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 1p7g_1_I DATA FIRST_RESID 12 DATA SEQUENCE SVTTKRYTLP PLPYAYNALE PYISAEIXQL HHQKHHQGYV NGANAALEKL DATA SEQUENCE EKFRKGEAQI DIRAVLRDLS FHLNGHILHS IFWPNXAPPG KGGGKPGGKI DATA SEQUENCE ADLINKFFGS FEKFKEEFSQ AAKNVEGVGW AILVYEPLEE QLLILQIEKH DATA SEQUENCE NLXHAADAQV LLALDVWEHA YYLQYKNDRG SYVDNWWNVV NWDDVERRLQ DATA SEQUENCE KALNGQIALK L 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 12 S HA 0.000 nan 4.470 nan 0.000 0.327 12 S C 0.000 174.591 174.600 -0.014 0.000 1.055 12 S CA 0.000 58.191 58.200 -0.015 0.000 1.107 12 S CB 0.000 63.193 63.200 -0.011 0.000 0.593 13 V N 4.277 124.183 119.914 -0.013 0.000 2.417 13 V HA 0.667 4.788 4.120 0.001 0.000 0.291 13 V C -0.042 176.052 176.094 -0.001 0.000 1.024 13 V CA -0.417 61.879 62.300 -0.007 0.000 0.861 13 V CB 1.756 33.574 31.823 -0.009 0.000 0.985 13 V HN 0.880 nan 8.190 nan 0.000 0.436 14 T N 3.409 117.964 114.554 0.002 0.000 2.840 14 T HA 0.585 4.936 4.350 0.001 0.000 0.287 14 T C -0.006 174.697 174.700 0.005 0.000 0.991 14 T CA -0.475 61.625 62.100 0.000 0.000 0.964 14 T CB 1.433 70.298 68.868 -0.005 0.000 0.954 14 T HN 0.898 nan 8.240 nan 0.000 0.438 15 T N 0.941 115.497 114.554 0.004 0.000 2.885 15 T HA 0.649 5.000 4.350 0.001 0.000 0.285 15 T C -0.675 174.007 174.700 -0.029 0.000 1.019 15 T CA -1.210 60.894 62.100 0.007 0.000 1.010 15 T CB 1.352 70.240 68.868 0.034 0.000 1.022 15 T HN 0.151 nan 8.240 nan 0.000 0.466 16 K N 2.475 122.837 120.400 -0.064 0.000 2.201 16 K HA 0.480 4.800 4.320 0.001 0.000 0.278 16 K C -0.092 176.351 176.600 -0.262 0.000 1.027 16 K CA -0.812 55.381 56.287 -0.156 0.000 0.909 16 K CB 1.147 33.532 32.500 -0.192 0.000 1.062 16 K HN 0.482 nan 8.250 nan 0.000 0.465 17 R N 1.811 122.162 120.500 -0.248 0.000 2.643 17 R HA 0.391 4.731 4.340 0.001 0.000 0.272 17 R C -0.211 175.868 176.300 -0.368 0.000 0.995 17 R CA -0.771 55.197 56.100 -0.221 0.000 1.032 17 R CB 0.280 30.537 30.300 -0.072 0.000 1.126 17 R HN 0.468 nan 8.270 nan 0.000 0.505 18 Y N -0.594 119.700 120.300 -0.010 0.000 2.419 18 Y HA 0.455 5.005 4.550 0.001 0.000 0.328 18 Y C 1.014 176.849 175.900 -0.108 0.000 1.162 18 Y CA -0.359 57.723 58.100 -0.029 0.000 1.174 18 Y CB 1.816 40.222 38.460 -0.089 0.000 1.228 18 Y HN 0.585 nan 8.280 nan 0.000 0.473 19 T N -0.449 114.140 114.554 0.059 0.000 2.906 19 T HA 0.519 4.870 4.350 0.001 0.000 0.295 19 T C -1.305 173.375 174.700 -0.033 0.000 1.075 19 T CA -1.006 61.081 62.100 -0.021 0.000 1.005 19 T CB 1.444 70.316 68.868 0.006 0.000 1.136 19 T HN 0.499 nan 8.240 nan 0.000 0.498 20 L N 3.567 124.718 121.223 -0.120 0.000 2.360 20 L HA 0.496 4.837 4.340 0.001 0.000 0.276 20 L C -2.214 174.638 176.870 -0.031 0.000 1.121 20 L CA -1.449 53.271 54.840 -0.201 0.000 0.845 20 L CB 0.107 41.957 42.059 -0.348 0.000 1.143 20 L HN 0.539 nan 8.230 nan 0.000 0.452 21 P HA 0.388 nan 4.420 nan 0.000 0.284 21 P C -2.802 174.620 177.300 0.203 0.000 1.253 21 P CA -1.764 61.438 63.100 0.170 0.000 0.800 21 P CB 0.685 32.547 31.700 0.270 0.000 0.961 22 P HA 0.173 nan 4.420 nan 0.000 0.271 22 P C 0.280 177.474 177.300 -0.176 0.000 1.218 22 P CA -0.108 62.996 63.100 0.008 0.000 0.780 22 P CB 0.465 32.135 31.700 -0.051 0.000 0.901 23 L N 4.188 125.067 121.223 -0.573 0.000 2.479 23 L HA 0.067 4.408 4.340 0.001 0.000 0.270 23 L C -1.156 175.347 176.870 -0.612 0.000 1.236 23 L CA -1.038 53.330 54.840 -0.787 0.000 0.823 23 L CB -0.077 41.277 42.059 -1.174 0.000 1.098 23 L HN 0.380 nan 8.230 nan 0.000 0.500 24 P HA 0.073 nan 4.420 nan 0.000 0.255 24 P C -1.339 175.749 177.300 -0.353 0.000 1.248 24 P CA 0.510 63.354 63.100 -0.428 0.000 0.807 24 P CB 0.289 31.843 31.700 -0.243 0.000 1.150 25 Y N -3.232 116.970 120.300 -0.163 0.000 2.655 25 Y HA 0.764 5.314 4.550 0.001 0.000 0.336 25 Y C -0.298 175.449 175.900 -0.255 0.000 1.154 25 Y CA -3.140 54.869 58.100 -0.152 0.000 1.055 25 Y CB 0.064 38.473 38.460 -0.084 0.000 1.295 25 Y HN -0.217 nan 8.280 nan 0.000 0.465 26 A N 0.399 123.243 122.820 0.040 0.000 2.483 26 A HA 0.195 4.515 4.320 0.001 0.000 0.238 26 A C -0.016 177.561 177.584 -0.011 0.000 1.070 26 A CA -0.184 51.807 52.037 -0.077 0.000 0.770 26 A CB -0.346 18.656 19.000 0.003 0.000 1.008 26 A HN 0.818 nan 8.150 nan 0.000 0.497 27 Y N 1.032 121.354 120.300 0.037 0.000 2.384 27 Y HA -0.184 4.367 4.550 0.001 0.000 0.289 27 Y C 2.217 178.166 175.900 0.081 0.000 1.152 27 Y CA 1.948 60.073 58.100 0.042 0.000 1.258 27 Y CB -0.186 38.278 38.460 0.005 0.000 0.979 27 Y HN 0.846 nan 8.280 nan 0.000 0.549 28 N N -0.493 118.324 118.700 0.195 0.000 2.230 28 N HA 0.136 4.876 4.740 0.001 0.000 0.202 28 N C 1.428 176.991 175.510 0.089 0.000 1.119 28 N CA 0.705 53.836 53.050 0.135 0.000 0.851 28 N CB -0.215 38.333 38.487 0.101 0.000 0.990 28 N HN 0.167 nan 8.380 nan 0.000 0.497 29 A N 1.070 123.940 122.820 0.084 0.000 1.972 29 A HA 0.036 4.356 4.320 0.001 0.000 0.219 29 A C 2.009 179.570 177.584 -0.039 0.000 1.169 29 A CA 0.726 52.773 52.037 0.018 0.000 0.635 29 A CB -0.443 18.573 19.000 0.026 0.000 0.810 29 A HN 0.325 nan 8.150 nan 0.000 0.446 30 L N -0.046 121.165 121.223 -0.020 0.000 2.611 30 L HA 0.119 4.460 4.340 0.001 0.000 0.229 30 L C 0.114 177.059 176.870 0.126 0.000 1.137 30 L CA -0.297 54.562 54.840 0.031 0.000 0.901 30 L CB -0.349 41.730 42.059 0.034 0.000 1.098 30 L HN 0.395 nan 8.230 nan 0.000 0.456 31 E N 2.148 122.383 120.200 0.060 0.000 2.390 31 E HA 0.040 4.391 4.350 0.001 0.000 0.261 31 E C -1.480 175.014 176.600 -0.176 0.000 1.076 31 E CA -1.359 55.033 56.400 -0.014 0.000 0.905 31 E CB 0.603 30.305 29.700 0.004 0.000 0.984 31 E HN -0.005 nan 8.360 nan 0.000 0.427 32 P HA -0.015 nan 4.420 nan 0.000 0.256 32 P C -0.066 177.052 177.300 -0.304 0.000 1.384 32 P CA 0.497 63.401 63.100 -0.328 0.000 0.879 32 P CB 0.092 31.599 31.700 -0.321 0.000 1.403 33 Y N 0.593 121.003 120.300 0.183 0.000 2.314 33 Y HA 0.188 4.739 4.550 0.001 0.000 0.294 33 Y C 1.593 177.744 175.900 0.418 0.000 1.119 33 Y CA 0.529 58.797 58.100 0.281 0.000 1.179 33 Y CB -0.023 38.556 38.460 0.197 0.000 1.025 33 Y HN -0.122 nan 8.280 nan 0.000 0.541 34 I N 0.120 120.955 120.570 0.442 0.000 2.548 34 I HA 0.180 4.351 4.170 0.001 0.000 0.287 34 I C -0.331 175.973 176.117 0.313 0.000 1.103 34 I CA -1.076 60.506 61.300 0.469 0.000 1.049 34 I CB 1.729 40.045 38.000 0.526 0.000 1.232 34 I HN -0.118 nan 8.210 nan 0.000 0.429 35 S N 4.303 120.165 115.700 0.271 0.000 2.563 35 S HA 0.211 4.682 4.470 0.001 0.000 0.284 35 S C 1.324 176.040 174.600 0.195 0.000 1.331 35 S CA 0.131 58.441 58.200 0.183 0.000 1.047 35 S CB 1.580 64.865 63.200 0.141 0.000 0.859 35 S HN 0.771 nan 8.310 nan 0.000 0.514 36 A N 1.864 124.774 122.820 0.150 0.000 1.972 36 A HA -0.116 4.205 4.320 0.001 0.000 0.219 36 A C 2.147 179.802 177.584 0.118 0.000 1.169 36 A CA 1.707 53.839 52.037 0.158 0.000 0.635 36 A CB -1.057 18.018 19.000 0.126 0.000 0.810 36 A HN 1.049 nan 8.150 nan 0.000 0.446 37 E N -0.307 119.950 120.200 0.096 0.000 2.072 37 E HA -0.081 4.270 4.350 0.001 0.000 0.191 37 E C 0.788 177.452 