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 1mj3_1_B DATA FIRST_RESID 31 DATA SEQUENCE ANFQYIITEK KGKNSSVGLI QLNRPKALNA LCNGLIEELN QALETFEEDP DATA SEQUENCE AVGAIVLTGG EKAFAAGADI KEMQNRTFQD CYSGXXLSHW DHITRIKKPV DATA SEQUENCE IAAVNGYALG GGCELAMMCD IIYAGEKAQF GQPEILLGTI PGAGGTQRLT DATA SEQUENCE RAVGKSLAME MVLTGDRISA QDAKQAGLVS KIFPVETLVE EAIQCAEKIA DATA SEQUENCE NNSKIIVAMA KESVNAAFEM TLTEGNKLEK KLFYSTFATD DRREGMSAFV DATA SEQUENCE EKRKANFKDH 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 31 A HA 0.000 nan 4.320 nan 0.000 0.244 31 A C 0.000 177.179 177.584 -0.675 0.000 1.274 31 A CA 0.000 51.684 52.037 -0.588 0.000 0.836 31 A CB 0.000 18.681 19.000 -0.531 0.000 0.831 32 N N 0.141 118.546 118.700 -0.491 0.000 2.609 32 N HA 0.587 5.327 4.740 -0.000 0.000 0.234 32 N C -1.032 174.331 175.510 -0.245 0.000 1.001 32 N CA -0.366 52.488 53.050 -0.327 0.000 0.926 32 N CB 0.125 38.504 38.487 -0.181 0.000 1.130 32 N HN 0.546 nan 8.380 nan 0.000 0.510 33 F N 0.359 120.260 119.950 -0.082 0.000 2.396 33 F HA 0.339 4.866 4.527 -0.000 0.000 0.343 33 F C 1.809 177.518 175.800 -0.152 0.000 1.104 33 F CA -0.497 57.447 58.000 -0.093 0.000 1.161 33 F CB 1.969 40.929 39.000 -0.067 0.000 1.146 33 F HN 0.580 nan 8.300 nan 0.000 0.522 34 Q N 1.758 121.553 119.800 -0.008 0.000 2.165 34 Q HA -0.070 4.270 4.340 -0.000 0.000 0.197 34 Q C 0.450 176.168 176.000 -0.470 0.000 0.952 34 Q CA 1.297 56.866 55.803 -0.389 0.000 0.848 34 Q CB 0.171 28.439 28.738 -0.783 0.000 0.931 34 Q HN 0.777 nan 8.270 nan 0.000 0.470 35 Y N -0.757 119.546 120.300 0.005 0.000 2.500 35 Y HA 0.299 4.849 4.550 -0.000 0.000 0.246 35 Y C 0.467 176.311 175.900 -0.094 0.000 1.146 35 Y CA -0.560 57.510 58.100 -0.050 0.000 1.230 35 Y CB 0.662 39.073 38.460 -0.080 0.000 1.214 35 Y HN 0.031 nan 8.280 nan 0.000 0.526 36 I N -2.460 118.112 120.570 0.003 0.000 3.042 36 I HA 0.671 4.841 4.170 -0.000 0.000 0.310 36 I C -1.076 175.045 176.117 0.006 0.000 1.117 36 I CA -1.378 59.873 61.300 -0.083 0.000 1.003 36 I CB 2.768 40.589 38.000 -0.299 0.000 1.228 36 I HN -0.238 nan 8.210 nan 0.000 0.443 37 I N 2.464 123.045 120.570 0.019 0.000 2.474 37 I HA 0.505 4.675 4.170 -0.000 0.000 0.294 37 I C -0.222 175.958 176.117 0.104 0.000 1.005 37 I CA -0.391 60.962 61.300 0.088 0.000 1.113 37 I CB 2.357 40.394 38.000 0.062 0.000 1.289 37 I HN 0.830 nan 8.210 nan 0.000 0.436 38 T N 1.556 116.214 114.554 0.173 0.000 2.924 38 T HA 0.735 5.085 4.350 -0.000 0.000 0.291 38 T C -0.769 174.067 174.700 0.226 0.000 1.045 38 T CA -0.719 61.517 62.100 0.227 0.000 1.015 38 T CB 2.715 71.716 68.868 0.222 0.000 1.103 38 T HN 0.689 nan 8.240 nan 0.000 0.496 39 E N 0.041 120.409 120.200 0.281 0.000 2.407 39 E HA 0.431 4.781 4.350 -0.000 0.000 0.279 39 E C -1.580 175.133 176.600 0.187 0.000 1.012 39 E CA -0.872 55.643 56.400 0.191 0.000 0.800 39 E CB 2.084 31.850 29.700 0.109 0.000 1.276 39 E HN 0.625 nan 8.360 nan 0.000 0.452 40 K N 2.087 122.555 120.400 0.113 0.000 2.159 40 K HA 0.452 4.772 4.320 -0.000 0.000 0.266 40 K C -0.477 176.113 176.600 -0.018 0.000 0.975 40 K CA -0.518 55.771 56.287 0.004 0.000 0.865 40 K CB 1.297 33.821 32.500 0.040 0.000 1.087 40 K HN 0.241 nan 8.250 nan 0.000 0.446 41 K N 0.648 121.011 120.400 -0.061 0.000 2.137 41 K HA 0.621 4.941 4.320 -0.000 0.000 0.251 41 K C -0.256 176.314 176.600 -0.049 0.000 1.048 41 K CA -0.807 55.455 56.287 -0.040 0.000 0.873 41 K CB 1.441 33.918 32.500 -0.038 0.000 1.442 41 K HN 0.751 nan 8.250 nan 0.000 0.467 42 G N 1.384 110.162 108.800 -0.037 0.000 2.829 42 G HA2 -0.255 3.705 3.960 -0.000 0.000 0.628 42 G HA3 -0.255 3.705 3.960 -0.000 0.000 0.628 42 G C -0.702 174.185 174.900 -0.022 0.000 1.412 42 G CA -0.276 44.804 45.100 -0.034 0.000 0.864 42 G HN 0.575 nan 8.290 nan 0.000 0.544 43 K N 0.884 121.275 120.400 -0.016 0.000 2.491 43 K HA 0.108 4.428 4.320 -0.000 0.000 0.279 43 K C 1.044 177.640 176.600 -0.007 0.000 1.026 43 K CA 0.809 57.091 56.287 -0.008 0.000 1.070 43 K CB -0.124 32.375 32.500 -0.001 0.000 0.887 43 K HN 0.757 nan 8.250 nan 0.000 0.481 44 N N 2.108 120.806 118.700 -0.003 0.000 2.708 44 N HA -0.210 4.530 4.740 -0.000 0.000 0.251 44 N C -0.906 174.601 175.510 -0.004 0.000 1.123 44 N CA 1.448 54.498 53.050 -0.001 0.000 0.739 44 N CB -1.639 36.850 38.487 0.004 0.000 1.113 44 N HN 0.691 nan 8.380 nan 0.000 0.561 45 S N -2.767 112.926 115.700 -0.012 0.000 3.682 45 S HA -0.218 4.252 4.470 -0.000 0.000 0.354 45 S C 1.123 175.700 174.600 -0.038 0.000 1.034 45 S CA 0.933 59.121 58.200 -0.020 0.000 1.084 45 S CB -1.670 61.529 63.200 -0.002 0.000 0.903 45 S HN 0.855 nan 8.310 nan 0.000 0.470 46 S N -1.654 114.019 115.700 -0.044 0.000 2.558 46 S HA 0.309 4.779 4.470 -0.000 0.000 0.217 46 S C 0.487 175.026 174.600 -0.101 0.000 0.975 46 S CA 0.096 58.266 58.200 -0.052 0.000 0.912 46 S CB 0.303 63.487 63.200 -0.027 0.000 0.776 46 S HN 0.388 nan 8.310 nan 0.000 0.526 47 V N 1.972 121.805 119.914 -0.135 0.000 2.384 47 V HA 0.704 4.824 4.120 -0.000 0.000 0.287 47 V C 0.620 176.487 176.094 -0.379 0.000 1.020 47 V CA -0.545 61.632 62.300 -0.204 0.000 0.850 47 V CB 1.017 32.757 31.823 -0.139 0.000 0.987 47 V HN 0.403 nan 8.190 nan 0.000 0.436 48 G N 4.146 112.530 108.800 -0.693 0.000 2.338 48 G HA2 0.568 4.528 3.960 -0.000 0.000 0.298 48 G HA3 0.568 4.528 3.960 -0.000 0.000 0.298 48 G C -1.049 173.484 174.900 -0.612 0.000 1.140 48 G CA -0.361 43.904 45.100 -1.393 0.000 0.860 48 G HN 0.636 nan 8.290 nan 0.000 0.470 49 L N 3.347 124.435 121.223 -0.225 0.000 2.313 49 L HA 0.714 5.054 4.340 -0.000 0.000 0.283 49 L C -0.645 176.344 176.870 0.199 0.000 1.013 49 L CA -0.699 54.147 54.840 0.010 0.000 0.816 49 L CB 1.237 43.300 42.059 0.007 0.000 1.236 49 L HN 0.422 nan 8.230 nan 0.000 0.419 50 I N 4.912 125.579 120.570 0.163 0.000 2.389 50 I HA 0.399 4.569 4.170 -0.000 0.000 0.288 50 I C -0.610 175.532 176.117 0.041 0.000 0.999 50 I CA -0.446 60.931 61.300 0.128 0.000 1.129 50 I CB 1.736 39.796 38.000 0.099 0.000 1.288 50 I HN 0.631 nan 8.210 nan 0.000 0.444 51 Q N 7.245 127.053 119.800 0.014 0.000 2.341 51 Q HA 0.482 4.822 4.340 -0.000 0.000 0.268 51 Q C -1.325 174.638 176.000 -0.063 0.000 1.013 51 Q CA -0.750 55.045 55.803 -0.014 0.000 0.798 51 Q CB 1.638 30.387 28.738 0.018 0.000 1.253 51 Q HN 0.636 nan 8.270 nan 0.000 0.457 52 L N 3.861 125.009 121.223 -0.124 0.000 2.453 52 L HA 0.195 4.535 4.340 -0.000 0.000 0.272 52 L C 0.499 177.324 176.870 -0.074 0.000 1.182 52 L CA 0.254 55.007 54.840 -0.145 0.000 0.858 52 L CB 0.292 42.198 42.059 -0.255 0.000 1.120 52 L HN 0.700 nan 8.230 nan 0.000 0.474 53 N N 3.908 122.592 118.700 -0.026 0.000 2.725 53 N HA 0.217 4.957 4.740 -0.000 0.000 0.248 53 N C -0.682 174.861 175.510 0.055 0.000 1.402 53 N CA -0.327 52.729 53.050 0.010 0.000 0.766 53 N CB 0.590 39.085 38.487 0.014 0.000 1.223 53 N HN 0.639 nan 8.380 nan 0.000 0.515 54 R N 2.224 122.751 120.500 0.045 0.000 2.638 54 R HA 0.238 4.578 4.340 -0.000 0.000 0.269 54 R C -2.075 174.250 176.300 0.042 0.000 1.393 54 R CA -1.128 55.019 56.100 0.079 0.000 1.531 54 R CB 0.954 31.299 30.300 0.074 0.000 1.327 54 R HN 0.334 nan 8.270 nan 0.000 0.709 55 P HA -0.064 nan 4.420 nan 0.000 0.229 55 P C 0.438 177.759 177.300 0.035 0.000 1.160 55 P CA 0.820 63.939 63.100 0.032 0.000 0.777 55 P CB 0.279 31.997 31.700 0.030 0.000 0.814 56 K N -0.347 120.075 120.400 0.036 0.000 2.432 56 K HA 0.158 4.478 4.320 -0.000 0.000 0.196 56 K C 1.344 177.961 176.600 0.028 0.000 1.038 56 K CA 0.699 57.006 56.287 0.033 0.000 0.986 56 K CB 0.001 32.521 32.500 0.034 0.000 0.782 56 K HN 0.036 nan 8.250 nan 0.000 0.485 57 A N 0.730 123.565 122.820 0.025 0.000 2.631 57 A HA 0.247 4.566 4.320 -0.000 0.000 0.294 57 A C 0.345 177.935 177.584 0.009 0.000 1.156 57 A CA -0.427 51.617 52.037 0.013 0.000 0.963 57 A CB -0.251 18.751 19.000 0.004 0.000 1.202 57 A HN 0.297 nan 8.150 nan 0.000 0.523 58 L N -0.098 121.140 121.223 0.024 0.000 3.936 58 L HA -0.332 4.008 4.340 -0.000 0.000 0.453 58 L C 0.190 177.069 176.870 0.014 0.000 1.158 58 L CA 0.528 55.391 54.840 0.038 0.000 0.831 58 L CB -1.840 40.250 42.059 0.052 0.000 1.746 58 L HN 0.666 nan 8.230 nan 0.000 0.912 59 N N -3.101 115.593 118.700 -0.010 0.000 2.782 59 N HA -0.173 4.567 4.740 -0.000 0.000 0.251 59 N C 0.612 176.083 175.510 -0.066 0.000 1.101 59 N CA 1.277 54.294 53.050 -0.056 0.000 0.764 59 N CB -0.869 37.562 38.487 -0.093 0.000 1.122 59 N HN 0.750 nan 8.380 nan 0.000 0.561 60 A N 0.384 123.180 122.820 -0.040 0.000 2.567 60 A HA 0.229 4.549 4.320 -0.000 0.000 0.240 60 A C 0.990 178.531 177.584 -0.072 0.000 1.053 60 A CA 0.194 52.215 52.037 -0.027 0.000 0.755 60 A CB 0.074 19.065 19.000 -0.015 0.000 0.978 60 A HN 0.332 nan 8.150 nan 0.000 0.507 61 L N 4.300 125.500 121.223 -0.037 0.000 2.423 61 L HA 0.122 4.462 4.340 -0.000 0.000 0.249 61 L C 0.739 177.561 176.870 -0.080 0.000 1.276 61 L CA -0.719 54.044 54.840 -0.128 0.000 1.199 61 L CB -1.254 40.682 42.059 -0.205 0.000 1.407 61 L HN 0.881 nan 8.230 nan 0.000 0.410 62 C N -0.977 118.226 119.300 -0.162 0.000 2.705 62 C HA 0.159 4.619 4.460 -0.000 0.000 0.365 