121.223 -0.214 0.000 2.375 318 L HA 0.486 4.827 4.340 0.003 0.000 0.268 318 L C 1.083 177.935 176.870 -0.030 0.000 1.058 318 L CA -0.362 54.402 54.840 -0.126 0.000 0.803 318 L CB 1.993 43.972 42.059 -0.132 0.000 1.212 318 L HN 0.143 nan 8.230 nan 0.000 0.451 319 S N -0.495 115.217 115.700 0.021 0.000 2.615 319 S HA 0.227 4.699 4.470 0.003 0.000 0.277 319 S C 0.723 175.319 174.600 -0.007 0.000 1.068 319 S CA -0.437 57.766 58.200 0.004 0.000 1.315 319 S CB 0.180 63.370 63.200 -0.016 0.000 1.193 319 S HN 0.510 nan 8.310 nan 0.000 0.656 320 L N 0.609 121.829 121.223 -0.005 0.000 2.693 320 L HA 0.542 4.884 4.340 0.003 0.000 0.235 320 L C -0.922 175.744 176.870 -0.340 0.000 1.127 320 L CA 0.250 54.988 54.840 -0.169 0.000 0.914 320 L CB 0.214 42.124 42.059 -0.247 0.000 1.193 320 L HN 0.200 nan 8.230 nan 0.000 0.502 321 F N -0.477 119.454 119.950 -0.031 0.000 2.467 321 F HA 0.342 4.871 4.527 0.003 0.000 0.336 321 F C 0.522 176.316 175.800 -0.010 0.000 1.123 321 F CA -0.576 57.419 58.000 -0.009 0.000 0.964 321 F CB 1.861 40.864 39.000 0.006 0.000 1.136 321 F HN -0.315 nan 8.300 nan 0.000 0.447 322 T N 4.451 119.089 114.554 0.140 0.000 2.799 322 T HA 0.319 4.671 4.350 0.003 0.000 0.286 322 T C -0.617 174.146 174.700 0.105 0.000 0.973 322 T CA -0.422 61.731 62.100 0.087 0.000 1.035 322 T CB 1.013 69.904 68.868 0.039 0.000 0.932 322 T HN 0.350 nan 8.240 nan 0.000 0.469 323 L N 4.386 125.657 121.223 0.080 0.000 2.363 323 L HA 0.606 4.948 4.340 0.003 0.000 0.286 323 L C -0.036 176.871 176.870 0.061 0.000 1.106 323 L CA 0.443 55.328 54.840 0.074 0.000 0.859 323 L CB -1.260 40.832 42.059 0.055 0.000 1.223 323 L HN 0.860 nan 8.230 nan 0.000 0.446 324 A N 3.945 126.805 122.820 0.066 0.000 2.566 324 A HA 0.640 4.962 4.320 0.003 0.000 0.290 324 A C -0.964 176.654 177.584 0.057 0.000 1.071 324 A CA -0.852 51.217 52.037 0.053 0.000 0.658 324 A CB 0.786 19.810 19.000 0.041 0.000 1.285 324 A HN 0.452 nan 8.150 nan 0.000 0.427 325 E N 0.573 120.803 120.200 0.051 0.000 2.342 325 E HA 0.590 4.941 4.350 0.003 0.000 0.257 325 E C 0.457 177.087 176.600 0.050 0.000 1.150 325 E CA 0.722 57.157 56.400 0.058 0.000 0.926 325 E CB 1.255 30.989 29.700 0.056 0.000 1.074 325 E HN 1.156 nan 8.360 nan 0.000 0.449 326 S N -1.505 114.234 115.700 0.064 0.000 3.986 326 S HA -0.126 4.346 4.470 0.003 0.000 0.642 326 S C -1.132 173.458 174.600 -0.018 0.000 1.599 326 S CA 0.490 58.710 58.200 0.033 0.000 1.760 326 S CB -0.641 62.564 63.200 0.009 0.000 0.326 326 S HN 0.566 nan 8.310 nan 0.000 1.784 327 L N -2.374 118.784 121.223 -0.107 0.000 3.041 327 L HA 0.852 5.194 4.340 0.003 0.000 0.278 327 L C 1.035 177.638 176.870 -0.445 0.000 1.051 327 L CA 0.049 54.747 54.840 -0.237 0.000 0.957 327 L CB 0.705 42.598 42.059 -0.277 0.000 1.538 327 L