176.600 0.106 0.000 0.985 37 E CA 0.290 56.729 56.400 0.066 0.000 0.801 37 E CB -0.199 29.538 29.700 0.061 0.000 0.750 37 E HN 0.650 nan 8.360 nan 0.000 0.452 41 L N 0.778 122.011 121.223 0.016 0.000 2.017 41 L HA -0.155 4.186 4.340 0.001 0.000 0.208 41 L C 2.271 179.275 176.870 0.223 0.000 1.073 41 L CA 2.018 56.896 54.840 0.063 0.000 0.745 41 L CB -0.536 41.592 42.059 0.114 0.000 0.894 41 L HN 0.408 nan 8.230 nan 0.000 0.432 42 H N -1.579 117.676 119.070 0.309 0.000 2.352 42 H HA -0.245 4.312 4.556 0.001 0.000 0.299 42 H C 2.410 178.020 175.328 0.469 0.000 1.097 42 H CA 1.781 58.129 56.048 0.499 0.000 1.311 42 H CB 0.222 30.409 29.762 0.708 0.000 1.377 42 H HN 0.365 nan 8.280 nan 0.000 0.504 43 H N 0.384 119.622 119.070 0.280 0.000 2.276 43 H HA -0.057 4.499 4.556 0.001 0.000 0.307 43 H C 1.999 177.363 175.328 0.061 0.000 1.061 43 H CA 1.420 57.535 56.048 0.112 0.000 1.336 43 H CB 0.265 29.959 29.762 -0.114 0.000 1.396 43 H HN 0.510 nan 8.280 nan 0.000 0.503 44 Q N -0.120 119.673 119.800 -0.012 0.000 2.297 44 Q HA -0.064 4.277 4.340 0.001 0.000 0.204 44 Q C 1.806 177.705 176.000 -0.168 0.000 0.962 44 Q CA 0.714 56.442 55.803 -0.126 0.000 0.879 44 Q CB 0.497 29.183 28.738 -0.087 0.000 0.947 44 Q HN 0.285 nan 8.270 nan 0.000 0.462 45 K N -0.640 119.655 120.400 -0.175 0.000 2.267 45 K HA 0.098 4.419 4.320 0.001 0.000 0.213 45 K C 1.918 178.268 176.600 -0.417 0.000 1.060 45 K CA 0.608 56.707 56.287 -0.314 0.000 0.935 45 K CB -0.325 31.923 32.500 -0.421 0.000 1.096 45 K HN 0.204 nan 8.250 nan 0.000 0.468 46 H N 0.440 119.371 119.070 -0.231 0.000 2.276 46 H HA -0.073 4.484 4.556 0.001 0.000 0.301 46 H C 2.206 177.172 175.328 -0.603 0.000 1.073 46 H CA 1.650 57.418 56.048 -0.467 0.000 1.311 46 H CB -0.366 29.125 29.762 -0.452 0.000 1.379 46 H HN 0.432 nan 8.280 nan 0.000 0.494 47 H N 0.437 119.365 119.070 -0.236 0.000 2.353 47 H HA -0.171 4.386 4.556 0.001 0.000 0.300 47 H C 2.462 177.661 175.328 -0.214 0.000 1.090 47 H CA 1.259 57.193 56.048 -0.190 0.000 1.327 47 H CB 0.422 30.236 29.762 0.087 0.000 1.383 47 H HN 0.166 nan 8.280 nan 0.000 0.508 48 Q N 0.417 120.112 119.800 -0.174 0.000 2.170 48 Q HA -0.071 4.270 4.340 0.001 0.000 0.203 48 Q C 2.431 178.296 176.000 -0.224 0.000 0.976 48 Q CA 1.658 57.321 55.803 -0.233 0.000 0.858 48 Q CB -0.603 27.994 28.738 -0.237 0.000 0.907 48 Q HN 0.563 nan 8.270 nan 0.000 0.433 49 G N -1.195 107.411 108.800 -0.323 0.000 2.408 49 G HA2 -0.230 3.730 3.960 0.001 0.000 0.217 49 G HA3 -0.230 3.730 3.960 0.001 0.000 0.217 49 G C 0.772 175.544 174.900 -0.214 0.000 1.150 49 G CA 0.842 45.759 45.100 -0.305 0.000 0.776 49 G HN 0.390 nan 8.290 nan 0.000 0.542 50 Y N 0.568 120.895 120.300 0.045 0.000 2.263 50 Y HA 0.013 4.563 4.550 0.001 0.000 0.292 50 Y C 2.937 178.806 175.900 -0.051 0.000 1.130 50 Y CA -0.096 58.062 58.100 0.096 0.000 1.179 50 Y CB -0.999 37.481 38.460 0.033 0.000 0.998 50 Y HN 0.030 nan 8.280 nan 0.000 0.532 51 V N 0.838 120.754 119.914 0.004 0.000 2.287 51 V HA -0.322 3.798 4.120 0.001 0.000 0.248 51 V C 2.015 178.039 176.094 -0.116 0.000 1.053 51 V CA 2.174 64.374 62.300 -0.167 0.000 1.027 51 V CB -0.604 31.055 31.823 -0.272 0.000 0.646 51 V HN 0.439 nan 8.190 nan 0.000 0.447 52 N N 0.889 119.510 118.700 -0.132 0.000 2.120 52 N HA -0.122 4.619 4.740 0.001 0.000 0.188 52 N C 1.882 177.286 175.510 -0.178 0.000 1.024 52 N CA 1.652 54.625 53.050 -0.128 0.000 0.852 52 N CB -0.853 37.556 38.487 -0.130 0.000 1.003 52 N HN 0.525 nan 8.380 nan 0.000 0.424 53 G N 0.509 109.095 108.800 -0.357 0.000 2.422 53 G HA2 -0.143 3.817 3.960 0.001 0.000 0.218 53 G HA3 -0.143 3.817 3.960 0.001 0.000 0.218 53 G C 1.661 176.383 174.900 -0.297 0.000 1.146 53 G CA 1.136 45.762 45.100 -0.791 0.000 0.769 53 G HN 0.464 nan 8.290 nan 0.000 0.547 54 A N 1.349 124.123 122.820 -0.077 0.000 1.873 54 A HA -0.063 4.258 4.320 0.001 0.000 0.215 54 A C 2.275 179.914 177.584 0.093 0.000 1.186 54 A CA 1.773 53.846 52.037 0.060 0.000 0.616 54 A CB -0.443 18.534 19.000 -0.039 0.000 0.823 54 A HN 0.328 nan 8.150 nan 0.000 0.442 55 N N 0.585 119.329 118.700 0.074 0.000 2.223 55 N HA -0.099 4.642 4.740 0.001 0.000 0.185 55 N C 1.820 177.360 175.510 0.051 0.000 1.016 55 N CA 1.439 54.540 53.050 0.086 0.000 0.863 55 N CB -0.535 37.981 38.487 0.049 0.000 0.983 55 N HN 0.491 nan 8.380 nan 0.000 0.429 56 A N 1.050 123.878 122.820 0.014 0.000 1.873 56 A HA 0.053 4.374 4.320 0.001 0.000 0.215 56 A C 2.386 180.002 177.584 0.053 0.000 1.186 56 A CA 1.873 53.920 52.037 0.017 0.000 0.616 56 A CB -0.870 18.121 19.000 -0.015 0.000 0.823 56 A HN 0.298 nan 8.150 nan 0.000 0.442 57 A N -0.416 122.452 122.820 0.079 0.000 1.902 57 A HA -0.035 4.285 4.320 0.001 0.000 0.217 57 A C 2.178 179.822 177.584 0.100 0.000 1.181 57 A CA 1.489 53.588 52.037 0.104 0.000 0.623 57 A CB -0.604 18.483 19.000 0.146 0.000 0.818 57 A HN 0.465 nan 8.150 nan 0.000 0.443 58 L N -0.943 120.346 121.223 0.111 0.000 2.083 58 L HA -0.173 4.168 4.340 0.001 0.000 0.209 58 L C 2.636 179.561 176.870 0.093 0.000 1.083 58 L CA 1.561 56.470 54.840 0.115 0.000 0.752 58 L CB -0.320 41.823 42.059 0.141 0.000 0.899 58 L HN 0.403 nan 8.230 nan 0.000 0.433 59 E N 0.657 120.902 120.200 0.075 0.000 2.150 59 E HA -0.195 4.156 4.350 0.001 0.000 0.193 59 E C 2.021 178.664 176.600 0.072 0.000 0.985 59 E CA 1.370 57.807 56.400 0.061 0.000 0.814 59 E CB 0.076 29.803 29.700 0.044 0.000 0.752 59 E HN 0.311 nan 8.360 nan 0.000 0.466 60 K N -0.291 120.156 120.400 0.079 0.000 2.103 60 K HA -0.016 4.304 4.320 0.001 0.000 0.204 60 K C 2.208 178.888 176.600 0.133 0.000 1.052 60 K CA 1.063 57.403 56.287 0.088 0.000 0.945 60 K CB -0.112 32.429 32.500 0.068 0.000 0.722 60 K HN 0.174 nan 8.250 nan 0.000 0.443 61 L N 0.975 122.280 121.223 0.136 0.000 2.093 61 L HA -0.141 4.200 4.340 0.001 0.000 0.208 61 L C 2.596 179.592 176.870 0.211 0.000 1.085 61 L CA 1.121 56.082 54.840 0.201 0.000 0.755 61 L CB -0.291 41.862 42.059 0.157 0.000 0.904 61 L HN 0.285 nan 8.230 nan 0.000 0.435 62 E N 0.701 120.980 120.200 0.131 0.000 2.072 62 E HA -0.222 4.129 4.350 0.001 0.000 0.191 62 E C 2.040 178.684 176.600 0.072 0.000 0.985 62 E CA 1.098 57.550 56.400 0.086 0.000 0.801 62 E CB 0.190 29.926 29.700 0.059 0.000 0.750 62 E HN 0.381 nan 8.360 nan 0.000 0.452 63 K N -0.379 120.077 120.400 0.094 0.000 2.288 63 K HA -0.106 4.215 4.320 0.001 0.000 0.201 63 K C 1.885 178.549 176.600 0.106 0.000 1.048 63 K CA 0.841 57.176 56.287 0.080 0.000 0.956 63 K CB -0.110 32.439 32.500 0.082 0.000 0.746 63 K HN 0.177 nan 8.250 nan 0.000 0.461 64 F N 1.804 121.766 119.950 0.020 0.000 2.219 64 F HA 0.002 4.529 4.527 0.001 0.000 0.294 64 F C 1.919 177.730 175.800 0.018 0.000 1.086 64 F CA 0.941 58.953 58.000 0.020 0.000 1.330 64 F CB 0.018 39.032 39.000 0.024 0.000 1.047 64 F HN -0.239 nan 8.300 nan 0.000 0.495 65 R N 0.578 120.954 120.500 -0.206 0.000 2.120 65 R HA -0.089 4.251 4.340 0.001 0.000 0.234 65 R C 1.880 178.045 176.300 -0.225 0.000 1.123 65 R CA 1.443 57.369 56.100 -0.290 0.000 0.975 65 R CB -0.318 29.950 30.300 -0.055 