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 2q3o_1_A DATA FIRST_RESID 8 DATA SEQUENCE SNETLFSSYK MGRFDLSHRV VLAPMTRCRA LNGVPNAALA EYYAQRTTPG DATA SEQUENCE GFLISEGTMV SPGSAGFPHV PGIYSDEQVE AWKQVVEAVH AKGGFIFCQL DATA SEQUENCE WHVGRASHAV YQPNGGSPIS STNKPISENR WRVLLPDGSH VKYPKPRALE DATA SEQUENCE ASEIPRVVED YCLSALNAIR AGFDGIEIHG AHGYLIDQFL KDGINDRTDQ DATA SEQUENCE YGGSIANRCR FLKQVVEGVV SAIGASKVGV RVSPAIDHLD ATDSDPLSLG DATA SEQUENCE LAVVGMLNKL QGVNGSKLAY LHVTQPRXXX XXXXXXXXXX XXEEEAKLMK DATA SEQUENCE SLRMAYNGTF MSSGGFNKEL GMQAVQQGDA DLVSYGRLFI ANPDLVSRFK DATA SEQUENCE IDGELNKYNR KTFYTQDPVV GYTDYPFLAP 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 8 S HA 0.000 nan 4.470 nan 0.000 0.327 8 S C 0.000 174.610 174.600 0.017 0.000 1.055 8 S CA 0.000 58.208 58.200 0.014 0.000 1.107 8 S CB 0.000 63.206 63.200 0.010 0.000 0.593 9 N N 2.380 121.092 118.700 0.021 0.000 2.449 9 N HA 0.101 4.839 4.740 -0.003 0.000 0.191 9 N C 0.062 175.593 175.510 0.035 0.000 1.161 9 N CA 0.328 53.394 53.050 0.027 0.000 0.863 9 N CB 0.136 38.640 38.487 0.029 0.000 0.980 9 N HN 0.681 nan 8.380 nan 0.000 0.458 10 E N 0.544 120.762 120.200 0.030 0.000 2.392 10 E HA 0.166 4.514 4.350 -0.003 0.000 0.259 10 E C 0.619 177.224 176.600 0.008 0.000 1.108 10 E CA 0.238 56.658 56.400 0.033 0.000 0.916 10 E CB 0.904 30.625 29.700 0.035 0.000 0.989 10 E HN 0.207 nan 8.360 nan 0.000 0.432 11 T N -2.610 111.936 114.554 -0.013 0.000 2.647 11 T HA 0.252 4.600 4.350 -0.003 0.000 0.295 11 T C 0.774 175.325 174.700 -0.248 0.000 1.126 11 T CA -0.848 61.184 62.100 -0.114 0.000 1.040 11 T CB 0.020 68.843 68.868 -0.076 0.000 1.472 11 T HN 0.338 nan 8.240 nan 0.000 0.500 12 L N -0.186 120.701 121.223 -0.560 0.000 2.549 12 L HA 0.132 4.469 4.340 -0.003 0.000 0.230 12 L C 1.134 177.624 176.870 -0.632 0.000 1.162 12 L CA 1.050 55.506 54.840 -0.639 0.000 0.834 12 L CB -0.646 40.921 42.059 -0.820 0.000 0.947 12 L HN 0.521 nan 8.230 nan 0.000 0.452 13 F N -1.792 118.205 119.950 0.078 0.000 2.678 13 F HA 0.166 4.691 4.527 -0.003 0.000 0.305 13 F C 1.355 177.226 175.800 0.118 0.000 1.090 13 F CA -0.629 57.435 58.000 0.107 0.000 1.272 13 F CB -0.458 38.577 39.000 0.059 0.000 1.060 13 F HN -0.200 nan 8.300 nan 0.000 0.576 14 S N 1.123 116.914 115.700 0.152 0.000 2.531 14 S HA 0.236 4.704 4.470 -0.003 0.000 0.279 14 S C 0.645 175.340 174.600 0.157 0.000 1.305 14 S CA -0.627 57.658 58.200 0.141 0.000 1.058 14 S CB 0.568 63.826 63.200 0.097 0.000 0.899 14 S HN 0.360 nan 8.310 nan 0.000 0.493 15 S N 2.470 118.262 115.700 0.152 0.000 2.572 15 S HA 0.335 4.802 4.470 -0.003 0.000 0.267 15 S C -0.704 174.007 174.600 0.185 0.000 1.361 15 S CA -0.252 58.036 58.200 0.145 0.000 1.009 15 S CB 0.086 63.349 63.200 0.105 0.000 0.888 15 S HN 0.721 nan 8.310 nan 0.000 0.553 16 Y N -0.362 119.928 120.300 -0.017 0.000 2.519 16 Y HA 0.442 4.990 4.550 -0.004 0.000 0.336 16 Y C -1.260 174.601 175.900 -0.065 0.000 1.089 16 Y CA -0.875 57.196 58.100 -0.048 0.000 1.025 16 Y CB 1.627 40.038 38.460 -0.082 0.000 1.318 16 Y HN 0.778 nan 8.280 nan 0.000 0.452 17 K N 6.177 126.231 120.400 -0.577 0.000 2.334 17 K HA 0.386 4.704 4.320 -0.003 0.000 0.265 17 K C -0.688 175.664 176.600 -0.413 0.000 1.039 17 K CA -0.489 55.571 56.287 -0.379 0.000 0.920 17 K CB 1.182 33.491 32.500 -0.319 0.000 1.160 17 K HN 0.655 nan 8.250 nan 0.000 0.451 18 M N 3.807 123.339 119.600 -0.114 0.000 3.028 18 M HA 0.116 4.594 4.480 -0.003 0.000 0.296 18 M C 0.417 176.744 176.300 0.045 0.000 1.314 18 M CA 0.338 55.663 55.300 0.042 0.000 1.383 18 M CB -0.194 32.425 32.600 0.032 0.000 1.128 18 M HN 0.958 nan 8.290 nan 0.000 0.544 19 G N 3.150 111.919 108.800 -0.051 0.000 2.602 19 G HA2 -0.405 3.553 3.960 -0.003 0.000 0.310 19 G HA3 -0.405 3.553 3.960 -0.003 0.000 0.310 19 G C 0.580 175.350 174.900 -0.216 0.000 1.183 19 G CA 0.659 45.703 45.100 -0.093 0.000 0.979 19 G HN 0.708 nan 8.290 nan 0.000 0.545 20 R N 0.089 120.336 120.500 -0.421 0.000 2.096 20 R HA 0.104 4.442 4.340 -0.003 0.000 0.235 20 R C 0.978 176.920 176.300 -0.597 0.000 1.127 20 R CA 1.385 57.123 56.100 -0.604 0.000 0.968 20 R CB -0.300 29.442 30.300 -0.931 0.000 0.861 20 R HN 0.330 nan 8.270 nan 0.000 0.440 21 F N 1.504 121.368 119.950 -0.143 0.000 2.410 21 F HA 0.192 4.717 4.527 -0.004 0.000 0.348 21 F C 0.091 175.665 175.800 -0.378 0.000 1.106 21 F CA -1.127 56.620 58.000 -0.421 0.000 1.163 21 F CB 0.550 38.977 39.000 -0.955 0.000 1.129 21 F HN -0.254 nan 8.300 nan 0.000 0.516 22 D N 4.547 124.912 120.400 -0.059 0.000 2.396 22 D HA 0.310 4.948 4.640 -0.003 0.000 0.225 22 D C -0.075 176.280 176.300 0.091 0.000 1.121 22 D CA -0.040 53.975 54.000 0.025 0.000 0.853 22 D CB 0.948 41.812 40.800 0.105 0.000 1.043 22 D HN 0.353 nan 8.370 nan 0.000 0.500 23 L N 1.018 122.253 121.223 0.021 0.000 2.375 23 L HA 0.244 4.582 4.340 -0.003 0.000 0.271 23 L C 1.342 178.260 176.870 0.079 0.000 1.107 23 L CA -0.397 54.479 54.840 0.059 0.000 0.806 23 L CB 1.267 43.306 42.059 -0.035 0.000 1.146 23 L HN 0.238 nan 8.230 nan 0.000 0.447 24 S N -0.878 114.843 115.700 0.034 0.000 2.535 24 S HA 0.087 4.555 4.470 -0.003 0.000 0.214 24 S C -0.339 174.375 174.600 0.189 0.000 0.980 24 S CA -0.060 58.209 58.200 0.116 0.000 0.907 24 S CB -0.084 63.223 63.200 0.177 0.000 0.790 24 S HN 0.842 nan 8.310 nan 0.000 0.510 25 H N -2.136 117.030 119.070 0.161 0.000 2.967 25 H HA 0.550 5.104 4.556 -0.003 0.000 0.318 25 H C -0.301 175.053 175.328 0.043 0.000 1.375 25 H CA -1.075 55.048 56.048 0.124 0.000 1.132 25 H CB 0.479 30.359 29.762 0.197 0.000 1.848 25 H HN -0.317 nan 8.280 nan 0.000 0.524 26 R N 0.699 121.290 120.500 0.151 0.000 2.334 26 R HA 0.225 4.563 4.340 -0.003 0.000 0.220 26 R C -0.280 176.080 176.300 0.100 0.000 0.917 26 R CA -0.083 56.006 56.100 -0.020 0.000 1.073 26 R CB -0.010 30.199 30.300 -0.152 0.000 1.056 26 R HN 0.381 nan 8.270 nan 0.000 0.506 27 V N 2.347 122.501 119.914 0.400 0.000 2.372 27 V HA 0.140 4.257 4.120 -0.003 0.000 0.261 27 V C 0.312 176.673 176.094 0.446 0.000 1.055 27 V CA -0.358 62.166 62.300 0.374 0.000 0.930 27 V CB 1.353 33.265 31.823 0.148 0.000 1.031 27 V HN -0.180 nan 8.190 nan 0.000 0.479 28 V N 6.299 126.421 119.914 0.347 0.000 2.483 28 V HA 0.378 4.496 4.120 -0.003 0.000 0.295 28 V C -0.089 176.194 176.094 0.315 0.000 1.035 28 V CA -0.800 61.650 62.300 0.249 0.000 0.896 28 V CB 1.865 33.685 31.823 -0.004 0.000 0.986 28 V HN 0.705 nan 8.190 nan 0.000 0.447 29 L N 5.455 126.705 121.223 0.046 0.000 2.342 29 L HA 0.625 4.963 4.340 -0.003 0.000 0.285 29 L C 0.730 177.555 176.870 -0.076 0.000 1.095 29 L CA 0.259 54.915 54.840 -0.308 0.000 0.843 29 L CB 0.051 41.646 42.059 -0.772 0.000 1.201 29 L HN 0.806 nan 8.230 nan 0.000 0.445 30 A N 7.892 130.741 122.820 0.048 0.000 2.507 30 A HA 0.407 4.725 4.320 -0.003 0.000 0.235 30 A C -2.233 175.361 177.584 0.018 0.000 1.070 30 A CA -0.807 51.273 52.037 0.072 0.000 0.768 30 A CB -0.765 18.280 19.000 0.076 0.000 1.011 30 A HN 0.707 nan 8.150 nan 0.000 0.502 31 P HA 0.230 nan 4.420 nan 0.000 0.271 31 P C -0.950 176.297 177.300 -0.089 0.000 1.226 31 P CA 0.582 63.669 63.100 -0.023 0.000 0.765 31 P CB 0.486 32.141 31.700 -0.076 0.000 0.835 32 M N 2.116 121.690 119.600 -0.043 0.000 2.183 32 M HA 0.192 4.670 4.480 -0.003 0.000 0.277 32 M C -0.090 176.150 176.300 -0.100 0.000 0.995 32 M CA -0.328 54.900 55.300 -0.119 0.000 0.969 32 M CB 2.392 34.911 32.600 -0.136 0.000 1.659 32 M HN 0.116 nan 8.290 nan 0.000 0.462 33 T N 3.350 117.792 114.554 -0.187 0.000 2.888 33 T HA 0.239 4.587 4.350 -0.003 0.000 0.301 33 T C 0.975 175.620 174.700 -0.092 0.000 1.001 33 T CA -0.011 62.024 62.100 -0.108 0.000 1.147 33 T CB 0.557 69.292 68.868 -0.222 0.000 0.931 33 T HN 0.539 nan 8.240 nan 0.000 0.541 34 R N 0.699 121.167 120.500 -0.054 0.000 2.544 34 R HA 0.206 4.544 4.340 -0.003 0.000 0.303 34 R C 0.678 176.931 176.300 -0.079 0.000 0.939 34 R CA -0.110 55.902 56.100 -0.147 0.000 1.102 34 R CB -0.897 29.252 30.300 -0.250 0.000 1.440 34 R HN 0.844 nan 8.270 nan 0.000 0.532 35 C N 1.623 120.945 119.300 0.036 0.000 4.356 35 C HA -0.124 4.334 4.460 -0.003 0.000 0.296 35 C C 1.217 176.189 174.990 -0.031 0.000 1.424 35 C CA 0.656 59.743 59.018 0.115 0.000 2.000 35 C CB -1.928 25.975 27.740 0.271 0.000 1.262 35 C HN 0.371 nan 8.230 nan 0.000 0.789 36 R N 0.363 120.717 120.500 -0.243 0.000 2.334 36 R HA 0.428 4.765 4.340 -0.003 0.000 0.216 36 R C 1.053 177.233 176.300 -0.201 0.000 0.905 36 R CA 0.901 56.770 56.100 -0.385 0.000 1.064 36 R CB 0.226 29.958 30.300 -0.947 0.000 1.046 36 R HN 0.651 nan 8.270 nan 0.000 0.508 37 A N 1.419 124.193 122.820 -0.078 0.000 3.016 37 A HA 0.285 4.603 4.320 -0.003 0.000 0.303 37 A C -0.240 177.359 177.584 0.025 0.000 1.507 37 A CA -0.500 51.504 52.037 -0.054 0.000 1.196 37 A CB -0.542 18.425 19.000 -0.055 0.000 1.169 37 A HN 0.186 nan 8.150 nan 0.000 0.544 38 L N 1.386 122.574 121.223 -0.057 0.000 2.578 38 L HA -0.063 4.275 4.340 -0.003 0.000 0.279 38 L C 0.751 177.690 176.870 0.115 0.000 1.227 38 L CA 0.528 55.334 54.840 -0.055 0.000 0.900 38 L CB -0.320 41.608 42.059 -0.218 0.000 1.144 38 L HN 0.911 nan 8.230 nan 0.000 0.496 39 N N 1.768 120.668 118.700 0.334 0.000 2.741 39 N HA -0.225 4.513 4.740 -0.003 0.000 0.251 39 N C 0.954 176.521 175.510 0.094 0.000 1.112 39 N CA 0.200 53.353 53.050 0.173 0.000 0.750 39 N CB -0.997 37.543 38.487 0.088 0.000 1.119 39 N HN 1.130 nan 8.380 nan 0.000 0.561 40 G N -1.548 107.310 108.800 0.097 0.000 2.162 40 G HA2 -0.317 3.641 3.960 -0.003 0.000 0.260 40 G HA3 -0.317 3.641 3.960 -0.003 0.000 0.260 40 G C 0.011 174.877 174.900 -0.057 0.000 0.976 40 G CA 0.479 45.601 45.100 0.038 0.000 0.655 40 G HN 0.420 nan 8.290 nan 0.000 0.533 41 V N 1.162 121.023 119.914 -0.089 0.000 2.495 41 V HA 0.533 4.651 4.120 -0.003 0.000 0.298 41 V C -1.609 174.324 176.094 -0.268 0.000 1.031 41 V CA -1.821 60.367 62.300 -0.186 0.000 0.871 41 V CB 2.038 33.782 31.823 -0.130 0.000 0.988 41 V HN 0.049 nan 8.190 nan 0.000 0.432 42 P HA 0.206 nan 4.420 nan 0.000 0.271 42 P C -0.924 176.207 177.300 -0.282 0.000 1.238 42 P CA 0.052 62.805 63.100 -0.577 0.000 0.794 42 P CB 0.477 31.512 31.700 -1.108 0.000 0.959 43 N N -1.681 116.911 118.700 -0.179 0.000 3.449 43 N HA 0.452 5.190 4.740 -0.003 0.000 0.312 43 N C -0.017 175.483 175.510 -0.017 0.000 1.582 43 N CA -0.633 52.367 53.050 -0.084 0.000 0.850 43 N CB -0.439 38.007 38.487 -0.068 0.000 1.822 43 N HN 0.137 nan 8.380 nan 0.000 0.577 44 A N -0.778 122.046 122.820 0.007 0.000 2.066 44 A HA 0.319 4.637 4.320 -0.003 0.000 0.218 44 A C 1.957 179.593 177.584 0.086 0.000 1.157 44 A CA 1.712 53.772 52.037 0.038 0.000 0.670 44 A CB -1.351 17.663 19.000 0.025 0.000 0.804 44 A HN 0.803 nan 8.150 nan 0.000 0.453 45 A N -0.239 122.644 122.820 0.105 0.000 1.873 45 A HA 0.022 4.340 4.320 -0.003 0.000 0.215 45 A C 1.946 179.737 177.584 0.347 0.000 1.186 45 A CA 1.542 53.708 52.037 0.216 0.000 0.616 45 A CB -0.529 18.577 19.000 0.177 0.000 0.823 45 A HN 0.391 nan 8.150 nan 0.000 0.442 46 L N -0.313 121.092 121.223 0.303 0.000 2.141 46 L HA -0.095 4.243 4.340 -0.003 0.000 0.209 46 L C 2.923 180.038 176.870 0.408 0.000 1.094 46 L CA 1.576 56.657 54.840 0.403 0.000 0.763 46 L CB -0.672 41.580 42.059 0.322 0.000 0.908 46 L HN 0.401 nan 8.230 nan 0.000 0.437 47 A N -0.766 122.196 122.820 0.237 0.000 1.858 47 A HA -0.258 4.060 4.320 -0.003 0.000 0.216 47 A C 2.352 180.024 177.584 0.147 0.000 1.190 47 A CA 1.824 53.967 52.037 0.178 0.000 0.617 47 A CB -0.581 18.471 19.000 0.087 0.000 0.827 47 A HN 0.453 nan 8.150 nan 0.000 0.443 48 E N -1.607 118.661 120.200 0.115 0.000 2.051 48 E HA -0.245 4.103 4.350 -0.003 0.000 0.192 48 E C 1.866 178.482 176.600 0.025 0.000 0.991 48 E CA 1.478 57.918 56.400 0.067 0.000 0.799 48 E CB -0.353 29.387 29.700 0.067 0.000 0.748 48 E HN 0.675 nan 8.360 nan 0.000 0.449 49 Y N 0.092 120.268 120.300 -0.207 0.000 2.081 49 Y HA -0.337 4.211 4.550 -0.004 0.000 0.280 49 Y C 1.790 177.454 175.900 -0.393 0.000 1.163 49 Y CA 2.266 60.055 58.100 -0.518 0.000 1.135 49 Y CB -0.656 37.163 38.460 -1.068 0.000 0.970 49 Y HN 0.155 nan 8.280 nan 0.000 0.498 50 Y N -0.560 119.655 120.300 -0.141 0.000 2.184 50 Y HA -0.114 4.434 4.550 -0.004 0.000 0.290 50 Y C 2.727 178.509 175.900 -0.196 0.000 1.129 50 Y CA 1.143 59.096 58.100 -0.244 0.000 1.144 50 Y CB -0.972 37.453 38.460 -0.059 0.000 0.995 50 Y HN 0.220 nan 8.280 nan 0.000 0.513 51 A N 0.217 123.070 122.820 0.055 0.000 1.917 51 A HA -0.328 3.990 4.320 -0.003 0.000 0.219 51 A C 2.086 179.682 177.584 0.019 0.000 1.182 51 A CA 2.126 54.175 52.037 0.019 0.000 0.633 51 A CB -0.867 18.147 19.000 0.024 0.000 0.819 51 A HN 0.553 nan 8.150 nan 0.000 0.448 52 Q N -0.888 118.919 119.800 0.012 