HN 2.107 nan 8.230 nan 0.000 0.393 328 G N -1.305 107.024 108.800 -0.785 0.000 2.217 328 G HA2 -0.058 3.903 3.960 0.003 0.000 0.246 328 G HA3 -0.058 3.903 3.960 0.003 0.000 0.246 328 G C 0.503 175.094 174.900 -0.514 0.000 0.990 328 G CA 0.236 44.575 45.100 -1.268 0.000 0.627 328 G HN 1.434 nan 8.290 nan 0.000 0.522 329 G N -0.497 108.125 108.800 -0.297 0.000 2.599 329 G HA2 0.558 4.520 3.960 0.003 0.000 0.264 329 G HA3 0.558 4.520 3.960 0.003 0.000 0.264 329 G C 1.455 176.257 174.900 -0.162 0.000 1.200 329 G CA 0.821 45.806 45.100 -0.191 0.000 0.896 329 G HN 1.262 nan 8.290 nan 0.000 0.536 330 V N -1.631 118.163 119.914 -0.200 0.000 2.759 330 V HA 0.016 4.138 4.120 0.003 0.000 0.256 330 V C 1.102 177.130 176.094 -0.110 0.000 1.080 330 V CA 1.700 63.902 62.300 -0.163 0.000 1.101 330 V CB -1.010 30.678 31.823 -0.226 0.000 0.698 330 V HN 0.700 nan 8.190 nan 0.000 0.477 331 E N 1.425 121.562 120.200 -0.105 0.000 2.266 331 E HA 0.298 4.649 4.350 0.003 0.000 0.277 331 E C -0.562 175.983 176.600 -0.091 0.000 1.018 331 E CA -0.387 55.955 56.400 -0.097 0.000 0.840 331 E CB 1.592 31.246 29.700 -0.078 0.000 1.082 331 E HN 0.257 nan 8.360 nan 0.000 0.395 332 S N 2.772 118.389 115.700 -0.137 0.000 2.531 332 S HA 0.308 4.779 4.470 0.003 0.000 0.279 332 S C 0.142 174.745 174.600 0.007 0.000 1.305 332 S CA -0.409 57.722 58.200 -0.115 0.000 1.058 332 S CB 0.068 63.006 63.200 -0.436 0.000 0.899 332 S HN 0.364 nan 8.310 nan 0.000 0.493 333 L N 3.546 124.852 121.223 0.137 0.000 2.323 333 L HA 0.710 5.051 4.340 0.003 0.000 0.265 333 L C -0.460 176.569 176.870 0.265 0.000 1.012 333 L CA -0.756 54.184 54.840 0.168 0.000 0.820 333 L CB 1.733 43.838 42.059 0.076 0.000 1.334 333 L HN 0.536 nan 8.230 nan 0.000 0.427 334 I N 0.894 121.593 120.570 0.215 0.000 2.769 334 I HA 0.585 4.757 4.170 0.003 0.000 0.298 334 I C -0.899 175.288 176.117 0.118 0.000 1.128 334 I CA 0.018 61.418 61.300 0.166 0.000 1.031 334 I CB 2.257 40.334 38.000 0.128 0.000 1.235 334 I HN 0.787 nan 8.210 nan 0.000 0.423 335 S N 4.545 120.305 115.700 0.098 0.000 2.564 335 S HA 0.429 4.901 4.470 0.003 0.000 0.274 335 S C -1.256 173.406 174.600 0.103 0.000 1.124 335 S CA -0.712 57.547 58.200 0.098 0.000 0.869 335 S CB 1.578 64.832 63.200 0.090 0.000 1.105 335 S HN 0.774 nan 8.310 nan 0.000 0.472 336 H N 1.555 120.623 119.070 -0.003 0.000 2.641 336 H HA 0.523 5.080 4.556 0.003 0.000 0.295 336 H C 1.223 176.540 175.328 -0.019 0.000 1.070 336 H CA -0.192 55.836 56.048 -0.034 0.000 1.257 336 H CB 1.367 31.114 29.762 -0.024 0.000 1.393 336 H HN 0.886 nan 8.280 nan 0.000 0.464 337 A N 4.869 127.525 122.820 -0.272 0.000 1.873 337 A HA -0.256 4.066 4.320 0.003 0.000 0.218 337 A C 2.442 179.845 177.584 -0.302 0.000 1.193 337 A CA 1.925 53.824 52.037 -0.231 0.000 