0.000 0.866 65 R HN 0.287 nan 8.270 nan 0.000 0.446 66 K N -0.353 119.970 120.400 -0.127 0.000 2.525 66 K HA 0.043 4.364 4.320 0.001 0.000 0.192 66 K C 0.891 177.427 176.600 -0.107 0.000 1.029 66 K CA 0.562 56.796 56.287 -0.087 0.000 1.029 66 K CB 0.424 32.901 32.500 -0.037 0.000 0.814 66 K HN 0.377 nan 8.250 nan 0.000 0.503 67 G N 2.014 110.707 108.800 -0.178 0.000 2.166 67 G HA2 -0.312 3.649 3.960 0.001 0.000 0.260 67 G HA3 -0.312 3.649 3.960 0.001 0.000 0.260 67 G C 0.364 175.231 174.900 -0.055 0.000 0.986 67 G CA 0.600 45.610 45.100 -0.150 0.000 0.683 67 G HN 0.511 nan 8.290 nan 0.000 0.527 68 E N -0.106 120.079 120.200 -0.026 0.000 2.489 68 E HA 0.489 4.840 4.350 0.001 0.000 0.193 68 E C 0.922 177.546 176.600 0.040 0.000 1.057 68 E CA 0.618 57.023 56.400 0.008 0.000 0.866 68 E CB 0.283 29.989 29.700 0.010 0.000 0.916 68 E HN 1.185 nan 8.360 nan 0.000 0.500 69 A N 0.549 123.413 122.820 0.074 0.000 2.581 69 A HA 0.253 4.574 4.320 0.001 0.000 0.294 69 A C -0.927 176.791 177.584 0.224 0.000 1.035 69 A CA -0.963 51.144 52.037 0.117 0.000 0.684 69 A CB 1.082 20.145 19.000 0.104 0.000 1.282 69 A HN -0.120 nan 8.150 nan 0.000 0.417 70 Q N -0.123 119.787 119.800 0.183 0.000 2.335 70 Q HA 0.713 5.054 4.340 0.001 0.000 0.180 70 Q C -0.291 175.782 176.000 0.121 0.000 1.101 70 Q CA -0.140 55.789 55.803 0.211 0.000 1.165 70 Q CB 0.935 29.737 28.738 0.106 0.000 1.220 70 Q HN 1.031 nan 8.270 nan 0.000 0.626 71 I N -0.105 120.434 120.570 -0.052 0.000 2.739 71 I HA 0.029 4.199 4.170 0.001 0.000 0.288 71 I C -1.616 174.389 176.117 -0.186 0.000 1.582 71 I CA -0.311 60.879 61.300 -0.183 0.000 1.035 71 I CB 2.115 39.831 38.000 -0.474 0.000 1.432 71 I HN 0.438 nan 8.210 nan 0.000 0.444 72 D N 7.417 127.749 120.400 -0.114 0.000 2.517 72 D HA 0.081 4.722 4.640 0.001 0.000 0.220 72 D C 1.066 177.300 176.300 -0.110 0.000 1.158 72 D CA -0.148 53.800 54.000 -0.086 0.000 0.992 72 D CB 0.753 41.526 40.800 -0.044 0.000 1.058 72 D HN 0.561 nan 8.370 nan 0.000 0.516 73 I N 4.008 124.480 120.570 -0.165 0.000 2.248 73 I HA -0.236 3.935 4.170 0.001 0.000 0.248 73 I C 2.280 178.351 176.117 -0.077 0.000 1.107 73 I CA 1.398 62.600 61.300 -0.164 0.000 1.373 73 I CB -0.193 37.692 38.000 -0.192 0.000 1.055 73 I HN 0.352 nan 8.210 nan 0.000 0.418 74 R N 0.139 120.607 120.500 -0.054 0.000 2.066 74 R HA -0.110 4.230 4.340 0.001 0.000 0.232 74 R C 2.297 178.589 176.300 -0.013 0.000 1.131 74 R CA 1.430 57.514 56.100 -0.026 0.000 0.955 74 R CB -0.420 29.868 30.300 -0.021 0.000 0.851 74 R HN 0.403 nan 8.270 nan 0.000 0.432 75 A N 0.221 123.031 122.820 -0.017 0.000 1.902 75 A HA -0.112 4.209 4.320 0.001 0.000 0.217 75 A C 2.206 179.800 177.584 0.017 0.000 1.181 75 A CA 1.752 53.787 52.037 -0.002 0.000 0.623 75 A CB -0.490 18.507 19.000 -0.006 0.000 0.818 75 A HN 0.244 nan 8.150 nan 0.000 0.443 76 V N -0.054 119.864 119.914 0.007 0.000 2.591 76 V HA -0.136 3.984 4.120 0.001 0.000 0.249 76 V C 2.401 178.526 176.094 0.052 0.000 1.053 76 V CA 1.392 63.712 62.300 0.033 0.000 1.068 76 V CB -0.638 31.191 31.823 0.010 0.000 0.689 76 V HN 0.531 nan 8.190 nan 0.000 0.462 77 L N -0.609 120.631 121.223 0.029 0.000 2.217 77 L HA -0.071 4.270 4.340 0.001 0.000 0.211 77 L C 2.742 179.650 176.870 0.062 0.000 1.107 77 L CA 1.236 56.103 54.840 0.043 0.000 0.783 77 L CB -0.479 41.594 42.059 0.023 0.000 0.919 77 L HN 0.256 nan 8.230 nan 0.000 0.442 78 R N 0.011 120.544 120.500 0.055 0.000 2.062 78 R HA -0.133 4.207 4.340 0.001 0.000 0.229 78 R C 1.884 178.250 176.300 0.109 0.000 1.128 78 R CA 1.429 57.569 56.100 0.066 0.000 0.960 78 R CB -0.180 30.140 30.300 0.032 0.000 0.855 78 R HN 0.257 nan 8.270 nan 0.000 0.432 79 D N 0.739 121.210 120.400 0.117 0.000 2.104 79 D HA -0.181 4.460 4.640 0.001 0.000 0.194 79 D C 1.756 178.223 176.300 0.278 0.000 0.994 79 D CA 0.941 55.062 54.000 0.202 0.000 0.830 79 D CB -0.238 40.690 40.800 0.212 0.000 0.959 79 D HN 0.016 nan 8.370 nan 0.000 0.452 80 L N 0.439 121.782 121.223 0.199 0.000 2.017 80 L HA -0.147 4.194 4.340 0.001 0.000 0.208 80 L C 2.281 179.230 176.870 0.133 0.000 1.073 80 L CA 1.799 56.742 54.840 0.172 0.000 0.745 80 L CB -1.100 41.031 42.059 0.120 0.000 0.894 80 L HN -0.031 nan 8.230 nan 0.000 0.432 81 S N -1.220 114.549 115.700 0.115 0.000 2.359 81 S HA -0.286 4.184 4.470 0.001 0.000 0.224 81 S C 2.082 176.739 174.600 0.096 0.000 1.035 81 S CA 1.725 59.978 58.200 0.088 0.000 1.018 81 S CB -0.772 62.486 63.200 0.096 0.000 0.876 81 S HN 0.528 nan 8.310 nan 0.000 0.448 82 F N 1.596 121.544 119.950 -0.004 0.000 2.069 82 F HA -0.092 4.435 4.527 0.001 0.000 0.298 82 F C 2.133 177.895 175.800 -0.064 0.000 1.113 82 F CA 2.452 60.431 58.000 -0.034 0.000 1.214 82 F CB -0.925 37.997 39.000 -0.130 0.000 0.978 82 F HN 0.389 nan 8.300 nan 0.000 0.474 83 H N -0.890 118.200 119.070 0.034 0.000 2.357 83 H HA -0.111 4.446 4.556 0.001 0.000 0.301 83 H C 1.988 177.220 175.328 -0.160 0.000 1.082 83 H CA 1.429 57.442 56.048 -0.059 0.000 1.342 83 H CB -0.385 29.481 29.762 0.173 0.000 1.389 83 H HN 0.326 nan 8.280 nan 0.000 0.511 84 L N 1.090 122.299 121.223 -0.022 0.000 2.012 84 L HA -0.204 4.137 4.340 0.001 0.000 0.210 84 L C 1.421 178.159 176.870 -0.220 0.000 1.073 84 L CA 1.869 56.608 54.840 -0.169 0.000 0.748 84 L CB -0.623 41.346 42.059 -0.150 0.000 0.891 84 L HN 0.173 nan 8.230 nan 0.000 0.431 85 N N -0.592 117.964 118.700 -0.239 0.000 2.188 85 N HA -0.102 4.639 4.740 0.001 0.000 0.184 85 N C 1.800 177.021 175.510 -0.482 0.000 1.018 85 N CA 1.165 54.027 53.050 -0.313 0.000 0.858 85 N CB -0.503 37.878 38.487 -0.177 0.000 0.989 85 N HN 0.532 nan 8.380 nan 0.000 0.426 86 G N -0.072 108.298 108.800 -0.717 0.000 2.440 86 G HA2 -0.348 3.613 3.960 0.001 0.000 0.218 86 G HA3 -0.348 3.613 3.960 0.001 0.000 0.218 86 G C 1.384 176.034 174.900 -0.416 0.000 1.154 86 G CA 1.330 45.668 45.100 -1.270 0.000 0.767 86 G HN 0.397 nan 8.290 nan 0.000 0.552 87 H N 0.816 119.726 119.070 -0.266 0.000 2.299 87 H HA 0.087 4.644 4.556 0.001 0.000 0.302 87 H C 2.545 177.807 175.328 -0.111 0.000 1.078 87 H CA 1.490 57.515 56.048 -0.037 0.000 1.323 87 H CB -0.398 29.377 29.762 0.022 0.000 1.381 87 H HN 0.314 nan 8.280 nan 0.000 0.498 88 I N 0.092 120.454 120.570 -0.346 0.000 2.118 88 I HA -0.315 3.856 4.170 0.001 0.000 0.241 88 I C 2.433 178.301 176.117 -0.416 0.000 1.070 88 I CA 1.491 62.556 61.300 -0.392 0.000 1.327 88 I CB -0.357 37.442 38.000 -0.335 0.000 1.034 88 I HN 0.261 nan 8.210 nan 0.000 0.405 89 L N -0.572 120.314 121.223 -0.562 0.000 2.131 89 L HA -0.231 4.110 4.340 0.001 0.000 0.210 89 L C 2.451 178.879 176.870 -0.737 0.000 1.092 89 L CA 1.402 55.727 54.840 -0.858 0.000 0.759 89 L CB -0.789 40.332 42.059 -1.564 0.000 0.903 89 L HN 0.323 nan 8.230 nan 0.000 0.435 90 H N -1.480 117.268 119.070 -0.536 0.000 2.470 90 H HA -0.030 4.527 4.556 0.001 0.000 0.289 90 H C 2.482 177.501 175.328 -0.515 0.000 1.033 90 H CA 1.112 56.809 56.048 -0.585 0.000 1.331 90 H CB 0.238 29.436 29.762 -0.940 0.000 1.414 90 H HN 0.150 nan 8.280 nan 0.000 0.545 91 S N -0.194 115.429 115.700 -0.129 0.000 2.423 91 S HA -0.077 4.394 4.470 0.001 0.000 0.231 91 S C 1.991 176.607 174.600 0.026 0.000 1.014 91 S CA 0.948 59.207 58.200 0.098 0.000 0.965 91 S CB -0.002 63.174 63.200 -0.040 0.000 0.785 91 S HN 0.343 nan 8.310 nan 0.000 0.495 92 I N -0.119 120.399 120.570 -0.087 0.000 2.480 92 I HA -0.036 4.134 4.170 0.001 0.000 0.251 92 I C 2.020 178.163 176.117 0.043 0.000 1.124 92 I CA 0.574 61.856 61.300 -0.029 0.000 1.444 92 I CB -0.262 37.688 38.000 -0.083 0.000 1.098 92 I HN 0.187 nan 8.210 nan 0.000 0.428 93 F N 1.535 121.345 119.950 -0.233 0.000 2.091 93 F HA -0.249 4.278 4.527 0.001 0.000 0.299 93 F C 2.039 177.831 175.800 -0.013 0.000 1.103 93 F CA 1.528 59.417 58.000 -0.185 0.000 1.228 93 F CB -0.653 38.086 39.000 -0.435 0.000 0.984 93 F HN 0.037 nan 8.300 nan 0.000 0.477 94 W N 1.426 122.833 121.300 0.178 0.000 2.353 94 W HA -0.139 4.521 4.660 0.001 0.000 0.319 94 W C -0.087 176.498 176.519 0.109 0.000 1.207 94 W CA 0.841 58.235 57.345 0.082 0.000 1.291 94 W CB -2.312 27.194 29.460 0.078 0.000 1.159 94 W HN 0.006 nan 8.180 nan 0.000 0.478 95 P HA -0.142 nan 4.420 nan 0.000 0.222 95 P C -0.053 177.328 177.300 0.135 0.000 1.147 95 P CA 1.263 64.480 63.100 0.195 0.000 0.790 95 P CB -0.301 31.478 31.700 0.131 0.000 0.780 99 P HA 0.313 nan 4.420 nan 0.000 0.266 99 P C -2.490 174.783 177.300 -0.044 0.000 1.195 99 P CA -0.368 62.663 63.100 -0.114 0.000 0.768 99 P CB -0.256 31.409 31.700 -0.059 0.000 0.838 100 P HA -0.031 nan 4.420 nan 0.000 0.264 100 P C 1.054 178.367 177.300 0.022 0.000 1.179 100 P CA 1.712 64.834 63.100 0.037 0.000 0.763 100 P CB 0.084 31.873 31.700 0.148 0.000 0.806 101 G N 2.764 111.572 108.800 0.012 0.000 4.244 101 G HA2 -0.292 3.669 3.960 0.001 0.000 0.222 101 G HA3 -0.292 3.669 3.960 0.001 0.000 0.222 101 G C 1.259 176.162 174.900 0.006 0.000 1.665 101 G CA 0.367 45.475 45.100 0.013 0.000 1.315 101 G HN 0.589 nan 8.290 nan 0.000 0.637 102 K N 1.974 122.375 120.400 0.002 0.000 2.283 102 K HA 0.287 4.608 4.320 0.001 0.000 0.202 102 K C 1.189 177.783 176.600 -0.009 0.000 1.048 102 K CA 1.406 57.695 56.287 0.003 0.000 0.948 102 K CB -0.366 32.138 32.500 0.006 0.000 0.742 102 K HN 0.784 nan 8.250 nan 0.000 0.458 103 G N -0.689 108.092 108.800 -0.033 0.000 2.481 103 G HA2 0.566 4.527 3.960 0.001 0.000 0.315 103 G HA3 0.566 4.527 3.960 0.001 0.000 0.315 103 G C -0.508 174.358 174.900 -0.057 0.000 1.231 103 G CA -0.265 44.790 45.100 -0.074 0.000 0.968 103 G HN 0.416 nan 8.290 nan 0.000 0.482 104 G N -0.758 108.011 108.800 -0.051 0.000 2.526 104 G HA2 0.543 4.504 3.960 0.001 0.000 0.250 104 G HA3 0.543 4.504 3.960 0.001 0.000 0.250 104 G C 0.798 175.786 174.900 0.148 0.000 1.289 104 G CA 0.620 45.725 45.100 0.009 0.000 0.947 104 G HN 2.844 nan 8.290 nan 0.000 0.517 105 G N -0.871 107.991 108.800 0.104 0.000 2.641 105 G HA2 0.056 4.016 3.960 0.001 0.000 0.254 105 G HA3 0.056 4.016 3.960 0.001 0.000 0.254 105 G C 0.115 174.977 174.900 -0.062 0.000 1.315 105 G CA 0.944 46.064 45.100 0.034 0.000 0.907 105 G HN 1.275 nan 8.290 nan 0.000 0.572 106 K N 1.446 121.630 120.400 -0.359 0.000 2.106 106 K HA 0.550 4.871 4.320 0.001 0.000 0.246 106 K C -1.891 174.026 176.600 -1.137 0.000 0.987 106 K CA -1.162 54.535 56.287 -0.983 0.000 0.904 106 K CB 1.460 33.473 32.500 -0.813 0.000 1.071 106 K HN 0.492 nan 8.250 nan 0.000 0.453 107 P HA 0.195 nan 4.420 nan 0.000 0.276 107 P C -0.601 176.318 177.300 -0.635 0.000 1.252 107 P CA -0.365 61.975 63.100 -1.268 0.000 0.802 107 P CB 1.241 31.921 31.700 -1.699 0.000 1.035 108 G N -1.679 106.908 108.800 -0.356 0.000 2.949 108 G HA2 0.636 4.597 3.960 0.001 0.000 0.285 108 G HA3 0.636 4.597 3.960 0.001 0.000 0.285 108 G C -0.137 174.679 174.900 -0.141 0.000 1.395 108 G CA -0.290 44.676 45.100 -0.224 0.000 0.901 108 G HN 0.796 nan 8.290 nan 0.000 0.519 109 G N -0.223 108.517 108.800 -0.100 0.000 2.539 109 G HA2 -0.233 3.727 3.960 0.001 0.000 0.256 109 G HA3 -0.233 3.727 3.960 0.001 0.000 0.256 109 G C 1.039 175.907 174.900 -0.054 0.000 1.233 109 G CA 0.545 45.608 45.100 -0.061 0.000 0.936 109 G HN 0.744 nan 8.290 nan 0.000 0.571 110 K N -0.611 119.773 120.400 -0.026 0.000 2.148 110 K HA 0.026 4.347 4.320 0.001 0.000 0.204 110 K C 2.567 179.171 176.600 0.007 0.000 1.050 110 K CA 1.451 57.734 56.287 -0.008 0.000 0.942 110 K CB -0.250 32.253 32.500 0.004 0.000 0.724 110 K HN 0.432 nan 8.250 nan 0.000 0.446 111 I N 1.363 121.934 120.570 0.003 0.000 2.252 111 I HA -0.176 3.995 4.170 0.001 0.000 0.245 111 I C 2.035 178.105 176.117 -0.080 0.000 1.102 111 I CA 1.141 62.451 61.300 0.017 0.000 1.385 111 I CB -0.401 37.645 38.000 0.076 0.000 1.064 111 I HN 0.068 nan 8.210 nan 0.000 0.414 112 A N -0.101 122.619 122.820 -0.166 0.000 1.902 112 A HA -0.217 4.103 4.320 0.001 0.000 0.217 112 A C 2.064 179.574 177.584 -0.124 0.000 1.181 112 A CA 2.096 53.987 52.037 -0.243 0.000 0.623 112 A CB -0.901 17.930 19.000 -0.280 0.000 0.818 112 A HN 0.480 nan 8.150 nan 0.000 0.443 113 D N 0.119 120.473 120.400 -0.077 0.000 2.084 113 D HA -0.100 4.541 4.640 0.001 0.000 0.196 113 D C 1.980 178.268 176.300 -0.020 0.000 0.985 113 D CA 1.182 55.152 54.000 -0.050 0.000 0.826 113 D CB -0.373 40.400 40.800 -0.046 0.000 0.978 113 D HN 0.440 nan 8.370 nan 0.000 0.456 114 L N 0.610 121.854 121.223 0.034 0.000 2.191 114 L HA -0.096 4.245 4.340 0.001 0.000 0.212 114 L C 2.500 179.531 176.870 0.268 0.000 1.103 114 L CA 0.458 55.377 54.840 0.132 0.000 0.769 114 L CB -0.216 42.010 42.059 0.278 0.000 0.908 114 L HN 0.025 nan 8.230 nan 0.000 0.438 115 I N -0.068 120.616 120.570 0.190 0.000 2.439 115 I HA -0.226 3.945 4.170 0.001 0.000 0.251 115 I C 2.051 178.370 176.117 0.337 0.000 1.139 115 I CA 0.889 62.354 61.300 0.275 0.000 1.438 115 I CB -0.207 37.735 38.000 -0.096 0.000 1.085 115 I HN 0.374 nan 8.210 nan 0.000 0.427 116 N N 0.789 119.574 118.700 0.141 0.000 2.290 116 N HA -0.148 4.593 4.740 0.001 0.000 0.179 116 N C 1.755 177.293 175.510 0.046 0.000 1.016 116 N CA 0.812 53.925 53.050 0.105 0.000 0.871 116 N CB -0.187 38.314 38.487 0.023 0.000 0.987 116 N HN 0.329 nan 8.380 nan 0.000 0.431 117 K N 0.175 120.535 120.400 -0.067 0.000 2.063 117 K HA -0.081 4.240 4.320 0.001 0.000 0.208 117 K C 0.989 177.368 176.600 -0.368 0.000 1.048 117 K CA 1.276 57.384 56.287 -0.299 0.000 0.928 117 K CB -0.043 32.121 32.500 -0.560 0.000 0.713 117 K HN 0.015 nan 8.250 nan 0.000 0.442 118 F N -1.294 118.682 119.950 0.044 0.000 2.714 118 F HA 0.177 4.705 4.527 0.001 0.000 0.294 118 F C 1.054 176.619 175.800 -0.391 0.000 1.120 118 F CA 0.119 58.015 58.000 -0.173 0.000 1.398 118 F CB 0.373 39.224 39.000 -0.249 0.000 1.120 118 F HN -0.066 nan 8.300 nan 0.000 0.589 119 F N -1.310 118.799 119.950 0.266 0.000 2.728 119 F HA 0.446 4.974 4.527 0.001 0.000 0.314 119 F C 1.927 177.810 175.800 0.138 0.000 1.094 119 F CA 0.396 58.531 58.000 0.225 0.000 1.217 119 F CB 0.305 39.491 39.000 0.310 0.000 1.056 119 F HN 0.008 nan 8.300 nan 0.000 0.577 120 G N 0.626 109.565 108.800 0.232 0.000 2.383 120 G HA2 -0.240 3.720 3.960 0.001 0.000 0.229 120 