0.000 2.045 52 Q HA -0.205 4.133 4.340 -0.003 0.000 0.206 52 Q C 2.016 178.076 176.000 0.099 0.000 0.991 52 Q CA 1.907 57.797 55.803 0.146 0.000 0.851 52 Q CB -0.186 28.626 28.738 0.123 0.000 0.911 52 Q HN 0.637 nan 8.270 nan 0.000 0.418 53 R N 0.889 121.303 120.500 -0.143 0.000 2.328 53 R HA 0.001 4.339 4.340 -0.003 0.000 0.200 53 R C 0.483 176.750 176.300 -0.055 0.000 0.983 53 R CA 0.422 56.428 56.100 -0.158 0.000 1.062 53 R CB -0.167 29.831 30.300 -0.503 0.000 0.956 53 R HN 0.283 nan 8.270 nan 0.000 0.479 54 T N -1.082 113.467 114.554 -0.009 0.000 2.904 54 T HA 0.389 4.737 4.350 -0.003 0.000 0.290 54 T C 0.355 175.109 174.700 0.089 0.000 1.018 54 T CA -0.619 61.494 62.100 0.022 0.000 1.075 54 T CB 1.839 70.704 68.868 -0.006 0.000 0.986 54 T HN 0.123 nan 8.240 nan 0.000 0.523 55 T N -0.802 113.825 114.554 0.121 0.000 2.883 55 T HA 0.602 4.950 4.350 -0.003 0.000 0.301 55 T C -3.336 171.449 174.700 0.141 0.000 1.158 55 T CA -2.062 60.139 62.100 0.167 0.000 1.007 55 T CB 1.270 70.311 68.868 0.289 0.000 1.186 55 T HN 0.362 nan 8.240 nan 0.000 0.499 56 P HA 0.332 nan 4.420 nan 0.000 0.268 56 P C 1.145 178.520 177.300 0.124 0.000 1.204 56 P CA 1.078 64.228 63.100 0.084 0.000 0.768 56 P CB 0.195 31.945 31.700 0.084 0.000 0.842 57 G N 2.341 111.199 108.800 0.097 0.000 2.212 57 G HA2 -0.198 3.760 3.960 -0.003 0.000 0.267 57 G HA3 -0.198 3.760 3.960 -0.003 0.000 0.267 57 G C 0.607 175.598 174.900 0.152 0.000 1.002 57 G CA 0.024 45.284 45.100 0.267 0.000 0.729 57 G HN 0.876 nan 8.290 nan 0.000 0.517 58 G N -0.756 108.107 108.800 0.105 0.000 2.356 58 G HA2 0.578 4.536 3.960 -0.003 0.000 0.298 58 G HA3 0.578 4.536 3.960 -0.003 0.000 0.298 58 G C -0.603 174.421 174.900 0.207 0.000 1.145 58 G CA -0.750 44.367 45.100 0.028 0.000 0.850 58 G HN 0.484 nan 8.290 nan 0.000 0.487 59 F N 2.626 122.566 119.950 -0.016 0.000 2.415 59 F HA 0.654 5.179 4.527 -0.004 0.000 0.348 59 F C -0.166 175.565 175.800 -0.115 0.000 1.119 59 F CA -0.823 57.127 58.000 -0.084 0.000 1.069 59 F CB 1.034 39.865 39.000 -0.282 0.000 1.124 59 F HN 0.173 nan 8.300 nan 0.000 0.472 60 L N 6.911 127.763 121.223 -0.618 0.000 2.354 60 L HA 0.610 4.948 4.340 -0.003 0.000 0.264 60 L C -0.887 175.650 176.870 -0.555 0.000 1.008 60 L CA -1.067 53.517 54.840 -0.427 0.000 0.819 60 L CB 2.354 44.243 42.059 -0.283 0.000 1.339 60 L HN 0.469 nan 8.230 nan 0.000 0.420 61 I N 0.821 121.246 120.570 -0.240 0.000 2.509 61 I HA 0.289 4.457 4.170 -0.003 0.000 0.293 61 I C 0.407 176.524 176.117 -0.000 0.000 1.020 61 I CA -0.453 60.786 61.300 -0.102 0.000 1.088 61 I CB 2.302 40.336 38.000 0.057 0.000 1.267 61 I HN 0.730 nan 8.210 nan 0.000 0.430 62 S N 4.802 120.483 115.700 -0.031 0.000 2.600 62 S HA 0.187 4.655 4.470 -0.003 0.000 0.265 62 S C 0.122 174.814 174.600 0.154 0.000 1.325 62 S CA -0.735 57.498 58.200 0.056 0.000 1.002 62 S CB 0.740 63.877 63.200 -0.106 0.000 0.921 62 S HN 0.673 nan 8.310 nan 0.000 0.554 63 E N 1.025 121.428 120.200 0.338 0.000 2.438 63 E HA 0.210 4.558 4.350 -0.003 0.000 0.261 63 E C 0.684 177.330 176.600 0.076 0.000 1.103 63 E CA -0.297 56.202 56.400 0.165 0.000 0.959 63 E CB -0.247 29.603 29.700 0.250 0.000 0.958 63 E HN 0.822 nan 8.360 nan 0.000 0.447 64 G N 1.525 110.219 108.800 -0.176 0.000 2.321 64 G HA2 0.142 4.100 3.960 -0.003 0.000 0.237 64 G HA3 0.142 4.100 3.960 -0.003 0.000 0.237 64 G C -0.590 174.566 174.900 0.427 0.000 1.282 64 G CA -0.082 44.956 45.100 -0.103 0.000 0.886 64 G HN 0.462 nan 8.290 nan 0.000 0.528 65 T N 3.570 118.364 114.554 0.400 0.000 2.824 65 T HA 0.394 4.742 4.350 -0.003 0.000 0.282 65 T C 0.620 175.470 174.700 0.251 0.000 0.993 65 T CA -0.439 61.871 62.100 0.351 0.000 0.967 65 T CB 1.284 70.295 68.868 0.240 0.000 0.960 65 T HN 0.481 nan 8.240 nan 0.000 0.441 66 M N 2.618 122.332 119.600 0.190 0.000 2.251 66 M HA 0.044 4.522 4.480 -0.003 0.000 0.343 66 M C 1.445 177.822 176.300 0.127 0.000 1.245 66 M CA 0.096 55.444 55.300 0.080 0.000 1.061 66 M CB 0.488 33.184 32.600 0.160 0.000 1.723 66 M HN 0.567 nan 8.290 nan 0.000 0.449 67 V N -0.757 119.132 119.914 -0.043 0.000 3.621 67 V HA 0.308 4.426 4.120 -0.003 0.000 0.285 67 V C 0.328 176.399 176.094 -0.038 0.000 1.346 67 V CA 0.511 62.758 62.300 -0.089 0.000 1.104 67 V CB -0.658 30.862 31.823 -0.505 0.000 0.913 67 V HN 0.924 nan 8.190 nan 0.000 0.432 68 S N -1.843 113.762 115.700 -0.157 0.000 2.645 68 S HA 0.568 5.036 4.470 -0.003 0.000 0.268 68 S C -3.529 170.639 174.600 -0.720 0.000 1.110 68 S CA -0.916 56.950 58.200 -0.557 0.000 0.823 68 S CB 1.037 64.089 63.200 -0.246 0.000 1.091 68 S HN 0.041 nan 8.310 nan 0.000 0.466 69 P HA 0.477 nan 4.420 nan 0.000 0.271 69 P C 1.060 178.214 177.300 -0.243 0.000 1.216 69 P CA 1.578 64.415 63.100 -0.439 0.000 0.776 69 P CB 0.510 32.017 31.700 -0.321 0.000 0.881 70 G N 1.975 110.679 108.800 -0.161 0.000 2.199 70 G HA2 -0.293 3.664 3.960 -0.003 0.000 0.254 70 G HA3 -0.293 3.664 3.960 -0.003 0.000 0.254 70 G C 0.991 175.733 174.900 -0.264 0.000 0.982 70 G CA 0.537 45.565 45.100 -0.121 0.000 0.632 70 G HN 0.619 nan 8.290 nan 0.000 0.529 71 S N -0.390 115.018 115.700 -0.488 0.000 2.593 71 S HA 0.697 5.165 4.470 -0.003 0.000 0.217 71 S C 1.083 175.237 174.600 -0.744 0.000 0.966 71 S CA 1.139 58.727 58.200 -1.020 0.000 0.914 71 S CB 0.403 62.950 63.200 -1.089 0.000 0.776 71 S HN 1.846 nan 8.310 nan 0.000 0.523 72 A N 0.186 122.712 122.820 -0.490 0.000 2.295 72 A HA 0.762 5.080 4.320 -0.003 0.000 0.318 72 A C 0.802 178.032 177.584 -0.590 0.000 1.134 72 A CA -0.364 51.331 52.037 -0.570 0.000 0.827 72 A CB 0.984 19.756 19.000 -0.380 0.000 1.136 72 A HN 0.566 nan 8.150 nan 0.000 0.493 73 G N -0.229 108.165 108.800 -0.677 0.000 4.008 73 G HA2 0.489 4.447 3.960 -0.003 0.000 0.278 73 G HA3 0.489 4.447 3.960 -0.003 0.000 0.278 73 G C -0.526 173.896 174.900 -0.797 0.000 1.021 73 G CA 0.039 44.796 45.100 -0.572 0.000 0.833 73 G HN 0.369 nan 8.290 nan 0.000 0.454 74 F N 0.537 119.965 119.950 -0.871 0.000 2.613 74 F HA 0.566 5.090 4.527 -0.004 0.000 0.314 74 F C -2.212 173.340 175.800 -0.414 0.000 1.075 74 F CA -2.304 55.443 58.000 -0.421 0.000 0.945 74 F CB 2.853 41.848 39.000 -0.007 0.000 1.310 74 F HN -0.218 nan 8.300 nan 0.000 0.467 75 P HA 0.102 nan 4.420 nan 0.000 0.277 75 P C -0.750 176.563 177.300 0.022 0.000 1.240 75 P CA 0.143 63.264 63.100 0.036 0.000 0.798 75 P CB 0.499 32.226 31.700 0.044 0.000 0.979 76 H N -1.883 117.272 119.070 0.142 0.000 2.484 76 H HA -0.126 4.428 4.556 -0.003 0.000 0.321 76 H C 0.374 175.751 175.328 0.082 0.000 1.065 76 H CA 0.507 56.605 56.048 0.082 0.000 1.118 76 H CB -2.240 27.549 29.762 0.044 0.000 1.511 76 H HN 0.309 nan 8.280 nan 0.000 0.403 77 V N -1.251 118.752 119.914 0.149 0.000 2.743 77 V HA 0.584 4.702 4.120 -0.003 0.000 0.301 77 V C -1.736 174.446 176.094 0.147 0.000 1.057 77 V CA -1.900 60.511 62.300 0.186 0.000 1.006 77 V CB 2.214 34.175 31.823 0.231 0.000 1.024 77 V HN 0.005 nan 8.190 nan 0.000 0.473 78 P HA 0.435 nan 4.420 nan 0.000 0.277 78 P C -0.081 177.331 177.300 0.186 0.000 1.240 78 P CA 0.205 63.369 63.100 0.106 0.000 0.798 78 P CB 1.584 33.323 31.700 0.065 0.000 0.979 79 G N 0.456 109.301 108.800 0.075 0.000 2.597 79 G HA2 0.607 4.565 3.960 -0.003 0.000 0.317 79 G HA3 0.607 4.565 3.960 -0.003 0.000 0.317 79 G C -0.472 174.472 174.900 0.073 0.000 1.230 79 G CA -0.790 44.315 45.100 0.008 0.000 0.996 79 G HN 0.573 nan 8.290 nan 0.000 0.490 80 I N -0.254 120.287 120.570 -0.049 0.000 4.162 80 I HA 0.141 4.309 4.170 -0.003 0.000 0.360 80 I C 0.747 176.851 176.117 -0.021 0.000 1.252 80 I CA -0.397 60.957 61.300 0.090 0.000 1.131 80 I CB 0.195 38.296 38.000 0.169 0.000 2.092 80 I HN 0.629 nan 8.210 nan 0.000 0.713 81 Y N 0.404 120.748 120.300 0.073 0.000 2.544 81 Y HA 0.391 4.940 4.550 -0.003 0.000 0.286 81 Y C 1.111 177.039 175.900 0.047 0.000 1.141 81 Y CA 0.155 58.275 58.100 0.033 0.000 1.299 81 Y CB -0.922 37.539 38.460 0.002 0.000 1.030 81 Y HN 0.170 nan 8.280 nan 0.000 0.543 82 S N -0.697 114.931 115.700 -0.119 0.000 2.726 82 S HA 0.324 4.791 4.470 -0.003 0.000 0.308 82 S C 0.192 174.793 174.600 0.002 0.000 1.115 82 S CA -0.509 57.695 58.200 0.007 0.000 0.965 82 S CB 1.570 64.752 63.200 -0.030 0.000 1.145 82 S HN 0.079 nan 8.310 nan 0.000 0.532 83 D N 0.740 121.158 120.400 0.031 0.000 2.097 83 D HA -0.069 4.569 4.640 -0.003 0.000 0.197 83 D C 1.720 178.033 176.300 0.022 0.000 0.984 83 D CA 1.457 55.478 54.000 0.036 0.000 0.826 83 D CB -0.396 40.427 40.800 0.038 0.000 0.973 83 D HN 0.822 nan 8.370 nan 0.000 0.460 84 E N 0.745 120.945 120.200 -0.000 0.000 2.049 84 E HA -0.267 4.081 4.350 -0.003 0.000 0.198 84 E C 1.946 178.527 176.600 -0.031 0.000 1.007 84 E CA 1.305 57.696 56.400 -0.015 0.000 0.809 84 E CB 0.043 29.728 29.700 -0.025 0.000 0.749 84 E HN 0.264 nan 8.360 nan 0.000 0.450 85 Q N 0.001 119.760 119.800 -0.068 0.000 2.077 85 Q HA -0.178 4.160 4.340 -0.003 0.000 0.206 85 Q C 2.362 178.426 176.000 0.107 0.000 0.989 85 Q CA 1.993 57.755 55.803 -0.068 0.000 0.853 85 Q CB -0.116 28.544 28.738 -0.129 0.000 0.907 85 Q HN 0.203 nan 8.270 nan 0.000 0.418 86 V N 1.207 121.217 119.914 0.160 0.000 2.255 86 V HA -0.275 3.843 4.120 -0.003 0.000 0.247 86 V C 2.196 178.404 176.094 0.190 0.000 1.051 86 V CA 1.884 64.329 62.300 0.242 0.000 1.018 86 V CB -0.546 31.365 31.823 0.145 0.000 0.641 86 V HN 0.355 nan 8.190 nan 0.000 0.445 87 E N 0.418 120.675 120.200 0.095 0.000 2.070 87 E HA -0.233 4.115 4.350 -0.003 0.000 0.197 87 E C 2.257 178.887 176.600 0.050 0.000 1.004 87 E CA 1.780 58.217 56.400 0.062 0.000 0.805 87 E CB -0.627 29.091 29.700 0.030 0.000 0.744 87 E HN 0.598 nan 8.360 nan 0.000 0.451 88 A N -0.591 122.234 122.820 0.009 0.000 2.119 88 A HA -0.086 4.232 4.320 -0.003 0.000 0.217 88 A C 1.960 179.520 177.584 -0.039 0.000 1.153 88 A CA 0.415 52.422 52.037 -0.050 0.000 0.692 88 A CB -0.841 18.080 19.000 -0.131 0.000 0.799 88 A HN 0.313 nan 8.150 nan 0.000 0.458 89 W N 0.471 121.771 121.300 -0.001 0.000 2.436 89 W HA -0.056 4.601 4.660 -0.003 0.000 0.284 89 W C 2.142 178.574 176.519 -0.144 0.000 1.225 89 W CA 1.120 58.453 57.345 -0.022 0.000 1.271 89 W CB 0.145 29.664 29.460 0.097 0.000 1.114 89 W HN 0.232 nan 8.180 nan 0.000 0.559 90 K N 0.447 120.937 120.400 0.150 0.000 2.089 90 K HA -0.321 3.997 4.320 -0.003 0.000 0.210 90 K C 2.075 178.664 176.600 -0.019 0.000 1.048 90 K CA 2.098 58.399 56.287 0.023 0.000 0.926 90 K CB -0.518 32.003 32.500 0.035 0.000 0.714 90 K HN 0.408 nan 8.250 nan 0.000 0.448 91 Q N 0.717 120.521 119.800 0.006 0.000 2.084 91 Q HA -0.131 4.207 4.340 -0.003 0.000 0.202 91 Q C 2.054 178.045 176.000 -0.015 0.000 0.978 91 Q CA 1.668 57.467 55.803 -0.006 0.000 0.844 91 Q CB -0.513 28.225 28.738 0.001 0.000 0.898 91 Q HN 0.070 nan 8.270 nan 0.000 0.426 92 V N 1.537 121.461 119.914 0.017 0.000 2.237 92 V HA -0.251 3.867 4.120 -0.003 0.000 0.245 92 V C 2.544 178.553 176.094 -0.142 0.000 1.046 92 V CA 1.730 64.052 62.300 0.037 0.000 1.007 92 V CB -0.610 31.340 31.823 0.212 0.000 0.638 92 V HN 0.260 nan 8.190 nan 0.000 0.445 93 V N 0.004 119.732 119.914 -0.311 0.000 2.332 93 V HA -0.317 3.801 4.120 -0.003 0.000 0.248 93 V C 2.436 178.224 176.094 -0.510 0.000 1.055 93 V CA 2.305 64.240 62.300 -0.608 0.000 1.038 93 V CB -0.801 30.582 31.823 -0.733 0.000 0.651 93 V HN 0.623 nan 8.190 nan 0.000 0.450 94 E N 0.266 120.323 120.200 -0.239 0.000 2.110 94 E HA -0.174 4.174 4.350 -0.003 0.000 0.193 94 E C 2.280 178.826 176.600 -0.090 0.000 0.988 94 E CA 1.264 57.600 56.400 -0.107 0.000 0.804 94 E CB -0.368 29.309 29.700 -0.038 0.000 0.745 94 E HN 0.613 nan 8.360 nan 0.000 0.458 95 A N 0.659 123.425 122.820 -0.090 0.000 2.015 95 A HA -0.104 4.214 4.320 -0.003 0.000 0.219 95 A C 2.351 179.894 177.584 -0.069 0.000 1.163 95 A CA 0.918 52.925 52.037 -0.049 0.000 0.646 95 A CB -0.199 18.794 19.000 -0.011 0.000 0.806 95 A HN 0.110 nan 8.150 nan 0.000 0.448 96 V N -1.012 118.807 119.914 -0.158 0.000 2.379 96 V HA -0.107 4.011 4.120 -0.003 0.000 0.243 96 V C 2.332 178.354 176.094 -0.120 0.000 1.035 96 V CA 1.633 63.828 62.300 -0.175 0.000 1.035 96 V CB -0.877 30.761 31.823 -0.309 0.000 0.673 96 V HN 0.620 nan 8.190 nan 0.000 0.457 97 H N 0.677 119.668 119.070 -0.132 0.000 2.389 97 H HA 0.041 4.595 4.556 -0.004 0.000 0.299 97 H C 2.356 177.621 175.328 -0.105 0.000 1.081 97 H CA 1.304 57.267 56.048 -0.141 0.000 1.345 97 H CB -0.660 29.033 29.762 -0.115 0.000 1.393 97 H HN 0.422 nan 8.280 nan 0.000 0.520 98 A N 1.250 124.096 122.820 0.043 0.000 1.940 98 A HA -0.176 4.142 4.320 -0.003 0.000 0.219 98 A C 1.991 179.574 177.584 -0.001 0.000 1.176 98 A CA 1.535 53.580 52.037 0.014 0.000 0.631 98 A CB -0.249 18.752 19.000 0.002 0.000 0.814 98 A HN 0.323 nan 8.150 nan 0.000 