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 3d1h_1_A DATA FIRST_RESID 34 DATA SEQUENCE TVTEPVGSYA RAERPQDFEG FVWRLDNDGK EALPRNFRTS ADALRAPEKK DATA SEQUENCE FHLDAAYVPS REGMDALHIS GSSAFTPAQL KNVAAKLREK TAGPIYDVDL DATA SEQUENCE RQESHGYLDG IPVSWYGERD WANLGKSQHE ALADERHRLH AALHKTVYIA DATA SEQUENCE PLGKHKLPEG GEVRRVQKVQ TEQEVAEAAG MRYFRIAATD HVWPTPENID DATA SEQUENCE RFLAFYRTLP QDAWLHFHCE AGVGRTTAFM VMTDMLKNPS VSLKDILYRQ DATA SEQUENCE HEIGGFYYGE FPIKTKDKDS WKTKYYREKI VMIEQFYRYV QENRADGYQT DATA SEQUENCE PWSVWLKSHP AKA 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 34 T HA 0.000 nan 4.350 nan 0.000 0.228 34 T C 0.000 174.699 174.700 -0.001 0.000 1.109 34 T CA 0.000 62.096 62.100 -0.007 0.000 1.349 34 T CB 0.000 68.864 68.868 -0.006 0.000 0.612 35 V N 4.197 124.112 119.914 0.002 0.000 2.509 35 V HA 0.368 4.479 4.120 -0.015 0.000 0.284 35 V C 1.744 177.849 176.094 0.018 0.000 1.047 35 V CA -0.109 62.198 62.300 0.012 0.000 0.952 35 V CB 1.399 33.233 31.823 0.018 0.000 0.988 35 V HN 1.156 nan 8.190 nan 0.000 0.469 36 T N 2.279 116.848 114.554 0.025 0.000 2.732 36 T HA 0.019 4.360 4.350 -0.015 0.000 0.261 36 T C 0.444 175.172 174.700 0.046 0.000 1.040 36 T CA 0.976 63.093 62.100 0.030 0.000 1.145 36 T CB 0.030 68.914 68.868 0.027 0.000 0.866 36 T HN 0.620 nan 8.240 nan 0.000 0.427 37 E N 1.648 121.890 120.200 0.071 0.000 2.216 37 E HA 0.349 4.690 4.350 -0.015 0.000 0.260 37 E C -2.549 174.137 176.600 0.142 0.000 0.880 37 E CA -2.297 54.169 56.400 0.110 0.000 0.765 37 E CB 1.893 31.686 29.700 0.155 0.000 1.174 37 E HN 0.247 nan 8.360 nan 0.000 0.417 38 P HA 0.171 nan 4.420 nan 0.000 0.276 38 P C 0.118 177.456 177.300 0.064 0.000 1.252 38 P CA -0.540 62.603 63.100 0.071 0.000 0.802 38 P CB 0.863 32.570 31.700 0.011 0.000 1.035 39 V N 0.977 120.894 119.914 0.005 0.000 2.617 39 V HA 0.253 4.364 4.120 -0.015 0.000 0.304 39 V C 1.769 177.730 176.094 -0.222 0.000 1.040 39 V CA 1.941 64.112 62.300 -0.216 0.000 1.149 39 V CB -0.449 31.293 31.823 -0.135 0.000 0.914 39 V HN 1.127 nan 8.190 nan 0.000 0.487 40 G N 4.052 112.639 108.800 -0.356 0.000 2.213 40 G HA2 -0.212 3.740 3.960 -0.015 0.000 0.226 40 G HA3 -0.212 3.740 3.960 -0.015 0.000 0.226 40 G C 0.533 175.491 174.900 0.097 0.000 0.992 40 G CA 0.188 45.259 45.100 -0.050 0.000 0.632 40 G HN 0.782 nan 8.290 nan 0.000 0.511 41 S N 0.217 115.932 115.700 0.025 0.000 2.843 41 S HA 0.393 4.855 4.470 -0.015 0.000 0.249 41 S C 1.169 175.908 174.600 0.232 0.000 1.047 41 S CA -0.343 57.930 58.200 0.122 0.000 1.042 41 S CB 0.064 63.323 63.200 0.100 0.000 0.936 41 S HN 0.337 nan 8.310 nan 0.000 0.531 42 Y N 2.126 122.528 120.300 0.168 0.000 2.165 42 Y HA -0.140 4.401 4.550 -0.016 0.000 0.286 42 Y C 2.619 178.656 175.900 0.229 0.000 1.155 42 Y CA 0.436 58.640 58.100 0.173 0.000 1.164 42 Y CB -1.174 37.370 38.460 0.139 0.000 0.978 42 Y HN 0.460 nan 8.280 nan 0.000 0.513 43 A N 0.130 123.207 122.820 0.429 0.000 2.076 43 A HA -0.222 4.089 4.320 -0.015 0.000 0.220 43 A C 2.314 179.889 177.584 -0.015 0.000 1.160 43 A CA 1.369 53.472 52.037 0.110 0.000 0.653 43 A CB -0.674 18.183 19.000 -0.238 0.000 0.801 43 A HN 0.429 nan 8.150 nan 0.000 0.455 44 R N -0.753 119.779 120.500 0.054 0.000 2.241 44 R HA -0.034 4.298 4.340 -0.015 0.000 0.224 44 R C 2.123 178.452 176.300 0.048 0.000 1.101 44 R CA 0.873 56.987 56.100 0.023 0.000 0.995 44 R CB -0.285 30.043 30.300 0.046 0.000 0.870 44 R HN 0.524 nan 8.270 nan 0.000 0.463 45 A N 0.823 123.700 122.820 0.094 0.000 2.119 45 A HA -0.020 4.291 4.320 -0.015 0.000 0.216 45 A C 0.434 178.085 177.584 0.113 0.000 1.152 45 A CA 0.432 52.526 52.037 0.095 0.000 0.708 45 A CB 0.115 19.173 19.000 0.097 0.000 0.805 45 A HN 0.107 nan 8.150 nan 0.000 0.460 46 E N 0.753 121.025 120.200 0.120 0.000 2.366 46 E HA 0.188 4.530 4.350 -0.015 0.000 0.266 46 E C -0.503 176.210 176.600 0.188 0.000 1.051 46 E CA -0.203 56.315 56.400 0.195 0.000 0.884 46 E CB 0.538 30.332 29.700 0.158 0.000 1.006 46 E HN 0.354 nan 8.360 nan 0.000 0.417 47 R N 3.070 123.747 120.500 0.294 0.000 2.202 47 R HA 0.154 4.486 4.340 -0.015 0.000 0.334 47 R C -1.645 174.845 176.300 0.316 0.000 1.036 47 R CA -1.642 54.587 56.100 0.215 0.000 0.878 47 R CB 0.574 30.953 30.300 0.132 0.000 1.067 47 R HN 0.273 nan 8.270 nan 0.000 0.457 48 P HA -0.225 nan 4.420 nan 0.000 0.218 48 P C 0.948 178.374 177.300 0.211 0.000 1.149 48 P CA 1.188 64.431 63.100 0.238 0.000 0.817 48 P CB 0.231 31.993 31.700 0.103 0.000 0.785 49 Q N -0.313 119.553 119.800 0.111 0.000 2.364 49 Q HA -0.143 4.188 4.340 -0.015 0.000 0.209 49 Q C 0.532 176.513 176.000 -0.031 0.000 0.977 49 Q CA 1.281 57.111 55.803 0.045 0.000 0.885 49 Q CB -0.927 27.823 28.738 0.021 0.000 0.941 49 Q HN 0.258 nan 8.270 nan 0.000 0.464 50 D N -0.316 120.015 120.400 -0.116 0.000 2.339 50 D HA 0.097 4.729 4.640 -0.015 0.000 0.217 50 D C -0.178 175.677 176.300 -0.742 0.000 1.050 50 D CA 0.242 53.964 54.000 -0.464 0.000 0.856 50 D CB 0.083 40.470 40.800 -0.689 0.000 0.922 50 D HN 0.279 nan 8.370 nan 0.000 0.518 51 F N 0.760 120.720 119.950 0.017 0.000 2.814 51 F HA 0.246 4.764 4.527 -0.014 0.000 0.326 51 F C 0.582 176.375 175.800 -0.012 0.000 1.159 51 F CA -0.714 57.283 58.000 -0.005 0.000 1.234 51 F CB 0.257 39.303 39.000 0.077 0.000 1.016 51 F HN -0.360 nan 8.300 nan 0.000 0.510 52 E N 0.993 121.255 120.200 0.103 0.000 2.415 52 E HA 0.265 4.606 4.350 -0.015 0.000 0.262 52 E C 0.876 177.488 176.600 0.019 0.000 1.038 52 E CA -0.156 56.297 56.400 0.088 0.000 0.921 52 E CB 0.745 30.502 29.700 0.096 0.000 0.950 52 E HN 0.377 nan 8.360 nan 0.000 0.438 53 G N 1.329 110.064 108.800 -0.109 0.000 2.491 53 G HA2 0.174 4.126 3.960 -0.015 0.000 0.238 53 G HA3 0.174 4.126 3.960 -0.015 0.000 0.238 53 G C -0.054 174.407 174.900 -0.732 0.000 1.277 53 G CA -0.151 44.496 45.100 -0.755 0.000 0.851 53 G HN 0.628 nan 8.290 nan 0.000 0.573 54 F N -0.184 119.072 119.950 -1.156 0.000 2.974 54 F HA 0.568 5.086 4.527 -0.015 0.000 0.357 54 F C -0.391 174.933 175.800 -0.794 0.000 1.114 54 F CA -0.716 56.861 58.000 -0.706 0.000 1.099 54 F CB 0.149 38.984 39.000 -0.276 0.000 1.205 54 F HN 0.579 nan 8.300 nan 0.000 0.535 55 V N 0.073 119.021 119.914 -1.609 0.000 3.147 55 V HA 0.360 4.471 4.120 -0.015 0.000 0.299 55 V C -1.910 173.860 176.094 -0.540 0.000 1.302 55 V CA -1.156 60.720 62.300 -0.706 0.000 1.015 55 V CB 1.829 33.480 31.823 -0.288 0.000 1.086 55 V HN 0.272 nan 8.190 nan 0.000 0.437 56 W N 5.506 126.847 121.300 0.069 0.000 2.507 56 W HA 0.496 5.147 4.660 -0.016 0.000 0.334 56 W C 0.793 177.249 176.519 -0.105 0.000 1.165 56 W CA -0.121 57.291 57.345 0.111 0.000 1.460 56 W CB 0.482 30.025 29.460 0.138 0.000 1.404 56 W HN 0.506 nan 8.180 nan 0.000 0.435 57 R N 3.693 124.258 120.500 0.107 0.000 2.390 57 R HA 0.244 4.575 4.340 -0.015 0.000 0.291 57 R C -0.394 175.900 176.300 -0.009 0.000 1.070 57 R CA -0.919 55.148 56.100 -0.055 0.000 1.014 57 R CB 0.664 30.872 30.300 -0.154 0.000 1.007 57 R HN 0.448 nan 8.270 nan 0.000 0.466 58 L N 5.011 126.192 121.223 -0.069 0.000 2.385 58 L HA 0.108 4.439 4.340 -0.015 0.000 0.281 58 L C 0.095 176.928 176.870 -0.061 0.000 1.106 58 L CA 0.527 55.333 54.840 -0.057 0.000 0.856 58 L CB 0.869 42.892 42.059 -0.061 0.000 1.186 58 L HN 0.711 nan 8.230 nan 0.000 0.453 59 D N 3.108 123.470 120.400 -0.063 0.000 2.317 59 D HA 0.012 4.644 4.640 -0.015 0.000 0.211 59 D C 0.158 176.424 176.300 -0.056 0.000 0.966 59 D CA 0.844 54.799 54.000 -0.075 0.000 0.876 59 D CB 0.134 40.862 40.800 -0.120 0.000 0.927 59 D HN 0.552 nan 8.370 nan 0.000 0.519 60 N N 0.333 119.013 118.700 -0.034 0.000 2.635 60 N HA -0.052 4.680 4.740 -0.015 0.000 0.260 60 N C -0.885 174.632 175.510 0.011 0.000 1.078 60 N CA -0.204 52.846 53.050 0.001 0.000 1.012 60 N CB 1.760 40.263 38.487 0.025 0.000 1.677 60 N HN -0.260 nan 8.380 nan 0.000 0.514 61 D N 1.642 122.051 120.400 0.015 0.000 2.363 61 D HA 0.124 4.755 4.640 -0.015 0.000 0.226 61 D C 1.228 177.543 176.300 0.025 0.000 1.020 61 D CA 1.008 55.017 54.000 0.016 0.000 0.892 61 D CB -0.369 40.440 40.800 0.014 0.000 0.900 61 D HN 0.870 nan 8.370 nan 0.000 0.531 62 G N 0.597 109.419 108.800 0.037 0.000 2.187 62 G HA2 -0.435 3.516 3.960 -0.015 0.000 0.261 62 G HA3 -0.435 3.516 3.960 -0.015 0.000 0.261 62 G C 1.031 175.948 174.900 0.028 0.000 1.000 62 G CA 0.745 45.870 45.100 0.041 0.000 0.718 62 G HN 0.474 nan 8.290 nan 0.000 0.519 63 K N -0.372 120.043 120.400 0.026 0.000 2.228 63 K HA 0.044 4.356 4.320 -0.015 0.000 0.202 63 K C 1.075 177.685 176.600 0.018 0.000 1.051 63 K CA 0.824 57.122 56.287 0.020 0.000 0.960 63 K CB 0.041 32.553 32.500 0.020 0.000 0.743 63 K HN 0.471 nan 8.250 nan 0.000 0.458 64 E N -0.303 119.911 120.200 0.023 0.000 2.280 64 E HA 0.158 4.499 4.350 -0.015 0.000 0.264 64 E C 0.636 177.240 176.600 0.005 0.000 1.064 64 E CA -0.096 56.315 56.400 0.019 0.000 0.900 64 E CB 1.244 30.963 29.700 0.031 0.000 1.123 64 E HN 0.035 nan 8.360 nan 0.000 0.418 65 A N 1.562 124.376 122.820 -0.011 0.000 2.014 65 A HA 0.042 4.353 4.320 -0.015 0.000 0.218 65 A C 0.923 178.467 177.584 -0.067 0.000 1.163 65 A CA 0.949 52.962 52.037 -0.039 0.000 0.652 65 A CB 0.022 18.993 19.000 -0.048 0.000 0.808 65 A HN 0.439 nan 8.150 nan 0.000 0.449 66 L N -0.570 120.622 121.223 -0.053 0.000 2.309 66 L HA 0.408 4.739 4.340 -0.015 0.000 0.261 66 L C -2.375 174.508 176.870 0.021 0.000 1.021 66 L CA -2.663 52.122 54.840 -0.091 0.000 0.823 66 L CB 2.325 44.281 42.059 -0.172 0.000 1.366 66 L HN -0.022 nan 8.230 nan 0.000 0.423 67 P HA 0.145 nan 4.420 nan 0.000 0.274 67 P C -1.040 176.383 177.300 0.205 0.000 1.256 67 P CA -0.570 62.643 63.100 0.188 0.000 0.795 67 P CB 0.567 32.467 31.700 0.333 0.000 1.038 68 R N 0.868 121.482 120.500 0.190 0.000 2.615 68 R HA 0.137 4.468 4.340 -0.015 0.000 0.270 68 R C 0.876 177.315 176.300 0.231 0.000 1.081 68 R CA -0.242 55.965 56.100 0.180 0.000 1.154 68 R CB -0.930 29.449 30.300 0.132 0.000 1.063 68 R HN 0.579 nan 8.270 nan 0.000 0.519 69 N N 0.218 119.042 118.700 0.206 0.000 2.714 69 N HA -0.257 4.474 4.740 -0.015 0.000 0.250 69 N C -0.498 175.163 175.510 0.251 0.000 1.117 69 N CA 0.655 53.824 53.050 0.198 0.000 0.719 69 N CB -1.268 37.322 38.487 0.173 0.000 1.081 69 N HN 0.457 nan 8.380 nan 0.000 0.557 70 F N 2.406 122.458 119.950 0.170 0.000 2.538 70 F HA 0.181 4.699 4.527 -0.015 0.000 0.371 70 F C 1.078 176.992 175.800 0.190 0.000 1.087 70 F CA -0.070 58.057 58.000 0.211 0.000 1.250 70 F CB 0.489 39.596 39.000 0.177 0.000 1.110 70 F HN 0.134 nan 8.300 nan 0.000 0.570 71 R N 3.163 123.295 120.500 -0.613 0.000 2.663 71 R HA 0.643 4.974 4.340 -0.015 0.000 0.267 71 R C -1.608 174.464 176.300 -0.380 0.000 1.038 71 R CA -0.796 55.060 56.100 -0.407 0.000 0.886 71 R CB 1.442 31.679 30.300 -0.104 0.000 1.249 71 R HN 0.642 nan 8.270 nan 0.000 0.463 72 T N -2.123 112.343 114.554 -0.148 0.000 2.901 72 T HA 0.266 4.608 4.350 -0.015 0.000 0.293 72 T C 0.835 175.600 174.700 0.109 0.000 1.084 72 T CA -0.305 61.855 62.100 0.101 0.000 1.008 72 T CB 1.782 70.840 68.868 0.316 0.000 1.170 72 T HN 0.662 nan 8.240 nan 0.000 0.509 73 S N 0.171 115.939 115.700 0.113 0.000 2.603 73 S HA 0.156 4.617 4.470 -0.015 0.000 0.229 73 S C 1.752 176.407 174.600 0.092 0.000 0.972 73 S CA 0.201 58.432 58.200 0.052 0.000 0.935 73 S CB -0.613 62.565 63.200 -0.036 0.000 0.769 73 S HN 1.055 nan 8.310 nan 0.000 0.536 74 A N 0.780 123.705 122.820 0.175 0.000 2.308 74 A HA 0.277 4.589 4.320 -0.015 0.000 0.217 74 A C 0.126 177.780 177.584 0.117 0.000 1.216 74 A CA -0.282 51.857 52.037 0.170 0.000 0.864 74 A CB -0.035 19.117 19.000 0.254 0.000 0.902 74 A HN 0.392 nan 8.150 nan 0.000 0.499 75 D N 0.758 121.215 120.400 0.094 0.000 2.339 75 D HA 0.471 5.102 4.640 -0.015 0.000 0.245 75 D C 0.514 176.843 176.300 0.047 0.000 1.115 75 D CA 0.438 54.478 54.000 0.065 0.000 0.917 75 D CB 1.031 41.857 40.800 0.043 0.000 1.192 75 D HN 0.298 nan 8.370 nan 0.000 0.428 76 A N 1.476 124.320 122.820 0.040 0.000 2.386 76 A HA 0.360 4.672 4.320 -0.015 0.000 0.248 76 A C 0.152 177.747 177.584 0.019 0.000 1.082 76 A CA -0.424 51.630 52.037 0.029 0.000 0.789 76 A CB 0.099 19.115 19.000 0.026 0.000 1.025 76 A HN 0.539 nan 8.150 nan 0.000 0.490 77 L N 1.680 122.911 121.223 0.015 0.000 2.371 77 L HA 0.424 4.755 4.340 -0.015 0.000 0.272 77 L C 0.760 177.631 176.870 0.002 0.000 1.124 77 L CA -0.115 54.730 54.840 0.009 0.000 0.816 77 L CB 0.601 42.674 42.059 0.023 0.000 1.129 77 L HN 0.808 nan 8.230 nan 0.000 0.448 78 R N 1.187 121.676 120.500 -0.018 0.000 2.875 78 R HA 0.695 5.026 4.340 -0.015 0.000 0.251 78 R C -0.404 175.884 176.300 -0.019 0.000 1.123 78 R CA -0.912 55.176 56.100 -0.019 0.000 1.064 78 R CB 1.360 31.642 30.300 -0.030 0.000 1.205 78 R HN 0.727 nan 8.270 nan 0.000 0.503 79 A N 2.507 125.324 122.820 -0.006 0.000 2.531 79 A HA 0.212 4.523 4.320 -0.015 0.000 0.236 79 A C -1.883 175.705 177.584 0.007 0.000 1.062 79 A CA -0.772 51.273 52.037 0.014 0.000 0.760 79 A CB -0.514 18.494 19.000 0.014 0.000 0.995 79 A HN 0.432 nan 8.150 nan 0.000 0.501 80 P HA 0.172 nan 4.420 nan 0.000 0.274 80 P C -0.576 176.843 177.300 0.198 0.000 1.246 80 P CA -0.259 62.947 63.100 0.176 0.000 0.795 80 P CB 0.521 32.285 31.700 0.107 0.000 1.006 81 E N 0.531 120.985 120.200 0.422 0.000 2.338 81 E HA 0.057 4.398 4.350 -0.015 0.000 0.272 81 E C 1.217 177.813 176.600 -0.007 0.000 1.029 81 E CA -0.418 56.084 56.400 0.170 0.000 0.872 81 E CB 0.659 30.488 29.700 0.215 0.000 1.015 81 E HN 0.314 nan 8.360 nan 0.000 0.417 82 K N 2.779 123.123 120.400 -0.094 0.000 2.113 82 K HA -0.238 4.073 4.320 -0.015 0.000 0.208 82 K C 1.838 178.282 176.600 -0.259 0.000 1.047 82 K CA 1.636 57.814 56.287 -0.182 0.000 0.928 82 K CB -0.159 32.238 32.500 -0.171 0.000 0.716 82 K HN 0.460 nan 8.250 nan 0.000 0.446 83 K N 0.305 120.521 120.400 -0.306 0.000 2.286 83 K HA -0.152 4.159 4.320 -0.015 0.000 0.203 83 K C 1.466 177.860 176.600 -0.344 0.000 1.045 83 K CA 1.540 57.615 56.287 -0.353 0.000 0.935 83 K CB -0.333 31.803 32.500 -0.606 0.000 0.737 83 K HN 0.122 nan 8.250 nan 0.000 0.460 84 F N 0.516 120.348 119.950 -0.196 0.000 2.797 84 F HA 0.128 4.640 4.527 -0.024 0.000 0.302 84 F C -0.185 175.555 175.800 -0.099 0.000 1.130 84 F CA -0.354 57.444 58.000 -0.336 0.000 1.387 84 F CB -0.304 38.200 39.000 -0.826 0.000 1.107 84 F HN 0.061 nan 8.300 nan 0.000 0.577 85 H N 0.449 119.456 119.070 -0.105 0.000 2.592 85 H HA -0.157 4.396 4.556 -0.005 0.000 0.323 85 H C -0.192 175.070 175.328 -0.111 0.000 1.117 85 H CA -0.099 55.904 56.048 -0.075 0.000 1.120 85 H CB -1.861 27.886 29.762 -0.025 0.000 1.561 85 H HN 0.228 nan 8.280 nan 0.000 0.409 86 L N -0.576 120.585 121.223 -0.104 0.000 2.397 86 L HA 0.352 4.683 4.340 -0.015 0.000 0.266 86 L C 0.950 177.838 176.870 0.030 0.000 1.040 86 L CA -0.967 53.786 54.840 -0.145 0.000 0.800 86 L CB 0.588 42.348 42.059 -0.498 0.000 1.324 86 L HN 0.147 nan 8.230 nan 0.000 0.469 87 D N 0.128 120.641 120.400 0.188 0.000 2.422 87 D HA 0.264 4.896 4.640 -0.015 0.000 0.227 87 D C 0.619 177.065 176.300 0.244 0.000 1.190 87 D CA -0.190 53.923 54.000 0.188 0.000 0.905 87 D CB 1.602 42.497 40.800 0.158 0.000 1.034 87 D HN 0.554 nan 8.370 nan 0.000 0.507 88 A N 3.596 126.500 122.820 0.139 0.000 2.125 88 A HA 0.015 4.327 4.320 -0.015 0.000 0.219 88 A C 1.990 179.645 177.584 0.119 0.000 1.156 88 A CA 1.461 53.571 52.037 0.123 0.000 0.671 88 A CB -0.217 18.818 19.000 0.059 0.000 0.794 88 A HN 0.595 nan 8.150 nan 0.000 0.459 89 A N -1.772 121.118 122.820 0.116 0.000 2.072 89 A HA 0.178 4.490 4.320 -0.015 0.000 0.216 89 A C 0.901 178.544 177.584 0.098 0.000 1.156 89 A CA 0.068 52.157 52.037 0.085 0.000 0.701 89 A CB -0.432 18.609 19.000 0.069 0.000 0.816 89 A HN 0.503 nan 8.150 nan 0.000 0.458 90 Y N 0.475 120.778 120.300 0.005 0.000 2.620 90 Y HA 0.287 4.825 4.550 -0.020 0.000 0.330 90 Y C -0.129 175.742 175.900 -0.048 0.000 1.186 90 Y CA 0.010 58.069 58.100 -0.068 0.000 1.467 90 Y CB 0.600 38.935 38.460 -0.208 0.000 1.262 90 Y HN -0.076 nan 8.280 nan 0.000 0.550 91 V N 9.630 129.096 119.914 -0.748 0.000 2.275 91 V