G HA3 -0.240 3.720 3.960 0.001 0.000 0.229 120 G C 0.305 175.283 174.900 0.131 0.000 1.089 120 G CA 0.260 45.440 45.100 0.133 0.000 0.640 120 G HN 0.830 nan 8.290 nan 0.000 0.510 121 S N -1.551 114.264 115.700 0.192 0.000 2.578 121 S HA 0.575 5.046 4.470 0.001 0.000 0.272 121 S C 0.203 174.923 174.600 0.200 0.000 1.145 121 S CA 0.401 58.691 58.200 0.150 0.000 0.835 121 S CB 0.922 64.178 63.200 0.093 0.000 1.104 121 S HN 1.329 nan 8.310 nan 0.000 0.458 122 F N 2.025 121.964 119.950 -0.018 0.000 2.202 122 F HA 0.035 4.562 4.527 0.001 0.000 0.301 122 F C 1.832 177.629 175.800 -0.005 0.000 1.082 122 F CA 2.076 60.042 58.000 -0.058 0.000 1.313 122 F CB -0.512 38.365 39.000 -0.204 0.000 1.024 122 F HN 0.770 nan 8.300 nan 0.000 0.495 123 E N 0.323 120.466 120.200 -0.094 0.000 2.077 123 E HA -0.207 4.143 4.350 0.001 0.000 0.193 123 E C 2.063 178.564 176.600 -0.165 0.000 0.989 123 E CA 1.493 57.767 56.400 -0.209 0.000 0.800 123 E CB -0.367 29.283 29.700 -0.082 0.000 0.746 123 E HN 0.207 nan 8.360 nan 0.000 0.452 124 K N 0.351 120.744 120.400 -0.011 0.000 2.097 124 K HA -0.090 4.230 4.320 0.001 0.000 0.205 124 K C 1.802 178.433 176.600 0.052 0.000 1.050 124 K CA 0.887 57.211 56.287 0.062 0.000 0.938 124 K CB -0.553 32.053 32.500 0.177 0.000 0.718 124 K HN 0.187 nan 8.250 nan 0.000 0.442 125 F N 1.454 121.320 119.950 -0.140 0.000 2.075 125 F HA -0.111 4.417 4.527 0.001 0.000 0.297 125 F C 2.007 177.639 175.800 -0.280 0.000 1.113 125 F CA 2.065 59.813 58.000 -0.421 0.000 1.218 125 F CB -0.398 38.291 39.000 -0.520 0.000 0.984 125 F HN 0.046 nan 8.300 nan 0.000 0.472 126 K N 0.374 120.406 120.400 -0.613 0.000 2.152 126 K HA -0.268 4.053 4.320 0.001 0.000 0.206 126 K C 2.258 178.647 176.600 -0.351 0.000 1.048 126 K CA 1.807 57.614 56.287 -0.800 0.000 0.933 126 K CB -0.386 31.363 32.500 -1.251 0.000 0.721 126 K HN 0.579 nan 8.250 nan 0.000 0.447 127 E N 0.564 120.613 120.200 -0.252 0.000 2.047 127 E HA -0.238 4.112 4.350 0.001 0.000 0.191 127 E C 1.920 178.492 176.600 -0.047 0.000 0.987 127 E CA 1.265 57.601 56.400 -0.106 0.000 0.799 127 E CB 0.019 29.680 29.700 -0.065 0.000 0.752 127 E HN 0.383 nan 8.360 nan 0.000 0.449 128 E N -0.532 119.637 120.200 -0.051 0.000 2.077 128 E HA -0.192 4.158 4.350 0.001 0.000 0.193 128 E C 1.911 178.496 176.600 -0.025 0.000 0.989 128 E CA 1.021 57.425 56.400 0.007 0.000 0.800 128 E CB -0.204 29.577 29.700 0.134 0.000 0.746 128 E HN 0.277 nan 8.360 nan 0.000 0.452 129 F N 0.916 120.699 119.950 -0.279 0.000 2.113 129 F HA -0.156 4.372 4.527 0.001 0.000 0.297 129 F C 2.412 178.185 175.800 -0.044 0.000 1.103 129 F CA 1.665 59.542 58.000 -0.205 0.000 1.248 129 F CB -0.273 38.495 39.000 -0.387 0.000 0.999 129 F HN -0.045 nan 8.300 nan 0.000 0.475 130 S N -0.072 115.830 115.700 0.337 0.000 2.399 130 S HA -0.190 4.281 4.470 0.001 0.000 0.231 130 S C 1.864 176.474 174.600 0.018 0.000 1.022 130 S CA 1.022 59.374 58.200 0.253 0.000 0.983 130 S CB -0.307 63.111 63.200 0.365 0.000 0.803 130 S HN 0.424 nan 8.310 nan 0.000 0.480 131 Q N 1.036 120.830 119.800 -0.010 0.000 2.123 131 Q HA 0.126 4.466 4.340 0.001 0.000 0.199 131 Q C 2.502 178.442 176.000 -0.099 0.000 0.966 131 Q CA 1.325 57.100 55.803 -0.046 0.000 0.845 131 Q CB -0.745 27.977 28.738 -0.027 0.000 0.907 131 Q HN 0.566 nan 8.270 nan 0.000 0.439 132 A N 0.991 123.723 122.820 -0.148 0.000 1.902 132 A HA -0.078 4.242 4.320 0.001 0.000 0.217 132 A C 2.300 179.736 177.584 -0.247 0.000 1.181 132 A CA 1.904 53.823 52.037 -0.196 0.000 0.623 132 A CB -0.628 18.220 19.000 -0.253 0.000 0.818 132 A HN 0.350 nan 8.150 nan 0.000 0.443 133 A N -0.111 122.511 122.820 -0.329 0.000 1.873 133 A HA -0.134 4.186 4.320 0.001 0.000 0.215 133 A C 2.092 179.548 177.584 -0.215 0.000 1.186 133 A CA 1.754 53.594 52.037 -0.328 0.000 0.616 133 A CB -0.419 18.334 19.000 -0.411 0.000 0.823 133 A HN 0.528 nan 8.150 nan 0.000 0.442 134 K N -0.136 120.166 120.400 -0.163 0.000 2.211 134 K HA -0.023 4.298 4.320 0.001 0.000 0.203 134 K C 0.684 177.218 176.600 -0.109 0.000 1.050 134 K CA 1.090 57.302 56.287 -0.126 0.000 0.945 134 K CB -0.077 32.371 32.500 -0.086 0.000 0.732 134 K HN 0.373 nan 8.250 nan 0.000 0.451 135 N N 0.940 119.574 118.700 -0.111 0.000 2.276 135 N HA 0.034 4.775 4.740 0.001 0.000 0.212 135 N C -0.729 174.716 175.510 -0.108 0.000 1.127 135 N CA 0.088 53.081 53.050 -0.095 0.000 0.834 135 N CB 0.750 39.189 38.487 -0.079 0.000 1.014 135 N HN -0.110 nan 8.380 nan 0.000 0.491 136 V N 1.686 121.521 119.914 -0.132 0.000 2.529 136 V HA -0.025 4.096 4.120 0.001 0.000 0.292 136 V C 0.824 176.835 176.094 -0.139 0.000 1.028 136 V CA -0.103 62.110 62.300 -0.144 0.000 1.074 136 V CB 0.792 32.511 31.823 -0.174 0.000 0.958 136 V HN 0.198 nan 8.190 nan 0.000 0.481 137 E N 4.502 124.623 120.200 -0.131 0.000 2.180 137 E HA 0.479 4.830 4.350 0.001 0.000 0.283 137 E C 0.720 177.219 176.600 -0.169 0.000 1.061 137 E CA 0.710 57.034 56.400 -0.126 0.000 0.861 137 E CB 0.413 30.051 29.700 -0.103 0.000 1.056 137 E HN 0.977 nan 8.360 nan 0.000 0.407 138 G N 2.219 110.912 108.800 -0.178 0.000 2.542 138 G HA2 -0.261 3.700 3.960 0.001 0.000 0.235 138 G HA3 -0.261 3.700 3.960 0.001 0.000 0.235 138 G C -0.179 174.505 174.900 -0.358 0.000 1.286 138 G CA -0.356 44.595 45.100 -0.248 0.000 0.904 138 G HN 1.077 nan 8.290 nan 0.000 0.577 139 V N -1.048 118.512 119.914 -0.591 0.000 2.743 139 V HA 0.985 5.106 4.120 0.001 0.000 0.301 139 V C 0.991 176.532 176.094 -0.921 0.000 1.057 139 V CA 0.985 62.708 62.300 -0.961 0.000 1.006 139 V CB 0.827 31.575 31.823 -1.792 0.000 1.024 139 V HN 2.811 nan 8.190 nan 0.000 0.473 140 G N 1.955 110.293 108.800 -0.771 0.000 2.392 140 G HA2 0.459 4.420 3.960 0.001 0.000 0.260 140 G HA3 0.459 4.420 3.960 0.001 0.000 0.260 140 G C -2.272 172.529 174.900 -0.166 0.000 1.226 140 G CA -0.494 44.461 45.100 -0.243 0.000 0.913 140 G HN 0.872 nan 8.290 nan 0.000 0.483 141 W N -0.597 120.626 121.300 -0.129 0.000 3.032 141 W HA 0.813 5.473 4.660 0.001 0.000 0.341 141 W C -0.043 176.309 176.519 -0.279 0.000 1.202 141 W CA -0.403 56.828 57.345 -0.189 0.000 1.132 141 W CB 2.006 31.369 29.460 -0.162 0.000 1.465 141 W HN 1.011 nan 8.180 nan 0.000 0.576 142 A N 2.226 124.966 122.820 -0.132 0.000 2.343 142 A HA 0.924 5.244 4.320 0.001 0.000 0.316 142 A C -1.043 176.369 177.584 -0.288 0.000 1.104 142 A CA -0.776 50.995 52.037 -0.443 0.000 0.768 142 A CB 0.560 18.966 19.000 -0.989 0.000 1.213 142 A HN 0.732 nan 8.150 nan 0.000 0.456 143 I N -0.072 120.426 120.570 -0.121 0.000 2.769 143 I HA 0.771 4.942 4.170 0.001 0.000 0.298 143 I C -1.446 174.863 176.117 0.320 0.000 1.128 143 I CA -1.190 60.215 61.300 0.176 0.000 1.031 143 I CB 2.020 40.077 38.000 0.095 0.000 1.235 143 I HN 0.483 nan 8.210 nan 0.000 0.423 144 L N 6.683 128.201 121.223 0.492 0.000 2.296 144 L HA 0.784 5.124 4.340 0.001 0.000 0.286 144 L C -0.497 176.568 176.870 0.324 0.000 1.023 144 L CA -0.380 54.754 54.840 0.490 0.000 0.812 144 L CB 1.519 43.952 42.059 0.623 0.000 1.223 144 L HN 0.644 nan 8.230 nan 0.000 0.421 145 V N 2.742 122.817 