0.446 99 K N -1.228 119.167 120.400 -0.008 0.000 2.437 99 K HA 0.269 4.587 4.320 -0.003 0.000 0.198 99 K C 0.847 177.433 176.600 -0.023 0.000 1.024 99 K CA 0.379 56.662 56.287 -0.007 0.000 1.148 99 K CB -0.082 32.419 32.500 0.002 0.000 0.860 99 K HN 0.617 nan 8.250 nan 0.000 0.515 100 G N 1.344 110.114 108.800 -0.050 0.000 2.179 100 G HA2 -0.260 3.698 3.960 -0.003 0.000 0.257 100 G HA3 -0.260 3.698 3.960 -0.003 0.000 0.257 100 G C 0.321 175.078 174.900 -0.239 0.000 1.010 100 G CA 0.096 45.120 45.100 -0.127 0.000 0.736 100 G HN 0.496 nan 8.290 nan 0.000 0.513 101 G N -1.279 107.410 108.800 -0.185 0.000 2.488 101 G HA2 0.708 4.666 3.960 -0.003 0.000 0.318 101 G HA3 0.708 4.666 3.960 -0.003 0.000 0.318 101 G C -0.558 174.126 174.900 -0.360 0.000 1.188 101 G CA -1.131 43.837 45.100 -0.219 0.000 0.944 101 G HN 0.275 nan 8.290 nan 0.000 0.495 102 F N -0.430 119.484 119.950 -0.061 0.000 2.469 102 F HA 0.601 5.126 4.527 -0.003 0.000 0.332 102 F C 0.230 175.740 175.800 -0.485 0.000 1.103 102 F CA -0.734 57.176 58.000 -0.151 0.000 0.979 102 F CB 2.264 41.152 39.000 -0.188 0.000 1.137 102 F HN 0.214 nan 8.300 nan 0.000 0.463 103 I N 3.618 124.098 120.570 -0.150 0.000 2.569 103 I HA 0.452 4.620 4.170 -0.003 0.000 0.290 103 I C -1.672 174.560 176.117 0.191 0.000 1.088 103 I CA -0.450 60.702 61.300 -0.247 0.000 1.047 103 I CB 1.351 39.189 38.000 -0.271 0.000 1.237 103 I HN 0.504 nan 8.210 nan 0.000 0.421 104 F N 6.129 125.915 119.950 -0.273 0.000 2.492 104 F HA 0.405 4.930 4.527 -0.004 0.000 0.327 104 F C 0.034 175.650 175.800 -0.307 0.000 1.079 104 F CA -1.040 56.878 58.000 -0.137 0.000 0.967 104 F CB 1.801 40.796 39.000 -0.009 0.000 1.169 104 F HN 0.391 nan 8.300 nan 0.000 0.472 105 C N 4.799 123.744 119.300 -0.591 0.000 2.265 105 C HA 0.237 4.695 4.460 -0.003 0.000 0.332 105 C C 0.248 174.977 174.990 -0.435 0.000 1.248 105 C CA -0.455 57.948 59.018 -1.025 0.000 1.727 105 C CB -0.030 26.466 27.740 -2.074 0.000 2.348 105 C HN 0.838 nan 8.230 nan 0.000 0.519 106 Q N 4.798 124.470 119.800 -0.213 0.000 2.337 106 Q HA 0.306 4.644 4.340 -0.003 0.000 0.270 106 Q C -0.875 175.126 176.000 0.002 0.000 1.002 106 Q CA 0.043 55.819 55.803 -0.045 0.000 0.888 106 Q CB 0.626 29.357 28.738 -0.010 0.000 1.222 106 Q HN 0.798 nan 8.270 nan 0.000 0.400 107 L N 4.928 126.208 121.223 0.094 0.000 2.261 107 L HA 0.309 4.647 4.340 -0.003 0.000 0.289 107 L C -0.782 176.304 176.870 0.360 0.000 1.059 107 L CA -0.454 54.489 54.840 0.171 0.000 0.816 107 L CB 0.142 42.383 42.059 0.303 0.000 1.191 107 L HN 0.675 nan 8.230 nan 0.000 0.431 108 W N 5.157 126.464 121.300 0.012 0.000 2.619 108 W HA 0.371 5.028 4.660 -0.004 0.000 0.327 108 W C -0.972 175.517 176.519 -0.050 0.000 1.027 108 W CA -0.612 56.730 57.345 -0.005 0.000 1.233 108 W CB 0.855 30.290 29.460 -0.042 0.000 1.370 108 W HN 0.357 nan 8.180 nan 0.000 0.453 109 H N 5.478 124.534 119.070 -0.024 0.000 2.744 109 H HA 0.273 4.828 4.556 -0.002 0.000 0.339 109 H C 0.677 175.876 175.328 -0.214 0.000 1.004 109 H CA -0.057 55.890 56.048 -0.168 0.000 1.257 109 H CB 1.906 31.738 29.762 0.116 0.000 1.552 109 H HN 0.408 nan 8.280 nan 0.000 0.522 110 V N 2.725 122.459 119.914 -0.299 0.000 3.217 110 V HA 0.216 4.333 4.120 -0.003 0.000 0.264 110 V C 1.413 177.691 176.094 0.307 0.000 1.135 110 V CA 1.028 63.336 62.300 0.013 0.000 1.142 110 V CB -0.947 30.749 31.823 -0.212 0.000 0.754 110 V HN 0.961 nan 8.190 nan 0.000 0.484 111 G N 2.553 111.634 108.800 0.468 0.000 2.634 111 G HA2 -0.464 3.494 3.960 -0.003 0.000 0.309 111 G HA3 -0.464 3.494 3.960 -0.003 0.000 0.309 111 G C 1.055 176.022 174.900 0.112 0.000 1.265 111 G CA 1.534 46.769 45.100 0.225 0.000 0.998 111 G HN 0.976 nan 8.290 nan 0.000 0.551 112 R N 0.686 121.185 120.500 -0.001 0.000 2.193 112 R HA 0.291 4.629 4.340 -0.003 0.000 0.229 112 R C 1.907 178.178 176.300 -0.048 0.000 1.110 112 R CA 1.763 57.838 56.100 -0.041 0.000 0.988 112 R CB -0.403 29.825 30.300 -0.120 0.000 0.871 112 R HN 1.358 nan 8.270 nan 0.000 0.458 113 A N 1.323 124.099 122.820 -0.075 0.000 3.051 113 A HA 0.241 4.559 4.320 -0.003 0.000 0.257 113 A C -0.045 177.706 177.584 0.278 0.000 1.785 113 A CA -0.075 51.875 52.037 -0.145 0.000 1.420 113 A CB -0.241 18.697 19.000 -0.103 0.000 1.063 113 A HN 0.448 nan 8.150 nan 0.000 0.630 114 S N -0.610 115.305 115.700 0.358 0.000 3.121 114 S HA 0.705 5.173 4.470 -0.003 0.000 0.324 114 S C -1.212 173.643 174.600 0.425 0.000 1.192 114 S CA -0.473 57.927 58.200 0.334 0.000 0.937 114 S CB 1.242 64.546 63.200 0.173 0.000 1.336 114 S HN 0.768 nan 8.310 nan 0.000 0.664 115 H N -0.973 118.261 119.070 0.272 0.000 3.042 115 H HA 0.510 5.064 4.556 -0.003 0.000 0.346 115 H C 0.605 175.938 175.328 0.008 0.000 1.294 115 H CA 0.243 56.346 56.048 0.093 0.000 1.141 115 H CB 1.561 31.309 29.762 -0.023 0.000 1.872 115 H HN 0.718 nan 8.280 nan 0.000 0.541 116 A N 2.494 125.150 122.820 -0.273 0.000 1.997 116 A HA -0.146 4.171 4.320 -0.003 0.000 0.221 116 A C 2.142 179.734 177.584 0.014 0.000 1.172 116 A CA 2.164 54.135 52.037 -0.109 0.000 0.645 116 A CB -0.755 18.130 19.000 -0.192 0.000 0.813 116 A HN 0.370 nan 8.150 nan 0.000 0.454 117 V N -1.846 118.148 119.914 0.134 0.000 2.568 117 V HA -0.275 3.843 4.120 -0.003 0.000 0.253 117 V C 1.930 177.832 176.094 -0.319 0.000 1.072 117 V CA 1.889 64.061 62.300 -0.213 0.000 1.084 117 V CB -0.967 30.525 31.823 -0.552 0.000 0.676 117 V HN 0.765 nan 8.190 nan 0.000 0.469 118 Y N -1.749 118.568 120.300 0.029 0.000 2.458 118 Y HA 0.277 4.825 4.550 -0.004 0.000 0.256 118 Y C 1.171 177.050 175.900 -0.036 0.000 1.159 118 Y CA -0.480 57.605 58.100 -0.025 0.000 1.261 118 Y CB 0.427 38.861 38.460 -0.044 0.000 1.119 118 Y HN 0.234 nan 8.280 nan 0.000 0.524 119 Q N 2.105 121.954 119.800 0.081 0.000 2.245 119 Q HA 0.285 4.623 4.340 -0.003 0.000 0.256 119 Q C -2.569 173.433 176.000 0.004 0.000 0.942 119 Q CA -2.591 53.231 55.803 0.032 0.000 0.896 119 Q CB 1.077 29.823 28.738 0.014 0.000 1.272 119 Q HN 0.038 nan 8.270 nan 0.000 0.442 120 P HA -0.022 nan 4.420 nan 0.000 0.267 120 P C -0.294 176.997 177.300 -0.014 0.000 1.205 120 P CA 0.179 63.271 63.100 -0.013 0.000 0.765 120 P CB 0.471 32.156 31.700 -0.025 0.000 0.828 121 N N 1.785 120.477 118.700 -0.013 0.000 2.782 121 N HA -0.176 4.562 4.740 -0.003 0.000 0.251 121 N C 0.865 176.362 175.510 -0.022 0.000 1.101 121 N CA 1.533 54.573 53.050 -0.016 0.000 0.764 121 N CB -2.073 36.405 38.487 -0.016 0.000 1.122 121 N HN 0.908 nan 8.380 nan 0.000 0.561 122 G N -0.546 108.240 108.800 -0.024 0.000 2.356 122 G HA2 -0.163 3.795 3.960 -0.003 0.000 0.296 122 G HA3 -0.163 3.795 3.960 -0.003 0.000 0.296 122 G C 0.686 175.559 174.900 -0.044 0.000 1.022 122 G CA 1.108 46.188 45.100 -0.033 0.000 0.961 122 G HN 0.866 nan 8.290 nan 0.000 0.510 123 G N -0.907 107.872 108.800 -0.036 0.000 2.537 123 G HA2 0.606 4.564 3.960 -0.003 0.000 0.297 123 G HA3 0.606 4.564 3.960 -0.003 0.000 0.297 123 G C 0.288 175.160 174.900 -0.047 0.000 1.310 123 G CA 0.214 45.291 45.100 -0.039 0.000 1.027 123 G HN 0.745 nan 8.290 nan 0.000 0.505 124 S N 1.780 117.454 115.700 -0.042 0.000 2.481 124 S HA 0.349 4.817 4.470 -0.003 0.000 0.276 124 S C -2.112 172.478 174.600 -0.017 0.000 1.247 124 S CA -0.565 57.610 58.200 -0.042 0.000 1.053 124 S CB 1.228 64.403 63.200 -0.041 0.000 0.925 124 S HN 0.302 nan 8.310 nan 0.000 0.491 125 P HA 0.143 nan 4.420 nan 0.000 0.269 125 P C -0.230 177.081 177.300 0.018 0.000 1.217 125 P CA -0.447 62.673 63.100 0.035 0.000 0.783 125 P CB 0.263 32.002 31.700 0.065 0.000 0.898 126 I N -1.500 119.093 120.570 0.037 0.000 2.918 126 I HA 0.827 4.995 4.170 -0.003 0.000 0.316 126 I C 0.296 176.379 176.117 -0.057 0.000 1.001 126 I CA -0.483 60.806 61.300 -0.018 0.000 1.142 126 I CB 1.436 39.420 38.000 -0.027 0.000 1.356 126 I HN 0.298 nan 8.210 nan 0.000 0.524 127 S N 0.077 115.698 115.700 -0.132 0.000 2.694 127 S HA 0.422 4.890 4.470 -0.003 0.000 0.273 127 S C 0.552 174.899 174.600 -0.423 0.000 1.180 127 S CA 0.037 58.093 58.200 -0.241 0.000 0.864 127 S CB 0.444 63.514 63.200 -0.216 0.000 1.198 127 S HN 1.025 nan 8.310 nan 0.000 0.499 128 S N 0.124 115.352 115.700 -0.786 0.000 2.439 128 S HA 0.218 4.686 4.470 -0.003 0.000 0.224 128 S C 0.979 175.285 174.600 -0.490 0.000 1.029 128 S CA 1.114 58.623 58.200 -1.152 0.000 0.946 128 S CB -0.343 61.838 63.200 -1.698 0.000 0.797 128 S HN 0.835 nan 8.310 nan 0.000 0.504 129 T N 0.164 114.502 114.554 -0.359 0.000 2.905 129 T HA 0.452 4.800 4.350 -0.003 0.000 0.283 129 T C 0.028 174.637 174.700 -0.152 0.000 1.031 129 T CA -0.807 61.167 62.100 -0.210 0.000 1.002 129 T CB 1.295 70.053 68.868 -0.183 0.000 1.200 129 T HN 0.117 nan 8.240 nan 0.000 0.560 130 N N 0.258 118.895 118.700 -0.105 0.000 2.250 130 N HA 0.161 4.899 4.740 -0.003 0.000 0.190 130 N C -0.225 175.246 175.510 -0.066 0.000 1.116 130 N CA 0.053 53.056 53.050 -0.077 0.000 0.881 130 N CB 0.453 38.905 38.487 -0.058 0.000 1.006 130 N HN 0.465 nan 8.380 nan 0.000 0.491 131 K N 2.574 122.930 120.400 -0.073 0.000 2.350 131 K HA 0.161 4.479 4.320 -0.003 0.000 0.279 131 K C -2.229 174.334 176.600 -0.062 0.000 1.027 131 K CA -1.083 55.169 56.287 -0.058 0.000 0.969 131 K CB 0.765 33.229 32.500 -0.060 0.000 0.954 131 K HN 0.070 nan 8.250 nan 0.000 0.474 132 P HA 0.212 nan 4.420 nan 0.000 0.281 132 P C -0.386 176.897 177.300 -0.029 0.000 1.264 132 P CA -0.519 62.569 63.100 -0.019 0.000 0.824 132 P CB 0.787 32.503 31.700 0.027 0.000 1.092 133 I N 1.224 121.761 120.570 -0.054 0.000 2.517 133 I HA -0.028 4.140 4.170 -0.003 0.000 0.285 133 I C 1.325 177.492 176.117 0.083 0.000 1.106 133 I CA 0.127 61.376 61.300 -0.084 0.000 1.402 133 I CB 0.056 37.848 38.000 -0.348 0.000 1.399 133 I HN 0.369 nan 8.210 nan 0.000 0.535 134 S N 4.682 120.431 115.700 0.081 0.000 2.599 134 S HA -0.078 4.390 4.470 -0.003 0.000 0.303 134 S C 1.101 175.807 174.600 0.178 0.000 1.267 134 S CA -0.172 58.097 58.200 0.115 0.000 1.055 134 S CB 0.493 63.752 63.200 0.098 0.000 0.790 134 S HN 0.762 nan 8.310 nan 0.000 0.500 135 E N 3.307 123.587 120.200 0.135 0.000 2.072 135 E HA -0.216 4.132 4.350 -0.003 0.000 0.191 135 E C 1.410 178.064 176.600 0.089 0.000 0.985 135 E CA 1.010 57.486 56.400 0.126 0.000 0.801 135 E CB -0.478 29.270 29.700 0.079 0.000 0.750 135 E HN 0.731 nan 8.360 nan 0.000 0.452 136 N N 0.843 119.578 118.700 0.057 0.000 2.137 136 N HA -0.139 4.599 4.740 -0.003 0.000 0.190 136 N C 1.800 177.295 175.510 -0.025 0.000 1.017 136 N CA 1.108 54.166 53.050 0.014 0.000 0.859 136 N CB -0.176 38.318 38.487 0.012 0.000 1.002 136 N HN 0.194 nan 8.380 nan 0.000 0.428 137 R N -0.702 119.801 120.500 0.005 0.000 2.090 137 R HA 0.080 4.418 4.340 -0.003 0.000 0.219 137 R C 0.266 176.307 176.300 -0.431 0.000 1.100 137 R CA 0.637 56.636 56.100 -0.168 0.000 0.991 137 R CB -0.030 30.281 30.300 0.019 0.000 0.893 137 R HN 0.207 nan 8.270 nan 0.000 0.443 138 W N -0.159 121.187 121.300 0.077 0.000 3.029 138 W HA 0.536 5.195 4.660 -0.003 0.000 0.339 138 W C -0.148 176.469 176.519 0.162 0.000 1.198 138 W CA -0.687 56.736 57.345 0.129 0.000 1.148 138 W CB 1.092 30.646 29.460 0.157 0.000 1.451 138 W HN -0.309 nan 8.180 nan 0.000 0.564 139 R N 0.718 121.422 120.500 0.339 0.000 2.707 139 R HA 0.588 4.926 4.340 -0.003 0.000 0.272 139 R C -1.405 174.685 176.300 -0.351 0.000 1.011 139 R CA -1.195 54.864 56.100 -0.069 0.000 0.893 139 R CB 2.505 32.804 30.300 -0.002 0.000 1.233 139 R HN 0.372 nan 8.270 nan 0.000 0.464 140 V N 2.390 121.739 119.914 -0.942 0.000 2.834 140 V HA 0.304 4.422 4.120 -0.003 0.000 0.301 140 V C -0.646 175.242 176.094 -0.345 0.000 1.066 140 V CA -0.546 61.343 62.300 -0.685 0.000 1.052 140 V CB 1.297 32.754 31.823 -0.610 0.000 1.021 140 V HN 0.531 nan 8.190 nan 0.000 0.480 141 L N 7.139 128.151 121.223 -0.352 0.000 2.265 141 L HA 0.521 4.859 4.340 -0.003 0.000 0.289 141 L C -0.444 176.285 176.870 -0.236 0.000 1.033 141 L CA 0.134 54.736 54.840 -0.396 0.000 0.814 141 L CB 0.721 42.564 42.059 -0.360 0.000 1.203 141 L HN 0.637 nan 8.230 nan 0.000 0.423 142 L N 6.897 127.955 121.223 -0.276 0.000 2.421 142 L HA 0.392 4.730 4.340 -0.003 0.000 0.263 142 L C -1.243 175.556 176.870 -0.118 0.000 1.122 142 L CA -1.706 53.003 54.840 -0.217 0.000 0.804 142 L CB 0.482 42.316 42.059 -0.373 0.000 1.150 142 L HN 0.454 nan 8.230 nan 0.000 0.457 143 P HA -0.202 nan 4.420 nan 0.000 0.218 143 P C 0.723 178.026 177.300 0.006 0.000 1.146 143 P CA 1.225 64.314 63.100 -0.019 0.000 0.820 143 P CB 0.016 31.663 31.700 -0.088 0.000 0.778 144 D N -1.994 118.371 120.400 -0.058 0.000 2.347 144 D HA -0.004 4.634 4.640 -0.003 0.000 0.215 144 D C 1.517 177.793 176.300 -0.039 0.000 0.976 144 D CA 1.142 55.119 54.000 -0.039 0.000 0.884 144 D CB -0.723 40.038 