62 C C 2.082 176.977 174.990 -0.158 0.000 1.353 62 C CA -0.852 58.088 59.018 -0.130 0.000 2.339 62 C CB 0.317 27.929 27.740 -0.214 0.000 2.576 62 C HN 0.687 nan 8.230 nan 0.000 0.716 63 N N 1.274 119.934 118.700 -0.068 0.000 2.133 63 N HA -0.098 4.642 4.740 -0.000 0.000 0.193 63 N C 1.905 177.331 175.510 -0.141 0.000 1.012 63 N CA 2.235 55.247 53.050 -0.063 0.000 0.871 63 N CB -0.865 37.616 38.487 -0.010 0.000 1.011 63 N HN 0.994 nan 8.380 nan 0.000 0.435 64 G N 1.032 109.715 108.800 -0.195 0.000 2.402 64 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.216 64 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.216 64 G C 1.508 176.285 174.900 -0.205 0.000 1.162 64 G CA 0.636 45.645 45.100 -0.152 0.000 0.777 64 G HN 0.303 nan 8.290 nan 0.000 0.539 65 L N 0.997 121.946 121.223 -0.458 0.000 2.072 65 L HA 0.112 4.452 4.340 -0.000 0.000 0.205 65 L C 2.399 179.104 176.870 -0.275 0.000 1.079 65 L CA 1.151 55.785 54.840 -0.344 0.000 0.752 65 L CB -0.957 40.830 42.059 -0.455 0.000 0.906 65 L HN 0.104 nan 8.230 nan 0.000 0.436 66 I N 0.433 120.812 120.570 -0.318 0.000 2.248 66 I HA -0.282 3.888 4.170 -0.000 0.000 0.248 66 I C 2.627 178.605 176.117 -0.233 0.000 1.107 66 I CA 1.525 62.619 61.300 -0.344 0.000 1.373 66 I CB -1.127 36.585 38.000 -0.479 0.000 1.055 66 I HN 0.536 nan 8.210 nan 0.000 0.418 67 E N 0.614 120.707 120.200 -0.178 0.000 2.152 67 E HA -0.176 4.174 4.350 -0.000 0.000 0.192 67 E C 1.983 178.511 176.600 -0.120 0.000 0.983 67 E CA 0.702 57.017 56.400 -0.141 0.000 0.818 67 E CB 0.216 29.853 29.700 -0.105 0.000 0.758 67 E HN 0.519 nan 8.360 nan 0.000 0.467 68 E N 0.271 120.391 120.200 -0.133 0.000 2.112 68 E HA -0.153 4.197 4.350 -0.000 0.000 0.190 68 E C 2.121 178.476 176.600 -0.408 0.000 0.979 68 E CA 0.346 56.596 56.400 -0.249 0.000 0.814 68 E CB 0.014 29.535 29.700 -0.298 0.000 0.762 68 E HN 0.148 nan 8.360 nan 0.000 0.460 69 L N 1.969 123.003 121.223 -0.315 0.000 2.012 69 L HA -0.190 4.150 4.340 -0.000 0.000 0.210 69 L C 1.590 178.361 176.870 -0.164 0.000 1.073 69 L CA 1.771 56.451 54.840 -0.266 0.000 0.748 69 L CB -0.511 41.411 42.059 -0.229 0.000 0.891 69 L HN -0.008 nan 8.230 nan 0.000 0.431 70 N N -0.441 118.184 118.700 -0.125 0.000 2.223 70 N HA -0.194 4.546 4.740 -0.000 0.000 0.185 70 N C 1.885 177.360 175.510 -0.058 0.000 1.016 70 N CA 1.394 54.413 53.050 -0.051 0.000 0.863 70 N CB -0.195 38.213 38.487 -0.132 0.000 0.983 70 N HN 0.581 nan 8.380 nan 0.000 0.429 71 Q N -0.029 119.722 119.800 -0.082 0.000 2.083 71 Q HA 0.105 4.445 4.340 -0.000 0.000 0.198 71 Q C 2.057 178.050 176.000 -0.011 0.000 0.969 71 Q CA 1.311 57.108 55.803 -0.010 0.000 0.838 71 Q CB -0.066 28.740 28.738 0.113 0.000 0.900 71 Q HN 0.379 nan 8.270 nan 0.000 0.436 72 A N 0.688 123.442 122.820 -0.110 0.000 1.902 72 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 72 A C 2.032 179.505 177.584 -0.185 0.000 1.181 72 A CA 1.044 52.959 52.037 -0.203 0.000 0.623 72 A CB -0.747 18.056 19.000 -0.328 0.000 0.818 72 A HN 0.316 nan 8.150 nan 0.000 0.443 73 L N -0.908 120.298 121.223 -0.028 0.000 2.043 73 L HA -0.231 4.109 4.340 -0.000 0.000 0.212 73 L C 2.683 179.619 176.870 0.111 0.000 1.075 73 L CA 1.861 56.759 54.840 0.096 0.000 0.752 73 L CB -0.398 41.738 42.059 0.128 0.000 0.891 73 L HN 0.419 nan 8.230 nan 0.000 0.432 74 E N -0.486 119.774 120.200 0.099 0.000 2.152 74 E HA -0.143 4.207 4.350 -0.000 0.000 0.192 74 E C 2.011 178.648 176.600 0.061 0.000 0.983 74 E CA 1.395 57.867 56.400 0.120 0.000 0.818 74 E CB -0.016 29.750 29.700 0.110 0.000 0.758 74 E HN 0.287 nan 8.360 nan 0.000 0.467 75 T N -0.106 114.437 114.554 -0.018 0.000 2.896 75 T HA -0.041 4.309 4.350 -0.000 0.000 0.263 75 T C 1.084 175.794 174.700 0.017 0.000 1.050 75 T CA 0.813 62.877 62.100 -0.060 0.000 1.140 75 T CB -0.282 68.482 68.868 -0.174 0.000 0.877 75 T HN 0.119 nan 8.240 nan 0.000 0.457 76 F N 1.545 121.529 119.950 0.056 0.000 2.325 76 F HA 0.119 4.646 4.527 -0.000 0.000 0.299 76 F C 2.360 178.179 175.800 0.032 0.000 1.090 76 F CA 0.268 58.291 58.000 0.040 0.000 1.392 76 F CB -0.630 38.390 39.000 0.033 0.000 1.053 76 F HN 0.171 nan 8.300 nan 0.000 0.521 77 E N 0.672 121.001 120.200 0.215 0.000 2.150 77 E HA -0.177 4.173 4.350 -0.000 0.000 0.193 77 E C 1.605 178.267 176.600 0.104 0.000 0.985 77 E CA 1.478 57.957 56.400 0.133 0.000 0.814 77 E CB -0.193 29.569 29.700 0.102 0.000 0.752 77 E HN 0.427 nan 8.360 nan 0.000 0.466 78 E N 0.047 120.308 120.200 0.102 0.000 2.474 78 E HA -0.016 4.334 4.350 -0.000 0.000 0.194 78 E C -0.286 176.361 176.600 0.078 0.000 1.041 78 E CA 0.044 56.489 56.400 0.075 0.000 0.874 78 E CB 0.243 29.977 29.700 0.057 0.000 0.914 78 E HN 0.151 nan 8.360 nan 0.000 0.498 79 D N 1.422 121.892 120.400 0.116 0.000 2.336 79 D HA 0.012 4.652 4.640 -0.000 0.000 0.249 79 D C -1.539 174.811 176.300 0.084 0.000 1.213 79 D CA -2.315 51.755 54.000 0.115 0.000 0.870 79 D CB 1.251 42.171 40.800 0.201 0.000 1.076 79 D HN -0.055 nan 8.370 nan 0.000 0.483 80 P HA -0.022 nan 4.420 nan 0.000 0.233 80 P C 0.738 178.058 177.300 0.033 0.000 1.167 80 P CA 0.303 63.426 63.100 0.039 0.000 0.770 80 P CB 0.354 32.070 31.700 0.027 0.000 0.837 81 A N -0.139 122.704 122.820 0.039 0.000 2.123 81 A HA 0.123 4.443 4.320 -0.000 0.000 0.214 81 A C 1.176 178.765 177.584 0.009 0.000 1.152 81 A CA 0.462 52.515 52.037 0.025 0.000 0.728 81 A CB -0.497 18.520 19.000 0.028 0.000 0.814 81 A HN 0.076 nan 8.150 nan 0.000 0.464 82 V N -0.164 119.757 119.914 0.012 0.000 2.465 82 V HA 0.496 4.616 4.120 -0.000 0.000 0.279 82 V C 1.361 177.440 176.094 -0.024 0.000 1.045 82 V CA 0.416 62.693 62.300 -0.038 0.000 0.938 82 V CB 1.296 33.083 31.823 -0.062 0.000 0.986 82 V HN 0.339 nan 8.190 nan 0.000 0.467 83 G N 2.870 111.645 108.800 -0.042 0.000 2.944 83 G HA2 0.613 4.573 3.960 -0.000 0.000 0.220 83 G HA3 0.613 4.573 3.960 -0.000 0.000 0.220 83 G C 0.222 175.097 174.900 -0.041 0.000 1.100 83 G CA 0.718 45.801 45.100 -0.029 0.000 0.780 83 G HN 1.037 nan 8.290 nan 0.000 0.539 84 A N -0.455 122.322 122.820 -0.071 0.000 2.608 84 A HA 0.725 5.045 4.320 -0.000 0.000 0.292 84 A C -1.806 175.706 177.584 -0.119 0.000 1.066 84 A CA -0.559 51.434 52.037 -0.073 0.000 0.676 84 A CB 0.961 19.921 19.000 -0.066 0.000 1.277 84 A HN 0.105 nan 8.150 nan 0.000 0.413 85 I N 0.661 121.178 120.570 -0.088 0.000 2.530 85 I HA 0.575 4.745 4.170 -0.000 0.000 0.297 85 I C -0.776 175.305 176.117 -0.060 0.000 1.011 85 I CA -1.084 60.157 61.300 -0.098 0.000 1.107 85 I CB 2.188 40.193 38.000 0.008 0.000 1.285 85 I HN 0.349 nan 8.210 nan 0.000 0.436 86 V N 6.083 125.963 119.914 -0.057 0.000 2.448 86 V HA 0.420 4.540 4.120 -0.000 0.000 0.295 86 V C -0.706 175.419 176.094 0.051 0.000 1.025 86 V CA -0.663 61.631 62.300 -0.010 0.000 0.859 86 V CB 1.938 33.745 31.823 -0.027 0.000 0.988 86 V HN 0.367 nan 8.190 nan 0.000 0.431 87 L N 5.092 126.378 121.223 0.105 0.000 2.313 87 L HA 0.868 5.208 4.340 -0.000 0.000 0.283 87 L C -0.211 176.812 176.870 0.256 0.000 1.013 87 L CA 0.737 55.666 54.840 0.147 0.000 0.816 87 L CB 1.705 43.874 42.059 0.183 0.000 1.236 87 L HN 0.790 nan 8.230 nan 0.000 0.419 88 T N 2.272 116.913 114.554 0.145 0.000 2.787 88 T HA 0.857 5.207 4.350 -0.000 0.000 0.297 88 T C -0.278 174.416 174.700 -0.009 0.000 1.221 88 T CA 0.064 62.290 62.100 0.210 0.000 1.006 88 T CB 1.410 70.384 68.868 0.178 0.000 1.328 88 T HN 0.819 nan 8.240 nan 0.000 0.509 89 G N -0.157 108.680 108.800 0.061 0.000 3.234 89 G HA2 0.699 4.659 3.960 -0.000 0.000 0.159 89 G HA3 0.699 4.659 3.960 -0.000 0.000 0.159 89 G C 0.345 175.260 174.900 0.026 0.000 1.175 89 G CA -0.038 45.028 45.100 -0.057 0.000 0.900 89 G HN 0.961 nan 8.290 nan 0.000 0.621 90 G N -1.471 107.346 108.800 0.029 0.000 2.543 90 G HA2 0.398 4.358 3.960 -0.000 0.000 0.290 90 G HA3 0.398 4.358 3.960 -0.000 0.000 0.290 90 G C 0.630 175.561 174.900 0.051 0.000 1.310 90 G CA 0.515 45.637 45.100 0.038 0.000 1.025 90 G HN 0.584 nan 8.290 nan 0.000 0.502 91 E N -0.833 119.388 120.200 0.035 0.000 2.158 91 E HA -0.088 4.262 4.350 -0.000 0.000 0.191 91 E C 1.991 178.590 176.600 -0.001 0.000 0.982 91 E CA 1.049 57.463 56.400 0.024 0.000 0.823 91 E CB -0.014 29.697 29.700 0.017 0.000 0.766 91 E HN 0.501 nan 8.360 nan 0.000 0.468 92 K N -0.080 120.322 120.400 0.004 0.000 2.211 92 K HA 0.131 4.451 4.320 -0.000 0.000 0.201 92 K C -0.254 176.344 176.600 -0.004 0.000 1.052 92 K CA 0.744 57.014 56.287 -0.029 0.000 0.973 92 K CB 0.450 32.958 32.500 0.013 0.000 0.766 92 K HN 0.084 nan 8.250 nan 0.000 0.466 93 A N 0.404 123.271 122.820 0.078 0.000 2.398 93 A HA 0.393 4.713 4.320 -0.000 0.000 0.301 93 A C -0.375 177.296 177.584 0.146 0.000 1.041 93 A CA -0.771 51.356 52.037 0.151 0.000 0.711 93 A CB 0.681 19.804 19.000 0.205 0.000 1.240 93 A HN 0.280 nan 8.150 nan 0.000 0.420 94 F N 2.850 122.811 119.950 0.017 0.000 2.118 94 F HA 0.506 5.033 4.527 -0.000 0.000 0.293 94 F C 0.798 176.610 175.800 0.020 0.000 1.102 94 F CA 1.385 59.390 58.000 0.008 0.000 1.247 94 F CB 0.199 39.190 39.000 -0.015 0.000 1.017 94 F HN 0.913 nan 8.300 nan 0.000 0.475 95 A N -0.849 