119.914 0.268 0.000 3.001 145 V HA 0.564 4.685 4.120 0.001 0.000 0.314 145 V C -1.227 174.990 176.094 0.206 0.000 1.099 145 V CA -0.927 61.494 62.300 0.202 0.000 0.989 145 V CB 1.544 33.443 31.823 0.127 0.000 1.040 145 V HN 0.756 nan 8.190 nan 0.000 0.434 146 Y N 1.930 122.281 120.300 0.084 0.000 2.341 146 Y HA 0.575 5.126 4.550 0.001 0.000 0.340 146 Y C 0.202 176.116 175.900 0.024 0.000 0.997 146 Y CA -0.477 57.656 58.100 0.055 0.000 1.149 146 Y CB 1.270 39.768 38.460 0.064 0.000 1.171 146 Y HN 0.919 nan 8.280 nan 0.000 0.494 147 E N 8.957 128.807 120.200 -0.583 0.000 2.044 147 E HA 0.224 4.575 4.350 0.001 0.000 0.282 147 E C -2.224 173.938 176.600 -0.730 0.000 1.031 147 E CA -2.376 53.747 56.400 -0.462 0.000 0.824 147 E CB 1.559 31.072 29.700 -0.311 0.000 1.076 147 E HN 0.552 nan 8.360 nan 0.000 0.395 148 P HA -0.123 nan 4.420 nan 0.000 0.222 148 P C 1.272 178.510 177.300 -0.104 0.000 1.147 148 P CA 0.372 63.367 63.100 -0.175 0.000 0.790 148 P CB 0.323 32.050 31.700 0.046 0.000 0.780 149 L N -0.212 120.939 121.223 -0.120 0.000 2.023 149 L HA -0.024 4.317 4.340 0.001 0.000 0.205 149 L C 1.589 178.420 176.870 -0.065 0.000 1.073 149 L CA 2.049 56.849 54.840 -0.066 0.000 0.745 149 L CB -0.752 41.273 42.059 -0.057 0.000 0.900 149 L HN -0.186 nan 8.230 nan 0.000 0.435 150 E N 0.137 120.272 120.200 -0.110 0.000 2.548 150 E HA 0.100 4.451 4.350 0.001 0.000 0.206 150 E C -0.540 176.006 176.600 -0.090 0.000 1.005 150 E CA -0.005 56.350 56.400 -0.075 0.000 0.951 150 E CB 0.141 29.800 29.700 -0.068 0.000 1.035 150 E HN 0.468 nan 8.360 nan 0.000 0.470 151 E N 1.324 121.412 120.200 -0.186 0.000 2.273 151 E HA -0.260 4.090 4.350 0.001 0.000 0.177 151 E C -0.030 176.484 176.600 -0.143 0.000 1.511 151 E CA 0.428 56.718 56.400 -0.183 0.000 0.675 151 E CB -1.780 28.016 29.700 0.160 0.000 1.094 151 E HN 0.419 nan 8.360 nan 0.000 0.348 152 Q N -0.231 119.284 119.800 -0.476 0.000 2.462 152 Q HA 0.681 5.021 4.340 0.001 0.000 0.285 152 Q C -0.885 174.700 176.000 -0.691 0.000 1.035 152 Q CA -1.139 54.154 55.803 -0.850 0.000 0.799 152 Q CB 1.443 29.614 28.738 -0.946 0.000 1.452 152 Q HN 0.209 nan 8.270 nan 0.000 0.404 153 L N 1.874 122.617 121.223 -0.800 0.000 2.371 153 L HA 0.551 4.892 4.340 0.001 0.000 0.272 153 L C -0.465 176.339 176.870 -0.109 0.000 1.124 153 L CA -0.520 54.248 54.840 -0.121 0.000 0.816 153 L CB 0.592 42.844 42.059 0.321 0.000 1.129 153 L HN 0.528 nan 8.230 nan 0.000 0.448 154 L N 3.524 124.818 121.223 0.118 0.000 2.434 154 L HA 0.548 4.888 4.340 0.001 0.000 0.260 154 L C -0.793 176.254 176.870 0.296 0.000 0.983 154 L CA -0.528 54.398 54.840 0.143 0.000 0.820 154 L CB 2.822 44.885 42.059 0.007 0.000 1.361 154 L HN 0.461 nan 8.230 nan 0.000 0.410 155 I N 2.936 123.697 120.570 0.318 0.000 2.392 155 I HA 0.511 4.681 4.170 0.001 0.000 0.295 155 I C -0.664 175.513 176.117 0.100 0.000 0.985 155 I CA -0.450 61.007 61.300 0.261 0.000 1.221 155 I CB 1.648 39.809 38.000 0.269 0.000 1.366 155 I HN 0.328 nan 8.210 nan 0.000 0.467 156 L N 5.441 126.684 121.223 0.034 0.000 2.350 156 L HA 0.506 4.846 4.340 0.001 0.000 0.260 156 L C -0.730 176.082 176.870 -0.097 0.000 1.015 156 L CA -0.838 53.984 54.840 -0.030 0.000 0.821 156 L CB 2.159 44.202 42.059 -0.026 0.000 1.370 156 L HN 0.503 nan 8.230 nan 0.000 0.416 157 Q N 1.887 121.622 119.800 -0.108 0.000 2.274 157 Q HA 0.601 4.941 4.340 0.001 0.000 0.260 157 Q C -1.252 174.668 176.000 -0.133 0.000 0.974 157 Q CA -0.789 54.938 55.803 -0.128 0.000 0.876 157 Q CB 2.901 31.567 28.738 -0.119 0.000 1.297 157 Q HN 0.295 nan 8.270 nan 0.000 0.446 158 I N 2.002 122.506 120.570 -0.108 0.000 2.436 158 I HA 0.317 4.488 4.170 0.001 0.000 0.289 158 I C -0.251 175.846 176.117 -0.033 0.000 1.010 158 I CA -0.524 60.695 61.300 -0.135 0.000 1.098 158 I CB 1.833 39.720 38.000 -0.189 0.000 1.266 158 I HN 0.618 nan 8.210 nan 0.000 0.434 159 E N 5.561 125.724 120.200 -0.062 0.000 2.231 159 E HA 0.411 4.761 4.350 0.001 0.000 0.277 159 E C -0.071 176.533 176.600 0.008 0.000 0.999 159 E CA -0.475 55.880 56.400 -0.075 0.000 0.827 159 E CB 1.535 31.178 29.700 -0.094 0.000 1.101 159 E HN 0.392 nan 8.360 nan 0.000 0.393 160 K N 0.559 120.911 120.400 -0.080 0.000 1.791 160 K HA -0.353 3.968 4.320 0.001 0.000 0.140 160 K C 0.635 177.498 176.600 0.439 0.000 1.312 160 K CA 1.896 58.266 56.287 0.139 0.000 0.382 160 K CB -0.693 31.997 32.500 0.317 0.000 0.635 160 K HN 0.744 nan 8.250 nan 0.000 0.838 161 H N -0.029 119.336 119.070 0.492 0.000 3.241 161 H HA 0.115 4.672 4.556 0.001 0.000 0.260 161 H C 0.942 176.341 175.328 0.118 0.000 1.084 161 H CA 0.380 56.564 56.048 0.227 0.000 1.203 161 H CB 0.319 29.932 29.762 -0.248 0.000 1.524 161 H HN 0.470 nan 8.280 nan 0.000 0.521 162 N N 0.404 119.260 118.700 0.260 0.000 2.170 162 N HA 0.072 4.813 4.740 0.001 0.000 0.222 162 N C -0.156 175.449 175.510 0.157 0.000 1.218 162 N CA -0.028 53.168 53.050 0.244 0.000 0.889 162 N CB 0.536 39.142 38.487 0.199 0.000 1.083 162 N HN 0.176 nan 8.380 nan 0.000 0.520 166 A N 1.543 124.428 122.820 0.109 0.000 2.316 166 A HA 0.620 4.941 4.320 0.001 0.000 0.311 166 A C 0.632 178.238 177.584 0.037 0.000 1.339 166 A CA 0.152 52.217 52.037 0.046 0.000 0.960 166 A CB -0.197 18.813 19.000 0.017 0.000 1.152 166 A HN 0.763 nan 8.150 nan 0.000 0.547 167 A N 3.356 126.193 122.820 0.028 0.000 2.608 167 A HA 0.294 4.615 4.320 0.001 0.000 0.239 167 A C 0.913 178.500 177.584 0.004 0.000 1.018 167 A CA 1.134 53.179 52.037 0.012 0.000 0.766 167 A CB -0.312 18.694 19.000 0.010 0.000 0.928 167 A HN 1.130 nan 8.150 nan 0.000 0.512 168 D N -1.252 119.148 120.400 0.000 0.000 2.495 168 D HA -0.202 4.438 4.640 0.001 0.000 0.175 168 D C 0.599 176.911 176.300 0.019 0.000 1.040 168 D CA 2.148 56.153 54.000 0.008 0.000 1.049 168 D CB -1.933 38.873 40.800 0.011 0.000 1.105 168 D HN 1.361 nan 8.370 nan 0.000 0.457 169 A N 0.162 122.991 122.820 0.014 0.000 2.448 169 A HA 0.383 4.704 4.320 0.001 0.000 0.239 169 A C 0.449 178.066 177.584 0.055 0.000 1.080 169 A CA 0.364 52.419 52.037 0.031 0.000 0.779 169 A CB 0.435 19.449 19.000 0.022 0.000 1.026 169 A HN 0.032 nan 8.150 nan 0.000 0.499 170 Q N 0.699 120.565 119.800 0.110 0.000 2.333 170 Q HA 0.384 4.725 4.340 0.001 0.000 0.268 170 Q C -0.824 175.242 176.000 0.109 0.000 1.007 170 Q CA -0.563 55.301 55.803 0.103 0.000 0.810 170 Q CB 1.580 30.402 28.738 0.139 0.000 1.264 170 Q HN 0.451 nan 8.270 nan 0.000 0.452 171 V N 4.967 124.915 119.914 0.056 0.000 2.521 171 V HA 0.017 4.138 4.120 0.001 0.000 0.286 171 V C 1.446 177.592 176.094 0.087 0.000 1.034 171 V CA 0.503 62.842 62.300 0.066 0.000 1.045 171 V CB 0.120 31.935 31.823 -0.013 0.000 0.974 171 V HN 0.709 nan 8.190 nan 0.000 0.480 172 L N 4.696 126.003 121.223 0.140 0.000 2.388 172 L HA 0.398 4.738 4.340 0.001 0.000 0.209 172 L C 0.125 177.071 176.870 0.126 0.000 1.061 172 L CA 0.487 55.409 54.840 0.136 0.000 0.834 172 L CB 0.231 42.399 42.059 0.182 0.000 1.029 172 L HN 0.466 nan 8.230 nan 0.000 0.473 173 L N 0.361 121.694 121.223 0.184 0.000 2.505 173 L HA 0.770 5.111 4.340 