HA 0.262 4.374 4.120 -0.015 0.000 0.272 91 V C -2.102 173.510 176.094 -0.803 0.000 1.028 91 V CA -1.907 60.067 62.300 -0.544 0.000 0.810 91 V CB 0.590 32.227 31.823 -0.309 0.000 1.043 91 V HN 0.724 nan 8.190 nan 0.000 0.453 92 P HA 0.089 nan 4.420 nan 0.000 0.268 92 P C 0.159 177.366 177.300 -0.155 0.000 1.205 92 P CA 0.305 63.252 63.100 -0.255 0.000 0.771 92 P CB 0.553 32.290 31.700 0.062 0.000 0.858 93 S N 2.277 117.929 115.700 -0.081 0.000 2.572 93 S HA 0.099 4.561 4.470 -0.015 0.000 0.279 93 S C 0.763 175.357 174.600 -0.010 0.000 1.341 93 S CA -0.225 57.948 58.200 -0.044 0.000 1.043 93 S CB 0.062 63.256 63.200 -0.009 0.000 0.887 93 S HN 0.309 nan 8.310 nan 0.000 0.516 94 R N 1.135 121.629 120.500 -0.011 0.000 2.468 94 R HA 0.149 4.480 4.340 -0.015 0.000 0.280 94 R C -0.338 175.965 176.300 0.005 0.000 0.963 94 R CA -0.281 55.821 56.100 0.003 0.000 1.083 94 R CB 0.192 30.494 30.300 0.002 0.000 1.200 94 R HN 0.656 nan 8.270 nan 0.000 0.541 95 E N 0.871 121.074 120.200 0.005 0.000 2.585 95 E HA -0.027 4.315 4.350 -0.015 0.000 0.252 95 E C 1.072 177.675 176.600 0.004 0.000 0.981 95 E CA 1.378 57.781 56.400 0.005 0.000 0.943 95 E CB 0.144 29.850 29.700 0.009 0.000 0.923 95 E HN 0.403 nan 8.360 nan 0.000 0.486 96 G N 4.388 113.183 108.800 -0.008 0.000 2.199 96 G HA2 -0.355 3.597 3.960 -0.015 0.000 0.254 96 G HA3 -0.355 3.597 3.960 -0.015 0.000 0.254 96 G C 1.005 175.879 174.900 -0.045 0.000 0.982 96 G CA 0.518 45.603 45.100 -0.024 0.000 0.632 96 G HN 0.546 nan 8.290 nan 0.000 0.529 97 M N 0.152 119.737 119.600 -0.025 0.000 2.229 97 M HA 0.028 4.500 4.480 -0.015 0.000 0.264 97 M C 1.992 178.265 176.300 -0.045 0.000 1.063 97 M CA 1.774 57.056 55.300 -0.028 0.000 1.114 97 M CB -0.307 32.295 32.600 0.004 0.000 1.387 97 M HN 0.107 nan 8.290 nan 0.000 0.420 98 D N 0.759 121.143 120.400 -0.027 0.000 2.149 98 D HA -0.094 4.537 4.640 -0.015 0.000 0.198 98 D C 1.635 177.880 176.300 -0.093 0.000 0.990 98 D CA 1.508 55.508 54.000 0.001 0.000 0.839 98 D CB 0.038 40.852 40.800 0.024 0.000 0.948 98 D HN 0.355 nan 8.370 nan 0.000 0.460 99 A N -0.206 122.479 122.820 -0.225 0.000 2.308 99 A HA 0.128 4.439 4.320 -0.015 0.000 0.217 99 A C 1.798 178.925 177.584 -0.761 0.000 1.216 99 A CA -0.178 51.538 52.037 -0.536 0.000 0.864 99 A CB -0.067 18.790 19.000 -0.238 0.000 0.902 99 A HN 0.146 nan 8.150 nan 0.000 0.499 100 L N 0.017 120.980 121.223 -0.434 0.000 2.017 100 L HA -0.093 4.238 4.340 -0.015 0.000 0.208 100 L C 0.642 177.297 176.870 -0.357 0.000 1.073 100 L CA 2.304 56.970 54.840 -0.291 0.000 0.745 100 L CB -1.015 40.955 42.059 -0.150 0.000 0.894 100 L HN 0.691 nan 8.230 nan 0.000 0.432 101 H N -0.755 118.058 119.070 -0.430 0.000 2.750 101 H HA -0.130 4.417 4.556 -0.015 0.000 0.327 101 H C -0.236 174.201 175.328 -1.485 0.000 1.199 101 H CA 0.440 55.841 56.048 -1.078 0.000 1.149 101 H CB -1.826 27.663 29.762 -0.455 0.000 1.543 101 H HN 0.559 nan 8.280 nan 0.000 0.427 102 I N -2.101 117.850 120.570 -1.031 0.000 3.074 102 I HA 0.830 4.991 4.170 -0.015 0.000 0.310 102 I C -0.247 175.830 176.117 -0.067 0.000 1.153 102 I CA -0.780 60.206 61.300 -0.525 0.000 0.993 102 I CB 2.764 40.767 38.000 0.006 0.000 1.237 102 I HN 0.155 nan 8.210 nan 0.000 0.443 103 S N 1.570 117.443 115.700 0.289 0.000 2.638 103 S HA 0.978 5.439 4.470 -0.015 0.000 0.274 103 S C -0.580 174.117 174.600 0.162 0.000 1.157 103 S CA -0.421 57.999 58.200 0.367 0.000 0.826 103 S CB 1.520 65.185 63.200 0.776 0.000 1.139 103 S HN 1.347 nan 8.310 nan 0.000 0.474 104 G N -0.292 108.538 108.800 0.051 0.000 2.690 104 G HA2 0.817 4.768 3.960 -0.015 0.000 0.291 104 G HA3 0.817 4.768 3.960 -0.015 0.000 0.291 104 G C -0.906 174.116 174.900 0.204 0.000 1.403 104 G CA -0.210 44.893 45.100 0.006 0.000 0.864 104 G HN 1.859 nan 8.290 nan 0.000 0.480 105 S N -1.305 114.573 115.700 0.296 0.000 2.643 105 S HA 0.741 5.203 4.470 -0.015 0.000 0.266 105 S C 0.001 174.834 174.600 0.388 0.000 1.130 105 S CA 0.217 58.695 58.200 0.463 0.000 0.817 105 S CB 0.815 64.486 63.200 0.784 0.000 1.107 105 S HN 2.035 nan 8.310 nan 0.000 0.471 106 S N 1.423 117.316 115.700 0.321 0.000 2.632 106 S HA 0.801 5.262 4.470 -0.015 0.000 0.267 106 S C 0.897 175.576 174.600 0.131 0.000 1.193 106 S CA -0.305 58.019 58.200 0.206 0.000 1.003 106 S CB -0.149 63.138 63.200 0.145 0.000 1.073 106 S HN 1.923 nan 8.310 nan 0.000 0.553 107 A N 0.068 122.850 122.820 -0.063 0.000 2.346 107 A HA 0.624 4.935 4.320 -0.015 0.000 0.255 107 A C -0.148 177.219 177.584 -0.361 0.000 1.113 107 A CA -0.354 51.398 52.037 -0.476 0.000 0.798 107 A CB -0.699 18.095 19.000 -0.343 0.000 1.073 107 A HN 1.244 nan 8.150 nan 0.000 0.502 108 F N -2.857 117.092 119.950 -0.002 0.000 2.713 108 F HA 0.631 5.149 4.527 -0.017 0.000 0.311 108 F C 0.121 176.005 175.800 0.140 0.000 1.141 108 F CA -0.575 57.449 58.000 0.041 0.000 0.939 108 F CB 0.596 39.595 39.000 -0.001 0.000 1.325 108 F HN 0.710 nan 8.300 nan 0.000 0.453 109 T N -2.453 112.333 114.554 0.386 0.000 2.847 109 T HA 0.457 4.798 4.350 -0.015 0.000 0.279 109 T C -2.301 172.568 174.700 0.282 0.000 0.984 109 T CA -1.758 60.547 62.100 0.341 0.000 0.988 109 T CB 1.567 70.536 68.868 0.168 0.000 1.040 109 T HN 0.406 nan 8.240 nan 0.000 0.528 110 P HA -0.004 nan 4.420 nan 0.000 0.216 110 P C 1.692 178.945 177.300 -0.079 0.000 1.153 110 P CA 1.504 64.555 63.100 -0.083 0.000 0.848 110 P CB -0.312 31.279 31.700 -0.180 0.000 0.787 111 A N -0.348 122.447 122.820 -0.041 0.000 1.902 111 A HA -0.281 4.030 4.320 -0.015 0.000 0.217 111 A C 2.222 179.753 177.584 -0.088 0.000 1.181 111 A CA 1.714 53.713 52.037 -0.064 0.000 0.623 111 A CB -1.357 17.620 19.000 -0.038 0.000 0.818 111 A HN 0.202 nan 8.150 nan 0.000 0.443 112 Q N -1.226 118.545 119.800 -0.048 0.000 2.084 112 Q HA -0.145 4.187 4.340 -0.015 0.000 0.202 112 Q C 2.062 177.920 176.000 -0.237 0.000 0.978 112 Q CA 1.374 57.126 55.803 -0.086 0.000 0.844 112 Q CB -0.317 28.443 28.738 0.036 0.000 0.898 112 Q HN 0.559 nan 8.270 nan 0.000 0.426 113 L N 1.311 122.335 121.223 -0.331 0.000 2.083 113 L HA -0.184 4.148 4.340 -0.015 0.000 0.209 113 L C 1.842 178.467 176.870 -0.409 0.000 1.083 113 L CA 1.821 56.287 54.840 -0.624 0.000 0.752 113 L CB -0.247 41.353 42.059 -0.766 0.000 0.899 113 L HN 0.015 nan 8.230 nan 0.000 0.433 114 K N -0.641 119.593 120.400 -0.277 0.000 2.103 114 K HA -0.155 4.156 4.320 -0.015 0.000 0.207 114 K C 1.832 178.295 176.600 -0.228 0.000 1.048 114 K CA 1.437 57.592 56.287 -0.220 0.000 0.930 114 K CB -0.240 32.163 32.500 -0.162 0.000 0.716 114 K HN 0.400 nan 8.250 nan 0.000 0.444 115 N N 0.555 119.114 118.700 -0.235 0.000 2.188 115 N HA -0.115 4.616 4.740 -0.015 0.000 0.184 115 N C 1.824 177.137 175.510 -0.329 0.000 1.018 115 N CA 0.819 53.725 53.050 -0.241 0.000 0.858 115 N CB -0.279 38.078 38.487 -0.216 0.000 0.989 115 N HN -0.045 nan 8.380 nan 0.000 0.426 116 V N 1.482 121.141 119.914 -0.425 0.000 2.358 116 V HA -0.147 3.964 4.120 -0.015 0.000 0.246 116 V C 2.410 178.272 176.094 -0.386 0.000 1.047 116 V CA 1.693 63.667 62.300 -0.543 0.000 1.035 116 V CB -0.913 30.518 31.823 -0.652 0.000 0.658 116 V HN 0.272 nan 8.190 nan 0.000 0.452 117 A N 0.068 122.687 122.820 -0.335 0.000 1.902 117 A HA -0.147 4.164 4.320 -0.015 0.000 0.217 117 A C 2.425 179.874 177.584 -0.226 0.000 1.181 117 A CA 2.180 54.062 52.037 -0.258 0.000 0.623 117 A CB -0.808 18.061 19.000 -0.220 0.000 0.818 117 A HN 0.568 nan 8.150 nan 0.000 0.443 118 A N -0.582 122.113 122.820 -0.209 0.000 1.902 118 A HA -0.158 4.153 4.320 -0.015 0.000 0.217 118 A C 2.157 179.638 177.584 -0.172 0.000 1.181 118 A CA 1.836 53.771 52.037 -0.170 0.000 0.623 118 A CB -0.430 18.481 19.000 -0.149 0.000 0.818 118 A HN 0.503 nan 8.150 nan 0.000 0.443 119 K N -0.495 119.789 120.400 -0.195 0.000 2.002 119 K HA -0.072 4.240 4.320 -0.015 0.000 0.209 119 K C 1.929 178.421 176.600 -0.180 0.000 1.048 119 K CA 1.534 57.728 56.287 -0.156 0.000 0.930 119 K CB -0.379 32.022 32.500 -0.164 0.000 0.714 119 K HN 0.513 nan 8.250 nan 0.000 0.438 120 L N 0.292 