122.072 122.820 0.168 0.000 2.560 95 A HA 0.616 4.936 4.320 -0.000 0.000 0.300 95 A C -0.030 177.634 177.584 0.133 0.000 1.062 95 A CA -0.157 51.910 52.037 0.050 0.000 0.767 95 A CB 0.018 18.961 19.000 -0.096 0.000 1.288 95 A HN 0.552 nan 8.150 nan 0.000 0.396 96 A N 0.861 123.724 122.820 0.071 0.000 2.218 96 A HA 0.592 4.912 4.320 -0.000 0.000 0.209 96 A C 1.321 178.932 177.584 0.045 0.000 1.168 96 A CA 1.553 53.610 52.037 0.032 0.000 0.804 96 A CB -0.336 18.647 19.000 -0.028 0.000 0.834 96 A HN 2.806 nan 8.150 nan 0.000 0.482 97 G N -2.596 106.256 108.800 0.087 0.000 2.369 97 G HA2 0.535 4.495 3.960 -0.000 0.000 0.307 97 G HA3 0.535 4.495 3.960 -0.000 0.000 0.307 97 G C -0.138 174.879 174.900 0.196 0.000 1.327 97 G CA -0.348 44.830 45.100 0.131 0.000 0.963 97 G HN 1.228 nan 8.290 nan 0.000 0.590 98 A N -0.367 122.632 122.820 0.298 0.000 2.504 98 A HA 0.453 4.772 4.320 -0.000 0.000 0.242 98 A C 0.425 178.095 177.584 0.142 0.000 1.100 98 A CA 0.947 53.188 52.037 0.340 0.000 0.786 98 A CB 0.172 19.257 19.000 0.142 0.000 1.050 98 A HN 0.879 nan 8.150 nan 0.000 0.512 99 D N 0.492 120.963 120.400 0.118 0.000 2.396 99 D HA 0.322 4.962 4.640 -0.000 0.000 0.225 99 D C 0.923 177.240 176.300 0.028 0.000 1.121 99 D CA -0.222 53.804 54.000 0.045 0.000 0.853 99 D CB 0.495 41.308 40.800 0.021 0.000 1.043 99 D HN 0.379 nan 8.370 nan 0.000 0.500 100 I N 3.524 124.102 120.570 0.013 0.000 2.493 100 I HA -0.251 3.919 4.170 -0.000 0.000 0.254 100 I C 2.252 178.370 176.117 0.002 0.000 1.160 100 I CA 0.751 62.053 61.300 0.003 0.000 1.445 100 I CB 0.046 38.044 38.000 -0.003 0.000 1.086 100 I HN 0.301 nan 8.210 nan 0.000 0.433 101 K N 0.910 121.312 120.400 0.003 0.000 2.148 101 K HA -0.131 4.189 4.320 -0.000 0.000 0.204 101 K C 1.641 178.244 176.600 0.005 0.000 1.050 101 K CA 1.187 57.476 56.287 0.003 0.000 0.942 101 K CB -0.239 32.263 32.500 0.003 0.000 0.724 101 K HN 0.436 nan 8.250 nan 0.000 0.446 102 E N 0.623 120.828 120.200 0.008 0.000 2.285 102 E HA 0.010 4.360 4.350 -0.000 0.000 0.194 102 E C 1.816 178.422 176.600 0.010 0.000 0.997 102 E CA 0.575 56.982 56.400 0.011 0.000 0.845 102 E CB 0.037 29.748 29.700 0.017 0.000 0.782 102 E HN 0.300 nan 8.360 nan 0.000 0.491 103 M N 0.346 119.949 119.600 0.005 0.000 2.514 103 M HA -0.052 4.428 4.480 -0.000 0.000 0.258 103 M C 2.264 178.562 176.300 -0.003 0.000 1.119 103 M CA 0.541 55.837 55.300 -0.006 0.000 1.111 103 M CB 0.129 32.717 32.600 -0.021 0.000 1.390 103 M HN 0.068 nan 8.290 nan 0.000 0.475 104 Q N 1.342 121.143 119.800 0.001 0.000 2.077 104 Q HA -0.193 4.147 4.340 -0.000 0.000 0.206 104 Q C 0.827 176.830 176.000 0.006 0.000 0.989 104 Q CA 1.454 57.258 55.803 0.002 0.000 0.853 104 Q CB 0.121 28.860 28.738 0.003 0.000 0.907 104 Q HN 0.481 nan 8.270 nan 0.000 0.418 105 N N 0.388 119.092 118.700 0.008 0.000 2.268 105 N HA 0.045 4.785 4.740 -0.000 0.000 0.204 105 N C -0.492 175.026 175.510 0.014 0.000 1.124 105 N CA 0.104 53.161 53.050 0.011 0.000 0.838 105 N CB 0.342 38.835 38.487 0.011 0.000 0.994 105 N HN 0.085 nan 8.380 nan 0.000 0.489 106 R N 1.071 121.578 120.500 0.011 0.000 2.594 106 R HA 0.158 4.498 4.340 -0.000 0.000 0.272 106 R C 1.033 177.351 176.300 0.030 0.000 1.074 106 R CA 0.135 56.242 56.100 0.012 0.000 1.105 106 R CB 0.057 30.355 30.300 -0.003 0.000 1.008 106 R HN 0.145 nan 8.270 nan 0.000 0.472 107 T N -2.308 112.269 114.554 0.038 0.000 2.922 107 T HA 0.259 4.608 4.350 -0.000 0.000 0.281 107 T C 1.082 175.847 174.700 0.109 0.000 1.005 107 T CA -0.787 61.361 62.100 0.081 0.000 0.982 107 T CB 0.633 69.551 68.868 0.083 0.000 1.158 107 T HN 0.444 nan 8.240 nan 0.000 0.566 108 F N 1.339 121.307 119.950 0.030 0.000 2.134 108 F HA -0.041 4.486 4.527 -0.000 0.000 0.299 108 F C 2.442 178.298 175.800 0.093 0.000 1.097 108 F CA 1.533 59.565 58.000 0.055 0.000 1.264 108 F CB -0.485 38.537 39.000 0.038 0.000 1.001 108 F HN 0.529 nan 8.300 nan 0.000 0.479 109 Q N 0.398 120.231 119.800 0.055 0.000 2.172 109 Q HA -0.141 4.199 4.340 -0.000 0.000 0.200 109 Q C 1.843 177.814 176.000 -0.049 0.000 0.964 109 Q CA 1.518 57.315 55.803 -0.010 0.000 0.855 109 Q CB -0.444 28.347 28.738 0.088 0.000 0.918 109 Q HN 0.373 nan 8.270 nan 0.000 0.444 110 D N -0.550 119.832 120.400 -0.030 0.000 2.104 110 D HA -0.159 4.481 4.640 -0.000 0.000 0.194 110 D C 1.694 177.941 176.300 -0.088 0.000 0.994 110 D CA 1.032 55.009 54.000 -0.037 0.000 0.830 110 D CB -0.391 40.398 40.800 -0.017 0.000 0.959 110 D HN 0.268 nan 8.370 nan 0.000 0.452 111 C N -0.023 119.189 119.300 -0.146 0.000 2.413 111 C HA -0.165 4.295 4.460 -0.000 0.000 0.277 111 C C 2.491 177.309 174.990 -0.287 0.000 1.265 111 C CA 0.216 59.110 59.018 -0.207 0.000 1.752 111 C CB -1.020 26.570 27.740 -0.250 0.000 1.998 111 C HN 0.339 nan 8.230 nan 0.000 0.489 112 Y N 1.888 121.977 120.300 -0.352 0.000 2.163 112 Y HA -0.083 4.467 4.550 -0.000 0.000 0.288 112 Y C 2.696 178.486 175.900 -0.184 0.000 1.112 112 Y CA 2.144 60.039 58.100 -0.342 0.000 1.104 112 Y CB -0.275 37.880 38.460 -0.508 0.000 1.016 112 Y HN 0.258 nan 8.280 nan 0.000 0.497 113 S N -0.207 115.520 115.700 0.045 0.000 2.603 113 S HA 0.221 4.691 4.470 -0.000 0.000 0.220 113 S C 0.900 175.487 174.600 -0.023 0.000 0.967 113 S CA 0.162 58.385 58.200 0.038 0.000 0.920 113 S CB -0.475 62.757 63.200 0.053 0.000 0.773 113 S HN 0.407 nan 8.310 nan 0.000 0.529 118 S N -0.986 114.858 115.700 0.240 0.000 2.499 118 S HA 0.108 4.578 4.470 -0.000 0.000 0.225 118 S C 1.018 175.644 174.600 0.044 0.000 1.050 118 S CA 0.547 58.812 58.200 0.109 0.000 0.928 118 S CB 0.123 63.378 63.200 0.092 0.000 0.803 118 S HN 0.680 nan 8.310 nan 0.000 0.506 119 H N -1.049 118.137 119.070 0.193 0.000 2.524 119 H HA 0.316 4.872 4.556 -0.000 0.000 0.299 119 H C 0.127 175.535 175.328 0.133 0.000 1.074 119 H CA -0.425 55.691 56.048 0.112 0.000 1.115 119 H CB -0.206 29.565 29.762 0.015 0.000 1.522 119 H HN 0.384 nan 8.280 nan 0.000 0.543 120 W N 1.182 122.519 121.300 0.062 0.000 2.595 120 W HA -0.061 4.599 4.660 -0.000 0.000 0.257 120 W C 0.693 177.240 176.519 0.047 0.000 1.267 120 W CA 1.118 58.491 57.345 0.047 0.000 1.300 120 W CB 0.421 29.890 29.460 0.016 0.000 1.120 120 W HN 0.336 nan 8.180 nan 0.000 0.618 121 D N -2.881 117.659 120.400 0.232 0.000 2.670 121 D HA -0.056 4.584 4.640 -0.000 0.000 0.255 121 D C 1.494 177.857 176.300 0.106 0.000 1.286 121 D CA -0.096 53.994 54.000 0.150 0.000 0.830 121 D CB -1.528 39.343 40.800 0.119 0.000 1.065 121 D HN 0.255 nan 8.370 nan 0.000 0.486 122 H N 0.625 119.718 119.070 0.038 0.000 2.421 122 H HA -0.049 4.507 4.556 -0.000 0.000 0.298 122 H C 1.725 177.067 175.328 0.023 0.000 1.087 122 H CA 0.860 56.924 56.048 0.028 0.000 1.330 122 H CB 0.336 30.117 29.762 0.033 0.000 1.388 122 H HN 0.288 nan 8.280 nan 0.000 0.526 123 I N 1.501 122.052 120.570 -0.031 0.000 2.423 123 I HA -0.248 3.922 4.170 -0.000 0.000 0.254 123 I C 2.212 178.281 176.117 -0.080 0.000 1.151 123 I CA 1.780 63.044 61.300 -0.059 0.000 1.421 123 I CB -0.138 37.867 38.000 0.009 0.000 1.079 123 I HN 0.357 nan 8.210 nan 0.000 0.431 124 T N -2.367 112.154 114.554 -0.056 0.000 3.113 124 T HA -0.045 4.305 4.350 -0.000 0.000 0.263 124 T C 1.653 176.307 174.700 -0.077 0.000 1.143 124 T CA 0.443 62.518 62.100 -0.041 0.000 1.090 124 T CB -0.346 68.518 68.868 -0.007 0.000 0.922 124 T HN 0.425 nan 8.240 nan 0.000 0.521 125 R N 0.223 120.624 120.500 -0.165 0.000 2.362 125 R HA 0.313 4.653 4.340 -0.000 0.000 0.227 125 R C -0.090 176.108 176.300 -0.170 0.000 0.905 125 R CA -0.343 55.659 56.100 -0.163 0.000 1.067 125 R CB 0.205 30.390 30.300 -0.192 0.000 1.078 125 R HN 0.358 nan 8.270 nan 0.000 0.516 126 I N 2.164 122.629 120.570 -0.175 0.000 2.556 126 I HA -0.037 4.133 4.170 -0.000 0.000 0.284 126 I C 1.265 177.358 176.117 -0.039 0.000 1.114 126 I CA 0.287 61.532 61.300 -0.092 0.000 1.418 126 I CB 1.019 38.982 38.000 -0.062 0.000 1.394 126 I HN -0.085 nan 8.210 nan 0.000 0.552 127 K N 4.749 125.139 120.400 -0.016 0.000 2.186 127 K HA 0.051 4.371 4.320 -0.000 0.000 0.202 127 K C 0.515 177.113 176.600 -0.003 0.000 1.052 127 K CA 0.647 56.931 56.287 -0.007 0.000 0.965 127 K CB 0.015 32.517 32.500 0.002 0.000 0.746 127 K HN 0.468 nan 8.250 nan 0.000 0.457 128 K N 1.675 122.077 120.400 0.003 0.000 2.258 128 K HA 0.129 4.449 4.320 -0.000 0.000 0.264 128 K C -2.470 174.127 176.600 -0.006 0.000 1.007 128 K CA -1.722 54.565 56.287 -0.000 0.000 0.941 128 K CB 0.078 32.583 32.500 0.008 0.000 0.966 128 K HN -0.145 nan 8.250 nan 0.000 0.480 129 P HA 0.049 nan 4.420 nan 0.000 0.271 129 P C -1.103 176.183 177.300 -0.022 0.000 1.218 129 P CA -0.274 62.814 63.100 -0.020 0.000 0.780 129 P CB 0.705 32.387 31.700 -0.029 0.000 0.901 130 V N 4.524 124.427 119.914 -0.018 0.000 2.531 130 V HA 0.408 4.528 4.120 -0.000 0.000 0.301 130 V C 0.091 176.169 176.094 -0.028 0.000 1.034 130 V CA -0.454 61.840 62.300 -0.010 0.000 0.865 130 V CB 1.618 33.452 31.823 0.017 0.000 0.995 130 V HN 0.384 nan 8.190 nan 0.000 0.424 131 I N 3.645 124.185 120.570 -0.051 0.000 2.377 131 I HA 0.702 4.872 4.170 -0.000 0.000 0.293 131 I C 0.464 176.567 