40.800 -0.065 0.000 0.915 144 D HN 0.267 nan 8.370 nan 0.000 0.526 145 G N 0.228 108.982 108.800 -0.076 0.000 2.213 145 G HA2 -0.262 3.696 3.960 -0.003 0.000 0.226 145 G HA3 -0.262 3.696 3.960 -0.003 0.000 0.226 145 G C 0.430 175.211 174.900 -0.200 0.000 0.992 145 G CA 0.352 45.399 45.100 -0.089 0.000 0.632 145 G HN 0.770 nan 8.290 nan 0.000 0.511 146 S N -0.188 115.392 115.700 -0.200 0.000 2.624 146 S HA 0.655 5.123 4.470 -0.003 0.000 0.263 146 S C -0.240 174.115 174.600 -0.408 0.000 1.287 146 S CA -0.101 57.988 58.200 -0.185 0.000 0.990 146 S CB 1.125 64.255 63.200 -0.116 0.000 0.950 146 S HN 0.492 nan 8.310 nan 0.000 0.561 147 H N -0.760 118.259 119.070 -0.086 0.000 2.547 147 H HA 0.660 5.214 4.556 -0.004 0.000 0.342 147 H C -0.088 175.167 175.328 -0.122 0.000 1.048 147 H CA -0.585 55.397 56.048 -0.110 0.000 1.204 147 H CB 1.619 31.340 29.762 -0.068 0.000 1.493 147 H HN 0.726 nan 8.280 nan 0.000 0.511 148 V N -0.454 119.405 119.914 -0.092 0.000 3.141 148 V HA 0.551 4.669 4.120 -0.003 0.000 0.312 148 V C -0.325 175.710 176.094 -0.100 0.000 1.157 148 V CA -1.436 60.815 62.300 -0.081 0.000 1.041 148 V CB 1.998 33.757 31.823 -0.107 0.000 1.071 148 V HN 0.595 nan 8.190 nan 0.000 0.441 149 K N 1.129 121.516 120.400 -0.022 0.000 2.436 149 K HA 0.283 4.601 4.320 -0.003 0.000 0.275 149 K C -1.097 175.510 176.600 0.011 0.000 0.999 149 K CA 0.064 56.355 56.287 0.006 0.000 0.980 149 K CB 0.159 32.688 32.500 0.048 0.000 0.919 149 K HN 0.641 nan 8.250 nan 0.000 0.484 150 Y N 3.568 123.925 120.300 0.094 0.000 2.425 150 Y HA 0.037 4.585 4.550 -0.003 0.000 0.331 150 Y C -1.469 174.444 175.900 0.023 0.000 1.157 150 Y CA -1.469 56.676 58.100 0.075 0.000 1.372 150 Y CB 0.077 38.565 38.460 0.047 0.000 1.253 150 Y HN 0.529 nan 8.280 nan 0.000 0.536 151 P HA 0.134 nan 4.420 nan 0.000 0.279 151 P C -1.239 176.078 177.300 0.027 0.000 1.276 151 P CA -0.886 62.224 63.100 0.016 0.000 0.801 151 P CB 1.012 32.647 31.700 -0.109 0.000 1.127 152 K N 1.851 122.246 120.400 -0.009 0.000 2.383 152 K HA 0.211 4.529 4.320 -0.003 0.000 0.286 152 K C -1.959 174.623 176.600 -0.030 0.000 1.051 152 K CA -1.464 54.812 56.287 -0.018 0.000 0.974 152 K CB -0.115 32.371 32.500 -0.024 0.000 0.968 152 K HN 0.307 nan 8.250 nan 0.000 0.475 153 P HA 0.166 nan 4.420 nan 0.000 0.284 153 P C -1.410 175.856 177.300 -0.058 0.000 1.258 153 P CA -0.602 62.470 63.100 -0.046 0.000 0.824 153 P CB 1.134 32.797 31.700 -0.063 0.000 1.038 154 R N 2.057 122.525 120.500 -0.054 0.000 2.221 154 R HA 0.517 4.855 4.340 -0.003 0.000 0.327 154 R C -0.134 176.121 176.300 -0.075 0.000 1.033 154 R CA -0.505 55.562 56.100 -0.055 0.000 0.887 154 R CB 0.346 30.620 30.300 -0.042 0.000 1.057 154 R HN 0.561 nan 8.270 nan 0.000 0.455 155 A N 5.452 128.221 122.820 -0.085 0.000 2.498 155 A HA 0.160 4.478 4.320 -0.003 0.000 0.239 155 A C 0.224 177.760 177.584 -0.080 0.000 1.068 155 A CA -0.298 51.673 52.037 -0.110 0.000 0.766 155 A CB 0.247 19.186 19.000 -0.102 0.000 1.003 155 A HN 0.798 nan 8.150 nan 0.000 0.497 156 L N 1.797 122.971 121.223 -0.082 0.000 2.467 156 L HA 0.145 4.483 4.340 -0.003 0.000 0.270 156 L C 0.572 177.410 176.870 -0.055 0.000 1.205 156 L CA -0.313 54.486 54.840 -0.068 0.000 0.828 156 L CB 0.356 42.363 42.059 -0.087 0.000 1.101 156 L HN 0.651 nan 8.230 nan 0.000 0.479 157 E N 1.143 121.313 120.200 -0.050 0.000 2.313 157 E HA 0.134 4.482 4.350 -0.003 0.000 0.276 157 E C 0.701 177.279 176.600 -0.036 0.000 1.031 157 E CA 0.098 56.482 56.400 -0.025 0.000 0.857 157 E CB 1.630 31.321 29.700 -0.015 0.000 1.040 157 E HN 0.682 nan 8.360 nan 0.000 0.408 158 A N 3.418 126.249 122.820 0.018 0.000 1.896 158 A HA -0.318 4.000 4.320 -0.003 0.000 0.220 158 A C 2.176 179.792 177.584 0.053 0.000 1.206 158 A CA 2.997 55.083 52.037 0.081 0.000 0.647 158 A CB -0.855 18.266 19.000 0.202 0.000 0.828 158 A HN 0.674 nan 8.150 nan 0.000 0.455 159 S N -0.630 115.099 115.700 0.047 0.000 2.399 159 S HA -0.192 4.276 4.470 -0.003 0.000 0.231 159 S C 1.692 176.294 174.600 0.004 0.000 1.022 159 S CA 1.509 59.732 58.200 0.037 0.000 0.983 159 S CB -0.472 62.746 63.200 0.029 0.000 0.803 159 S HN 0.669 nan 8.310 nan 0.000 0.480 160 E N 0.299 120.484 120.200 -0.025 0.000 2.516 160 E HA 0.063 4.411 4.350 -0.003 0.000 0.199 160 E C 1.448 178.004 176.600 -0.073 0.000 1.069 160 E CA 0.323 56.699 56.400 -0.039 0.000 0.876 160 E CB -0.179 29.496 29.700 -0.043 0.000 0.843 160 E HN 0.697 nan 8.360 nan 0.000 0.530 161 I N 0.652 121.150 120.570 -0.120 0.000 2.339 161 I HA -0.098 4.070 4.170 -0.003 0.000 0.245 161 I C -0.910 175.202 176.117 -0.009 0.000 1.096 161 I CA 0.389 61.580 61.300 -0.181 0.000 1.408 161 I CB -0.916 36.797 38.000 -0.479 0.000 1.092 161 I HN 0.043 nan 8.210 nan 0.000 0.423 162 P HA -0.204 nan 4.420 nan 0.000 0.220 162 P C 1.500 178.832 177.300 0.052 0.000 1.144 162 P CA 1.171 64.301 63.100 0.051 0.000 0.800 162 P CB -0.174 31.555 31.700 0.048 0.000 0.772 163 R N 0.286 120.810 120.500 0.041 0.000 2.061 163 R HA -0.083 4.255 4.340 -0.003 0.000 0.230 163 R C 1.891 178.240 176.300 0.081 0.000 1.140 163 R CA 1.593 57.720 56.100 0.045 0.000 0.940 163 R CB -1.330 28.984 30.300 0.023 0.000 0.839 163 R HN 0.041 nan 8.270 nan 0.000 0.429 164 V N 1.121 121.095 119.914 0.101 0.000 2.380 164 V HA -0.253 3.865 4.120 -0.003 0.000 0.251 164 V C 2.690 178.961 176.094 0.296 0.000 1.063 164 V CA 1.812 64.229 62.300 0.195 0.000 1.055 164 V CB -0.586 31.363 31.823 0.210 0.000 0.657 164 V HN 0.114 nan 8.190 nan 0.000 0.455 165 V N 0.069 120.109 119.914 0.209 0.000 2.287 165 V HA -0.315 3.803 4.120 -0.003 0.000 0.248 165 V C 2.596 178.781 176.094 0.151 0.000 1.053 165 V CA 2.369 64.746 62.300 0.128 0.000 1.027 165 V CB -0.713 31.120 31.823 0.017 0.000 0.646 165 V HN 0.648 nan 8.190 nan 0.000 0.447 166 E N 0.796 121.060 120.200 0.106 0.000 2.097 166 E HA -0.270 4.078 4.350 -0.003 0.000 0.196 166 E C 1.763 178.421 176.600 0.098 0.000 1.000 166 E CA 2.017 58.466 56.400 0.082 0.000 0.804 166 E CB -0.475 29.260 29.700 0.058 0.000 0.740 166 E HN 0.620 nan 8.360 nan 0.000 0.454 167 D N -0.912 119.555 120.400 0.110 0.000 2.123 167 D HA -0.178 4.460 4.640 -0.003 0.000 0.196 167 D C 1.780 178.108 176.300 0.047 0.000 0.992 167 D CA 1.156 55.195 54.000 0.065 0.000 0.833 167 D CB -0.468 40.353 40.800 0.035 0.000 0.954 167 D HN 0.353 nan 8.370 nan 0.000 0.455 168 Y N 0.454 120.778 120.300 0.040 0.000 2.242 168 Y HA -0.167 4.382 4.550 -0.002 0.000 0.291 168 Y C 2.691 178.584 175.900 -0.010 0.000 1.137 168 Y CA 0.644 58.750 58.100 0.011 0.000 1.181 168 Y CB -0.415 38.024 38.460 -0.035 0.000 0.989 168 Y HN 0.065 nan 8.280 nan 0.000 0.527 169 C N -0.507 118.878 119.300 0.141 0.000 2.453 169 C HA -0.139 4.319 4.460 -0.003 0.000 0.277 169 C C 2.716 177.735 174.990 0.048 0.000 1.262 169 C CA 0.643 59.703 59.018 0.069 0.000 1.718 169 C CB -1.332 26.439 27.740 0.051 0.000 2.031 169 C HN 0.488 nan 8.230 nan 0.000 0.480 170 L N 0.856 122.112 121.223 0.055 0.000 1.976 170 L HA -0.175 4.163 4.340 -0.003 0.000 0.209 170 L C 2.731 179.629 176.870 0.046 0.000 1.071 170 L CA 1.788 56.660 54.840 0.054 0.000 0.746 170 L CB -0.939 41.163 42.059 0.071 0.000 0.890 170 L HN 0.299 nan 8.230 nan 0.000 0.432 171 S N -0.034 115.693 115.700 0.045 0.000 2.374 171 S HA -0.275 4.193 4.470 -0.003 0.000 0.227 171 S C 2.131 176.709 174.600 -0.037 0.000 1.037 171 S CA 1.416 59.626 58.200 0.016 0.000 1.024 171 S CB -0.488 62.704 63.200 -0.014 0.000 0.861 171 S HN 0.523 nan 8.310 nan 0.000 0.456 172 A N 1.564 124.366 122.820 -0.029 0.000 1.845 172 A HA -0.034 4.284 4.320 -0.003 0.000 0.215 172 A C 2.157 179.715 177.584 -0.042 0.000 1.195 172 A CA 1.375 53.376 52.037 -0.061 0.000 0.616 172 A CB -0.923 18.059 19.000 -0.031 0.000 0.832 172 A HN 0.445 nan 8.150 nan 0.000 0.443 173 L N -0.151 121.068 121.223 -0.006 0.000 2.129 173 L HA -0.248 4.090 4.340 -0.003 0.000 0.212 173 L C 2.324 179.207 176.870 0.022 0.000 1.087 173 L CA 1.266 56.112 54.840 0.010 0.000 0.757 173 L CB -0.663 41.409 42.059 0.022 0.000 0.896 173 L HN 0.408 nan 8.230 nan 0.000 0.434 174 N N 0.114 118.828 118.700 0.023 0.000 2.106 174 N HA -0.119 4.619 4.740 -0.003 0.000 0.188 174 N C 1.936 177.477 175.510 0.052 0.000 1.029 174 N CA 1.442 54.520 53.050 0.047 0.000 0.848 174 N CB -0.367 38.154 38.487 0.056 0.000 1.007 174 N HN 0.296 nan 8.380 nan 0.000 0.423 175 A N 2.007 124.813 122.820 -0.023 0.000 1.884 175 A HA -0.178 4.140 4.320 -0.003 0.000 0.219 175 A C 2.112 179.790 177.584 0.156 0.000 1.197 175 A CA 1.329 53.342 52.037 -0.041 0.000 0.637 175 A CB -0.721 18.078 19.000 -0.335 0.000 0.827 175 A HN 0.163 nan 8.150 nan 0.000 0.450 176 I N -0.590 120.022 120.570 0.070 0.000 2.286 176 I HA -0.200 3.968 4.170 -0.003 0.000 0.248 176 I C 2.507 178.685 176.117 0.101 0.000 1.115 176 I CA 1.856 63.214 61.300 0.096 0.000 1.392 176 I CB -1.248 36.784 38.000 0.053 0.000 1.065 176 I HN 0.446 nan 8.210 nan 0.000 0.418 177 R N 1.125 121.677 120.500 0.085 0.000 2.096 177 R HA -0.116 4.222 4.340 -0.003 0.000 0.235 177 R C 2.117 178.472 176.300 0.092 0.000 1.127 177 R CA 1.608 57.756 56.100 0.080 0.000 0.968 177 R CB -0.140 30.203 30.300 0.072 0.000 0.861 177 R HN 0.317 nan 8.270 nan 0.000 0.440 178 A N -0.979 121.916 122.820 0.125 0.000 2.206 178 A HA 0.210 4.528 4.320 -0.003 0.000 0.211 178 A C 1.417 179.011 177.584 0.016 0.000 1.158 178 A CA 0.850 52.954 52.037 0.112 0.000 0.761 178 A CB -0.150 18.979 19.000 0.215 0.000 0.801 178 A HN 0.595 nan 8.150 nan 0.000 0.473 179 G N -2.217 106.619 108.800 0.060 0.000 2.179 179 G HA2 -0.220 3.738 3.960 -0.003 0.000 0.220 179 G HA3 -0.220 3.738 3.960 -0.003 0.000 0.220 179 G C 0.088 175.051 174.900 0.105 0.000 0.990 179 G CA -0.132 45.008 45.100 0.066 0.000 0.646 179 G HN 0.304 nan 8.290 nan 0.000 0.517 180 F N 1.863 121.810 119.950 -0.004 0.000 2.595 180 F HA 0.208 4.734 4.527 -0.003 0.000 0.359 180 F C 1.678 177.545 175.800 0.111 0.000 1.147 180 F CA 0.803 58.787 58.000 -0.027 0.000 1.341 180 F CB 0.557 39.441 39.000 -0.192 0.000 1.104 180 F HN 0.021 nan 8.300 nan 0.000 0.603 181 D N 1.388 122.059 120.400 0.453 0.000 2.348 181 D HA 0.123 4.761 4.640 -0.003 0.000 0.216 181 D C 1.003 177.461 176.300 0.265 0.000 0.970 181 D CA 1.055 55.360 54.000 0.509 0.000 0.889 181 D CB 0.277 41.442 40.800 0.608 0.000 0.912 181 D HN 0.691 nan 8.370 nan 0.000 0.524 182 G N 0.336 109.025 108.800 -0.184 0.000 2.336 182 G HA2 0.375 4.333 3.960 -0.003 0.000 0.286 182 G HA3 0.375 4.333 3.960 -0.003 0.000 0.286 182 G C -1.826 172.554 174.900 -0.867 0.000 1.269 182 G CA -0.475 44.107 45.100 -0.863 0.000 0.873 182 G HN 0.101 nan 8.290 nan 0.000 0.494 183 I N -2.519 117.544 120.570 -0.844 0.000 3.074 183 I HA 0.922 5.089 4.170 -0.003 0.000 0.310 183 I C -0.688 175.293 176.117 -0.228 0.000 1.153 183 I CA -1.292 59.747 61.300 -0.435 0.000 0.993 183 I CB 2.353 40.173 38.000 -0.299 0.000 1.237 183 I HN 0.792 nan 8.210 nan 0.000 0.443 184 E N 2.517 122.704 120.200 -0.022 0.000 2.263 184 E HA 0.591 4.939 4.350 -0.003 0.000 0.264 184 E C -1.511 175.109 176.600 0.033 0.000 0.923 184 E CA -0.916 55.524 56.400 0.068 0.000 0.802 184 E CB 1.726 31.582 29.700 0.260 0.000 1.228 184 E HN 0.604 nan 8.360 nan 0.000 0.417 185 I N 3.715 124.290 120.570 0.008 0.000 2.328 185 I HA 0.100 4.268 4.170 -0.003 0.000 0.287 185 I C -0.280 175.898 176.117 0.101 0.000 1.012 185 I CA -0.512 60.817 61.300 0.049 0.000 1.195 185 I CB 0.657 38.627 38.000 -0.050 0.000 1.350 185 I HN 0.579 nan 8.210 nan 0.000 0.464 186 H N 6.262 125.374 119.070 0.071 0.000 3.008 186 H HA 0.360 4.914 4.556 -0.004 0.000 0.268 186 H C 0.808 176.196 175.328 0.099 0.000 1.323 186 H CA -0.438 55.630 56.048 0.033 0.000 1.401 186 H CB 0.551 30.351 29.762 0.062 0.000 1.556 186 H HN 0.710 nan 8.280 nan 0.000 0.502 187 G N 2.799 111.760 108.800 0.269 0.000 3.605 187 G HA2 0.500 4.458 3.960 -0.003 0.000 0.277 187 G HA3 0.500 4.458 3.960 -0.003 0.000 0.277 187 G C 0.319 175.327 174.900 0.180 0.000 1.093 187 G CA 0.407 45.620 45.100 0.189 0.000 0.821 187 G HN 0.759 nan 8.290 nan 0.000 0.532 188 A N -0.799 122.174 122.820 0.256 0.000 4.015 188 A HA 0.649 4.967 4.320 -0.003 0.000 0.233 188 A C 0.603 178.381 177.584 0.323 0.000 0.909 188 A CA -0.063 52.060 52.037 0.143 0.000 0.683 188 A CB -0.175 18.792 19.000 -0.054 0.000 1.540 188 A HN 0.523 nan 8.150 nan 0.000 0.809 189 H N -0.908 118.301 119.070 0.231 0.000 2.884 189 H HA -0.210 4.344 4.556 -0.003 0.000 0.289 189 H C 1.214 176.468 175.328 -0.123 0.000 1.142 189 H CA 1.102 57.254 56.048 0.172 0.000 1.158 189 H CB -1.413 28.599 29.762 0.417 0.000 1.325 189 H HN 2.293 nan 8.280 nan 0.000 0.366 190 G N -1.470 107.295 108.800 -0.059 0.000 2.148 190 G HA2 -0.360 3.598 3.960 -0.003 