121.358 121.223 -0.262 0.000 2.083 120 L HA -0.152 4.179 4.340 -0.015 0.000 0.209 120 L C 2.476 179.076 176.870 -0.451 0.000 1.083 120 L CA 0.853 55.393 54.840 -0.500 0.000 0.752 120 L CB -0.399 41.281 42.059 -0.631 0.000 0.899 120 L HN 0.100 nan 8.230 nan 0.000 0.433 121 R N 1.084 121.412 120.500 -0.288 0.000 2.200 121 R HA -0.162 4.169 4.340 -0.015 0.000 0.234 121 R C 1.779 177.980 176.300 -0.166 0.000 1.127 121 R CA 1.275 57.251 56.100 -0.206 0.000 0.989 121 R CB -0.371 29.838 30.300 -0.152 0.000 0.869 121 R HN 0.423 nan 8.270 nan 0.000 0.459 122 E N -0.270 119.833 120.200 -0.162 0.000 2.482 122 E HA -0.073 4.268 4.350 -0.015 0.000 0.196 122 E C 0.915 177.456 176.600 -0.100 0.000 1.047 122 E CA 0.663 56.999 56.400 -0.106 0.000 0.869 122 E CB 0.200 29.853 29.700 -0.079 0.000 0.836 122 E HN 0.367 nan 8.360 nan 0.000 0.520 123 K N -0.140 120.155 120.400 -0.174 0.000 2.355 123 K HA 0.113 4.424 4.320 -0.015 0.000 0.198 123 K C 0.480 177.033 176.600 -0.078 0.000 1.039 123 K CA 0.213 56.430 56.287 -0.116 0.000 1.075 123 K CB 1.316 33.688 32.500 -0.214 0.000 0.870 123 K HN -0.130 nan 8.250 nan 0.000 0.540 124 T N -1.611 112.868 114.554 -0.124 0.000 2.802 124 T HA 0.474 4.815 4.350 -0.015 0.000 0.311 124 T C -1.255 173.407 174.700 -0.063 0.000 1.405 124 T CA -0.407 61.647 62.100 -0.077 0.000 1.016 124 T CB 1.842 70.686 68.868 -0.040 0.000 1.352 124 T HN -0.044 nan 8.240 nan 0.000 0.498 125 A N 1.212 124.011 122.820 -0.035 0.000 2.431 125 A HA 0.680 4.992 4.320 -0.015 0.000 0.239 125 A C 1.031 178.608 177.584 -0.011 0.000 1.230 125 A CA 0.518 52.539 52.037 -0.026 0.000 0.928 125 A CB -0.227 18.764 19.000 -0.015 0.000 1.006 125 A HN 0.987 nan 8.150 nan 0.000 0.520 126 G N 0.586 109.389 108.800 0.005 0.000 2.557 126 G HA2 0.518 4.469 3.960 -0.015 0.000 0.292 126 G HA3 0.518 4.469 3.960 -0.015 0.000 0.292 126 G C -2.662 172.266 174.900 0.046 0.000 1.237 126 G CA -1.558 43.563 45.100 0.035 0.000 0.978 126 G HN 0.122 nan 8.290 nan 0.000 0.498 127 P HA 0.243 nan 4.420 nan 0.000 0.271 127 P C -0.624 176.733 177.300 0.095 0.000 1.216 127 P CA 0.114 63.221 63.100 0.011 0.000 0.771 127 P CB 1.238 32.919 31.700 -0.032 0.000 0.864 128 I N 3.745 124.320 120.570 0.009 0.000 2.339 128 I HA 0.241 4.402 4.170 -0.015 0.000 0.290 128 I C -0.125 176.046 176.117 0.089 0.000 0.994 128 I CA -0.820 60.561 61.300 0.136 0.000 1.191 128 I CB 0.540 38.554 38.000 0.023 0.000 1.343 128 I HN 0.262 nan 8.210 nan 0.000 0.458 129 Y N 3.555 123.991 120.300 0.226 0.000 2.330 129 Y HA 0.228 4.769 4.550 -0.015 0.000 0.336 129 Y C 0.254 176.291 175.900 0.229 0.000 1.036 129 Y CA -0.870 57.362 58.100 0.219 0.000 1.125 129 Y CB 0.995 39.605 38.460 0.252 0.000 1.194 129 Y HN 0.455 nan 8.280 nan 0.000 0.469 130 D N 2.912 123.531 120.400 0.366 0.000 2.393 130 D HA 0.217 4.848 4.640 -0.015 0.000 0.232 130 D C -1.081 175.374 176.300 0.258 0.000 1.192 130 D CA -0.145 54.092 54.000 0.394 0.000 0.882 130 D CB 0.558 41.629 40.800 0.452 0.000 1.038 130 D HN 0.231 nan 8.370 nan 0.000 0.499 131 V N 4.643 124.647 119.914 0.149 0.000 2.304 131 V HA 0.128 4.240 4.120 -0.015 0.000 0.262 131 V C 0.388 176.395 176.094 -0.145 0.000 1.061 131 V CA -0.851 61.399 62.300 -0.084 0.000 0.872 131 V CB 0.720 32.369 31.823 -0.291 0.000 1.077 131 V HN 0.501 nan 8.190 nan 0.000 0.480 132 D N 4.745 124.989 120.400 -0.261 0.000 2.344 132 D HA 0.192 4.824 4.640 -0.015 0.000 0.253 132 D C 0.613 176.673 176.300 -0.400 0.000 1.255 132 D CA -0.009 53.788 54.000 -0.339 0.000 0.894 132 D CB 1.174 41.975 40.800 0.002 0.000 1.067 132 D HN 0.483 nan 8.370 nan 0.000 0.492 133 L N 3.703 124.640 121.223 -0.476 0.000 2.685 133 L HA 0.239 4.570 4.340 -0.015 0.000 0.233 133 L C 0.831 177.532 176.870 -0.282 0.000 1.173 133 L CA -0.181 54.416 54.840 -0.406 0.000 0.961 133 L CB -0.025 41.788 42.059 -0.411 0.000 1.217 133 L HN 0.038 nan 8.230 nan 0.000 0.478 134 R N 0.798 121.154 120.500 -0.240 0.000 2.216 134 R HA 0.088 4.419 4.340 -0.015 0.000 0.332 134 R C 0.833 177.115 176.300 -0.030 0.000 1.056 134 R CA -0.146 55.854 56.100 -0.167 0.000 0.901 134 R CB 1.179 31.269 30.300 -0.350 0.000 1.039 134 R HN 0.175 nan 8.270 nan 0.000 0.456 135 Q N 2.629 122.400 119.800 -0.048 0.000 2.172 135 Q HA -0.097 4.235 4.340 -0.015 0.000 0.200 135 Q C 0.266 176.294 176.000 0.047 0.000 0.964 135 Q CA 0.889 56.681 55.803 -0.018 0.000 0.855 135 Q CB 0.382 29.084 28.738 -0.061 0.000 0.918 135 Q HN 0.580 nan 8.270 nan 0.000 0.444 136 E N 1.059 121.296 120.200 0.062 0.000 2.415 136 E HA 0.024 4.365 4.350 -0.015 0.000 0.262 136 E C -0.829 175.918 176.600 0.244 0.000 1.038 136 E CA 0.121 56.591 56.400 0.117 0.000 0.921 136 E CB 0.718 30.472 29.700 0.090 0.000 0.950 136 E HN -0.032 nan 8.360 nan 0.000 0.438 137 S N 3.166 118.996 115.700 0.216 0.000 2.510 137 S HA 0.145 4.606 4.470 -0.015 0.000 0.279 137 S C 0.051 174.859 174.600 0.347 0.000 1.284 137 S CA -0.377 57.956 58.200 0.222 0.000 1.059 137 S CB -0.135 63.161 63.200 0.160 0.000 0.901 137 S HN 0.627 nan 8.310 nan 0.000 0.491 138 H N 0.255 119.424 119.070 0.165 0.000 3.008 138 H HA 0.855 5.404 4.556 -0.013 0.000 0.354 138 H C -0.015 175.344 175.328 0.053 0.000 1.252 138 H CA -0.886 55.245 56.048 0.139 0.000 1.117 138 H CB 1.256 31.043 29.762 0.043 0.000 1.857 138 H HN 0.731 nan 8.280 nan 0.000 0.547 139 G N -0.261 108.488 108.800 -0.084 0.000 2.450 139 G HA2 0.369 4.320 3.960 -0.015 0.000 0.273 139 G HA3 0.369 4.320 3.960 -0.015 0.000 0.273 139 G C -2.342 172.235 174.900 -0.537 0.000 1.221 139 G CA -0.870 44.105 45.100 -0.207 0.000 0.900 139 G HN 0.488 nan 8.290 nan 0.000 0.483 140 Y N -0.489 119.752 120.300 -0.099 0.000 2.331 140 Y HA 0.622 5.163 4.550 -0.015 0.000 0.326 140 Y C -0.707 175.090 175.900 -0.171 0.000 1.020 140 Y CA -0.772 57.264 58.100 -0.106 0.000 1.136 140 Y CB 2.208 40.636 38.460 -0.054 0.000 1.157 140 Y HN 0.291 nan 8.280 nan 0.000 0.444 141 L N 4.670 125.818 121.223 -0.125 0.000 2.276 141 L HA 0.389 4.720 4.340 -0.015 0.000 0.286 141 L C -0.050 176.767 176.870 -0.089 0.000 1.024 141 L CA -0.551 54.180 54.840 -0.181 0.000 0.826 141 L CB 0.594 42.442 42.059 -0.352 0.000 1.211 141 L HN 0.670 nan 8.230 nan 0.000 0.422 142 D N 3.504 123.866 120.400 -0.063 0.000 2.772 142 D HA -0.204 4.427 4.640 -0.015 0.000 0.233 142 D C 1.259 177.560 176.300 0.000 0.000 1.143 142 D CA 1.379 55.358 54.000 -0.034 0.000 0.700 142 D CB -0.992 39.786 40.800 -0.037 0.000 1.076 142 D HN 1.052 nan 8.370 nan 0.000 0.430 143 G N -0.895 107.928 108.800 0.039 0.000 2.184 143 G HA2 -0.341 3.610 3.960 -0.015 0.000 0.264 143 G HA3 -0.341 3.610 3.960 -0.015 0.000 0.264 143 G C 0.396 175.397 174.900 0.169 0.000 0.975 143 G CA 0.303 45.456 45.100 0.087 0.000 0.642 143 G HN 0.551 nan 8.290 nan 0.000 0.536 144 I N 3.140 123.769 120.570 0.098 0.000 2.325 144 I HA 0.282 4.443 4.170 -0.015 0.000 0.291 144 I C -1.749 174.352 176.117 -0.026 0.000 1.019 144 I CA -2.361 58.968 61.300 0.049 0.000 1.302 144 I CB 1.459 39.443 38.000 -0.026 0.000 1.401 144 I HN -0.098 nan 8.210 nan 0.000 0.485 145 P HA 0.094 nan 4.420 nan 0.000 0.270 145 P C -0.672 176.481 177.300 -0.243 0.000 1.242 145 P CA 0.105 62.971 63.100 -0.390 0.000 0.768 145 P CB 0.857 32.427 31.700 -0.216 0.000 0.820 146 V N 1.000 120.765 119.914 -0.250 0.000 3.102 146 V HA 0.919 5.030 4.120 -0.015 0.000 0.312 146 V C -0.501 175.704 176.094 0.184 0.000 1.135 146 V CA -1.157 61.133 62.300 -0.017 0.000 1.022 146 V CB 2.034 33.833 31.823 -0.040 0.000 1.056 146 V HN 0.632 nan 8.190 nan 0.000 0.436 147 S N 0.653 116.576 115.700 0.372 0.000 2.536 147 S HA 0.477 4.939 4.470 -0.015 0.000 0.271 147 S C -1.098 173.748 174.600 0.410 0.000 1.134 147 S CA -0.527 57.928 58.200 0.424 0.000 0.897 147 S CB 1.801 65.133 63.200 0.220 0.000 1.094 147 S HN 1.302 nan 8.310 nan 0.000 0.473 148 W N 4.393 125.673 121.300 -0.032 0.000 2.585 148 W HA 0.294 4.946 4.660 -0.014 0.000 0.337 148 W C -1.415 174.980 176.519 -0.208 0.000 1.226 148 W CA -0.450 56.646 57.345 -0.416 0.000 1.463 148 W CB 0.214 29.325 29.460 -0.582 