176.117 -0.024 0.000 0.987 131 I CA -0.567 60.676 61.300 -0.094 0.000 1.185 131 I CB 1.886 39.760 38.000 -0.209 0.000 1.341 131 I HN 0.689 nan 8.210 nan 0.000 0.455 132 A N 5.188 128.005 122.820 -0.006 0.000 2.289 132 A HA 0.771 5.090 4.320 -0.000 0.000 0.298 132 A C -0.007 177.600 177.584 0.038 0.000 1.208 132 A CA -0.462 51.611 52.037 0.060 0.000 0.845 132 A CB 0.659 19.632 19.000 -0.046 0.000 1.125 132 A HN 0.799 nan 8.150 nan 0.000 0.517 133 A N 3.046 125.946 122.820 0.134 0.000 2.341 133 A HA 0.561 4.881 4.320 -0.000 0.000 0.326 133 A C -0.464 177.199 177.584 0.132 0.000 1.402 133 A CA -0.350 51.780 52.037 0.155 0.000 0.957 133 A CB 0.127 19.229 19.000 0.169 0.000 1.151 133 A HN 0.871 nan 8.150 nan 0.000 0.533 134 V N 4.780 124.698 119.914 0.006 0.000 2.318 134 V HA 0.221 4.341 4.120 -0.000 0.000 0.271 134 V C -0.170 175.918 176.094 -0.010 0.000 1.030 134 V CA -0.705 61.509 62.300 -0.143 0.000 0.844 134 V CB 0.684 32.276 31.823 -0.385 0.000 1.015 134 V HN 0.833 nan 8.190 nan 0.000 0.460 135 N N 3.267 122.008 118.700 0.070 0.000 2.443 135 N HA 0.704 5.444 4.740 -0.000 0.000 0.295 135 N C 0.522 176.010 175.510 -0.037 0.000 1.076 135 N CA 1.061 54.122 53.050 0.018 0.000 0.919 135 N CB 2.050 40.568 38.487 0.050 0.000 1.176 135 N HN 0.935 nan 8.380 nan 0.000 0.487 136 G N 0.931 109.652 108.800 -0.130 0.000 2.542 136 G HA2 -0.271 3.688 3.960 -0.000 0.000 0.235 136 G HA3 -0.271 3.688 3.960 -0.000 0.000 0.235 136 G C -1.006 173.739 174.900 -0.259 0.000 1.286 136 G CA -0.433 44.528 45.100 -0.232 0.000 0.904 136 G HN 0.459 nan 8.290 nan 0.000 0.577 137 Y N 1.045 121.313 120.300 -0.053 0.000 2.425 137 Y HA 0.477 5.027 4.550 -0.000 0.000 0.331 137 Y C 1.064 176.928 175.900 -0.060 0.000 1.157 137 Y CA 0.457 58.511 58.100 -0.076 0.000 1.372 137 Y CB 1.359 39.809 38.460 -0.017 0.000 1.253 137 Y HN 1.164 nan 8.280 nan 0.000 0.536 138 A N 5.932 128.754 122.820 0.003 0.000 2.605 138 A HA 0.690 5.010 4.320 -0.000 0.000 0.293 138 A C -1.266 176.373 177.584 0.092 0.000 1.216 138 A CA -0.572 51.496 52.037 0.051 0.000 0.742 138 A CB -0.130 18.717 19.000 -0.255 0.000 1.170 138 A HN 0.732 nan 8.150 nan 0.000 0.443 139 L N 1.933 123.240 121.223 0.140 0.000 2.362 139 L HA 0.790 5.130 4.340 -0.000 0.000 0.271 139 L C 1.174 178.113 176.870 0.115 0.000 1.002 139 L CA -0.139 54.764 54.840 0.106 0.000 0.818 139 L CB 1.810 43.891 42.059 0.036 0.000 1.298 139 L HN 1.070 nan 8.230 nan 0.000 0.420 140 G N 1.906 110.767 108.800 0.101 0.000 2.591 140 G HA2 -0.329 3.631 3.960 -0.000 0.000 0.298 140 G HA3 -0.329 3.631 3.960 -0.000 0.000 0.298 140 G C 0.886 175.871 174.900 0.141 0.000 1.195 140 G CA 0.392 45.545 45.100 0.087 0.000 0.989 140 G HN 1.027 nan 8.290 nan 0.000 0.551 141 G N 0.462 109.369 108.800 0.178 0.000 2.499 141 G HA2 0.171 4.131 3.960 -0.000 0.000 0.221 141 G HA3 0.171 4.131 3.960 -0.000 0.000 0.221 141 G C 1.748 176.867 174.900 0.366 0.000 1.109 141 G CA 2.085 47.407 45.100 0.370 0.000 0.749 141 G HN 1.777 nan 8.290 nan 0.000 0.568 142 G N -0.493 108.471 108.800 0.274 0.000 2.408 142 G HA2 -0.163 3.797 3.960 -0.000 0.000 0.215 142 G HA3 -0.163 3.797 3.960 -0.000 0.000 0.215 142 G C 1.866 176.985 174.900 0.366 0.000 1.156 142 G CA 1.097 46.386 45.100 0.315 0.000 0.793 142 G HN 0.463 nan 8.290 nan 0.000 0.535 143 C N 0.612 120.072 119.300 0.266 0.000 2.440 143 C HA 0.046 4.506 4.460 -0.000 0.000 0.278 143 C C 2.734 177.856 174.990 0.220 0.000 1.295 143 C CA 1.430 60.602 59.018 0.257 0.000 1.738 143 C CB -0.788 27.092 27.740 0.232 0.000 1.987 143 C HN 0.597 nan 8.230 nan 0.000 0.492 144 E N 0.005 120.332 120.200 0.211 0.000 2.077 144 E HA -0.215 4.135 4.350 -0.000 0.000 0.193 144 E C 1.940 178.663 176.600 0.205 0.000 0.989 144 E CA 1.313 57.823 56.400 0.184 0.000 0.800 144 E CB -0.295 29.521 29.700 0.192 0.000 0.746 144 E HN 0.612 nan 8.360 nan 0.000 0.452 145 L N 0.883 122.269 121.223 0.271 0.000 2.046 145 L HA -0.109 4.230 4.340 -0.000 0.000 0.208 145 L C 2.167 179.195 176.870 0.264 0.000 1.077 145 L CA 1.994 56.987 54.840 0.255 0.000 0.747 145 L CB -0.540 41.663 42.059 0.240 0.000 0.896 145 L HN 0.031 nan 8.230 nan 0.000 0.432 146 A N -0.663 122.328 122.820 0.285 0.000 1.898 146 A HA -0.203 4.117 4.320 -0.000 0.000 0.216 146 A C 2.273 179.893 177.584 0.061 0.000 1.181 146 A CA 1.988 54.086 52.037 0.101 0.000 0.620 146 A CB -0.584 18.342 19.000 -0.124 0.000 0.819 146 A HN 0.534 nan 8.150 nan 0.000 0.442 147 M N -1.227 118.410 119.600 0.062 0.000 2.358 147 M HA -0.066 4.414 4.480 -0.000 0.000 0.264 147 M C 2.058 178.355 176.300 -0.005 0.000 1.064 147 M CA 1.198 56.498 55.300 -0.001 0.000 1.093 147 M CB -0.362 32.230 32.600 -0.013 0.000 1.401 147 M HN 0.417 nan 8.290 nan 0.000 0.440 148 M N -0.907 118.716 119.600 0.039 0.000 2.492 148 M HA -0.051 4.429 4.480 -0.000 0.000 0.262 148 M C 0.821 177.138 176.300 0.028 0.000 1.090 148 M CA 0.130 55.449 55.300 0.031 0.000 1.110 148 M CB -0.233 32.405 32.600 0.063 0.000 1.407 148 M HN 0.262 nan 8.290 nan 0.000 0.470 149 C N 1.258 120.582 119.300 0.040 0.000 2.639 149 C HA -0.002 4.458 4.460 -0.000 0.000 0.360 149 C C 1.786 176.780 174.990 0.007 0.000 1.351 149 C CA -0.830 58.205 59.018 0.029 0.000 2.408 149 C CB 0.343 28.107 27.740 0.039 0.000 2.517 149 C HN 0.505 nan 8.230 nan 0.000 0.696 150 D N 0.193 120.594 120.400 0.002 0.000 2.149 150 D HA 0.071 4.711 4.640 -0.000 0.000 0.201 150 D C 0.287 176.587 176.300 -0.001 0.000 0.972 150 D CA 1.508 55.511 54.000 0.005 0.000 0.835 150 D CB 0.168 40.968 40.800 0.000 0.000 0.966 150 D HN 0.486 nan 8.370 nan 0.000 0.476 151 I N 0.634 121.188 120.570 -0.026 0.000 2.619 151 I HA 0.307 4.477 4.170 -0.000 0.000 0.292 151 I C -0.763 175.330 176.117 -0.040 0.000 1.100 151 I CA -0.662 60.616 61.300 -0.036 0.000 1.043 151 I CB 2.990 40.931 38.000 -0.098 0.000 1.239 151 I HN -0.317 nan 8.210 nan 0.000 0.420 152 I N 5.391 125.973 120.570 0.019 0.000 2.436 152 I HA 0.362 4.532 4.170 -0.000 0.000 0.289 152 I C -1.262 175.018 176.117 0.271 0.000 1.010 152 I CA -0.799 60.537 61.300 0.061 0.000 1.098 152 I CB 1.513 39.519 38.000 0.011 0.000 1.266 152 I HN 0.322 nan 8.210 nan 0.000 0.434 153 Y N 4.105 124.442 120.300 0.061 0.000 2.341 153 Y HA 0.671 5.221 4.550 -0.000 0.000 0.337 153 Y C 0.372 176.340 175.900 0.113 0.000 1.014 153 Y CA -1.633 56.535 58.100 0.113 0.000 1.111 153 Y CB 1.968 40.557 38.460 0.214 0.000 1.194 153 Y HN 0.552 nan 8.280 nan 0.000 0.462 154 A N 2.223 125.175 122.820 0.220 0.000 2.330 154 A HA 0.736 5.056 4.320 -0.000 0.000 0.327 154 A C 0.421 178.081 177.584 0.126 0.000 1.155 154 A CA -0.265 51.884 52.037 0.186 0.000 0.803 154 A CB 0.559 19.706 19.000 0.244 0.000 1.208 154 A HN 0.850 nan 8.150 nan 0.000 0.477 155 G N 0.254 109.116 108.800 0.103 0.000 2.606 155 G HA2 0.353 4.313 3.960 -0.000 0.000 0.252 155 G HA3 0.353 4.313 3.960 -0.000 0.000 0.252 155 G C 0.464 175.386 174.900 0.037 0.000 1.206 155 G CA -0.060 45.089 45.100 0.081 0.000 0.861 155 G HN 0.870 nan 8.290 nan 0.000 0.561 156 E N -0.213 120.004 120.200 0.028 0.000 2.130 156 E HA -0.120 4.230 4.350 -0.000 0.000 0.196 156 E C 1.525 178.117 176.600 -0.012 0.000 0.998 156 E CA 1.034 57.436 56.400 0.004 0.000 0.806 156 E CB 0.112 29.815 29.700 0.005 0.000 0.738 156 E HN 0.322 nan 8.360 nan 0.000 0.459 157 K N -0.130 120.253 120.400 -0.029 0.000 2.437 157 K HA 0.261 4.581 4.320 -0.000 0.000 0.205 157 K C -0.148 176.388 176.600 -0.107 0.000 1.026 157 K CA -0.128 56.122 56.287 -0.062 0.000 1.153 157 K CB 1.099 33.552 32.500 -0.078 0.000 0.863 157 K HN -0.002 nan 8.250 nan 0.000 0.502 158 A N 1.379 124.147 122.820 -0.086 0.000 2.366 158 A HA 0.238 4.558 4.320 -0.000 0.000 0.249 158 A C -0.193 177.283 177.584 -0.180 0.000 1.084 158 A CA 0.077 52.006 52.037 -0.179 0.000 0.794 158 A CB 0.460 19.348 19.000 -0.186 0.000 1.034 158 A HN 0.281 nan 8.150 nan 0.000 0.491 159 Q N -0.420 119.198 119.800 -0.304 0.000 2.331 159 Q HA 0.569 4.909 4.340 -0.000 0.000 0.272 159 Q C -1.912 173.912 176.000 -0.293 0.000 1.062 159 Q CA -0.209 55.508 55.803 -0.143 0.000 0.806 159 Q CB 2.325 31.055 28.738 -0.013 0.000 1.312 159 Q HN 0.651 nan 8.270 nan 0.000 0.431 160 F N 0.034 120.018 119.950 0.057 0.000 2.508 160 F HA 0.864 5.391 4.527 -0.000 0.000 0.325 160 F C 0.677 176.512 175.800 0.059 0.000 1.090 160 F CA -0.453 57.578 58.000 0.052 0.000 0.945 160 F CB 2.477 41.484 39.000 0.011 0.000 1.156 160 F HN 0.578 nan 8.300 nan 0.000 0.463 161 G N 1.345 110.275 108.800 0.216 0.000 2.632 161 G HA2 0.483 4.443 3.960 -0.000 0.000 0.292 161 G HA3 0.483 4.443 3.960 -0.000 0.000 0.292 161 G C -2.144 172.821 174.900 0.108 0.000 1.465 161 G CA -0.780 44.403 45.100 0.138 0.000 0.824 161 G HN 0.282 nan 8.290 nan 0.000 0.509 162 Q N 0.915 120.759 119.800 0.073 0.000 2.798 162 Q HA 0.276 4.616 4.340 -0.000 0.000 0.250 162 Q C -2.201 173.816 176.000 0.029 0.000 1.006 162 Q CA -1.641 54.192 55.803 0.050 0.000 0.759 162 Q CB 2.688 31.450 28.738 0.039 0.000 1.201 162 Q HN 0.456 nan 8.270 nan 0.000 0.486 163 P HA 0.081 nan 4.420 nan 0.000 0.257 163 P C 0.432 177.731 177.300 -0.002 0.000 1.325 163 