0.629 337 A CB -1.023 17.804 19.000 -0.289 0.000 0.826 337 A HN 0.818 nan 8.150 nan 0.000 0.447 338 A N -1.030 121.433 122.820 -0.594 0.000 2.032 338 A HA -0.091 4.230 4.320 0.003 0.000 0.221 338 A C 2.133 179.589 177.584 -0.212 0.000 1.165 338 A CA 2.548 54.348 52.037 -0.395 0.000 0.645 338 A CB -0.944 17.821 19.000 -0.391 0.000 0.807 338 A HN 1.000 nan 8.150 nan 0.000 0.453 339 T N -5.735 108.713 114.554 -0.177 0.000 3.040 339 T HA 0.538 4.890 4.350 0.003 0.000 0.266 339 T C 1.143 175.860 174.700 0.028 0.000 1.005 339 T CA 0.401 62.524 62.100 0.038 0.000 0.906 339 T CB 0.143 69.143 68.868 0.220 0.000 1.082 339 T HN 0.303 nan 8.240 nan 0.000 0.531 340 M N 1.159 120.758 119.600 -0.003 0.000 2.966 340 M HA 0.190 4.672 4.480 0.003 0.000 0.194 340 M C 2.554 178.852 176.300 -0.003 0.000 1.961 340 M CA 1.023 56.333 55.300 0.017 0.000 1.371 340 M CB -0.115 32.516 32.600 0.052 0.000 1.204 340 M HN 0.213 nan 8.290 nan 0.000 0.603 341 T N -1.812 112.763 114.554 0.035 0.000 2.821 341 T HA -0.104 4.247 4.350 0.003 0.000 0.267 341 T C 0.877 175.495 174.700 -0.137 0.000 1.046 341 T CA 1.447 63.561 62.100 0.023 0.000 1.139 341 T CB -0.422 68.560 68.868 0.191 0.000 0.871 341 T HN 0.362 nan 8.240 nan 0.000 0.454 342 H N 0.001 118.983 119.070 -0.146 0.000 2.475 342 H HA 0.745 5.303 4.556 0.003 0.000 0.276 342 H C 1.672 176.906 175.328 -0.157 0.000 1.126 342 H CA -0.212 55.732 56.048 -0.173 0.000 1.023 342 H CB 0.053 29.702 29.762 -0.189 0.000 1.669 342 H HN 0.460 nan 8.280 nan 0.000 0.573 343 A N 0.207 122.988 122.820 -0.064 0.000 2.066 343 A HA 0.028 4.350 4.320 0.003 0.000 0.218 343 A C 2.350 179.887 177.584 -0.078 0.000 1.157 343 A CA 1.249 53.250 52.037 -0.060 0.000 0.670 343 A CB -0.463 18.511 19.000 -0.043 0.000 0.804 343 A HN 0.480 nan 8.150 nan 0.000 0.453 344 G N -1.102 107.626 108.800 -0.120 0.000 3.181 344 G HA2 0.347 4.309 3.960 0.003 0.000 0.219 344 G HA3 0.347 4.309 3.960 0.003 0.000 0.219 344 G C 0.320 175.130 174.900 -0.150 0.000 1.182 344 G CA 0.151 45.173 45.100 -0.129 0.000 0.791 344 G HN 0.483 nan 8.290 nan 0.000 0.537 345 M N 1.385 120.902 119.600 -0.138 0.000 2.294 345 M HA 0.735 5.217 4.480 0.003 0.000 0.335 345 M C 0.173 176.416 176.300 -0.095 0.000 1.079 345 M CA -0.816 54.398 55.300 -0.143 0.000 0.982 345 M CB 1.802 34.323 32.600 -0.132 0.000 1.651 345 M HN 0.014 nan 8.290 nan 0.000 0.437 346 A N 7.287 130.052 122.820 -0.091 0.000 2.567 346 A HA 0.239 4.560 4.320 0.003 0.000 0.240 346 A C -1.851 175.700 177.584 -0.056 0.000 1.053 346 A CA -0.921 51.079 52.037 -0.062 0.000 0.755 346 A CB -0.711 18.258 19.000 -0.053 0.000 0.978 346 A HN 0.785 nan 8.150 nan 0.000 0.507 347 P HA -0.248 nan 4.420 nan 0.000 0.215 347 P C 0.766 178.042 177.300 -0.039 0.000 1.163 347 P CA 2.033 65.109 63.100 -0.039 0.000 0.894 347 P CB 0.057 31.741 31.700 -0.027 0.000 0.791 348 E N 0.558 120.739 120.200 -0.032 0.000 2.110 348 E HA -0.107 4.244 4.350 0.003 0.000 0.193 348 E C 2.289 178.868 176.600 -0.035 0.000 0.988 348 E CA 1.456 57.839 56.400 -0.027 0.000 0.804 348 E CB -1.374 28.314 29.700 -0.019 0.000 0.745 348 E HN 0.237 nan 8.360 nan 0.000 0.458 349 A N 1.634 124.426 122.820 -0.046 0.000 1.877 349 A HA -0.197 4.125 4.320 0.003 0.000 0.216 349 A C 2.146 179.688 177.584 -0.070 0.000 1.186 349 A CA 1.637 53.638 52.037 -0.059 0.000 0.620 349 A CB -0.428 18.523 19.000 -0.082 0.000 0.822 349 A HN 0.095 nan 8.150 nan 0.000 0.443 350 R N -0.531 119.924 120.500 -0.076 0.000 2.094 350 R HA -0.182 4.160 4.340 0.003 0.000 0.239 350 R C 2.483 178.730 176.300 -0.089 0.000 1.137 350 R CA 1.472 57.516 56.100 -0.094 0.000 0.943 350 R CB -0.663 29.579 30.300 -0.096 0.000 0.850 350 R HN 0.520 nan 8.270 nan 0.000 0.433 351 A N 1.260 124.042 122.820 -0.064 0.000 1.933 351 A HA -0.101 4.220 4.320 0.003 0.000 0.218 351 A C 2.346 179.907 177.584 -0.039 0.000 1.175 351 A CA 1.704 53.713 52.037 -0.047 0.000 0.628 351 A CB -0.516 18.465 19.000 -0.031 0.000 0.814 351 A HN 0.432 nan 8.150 nan 0.000 0.444 352 A N -0.774 122.024 122.820 -0.037 0.000 2.066 352 A HA 0.337 4.659 4.320 0.003 0.000 0.218 352 A C 2.107 179.676 177.584 -0.026 0.000 1.157 352 A CA 1.526 53.549 52.037 -0.023 0.000 0.670 352 A CB -0.502 18.486 19.000 -0.019 0.000 0.804 352 A HN 1.034 nan 8.150 nan 0.000 0.453 353 A N -1.871 120.914 122.820 -0.057 0.000 2.308 353 A HA 0.450 4.771 4.320 0.003 0.000 0.217 353 A C 1.605 179.131 177.584 -0.096 0.000 1.216 353 A CA 0.993 52.983 52.037 -0.079 0.000 0.864 353 A CB -0.682 18.244 19.000 -0.123 0.000 0.902 353 A HN 1.772 nan 8.150 nan 0.000 0.499 354 G N -0.822 107.932 108.800 -0.078 0.000 2.147 354 G HA2 -0.197 3.765 3.960 0.003 0.000 0.244 354 G HA3 -0.197 3.765 3.960 0.003 0.000 0.244 354 G C -0.225 174.594 174.900 -0.134 0.000 1.005 354 G CA 0.300 45.355 45.100 -0.074 0.000 0.713 354 G HN 0.342 nan 8.290 nan 0.000 0.515 355 I N 1.834 122.305 120.570 -0.165 0.000 2.306 355 I HA 0.488 4.660 4.170 0.003 0.000 0.288 355 I C 0.896 176.923 176.117 -0.150 0.000 1.036 355 I CA -0.781 60.385 61.300 -0.224 0.000 1.221 355 I CB 1.290 39.094 38.000 -0.326 0.000 1.385 355 I HN 0.218 nan 8.210 nan 0.000 0.472 356 S N 4.401 120.037 115.700 -0.107 0.000 2.579 356 S HA 0.119 4.590 4.470 0.003 0.000 0.275 356 S C 1.228 175.785 174.600 -0.073 0.000 1.345 356 S CA -0.261 57.903 58.200 -0.059 0.000 1.031 356 S CB 0.667 63.859 63.200 -0.012 0.000 0.892 356 S HN 0.553 nan 8.310 nan 0.000 0.529 357 E N 1.638 121.821 120.200 -0.028 0.000 2.478 357 E HA -0.036 4.316 4.350 0.003 0.000 0.198 357 E C 1.337 178.027 176.600 0.149 