0.000 1.458 148 W HN 0.820 nan 8.180 nan 0.000 0.458 149 Y N 5.715 125.587 120.300 -0.714 0.000 2.327 149 Y HA 0.508 5.049 4.550 -0.015 0.000 0.336 149 Y C 0.290 175.626 175.900 -0.940 0.000 1.035 149 Y CA 0.065 57.773 58.100 -0.652 0.000 1.165 149 Y CB 0.858 38.989 38.460 -0.548 0.000 1.181 149 Y HN 0.363 nan 8.280 nan 0.000 0.494 150 G N 4.501 112.654 108.800 -1.079 0.000 2.568 150 G HA2 0.321 4.273 3.960 -0.015 0.000 0.313 150 G HA3 0.321 4.273 3.960 -0.015 0.000 0.313 150 G C -1.191 173.254 174.900 -0.758 0.000 1.227 150 G CA -0.989 43.719 45.100 -0.654 0.000 0.979 150 G HN 0.674 nan 8.290 nan 0.000 0.486 151 E N 0.182 120.306 120.200 -0.127 0.000 2.502 151 E HA 0.041 4.382 4.350 -0.015 0.000 0.261 151 E C 0.202 176.614 176.600 -0.313 0.000 0.974 151 E CA 0.392 56.733 56.400 -0.098 0.000 0.936 151 E CB 0.592 30.320 29.700 0.046 0.000 0.926 151 E HN 0.566 nan 8.360 nan 0.000 0.459 152 R N 1.812 122.089 120.500 -0.371 0.000 4.000 152 R HA -0.240 4.091 4.340 -0.015 0.000 0.362 152 R C -0.151 175.906 176.300 -0.406 0.000 1.183 152 R CA 0.844 56.570 56.100 -0.623 0.000 1.011 152 R CB -1.463 27.768 30.300 -1.781 0.000 1.501 152 R HN 0.842 nan 8.270 nan 0.000 0.553 153 D N -1.911 118.224 120.400 -0.441 0.000 2.772 153 D HA -0.182 4.449 4.640 -0.015 0.000 0.233 153 D C -0.618 175.700 176.300 0.030 0.000 1.143 153 D CA 1.432 55.278 54.000 -0.256 0.000 0.700 153 D CB -0.701 40.183 40.800 0.140 0.000 1.076 153 D HN 0.510 nan 8.370 nan 0.000 0.430 154 W N -0.038 121.092 121.300 -0.283 0.000 2.616 154 W HA 0.712 5.363 4.660 -0.015 0.000 0.419 154 W C 1.624 178.066 176.519 -0.128 0.000 0.835 154 W CA -0.216 56.990 57.345 -0.230 0.000 2.483 154 W CB -0.777 28.427 29.460 -0.427 0.000 1.289 154 W HN 0.252 nan 8.180 nan 0.000 0.755 155 A N 0.623 123.466 122.820 0.039 0.000 2.070 155 A HA -0.157 4.155 4.320 -0.015 0.000 0.220 155 A C 1.565 179.197 177.584 0.080 0.000 1.159 155 A CA 1.465 53.521 52.037 0.032 0.000 0.656 155 A CB -0.066 18.896 19.000 -0.062 0.000 0.800 155 A HN 0.137 nan 8.150 nan 0.000 0.453 156 N N -0.509 118.222 118.700 0.052 0.000 2.282 156 N HA 0.184 4.915 4.740 -0.015 0.000 0.240 156 N C -0.365 175.125 175.510 -0.034 0.000 1.182 156 N CA -0.344 52.721 53.050 0.025 0.000 0.874 156 N CB 0.285 38.786 38.487 0.022 0.000 1.126 156 N HN 0.392 nan 8.380 nan 0.000 0.516 157 L N 0.526 121.713 121.223 -0.061 0.000 2.525 157 L HA 0.262 4.593 4.340 -0.015 0.000 0.278 157 L C 1.373 178.175 176.870 -0.115 0.000 1.218 157 L CA 1.186 55.910 54.840 -0.194 0.000 0.878 157 L CB 0.086 41.967 42.059 -0.297 0.000 1.127 157 L HN 0.468 nan 8.230 nan 0.000 0.492 158 G N 2.594 111.312 108.800 -0.137 0.000 2.205 158 G HA2 -0.291 3.661 3.960 -0.015 0.000 0.261 158 G HA3 -0.291 3.661 3.960 -0.015 0.000 0.261 158 G C 0.507 175.385 174.900 -0.035 0.000 0.980 158 G CA 0.487 45.544 45.100 -0.073 0.000 0.632 158 G HN 0.637 nan 8.290 nan 0.000 0.533 159 K N 1.483 121.863 120.400 -0.033 0.000 2.185 159 K HA 0.516 4.827 4.320 -0.015 0.000 0.271 159 K C 1.175 177.770 176.600 -0.008 0.000 1.013 159 K CA 0.225 56.506 56.287 -0.011 0.000 0.943 159 K CB 1.123 33.618 32.500 -0.009 0.000 0.998 159 K HN 0.453 nan 8.250 nan 0.000 0.468 160 S N 0.753 116.463 115.700 0.016 0.000 2.596 160 S HA -0.085 4.376 4.470 -0.015 0.000 0.260 160 S C 1.247 175.863 174.600 0.026 0.000 1.336 160 S CA -0.305 57.913 58.200 0.030 0.000 0.993 160 S CB 1.078 64.317 63.200 0.066 0.000 0.923 160 S HN 0.774 nan 8.310 nan 0.000 0.567 161 Q N -0.193 119.623 119.800 0.027 0.000 2.170 161 Q HA -0.228 4.104 4.340 -0.015 0.000 0.203 161 Q C 2.062 178.088 176.000 0.043 0.000 0.976 161 Q CA 1.713 57.521 55.803 0.009 0.000 0.858 161 Q CB -0.358 28.371 28.738 -0.015 0.000 0.907 161 Q HN 0.945 nan 8.270 nan 0.000 0.433 162 H N 0.053 119.105 119.070 -0.031 0.000 2.290 162 H HA -0.163 4.384 4.556 -0.015 0.000 0.298 162 H C 1.583 176.886 175.328 -0.040 0.000 1.087 162 H CA 1.976 58.006 56.048 -0.031 0.000 1.291 162 H CB 0.258 30.010 29.762 -0.016 0.000 1.369 162 H HN 0.417 nan 8.280 nan 0.000 0.492 163 E N 0.227 120.393 120.200 -0.056 0.000 2.072 163 E HA -0.121 4.220 4.350 -0.015 0.000 0.191 163 E C 2.454 178.987 176.600 -0.112 0.000 0.985 163 E CA 0.766 57.090 56.400 -0.127 0.000 0.801 163 E CB -0.081 29.603 29.700 -0.028 0.000 0.750 163 E HN 0.523 nan 8.360 nan 0.000 0.452 164 A N 1.353 124.137 122.820 -0.060 0.000 1.908 164 A HA -0.175 4.136 4.320 -0.015 0.000 0.218 164 A C 2.142 179.682 177.584 -0.074 0.000 1.181 164 A CA 1.041 53.050 52.037 -0.046 0.000 0.627 164 A CB -0.491 18.496 19.000 -0.023 0.000 0.818 164 A HN 0.150 nan 8.150 nan 0.000 0.445 165 L N -0.959 120.209 121.223 -0.092 0.000 2.201 165 L HA -0.137 4.194 4.340 -0.015 0.000 0.212 165 L C 2.948 179.700 176.870 -0.196 0.000 1.105 165 L CA 1.681 56.456 54.840 -0.107 0.000 0.775 165 L CB -1.384 40.632 42.059 -0.072 0.000 0.913 165 L HN 0.495 nan 8.230 nan 0.000 0.440 166 A N -0.413 122.234 122.820 -0.290 0.000 1.897 166 A HA -0.236 4.076 4.320 -0.015 0.000 0.215 166 A C 2.155 179.412 177.584 -0.545 0.000 1.181 166 A CA 1.598 53.338 52.037 -0.495 0.000 0.620 166 A CB -0.555 18.145 19.000 -0.500 0.000 0.821 166 A HN 0.452 nan 8.150 nan 0.000 0.443 167 D N -0.293 119.949 120.400 -0.265 0.000 2.116 167 D HA -0.248 4.383 4.640 -0.015 0.000 0.193 167 D C 1.879 178.118 176.300 -0.101 0.000 0.998 167 D CA 1.779 55.702 54.000 -0.128 0.000 0.836 167 D CB -0.187 40.585 40.800 -0.046 0.000 0.951 167 D HN 0.662 nan 8.370 nan 0.000 0.449 168 E N 0.187 120.335 120.200 -0.086 0.000 2.058 168 E HA -0.212 4.130 4.350 -0.015 0.000 0.194 168 E C 2.444 179.027 176.600 -0.029 0.000 0.997 168 E CA 0.841 57.223 56.400 -0.029 0.000 0.801 168 E CB 0.044 29.716 29.700 -0.048 0.000 0.746 168 E HN 0.218 nan 8.360 nan 0.000 0.450 169 R N -0.750 119.686 120.500 -0.106 0.000 2.081 169 R HA -0.132 4.199 4.340 -0.015 0.000 0.235 169 R C 2.365 178.699 176.300 0.056 0.000 1.131 169 R CA 1.804 57.866 56.100 -0.063 0.000 0.960 169 R CB -0.492 29.727 30.300 -0.134 0.000 0.856 169 R HN 0.508 nan 8.270 nan 0.000 0.436 170 H N -0.320 118.741 119.070 -0.015 0.000 2.326 170 H HA -0.029 4.519 4.556 -0.014 0.000 0.301 170 H C 2.388 177.732 175.328 0.027 0.000 1.081 170 H CA 0.975 57.021 56.048 -0.005 0.000 1.334 170 H CB 0.106 29.844 29.762 -0.039 0.000 1.385 170 H HN 0.110 nan 8.280 nan 0.000 0.504 171 R N 0.541 121.115 120.500 0.124 0.000 2.081 171 R HA -0.104 4.227 4.340 -0.015 0.000 0.235 171 R C 2.445 178.860 176.300 0.191 0.000 1.131 171 R CA 1.031 57.176 56.100 0.075 0.000 0.960 171 R CB -0.272 29.993 30.300 -0.058 0.000 0.856 171 R HN 0.268 nan 8.270 nan 0.000 0.436 172 L N -0.287 121.039 121.223 0.171 0.000 2.012 172 L HA -0.250 4.081 4.340 -0.015 0.000 0.210 172 L C 2.829 179.721 176.870 0.037 0.000 1.073 172 L CA 1.459 56.342 54.840 0.071 0.000 0.748 172 L CB -0.745 41.333 42.059 0.033 0.000 0.891 172 L HN 0.386 nan 8.230 nan 0.000 0.431 173 H N 0.312 119.382 119.070 0.000 0.000 2.421 173 H HA -0.120 4.427 4.556 -0.015 0.000 0.298 173 H C 2.019 177.333 175.328 -0.022 0.000 1.087 173 H CA 1.429 57.467 56.048 -0.018 0.000 1.330 173 H CB 0.369 30.137 29.762 0.011 0.000 1.388 173 H HN 0.335 nan 8.280 nan 0.000 0.526 174 A N 0.567 123.426 122.820 0.065 0.000 2.121 174 A HA 0.084 4.396 4.320 -0.015 0.000 0.218 174 A C 2.518 180.078 177.584 -0.040 0.000 1.154 174 A CA 1.062 53.105 52.037 0.011 0.000 0.679 174 A CB -0.587 18.440 19.000 0.046 0.000 0.795 174 A HN 0.535 nan 8.150 nan 0.000 0.458 175 A N -0.874 121.915 122.820 -0.051 0.000 2.072 175 A HA 0.323 4.634 4.320 -0.015 0.000 0.216 175 A C 0.958 178.452 177.584 -0.150 0.000 1.156 175 A CA 0.084 52.078 52.037 -0.071 0.000 0.701 175 A CB -0.425 18.487 19.000 -0.147 0.000 0.816 175 A HN 0.547 nan 8.150 nan 0.000 0.458 176 L N 0.602 121.676 121.223 -0.249 0.000 2.540 176 L HA 0.093 4.424 4.340 -0.015 0.000 0.276 176 L C 0.496 177.189 176.870 -0.296 0.000 1.212 176 L CA 0.943 55.554 54.840 -0.382 0.000 0.893 176 L CB -0.628 41.105 42.059 -0.544 0.000 