P CA 0.130 63.234 63.100 0.006 0.000 0.850 163 P CB 0.703 32.399 31.700 -0.007 0.000 1.324 164 E N 0.396 120.595 120.200 -0.001 0.000 2.097 164 E HA -0.194 4.156 4.350 -0.000 0.000 0.196 164 E C 1.734 178.329 176.600 -0.010 0.000 1.000 164 E CA 1.021 57.415 56.400 -0.011 0.000 0.804 164 E CB -0.999 28.691 29.700 -0.017 0.000 0.740 164 E HN 0.191 nan 8.360 nan 0.000 0.454 165 I N 0.250 120.817 120.570 -0.005 0.000 2.335 165 I HA -0.225 3.945 4.170 -0.000 0.000 0.251 165 I C 1.577 177.691 176.117 -0.005 0.000 1.129 165 I CA 1.233 62.531 61.300 -0.004 0.000 1.402 165 I CB 0.041 38.041 38.000 -0.001 0.000 1.069 165 I HN 0.099 nan 8.210 nan 0.000 0.424 166 L N -0.464 120.756 121.223 -0.005 0.000 2.376 166 L HA -0.089 4.251 4.340 -0.000 0.000 0.219 166 L C 1.664 178.529 176.870 -0.008 0.000 1.133 166 L CA 0.638 55.474 54.840 -0.006 0.000 0.816 166 L CB -0.417 41.637 42.059 -0.008 0.000 0.933 166 L HN 0.256 nan 8.230 nan 0.000 0.449 167 L N -0.748 120.469 121.223 -0.010 0.000 2.667 167 L HA 0.324 4.664 4.340 -0.000 0.000 0.232 167 L C 1.297 178.162 176.870 -0.008 0.000 1.138 167 L CA 0.201 55.035 54.840 -0.010 0.000 0.921 167 L CB -0.184 41.867 42.059 -0.014 0.000 1.180 167 L HN 0.298 nan 8.230 nan 0.000 0.487 168 G N 0.633 109.428 108.800 -0.007 0.000 2.176 168 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.252 168 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.252 168 G C 0.172 175.069 174.900 -0.006 0.000 1.024 168 G CA 0.658 45.755 45.100 -0.005 0.000 0.755 168 G HN 0.362 nan 8.290 nan 0.000 0.507 169 T N -1.000 113.547 114.554 -0.010 0.000 2.693 169 T HA 0.807 5.157 4.350 -0.000 0.000 0.278 169 T C 0.130 174.821 174.700 -0.016 0.000 0.994 169 T CA -0.079 62.013 62.100 -0.014 0.000 1.033 169 T CB 1.406 70.260 68.868 -0.023 0.000 1.342 169 T HN 1.202 nan 8.240 nan 0.000 0.538 170 I N -0.919 119.637 120.570 -0.023 0.000 3.108 170 I HA 0.776 4.946 4.170 -0.000 0.000 0.312 170 I C -2.863 173.231 176.117 -0.038 0.000 1.095 170 I CA -3.213 58.073 61.300 -0.022 0.000 1.000 170 I CB 1.770 39.760 38.000 -0.015 0.000 1.229 170 I HN 0.345 nan 8.210 nan 0.000 0.454 171 P HA 0.197 nan 4.420 nan 0.000 0.268 171 P C 0.221 177.477 177.300 -0.072 0.000 1.205 171 P CA 0.034 63.107 63.100 -0.046 0.000 0.771 171 P CB 0.731 32.419 31.700 -0.020 0.000 0.858 172 G N 1.351 110.077 108.800 -0.123 0.000 3.596 172 G HA2 0.391 4.351 3.960 -0.000 0.000 0.274 172 G HA3 0.391 4.351 3.960 -0.000 0.000 0.274 172 G C 0.368 175.167 174.900 -0.168 0.000 1.007 172 G CA 0.118 45.126 45.100 -0.155 0.000 0.825 172 G HN 0.593 nan 8.290 nan 0.000 0.508 173 A N -0.334 122.420 122.820 -0.110 0.000 2.806 173 A HA 0.604 4.924 4.320 -0.000 0.000 0.266 173 A C 1.230 178.827 177.584 0.021 0.000 0.926 173 A CA 0.584 52.600 52.037 -0.034 0.000 1.068 173 A CB -0.329 18.695 19.000 0.041 0.000 1.189 173 A HN 1.441 nan 8.150 nan 0.000 0.481 174 G N -1.205 107.590 108.800 -0.008 0.000 2.179 174 G HA2 -0.130 3.830 3.960 -0.000 0.000 0.220 174 G HA3 -0.130 3.830 3.960 -0.000 0.000 0.220 174 G C 1.339 176.232 174.900 -0.012 0.000 0.990 174 G CA 0.554 45.648 45.100 -0.011 0.000 0.646 174 G HN 1.509 nan 8.290 nan 0.000 0.517 175 G N 0.393 109.193 108.800 -0.001 0.000 2.462 175 G HA2 0.061 4.021 3.960 -0.000 0.000 0.220 175 G HA3 0.061 4.021 3.960 -0.000 0.000 0.220 175 G C 1.694 176.589 174.900 -0.008 0.000 1.121 175 G CA 2.363 47.467 45.100 0.006 0.000 0.758 175 G HN 1.512 nan 8.290 nan 0.000 0.559 176 T N -3.601 110.944 114.554 -0.016 0.000 3.086 176 T HA 0.246 4.596 4.350 -0.000 0.000 0.250 176 T C 1.886 176.571 174.700 -0.024 0.000 1.074 176 T CA 0.397 62.487 62.100 -0.016 0.000 0.988 176 T CB 0.420 69.281 68.868 -0.013 0.000 0.988 176 T HN 0.152 nan 8.240 nan 0.000 0.530 177 Q N 1.086 120.865 119.800 -0.035 0.000 2.581 177 Q HA 0.344 4.683 4.340 -0.000 0.000 0.222 177 Q C 2.409 178.355 176.000 -0.091 0.000 0.904 177 Q CA 0.438 56.211 55.803 -0.050 0.000 0.923 177 Q CB 0.033 28.743 28.738 -0.046 0.000 1.117 177 Q HN 0.430 nan 8.270 nan 0.000 0.618 178 R N 0.540 120.974 120.500 -0.110 0.000 2.115 178 R HA -0.001 4.339 4.340 -0.000 0.000 0.226 178 R C 2.277 178.496 176.300 -0.135 0.000 1.100 178 R CA 0.577 56.571 56.100 -0.177 0.000 0.980 178 R CB -0.189 30.016 30.300 -0.158 0.000 0.875 178 R HN 0.063 nan 8.270 nan 0.000 0.445 179 L N 0.804 121.980 121.223 -0.078 0.000 2.027 179 L HA -0.116 4.224 4.340 -0.000 0.000 0.206 179 L C 1.886 178.722 176.870 -0.058 0.000 1.074 179 L CA 1.965 56.767 54.840 -0.064 0.000 0.745 179 L CB -0.684 41.357 42.059 -0.030 0.000 0.898 179 L HN 0.030 nan 8.230 nan 0.000 0.433 180 T N -0.421 114.106 114.554 -0.045 0.000 2.746 180 T HA -0.193 4.157 4.350 -0.000 0.000 0.267 180 T C 1.996 176.680 174.700 -0.026 0.000 1.039 180 T CA 1.744 63.828 62.100 -0.028 0.000 1.142 180 T CB -0.252 68.605 68.868 -0.019 0.000 0.866 180 T HN 0.339 nan 8.240 nan 0.000 0.444 181 R N 0.708 121.181 120.500 -0.046 0.000 2.148 181 R HA 0.116 4.456 4.340 -0.000 0.000 0.227 181 R C 2.671 178.970 176.300 -0.002 0.000 1.103 181 R CA 1.096 57.187 56.100 -0.014 0.000 0.983 181 R CB -0.269 29.984 30.300 -0.078 0.000 0.874 181 R HN 0.369 nan 8.270 nan 0.000 0.451 182 A N 0.430 123.218 122.820 -0.053 0.000 1.878 182 A HA -0.050 4.270 4.320 -0.000 0.000 0.213 182 A C 2.046 179.610 177.584 -0.032 0.000 1.192 182 A CA 1.278 53.290 52.037 -0.042 0.000 0.619 182 A CB -0.089 18.857 19.000 -0.089 0.000 0.837 182 A HN 0.219 nan 8.150 nan 0.000 0.446 183 V N -3.846 116.044 119.914 -0.040 0.000 3.621 183 V HA 0.562 4.682 4.120 -0.000 0.000 0.285 183 V C 0.917 176.999 176.094 -0.019 0.000 1.346 183 V CA 0.325 62.603 62.300 -0.037 0.000 1.104 183 V CB -1.028 30.766 31.823 -0.049 0.000 0.913 183 V HN 1.727 nan 8.190 nan 0.000 0.432 184 G N 0.829 109.623 108.800 -0.010 0.000 2.730 184 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.686 184 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.686 184 G C 0.175 175.072 174.900 -0.005 0.000 1.343 184 G CA 0.198 45.296 45.100 -0.003 0.000 0.826 184 G HN 0.482 nan 8.290 nan 0.000 0.582 185 K N -0.034 120.365 120.400 -0.001 0.000 2.026 185 K HA -0.051 4.269 4.320 -0.000 0.000 0.208 185 K C 2.850 179.449 176.600 -0.001 0.000 1.048 185 K CA 2.124 58.411 56.287 -0.001 0.000 0.929 185 K CB -0.392 32.109 32.500 0.002 0.000 0.713 185 K HN 0.551 nan 8.250 nan 0.000 0.439 186 S N 0.700 116.399 115.700 -0.001 0.000 2.359 186 S HA -0.177 4.293 4.470 -0.000 0.000 0.223 186 S C 1.887 176.487 174.600 -0.001 0.000 1.039 186 S CA 1.519 59.719 58.200 -0.001 0.000 1.042 186 S CB -0.331 62.868 63.200 -0.001 0.000 0.915 186 S HN 0.365 nan 8.310 nan 0.000 0.439 187 L N 1.426 122.648 121.223 -0.003 0.000 2.109 187 L HA 0.212 4.552 4.340 -0.000 0.000 0.207 187 L C 2.388 179.257 176.870 -0.001 0.000 1.086 187 L CA 1.889 56.728 54.840 -0.002 0.000 0.760 187 L CB -1.049 41.006 42.059 -0.007 0.000 0.910 187 L HN 0.318 nan 8.230 nan 0.000 0.437 188 A N -0.899 121.919 122.820 -0.004 0.000 1.930 188 A HA -0.170 4.150 4.320 -0.000 0.000 0.217 188 A C 2.217 179.802 177.584 0.002 0.000 1.175 188 A CA 1.837 53.873 52.037 -0.003 0.000 0.627 188 A CB -0.465 18.529 19.000 -0.009 0.000 0.815 188 A HN 0.435 nan 8.150 nan 0.000 0.443 189 M N -0.771 118.829 119.600 0.001 0.000 2.099 189 M HA -0.141 4.339 4.480 -0.000 0.000 0.262 189 M C 2.120 178.423 176.300 0.005 0.000 1.067 189 M CA 1.929 57.230 55.300 0.003 0.000 1.124 189 M CB -1.170 31.431 32.600 0.002 0.000 1.353 189 M HN 0.705 nan 8.290 nan 0.000 0.410 190 E N 0.148 120.352 120.200 0.006 0.000 2.085 190 E HA -0.213 4.137 4.350 -0.000 0.000 0.194 190 E C 2.011 178.619 176.600 0.013 0.000 0.994 190 E CA 1.444 57.850 56.400 0.009 0.000 0.801 190 E CB 0.018 29.724 29.700 0.009 0.000 0.743 190 E HN 0.436 nan 8.360 nan 0.000 0.453 191 M N -0.306 119.304 119.600 0.016 0.000 2.132 191 M HA -0.129 4.351 4.480 -0.000 0.000 0.263 191 M C 2.268 178.580 176.300 0.021 0.000 1.065 191 M CA 0.932 56.247 55.300 0.024 0.000 1.122 191 M CB 0.156 32.774 32.600 0.030 0.000 1.365 191 M HN 0.058 nan 8.290 nan 0.000 0.411 192 V N 0.491 120.414 119.914 0.014 0.000 2.548 192 V HA -0.178 3.942 4.120 -0.000 0.000 0.249 192 V C 2.048 178.147 176.094 0.008 0.000 1.055 192 V CA 1.347 63.653 62.300 0.011 0.000 1.065 192 V CB -0.425 31.402 31.823 0.005 0.000 0.681 192 V HN 0.460 nan 8.190 nan 0.000 0.462 193 L N 0.140 121.367 121.223 0.007 0.000 2.418 193 L HA -0.014 4.326 4.340 -0.000 0.000 0.218 193 L C 2.384 179.258 176.870 0.006 0.000 1.125 193 L CA 1.525 56.368 54.840 0.005 0.000 0.835 193 L CB -0.620 41.441 42.059 0.004 0.000 0.953 193 L HN 0.549 nan 8.230 nan 0.000 0.454 194 T N -5.145 109.415 114.554 0.010 0.000 3.018 194 T HA 0.256 4.606 4.350 -0.000 0.000 0.246 194 T C 1.542 176.249 174.700 0.012 0.000 1.026 194 T CA 0.609 62.715 62.100 0.010 0.000 1.081 194 T CB 0.772 69.647 68.868 0.013 0.000 0.970 194 T HN 0.306 nan 8.240 nan 0.000 0.475 195 G N 1.615 110.424 108.800 0.016 0.000 2.157 195 G HA2 -0.184 3.776 3.960 -0.000 0.000 0.248 195 G HA3 -0.184 3.776 3.960 -0.000 0.000 0.248 195 G C -0.394 