0.000 0.254 190 G HA3 -0.360 3.598 3.960 -0.003 0.000 0.254 190 G C 0.050 174.729 174.900 -0.368 0.000 0.981 190 G CA 0.577 45.504 45.100 -0.289 0.000 0.670 190 G HN 0.617 nan 8.290 nan 0.000 0.528 191 Y N -1.411 118.964 120.300 0.125 0.000 2.344 191 Y HA 0.519 5.067 4.550 -0.004 0.000 0.330 191 Y C 1.794 177.757 175.900 0.104 0.000 1.330 191 Y CA -0.655 57.505 58.100 0.099 0.000 1.479 191 Y CB 0.141 38.663 38.460 0.103 0.000 1.428 191 Y HN 0.050 nan 8.280 nan 0.000 0.544 192 L N 0.942 122.373 121.223 0.347 0.000 1.987 192 L HA -0.331 4.007 4.340 -0.003 0.000 0.230 192 L C 1.923 179.041 176.870 0.413 0.000 1.089 192 L CA 1.943 56.947 54.840 0.273 0.000 0.802 192 L CB -1.039 41.149 42.059 0.215 0.000 0.905 192 L HN 0.736 nan 8.230 nan 0.000 0.441 193 I N -0.735 120.155 120.570 0.534 0.000 2.185 193 I HA -0.352 3.816 4.170 -0.003 0.000 0.246 193 I C 2.258 178.624 176.117 0.416 0.000 1.088 193 I CA 1.817 63.459 61.300 0.570 0.000 1.347 193 I CB -0.597 37.554 38.000 0.253 0.000 1.041 193 I HN 0.450 nan 8.210 nan 0.000 0.415 194 D N 0.686 121.252 120.400 0.276 0.000 2.117 194 D HA -0.198 4.440 4.640 -0.003 0.000 0.197 194 D C 2.203 178.571 176.300 0.113 0.000 0.987 194 D CA 1.289 55.394 54.000 0.175 0.000 0.829 194 D CB -0.081 40.797 40.800 0.131 0.000 0.961 194 D HN 0.340 nan 8.370 nan 0.000 0.460 195 Q N -1.368 118.463 119.800 0.052 0.000 2.376 195 Q HA -0.141 4.197 4.340 -0.003 0.000 0.211 195 Q C 1.439 177.304 176.000 -0.225 0.000 0.986 195 Q CA 0.801 56.528 55.803 -0.127 0.000 0.886 195 Q CB -0.099 28.503 28.738 -0.226 0.000 0.927 195 Q HN 0.399 nan 8.270 nan 0.000 0.457 196 F N -1.183 118.782 119.950 0.026 0.000 2.582 196 F HA 0.080 4.603 4.527 -0.007 0.000 0.290 196 F C 1.620 177.470 175.800 0.084 0.000 1.115 196 F CA 0.210 58.239 58.000 0.049 0.000 1.445 196 F CB 0.338 39.403 39.000 0.109 0.000 1.126 196 F HN -0.031 nan 8.300 nan 0.000 0.574 197 L N -0.497 120.874 121.223 0.247 0.000 2.068 197 L HA -0.022 4.316 4.340 -0.003 0.000 0.204 197 L C 0.776 177.703 176.870 0.095 0.000 1.076 197 L CA 0.745 55.682 54.840 0.162 0.000 0.753 197 L CB -0.318 41.822 42.059 0.135 0.000 0.910 197 L HN -0.222 nan 8.230 nan 0.000 0.439 198 K N 1.872 122.309 120.400 0.062 0.000 2.379 198 K HA -0.023 4.295 4.320 -0.003 0.000 0.284 198 K C 0.562 177.169 176.600 0.012 0.000 1.044 198 K CA 0.078 56.383 56.287 0.030 0.000 0.974 198 K CB 0.768 33.274 32.500 0.009 0.000 0.962 198 K HN 0.233 nan 8.250 nan 0.000 0.474 199 D N 2.444 122.855 120.400 0.018 0.000 2.312 199 D HA -0.104 4.534 4.640 -0.003 0.000 0.211 199 D C 1.161 177.457 176.300 -0.006 0.000 0.964 199 D CA 0.824 54.830 54.000 0.009 0.000 0.877 199 D CB 0.080 40.890 40.800 0.017 0.000 0.924 199 D HN 0.619 nan 8.370 nan 0.000 0.515 200 G N 0.681 109.477 108.800 -0.007 0.000 2.484 200 G HA2 -0.040 3.918 3.960 -0.003 0.000 0.218 200 G HA3 -0.040 3.918 3.960 -0.003 0.000 0.218 200 G C 1.739 176.616 174.900 -0.038 0.000 1.130 200 G CA 0.312 45.404 45.100 -0.015 0.000 0.784 200 G HN 0.363 nan 8.290 nan 0.000 0.543 201 I N -0.706 119.830 120.570 -0.056 0.000 3.565 201 I HA 0.107 4.274 4.170 -0.003 0.000 0.287 201 I C 0.607 176.656 176.117 -0.113 0.000 1.193 201 I CA -0.203 61.040 61.300 -0.095 0.000 1.402 201 I CB 0.169 38.095 38.000 -0.124 0.000 1.284 201 I HN -0.071 nan 8.210 nan 0.000 0.454 202 N N 3.100 121.743 118.700 -0.096 0.000 2.498 202 N HA -0.070 4.668 4.740 -0.003 0.000 0.277 202 N C -0.131 175.342 175.510 -0.062 0.000 1.208 202 N CA 0.310 53.298 53.050 -0.103 0.000 1.029 202 N CB 0.059 38.520 38.487 -0.043 0.000 1.403 202 N HN 0.277 nan 8.380 nan 0.000 0.500 203 D N 1.450 121.804 120.400 -0.077 0.000 2.370 203 D HA 0.028 4.666 4.640 -0.003 0.000 0.230 203 D C 0.387 176.665 176.300 -0.036 0.000 1.143 203 D CA -0.120 53.851 54.000 -0.047 0.000 0.834 203 D CB 0.031 40.801 40.800 -0.049 0.000 0.944 203 D HN 0.254 nan 8.370 nan 0.000 0.504 204 R N -0.677 119.804 120.500 -0.032 0.000 2.726 204 R HA 0.359 4.697 4.340 -0.003 0.000 0.272 204 R C 1.099 177.412 176.300 0.021 0.000 1.097 204 R CA 0.669 56.769 56.100 -0.000 0.000 1.198 204 R CB 0.594 30.915 30.300 0.036 0.000 1.114 204 R HN 0.298 nan 8.270 nan 0.000 0.550 205 T N -4.095 110.479 114.554 0.033 0.000 3.092 205 T HA -0.002 4.346 4.350 -0.003 0.000 0.273 205 T C 0.314 175.038 174.700 0.040 0.000 0.898 205 T CA -0.367 61.751 62.100 0.030 0.000 0.868 205 T CB 0.065 68.944 68.868 0.017 0.000 1.228 205 T HN 0.629 nan 8.240 nan 0.000 0.555 206 D N 2.170 122.609 120.400 0.065 0.000 2.376 206 D HA 0.008 4.646 4.640 -0.003 0.000 0.281 206 D C 1.633 177.973 176.300 0.067 0.000 1.215 206 D CA -0.216 53.828 54.000 0.073 0.000 1.062 206 D CB 0.165 41.029 40.800 0.108 0.000 1.124 206 D HN 0.244 nan 8.370 nan 0.000 0.550 207 Q N -1.113 118.718 119.800 0.051 0.000 2.561 207 Q HA -0.153 4.184 4.340 -0.003 0.000 0.217 207 Q C -0.277 175.576 176.000 -0.244 0.000 0.980 207 Q CA 0.933 56.675 55.803 -0.102 0.000 0.927 207 Q CB -0.712 27.921 28.738 -0.176 0.000 0.980 207 Q HN 0.573 nan 8.270 nan 0.000 0.525 208 Y N -0.053 120.292 120.300 0.076 0.000 2.562 208 Y HA 0.594 5.146 4.550 0.003 0.000 0.363 208 Y C 0.622 176.616 175.900 0.157 0.000 0.991 208 Y CA -0.148 58.033 58.100 0.135 0.000 1.121 208 Y CB 1.301 39.882 38.460 0.202 0.000 1.159 208 Y HN 0.221 nan 8.280 nan 0.000 0.651 209 G N -1.433 107.477 108.800 0.183 0.000 2.315 209 G HA2 0.435 4.393 3.960 -0.003 0.000 0.294 209 G HA3 0.435 4.393 3.960 -0.003 0.000 0.294 209 G C 0.172 175.113 174.900 0.067 0.000 1.300 209 G CA 0.006 45.182 45.100 0.128 0.000 0.843 209 G HN 0.869 nan 8.290 nan 0.000 0.527 210 G N -0.328 108.501 108.800 0.048 0.000 4.163 210 G HA2 0.013 3.971 3.960 -0.003 0.000 0.300 210 G HA3 0.013 3.971 3.960 -0.003 0.000 0.300 210 G C 1.204 176.121 174.900 0.029 0.000 1.488 210 G CA 1.355 46.473 45.100 0.030 0.000 1.052 210 G HN 2.530 nan 8.290 nan 0.000 0.687 211 S N 1.313 117.027 115.700 0.024 0.000 2.572 211 S HA 0.567 5.035 4.470 -0.003 0.000 0.279 211 S C 1.604 176.222 174.600 0.030 0.000 1.341 211 S CA 0.128 58.340 58.200 0.020 0.000 1.043 211 S CB 1.296 64.502 63.200 0.009 0.000 0.887 211 S HN 0.740 nan 8.310 nan 0.000 0.516 212 I N 1.842 122.430 120.570 0.029 0.000 2.248 212 I HA -0.257 3.911 4.170 -0.003 0.000 0.248 212 I C 2.825 178.964 176.117 0.037 0.000 1.107 212 I CA 1.637 62.959 61.300 0.037 0.000 1.373 212 I CB -0.981 37.039 38.000 0.032 0.000 1.055 212 I HN 0.877 nan 8.210 nan 0.000 0.418 213 A N 1.118 123.951 122.820 0.023 0.000 1.851 213 A HA -0.275 4.043 4.320 -0.003 0.000 0.216 213 A C 2.076 179.666 177.584 0.011 0.000 1.195 213 A CA 2.462 54.506 52.037 0.012 0.000 0.622 213 A CB -0.878 18.121 19.000 -0.002 0.000 0.831 213 A HN 0.399 nan 8.150 nan 0.000 0.444 214 N N -0.446 118.258 118.700 0.006 0.000 2.223 214 N HA -0.104 4.634 4.740 -0.003 0.000 0.185 214 N C 1.738 177.298 175.510 0.083 0.000 1.016 214 N CA 1.058 54.106 53.050 -0.004 0.000 0.863 214 N CB -0.315 38.165 38.487 -0.012 0.000 0.983 214 N HN 0.459 nan 8.380 nan 0.000 0.429 215 R N -0.790 119.773 120.500 0.105 0.000 2.193 215 R HA 0.037 4.375 4.340 -0.003 0.000 0.229 215 R C 1.245 177.656 176.300 0.184 0.000 1.110 215 R CA 0.715 56.915 56.100 0.168 0.000 0.988 215 R CB -0.341 30.030 30.300 0.119 0.000 0.871 215 R HN 0.328 nan 8.270 nan 0.000 0.458 216 C N -0.573 118.796 119.300 0.114 0.000 2.780 216 C HA 0.164 4.622 4.460 -0.003 0.000 0.267 216 C C 2.448 177.479 174.990 0.068 0.000 1.266 216 C CA -0.582 58.486 59.018 0.083 0.000 1.709 216 C CB -0.629 27.134 27.740 0.038 0.000 1.975 216 C HN 0.453 nan 8.230 nan 0.000 0.582 217 R N 0.703 121.251 120.500 0.080 0.000 2.096 217 R HA -0.217 4.121 4.340 -0.003 0.000 0.240 217 R C 2.047 178.437 176.300 0.151 0.000 1.139 217 R CA 1.970 58.098 56.100 0.047 0.000 0.952 217 R CB -0.505 29.720 30.300 -0.124 0.000 0.854 217 R HN 0.488 nan 8.270 nan 0.000 0.436 218 F N 1.100 121.084 119.950 0.056 0.000 2.102 218 F HA -0.183 4.341 4.527 -0.005 0.000 0.298 218 F C 1.905 177.589 175.800 -0.193 0.000 1.105 218 F CA 1.379 59.267 58.000 -0.187 0.000 1.239 218 F CB -0.626 37.946 39.000 -0.714 0.000 0.991 218 F HN 0.099 nan 8.300 nan 0.000 0.474 219 L N 1.043 122.116 121.223 -0.249 0.000 2.046 219 L HA -0.173 4.165 4.340 -0.003 0.000 0.208 219 L C 2.460 179.150 176.870 -0.300 0.000 1.077 219 L CA 2.232 56.864 54.840 -0.346 0.000 0.747 219 L CB -1.095 40.888 42.059 -0.126 0.000 0.896 219 L HN 0.234 nan 8.230 nan 0.000 0.432 220 K N -0.921 119.378 120.400 -0.168 0.000 2.057 220 K HA -0.225 4.093 4.320 -0.003 0.000 0.207 220 K C 2.045 178.549 176.600 -0.161 0.000 1.049 220 K CA 1.905 58.114 56.287 -0.130 0.000 0.931 220 K CB -0.145 32.313 32.500 -0.069 0.000 0.714 220 K HN 0.564 nan 8.250 nan 0.000 0.440 221 Q N -0.040 119.652 119.800 -0.179 0.000 2.119 221 Q HA -0.100 4.238 4.340 -0.003 0.000 0.201 221 Q C 2.119 177.961 176.000 -0.264 0.000 0.972 221 Q CA 1.337 57.043 55.803 -0.162 0.000 0.847 221 Q CB 0.138 28.833 28.738 -0.071 0.000 0.903 221 Q HN 0.145 nan 8.270 nan 0.000 0.433 222 V N 0.141 119.764 119.914 -0.485 0.000 2.283 222 V HA -0.203 3.915 4.120 -0.003 0.000 0.243 222 V C 2.216 178.100 176.094 -0.349 0.000 1.039 222 V CA 1.355 63.308 62.300 -0.578 0.000 1.016 222 V CB -0.407 30.774 31.823 -1.071 0.000 0.650 222 V HN 0.165 nan 8.190 nan 0.000 0.449 223 V N -0.060 119.672 119.914 -0.303 0.000 2.295 223 V HA -0.256 3.862 4.120 -0.003 0.000 0.246 223 V C 2.401 178.416 176.094 -0.132 0.000 1.049 223 V CA 2.067 64.252 62.300 -0.192 0.000 1.024 223 V CB -0.700 31.025 31.823 -0.164 0.000 0.648 223 V HN 0.596 nan 8.190 nan 0.000 0.447 224 E N 0.267 120.394 120.200 -0.122 0.000 2.150 224 E HA -0.124 4.224 4.350 -0.003 0.000 0.193 224 E C 2.306 178.863 176.600 -0.071 0.000 0.985 224 E CA 1.096 57.448 56.400 -0.080 0.000 0.814 224 E CB -0.383 29.277 29.700 -0.068 0.000 0.752 224 E HN 0.663 nan 8.360 nan 0.000 0.466 225 G N 0.760 109.505 108.800 -0.091 0.000 2.402 225 G HA2 -0.195 3.763 3.960 -0.003 0.000 0.216 225 G HA3 -0.195 3.763 3.960 -0.003 0.000 0.216 225 G C 1.705 176.580 174.900 -0.042 0.000 1.162 225 G CA 0.510 45.573 45.100 -0.061 0.000 0.777 225 G HN 0.112 nan 8.290 nan 0.000 0.539 226 V N 0.343 120.223 119.914 -0.057 0.000 2.488 226 V HA -0.093 4.025 4.120 -0.003 0.000 0.246 226 V C 2.948 179.015 176.094 -0.044 0.000 1.046 226 V CA 0.959 63.238 62.300 -0.035 0.000 1.053 226 V CB -0.027 31.776 31.823 -0.034 0.000 0.679 226 V HN 0.215 nan 8.190 nan 0.000 0.458 227 V N 0.094 119.975 119.914 -0.055 0.000 2.233 227 V HA -0.293 3.825 4.120 -0.003 0.000 0.247 227 V C 2.632 178.707 176.094 -0.031 0.000 1.050 227 V CA 2.590 64.862 62.300 -0.046 0.000 1.010 227 V CB -0.785 31.011 31.823 -0.045 0.000 0.637 227 V HN 0.564 nan 8.190 nan 0.000 0.444 228 S N -0.167 115.516 115.700 -0.028 0.000 2.387 228 S HA -0.249 4.219 4.470 -0.003 0.000 0.230 228 S C 2.109 176.701 174.600 -0.013 0.000 1.035 228 S CA 1.569 59.758 58.200 -0.018 0.000 1.014 228 S CB -0.503 62.687 63.200 -0.016 0.000 0.836 228 S HN 0.685 nan 8.310 nan 0.000 0.466 229 A N 1.078 123.890 122.820 -0.013 0.000 1.929 229 A HA 0.091 4.409 4.320 -0.003 0.000 0.216 229 A C 1.965 179.544 177.584 -0.009 0.000 1.176 229 A CA 1.393 53.426 52.037 -0.007 0.000 0.628 229 A CB -0.406 18.593 19.000 -0.002 0.000 0.816 229 A HN 0.705 nan 8.150 nan 0.000 0.444 230 I N -6.328 114.231 120.570 -0.019 0.000 4.557 230 I HA 0.558 4.726 4.170 -0.003 0.000 0.333 230 I C 0.589 176.697 176.117 -0.015 0.000 1.332 230 I CA 0.183 61.473 61.300 -0.017 0.000 1.240 230 I CB 0.582 38.562 38.000 -0.033 0.000 1.312 230 I HN 0.473 nan 8.210 nan 0.000 0.457 231 G N 1.722 110.510 108.800 -0.019 0.000 2.911 231 G HA2 0.110 4.068 3.960 -0.003 0.000 0.686 231 G HA3 0.110 4.068 3.960 -0.003 0.000 0.686 231 G C 0.427 175.319 174.900 -0.013 0.000 1.136 231 G CA -0.306 44.787 45.100 -0.012 0.000 0.764 231 G HN 0.606 nan 8.290 nan 0.000 0.626 232 A N 2.175 124.991 122.820 -0.008 0.000 1.859 232 A HA 0.011 4.329 4.320 -0.003 0.000 0.218 232 A C 2.965 180.566 177.584 0.028 0.000 1.242 232 A CA 3.594 55.632 52.037 0.001 0.000 0.661 232 A CB -1.244 17.762 19.000 0.010 0.000 0.842 232 A HN 2.547 nan 8.150 nan 0.000 0.455 233 S N -0.391 115.343 115.700 0.056 0.000 2.547 233 S HA -0.134 4.334 4.470 -0.003 0.000 0.255 233 S C 0.912 175.681 174.600 0.281 0.000 0.977 233 S CA 1.671 59.953 58.200 0.136 0.000 0.960 233 S CB -0.476 62.758 63.200 0.057 0.000 0.746 233 S HN 0.597 nan 8.310 nan 0.000 0.532 234 K N 0.412 120.891 120.400 0.132 0.000 2.618 234 K HA 0.444 4.762 4.320 -0.003 0.000 0.207 234 K C -1.077 175.363 176.600 -0.267 0.000 1.058 234 K CA -0.149 56.154 56.287 0.026 0.000 1.086 234 K CB 1.230 33.735 32.500 0.008 