1.138 176 L HN 0.571 nan 8.230 nan 0.000 0.491 177 H N 2.083 121.104 119.070 -0.083 0.000 3.047 177 H HA -0.146 4.401 4.556 -0.014 0.000 0.263 177 H C -0.275 175.031 175.328 -0.037 0.000 1.168 177 H CA 0.991 57.006 56.048 -0.055 0.000 1.152 177 H CB -1.201 28.529 29.762 -0.055 0.000 1.278 177 H HN 0.508 nan 8.280 nan 0.000 0.339 178 K N 0.551 120.975 120.400 0.039 0.000 2.295 178 K HA 0.502 4.814 4.320 -0.015 0.000 0.239 178 K C 0.473 177.099 176.600 0.044 0.000 0.991 178 K CA -0.593 55.720 56.287 0.043 0.000 0.845 178 K CB 1.481 34.001 32.500 0.032 0.000 1.197 178 K HN -0.065 nan 8.250 nan 0.000 0.441 179 T N 1.369 115.962 114.554 0.064 0.000 2.780 179 T HA 0.364 4.706 4.350 -0.015 0.000 0.294 179 T C 0.052 174.825 174.700 0.122 0.000 0.949 179 T CA -0.577 61.571 62.100 0.080 0.000 1.074 179 T CB 0.390 69.305 68.868 0.079 0.000 0.910 179 T HN 0.395 nan 8.240 nan 0.000 0.501 180 V N 1.730 121.723 119.914 0.132 0.000 3.040 180 V HA 0.725 4.837 4.120 -0.015 0.000 0.312 180 V C -1.536 174.726 176.094 0.280 0.000 1.115 180 V CA -1.312 61.121 62.300 0.222 0.000 0.998 180 V CB 1.901 33.797 31.823 0.122 0.000 1.042 180 V HN 0.704 nan 8.190 nan 0.000 0.433 181 Y N 3.721 124.165 120.300 0.240 0.000 2.334 181 Y HA 0.781 5.323 4.550 -0.014 0.000 0.336 181 Y C -0.680 175.367 175.900 0.246 0.000 0.960 181 Y CA -1.783 56.437 58.100 0.199 0.000 1.164 181 Y CB 1.183 39.754 38.460 0.185 0.000 1.155 181 Y HN 0.715 nan 8.280 nan 0.000 0.478 182 I N 6.281 126.725 120.570 -0.211 0.000 2.378 182 I HA 0.772 4.933 4.170 -0.015 0.000 0.291 182 I C -0.516 175.353 176.117 -0.413 0.000 0.992 182 I CA -0.741 60.421 61.300 -0.230 0.000 1.154 182 I CB 1.349 39.301 38.000 -0.080 0.000 1.315 182 I HN 0.776 nan 8.210 nan 0.000 0.448 183 A N 8.352 130.924 122.820 -0.413 0.000 2.572 183 A HA 0.875 5.186 4.320 -0.015 0.000 0.295 183 A C -2.929 174.552 177.584 -0.171 0.000 1.072 183 A CA -1.336 50.519 52.037 -0.305 0.000 0.691 183 A CB 2.046 20.787 19.000 -0.432 0.000 1.291 183 A HN 0.394 nan 8.150 nan 0.000 0.404 184 P HA 0.513 nan 4.420 nan 0.000 0.279 184 P C -0.810 176.437 177.300 -0.089 0.000 1.252 184 P CA -0.336 62.711 63.100 -0.089 0.000 0.811 184 P CB 0.871 32.544 31.700 -0.045 0.000 1.035 185 L N 0.775 121.922 121.223 -0.126 0.000 2.334 185 L HA 0.542 4.873 4.340 -0.015 0.000 0.277 185 L C 1.407 178.257 176.870 -0.033 0.000 1.075 185 L CA -0.034 54.742 54.840 -0.107 0.000 0.804 185 L CB 1.006 42.931 42.059 -0.223 0.000 1.174 185 L HN 0.577 nan 8.230 nan 0.000 0.438 186 G N 1.680 110.489 108.800 0.016 0.000 3.407 186 G HA2 0.250 4.201 3.960 -0.015 0.000 0.187 186 G HA3 0.250 4.201 3.960 -0.015 0.000 0.187 186 G C -0.672 174.271 174.900 0.073 0.000 1.262 186 G CA -0.453 44.672 45.100 0.041 0.000 0.808 186 G HN 0.585 nan 8.290 nan 0.000 0.687 187 K N 0.110 120.580 120.400 0.117 0.000 2.447 187 K HA 0.233 4.544 4.320 -0.015 0.000 0.281 187 K C -0.296 176.495 176.600 0.318 0.000 1.031 187 K CA 0.447 56.870 56.287 0.226 0.000 1.019 187 K CB -0.043 32.615 32.500 0.264 0.000 0.918 187 K HN 0.660 nan 8.250 nan 0.000 0.476 188 H N 1.659 120.757 119.070 0.046 0.000 2.899 188 H HA -0.134 4.414 4.556 -0.012 0.000 0.282 188 H C -0.604 174.772 175.328 0.080 0.000 1.198 188 H CA 1.089 57.172 56.048 0.058 0.000 1.140 188 H CB -1.339 28.450 29.762 0.045 0.000 1.317 188 H HN 0.822 nan 8.280 nan 0.000 0.375 189 K N -2.058 118.421 120.400 0.132 0.000 3.129 189 K HA -0.151 4.160 4.320 -0.015 0.000 0.273 189 K C -0.324 176.376 176.600 0.167 0.000 1.123 189 K CA 0.935 57.291 56.287 0.116 0.000 0.800 189 K CB -1.600 31.017 32.500 0.195 0.000 1.238 189 K HN 0.550 nan 8.250 nan 0.000 0.492 190 L N 0.131 121.444 121.223 0.151 0.000 2.333 190 L HA 0.438 4.770 4.340 -0.015 0.000 0.269 190 L C -2.052 174.900 176.870 0.137 0.000 1.010 190 L CA -2.442 52.509 54.840 0.184 0.000 0.818 190 L CB 1.677 43.820 42.059 0.141 0.000 1.306 190 L HN -0.230 nan 8.230 nan 0.000 0.430 191 P HA -0.029 nan 4.420 nan 0.000 0.264 191 P C -1.127 176.267 177.300 0.157 0.000 1.179 191 P CA 0.335 63.535 63.100 0.167 0.000 0.763 191 P CB 0.385 32.279 31.700 0.325 0.000 0.806 192 E N 1.931 122.210 120.200 0.131 0.000 2.361 192 E HA 0.433 4.774 4.350 -0.015 0.000 0.270 192 E C 0.282 176.956 176.600 0.123 0.000 0.911 192 E CA -0.290 56.179 56.400 0.115 0.000 0.818 192 E CB 0.623 30.367 29.700 0.074 0.000 1.332 192 E HN 0.651 nan 8.360 nan 0.000 0.402 193 G N 2.851 111.745 108.800 0.157 0.000 2.547 193 G HA2 0.007 3.958 3.960 -0.015 0.000 0.271 193 G HA3 0.007 3.958 3.960 -0.015 0.000 0.271 193 G C 0.626 175.661 174.900 0.226 0.000 1.209 193 G CA -0.165 45.027 45.100 0.154 0.000 0.959 193 G HN 1.615 nan 8.290 nan 0.000 0.563 194 G N -1.083 107.802 108.800 0.142 0.000 2.451 194 G HA2 0.542 4.493 3.960 -0.015 0.000 0.208 194 G HA3 0.542 4.493 3.960 -0.015 0.000 0.208 194 G C -0.310 174.683 174.900 0.155 0.000 1.248 194 G CA 1.024 46.190 45.100 0.109 0.000 0.989 194 G HN 2.621 nan 8.290 nan 0.000 0.559 195 E N -2.302 117.995 120.200 0.161 0.000 2.412 195 E HA 0.665 5.006 4.350 -0.015 0.000 0.279 195 E C -1.491 175.246 176.600 0.228 0.000 0.984 195 E CA -1.158 55.340 56.400 0.164 0.000 0.788 195 E CB 2.173 31.922 29.700 0.082 0.000 1.277 195 E HN 0.910 nan 8.360 nan 0.000 0.455 196 V N 1.421 121.446 119.914 0.186 0.000 2.495 196 V HA 0.666 4.777 4.120 -0.015 0.000 0.298 196 V C -0.286 175.871 176.094 0.105 0.000 1.031 196 V CA -0.568 61.842 62.300 0.183 0.000 0.871 196 V CB 1.231 33.148 31.823 0.156 0.000 0.988 196 V HN 0.781 nan 8.190 nan 0.000 0.432 197 R N 3.238 123.791 120.500 0.089 0.000 2.710 197 R HA 0.677 5.009 4.340 -0.015 0.000 0.270 197 R C -1.106 175.218 176.300 0.040 0.000 1.021 197 R CA -1.127 55.003 56.100 0.050 0.000 0.889 197 R CB 2.204 32.519 30.300 0.025 0.000 1.243 197 R HN 0.519 nan 8.270 nan 0.000 0.464 198 R N 1.794 122.313 120.500 0.031 0.000 2.204 198 R HA 0.271 4.602 4.340 -0.015 0.000 0.341 198 R C -0.672 175.637 176.300 0.015 0.000 1.035 198 R CA -0.513 55.605 56.100 0.031 0.000 0.887 198 R CB 1.243 31.567 30.300 0.040 0.000 1.114 198 R HN 0.470 nan 8.270 nan 0.000 0.473 199 V N 5.386 125.289 119.914 -0.017 0.000 2.529 199 V HA -0.036 4.075 4.120 -0.015 0.000 0.292 199 V C 0.787 176.848 176.094 -0.053 0.000 1.028 199 V CA 0.270 62.531 62.300 -0.064 0.000 1.074 199 V CB 1.397 33.139 31.823 -0.136 0.000 0.958 199 V HN 0.824 nan 8.190 nan 0.000 0.481 200 Q N 2.907 122.682 119.800 -0.042 0.000 2.317 200 Q HA 0.259 4.590 4.340 -0.015 0.000 0.220 200 Q C 0.487 176.438 176.000 -0.082 0.000 0.873 200 Q CA 0.355 56.151 55.803 -0.011 0.000 0.936 200 Q CB 0.831 29.589 28.738 0.034 0.000 1.105 200 Q HN 0.755 nan 8.270 nan 0.000 0.520 201 K N 0.156 120.493 120.400 -0.105 0.000 2.525 201 K HA 0.492 4.804 4.320 -0.015 0.000 0.254 201 K C -1.605 174.924 176.600 -0.117 0.000 0.934 201 K CA -0.373 55.852 56.287 -0.103 0.000 0.802 201 K CB 2.187 34.651 32.500 -0.060 0.000 1.295 201 K HN -0.228 nan 8.250 nan 0.000 0.433 202 V N 3.840 123.683 119.914 -0.118 0.000 2.588 202 V HA 0.443 4.554 4.120 -0.015 0.000 0.304 202 V C -0.988 175.075 176.094 -0.051 0.000 1.042 202 V CA -0.687 61.551 62.300 -0.103 0.000 0.877 202 V CB 1.828 33.570 31.823 -0.135 0.000 0.996 202 V HN 0.822 nan 8.190 nan 0.000 0.425 203 Q N 1.471 121.268 119.800 -0.005 0.000 2.389 203 Q HA 0.604 4.936 4.340 -0.015 0.000 0.277 203 Q C -0.466 175.583 176.000 0.083 0.000 1.082 203 Q CA -0.812 54.998 55.803 0.012 0.000 0.810 203 Q CB 2.824 31.548 28.738 -0.023 0.000 1.374 203 Q HN 0.891 nan 8.270 nan 0.000 0.422 204 T N -2.729 111.833 114.554 0.014 0.000 2.874 204 T HA 0.181 4.522 4.350 -0.015 0.000 0.281 204 T C 0.866 175.590 174.700 0.040 0.000 0.994 204 T CA -0.634 61.464 62.100 -0.002 0.000 1.015 204 T CB 1.363 70.165 68.868 -0.111 0.000 1.028 204 T HN 0.799 nan 8.240 nan 0.000 0.523 205 E N -0.065 120.181 120.200 0.076 0.000 2.204 205 E HA -0.220 4.121 4.350 -0.015 0.000 0.195 205 E C 2.094 178.544 176.600 -0.250 0.000 0.990 205 E CA 0.939 57.460 56.400 0.201 0.000 