174.522 174.900 0.026 0.000 0.979 195 G CA 0.035 45.145 45.100 0.018 0.000 0.650 195 G HN 0.594 nan 8.290 nan 0.000 0.529 196 D N 0.437 120.854 120.400 0.030 0.000 2.372 196 D HA 0.455 5.095 4.640 -0.000 0.000 0.243 196 D C 1.210 177.544 176.300 0.056 0.000 1.121 196 D CA 0.021 54.043 54.000 0.038 0.000 0.898 196 D CB 0.546 41.365 40.800 0.033 0.000 1.202 196 D HN 0.402 nan 8.370 nan 0.000 0.428 197 R N 0.733 121.275 120.500 0.070 0.000 2.543 197 R HA 0.598 4.938 4.340 -0.000 0.000 0.268 197 R C 0.246 176.604 176.300 0.097 0.000 1.067 197 R CA -0.606 55.553 56.100 0.099 0.000 1.142 197 R CB 0.849 31.220 30.300 0.119 0.000 1.110 197 R HN 0.483 nan 8.270 nan 0.000 0.549 198 I N -2.443 118.205 120.570 0.131 0.000 2.957 198 I HA 0.514 4.684 4.170 -0.000 0.000 0.310 198 I C 0.035 176.240 176.117 0.146 0.000 1.063 198 I CA -1.038 60.331 61.300 0.115 0.000 1.033 198 I CB 2.205 40.264 38.000 0.100 0.000 1.230 198 I HN 0.594 nan 8.210 nan 0.000 0.447 199 S N 2.627 118.390 115.700 0.105 0.000 2.655 199 S HA 0.569 5.039 4.470 -0.000 0.000 0.265 199 S C 1.204 175.898 174.600 0.157 0.000 1.240 199 S CA -0.123 58.137 58.200 0.101 0.000 0.986 199 S CB 1.493 64.723 63.200 0.050 0.000 0.985 199 S HN 0.992 nan 8.310 nan 0.000 0.562 200 A N 0.448 123.353 122.820 0.142 0.000 1.908 200 A HA -0.132 4.188 4.320 -0.000 0.000 0.218 200 A C 2.321 179.941 177.584 0.060 0.000 1.181 200 A CA 1.634 53.769 52.037 0.164 0.000 0.627 200 A CB -1.108 17.953 19.000 0.102 0.000 0.818 200 A HN 0.888 nan 8.150 nan 0.000 0.445 201 Q N -0.744 119.071 119.800 0.025 0.000 2.123 201 Q HA -0.149 4.191 4.340 -0.000 0.000 0.199 201 Q C 1.332 177.323 176.000 -0.015 0.000 0.966 201 Q CA 1.314 57.110 55.803 -0.011 0.000 0.845 201 Q CB -0.165 28.565 28.738 -0.013 0.000 0.907 201 Q HN 0.620 nan 8.270 nan 0.000 0.439 202 D N 0.545 120.947 120.400 0.004 0.000 2.117 202 D HA -0.097 4.543 4.640 -0.000 0.000 0.198 202 D C 1.768 178.045 176.300 -0.038 0.000 0.982 202 D CA 1.180 55.176 54.000 -0.008 0.000 0.828 202 D CB -0.095 40.713 40.800 0.013 0.000 0.967 202 D HN 0.198 nan 8.370 nan 0.000 0.464 203 A N 1.054 123.843 122.820 -0.051 0.000 1.940 203 A HA -0.226 4.094 4.320 -0.000 0.000 0.219 203 A C 2.104 179.595 177.584 -0.155 0.000 1.176 203 A CA 1.954 53.891 52.037 -0.167 0.000 0.631 203 A CB -0.430 18.362 19.000 -0.348 0.000 0.814 203 A HN 0.201 nan 8.150 nan 0.000 0.446 204 K N -0.565 119.774 120.400 -0.103 0.000 2.031 204 K HA -0.154 4.166 4.320 -0.000 0.000 0.205 204 K C 2.287 178.840 176.600 -0.078 0.000 1.049 204 K CA 1.399 57.627 56.287 -0.097 0.000 0.939 204 K CB -0.262 32.182 32.500 -0.094 0.000 0.717 204 K HN 0.555 nan 8.250 nan 0.000 0.438 205 Q N -0.081 119.681 119.800 -0.063 0.000 2.135 205 Q HA -0.155 4.185 4.340 -0.000 0.000 0.204 205 Q C 1.539 177.510 176.000 -0.048 0.000 0.981 205 Q CA 1.680 57.453 55.803 -0.050 0.000 0.856 205 Q CB -0.172 28.543 28.738 -0.037 0.000 0.902 205 Q HN 0.455 nan 8.270 nan 0.000 0.425 206 A N -0.667 122.118 122.820 -0.058 0.000 2.208 206 A HA 0.261 4.581 4.320 -0.000 0.000 0.209 206 A C 1.486 179.034 177.584 -0.060 0.000 1.161 206 A CA 0.889 52.893 52.037 -0.055 0.000 0.782 206 A CB -0.310 18.654 19.000 -0.060 0.000 0.816 206 A HN 0.654 nan 8.150 nan 0.000 0.477 207 G N -1.420 107.338 108.800 -0.070 0.000 2.159 207 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.256 207 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.256 207 G C 0.790 175.637 174.900 -0.088 0.000 0.977 207 G CA 0.590 45.654 45.100 -0.060 0.000 0.652 207 G HN 0.851 nan 8.290 nan 0.000 0.531 208 L N 0.517 121.651 121.223 -0.148 0.000 2.141 208 L HA 0.414 4.754 4.340 -0.000 0.000 0.209 208 L C 1.519 178.245 176.870 -0.239 0.000 1.094 208 L CA 2.321 57.026 54.840 -0.226 0.000 0.763 208 L CB -0.001 41.847 42.059 -0.352 0.000 0.908 208 L HN 0.967 nan 8.230 nan 0.000 0.437 209 V N -4.285 115.504 119.914 -0.209 0.000 3.074 209 V HA 0.660 4.780 4.120 -0.000 0.000 0.314 209 V C 0.486 176.548 176.094 -0.053 0.000 1.117 209 V CA 0.080 62.306 62.300 -0.123 0.000 1.014 209 V CB 1.435 33.181 31.823 -0.128 0.000 1.057 209 V HN 0.145 nan 8.190 nan 0.000 0.438 210 S N -0.553 115.164 115.700 0.029 0.000 2.632 210 S HA 0.475 4.945 4.470 -0.000 0.000 0.237 210 S C 0.260 174.816 174.600 -0.074 0.000 1.037 210 S CA -0.447 57.761 58.200 0.013 0.000 1.009 210 S CB 0.015 63.262 63.200 0.078 0.000 0.974 210 S HN 0.778 nan 8.310 nan 0.000 0.544 211 K N 0.943 121.241 120.400 -0.170 0.000 2.532 211 K HA 0.547 4.867 4.320 -0.000 0.000 0.265 211 K C -1.582 174.723 176.600 -0.491 0.000 0.948 211 K CA -0.376 55.601 56.287 -0.517 0.000 0.842 211 K CB 2.125 33.990 32.500 -1.058 0.000 1.392 211 K HN 0.145 nan 8.250 nan 0.000 0.436 212 I N 1.877 122.070 120.570 -0.628 0.000 2.465 212 I HA 0.479 4.649 4.170 -0.000 0.000 0.291 212 I C -0.876 174.811 176.117 -0.718 0.000 1.014 212 I CA -0.781 60.268 61.300 -0.418 0.000 1.093 212 I CB 0.978 38.837 38.000 -0.233 0.000 1.267 212 I HN 0.348 nan 8.210 nan 0.000 0.431 213 F N 5.041 124.944 119.950 -0.079 0.000 2.620 213 F HA 0.545 5.072 4.527 -0.000 0.000 0.320 213 F C -2.362 173.423 175.800 -0.026 0.000 1.069 213 F CA -2.542 55.421 58.000 -0.062 0.000 0.953 213 F CB 1.310 40.272 39.000 -0.064 0.000 1.322 213 F HN 0.157 nan 8.300 nan 0.000 0.479 214 P HA 0.029 nan 4.420 nan 0.000 0.265 214 P C 0.939 178.301 177.300 0.103 0.000 1.193 214 P CA 0.268 63.437 63.100 0.114 0.000 0.765 214 P CB 0.555 32.310 31.700 0.091 0.000 0.823 215 V N 3.308 123.260 119.914 0.064 0.000 2.313 215 V HA -0.292 3.828 4.120 -0.000 0.000 0.253 215 V C 2.082 178.204 176.094 0.047 0.000 1.070 215 V CA 2.358 64.688 62.300 0.050 0.000 1.057 215 V CB -1.019 30.818 31.823 0.024 0.000 0.653 215 V HN 0.697 nan 8.190 nan 0.000 0.450 216 E N 0.350 120.573 120.200 0.038 0.000 2.385 216 E HA -0.081 4.269 4.350 -0.000 0.000 0.194 216 E C 1.740 178.350 176.600 0.018 0.000 1.013 216 E CA 1.318 57.733 56.400 0.025 0.000 0.866 216 E CB -0.372 29.339 29.700 0.018 0.000 0.832 216 E HN 0.762 nan 8.360 nan 0.000 0.500 217 T N -1.607 112.958 114.554 0.018 0.000 3.044 217 T HA 0.167 4.517 4.350 -0.000 0.000 0.260 217 T C 1.619 176.287 174.700 -0.054 0.000 1.019 217 T CA -0.133 61.951 62.100 -0.027 0.000 0.921 217 T CB -0.034 68.800 68.868 -0.056 0.000 1.053 217 T HN 0.011 nan 8.240 nan 0.000 0.533 218 L N 2.208 123.450 121.223 0.032 0.000 2.010 218 L HA -0.101 4.239 4.340 -0.000 0.000 0.219 218 L C 2.357 179.263 176.870 0.061 0.000 1.077 218 L CA 1.914 56.810 54.840 0.094 0.000 0.773 218 L CB -0.931 41.224 42.059 0.159 0.000 0.892 218 L HN 0.208 nan 8.230 nan 0.000 0.436 219 V N 0.034 119.980 119.914 0.053 0.000 2.427 219 V HA -0.249 3.871 4.120 -0.000 0.000 0.248 219 V C 2.582 178.679 176.094 0.005 0.000 1.051 219 V CA 1.825 64.154 62.300 0.049 0.000 1.048 219 V CB -0.771 31.081 31.823 0.049 0.000 0.666 219 V HN 0.718 nan 8.190 nan 0.000 0.456 220 E N 0.110 120.292 120.200 -0.031 0.000 2.152 220 E HA -0.229 4.121 4.350 -0.000 0.000 0.192 220 E C 1.977 178.516 176.600 -0.101 0.000 0.983 220 E CA 1.131 57.496 56.400 -0.057 0.000 0.818 220 E CB -0.097 29.567 29.700 -0.061 0.000 0.758 220 E HN 0.579 nan 8.360 nan 0.000 0.467 221 E N 0.464 120.547 120.200 -0.196 0.000 2.153 221 E HA -0.143 4.207 4.350 -0.000 0.000 0.194 221 E C 1.895 178.504 176.600 0.015 0.000 0.988 221 E CA 1.051 57.246 56.400 -0.340 0.000 0.811 221 E CB -0.035 28.960 29.700 -1.175 0.000 0.746 221 E HN 0.436 nan 8.360 nan 0.000 0.466 222 A N 1.024 123.903 122.820 0.098 0.000 1.935 222 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 222 A C 2.259 179.819 177.584 -0.039 0.000 1.178 222 A CA 0.337 52.408 52.037 0.057 0.000 0.640 222 A CB -0.425 18.596 19.000 0.036 0.000 0.825 222 A HN 0.108 nan 8.150 nan 0.000 0.447 223 I N -0.206 120.349 120.570 -0.025 0.000 2.194 223 I HA -0.359 3.811 4.170 -0.000 0.000 0.246 223 I C 2.777 178.874 176.117 -0.033 0.000 1.093 223 I CA 1.585 62.861 61.300 -0.040 0.000 1.355 223 I CB -0.392 37.586 38.000 -0.036 0.000 1.046 223 I HN 0.460 nan 8.210 nan 0.000 0.413 224 Q N -0.480 119.308 119.800 -0.019 0.000 2.084 224 Q HA -0.266 4.074 4.340 -0.000 0.000 0.202 224 Q C 2.534 178.545 176.000 0.019 0.000 0.978 224 Q CA 1.963 57.764 55.803 -0.004 0.000 0.844 224 Q CB -0.311 28.422 28.738 -0.010 0.000 0.898 224 Q HN 0.660 nan 8.270 nan 0.000 0.426 225 C N 0.042 119.365 119.300 0.039 0.000 2.446 225 C HA 0.009 4.469 4.460 -0.000 0.000 0.277 225 C C 2.800 177.776 174.990 -0.023 0.000 1.275 225 C CA 0.966 60.008 59.018 0.039 0.000 1.727 225 C CB -0.938 26.824 27.740 0.037 0.000 2.010 225 C HN 0.571 nan 8.230 nan 0.000 0.486 226 A N -0.280 122.504 122.820 -0.059 0.000 1.972 226 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 226 A C 2.114 179.673 177.584 -0.043 0.000 1.169 226 A CA 1.875 53.873 52.037 -0.065 0.000 0.635 226 A CB -0.747 18.202 19.000 -0.085 0.000 0.810 226 A HN 0.791 nan 8.150 nan 0.000 0.446 227 E N -0.246 119.936 120.200 -0.030 0.000 2.106 227 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 227 E C 1.967 178.568 176.600 0.001 0.000 