0.000 0.827 234 K HN 0.197 nan 8.250 nan 0.000 0.481 235 V N 0.330 120.171 119.914 -0.122 0.000 2.777 235 V HA 0.474 4.592 4.120 -0.003 0.000 0.306 235 V C -0.145 175.800 176.094 -0.250 0.000 1.112 235 V CA -1.010 61.170 62.300 -0.200 0.000 0.917 235 V CB 1.956 33.690 31.823 -0.149 0.000 1.018 235 V HN 0.334 nan 8.190 nan 0.000 0.426 236 G N 2.319 110.882 108.800 -0.395 0.000 2.537 236 G HA2 0.670 4.628 3.960 -0.003 0.000 0.323 236 G HA3 0.670 4.628 3.960 -0.003 0.000 0.323 236 G C -1.125 173.543 174.900 -0.386 0.000 1.207 236 G CA -0.659 43.895 45.100 -0.910 0.000 0.976 236 G HN 0.680 nan 8.290 nan 0.000 0.487 237 V N 0.943 120.674 119.914 -0.304 0.000 2.666 237 V HA 0.238 4.355 4.120 -0.003 0.000 0.261 237 V C 0.426 176.462 176.094 -0.095 0.000 0.892 237 V CA -0.787 61.423 62.300 -0.151 0.000 0.937 237 V CB 0.434 32.156 31.823 -0.168 0.000 1.063 237 V HN 0.878 nan 8.190 nan 0.000 0.494 238 R N 2.698 123.175 120.500 -0.038 0.000 2.494 238 R HA 0.259 4.597 4.340 -0.003 0.000 0.291 238 R C -0.512 175.697 176.300 -0.151 0.000 0.953 238 R CA 0.613 56.638 56.100 -0.125 0.000 1.098 238 R CB 0.618 30.706 30.300 -0.353 0.000 0.911 238 R HN 0.562 nan 8.270 nan 0.000 0.407 239 V N 1.733 121.556 119.914 -0.151 0.000 2.555 239 V HA 0.275 4.393 4.120 -0.003 0.000 0.283 239 V C -0.381 175.672 176.094 -0.068 0.000 1.020 239 V CA -0.474 61.770 62.300 -0.094 0.000 0.883 239 V CB 1.463 33.257 31.823 -0.049 0.000 1.030 239 V HN 0.755 nan 8.190 nan 0.000 0.448 240 S N 3.711 119.367 115.700 -0.073 0.000 3.334 240 S HA 0.427 4.895 4.470 -0.003 0.000 0.188 240 S C -1.083 173.555 174.600 0.063 0.000 1.404 240 S CA -1.045 57.165 58.200 0.016 0.000 1.040 240 S CB 0.661 63.899 63.200 0.064 0.000 1.352 240 S HN 0.709 nan 8.310 nan 0.000 0.501 241 P HA -0.005 nan 4.420 nan 0.000 0.234 241 P C 0.812 178.155 177.300 0.072 0.000 1.162 241 P CA 0.793 63.932 63.100 0.065 0.000 0.759 241 P CB -0.058 31.678 31.700 0.060 0.000 0.813 242 A N -0.780 122.089 122.820 0.083 0.000 2.430 242 A HA 0.253 4.571 4.320 -0.003 0.000 0.243 242 A C 0.831 178.471 177.584 0.092 0.000 1.254 242 A CA -0.146 51.940 52.037 0.081 0.000 0.914 242 A CB -0.035 19.013 19.000 0.081 0.000 0.998 242 A HN 0.013 nan 8.150 nan 0.000 0.515 243 I N 1.984 122.620 120.570 0.110 0.000 2.315 243 I HA 0.126 4.294 4.170 -0.003 0.000 0.291 243 I C -0.071 176.117 176.117 0.118 0.000 1.006 243 I CA -0.252 61.126 61.300 0.129 0.000 1.265 243 I CB 1.353 39.463 38.000 0.182 0.000 1.387 243 I HN 0.370 nan 8.210 nan 0.000 0.475 244 D N 5.933 126.401 120.400 0.114 0.000 2.538 244 D HA -0.068 4.570 4.640 -0.003 0.000 0.234 244 D C 0.623 176.952 176.300 0.048 0.000 1.191 244 D CA -0.236 53.815 54.000 0.085 0.000 0.828 244 D CB -0.203 40.660 40.800 0.105 0.000 0.981 244 D HN 0.497 nan 8.370 nan 0.000 0.490 245 H N 1.494 120.494 119.070 -0.118 0.000 2.928 245 H HA -0.006 4.547 4.556 -0.004 0.000 0.338 245 H C 1.076 176.028 175.328 -0.626 0.000 1.047 245 H CA 0.105 55.901 56.048 -0.420 0.000 1.435 245 H CB 0.630 30.187 29.762 -0.341 0.000 1.428 245 H HN 0.144 nan 8.280 nan 0.000 0.590 246 L N 4.853 125.077 121.223 -1.665 0.000 3.678 246 L HA -0.311 4.027 4.340 -0.003 0.000 0.425 246 L C -0.272 176.238 176.870 -0.598 0.000 1.240 246 L CA 0.787 54.858 54.840 -1.282 0.000 0.876 246 L CB -1.456 39.936 42.059 -1.112 0.000 1.766 246 L HN 0.885 nan 8.230 nan 0.000 0.917 247 D N -1.982 118.206 120.400 -0.353 0.000 2.723 247 D HA -0.197 4.441 4.640 -0.003 0.000 0.236 247 D C 0.861 177.085 176.300 -0.128 0.000 1.138 247 D CA 1.381 55.306 54.000 -0.124 0.000 0.676 247 D CB -0.734 40.018 40.800 -0.081 0.000 1.069 247 D HN 0.698 nan 8.370 nan 0.000 0.430 248 A N 0.298 123.040 122.820 -0.129 0.000 3.181 248 A HA 0.428 4.746 4.320 -0.003 0.000 0.293 248 A C 1.134 178.710 177.584 -0.013 0.000 1.346 248 A CA 0.238 52.228 52.037 -0.078 0.000 1.018 248 A CB -0.141 18.812 19.000 -0.079 0.000 1.093 248 A HN 0.265 nan 8.150 nan 0.000 0.629 249 T N -2.083 112.470 114.554 -0.003 0.000 2.788 249 T HA 0.429 4.777 4.350 -0.003 0.000 0.287 249 T C -0.439 174.274 174.700 0.021 0.000 1.007 249 T CA -0.394 61.720 62.100 0.023 0.000 1.005 249 T CB 1.479 70.364 68.868 0.029 0.000 1.012 249 T HN 0.322 nan 8.240 nan 0.000 0.530 250 D N -0.717 119.701 120.400 0.030 0.000 2.977 250 D HA 0.188 4.825 4.640 -0.003 0.000 0.220 250 D C 1.135 177.454 176.300 0.031 0.000 1.267 250 D CA -0.292 53.725 54.000 0.029 0.000 0.884 250 D CB 2.342 43.163 40.800 0.036 0.000 1.667 250 D HN 0.626 nan 8.370 nan 0.000 0.536 251 S N 2.507 118.223 115.700 0.026 0.000 2.400 251 S HA -0.179 4.289 4.470 -0.003 0.000 0.232 251 S C 0.677 175.294 174.600 0.028 0.000 1.025 251 S CA 1.034 59.249 58.200 0.025 0.000 0.993 251 S CB 0.111 63.324 63.200 0.021 0.000 0.808 251 S HN 0.491 nan 8.310 nan 0.000 0.478 252 D N 0.885 121.303 120.400 0.030 0.000 2.517 252 D HA 0.420 5.058 4.640 -0.003 0.000 0.263 252 D C -2.385 173.937 176.300 0.037 0.000 1.233 252 D CA -2.267 51.752 54.000 0.032 0.000 0.849 252 D CB 1.362 42.178 40.800 0.028 0.000 1.261 252 D HN -0.053 nan 8.370 nan 0.000 0.516 253 P HA -0.172 nan 4.420 nan 0.000 0.215 253 P C 1.681 179.012 177.300 0.052 0.000 1.163 253 P CA 0.520 63.650 63.100 0.050 0.000 0.894 253 P CB 0.316 32.048 31.700 0.054 0.000 0.791 254 L N -0.686 120.565 121.223 0.048 0.000 2.042 254 L HA -0.136 4.202 4.340 -0.003 0.000 0.210 254 L C 2.040 178.937 176.870 0.045 0.000 1.076 254 L CA 2.100 56.969 54.840 0.048 0.000 0.749 254 L CB -1.482 40.601 42.059 0.039 0.000 0.893 254 L HN -0.143 nan 8.230 nan 0.000 0.432 255 S N -0.959 114.764 115.700 0.039 0.000 2.461 255 S HA -0.015 4.453 4.470 -0.003 0.000 0.228 255 S C 1.680 176.304 174.600 0.040 0.000 1.005 255 S CA 0.881 59.103 58.200 0.036 0.000 0.942 255 S CB -0.273 62.945 63.200 0.030 0.000 0.776 255 S HN 0.474 nan 8.310 nan 0.000 0.514 256 L N 2.028 123.276 121.223 0.043 0.000 2.072 256 L HA 0.163 4.501 4.340 -0.003 0.000 0.205 256 L C 2.170 179.069 176.870 0.048 0.000 1.079 256 L CA 1.942 56.809 54.840 0.045 0.000 0.752 256 L CB -1.235 40.853 42.059 0.048 0.000 0.906 256 L HN 0.262 nan 8.230 nan 0.000 0.436 257 G N -0.321 108.512 108.800 0.055 0.000 2.422 257 G HA2 -0.190 3.768 3.960 -0.003 0.000 0.218 257 G HA3 -0.190 3.768 3.960 -0.003 0.000 0.218 257 G C 1.570 176.507 174.900 0.062 0.000 1.140 257 G CA 0.982 46.119 45.100 0.061 0.000 0.775 257 G HN 0.436 nan 8.290 nan 0.000 0.545 258 L N 0.479 121.737 121.223 0.059 0.000 2.141 258 L HA 0.000 4.338 4.340 -0.003 0.000 0.209 258 L C 3.333 180.236 176.870 0.054 0.000 1.094 258 L CA 0.802 55.678 54.840 0.061 0.000 0.763 258 L CB -0.326 41.763 42.059 0.050 0.000 0.908 258 L HN 0.303 nan 8.230 nan 0.000 0.437 259 A N -0.192 122.655 122.820 0.044 0.000 1.898 259 A HA -0.121 4.197 4.320 -0.003 0.000 0.216 259 A C 2.348 179.953 177.584 0.034 0.000 1.181 259 A CA 1.497 53.557 52.037 0.037 0.000 0.620 259 A CB -0.729 18.291 19.000 0.034 0.000 0.819 259 A HN 0.152 nan 8.150 nan 0.000 0.442 260 V N -0.281 119.652 119.914 0.032 0.000 2.255 260 V HA -0.255 3.863 4.120 -0.003 0.000 0.247 260 V C 2.594 178.696 176.094 0.013 0.000 1.051 260 V CA 2.097 64.405 62.300 0.013 0.000 1.018 260 V CB -0.862 30.962 31.823 0.002 0.000 0.641 260 V HN 0.366 nan 8.190 nan 0.000 0.445 261 V N 0.853 120.790 119.914 0.037 0.000 2.287 261 V HA -0.249 3.869 4.120 -0.003 0.000 0.248 261 V C 2.630 178.800 176.094 0.128 0.000 1.053 261 V CA 2.349 64.702 62.300 0.088 0.000 1.027 261 V CB -1.484 30.425 31.823 0.145 0.000 0.646 261 V HN 0.634 nan 8.190 nan 0.000 0.447 262 G N -0.933 107.919 108.800 0.087 0.000 2.446 262 G HA2 -0.332 3.626 3.960 -0.003 0.000 0.217 262 G HA3 -0.332 3.626 3.960 -0.003 0.000 0.217 262 G C 1.607 176.542 174.900 0.060 0.000 1.168 262 G CA 1.166 46.309 45.100 0.072 0.000 0.771 262 G HN 0.367 nan 8.290 nan 0.000 0.551 263 M N 0.310 119.934 119.600 0.040 0.000 2.159 263 M HA 0.046 4.524 4.480 -0.003 0.000 0.263 263 M C 2.452 178.771 176.300 0.032 0.000 1.063 263 M CA 1.302 56.614 55.300 0.022 0.000 1.110 263 M CB -0.448 32.153 32.600 0.002 0.000 1.374 263 M HN 0.249 nan 8.290 nan 0.000 0.411 264 L N -0.128 121.127 121.223 0.053 0.000 2.217 264 L HA -0.193 4.145 4.340 -0.003 0.000 0.211 264 L C 1.956 178.929 176.870 0.172 0.000 1.107 264 L CA 0.683 55.578 54.840 0.091 0.000 0.783 264 L CB -0.905 41.187 42.059 0.055 0.000 0.919 264 L HN 0.316 nan 8.230 nan 0.000 0.442 265 N N 0.260 119.062 118.700 0.170 0.000 2.250 265 N HA -0.136 4.602 4.740 -0.003 0.000 0.181 265 N C 1.755 177.300 175.510 0.058 0.000 1.017 265 N CA 0.911 54.033 53.050 0.121 0.000 0.866 265 N CB 0.031 38.577 38.487 0.099 0.000 0.985 265 N HN 0.272 nan 8.380 nan 0.000 0.429 266 K N 0.628 121.056 120.400 0.047 0.000 2.057 266 K HA -0.081 4.237 4.320 -0.003 0.000 0.206 266 K C 1.927 178.537 176.600 0.017 0.000 1.050 266 K CA 0.689 56.990 56.287 0.023 0.000 0.935 266 K CB -0.146 32.363 32.500 0.015 0.000 0.715 266 K HN 0.004 nan 8.250 nan 0.000 0.439 267 L N 1.778 123.014 121.223 0.022 0.000 2.012 267 L HA -0.220 4.118 4.340 -0.003 0.000 0.210 267 L C 1.980 178.860 176.870 0.016 0.000 1.073 267 L CA 1.784 56.630 54.840 0.011 0.000 0.748 267 L CB -0.472 41.591 42.059 0.007 0.000 0.891 267 L HN 0.247 nan 8.230 nan 0.000 0.431 268 Q N -0.658 119.162 119.800 0.033 0.000 2.224 268 Q HA -0.080 4.258 4.340 -0.003 0.000 0.203 268 Q C 2.068 178.069 176.000 0.003 0.000 0.970 268 Q CA 1.047 56.863 55.803 0.022 0.000 0.865 268 Q CB -0.435 28.321 28.738 0.031 0.000 0.922 268 Q HN 0.728 nan 8.270 nan 0.000 0.445 269 G N 0.362 109.164 108.800 0.003 0.000 2.404 269 G HA2 -0.170 3.788 3.960 -0.003 0.000 0.214 269 G HA3 -0.170 3.788 3.960 -0.003 0.000 0.214 269 G C 1.486 176.382 174.900 -0.006 0.000 1.189 269 G CA 0.690 45.787 45.100 -0.005 0.000 0.789 269 G HN 0.174 nan 8.290 nan 0.000 0.533 270 V N 1.428 121.340 119.914 -0.005 0.000 2.239 270 V HA -0.138 3.980 4.120 -0.003 0.000 0.242 270 V C 2.514 178.603 176.094 -0.008 0.000 1.038 270 V CA 2.002 64.298 62.300 -0.007 0.000 1.002 270 V CB -0.769 31.049 31.823 -0.007 0.000 0.641 270 V HN 0.471 nan 8.190 nan 0.000 0.449 271 N N -0.119 118.576 118.700 -0.007 0.000 2.258 271 N HA -0.069 4.668 4.740 -0.003 0.000 0.187 271 N C 1.311 176.816 175.510 -0.009 0.000 1.012 271 N CA 2.037 55.082 53.050 -0.008 0.000 0.870 271 N CB -0.048 38.434 38.487 -0.008 0.000 0.977 271 N HN 0.626 nan 8.380 nan 0.000 0.434 272 G N -0.826 107.969 108.800 -0.008 0.000 5.259 272 G HA2 -0.323 3.635 3.960 -0.003 0.000 0.288 272 G HA3 -0.323 3.635 3.960 -0.003 0.000 0.288 272 G C 0.195 175.088 174.900 -0.012 0.000 1.534 272 G CA 0.409 45.502 45.100 -0.012 0.000 1.031 272 G HN 0.688 nan 8.290 nan 0.000 0.724 273 S N 1.972 117.665 115.700 -0.011 0.000 2.563 273 S HA 0.394 4.862 4.470 -0.003 0.000 0.284 273 S C 0.641 175.244 174.600 0.004 0.000 1.331 273 S CA 0.835 59.029 58.200 -0.010 0.000 1.047 273 S CB 0.268 63.462 63.200 -0.011 0.000 0.859 273 S HN 0.540 nan 8.310 nan 0.000 0.514 274 K N 2.849 123.254 120.400 0.008 0.000 2.185 274 K HA 0.311 4.629 4.320 -0.003 0.000 0.271 274 K C 0.065 176.707 176.600 0.070 0.000 1.013 274 K CA -0.430 55.879 56.287 0.036 0.000 0.943 274 K CB 0.525 33.036 32.500 0.018 0.000 0.998 274 K HN 0.562 nan 8.250 nan 0.000 0.468 275 L N 1.393 122.683 121.223 0.111 0.000 2.473 275 L HA -0.057 4.280 4.340 -0.003 0.000 0.265 275 L C 1.736 178.683 176.870 0.128 0.000 1.243 275 L CA 0.103 54.994 54.840 0.085 0.000 0.822 275 L CB 0.295 42.389 42.059 0.059 0.000 1.101 275 L HN 0.846 nan 8.230 nan 0.000 0.507 276 A N 1.187 124.077 122.820 0.117 0.000 1.902 276 A HA -0.069 4.249 4.320 -0.003 0.000 0.217 276 A C 0.322 178.080 177.584 0.290 0.000 1.181 276 A CA 1.960 54.166 52.037 0.283 0.000 0.623 276 A CB -0.391 18.933 19.000 0.540 0.000 0.818 276 A HN 0.776 nan 8.150 nan 0.000 0.443 277 Y N -5.647 114.734 120.300 0.134 0.000 2.851 277 Y HA 0.581 5.130 4.550 -0.003 0.000 0.359 277 Y C -1.464 174.420 175.900 -0.027 0.000 1.231 277 Y CA -1.876 56.269 58.100 0.074 0.000 1.106 277 Y CB 0.332 38.734 38.460 -0.096 0.000 1.409 277 Y HN 0.183 nan 8.280 nan 0.000 0.454 278 L N 2.247 123.535 121.223 0.108 0.000 2.333 278 L HA 0.553 4.891 4.340 -0.003 0.000 0.280 278 L C -1.342 175.469 176.870 -0.099 0.000 1.004 278 L CA -0.461 54.261 54.840 -0.197 0.000 0.820 278 L CB 1.307 43.033 42.059 -0.555 0.000 1.247 278 L HN 0.887 nan 8.230 nan 0.000 0.416 279 H N 4.294 123.275 119.070 -0.150 0.000 2.511 279 H HA 0.730 5.284 4.556 -0.004 0.000 0.328 279 H C -1.565 173.563 175.328 -0.332 0.000 1.044 279 H CA -0.882 55.033 56.048 -0.222 0.000 1.212 279 H CB 1.460 31.259 29.762 0.062 0.000 1.428 279 H HN 0.489 nan 8.280 nan 0.000 0.483 280 V N 5.220 124.995 