0.000 1.046 357 E CA 1.007 57.417 56.400 0.017 0.000 0.870 357 E CB -0.260 29.462 29.700 0.036 0.000 0.818 357 E HN 0.819 nan 8.360 nan 0.000 0.527 358 T N -1.901 112.694 114.554 0.068 0.000 3.228 358 T HA 0.268 4.620 4.350 0.003 0.000 0.278 358 T C 0.328 175.005 174.700 -0.038 0.000 1.014 358 T CA -0.509 61.627 62.100 0.059 0.000 0.904 358 T CB -0.249 68.619 68.868 -0.000 0.000 1.110 358 T HN -0.100 nan 8.240 nan 0.000 0.541 359 L N 2.200 123.387 121.223 -0.060 0.000 2.319 359 L HA 0.596 4.937 4.340 0.003 0.000 0.280 359 L C -0.900 175.861 176.870 -0.181 0.000 1.099 359 L CA -0.447 54.300 54.840 -0.154 0.000 0.828 359 L CB 0.526 42.493 42.059 -0.152 0.000 1.150 359 L HN 0.294 nan 8.230 nan 0.000 0.442 360 L N 5.846 126.833 121.223 -0.394 0.000 2.365 360 L HA 0.612 4.953 4.340 0.003 0.000 0.273 360 L C -0.275 176.449 176.870 -0.244 0.000 1.000 360 L CA -0.682 53.955 54.840 -0.339 0.000 0.819 360 L CB 1.793 43.514 42.059 -0.564 0.000 1.284 360 L HN 0.625 nan 8.230 nan 0.000 0.418 361 R N 3.355 123.823 120.500 -0.053 0.000 2.514 361 R HA 0.715 5.056 4.340 0.003 0.000 0.301 361 R C -1.393 174.975 176.300 0.114 0.000 0.962 361 R CA -0.575 55.559 56.100 0.056 0.000 0.882 361 R CB 1.519 31.868 30.300 0.081 0.000 1.143 361 R HN 0.593 nan 8.270 nan 0.000 0.452 362 I N 2.062 122.739 120.570 0.178 0.000 2.436 362 I HA 0.153 4.325 4.170 0.003 0.000 0.289 362 I C -0.234 176.001 176.117 0.197 0.000 1.010 362 I CA -0.529 60.901 61.300 0.217 0.000 1.098 362 I CB 2.190 40.355 38.000 0.275 0.000 1.266 362 I HN 0.500 nan 8.210 nan 0.000 0.434 363 S N 4.771 120.570 115.700 0.165 0.000 2.434 363 S HA 0.328 4.800 4.470 0.003 0.000 0.318 363 S C -0.039 174.645 174.600 0.140 0.000 1.062 363 S CA -0.526 57.728 58.200 0.090 0.000 1.116 363 S CB 0.083 63.273 63.200 -0.016 0.000 0.977 363 S HN 0.597 nan 8.310 nan 0.000 0.480 364 T N 4.679 119.337 114.554 0.174 0.000 2.870 364 T HA 0.451 4.803 4.350 0.003 0.000 0.300 364 T C 0.975 175.729 174.700 0.090 0.000 0.989 364 T CA -0.187 62.010 62.100 0.161 0.000 1.139 364 T CB 1.009 69.980 68.868 0.170 0.000 0.920 364 T HN 0.716 nan 8.240 nan 0.000 0.537 365 G N 1.147 109.958 108.800 0.018 0.000 2.583 365 G HA2 0.560 4.522 3.960 0.003 0.000 0.280 365 G HA3 0.560 4.522 3.960 0.003 0.000 0.280 365 G C 0.539 175.428 174.900 -0.019 0.000 1.376 365 G CA -0.987 44.099 45.100 -0.023 0.000 1.043 365 G HN 0.877 nan 8.290 nan 0.000 0.538 366 I N -1.920 118.627 120.570 -0.039 0.000 3.856 366 I HA 0.418 4.590 4.170 0.003 0.000 0.333 366 I C -0.079 176.011 176.117 -0.045 0.000 1.525 366 I CA -0.421 60.861 61.300 -0.029 0.000 1.173 366 I CB 0.091 38.077 38.000 -0.023 0.000 1.175 366 I HN 0.095 nan 8.210 nan 0.000 0.424 367 E N 1.753 121.910 120.200 -0.073 0.000 2.435 367 E HA 0.053 4.405 