0.984 227 E CA 1.027 57.416 56.400 -0.018 0.000 0.806 227 E CB -0.034 29.659 29.700 -0.012 0.000 0.750 227 E HN 0.567 nan 8.360 nan 0.000 0.458 228 K N 0.244 120.651 120.400 0.010 0.000 2.063 228 K HA -0.157 4.163 4.320 -0.000 0.000 0.208 228 K C 2.133 178.745 176.600 0.021 0.000 1.048 228 K CA 1.188 57.491 56.287 0.027 0.000 0.928 228 K CB -0.133 32.389 32.500 0.037 0.000 0.713 228 K HN 0.193 nan 8.250 nan 0.000 0.442 229 I N 0.890 121.461 120.570 0.002 0.000 2.252 229 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 229 I C 2.412 178.521 176.117 -0.014 0.000 1.102 229 I CA 1.006 62.300 61.300 -0.011 0.000 1.385 229 I CB -0.298 37.686 38.000 -0.026 0.000 1.064 229 I HN 0.132 nan 8.210 nan 0.000 0.414 230 A N 0.665 123.477 122.820 -0.012 0.000 2.070 230 A HA -0.175 4.145 4.320 -0.000 0.000 0.220 230 A C 1.911 179.508 177.584 0.021 0.000 1.159 230 A CA 1.493 53.526 52.037 -0.007 0.000 0.656 230 A CB -0.583 18.405 19.000 -0.020 0.000 0.800 230 A HN 0.424 nan 8.150 nan 0.000 0.453 231 N N 0.843 119.569 118.700 0.042 0.000 2.459 231 N HA -0.048 4.692 4.740 -0.000 0.000 0.181 231 N C 0.058 175.661 175.510 0.155 0.000 1.046 231 N CA 0.395 53.502 53.050 0.094 0.000 0.904 231 N CB -0.277 38.268 38.487 0.098 0.000 0.964 231 N HN 0.475 nan 8.380 nan 0.000 0.444 232 N N 0.212 118.944 118.700 0.053 0.000 2.408 232 N HA -0.017 4.723 4.740 -0.000 0.000 0.260 232 N C 0.056 175.458 175.510 -0.180 0.000 1.242 232 N CA -0.096 52.897 53.050 -0.095 0.000 0.959 232 N CB 0.487 38.882 38.487 -0.153 0.000 1.201 232 N HN -0.081 nan 8.380 nan 0.000 0.511 233 S N -0.015 115.378 115.700 -0.511 0.000 2.516 233 S HA 0.029 4.499 4.470 -0.000 0.000 0.282 233 S C 1.138 175.648 174.600 -0.151 0.000 1.286 233 S CA -0.191 57.824 58.200 -0.308 0.000 1.066 233 S CB 0.221 63.137 63.200 -0.473 0.000 0.884 233 S HN 0.338 nan 8.310 nan 0.000 0.491 234 K N 3.886 124.252 120.400 -0.056 0.000 2.097 234 K HA -0.053 4.267 4.320 -0.000 0.000 0.205 234 K C 1.812 178.389 176.600 -0.037 0.000 1.050 234 K CA 1.349 57.615 56.287 -0.035 0.000 0.938 234 K CB -0.216 32.282 32.500 -0.002 0.000 0.718 234 K HN 0.786 nan 8.250 nan 0.000 0.442 235 I N 1.034 121.585 120.570 -0.031 0.000 2.286 235 I HA -0.235 3.935 4.170 -0.000 0.000 0.245 235 I C 1.722 177.809 176.117 -0.050 0.000 1.104 235 I CA 1.043 62.330 61.300 -0.021 0.000 1.397 235 I CB 0.135 38.139 38.000 0.006 0.000 1.072 235 I HN 0.035 nan 8.210 nan 0.000 0.417 236 I N 0.149 120.660 120.570 -0.097 0.000 2.439 236 I HA -0.154 4.016 4.170 -0.000 0.000 0.251 236 I C 2.622 178.686 176.117 -0.088 0.000 1.139 236 I CA 1.036 62.271 61.300 -0.108 0.000 1.438 236 I CB -1.250 36.638 38.000 -0.187 0.000 1.085 236 I HN 0.130 nan 8.210 nan 0.000 0.427 237 V N 1.608 121.464 119.914 -0.097 0.000 2.407 237 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 237 V C 2.840 178.910 176.094 -0.040 0.000 1.055 237 V CA 1.838 64.097 62.300 -0.069 0.000 1.049 237 V CB -0.922 30.861 31.823 -0.067 0.000 0.662 237 V HN 0.450 nan 8.190 nan 0.000 0.455 238 A N -0.787 122.014 122.820 -0.032 0.000 1.898 238 A HA -0.211 4.109 4.320 -0.000 0.000 0.216 238 A C 2.224 179.801 177.584 -0.012 0.000 1.181 238 A CA 2.052 54.079 52.037 -0.017 0.000 0.620 238 A CB -0.437 18.558 19.000 -0.009 0.000 0.819 238 A HN 0.488 nan 8.150 nan 0.000 0.442 239 M N -0.494 119.097 119.600 -0.015 0.000 2.117 239 M HA -0.149 4.331 4.480 -0.000 0.000 0.262 239 M C 2.545 178.841 176.300 -0.006 0.000 1.065 239 M CA 1.418 56.714 55.300 -0.006 0.000 1.114 239 M CB -0.440 32.157 32.600 -0.005 0.000 1.361 239 M HN 0.482 nan 8.290 nan 0.000 0.408 240 A N 0.684 123.496 122.820 -0.014 0.000 1.908 240 A HA -0.241 4.079 4.320 -0.000 0.000 0.218 240 A C 2.140 179.718 177.584 -0.009 0.000 1.181 240 A CA 2.198 54.227 52.037 -0.013 0.000 0.627 240 A CB -0.755 18.231 19.000 -0.023 0.000 0.818 240 A HN 0.507 nan 8.150 nan 0.000 0.445 241 K N -0.308 120.087 120.400 -0.008 0.000 2.057 241 K HA -0.214 4.106 4.320 -0.000 0.000 0.207 241 K C 1.952 178.558 176.600 0.010 0.000 1.049 241 K CA 1.827 58.116 56.287 0.002 0.000 0.931 241 K CB -0.209 32.291 32.500 0.000 0.000 0.714 241 K HN 0.546 nan 8.250 nan 0.000 0.440 242 E N -0.054 120.150 120.200 0.006 0.000 2.110 242 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 242 E C 1.953 178.554 176.600 0.002 0.000 0.988 242 E CA 1.275 57.680 56.400 0.009 0.000 0.804 242 E CB -0.001 29.703 29.700 0.006 0.000 0.745 242 E HN 0.280 nan 8.360 nan 0.000 0.458 243 S N -0.765 114.932 115.700 -0.007 0.000 2.368 243 S HA -0.110 4.360 4.470 -0.000 0.000 0.224 243 S C 1.950 176.526 174.600 -0.040 0.000 1.029 243 S CA 0.966 59.152 58.200 -0.022 0.000 0.988 243 S CB -0.061 63.127 63.200 -0.020 0.000 0.838 243 S HN 0.130 nan 8.310 nan 0.000 0.462 244 V N 2.808 122.705 119.914 -0.028 0.000 2.407 244 V HA -0.126 3.994 4.120 -0.000 0.000 0.248 244 V C 2.364 178.441 176.094 -0.027 0.000 1.055 244 V CA 1.733 64.009 62.300 -0.039 0.000 1.049 244 V CB -0.804 31.019 31.823 -0.000 0.000 0.662 244 V HN 0.480 nan 8.190 nan 0.000 0.455 245 N N 0.572 119.296 118.700 0.040 0.000 2.188 245 N HA -0.095 4.645 4.740 -0.000 0.000 0.184 245 N C 1.883 177.441 175.510 0.079 0.000 1.018 245 N CA 1.535 54.661 53.050 0.127 0.000 0.858 245 N CB -0.404 38.145 38.487 0.104 0.000 0.989 245 N HN 0.485 nan 8.380 nan 0.000 0.426 246 A N 0.923 123.741 122.820 -0.002 0.000 2.076 246 A HA -0.022 4.298 4.320 -0.000 0.000 0.220 246 A C 2.263 179.778 177.584 -0.114 0.000 1.160 246 A CA 1.634 53.653 52.037 -0.030 0.000 0.653 246 A CB -0.620 18.359 19.000 -0.034 0.000 0.801 246 A HN 0.304 nan 8.150 nan 0.000 0.455 247 A N -1.261 121.405 122.820 -0.255 0.000 2.076 247 A HA 0.005 4.325 4.320 -0.000 0.000 0.220 247 A C 1.526 178.744 177.584 -0.610 0.000 1.160 247 A CA 1.326 53.087 52.037 -0.462 0.000 0.653 247 A CB -0.677 17.945 19.000 -0.631 0.000 0.801 247 A HN 0.502 nan 8.150 nan 0.000 0.455 248 F N -0.333 119.611 119.950 -0.011 0.000 2.765 248 F HA 0.167 4.694 4.527 -0.000 0.000 0.302 248 F C 1.490 177.286 175.800 -0.007 0.000 1.111 248 F CA 0.364 58.359 58.000 -0.008 0.000 1.359 248 F CB 0.355 39.350 39.000 -0.007 0.000 1.097 248 F HN 0.191 nan 8.300 nan 0.000 0.577 249 E N 0.420 120.672 120.200 0.086 0.000 2.562 249 E HA 0.237 4.587 4.350 -0.000 0.000 0.214 249 E C 0.424 177.037 176.600 0.022 0.000 0.979 249 E CA 0.378 56.815 56.400 0.061 0.000 1.002 249 E CB 0.417 30.151 29.700 0.058 0.000 1.048 249 E HN 0.395 nan 8.360 nan 0.000 0.488 250 M N -1.317 118.281 119.600 -0.003 0.000 2.833 250 M HA 0.379 4.859 4.480 -0.000 0.000 0.270 250 M C -0.270 176.015 176.300 -0.026 0.000 1.209 250 M CA -1.011 54.282 55.300 -0.012 0.000 0.826 250 M CB 1.335 33.923 32.600 -0.019 0.000 1.657 250 M HN -0.180 nan 8.290 nan 0.000 0.492 251 T N -0.652 113.889 114.554 -0.022 0.000 2.802 251 T HA 0.253 4.602 4.350 -0.000 0.000 0.305 251 T C 0.809 175.483 174.700 -0.042 0.000 1.053 251 T CA -0.526 61.557 62.100 -0.028 0.000 1.058 251 T CB 1.013 69.869 68.868 -0.020 0.000 0.988 251 T HN 0.710 nan 8.240 nan 0.000 0.539 252 L N 1.271 122.466 121.223 -0.046 0.000 2.083 252 L HA 0.011 4.351 4.340 -0.000 0.000 0.209 252 L C 2.592 179.432 176.870 -0.050 0.000 1.083 252 L CA 2.022 56.828 54.840 -0.058 0.000 0.752 252 L CB -1.508 40.519 42.059 -0.053 0.000 0.899 252 L HN 0.951 nan 8.230 nan 0.000 0.433 253 T N -0.362 114.170 114.554 -0.038 0.000 2.684 253 T HA -0.143 4.207 4.350 -0.000 0.000 0.267 253 T C 1.719 176.398 174.700 -0.035 0.000 1.036 253 T CA 1.706 63.786 62.100 -0.034 0.000 1.148 253 T CB -0.154 68.700 68.868 -0.024 0.000 0.863 253 T HN 0.379 nan 8.240 nan 0.000 0.436 254 E N 0.464 120.645 120.200 -0.032 0.000 2.158 254 E HA 0.050 4.400 4.350 -0.000 0.000 0.191 254 E C 2.537 179.113 176.600 -0.039 0.000 0.982 254 E CA 0.787 57.169 56.400 -0.029 0.000 0.823 254 E CB -0.702 28.986 29.700 -0.020 0.000 0.766 254 E HN 0.552 nan 8.360 nan 0.000 0.468 255 G N 1.767 110.537 108.800 -0.050 0.000 2.408 255 G HA2 -0.247 3.713 3.960 -0.000 0.000 0.217 255 G HA3 -0.247 3.713 3.960 -0.000 0.000 0.217 255 G C 1.523 176.382 174.900 -0.068 0.000 1.150 255 G CA 0.457 45.519 45.100 -0.063 0.000 0.776 255 G HN 0.175 nan 8.290 nan 0.000 0.542 256 N N 0.827 119.486 118.700 -0.068 0.000 2.149 256 N HA -0.064 4.676 4.740 -0.000 0.000 0.188 256 N C 2.137 177.600 175.510 -0.077 0.000 1.019 256 N CA 0.952 53.956 53.050 -0.076 0.000 0.857 256 N CB -0.209 38.235 38.487 -0.070 0.000 0.997 256 N HN 0.381 nan 8.380 nan 0.000 0.426 257 K N 0.204 120.567 120.400 -0.061 0.000 2.103 257 K HA -0.052 4.268 4.320 -0.000 0.000 0.204 257 K C 1.888 178.449 176.600 -0.065 0.000 1.052 257 K CA 0.442 56.693 56.287 -0.060 0.000 0.945 257 K CB -0.208 32.272 32.500 -0.034 0.000 0.722 257 K HN 0.050 nan 8.250 nan 0.000 0.443 258 L N 2.065 123.258 121.223 -0.050 0.000 2.017 258 L HA -0.187 4.153 4.340 -0.000 0.000 0.208 258 L C 2.272 179.112 176.870 -0.050 0.000 1.073 258 L CA 1.875 56.691 54.840 -0.040 0.000 0.745 258 L CB -0.536 41.505 42.059 -0.031 0.000 0.894 258 L HN 0.198 nan 8.230 nan 0.000 0.432 259 E N -0.429 