0.001 0.000 0.266 173 L C -1.238 175.831 176.870 0.332 0.000 0.954 173 L CA -0.439 54.523 54.840 0.203 0.000 0.852 173 L CB 1.722 43.860 42.059 0.132 0.000 1.282 173 L HN -0.051 nan 8.230 nan 0.000 0.403 174 A N 4.473 127.500 122.820 0.345 0.000 2.355 174 A HA 0.801 5.122 4.320 0.001 0.000 0.317 174 A C -1.860 176.003 177.584 0.465 0.000 1.094 174 A CA -0.494 51.763 52.037 0.366 0.000 0.764 174 A CB 1.472 20.551 19.000 0.131 0.000 1.230 174 A HN 0.788 nan 8.150 nan 0.000 0.448 175 L N 2.032 123.394 121.223 0.232 0.000 2.319 175 L HA 0.544 4.885 4.340 0.001 0.000 0.281 175 L C -0.889 175.786 176.870 -0.325 0.000 1.005 175 L CA -0.335 54.319 54.840 -0.309 0.000 0.828 175 L CB 1.487 43.021 42.059 -0.874 0.000 1.227 175 L HN 0.649 nan 8.230 nan 0.000 0.415 176 D N 3.549 123.498 120.400 -0.753 0.000 2.317 176 D HA 0.236 4.877 4.640 0.001 0.000 0.252 176 D C 0.501 176.494 176.300 -0.511 0.000 1.174 176 D CA 0.030 53.261 54.000 -1.282 0.000 0.866 176 D CB 1.426 41.017 40.800 -2.015 0.000 1.127 176 D HN 0.446 nan 8.370 nan 0.000 0.467 177 V N 1.571 121.234 119.914 -0.419 0.000 3.085 177 V HA 0.389 4.510 4.120 0.001 0.000 0.345 177 V C 0.175 176.207 176.094 -0.105 0.000 1.397 177 V CA -1.012 61.243 62.300 -0.075 0.000 1.165 177 V CB -1.048 30.713 31.823 -0.104 0.000 1.153 177 V HN 0.266 nan 8.190 nan 0.000 0.495 178 W N 1.661 122.594 121.300 -0.612 0.000 2.137 178 W HA 0.336 4.996 4.660 0.001 0.000 0.344 178 W C 1.662 177.714 176.519 -0.778 0.000 1.286 178 W CA 0.191 57.111 57.345 -0.709 0.000 1.240 178 W CB 0.560 29.380 29.460 -1.067 0.000 1.141 178 W HN 0.261 nan 8.180 nan 0.000 0.579 179 E N 0.543 120.440 120.200 -0.505 0.000 2.085 179 E HA -0.292 4.058 4.350 0.001 0.000 0.194 179 E C 1.925 178.074 176.600 -0.753 0.000 0.994 179 E CA 1.757 57.713 56.400 -0.741 0.000 0.801 179 E CB -0.400 29.074 29.700 -0.376 0.000 0.743 179 E HN 0.656 nan 8.360 nan 0.000 0.453 180 H N -0.290 118.541 119.070 -0.399 0.000 2.543 180 H HA 0.125 4.682 4.556 0.001 0.000 0.286 180 H C 1.703 176.755 175.328 -0.461 0.000 1.037 180 H CA 0.800 56.606 56.048 -0.403 0.000 1.250 180 H CB -0.058 29.327 29.762 -0.629 0.000 1.373 180 H HN 0.107 nan 8.280 nan 0.000 0.580 181 A N 0.766 123.236 122.820 -0.584 0.000 2.167 181 A HA -0.025 4.296 4.320 0.001 0.000 0.214 181 A C 1.353 178.727 177.584 -0.350 0.000 1.151 181 A CA 0.867 52.672 52.037 -0.388 0.000 0.735 181 A CB -0.458 18.337 19.000 -0.341 0.000 0.802 181 A HN 0.746 nan 8.150 nan 0.000 0.467 182 Y N -7.671 112.393 120.300 -0.393 0.000 2.580 182 Y HA 0.270 4.821 4.550 0.001 0.000 0.290 182 Y C 1.421 177.310 175.900 -0.019 0.000 0.981 182 Y CA -0.568 57.299 58.100 -0.389 0.000 1.120 182 Y CB -0.376 37.421 38.460 -1.106 0.000 1.415 182 Y HN -0.026 nan 8.280 nan 0.000 0.588 183 Y N 2.006 122.063 120.300 -0.406 0.000 2.102 183 Y HA -0.278 4.273 4.550 0.001 0.000 0.280 183 Y C 2.220 178.151 175.900 0.051 0.000 1.178 183 Y CA 2.771 60.809 58.100 -0.104 0.000 1.146 183 Y CB -0.314 38.005 38.460 -0.234 0.000 0.968 183 Y HN 0.231 nan 8.280 nan 0.000 0.504 184 L N -0.434 120.909 121.223 0.200 0.000 2.043 184 L HA -0.333 4.008 4.340 0.001 0.000 0.212 184 L C 2.560 179.485 176.870 0.091 0.000 1.075 184 L CA 2.173 57.106 54.840 0.154 0.000 0.752 184 L CB -0.548 41.589 42.059 0.129 0.000 0.891 184 L HN 0.365 nan 8.230 nan 0.000 0.432 185 Q N -1.212 118.650 119.800 0.104 0.000 2.200 185 Q HA -0.112 4.229 4.340 0.001 0.000 0.197 185 Q C 1.759 177.662 176.000 -0.161 0.000 0.953 185 Q CA 0.897 56.687 55.803 -0.022 0.000 0.851 185 Q CB 0.125 28.861 28.738 -0.004 0.000 0.938 185 Q HN 0.461 nan 8.270 nan 0.000 0.488 186 Y N 0.779 121.112 120.300 0.055 0.000 2.457 186 Y HA 0.231 4.782 4.550 0.001 0.000 0.263 186 Y C 0.465 176.290 175.900 -0.125 0.000 1.164 186 Y CA -0.095 58.018 58.100 0.022 0.000 1.274 186 Y CB 0.379 38.891 38.460 0.086 0.000 1.097 186 Y HN 0.040 nan 8.280 nan 0.000 0.523 187 K N 0.102 120.379 120.400 -0.205 0.000 1.987 187 K HA -0.343 3.978 4.320 0.001 0.000 0.206 187 K C 1.004 177.052 176.600 -0.920 0.000 1.587 187 K CA 1.412 57.203 56.287 -0.826 0.000 0.589 187 K CB -1.188 31.093 32.500 -0.365 0.000 0.682 187 K HN 0.433 nan 8.250 nan 0.000 0.876 188 N N 1.793 120.147 118.700 -0.576 0.000 2.520 188 N HA -0.136 4.605 4.740 0.001 0.000 0.185 188 N C 0.235 175.742 175.510 -0.005 0.000 1.068 188 N CA 1.357 54.355 53.050 -0.087 0.000 0.911 188 N CB -0.210 38.318 38.487 0.068 0.000 0.961 188 N HN 0.397 nan 8.380 nan 0.000 0.446 189 D N 1.607 121.985 120.400 -0.037 0.000 2.545 189 D HA 0.037 4.678 4.640 0.001 0.000 0.227 189 D C 1.303 177.514 176.300 -0.149 0.000 1.150 189 D CA -0.272 53.713 54.000 -0.025 0.000 1.046 189 D CB 0.018 40.850 40.800 0.054 0.000 1.098 189 D HN 0.220 nan 8.370 nan 0.000 0.502 190 R N 1.624 121.920 120.500 -0.340 0.000 2.152 190 R HA -0.090 4.250 4.340 0.001 0.000 0.232 190 R C 1.860 177.957 176.300 -0.338 0.000 1.117 190 R CA 1.431 57.112 56.100 -0.698 0.000 0.981 190 R CB -0.202 29.754 30.300 -0.573 0.000 0.870 190 R HN 0.414 nan 8.270 nan 0.000 0.451 191 G N -0.123 108.573 108.800 -0.174 0.000 2.459 191 G HA2 -0.261 3.700 3.960 0.001 0.000 0.217 191 G HA3 -0.261 3.700 3.960 0.001 0.000 0.217 191 G C 1.408 176.274 174.900 -0.057 0.000 1.183 191 G CA 0.940 45.985 45.100 -0.091 0.000 0.776 191 G HN 0.362 nan 8.290 nan 0.000 0.552 192 S N -0.341 115.359 115.700 0.001 0.000 2.402 192 S HA -0.104 4.367 4.470 0.001 0.000 0.229 192 S C 1.930 176.487 174.600 -0.072 0.000 1.021 192 S CA 1.155 59.417 58.200 0.103 0.000 0.974 192 S CB -0.368 63.013 63.200 0.301 0.000 0.800 192 S HN 0.556 nan 8.310 nan 0.000 0.484 193 Y N 2.611 122.541 120.300 -0.616 0.000 2.145 193 Y HA -0.125 4.425 4.550 0.001 0.000 0.286 193 Y C 2.085 177.757 175.900 -0.381 0.000 1.145 193 Y CA 1.016 58.471 58.100 -1.076 0.000 1.148 193 Y CB -0.784 37.014 38.460 -1.102 0.000 0.981 193 Y HN 0.033 nan 8.280 nan 0.000 0.507 194 V N 0.964 120.565 119.914 -0.522 0.000 2.407 194 V HA -0.276 3.845 4.120 0.001 0.000 0.248 194 V C 1.992 178.046 176.094 -0.067 0.000 1.055 194 V CA 2.224 64.268 62.300 -0.426 0.000 1.049 194 V CB -0.670 31.011 31.823 -0.237 0.000 0.662 194 V HN 0.397 nan 8.190 nan 0.000 0.455 195 D N -0.133 120.311 120.400 0.073 0.000 2.149 195 D HA -0.111 4.530 4.640 0.001 0.000 0.201 195 D C 2.043 178.526 176.300 0.306 0.000 0.972 195 D CA 0.921 55.101 54.000 0.300 0.000 0.835 195 D CB -0.343 40.573 40.800 0.194 0.000 0.966 195 D HN 0.317 nan 8.370 nan 0.000 0.476 196 N N -0.117 118.685 118.700 0.170 0.000 2.270 196 N HA -0.114 4.626 4.740 0.001 0.000 0.181 196 N C 1.453 177.018 175.510 0.092 0.000 1.016 196 N CA 0.372 53.550 53.050 0.213 0.000 0.870 196 N CB -0.307 38.424 38.487 0.407 0.000 0.979 196 N HN 0.261 nan 8.380 nan 0.000 0.431 197 W N 0.610 121.770 121.300 -0.234 0.000 2.308 197 W HA -0.211 4.450 4.660 0.001 0.000 0.301 197 W C 1.262 177.600 176.519 -0.302 0.000 1.220 197 W CA 1.447 58.584 57.345 -0.346 0.000 1.240 197 W CB -0.865 28.211 29.460 -0.640 0.000 1.142 197 W HN 0.151 nan 8.180 nan 0.000 0.521 198 