119.914 -0.232 0.000 2.447 280 V HA 0.108 4.226 4.120 -0.003 0.000 0.292 280 V C 0.142 176.233 176.094 -0.005 0.000 1.021 280 V CA -0.852 61.355 62.300 -0.155 0.000 0.850 280 V CB 1.578 33.339 31.823 -0.103 0.000 1.005 280 V HN 0.860 nan 8.190 nan 0.000 0.426 281 T N 4.927 119.476 114.554 -0.008 0.000 2.870 281 T HA 0.147 4.494 4.350 -0.003 0.000 0.300 281 T C 0.349 175.126 174.700 0.128 0.000 0.989 281 T CA -0.192 61.956 62.100 0.080 0.000 1.139 281 T CB 0.432 69.375 68.868 0.126 0.000 0.920 281 T HN 0.590 nan 8.240 nan 0.000 0.537 282 Q N 3.938 123.832 119.800 0.158 0.000 2.354 282 Q HA -0.017 4.321 4.340 -0.003 0.000 0.310 282 Q C -1.267 174.793 176.000 0.100 0.000 1.104 282 Q CA -1.162 54.720 55.803 0.131 0.000 0.968 282 Q CB 0.152 28.934 28.738 0.073 0.000 1.251 282 Q HN 0.434 nan 8.270 nan 0.000 0.411 283 P HA -0.151 nan 4.420 nan 0.000 0.223 283 P C 0.456 177.800 177.300 0.074 0.000 1.144 283 P CA 0.586 63.736 63.100 0.082 0.000 0.783 283 P CB 0.245 31.988 31.700 0.071 0.000 0.771 301 E N 1.094 121.295 120.200 0.000 0.000 2.642 301 E HA 0.587 4.935 4.350 -0.003 0.000 0.284 301 E C -0.728 175.873 176.600 0.001 0.000 1.039 301 E CA -0.133 56.268 56.400 0.002 0.000 0.777 301 E CB 1.396 31.101 29.700 0.008 0.000 1.473 301 E HN 0.189 nan 8.360 nan 0.000 0.388 302 E N 2.525 122.720 120.200 -0.009 0.000 3.625 302 E HA 0.405 4.753 4.350 -0.003 0.000 0.166 302 E C -0.584 175.996 176.600 -0.033 0.000 0.978 302 E CA 0.454 56.845 56.400 -0.014 0.000 1.429 302 E CB 0.872 30.560 29.700 -0.020 0.000 1.100 302 E HN 0.612 nan 8.360 nan 0.000 0.428 303 A N 1.035 123.844 122.820 -0.018 0.000 2.359 303 A HA 0.091 4.409 4.320 -0.003 0.000 0.221 303 A C -0.676 176.909 177.584 0.001 0.000 2.850 303 A CA -0.500 51.526 52.037 -0.019 0.000 1.649 303 A CB 0.199 19.161 19.000 -0.063 0.000 0.269 303 A HN 0.000 nan 8.150 nan 0.000 0.616 304 K N 0.685 121.089 120.400 0.007 0.000 2.533 304 K HA 0.622 4.940 4.320 -0.003 0.000 0.207 304 K C -0.135 176.474 176.600 0.015 0.000 1.052 304 K CA -0.148 56.143 56.287 0.007 0.000 1.030 304 K CB 0.698 33.200 32.500 0.003 0.000 1.522 304 K HN 0.812 nan 8.250 nan 0.000 0.543 305 L N -0.080 121.155 121.223 0.021 0.000 5.660 305 L HA 0.108 4.445 4.340 -0.003 0.000 0.574 305 L C 0.429 177.324 176.870 0.042 0.000 0.643 305 L CA 0.687 55.546 54.840 0.031 0.000 2.406 305 L CB -0.059 42.027 42.059 0.045 0.000 1.909 305 L HN 0.129 nan 8.230 nan 0.000 0.575 306 M N -0.583 119.043 119.600 0.042 0.000 2.394 306 M HA 0.114 4.592 4.480 -0.003 0.000 0.266 306 M C 1.698 177.892 176.300 -0.176 0.000 1.098 306 M CA 0.910 56.242 55.300 0.053 0.000 1.149 306 M CB -0.600 32.099 32.600 0.164 0.000 1.369 306 M HN 0.227 nan 8.290 nan 0.000 0.450 307 K N 0.753 121.071 120.400 -0.136 0.000 2.032 307 K HA -0.096 4.222 4.320 -0.003 0.000 0.209 307 K C 2.221 178.720 176.600 -0.169 0.000 1.048 307 K CA 1.767 57.946 56.287 -0.180 0.000 0.927 307 K CB -0.343 32.103 32.500 -0.090 0.000 0.712 307 K HN 0.170 nan 8.250 nan 0.000 0.441 308 S N 1.635 117.283 115.700 -0.085 0.000 2.368 308 S HA -0.177 4.291 4.470 -0.003 0.000 0.226 308 S C 1.986 176.560 174.600 -0.042 0.000 1.044 308 S CA 1.450 59.623 58.200 -0.044 0.000 1.062 308 S CB -0.370 62.827 63.200 -0.005 0.000 0.931 308 S HN 0.212 nan 8.310 nan 0.000 0.440 309 L N 0.678 121.876 121.223 -0.042 0.000 2.131 309 L HA 0.060 4.398 4.340 -0.003 0.000 0.206 309 L C 2.598 179.409 176.870 -0.097 0.000 1.087 309 L CA 0.737 55.604 54.840 0.045 0.000 0.767 309 L CB -0.454 41.744 42.059 0.231 0.000 0.917 309 L HN 0.174 nan 8.230 nan 0.000 0.441 310 R N 0.222 120.355 120.500 -0.611 0.000 2.377 310 R HA -0.106 4.232 4.340 -0.003 0.000 0.207 310 R C 1.310 177.441 176.300 -0.283 0.000 1.075 310 R CA 0.967 56.501 56.100 -0.944 0.000 1.035 310 R CB 0.168 29.733 30.300 -1.225 0.000 0.857 310 R HN 0.340 nan 8.270 nan 0.000 0.475 311 M N -2.814 116.707 119.600 -0.131 0.000 2.312 311 M HA 0.193 4.671 4.480 -0.003 0.000 0.260 311 M C 1.717 178.022 176.300 0.007 0.000 1.253 311 M CA 0.533 55.802 55.300 -0.052 0.000 1.114 311 M CB -0.244 32.321 32.600 -0.059 0.000 1.660 311 M HN 0.058 nan 8.290 nan 0.000 0.581 312 A N -0.225 122.619 122.820 0.040 0.000 2.067 312 A HA -0.082 4.236 4.320 -0.003 0.000 0.219 312 A C 0.713 178.386 177.584 0.148 0.000 1.158 312 A CA 0.767 52.850 52.037 0.078 0.000 0.661 312 A CB -0.491 18.559 19.000 0.084 0.000 0.801 312 A HN 0.400 nan 8.150 nan 0.000 0.452 313 Y N 0.762 121.091 120.300 0.047 0.000 2.308 313 Y HA 0.472 5.019 4.550 -0.004 0.000 0.329 313 Y C -0.034 175.906 175.900 0.066 0.000 1.111 313 Y CA -2.061 56.087 58.100 0.080 0.000 1.179 313 Y CB 0.498 39.054 38.460 0.161 0.000 1.201 313 Y HN 0.208 nan 8.280 nan 0.000 0.483 314 N N 3.759 122.064 118.700 -0.659 0.000 2.918 314 N HA 0.516 5.254 4.740 -0.003 0.000 0.247 314 N C -0.638 174.319 175.510 -0.922 0.000 1.117 314 N CA 0.589 53.303 53.050 -0.561 0.000 1.005 314 N CB -0.060 38.250 38.487 -0.296 0.000 1.297 314 N HN 0.980 nan 8.380 nan 0.000 0.513 315 G N 0.123 108.492 108.800 -0.719 0.000 2.320 315 G HA2 0.091 4.048 3.960 -0.003 0.000 0.297 315 G HA3 0.091 4.048 3.960 -0.003 0.000 0.297 315 G C -1.242 173.745 174.900 0.145 0.000 1.344 315 G CA -0.929 43.964 45.100 -0.345 0.000 0.851 315 G HN 0.198 nan 8.290 nan 0.000 0.567 316 T N 0.691 115.425 114.554 0.301 0.000 2.902 316 T HA 0.369 4.716 4.350 -0.003 0.000 0.301 316 T C -0.667 174.274 174.700 0.402 0.000 1.012 316 T CA 0.762 63.064 62.100 0.336 0.000 1.151 316 T CB 0.364 69.420 68.868 0.313 0.000 0.946 316 T HN 0.600 nan 8.240 nan 0.000 0.542 317 F N 4.545 124.564 119.950 0.116 0.000 2.427 317 F HA 0.551 5.075 4.527 -0.004 0.000 0.348 317 F C -0.178 175.569 175.800 -0.088 0.000 1.125 317 F CA -1.243 56.805 58.000 0.080 0.000 0.989 317 F CB 1.155 40.219 39.000 0.106 0.000 1.165 317 F HN 0.451 nan 8.300 nan 0.000 0.442 318 M N 6.433 125.742 119.600 -0.485 0.000 2.144 318 M HA 0.389 4.867 4.480 -0.003 0.000 0.356 318 M C -0.593 175.391 176.300 -0.526 0.000 1.217 318 M CA -0.280 54.684 55.300 -0.560 0.000 1.087 318 M CB 0.761 32.844 32.600 -0.862 0.000 1.609 318 M HN 0.705 nan 8.290 nan 0.000 0.467 319 S N 3.392 118.878 115.700 -0.357 0.000 2.617 319 S HA 0.776 5.244 4.470 -0.003 0.000 0.283 319 S C -0.465 173.976 174.600 -0.266 0.000 1.189 319 S CA -0.718 57.364 58.200 -0.196 0.000 1.036 319 S CB 1.859 64.930 63.200 -0.215 0.000 1.014 319 S HN 0.744 nan 8.310 nan 0.000 0.522 320 S N 0.250 115.992 115.700 0.070 0.000 2.537 320 S HA 0.740 5.208 4.470 -0.003 0.000 0.271 320 S C -0.518 174.235 174.600 0.256 0.000 1.148 320 S CA 0.210 58.479 58.200 0.115 0.000 0.868 320 S CB 0.989 64.288 63.200 0.165 0.000 1.115 320 S HN 2.452 nan 8.310 nan 0.000 0.461 321 G N 1.286 110.215 108.800 0.216 0.000 3.445 321 G HA2 0.431 4.389 3.960 -0.003 0.000 0.686 321 G HA3 0.431 4.389 3.960 -0.003 0.000 0.686 321 G C 1.023 175.982 174.900 0.098 0.000 1.113 321 G CA 0.517 45.701 45.100 0.141 0.000 0.974 321 G HN 2.170 nan 8.290 nan 0.000 0.492 322 G N 0.734 109.576 108.800 0.070 0.000 2.228 322 G HA2 -0.209 3.749 3.960 -0.003 0.000 0.270 322 G HA3 -0.209 3.749 3.960 -0.003 0.000 0.270 322 G C 0.840 175.742 174.900 0.003 0.000 0.976 322 G CA 1.010 46.121 45.100 0.018 0.000 0.636 322 G HN 1.602 nan 8.290 nan 0.000 0.542 323 F N 2.027 121.980 119.950 0.006 0.000 2.539 323 F HA 0.405 4.930 4.527 -0.004 0.000 0.340 323 F C 1.313 177.303 175.800 0.318 0.000 1.185 323 F CA 1.012 59.034 58.000 0.037 0.000 1.333 323 F CB 0.483 39.296 39.000 -0.312 0.000 1.152 323 F HN 0.591 nan 8.300 nan 0.000 0.602 324 N N -0.576 118.483 118.700 0.597 0.000 2.972 324 N HA 0.264 5.002 4.740 -0.003 0.000 0.262 324 N C 0.060 175.627 175.510 0.094 0.000 1.478 324 N CA -1.019 52.275 53.050 0.406 0.000 0.841 324 N CB 1.754 40.345 38.487 0.173 0.000 1.512 324 N HN 0.466 nan 8.380 nan 0.000 0.548 325 K N 0.511 120.539 120.400 -0.620 0.000 2.009 325 K HA -0.262 4.056 4.320 -0.003 0.000 0.210 325 K C 1.586 178.022 176.600 -0.274 0.000 1.049 325 K CA 1.894 57.645 56.287 -0.893 0.000 0.929 325 K CB -0.233 31.593 32.500 -1.123 0.000 0.714 325 K HN 0.641 nan 8.250 nan 0.000 0.440 326 E N 0.553 120.657 120.200 -0.159 0.000 2.063 326 E HA -0.275 4.073 4.350 -0.003 0.000 0.221 326 E C 2.026 178.633 176.600 0.010 0.000 1.052 326 E CA 2.374 58.739 56.400 -0.057 0.000 0.891 326 E CB -0.269 29.412 29.700 -0.033 0.000 0.792 326 E HN 0.394 nan 8.360 nan 0.000 0.482 327 L N -0.062 121.205 121.223 0.072 0.000 2.131 327 L HA -0.109 4.229 4.340 -0.003 0.000 0.210 327 L C 2.659 179.750 176.870 0.369 0.000 1.092 327 L CA 0.961 55.890 54.840 0.149 0.000 0.759 327 L CB -0.803 41.207 42.059 -0.082 0.000 0.903 327 L HN 0.378 nan 8.230 nan 0.000 0.435 328 G N 0.239 109.283 108.800 0.406 0.000 2.459 328 G HA2 -0.278 3.680 3.960 -0.003 0.000 0.217 328 G HA3 -0.278 3.680 3.960 -0.003 0.000 0.217 328 G C 1.605 176.523 174.900 0.030 0.000 1.183 328 G CA 0.764 46.000 45.100 0.226 0.000 0.776 328 G HN 0.096 nan 8.290 nan 0.000 0.552 329 M N 0.262 119.839 119.600 -0.038 0.000 2.065 329 M HA -0.108 4.370 4.480 -0.003 0.000 0.259 329 M C 2.675 178.965 176.300 -0.017 0.000 1.069 329 M CA 1.412 56.665 55.300 -0.079 0.000 1.110 329 M CB -1.428 31.127 32.600 -0.075 0.000 1.328 329 M HN 0.340 nan 8.290 nan 0.000 0.405 330 Q N -0.107 119.707 119.800 0.024 0.000 2.170 330 Q HA -0.096 4.241 4.340 -0.003 0.000 0.203 330 Q C 2.233 178.267 176.000 0.056 0.000 0.976 330 Q CA 1.582 57.406 55.803 0.035 0.000 0.858 330 Q CB -0.330 28.430 28.738 0.037 0.000 0.907 330 Q HN 0.593 nan 8.270 nan 0.000 0.433 331 A N 0.244 123.130 122.820 0.110 0.000 1.902 331 A HA -0.143 4.175 4.320 -0.003 0.000 0.217 331 A C 2.253 179.848 177.584 0.018 0.000 1.181 331 A CA 1.512 53.618 52.037 0.115 0.000 0.623 331 A CB -0.526 18.568 19.000 0.157 0.000 0.818 331 A HN 0.199 nan 8.150 nan 0.000 0.443 332 V N -0.384 119.515 119.914 -0.026 0.000 2.278 332 V HA -0.235 3.883 4.120 -0.003 0.000 0.238 332 V C 2.482 178.562 176.094 -0.022 0.000 1.039 332 V CA 1.754 64.023 62.300 -0.051 0.000 1.017 332 V CB -1.287 30.477 31.823 -0.099 0.000 0.657 332 V HN 0.633 nan 8.190 nan 0.000 0.462 333 Q N 0.344 120.131 119.800 -0.022 0.000 1.954 333 Q HA -0.342 3.996 4.340 -0.003 0.000 0.215 333 Q C 1.887 177.888 176.000 0.002 0.000 1.026 333 Q CA 2.302 58.102 55.803 -0.006 0.000 0.881 333 Q CB -0.412 28.323 28.738 -0.004 0.000 0.977 333 Q HN 0.564 nan 8.270 nan 0.000 0.416 334 Q N -0.041 119.762 119.800 0.005 0.000 2.319 334 Q HA 0.115 4.452 4.340 -0.003 0.000 0.217 334 Q C 0.525 176.528 176.000 0.004 0.000 0.924 334 Q CA 0.601 56.408 55.803 0.006 0.000 0.964 334 Q CB -0.473 28.270 28.738 0.008 0.000 1.025 334 Q HN 0.576 nan 8.270 nan 0.000 0.465 335 G N 0.581 109.382 108.800 0.003 0.000 2.468 335 G HA2 -0.375 3.583 3.960 -0.003 0.000 0.311 335 G HA3 -0.375 3.583 3.960 -0.003 0.000 0.311 335 G C 0.248 175.144 174.900 -0.007 0.000 0.942 335 G CA 0.846 45.946 45.100 0.000 0.000 0.893 335 G HN 0.435 nan 8.290 nan 0.000 0.513 336 D N 0.172 120.574 120.400 0.003 0.000 2.117 336 D HA 0.361 4.999 4.640 -0.003 0.000 0.197 336 D C 1.519 177.809 176.300 -0.017 0.000 0.987 336 D CA 2.031 56.031 54.000 -0.000 0.000 0.829 336 D CB 0.073 40.899 40.800 0.043 0.000 0.961 336 D HN 1.057 nan 8.370 nan 0.000 0.460 337 A N -0.469 122.361 122.820 0.018 0.000 2.605 337 A HA 0.380 4.698 4.320 -0.003 0.000 0.294 337 A C -0.926 176.656 177.584 -0.003 0.000 1.062 337 A CA -0.904 51.168 52.037 0.059 0.000 0.682 337 A CB 1.096 20.230 19.000 0.224 0.000 1.278 337 A HN -0.154 nan 8.150 nan 0.000 0.410 338 D N 0.264 120.660 120.400 -0.007 0.000 2.348 338 D HA 0.345 4.983 4.640 -0.003 0.000 0.272 338 D C 0.446 176.534 176.300 -0.353 0.000 1.237 338 D CA -0.164 53.697 54.000 -0.232 0.000 1.042 338 D CB 0.020 40.645 40.800 -0.291 0.000 1.117 338 D HN 0.588 nan 8.370 nan 0.000 0.548 339 L N 0.241 121.102 121.223 -0.603 0.000 3.184 339 L HA -0.177 4.161 4.340 -0.003 0.000 0.355 339 L C -0.194 176.404 176.870 -0.452 0.000 1.167 339 L CA 0.245 54.763 54.840 -0.537 0.000 0.816 339 L CB -0.566 41.099 42.059 -0.657 0.000 1.165 339 L HN 0.020 nan 8.230 nan 0.000 0.603 340 V N 2.638 122.326 119.914 -0.376 0.000 2.495 340 V HA 0.407 4.525 4.120 -0.003 0.000 0.298 340 V C 0.254 176.130 176.094 -0.363 0.000 1.031 340 V CA -0.520 61.484 62.300 -0.493 0.000 0.871 340 V CB 1.857 33.312 31.823 -0.614 0.000 0.988 340 V HN 0.895 nan 8.190 nan 0.000 0.432 341 S N 4.084 119.516 115.700 -0.446 0.000 2.578 341 S HA 0.774 5.242 4.470 -0.003 0.000 0.283 341 S C -1.164 173.274 174.600 -0.269 0.000 1.195 341 S CA -0.532 57.554 58.200 -0.191 0.000 1.050 341 S CB 0.990 64.109 63.200 -0.133 0.000 1.012 341 S HN 0.492 nan 8.310 nan 