4.350 0.003 0.000 0.254 367 E C -0.331 176.233 176.600 -0.061 0.000 1.289 367 E CA -0.153 56.198 56.400 -0.082 0.000 0.983 367 E CB 0.371 29.991 29.700 -0.133 0.000 1.010 367 E HN 0.337 nan 8.360 nan 0.000 0.509 368 D N -0.765 119.601 120.400 -0.056 0.000 2.417 368 D HA 0.078 4.719 4.640 0.003 0.000 0.250 368 D C 1.165 177.440 176.300 -0.041 0.000 1.166 368 D CA 0.479 54.455 54.000 -0.040 0.000 0.881 368 D CB 0.872 41.650 40.800 -0.036 0.000 1.164 368 D HN 0.422 nan 8.370 nan 0.000 0.467 369 G N 3.182 111.967 108.800 -0.024 0.000 2.440 369 G HA2 -0.293 3.669 3.960 0.003 0.000 0.218 369 G HA3 -0.293 3.669 3.960 0.003 0.000 0.218 369 G C 1.211 176.095 174.900 -0.027 0.000 1.154 369 G CA 0.564 45.656 45.100 -0.014 0.000 0.767 369 G HN 0.653 nan 8.290 nan 0.000 0.552 370 E N 0.260 120.441 120.200 -0.032 0.000 2.106 370 E HA -0.082 4.270 4.350 0.003 0.000 0.192 370 E C 2.112 178.679 176.600 -0.056 0.000 0.984 370 E CA 0.856 57.228 56.400 -0.046 0.000 0.806 370 E CB -0.004 29.676 29.700 -0.034 0.000 0.750 370 E HN 0.265 nan 8.360 nan 0.000 0.458 371 D N 0.779 121.149 120.400 -0.049 0.000 2.097 371 D HA -0.145 4.496 4.640 0.003 0.000 0.195 371 D C 2.031 178.299 176.300 -0.052 0.000 0.989 371 D CA 0.851 54.819 54.000 -0.053 0.000 0.827 371 D CB -0.219 40.544 40.800 -0.061 0.000 0.966 371 D HN 0.129 nan 8.370 nan 0.000 0.456 372 L N 0.301 121.490 121.223 -0.057 0.000 2.042 372 L HA -0.145 4.197 4.340 0.003 0.000 0.210 372 L C 2.504 179.424 176.870 0.083 0.000 1.076 372 L CA 0.762 55.596 54.840 -0.011 0.000 0.749 372 L CB -0.280 41.765 42.059 -0.024 0.000 0.893 372 L HN 0.036 nan 8.230 nan 0.000 0.432 373 I N -0.376 120.166 120.570 -0.046 0.000 2.315 373 I HA -0.246 3.926 4.170 0.003 0.000 0.248 373 I C 2.698 178.645 176.117 -0.283 0.000 1.117 373 I CA 1.038 62.188 61.300 -0.251 0.000 1.404 373 I CB -0.326 37.464 38.000 -0.349 0.000 1.071 373 I HN 0.190 nan 8.210 nan 0.000 0.419 374 A N -0.018 122.716 122.820 -0.143 0.000 1.969 374 A HA -0.257 4.064 4.320 0.003 0.000 0.218 374 A C 1.949 179.511 177.584 -0.037 0.000 1.169 374 A CA 2.036 54.020 52.037 -0.089 0.000 0.635 374 A CB -0.565 18.401 19.000 -0.056 0.000 0.810 374 A HN 0.404 nan 8.150 nan 0.000 0.445 375 D N -0.320 120.081 120.400 0.001 0.000 2.144 375 D HA -0.070 4.571 4.640 0.003 0.000 0.200 375 D C 1.831 178.136 176.300 0.007 0.000 0.978 375 D CA 0.907 54.930 54.000 0.039 0.000 0.833 375 D CB -0.115 40.760 40.800 0.126 0.000 0.961 375 D HN 0.417 nan 8.370 nan 0.000 0.470 376 L N 0.078 121.321 121.223 0.034 0.000 2.056 376 L HA -0.103 4.239 4.340 0.003 0.000 0.207 376 L C 2.381 179.320 176.870 0.116 0.000 1.078 376 L CA 0.945 55.770 54.840 -0.025 0.000 0.749 376 L CB -0.408 41.749 42.059 0.163 0.000 0.901 376 L HN 0.055 nan 8.230 nan 0.000 0.433 