W N 0.553 121.715 121.300 -0.231 0.000 2.331 198 W HA -0.233 4.428 4.660 0.001 0.000 0.291 198 W C 2.017 178.291 176.519 -0.408 0.000 1.214 198 W CA 1.655 58.768 57.345 -0.388 0.000 1.228 198 W CB -1.194 28.223 29.460 -0.071 0.000 1.135 198 W HN -0.090 nan 8.180 nan 0.000 0.537 199 N N -0.337 118.204 118.700 -0.265 0.000 2.443 199 N HA -0.116 4.625 4.740 0.001 0.000 0.184 199 N C 1.313 176.563 175.510 -0.434 0.000 1.037 199 N CA 1.668 54.440 53.050 -0.463 0.000 0.896 199 N CB -0.241 37.545 38.487 -1.168 0.000 0.959 199 N HN 0.140 nan 8.380 nan 0.000 0.442 200 V N -3.421 116.218 119.914 -0.458 0.000 3.176 200 V HA 0.345 4.466 4.120 0.001 0.000 0.332 200 V C 0.225 176.038 176.094 -0.469 0.000 1.414 200 V CA -0.487 61.602 62.300 -0.351 0.000 1.133 200 V CB -0.275 31.428 31.823 -0.200 0.000 1.088 200 V HN -0.214 nan 8.190 nan 0.000 0.473 201 V N 2.536 122.063 119.914 -0.646 0.000 2.521 201 V HA 0.128 4.249 4.120 0.001 0.000 0.286 201 V C 0.681 176.448 176.094 -0.544 0.000 1.034 201 V CA 0.318 62.130 62.300 -0.813 0.000 1.045 201 V CB 0.633 31.765 31.823 -1.151 0.000 0.974 201 V HN 0.738 nan 8.190 nan 0.000 0.480 202 N N 3.656 122.097 118.700 -0.432 0.000 2.602 202 N HA 0.133 4.874 4.740 0.001 0.000 0.238 202 N C 0.507 175.878 175.510 -0.232 0.000 1.084 202 N CA -0.483 52.434 53.050 -0.220 0.000 0.952 202 N CB 0.275 38.704 38.487 -0.096 0.000 1.244 202 N HN 0.754 nan 8.380 nan 0.000 0.512 203 W N 1.501 122.753 121.300 -0.081 0.000 2.525 203 W HA -0.100 4.560 4.660 0.001 0.000 0.259 203 W C 2.103 178.587 176.519 -0.057 0.000 1.253 203 W CA -0.089 57.209 57.345 -0.078 0.000 1.262 203 W CB 0.198 29.583 29.460 -0.125 0.000 1.122 203 W HN 0.575 nan 8.180 nan 0.000 0.607 204 D N 0.460 120.941 120.400 0.135 0.000 2.149 204 D HA -0.202 4.438 4.640 0.001 0.000 0.201 204 D C 1.465 177.800 176.300 0.059 0.000 0.972 204 D CA 1.658 55.708 54.000 0.083 0.000 0.835 204 D CB -0.134 40.698 40.800 0.052 0.000 0.966 204 D HN 0.199 nan 8.370 nan 0.000 0.476 205 D N -0.496 119.924 120.400 0.033 0.000 2.117 205 D HA -0.130 4.510 4.640 0.001 0.000 0.198 205 D C 2.204 178.523 176.300 0.032 0.000 0.982 205 D CA 1.102 55.117 54.000 0.026 0.000 0.828 205 D CB 0.162 40.969 40.800 0.012 0.000 0.967 205 D HN 0.000 nan 8.370 nan 0.000 0.464 206 V N 0.315 120.246 119.914 0.028 0.000 2.343 206 V HA -0.204 3.916 4.120 0.001 0.000 0.247 206 V C 2.408 178.562 176.094 0.100 0.000 1.051 206 V CA 1.931 64.269 62.300 0.064 0.000 1.036 206 V CB -0.740 31.131 31.823 0.080 0.000 0.654 206 V HN 0.248 nan 8.190 nan 0.000 0.451 207 E N 0.806 121.075 120.200 0.115 0.000 2.070 207 E HA -0.242 4.109 4.350 0.001 0.000 0.197 207 E C 2.311 178.939 176.600 0.046 0.000 1.004 207 E CA 1.772 58.221 56.400 0.082 0.000 0.805 207 E CB -0.294 29.447 29.700 0.069 0.000 0.744 207 E HN 0.520 nan 8.360 nan 0.000 0.451 208 R N -0.206 120.318 120.500 0.040 0.000 2.080 208 R HA -0.106 4.235 4.340 0.001 0.000 0.236 208 R C 2.662 178.973 176.300 0.018 0.000 1.137 208 R CA 1.868 57.983 56.100 0.024 0.000 0.943 208 R CB -0.438 29.877 30.300 0.025 0.000 0.846 208 R HN 0.169 nan 8.270 nan 0.000 0.431 209 R N 0.494 121.011 120.500 0.028 0.000 2.091 209 R HA -0.140 4.200 4.340 0.001 0.000 0.238 209 R C 2.357 178.662 176.300 0.009 0.000 1.136 209 R CA 1.192 57.306 56.100 0.025 0.000 0.959 209 R CB -0.552 29.773 30.300 0.042 0.000 0.856 209 R HN 0.133 nan 8.270 nan 0.000 0.437 210 L N 1.309 122.545 121.223 0.022 0.000 2.083 210 L HA -0.169 4.172 4.340 0.001 0.000 0.209 210 L C 2.137 178.965 176.870 -0.070 0.000 1.083 210 L CA 1.771 56.606 54.840 -0.009 0.000 0.752 210 L CB -0.459 41.627 42.059 0.045 0.000 0.899 210 L HN 0.100 nan 8.230 nan 0.000 0.433 211 Q N 0.281 120.059 119.800 -0.036 0.000 2.030 211 Q HA -0.249 4.092 4.340 0.001 0.000 0.204 211 Q C 2.249 178.208 176.000 -0.069 0.000 0.986 211 Q CA 2.105 57.881 55.803 -0.045 0.000 0.843 211 Q CB -0.307 28.419 28.738 -0.019 0.000 0.904 211 Q HN 0.610 nan 8.270 nan 0.000 0.420 212 K N 0.177 120.544 120.400 -0.056 0.000 2.097 212 K HA -0.049 4.272 4.320 0.001 0.000 0.205 212 K C 2.143 178.681 176.600 -0.103 0.000 1.050 212 K CA 1.019 57.273 56.287 -0.055 0.000 0.938 212 K CB -0.177 32.308 32.500 -0.025 0.000 0.718 212 K HN 0.132 nan 8.250 nan 0.000 0.442 213 A N 1.885 124.609 122.820 -0.160 0.000 1.865 213 A HA -0.164 4.157 4.320 0.001 0.000 0.217 213 A C 2.178 179.408 177.584 -0.591 0.000 1.191 213 A CA 1.358 53.196 52.037 -0.332 0.000 0.623 213 A CB -0.840 17.931 19.000 -0.382 0.000 0.826 213 A HN 0.167 nan 8.150 nan 0.000 0.444 214 L N -0.427 120.482 121.223 -0.523 0.000 2.081 214 L HA -0.212 4.129 4.340 0.001 0.000 0.212 214 L C 2.170 178.931 176.870 -0.181 0.000 1.080 214 L CA 1.627 56.232 54.840 -0.392 0.000 0.754 214 L CB -0.544 41.403 42.059 -0.186 0.000 0.893 214 L HN 0.596 nan 8.230 nan 0.000 0.433 215 N N -0.014 118.610 118.700 -0.128 0.000 2.485 215 N HA -0.031 4.710 4.740 0.001 0.000 0.199 215 N C 0.957 176.450 175.510 -0.030 0.000 1.236 215 N CA 0.431 53.448 53.050 -0.054 0.000 0.852 215 N CB 0.105 38.569 38.487 -0.039 0.000 1.018 215 N HN 0.381 nan 8.380 nan 0.000 0.457 216 G N 0.906 109.683 108.800 -0.038 0.000 2.249 216 G HA2 -0.295 3.665 3.960 0.001 0.000 0.273 216 G HA3 -0.295 3.665 3.960 0.001 0.000 0.273 216 G C -0.226 174.692 174.900 0.031 0.000 1.036 216 G CA 0.315 45.436 45.100 0.035 0.000 0.824 216 G HN 0.501 nan 8.290 nan 0.000 0.504 217 Q N -1.378 118.423 119.800 0.000 0.000 2.385 217 Q HA 0.722 5.063 4.340 0.001 0.000 0.262 217 Q C 0.463 176.477 176.000 0.023 0.000 1.050 217 Q CA -1.135 54.674 55.803 0.011 0.000 0.903 217 Q CB 1.482 30.218 28.738 -0.003 0.000 1.325 217 Q HN 0.344 nan 8.270 nan 0.000 0.485 218 I N 1.197 121.780 120.570 0.022 0.000 2.371 218 I HA 0.188 4.358 4.170 0.001 0.000 0.290 218 I C 0.035 176.161 176.117 0.016 0.000 1.028 218 I CA -0.251 61.064 61.300 0.025 0.000 1.345 218 I CB 1.165 39.177 38.000 0.020 0.000 1.407 218 I HN 0.628 nan 8.210 nan 0.000 0.501 219 A N 8.358 131.190 122.820 0.020 0.000 3.202 219 A HA 0.538 4.859 4.320 0.001 0.000 0.258 219 A C -0.015 177.576 177.584 0.012 0.000 1.572 219 A CA -0.072 51.974 52.037 0.015 0.000 1.241 219 A CB -0.492 18.522 19.000 0.024 0.000 1.127 219 A HN 0.650 nan 8.150 nan 0.000 0.648 220 L N -1.032 120.197 121.223 0.009 0.000 2.256 220 L HA 0.482 4.822 4.340 0.001 0.000 0.261 220 L C -0.090 176.789 176.870 0.015 0.000 1.022 220 L CA -1.418 53.427 54.840 0.007 0.000 0.828 220 L CB 1.311 43.370 42.059 0.001 0.000 1.374 220 L HN 0.482 nan 8.230 nan 0.000 0.436 221 K N 2.043 122.456 120.400 0.021 0.000 4.405 221 K HA -0.164 4.157 4.320 0.001 0.000 0.287 221 K C -1.124 175.489 176.600 0.023 0.000 0.905 221 K CA 0.299 56.601 56.287 0.026 0.000 0.867 221 K CB -1.214 31.300 32.500 0.024 0.000 1.652 221 K HN 0.471 nan 8.250 nan 0.000 0.435 222 L N 0.000 121.239 121.223 0.026 0.000 2.949 222 L HA 0.000 4.341 4.340 0.001 0.000 0.249 222 L CA 0.000 54.855 54.840 0.025 0.000 0.813 222 L CB 0.000 42.070 42.059 0.019 0.000 0.961 222 L HN 0.000 nan 8.230 nan 0.000 0.502