0.000 0.511 342 Y N 0.115 120.491 120.300 0.126 0.000 2.425 342 Y HA 0.630 5.179 4.550 -0.003 0.000 0.344 342 Y C 1.038 177.031 175.900 0.156 0.000 0.969 342 Y CA -0.532 57.662 58.100 0.158 0.000 1.052 342 Y CB 2.362 40.904 38.460 0.137 0.000 1.215 342 Y HN 0.909 nan 8.280 nan 0.000 0.451 343 G N 1.694 110.602 108.800 0.179 0.000 2.543 343 G HA2 0.047 4.005 3.960 -0.003 0.000 0.221 343 G HA3 0.047 4.005 3.960 -0.003 0.000 0.221 343 G C 1.117 175.971 174.900 -0.076 0.000 1.902 343 G CA -0.255 44.860 45.100 0.026 0.000 0.838 343 G HN 0.605 nan 8.290 nan 0.000 0.650 344 R N 0.067 120.429 120.500 -0.230 0.000 2.117 344 R HA -0.000 4.338 4.340 -0.003 0.000 0.243 344 R C 2.619 178.755 176.300 -0.274 0.000 1.143 344 R CA 1.115 56.900 56.100 -0.526 0.000 0.968 344 R CB -0.563 29.134 30.300 -1.006 0.000 0.863 344 R HN 0.279 nan 8.270 nan 0.000 0.444 345 L N -0.877 120.341 121.223 -0.009 0.000 2.131 345 L HA -0.161 4.177 4.340 -0.003 0.000 0.210 345 L C 2.052 178.833 176.870 -0.148 0.000 1.092 345 L CA 0.866 55.725 54.840 0.031 0.000 0.759 345 L CB -0.282 41.810 42.059 0.055 0.000 0.903 345 L HN 0.125 nan 8.230 nan 0.000 0.435 346 F N 0.061 119.892 119.950 -0.198 0.000 2.367 346 F HA -0.058 4.467 4.527 -0.004 0.000 0.298 346 F C 2.243 177.845 175.800 -0.330 0.000 1.094 346 F CA 0.678 58.512 58.000 -0.276 0.000 1.409 346 F CB -0.167 38.713 39.000 -0.199 0.000 1.064 346 F HN -0.075 nan 8.300 nan 0.000 0.528 347 I N -0.729 119.766 120.570 -0.125 0.000 2.226 347 I HA -0.289 3.879 4.170 -0.003 0.000 0.245 347 I C 2.375 178.114 176.117 -0.630 0.000 1.100 347 I CA 1.442 62.586 61.300 -0.261 0.000 1.374 347 I CB -0.515 37.259 38.000 -0.378 0.000 1.057 347 I HN 0.068 nan 8.210 nan 0.000 0.413 348 A N -0.354 122.053 122.820 -0.689 0.000 2.132 348 A HA 0.068 4.386 4.320 -0.003 0.000 0.213 348 A C 0.682 178.005 177.584 -0.436 0.000 1.154 348 A CA 0.440 51.831 52.037 -1.077 0.000 0.753 348 A CB -0.079 18.704 19.000 -0.362 0.000 0.826 348 A HN 0.359 nan 8.150 nan 0.000 0.469 349 N N 0.432 118.932 118.700 -0.333 0.000 2.746 349 N HA 0.183 4.921 4.740 -0.003 0.000 0.250 349 N C -2.448 172.847 175.510 -0.359 0.000 1.146 349 N CA -1.198 51.650 53.050 -0.337 0.000 0.828 349 N CB 1.690 39.916 38.487 -0.435 0.000 1.158 349 N HN 0.105 nan 8.380 nan 0.000 0.519 350 P HA -0.158 nan 4.420 nan 0.000 0.216 350 P C 0.120 177.098 177.300 -0.538 0.000 1.153 350 P CA 1.571 64.379 63.100 -0.486 0.000 0.858 350 P CB 0.178 31.399 31.700 -0.798 0.000 0.789 351 D N -0.584 119.353 120.400 -0.771 0.000 3.072 351 D HA 0.055 4.693 4.640 -0.003 0.000 0.250 351 D C 1.416 177.420 176.300 -0.493 0.000 1.304 351 D CA -0.657 53.033 54.000 -0.518 0.000 0.861 351 D CB -0.633 39.907 40.800 -0.433 0.000 1.062 351 D HN -0.011 nan 8.370 nan 0.000 0.481 352 L N 0.382 121.187 121.223 -0.698 0.000 2.043 352 L HA -0.221 4.117 4.340 -0.003 0.000 0.212 352 L C 1.887 178.203 176.870 -0.924 0.000 1.075 352 L CA 1.553 55.745 54.840 -1.080 0.000 0.752 352 L CB -0.309 40.665 42.059 -1.808 0.000 0.891 352 L HN 0.088 nan 8.230 nan 0.000 0.432 353 V N -1.236 118.298 119.914 -0.635 0.000 2.255 353 V HA -0.297 3.820 4.120 -0.003 0.000 0.247 353 V C 2.550 178.522 176.094 -0.204 0.000 1.051 353 V CA 1.945 64.024 62.300 -0.369 0.000 1.018 353 V CB -1.049 30.536 31.823 -0.397 0.000 0.641 353 V HN 0.493 nan 8.190 nan 0.000 0.445 354 S N -0.414 115.161 115.700 -0.208 0.000 2.351 354 S HA -0.228 4.240 4.470 -0.003 0.000 0.220 354 S C 2.115 176.636 174.600 -0.131 0.000 1.035 354 S CA 1.858 59.969 58.200 -0.148 0.000 1.031 354 S CB -0.374 62.765 63.200 -0.101 0.000 0.928 354 S HN 0.505 nan 8.310 nan 0.000 0.433 355 R N 0.193 120.594 120.500 -0.165 0.000 2.113 355 R HA -0.106 4.232 4.340 -0.003 0.000 0.244 355 R C 2.135 178.469 176.300 0.056 0.000 1.142 355 R CA 1.872 57.911 56.100 -0.101 0.000 0.953 355 R CB -0.533 29.651 30.300 -0.193 0.000 0.860 355 R HN 0.433 nan 8.270 nan 0.000 0.438 356 F N 0.550 120.411 119.950 -0.148 0.000 2.113 356 F HA -0.193 4.332 4.527 -0.004 0.000 0.297 356 F C 2.587 178.389 175.800 0.003 0.000 1.103 356 F CA 0.610 58.583 58.000 -0.045 0.000 1.248 356 F CB -0.094 38.884 39.000 -0.036 0.000 0.999 356 F HN 0.041 nan 8.300 nan 0.000 0.475 357 K N 1.211 121.600 120.400 -0.018 0.000 2.280 357 K HA -0.169 4.149 4.320 -0.003 0.000 0.202 357 K C 1.384 177.744 176.600 -0.400 0.000 1.047 357 K CA 1.236 57.081 56.287 -0.737 0.000 0.942 357 K CB -0.178 31.847 32.500 -0.792 0.000 0.739 357 K HN 0.493 nan 8.250 nan 0.000 0.457 358 I N -3.558 116.913 120.570 -0.165 0.000 4.081 358 I HA 0.162 4.330 4.170 -0.003 0.000 0.333 358 I C -0.983 175.110 176.117 -0.041 0.000 1.413 358 I CA -0.352 60.883 61.300 -0.108 0.000 1.110 358 I CB 0.492 38.440 38.000 -0.087 0.000 1.082 358 I HN -0.086 nan 8.210 nan 0.000 0.402 359 D N 2.578 122.979 120.400 0.002 0.000 2.708 359 D HA -0.140 4.498 4.640 -0.003 0.000 0.236 359 D C 0.760 177.074 176.300 0.023 0.000 1.146 359 D CA 1.149 55.165 54.000 0.027 0.000 0.662 359 D CB -1.088 39.716 40.800 0.006 0.000 1.059 359 D HN 0.718 nan 8.370 nan 0.000 0.428 360 G N -0.323 108.490 108.800 0.023 0.000 2.543 360 G HA2 0.336 4.294 3.960 -0.003 0.000 0.290 360 G HA3 0.336 4.294 3.960 -0.003 0.000 0.290 360 G C 0.377 175.288 174.900 0.018 0.000 1.310 360 G CA -0.479 44.626 45.100 0.009 0.000 1.025 360 G HN -0.019 nan 8.290 nan 0.000 0.502 361 E N -0.863 119.341 120.200 0.007 0.000 2.418 361 E HA 0.133 4.481 4.350 -0.003 0.000 0.261 361 E C -0.420 176.179 176.600 -0.003 0.000 1.070 361 E CA 0.437 56.843 56.400 0.009 0.000 0.931 361 E CB 1.145 30.850 29.700 0.008 0.000 0.954 361 E HN 0.156 nan 8.360 nan 0.000 0.439 362 L N 3.006 124.231 121.223 0.004 0.000 2.376 362 L HA 0.269 4.607 4.340 -0.003 0.000 0.275 362 L C 0.122 176.993 176.870 0.001 0.000 0.987 362 L CA -0.945 53.885 54.840 -0.016 0.000 0.828 362 L CB 1.484 43.553 42.059 0.017 0.000 1.249 362 L HN 0.266 nan 8.230 nan 0.000 0.409 363 N N 2.529 121.233 118.700 0.008 0.000 2.416 363 N HA 0.123 4.861 4.740 -0.003 0.000 0.246 363 N C -0.391 175.162 175.510 0.072 0.000 1.260 363 N CA 0.057 53.158 53.050 0.085 0.000 0.897 363 N CB 0.861 39.470 38.487 0.203 0.000 1.110 363 N HN 0.458 nan 8.380 nan 0.000 0.439 364 K N 1.332 121.790 120.400 0.096 0.000 2.143 364 K HA 0.197 4.515 4.320 -0.003 0.000 0.272 364 K C -0.404 176.310 176.600 0.190 0.000 1.001 364 K CA -0.536 55.742 56.287 -0.015 0.000 0.915 364 K CB 0.621 33.093 32.500 -0.048 0.000 1.047 364 K HN 0.468 nan 8.250 nan 0.000 0.458 365 Y N -0.243 120.185 120.300 0.215 0.000 2.335 365 Y HA 0.388 4.936 4.550 -0.003 0.000 0.323 365 Y C -0.174 175.945 175.900 0.365 0.000 1.224 365 Y CA -1.469 56.827 58.100 0.327 0.000 1.241 365 Y CB 0.494 39.093 38.460 0.231 0.000 1.235 365 Y HN 0.463 nan 8.280 nan 0.000 0.492 366 N N 1.522 120.631 118.700 0.682 0.000 2.491 366 N HA 0.217 4.955 4.740 -0.003 0.000 0.274 366 N C 0.599 176.089 175.510 -0.033 0.000 1.023 366 N CA -0.858 52.360 53.050 0.279 0.000 0.902 366 N CB 1.233 39.838 38.487 0.197 0.000 1.267 366 N HN 0.817 nan 8.380 nan 0.000 0.503 367 R N 3.233 123.420 120.500 -0.523 0.000 2.103 367 R HA -0.150 4.188 4.340 -0.003 0.000 0.242 367 R C 0.883 176.923 176.300 -0.434 0.000 1.142 367 R CA 1.687 57.067 56.100 -1.200 0.000 0.960 367 R CB 0.076 30.004 30.300 -0.620 0.000 0.858 367 R HN 0.564 nan 8.270 nan 0.000 0.439 368 K N -0.542 119.780 120.400 -0.131 0.000 2.173 368 K HA -0.140 4.178 4.320 -0.003 0.000 0.207 368 K C 1.473 178.131 176.600 0.096 0.000 1.046 368 K CA 1.983 58.281 56.287 0.019 0.000 0.929 368 K CB -0.098 32.421 32.500 0.031 0.000 0.720 368 K HN 0.447 nan 8.250 nan 0.000 0.453 369 T N -2.319 112.314 114.554 0.132 0.000 3.215 369 T HA 0.159 4.507 4.350 -0.003 0.000 0.271 369 T C 1.029 175.909 174.700 0.300 0.000 1.012 369 T CA -0.481 61.736 62.100 0.196 0.000 0.899 369 T CB -0.073 68.897 68.868 0.170 0.000 1.089 369 T HN -0.136 nan 8.240 nan 0.000 0.552 370 F N 1.685 121.645 119.950 0.016 0.000 2.102 370 F HA 0.151 4.676 4.527 -0.004 0.000 0.298 370 F C 1.223 176.785 175.800 -0.397 0.000 1.105 370 F CA 0.265 58.121 58.000 -0.240 0.000 1.239 370 F CB -0.518 38.216 39.000 -0.445 0.000 0.991 370 F HN 0.317 nan 8.300 nan 0.000 0.474 371 Y N -0.640 119.858 120.300 0.330 0.000 2.584 371 Y HA 0.178 4.726 4.550 -0.003 0.000 0.254 371 Y C 1.228 177.224 175.900 0.160 0.000 1.177 371 Y CA -0.605 57.634 58.100 0.232 0.000 1.216 371 Y CB -1.000 37.656 38.460 0.327 0.000 1.172 371 Y HN -0.163 nan 8.280 nan 0.000 0.529 372 T N -2.362 112.322 114.554 0.216 0.000 2.754 372 T HA 0.111 4.459 4.350 -0.003 0.000 0.286 372 T C 0.812 175.533 174.700 0.035 0.000 0.997 372 T CA -0.411 61.769 62.100 0.133 0.000 0.982 372 T CB 0.926 69.855 68.868 0.100 0.000 1.027 372 T HN 0.009 nan 8.240 nan 0.000 0.529 373 Q N -0.595 119.204 119.800 -0.001 0.000 2.282 373 Q HA 0.281 4.619 4.340 -0.003 0.000 0.206 373 Q C -0.271 175.647 176.000 -0.136 0.000 0.878 373 Q CA -0.022 55.722 55.803 -0.098 0.000 0.944 373 Q CB -0.019 28.644 28.738 -0.126 0.000 1.100 373 Q HN 0.732 nan 8.270 nan 0.000 0.509 374 D N 1.411 121.761 120.400 -0.083 0.000 2.450 374 D HA -0.025 4.612 4.640 -0.003 0.000 0.247 374 D C -1.399 174.851 176.300 -0.084 0.000 1.162 374 D CA -1.234 52.732 54.000 -0.057 0.000 0.879 374 D CB 1.080 41.876 40.800 -0.007 0.000 1.163 374 D HN 0.026 nan 8.370 nan 0.000 0.472 375 P HA -0.100 nan 4.420 nan 0.000 0.230 375 P C 0.628 178.036 177.300 0.179 0.000 1.158 375 P CA 0.553 63.662 63.100 0.015 0.000 0.769 375 P CB 0.532 32.243 31.700 0.019 0.000 0.807 376 V N -0.693 119.291 119.914 0.116 0.000 3.204 376 V HA 0.048 4.166 4.120 -0.003 0.000 0.218 376 V C 1.197 177.370 176.094 0.133 0.000 1.159 376 V CA 0.046 62.426 62.300 0.135 0.000 1.282 376 V CB -0.826 31.040 31.823 0.072 0.000 1.225 376 V HN -0.280 nan 8.190 nan 0.000 0.509 377 V N 2.394 122.349 119.914 0.069 0.000 2.583 377 V HA 0.271 4.389 4.120 -0.003 0.000 0.302 377 V C 1.527 177.667 176.094 0.077 0.000 1.033 377 V CA 1.732 64.057 62.300 0.042 0.000 1.194 377 V CB -0.507 31.328 31.823 0.019 0.000 0.879 377 V HN 0.977 nan 8.190 nan 0.000 0.482 378 G N 3.700 112.526 108.800 0.043 0.000 2.184 378 G HA2 -0.359 3.599 3.960 -0.003 0.000 0.264 378 G HA3 -0.359 3.599 3.960 -0.003 0.000 0.264 378 G C 0.399 175.521 174.900 0.370 0.000 0.975 378 G CA 0.830 46.018 45.100 0.146 0.000 0.642 378 G HN 0.824 nan 8.290 nan 0.000 0.536 379 Y N 0.563 120.935 120.300 0.121 0.000 2.697 379 Y HA 0.259 4.807 4.550 -0.004 0.000 0.268 379 Y C 2.626 178.688 175.900 0.270 0.000 1.092 379 Y CA 2.182 60.363 58.100 0.134 0.000 1.304 379 Y CB 0.166 38.623 38.460 -0.005 0.000 1.446 379 Y HN 0.440 nan 8.280 nan 0.000 0.491 380 T N -2.233 112.457 114.554 0.226 0.000 3.085 380 T HA 0.134 4.482 4.350 -0.003 0.000 0.264 380 T C 0.679 175.471 174.700 0.152 0.000 1.019 380 T CA 0.376 62.562 62.100 0.143 0.000 0.910 380 T CB -0.085 68.849 68.868 0.110 0.000 1.059 380 T HN 0.302 nan 8.240 nan 0.000 0.542 381 D N 0.750 121.217 120.400 0.111 0.000 2.137 381 D HA -0.082 4.556 4.640 -0.003 0.000 0.202 381 D C 0.254 176.573 176.300 0.032 0.000 0.970 381 D CA 0.286 54.295 54.000 0.015 0.000 0.837 381 D CB -1.243 39.495 40.800 -0.105 0.000 0.981 381 D HN 0.510 nan 8.370 nan 0.000 0.475 382 Y N 3.257 123.614 120.300 0.095 0.000 2.852 382 Y HA 0.067 4.615 4.550 -0.003 0.000 0.343 382 Y C -1.601 174.348 175.900 0.081 0.000 1.280 382 Y CA -1.223 56.918 58.100 0.069 0.000 1.604 382 Y CB -0.484 38.004 38.460 0.047 0.000 1.216 382 Y HN 0.078 nan 8.280 nan 0.000 0.541 383 P HA 0.117 nan 4.420 nan 0.000 0.277 383 P C -0.551 176.895 177.300 0.244 0.000 1.240 383 P CA -0.272 62.978 63.100 0.249 0.000 0.798 383 P CB 0.907 32.700 31.700 0.156 0.000 0.979 384 F N 0.354 120.315 119.950 0.019 0.000 2.440 384 F HA 0.148 4.673 4.527 -0.003 0.000 0.323 384 F C 1.620 177.416 175.800 -0.006 0.000 1.192 384 F CA -0.821 57.176 58.000 -0.004 0.000 1.252 384 F CB 0.163 39.155 39.000 -0.012 0.000 1.214 384 F HN 0.076 nan 8.300 nan 0.000 0.578 385 L N 1.671 122.975 121.223 0.135 0.000 2.499 385 L HA 0.072 4.410 4.340 -0.003 0.000 0.281 385 L C 0.441 177.363 176.870 0.086 0.000 1.234 385 L CA -0.562 54.322 54.840 0.073 0.000 0.839 385 L CB 0.238 42.316 42.059 0.031 0.000 1.104 385 L HN 0.694 nan 8.230 nan 0.000 0.500 386 A N 4.250 127.102 122.820 0.053 0.000 2.522 386 A HA 0.357 4.675 4.320 -0.003 0.000 0.256 386 A C -1.687 175.916 177.584 0.031 0.000 1.086 386 A CA -1.079 50.981 52.037 0.039 0.000 0.763 386 A CB -0.842 18.174 19.000 0.025 0.000 1.024 386 A HN 0.577 nan 8.150 nan 0.000 0.502 387 P HA 0.000 nan 4.420 nan 0.000 0.216 387 P CA 0.000 63.109 63.100 0.016 0.000 0.800 387 P CB 0.000 31.702 31.700 0.003 0.000 0.726