119.735 120.200 -0.060 0.000 2.085 259 E HA -0.334 4.016 4.350 -0.000 0.000 0.194 259 E C 2.200 178.762 176.600 -0.064 0.000 0.994 259 E CA 1.505 57.872 56.400 -0.055 0.000 0.801 259 E CB -0.072 29.585 29.700 -0.073 0.000 0.743 259 E HN 0.442 nan 8.360 nan 0.000 0.453 260 K N 1.043 121.362 120.400 -0.135 0.000 2.057 260 K HA -0.152 4.168 4.320 -0.000 0.000 0.207 260 K C 1.958 178.292 176.600 -0.442 0.000 1.049 260 K CA 1.734 57.855 56.287 -0.275 0.000 0.931 260 K CB 0.032 32.339 32.500 -0.322 0.000 0.714 260 K HN 0.010 nan 8.250 nan 0.000 0.440 261 K N -0.023 120.224 120.400 -0.254 0.000 2.148 261 K HA -0.049 4.271 4.320 -0.000 0.000 0.204 261 K C 2.002 178.589 176.600 -0.023 0.000 1.050 261 K CA 1.292 57.500 56.287 -0.131 0.000 0.942 261 K CB -0.099 32.392 32.500 -0.015 0.000 0.724 261 K HN 0.114 nan 8.250 nan 0.000 0.446 262 L N -0.127 121.094 121.223 -0.004 0.000 2.093 262 L HA -0.145 4.195 4.340 -0.000 0.000 0.208 262 L C 2.299 179.228 176.870 0.098 0.000 1.085 262 L CA 0.893 55.760 54.840 0.044 0.000 0.755 262 L CB -0.350 41.728 42.059 0.033 0.000 0.904 262 L HN 0.140 nan 8.230 nan 0.000 0.435 263 F N -0.075 119.854 119.950 -0.035 0.000 2.134 263 F HA -0.275 4.252 4.527 -0.000 0.000 0.299 263 F C 2.319 178.297 175.800 0.296 0.000 1.097 263 F CA 1.462 59.498 58.000 0.060 0.000 1.264 263 F CB -0.359 38.637 39.000 -0.007 0.000 1.001 263 F HN -0.020 nan 8.300 nan 0.000 0.479 264 Y N 0.256 120.546 120.300 -0.017 0.000 2.224 264 Y HA -0.136 4.414 4.550 -0.000 0.000 0.289 264 Y C 2.956 178.863 175.900 0.012 0.000 1.146 264 Y CA 0.982 59.023 58.100 -0.098 0.000 1.182 264 Y CB -1.613 36.817 38.460 -0.050 0.000 0.983 264 Y HN 0.072 nan 8.280 nan 0.000 0.524 265 S N -0.460 115.342 115.700 0.170 0.000 2.383 265 S HA -0.204 4.266 4.470 -0.000 0.000 0.229 265 S C 2.253 176.889 174.600 0.060 0.000 1.030 265 S CA 1.840 60.101 58.200 0.101 0.000 1.002 265 S CB -0.674 62.563 63.200 0.060 0.000 0.829 265 S HN 0.759 nan 8.310 nan 0.000 0.467 266 T N -0.324 114.236 114.554 0.011 0.000 2.822 266 T HA -0.117 4.233 4.350 -0.000 0.000 0.270 266 T C 1.308 175.907 174.700 -0.167 0.000 1.064 266 T CA 1.132 63.166 62.100 -0.109 0.000 1.131 266 T CB -0.766 67.981 68.868 -0.201 0.000 0.858 266 T HN 0.347 nan 8.240 nan 0.000 0.483 267 F N 1.708 121.566 119.950 -0.154 0.000 2.699 267 F HA 0.429 4.956 4.527 -0.000 0.000 0.298 267 F C 2.501 178.248 175.800 -0.089 0.000 1.154 267 F CA 0.109 58.031 58.000 -0.131 0.000 1.457 267 F CB -0.429 38.472 39.000 -0.165 0.000 1.106 267 F HN 0.306 nan 8.300 nan 0.000 0.585 268 A N -0.590 122.270 122.820 0.067 0.000 2.208 268 A HA 0.065 4.385 4.320 -0.000 0.000 0.209 268 A C 1.283 178.842 177.584 -0.042 0.000 1.161 268 A CA 0.742 52.789 52.037 0.017 0.000 0.782 268 A CB -0.959 18.052 19.000 0.019 0.000 0.816 268 A HN 0.252 nan 8.150 nan 0.000 0.477 269 T N -3.863 110.643 114.554 -0.078 0.000 2.927 269 T HA 0.378 4.728 4.350 -0.000 0.000 0.281 269 T C 0.145 174.756 174.700 -0.148 0.000 0.998 269 T CA -0.329 61.691 62.100 -0.133 0.000 1.019 269 T CB 1.250 70.052 68.868 -0.110 0.000 1.061 269 T HN 0.079 nan 8.240 nan 0.000 0.518 270 D N 0.469 120.733 120.400 -0.227 0.000 2.183 270 D HA -0.053 4.587 4.640 -0.000 0.000 0.203 270 D C 1.419 177.700 176.300 -0.033 0.000 0.969 270 D CA 0.849 54.763 54.000 -0.144 0.000 0.842 270 D CB -0.109 40.569 40.800 -0.202 0.000 0.957 270 D HN 0.579 nan 8.370 nan 0.000 0.484 271 D N 0.408 120.811 120.400 0.005 0.000 2.144 271 D HA -0.133 4.507 4.640 -0.000 0.000 0.199 271 D C 2.039 178.425 176.300 0.143 0.000 0.984 271 D CA 0.523 54.624 54.000 0.170 0.000 0.834 271 D CB 0.044 40.916 40.800 0.120 0.000 0.955 271 D HN 0.021 nan 8.370 nan 0.000 0.465 272 R N 1.367 121.847 120.500 -0.034 0.000 2.066 272 R HA -0.055 4.285 4.340 -0.000 0.000 0.232 272 R C 2.137 178.377 176.300 -0.100 0.000 1.131 272 R CA 1.246 57.265 56.100 -0.135 0.000 0.955 272 R CB -0.520 29.580 30.300 -0.334 0.000 0.851 272 R HN 0.153 nan 8.270 nan 0.000 0.432 273 R N 0.403 120.857 120.500 -0.078 0.000 2.083 273 R HA -0.184 4.156 4.340 -0.000 0.000 0.237 273 R C 2.150 178.460 176.300 0.017 0.000 1.137 273 R CA 2.097 58.180 56.100 -0.028 0.000 0.951 273 R CB -0.314 29.977 30.300 -0.015 0.000 0.851 273 R HN 0.203 nan 8.270 nan 0.000 0.434 274 E N -0.282 119.941 120.200 0.039 0.000 2.058 274 E HA -0.129 4.220 4.350 -0.000 0.000 0.194 274 E C 1.795 178.423 176.600 0.046 0.000 0.997 274 E CA 2.027 58.447 56.400 0.032 0.000 0.801 274 E CB -0.761 28.950 29.700 0.018 0.000 0.746 274 E HN 0.459 nan 8.360 nan 0.000 0.450 275 G N 0.331 109.243 108.800 0.185 0.000 2.491 275 G HA2 -0.299 3.661 3.960 -0.000 0.000 0.218 275 G HA3 -0.299 3.661 3.960 -0.000 0.000 0.218 275 G C 1.684 176.676 174.900 0.152 0.000 1.180 275 G CA 1.399 46.656 45.100 0.262 0.000 0.774 275 G HN 0.308 nan 8.290 nan 0.000 0.562 276 M N 0.576 120.237 119.600 0.103 0.000 2.200 276 M HA 0.013 4.493 4.480 -0.000 0.000 0.265 276 M C 2.924 179.308 176.300 0.140 0.000 1.066 276 M CA 0.974 56.341 55.300 0.111 0.000 1.127 276 M CB -0.062 32.571 32.600 0.055 0.000 1.379 276 M HN 0.174 nan 8.290 nan 0.000 0.420 277 S N 0.984 116.736 115.700 0.087 0.000 2.359 277 S HA -0.165 4.305 4.470 -0.000 0.000 0.224 277 S C 2.112 176.751 174.600 0.065 0.000 1.035 277 S CA 1.559 59.800 58.200 0.069 0.000 1.018 277 S CB -0.437 62.783 63.200 0.034 0.000 0.876 277 S HN 0.575 nan 8.310 nan 0.000 0.448 278 A N 0.817 123.667 122.820 0.050 0.000 1.902 278 A HA -0.070 4.250 4.320 -0.000 0.000 0.217 278 A C 1.900 179.511 177.584 0.045 0.000 1.181 278 A CA 1.442 53.487 52.037 0.014 0.000 0.623 278 A CB -0.891 18.087 19.000 -0.036 0.000 0.818 278 A HN 0.501 nan 8.150 nan 0.000 0.443 279 F N 0.712 120.663 119.950 0.001 0.000 2.095 279 F HA -0.189 4.338 4.527 -0.000 0.000 0.298 279 F C 2.182 177.989 175.800 0.012 0.000 1.104 279 F CA 2.210 60.218 58.000 0.013 0.000 1.232 279 F CB -0.199 38.819 39.000 0.030 0.000 0.987 279 F HN 0.033 nan 8.300 nan 0.000 0.475 280 V N -0.032 119.980 119.914 0.164 0.000 2.548 280 V HA -0.216 3.904 4.120 -0.000 0.000 0.249 280 V C 1.769 177.839 176.094 -0.040 0.000 1.055 280 V CA 2.011 64.363 62.300 0.088 0.000 1.065 280 V CB -0.561 31.349 31.823 0.146 0.000 0.681 280 V HN 0.320 nan 8.190 nan 0.000 0.462 281 E N -0.170 120.009 120.200 -0.035 0.000 2.489 281 E HA 0.062 4.412 4.350 -0.000 0.000 0.193 281 E C 0.005 176.555 176.600 -0.083 0.000 1.057 281 E CA -0.205 56.166 56.400 -0.047 0.000 0.866 281 E CB 0.125 29.811 29.700 -0.024 0.000 0.916 281 E HN 0.436 nan 8.360 nan 0.000 0.500 282 K N 0.901 121.214 120.400 -0.145 0.000 3.257 282 K HA -0.240 4.080 4.320 -0.000 0.000 0.270 282 K C -0.228 176.310 176.600 -0.104 0.000 0.984 282 K CA 0.763 56.952 56.287 -0.163 0.000 0.739 282 K CB -1.772 30.641 32.500 -0.145 0.000 1.351 282 K HN 0.356 nan 8.250 nan 0.000 0.463 283 R N -1.015 119.433 120.500 -0.087 0.000 2.831 283 R HA 0.487 4.827 4.340 -0.000 0.000 0.266 283 R C -0.904 175.356 176.300 -0.066 0.000 1.051 283 R CA -1.342 54.718 56.100 -0.067 0.000 0.943 283 R CB 1.321 31.586 30.300 -0.058 0.000 1.228 283 R HN 0.039 nan 8.270 nan 0.000 0.467 284 K N 0.828 121.186 120.400 -0.071 0.000 2.249 284 K HA 0.385 4.705 4.320 -0.000 0.000 0.280 284 K C -0.512 176.000 176.600 -0.148 0.000 1.033 284 K CA -0.269 55.966 56.287 -0.086 0.000 0.946 284 K CB 1.330 33.785 32.500 -0.074 0.000 1.005 284 K HN 0.669 nan 8.250 nan 0.000 0.469 285 A N 4.316 126.999 122.820 -0.228 0.000 2.477 285 A HA 0.117 4.437 4.320 -0.000 0.000 0.246 285 A C -0.443 176.805 177.584 -0.561 0.000 1.078 285 A CA -0.199 51.562 52.037 -0.460 0.000 0.770 285 A CB 0.086 18.643 19.000 -0.738 0.000 1.011 285 A HN 0.877 nan 8.150 nan 0.000 0.494 286 N N 2.046 120.456 118.700 -0.484 0.000 2.558 286 N HA 0.361 5.101 4.740 -0.000 0.000 0.242 286 N C -1.498 173.813 175.510 -0.332 0.000 0.979 286 N CA -0.056 52.781 53.050 -0.356 0.000 0.931 286 N CB 0.788 39.179 38.487 -0.160 0.000 1.122 286 N HN 0.483 nan 8.380 nan 0.000 0.508 287 F N 1.163 121.124 119.950 0.019 0.000 2.371 287 F HA 0.296 4.823 4.527 -0.000 0.000 0.329 287 F C 1.718 177.540 175.800 0.037 0.000 1.107 287 F CA -0.326 57.688 58.000 0.023 0.000 1.137 287 F CB 1.109 40.120 39.000 0.018 0.000 1.214 287 F HN 0.206 nan 8.300 nan 0.000 0.536 288 K N 0.281 120.857 120.400 0.293 0.000 2.501 288 K HA 0.093 4.413 4.320 -0.000 0.000 0.204 288 K C -0.947 175.774 176.600 0.202 0.000 1.067 288 K CA -0.054 56.357 56.287 0.207 0.000 1.060 288 K CB 0.377 33.001 32.500 0.207 0.000 0.873 288 K HN 0.565 nan 8.250 nan 0.000 0.540 289 D N 2.320 122.837 120.400 0.194 0.000 2.746 289 D HA -0.179 4.461 4.640 -0.000 0.000 0.236 289 D C -0.473 175.964 176.300 0.229 0.000 1.129 289 D CA 1.509 55.588 54.000 0.131 0.000 0.691 289 D CB -1.171 39.675 40.800 0.077 0.000 1.077 289 D HN 0.645 nan 8.370 nan 0.000 0.432 290 H N 0.000 119.091 119.070 0.034 0.000 2.539 290 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 290 H CA 0.000 56.060 56.048 0.021 0.000 1.023 290 H CB 0.000 29.775 29.762 0.021 0.000 1.292 290 H HN 0.000 nan 8.280 nan 0.000 0.496