377 E N 1.042 121.349 120.200 0.178 0.000 2.097 377 E HA -0.245 4.107 4.350 0.003 0.000 0.196 377 E C 1.731 178.441 176.600 0.183 0.000 1.000 377 E CA 1.894 58.477 56.400 0.305 0.000 0.804 377 E CB -0.223 29.559 29.700 0.138 0.000 0.740 377 E HN 0.482 nan 8.360 nan 0.000 0.454 378 N N -0.894 117.830 118.700 0.041 0.000 2.166 378 N HA -0.104 4.637 4.740 0.003 0.000 0.186 378 N C 1.849 177.310 175.510 -0.081 0.000 1.019 378 N CA 0.825 53.869 53.050 -0.010 0.000 0.856 378 N CB -0.310 38.151 38.487 -0.042 0.000 0.993 378 N HN 0.289 nan 8.380 nan 0.000 0.426 379 G N 0.337 108.975 108.800 -0.271 0.000 2.402 379 G HA2 -0.192 3.770 3.960 0.003 0.000 0.216 379 G HA3 -0.192 3.770 3.960 0.003 0.000 0.216 379 G C 1.181 175.966 174.900 -0.192 0.000 1.162 379 G CA 0.319 45.060 45.100 -0.598 0.000 0.777 379 G HN 0.232 nan 8.290 nan 0.000 0.539 380 F N 0.510 120.582 119.950 0.205 0.000 2.186 380 F HA 0.068 4.597 4.527 0.002 0.000 0.299 380 F C 2.994 178.893 175.800 0.164 0.000 1.090 380 F CA 0.885 59.071 58.000 0.310 0.000 1.307 380 F CB 0.021 39.175 39.000 0.257 0.000 1.019 380 F HN -0.028 nan 8.300 nan 0.000 0.489 381 R N 0.023 120.683 120.500 0.267 0.000 2.081 381 R HA -0.126 4.216 4.340 0.003 0.000 0.235 381 R C 2.417 178.787 176.300 0.118 0.000 1.131 381 R CA 1.168 57.364 56.100 0.161 0.000 0.960 381 R CB -0.570 29.795 30.300 0.107 0.000 0.856 381 R HN 0.257 nan 8.270 nan 0.000 0.436 382 A N 0.720 123.590 122.820 0.085 0.000 1.969 382 A HA -0.048 4.274 4.320 0.003 0.000 0.218 382 A C 2.257 179.898 177.584 0.095 0.000 1.169 382 A CA 1.482 53.553 52.037 0.056 0.000 0.635 382 A CB -0.468 18.531 19.000 -0.002 0.000 0.810 382 A HN 0.398 nan 8.150 nan 0.000 0.445 383 A N -0.185 122.734 122.820 0.166 0.000 2.015 383 A HA -0.110 4.211 4.320 0.003 0.000 0.219 383 A C 1.582 179.249 177.584 0.139 0.000 1.163 383 A CA 1.520 53.669 52.037 0.187 0.000 0.646 383 A CB -0.422 18.757 19.000 0.299 0.000 0.806 383 A HN 0.437 nan 8.150 nan 0.000 0.448 384 N N 0.148 118.931 118.700 0.139 0.000 2.362 384 N HA 0.119 4.861 4.740 0.003 0.000 0.211 384 N C -0.615 174.936 175.510 0.069 0.000 1.170 384 N CA 0.394 53.503 53.050 0.099 0.000 0.828 384 N CB 0.001 38.549 38.487 0.102 0.000 1.034 384 N HN 0.399 nan 8.380 nan 0.000 0.475 385 K N -0.334 120.104 120.400 0.063 0.000 2.413 385 K HA 0.610 4.931 4.320 0.003 0.000 0.257 385 K C -0.203 176.418 176.600 0.036 0.000 0.946 385 K CA -0.647 55.666 56.287 0.044 0.000 0.823 385 K CB 1.886 34.410 32.500 0.040 0.000 1.109 385 K HN 0.073 nan 8.250 nan 0.000 0.427 386 G N 0.000 108.817 108.800 0.028 0.000 5.446 386 G HA2 0.000 3.962 3.960 0.003 0.000 0.244 386 G HA3 0.000 3.962 3.960 0.003 0.000 0.244 386 G CA 0.000 45.114 45.100 0.023 0.000 0.502 386 G HN 0.000 nan 8.290 nan 0.000 0.925