0.821 205 E CB -0.051 29.925 29.700 0.459 0.000 0.750 205 E HN 0.805 nan 8.360 nan 0.000 0.477 206 Q N 0.441 119.812 119.800 -0.715 0.000 2.050 206 Q HA -0.235 4.096 4.340 -0.015 0.000 0.202 206 Q C 1.783 177.578 176.000 -0.343 0.000 0.980 206 Q CA 1.923 57.174 55.803 -0.919 0.000 0.840 206 Q CB 0.081 28.354 28.738 -0.776 0.000 0.898 206 Q HN 0.351 nan 8.270 nan 0.000 0.424 207 E N -0.660 119.400 120.200 -0.233 0.000 2.077 207 E HA -0.161 4.180 4.350 -0.015 0.000 0.193 207 E C 2.050 178.553 176.600 -0.162 0.000 0.989 207 E CA 1.424 57.731 56.400 -0.154 0.000 0.800 207 E CB 0.075 29.701 29.700 -0.123 0.000 0.746 207 E HN 0.186 nan 8.360 nan 0.000 0.452 208 V N 1.307 121.096 119.914 -0.209 0.000 2.407 208 V HA -0.270 3.841 4.120 -0.015 0.000 0.248 208 V C 2.251 178.257 176.094 -0.146 0.000 1.055 208 V CA 1.775 63.919 62.300 -0.261 0.000 1.049 208 V CB -0.665 30.837 31.823 -0.535 0.000 0.662 208 V HN 0.327 nan 8.190 nan 0.000 0.455 209 A N -0.130 122.653 122.820 -0.063 0.000 1.873 209 A HA -0.238 4.073 4.320 -0.015 0.000 0.215 209 A C 2.165 179.732 177.584 -0.028 0.000 1.186 209 A CA 1.863 53.910 52.037 0.017 0.000 0.616 209 A CB -0.494 18.627 19.000 0.200 0.000 0.823 209 A HN 0.600 nan 8.150 nan 0.000 0.442 210 E N -0.167 120.007 120.200 -0.043 0.000 2.085 210 E HA -0.138 4.204 4.350 -0.015 0.000 0.194 210 E C 2.194 178.753 176.600 -0.067 0.000 0.994 210 E CA 1.065 57.438 56.400 -0.045 0.000 0.801 210 E CB -0.326 29.347 29.700 -0.045 0.000 0.743 210 E HN 0.609 nan 8.360 nan 0.000 0.453 211 A N 0.965 123.732 122.820 -0.088 0.000 2.070 211 A HA -0.043 4.269 4.320 -0.015 0.000 0.220 211 A C 2.137 179.659 177.584 -0.103 0.000 1.159 211 A CA 1.463 53.442 52.037 -0.096 0.000 0.656 211 A CB -0.294 18.637 19.000 -0.115 0.000 0.800 211 A HN 0.263 nan 8.150 nan 0.000 0.453 212 A N -1.935 120.818 122.820 -0.112 0.000 2.345 212 A HA 0.457 4.768 4.320 -0.015 0.000 0.225 212 A C 1.572 179.088 177.584 -0.113 0.000 1.243 212 A CA 0.957 52.917 52.037 -0.129 0.000 0.875 212 A CB -0.754 18.144 19.000 -0.170 0.000 0.929 212 A HN 1.808 nan 8.150 nan 0.000 0.502 213 G N -0.911 107.836 108.800 -0.089 0.000 2.147 213 G HA2 -0.241 3.711 3.960 -0.015 0.000 0.244 213 G HA3 -0.241 3.711 3.960 -0.015 0.000 0.244 213 G C -0.018 174.834 174.900 -0.080 0.000 1.005 213 G CA 0.584 45.635 45.100 -0.082 0.000 0.713 213 G HN 0.434 nan 8.290 nan 0.000 0.515 214 M N -0.322 119.241 119.600 -0.061 0.000 2.528 214 M HA 0.542 5.013 4.480 -0.015 0.000 0.321 214 M C 0.821 177.107 176.300 -0.023 0.000 1.153 214 M CA -0.835 54.440 55.300 -0.042 0.000 0.951 214 M CB 1.753 34.357 32.600 0.006 0.000 1.705 214 M HN 0.129 nan 8.290 nan 0.000 0.451 215 R N 0.562 120.987 120.500 -0.125 0.000 2.637 215 R HA 0.356 4.687 4.340 -0.015 0.000 0.269 215 R C -1.293 175.108 176.300 0.167 0.000 1.089 215 R CA -0.276 55.759 56.100 -0.109 0.000 1.177 215 R CB 0.684 30.650 30.300 -0.555 0.000 1.091 215 R HN 0.565 nan 8.270 nan 0.000 0.540 216 Y N 1.000 121.384 120.300 0.140 0.000 2.425 216 Y HA 0.436 4.977 4.550 -0.015 0.000 0.344 216 Y C -1.619 174.468 175.900 0.311 0.000 0.969 216 Y CA -1.272 56.957 58.100 0.215 0.000 1.052 216 Y CB 1.260 39.801 38.460 0.135 0.000 1.215 216 Y HN 0.480 nan 8.280 nan 0.000 0.451 217 F N 6.541 126.170 119.950 -0.534 0.000 2.585 217 F HA 0.559 5.076 4.527 -0.016 0.000 0.319 217 F C -1.449 173.886 175.800 -0.775 0.000 1.165 217 F CA -0.773 56.880 58.000 -0.579 0.000 0.949 217 F CB 1.052 39.610 39.000 -0.735 0.000 1.218 217 F HN 0.538 nan 8.300 nan 0.000 0.453 218 R N 6.088 125.843 120.500 -1.242 0.000 2.346 218 R HA 0.727 5.058 4.340 -0.015 0.000 0.311 218 R C -1.735 174.075 176.300 -0.816 0.000 0.983 218 R CA -0.342 55.256 56.100 -0.836 0.000 0.880 218 R CB 0.773 30.825 30.300 -0.413 0.000 1.100 218 R HN 0.691 nan 8.270 nan 0.000 0.453 219 I N 3.895 124.142 120.570 -0.538 0.000 2.448 219 I HA 0.355 4.516 4.170 -0.015 0.000 0.281 219 I C -0.259 175.692 176.117 -0.277 0.000 1.027 219 I CA -0.961 60.096 61.300 -0.405 0.000 1.111 219 I CB 2.130 39.850 38.000 -0.465 0.000 1.236 219 I HN 0.782 nan 8.210 nan 0.000 0.452 220 A N 5.814 128.524 122.820 -0.184 0.000 2.981 220 A HA 0.618 4.930 4.320 -0.015 0.000 0.280 220 A C 0.604 178.119 177.584 -0.115 0.000 1.743 220 A CA -0.185 51.781 52.037 -0.119 0.000 1.430 220 A CB -0.471 18.483 19.000 -0.077 0.000 1.085 220 A HN 0.727 nan 8.150 nan 0.000 0.597 221 A N 2.219 124.955 122.820 -0.139 0.000 2.309 221 A HA 0.613 4.924 4.320 -0.015 0.000 0.298 221 A C 0.637 178.145 177.584 -0.127 0.000 1.165 221 A CA -0.288 51.674 52.037 -0.126 0.000 0.821 221 A CB 0.154 19.091 19.000 -0.105 0.000 1.102 221 A HN 0.553 nan 8.150 nan 0.000 0.500 222 T N 2.259 116.724 114.554 -0.149 0.000 2.870 222 T HA 0.138 4.480 4.350 -0.015 0.000 0.300 222 T C 0.206 174.847 174.700 -0.098 0.000 0.989 222 T CA 0.101 62.102 62.100 -0.166 0.000 1.139 222 T CB 0.322 68.993 68.868 -0.328 0.000 0.920 222 T HN 0.716 nan 8.240 nan 0.000 0.537 223 D N 0.957 121.342 120.400 -0.025 0.000 2.472 223 D HA -0.039 4.592 4.640 -0.015 0.000 0.237 223 D C 0.936 177.243 176.300 0.013 0.000 1.141 223 D CA 0.689 54.618 54.000 -0.119 0.000 0.875 223 D CB 0.211 40.891 40.800 -0.200 0.000 1.192 223 D HN 0.879 nan 8.370 nan 0.000 0.450 224 H N -1.584 117.545 119.070 0.099 0.000 3.898 224 H HA -0.233 4.313 4.556 -0.017 0.000 0.171 224 H C 0.315 175.639 175.328 -0.007 0.000 0.920 224 H CA 1.150 57.226 56.048 0.048 0.000 1.238 224 H CB -1.529 28.358 29.762 0.207 0.000 0.997 224 H HN 0.257 nan 8.280 nan 0.000 0.380 225 V N -4.253 115.704 119.914 0.072 0.000 3.126 225 V HA 0.366 4.477 4.120 -0.015 0.000 0.314 225 V C 0.105 176.246 176.094 0.078 0.000 1.138 225 V CA -0.995 61.348 62.300 0.071 0.000 1.034 225 V CB 2.013 33.803 31.823 -0.056 0.000 1.075 225 V HN 0.349 nan 8.190 nan 0.000 0.442 226 W N 2.546 123.851 121.300 0.008 0.000 2.308 226 W HA 0.354 5.003 4.660 -0.019 0.000 0.324 226 W C -2.492 173.981 176.519 -0.078 0.000 1.387 226 W CA -1.306 56.005 57.345 -0.057 0.000 1.250 226 W CB 0.793 30.237 29.460 -0.026 0.000 1.257 226 W HN 0.512 nan 8.180 nan 0.000 0.554 227 P HA -0.079 nan 4.420 nan 0.000 0.266 227 P C 0.025 177.039 177.300 -0.477 0.000 1.193 227 P CA 0.753 63.418 63.100 -0.725 0.000 0.770 227 P CB 0.533 31.682 31.700 -0.918 0.000 0.836 228 T N 0.625 115.089 114.554 -0.150 0.000 2.828 228 T HA 0.191 4.532 4.350 -0.015 0.000 0.290 228 T C -1.848 172.955 174.700 0.171 0.000 1.019 228 T CA -1.533 60.590 62.100 0.039 0.000 1.031 228 T CB 0.139 69.022 68.868 0.025 0.000 1.001 228 T HN 0.163 nan 8.240 nan 0.000 0.531 229 P HA -0.063 nan 4.420 nan 0.000 0.218 229 P C 1.232 178.707 177.300 0.291 0.000 1.148 229 P CA 0.992 64.312 63.100 0.366 0.000 0.822 229 P CB 0.048 31.834 31.700 0.143 0.000 0.784 230 E N -0.875 119.425 120.200 0.166 0.000 2.051 230 E HA -0.165 4.177 4.350 -0.015 0.000 0.192 230 E C 1.874 178.556 176.600 0.136 0.000 0.991 230 E CA 1.106 57.584 56.400 0.131 0.000 0.799 230 E CB -0.900 28.846 29.700 0.076 0.000 0.748 230 E HN 0.223 nan 8.360 nan 0.000 0.449 231 N N 0.472 119.234 118.700 0.103 0.000 2.043 231 N HA -0.139 4.593 4.740 -0.015 0.000 0.193 231 N C 1.906 177.538 175.510 0.204 0.000 1.037 231 N CA 1.151 54.264 53.050 0.105 0.000 0.851 231 N CB -0.297 38.224 38.487 0.057 0.000 1.027 231 N HN 0.199 nan 8.380 nan 0.000 0.422 232 I N 1.015 121.677 120.570 0.152 0.000 2.315 232 I HA -0.216 3.945 4.170 -0.015 0.000 0.248 232 I C 1.500 177.764 176.117 0.246 0.000 1.117 232 I CA 1.016 62.382 61.300 0.111 0.000 1.404 232 I CB -0.277 37.554 38.000 -0.281 0.000 1.071 232 I HN -0.006 nan 8.210 nan 0.000 0.419 233 D N 0.717 121.292 120.400 0.292 0.000 2.123 233 D HA -0.213 4.418 4.640 -0.015 0.000 0.196 233 D C 2.208 178.647 176.300 0.232 0.000 0.992 233 D CA 1.168 55.325 54.000 0.263 0.000 0.833 233 D CB -0.265 40.678 40.800 0.237 0.000 0.954 233 D HN 0.242 nan 8.370 nan 0.000 0.455 234 R N -0.515 120.132 120.500 0.245 0.000 2.096 234 R HA -0.150 4.181 4.340 -0.015 0.000 0.235 234 R C 2.260 178.787 176.300 0.378 0.000 1.127 234 R CA 0.866 57.133 56.100 0.279 0.000 0.968 234 R CB -0.450 29.987 30.300 0.229 0.000 0.861 234 R HN 0.147 nan 8.270 nan 0.000 0.440 235 F N 1.280 121.388 119.950 0.263 0.000 2.146 235 F HA -0.097 4.422 4.527 -0.012 0.000 0.298 235 F C 1.705 177.679 175.800 0.289 0.000 1.096 235 F CA 1.345 59.536 58.000 0.318 0.000 1.275 235 F CB -0.306 38.906 39.000 0.353 0.000 1.008 235 F HN -0.023 nan 8.300 nan 0.000 0.480 236 L N -0.109 121.111 121.223 -0.006 0.000 2.046 236 L HA -0.175 4.156 4.340 -0.015 0.000 0.208 236 L C 2.801 179.630 176.870 -0.068 0.000 1.077 236 L CA 1.174 55.931 54.840 -0.139 0.000 0.747 236 L CB -1.286 40.780 42.059 0.012 0.000 0.896 236 L HN 0.241 nan 8.230 nan 0.000 0.432 237 A N -0.010 122.833 122.820 0.039 0.000 1.902 237 A HA -0.270 4.041 4.320 -0.015 0.000 0.217 237 A C 2.212 179.783 177.584 -0.022 0.000 1.181 237 A CA 1.522 53.584 52.037 0.042 0.000 0.623 237 A CB -0.852 18.212 19.000 0.106 0.000 0.818 237 A HN 0.446 nan 8.150 nan 0.000 0.443 238 F N -1.029 118.779 119.950 -0.237 0.000 2.095 238 F HA -0.246 4.271 4.527 -0.016 0.000 0.298 238 F C 2.179 177.699 175.800 -0.468 0.000 1.104 238 F CA 2.175 59.881 58.000 -0.490 0.000 1.232 238 F CB -0.401 38.075 39.000 -0.873 0.000 0.987 238 F HN 0.349 nan 8.300 nan 0.000 0.475 239 Y N 1.448 121.313 120.300 -0.725 0.000 2.165 239 Y HA -0.249 4.292 4.550 -0.014 0.000 0.286 239 Y C 2.782 178.364 175.900 -0.530 0.000 1.155 239 Y CA 2.141 59.765 58.100 -0.792 0.000 1.164 239 Y CB -0.633 37.359 38.460 -0.779 0.000 0.978 239 Y HN 0.058 nan 8.280 nan 0.000 0.513 240 R N -0.305 120.019 120.500 -0.293 0.000 2.127 240 R HA -0.136 4.196 4.340 -0.015 0.000 0.238 240 R C 1.420 177.546 176.300 -0.290 0.000 1.134 240 R CA 1.840 57.805 56.100 -0.226 0.000 0.975 240 R CB -0.429 29.826 30.300 -0.075 0.000 0.865 240 R HN 0.528 nan 8.270 nan 0.000 0.447 241 T N -2.126 112.228 114.554 -0.333 0.000 3.145 241 T HA 0.289 4.630 4.350 -0.015 0.000 0.255 241 T C 0.721 175.216 174.700 -0.342 0.000 1.039 241 T CA -0.376 61.565 62.100 -0.266 0.000 0.928 241 T CB 0.029 68.796 68.868 -0.168 0.000 1.029 241 T HN -0.020 nan 8.240 nan 0.000 0.554 242 L N 2.136 123.037 121.223 -0.537 0.000 2.439 242 L HA 0.376 4.707 4.340 -0.015 0.000 0.269 242 L C -1.941 174.741 176.870 -0.314 0.000 1.179 242 L CA -2.121 52.403 54.840 -0.528 0.000 0.828 242 L CB 0.190 41.780 42.059 -0.782 0.000 1.106 242 L HN 0.042 nan 8.230 nan 0.000 0.467 243 P HA -0.007 nan 4.420 nan 0.000 0.272 243 P C 0.136 177.378 177.300 -0.096 0.000 1.223 243 P CA -0.293 62.753 63.100 -0.090 0.000 0.784 243 P CB 0.536 32.230 31.700 -0.010 0.000 0.923 244 Q N 1.753 121.514 119.800 -0.065 0.000 2.152 244 Q HA -0.231 4.100 4.340 -0.015 0.000 0.206 244 Q C 0.499 176.519 176.000 0.032 0.000 0.985 244 Q CA 1.936 57.716 55.803 -0.039 0.000 0.863 244 Q CB -0.120 28.610 28.738 -0.013 0.000 0.904 244 Q HN 0.504 nan 8.270 nan 0.000 0.422 245 D N -0.572 119.858 120.400 0.051 0.000 2.358 245 D HA 0.173 4.804 4.640 -0.015 0.000 0.224 245 D C -0.241 176.125 176.300 0.110 0.000 1.123 245 D CA 0.164 54.221 54.000 0.094 0.000 0.833 245 D CB -0.131 40.702 40.800 0.055 0.000 0.946 245 D HN 0.289 nan 8.370 nan 0.000 0.505 246 A N 0.560 123.440 122.820 0.099 0.000 2.462 246 A HA 0.281 4.592 4.320 -0.015 0.000 0.243 246 A C -0.432 177.291 177.584 0.232 0.000 1.076 246 A CA -0.488 51.654 52.037 0.176 0.000 0.773 246 A CB 0.233 19.267 19.000 0.056 0.000 1.010 246 A HN 0.457 nan 8.150 nan 0.000 0.493 247 W N 4.399 125.797 121.300 0.163 0.000 2.417 247 W HA 0.544 5.194 4.660 -0.018 0.000 0.315 247 W C -1.911 174.731 176.519 0.205 0.000 1.045 247 W CA -0.961 56.483 57.345 0.166 0.000 1.221 247 W CB 1.173 30.696 29.460 0.105 0.000 1.309 247 W HN 0.534 nan 8.180 nan 0.000 0.453 248 L N 6.378 127.619 121.223 0.029 0.000 2.280 248 L HA 0.161 4.492 4.340 -0.015 0.000 0.287 248 L C -0.397 176.506 176.870 0.055 0.000 1.023 248 L CA -0.820 54.017 54.840 -0.005 0.000 0.819 248 L CB 1.107 42.951 42.059 -0.359 0.000 1.212 248 L HN 0.384 nan 8.230 nan 0.000 0.420 249 H N 3.687 122.867 119.070 0.182 0.000 2.685 249 H HA 0.425 4.972 4.556 -0.015 0.000 0.286 249 H C -0.941 174.488 175.328 0.169 0.000 1.102 249 H CA -0.406 55.822 56.048 0.299 0.000 1.254 249 H CB 0.330 30.328 29.762 0.394 0.000 1.397 249 H HN 0.247 nan 8.280 nan 0.000 0.473 250 F N 3.936 123.792 119.950 -0.156 0.000 2.371 250 F HA 0.327 4.846 4.527 -0.014 0.000 0.329 250 F C 0.505 176.255 175.800 -0.084 0.000 1.107 250 F CA -0.088 57.846 58.000 -0.110 0.000 1.137 250 F CB 0.892 39.825 39.000 -0.112 0.000 1.214 250 F HN 0.761 nan 8.300 nan 0.000 0.536 251 H N -0.529 118.641 119.070 0.166 0.000 3.037 251 H HA 0.637 5.183 4.556 -0.016 0.000 0.336 251 H C -1.083 174.271 175.328 0.043 0.000 1.323 251 H CA -1.609 54.526 56.048 0.144 0.000 1.159 251 H CB 0.868 30.819 29.762 0.316 0.000 1.882 251 H HN 0.805 nan 8.280 nan 0.000 0.535 252 C N 1.207 120.541 119.300 0.055 0.000 3.955 252 C HA 0.622 5.073 4.460 -0.015 0.000 0.320 252 C C 1.485 176.505 174.990 0.050 0.000 4.237 252 C CA 0.203 59.183 59.018 -0.063 0.000 1.624 252 C CB 1.040 28.730 27.740 -0.084 0.000 4.845 252 C HN 1.041 nan 8.230 nan 0.000 0.538 253 E N 1.253 121.433 120.200 -0.033 0.000 2.030 253 E HA 0.167 4.509 4.350 -0.015 0.000 0.189 253 E C 1.941 178.547 176.600 0.010 0.000 0.974 253 E CA 1.992 58.372 56.400 -0.035 0.000 0.807 253 E CB -0.537 29.134 29.700 -0.049 0.000 0.771 253 E HN 0.772 nan 8.360 nan 0.000 0.451 254 A N -0.710 122.124 122.820 0.024 0.000 2.095 254 A HA 0.392 4.703 4.320 -0.015 0.000 0.212 254 A C 1.732 179.372 177.584 0.094 0.000 1.162 254 A CA 0.845 52.916 52.037 0.057 0.000 0.753 254 A CB -0.414 18.621 19.000 0.057 0.000 0.840 254 A HN 0.613 nan 8.150 nan 0.000 0.468 255 G N -1.638 107.220 108.800 0.097 0.000 2.137 255 G HA2 -0.205 3.746 3.960 -0.015 0.000 0.237 255 G HA3 -0.205 3.746 3.960 -0.015 0.000 0.237 255 G C 0.599 175.569 174.900 0.117 0.000 1.002 255 G CA 0.532 45.712 45.100 0.134 0.000 0.702 255 G HN 0.713 nan 8.290 nan 0.000 0.515 256 V N -0.316 119.649 119.914 0.086 0.000 3.240 256 V HA 0.437 4.549 4.120 -0.015 0.000 0.218 256 V C 2.852 178.971 176.094 0.041 0.000 1.190 256 V CA 1.991 64.351 62.300 0.099 0.000 1.280 256 V CB -1.004 30.890 31.823 0.119 0.000 1.244 256 V HN 0.520 nan 8.190 nan 0.000 0.512 257 G N 0.232 108.998 108.800 -0.057 0.000 2.524 257 G HA2 -0.215 3.737 3.960 -0.015 0.000 0.215 257 G HA3 -0.215 3.737 3.960 -0.015 0.000 0.215 257 G C 1.660 176.573 174.900 0.021 0.000 1.239 257 G CA 1.026 46.064 45.100 -0.104 0.000 0.798 257 G HN 0.364 nan 8.290 nan 0.000 0.557 258 R N -0.432 120.046 120.500 -0.036 0.000 2.075 258 R HA -0.010 4.321 4.340 -0.015 0.000 0.232 258 R C 2.954 179.239 176.300 -0.026 0.000 1.126 258 R CA 1.621 57.691 56.100 -0.051 0.000 0.963 258 R CB -0.699 29.557 30.300 -0.073 0.000 0.858 258 R HN 0.305 nan 8.270 nan 0.000 0.435 259 T N 0.224 114.771 114.554 -0.013 0.000 2.652 259 T HA -0.158 4.183 4.350 -0.015 0.000 0.267 259 T C 1.812 176.466 174.700 -0.076 0.000 1.039 259 T CA 2.049 64.137 62.100 -0.019 0.000 1.153 259 T CB -0.332 68.572 68.868 0.060 0.000 0.863 259 T HN 0.341 nan 8.240 nan 0.000 0.428 260 T N 1.889 116.464 114.554 0.036 0.000 2.821 260 T HA 0.036 4.378 4.350 -0.015 0.000 0.267 260 T C 2.391 177.055 174.700 -0.059 0.000 1.046 260 T CA 0.995 63.146 62.100 0.084 0.000 1.139 260 T CB -0.562 68.494 68.868 0.313 0.000 0.871 260 T HN 0.426 nan 8.240 nan 0.000 0.454 261 A N 1.212 123.935 122.820 -0.162 0.000 1.873 261 A HA -0.086 4.226 4.320 -0.015 0.000 0.218 261 A C 1.966 179.049 177.584 -0.836 0.000 1.193 261 A CA 1.579 53.229 52.037 -0.645 0.000 0.629 261 A CB -1.086 17.431 19.000 -0.805 0.000 0.826 261 A HN 0.479 nan 8.150 nan 0.000 0.447 262 F N -0.752 118.709 119.950 -0.816 0.000 2.259 262 F HA -0.042 4.475 4.527 -0.016 0.000 0.298 262 F C 2.536 177.640 175.800 -1.159 0.000 1.088 262 F CA 1.363 58.658 58.000 -1.175 0.000 1.358 262 F CB -0.350 37.755 39.000 -1.492 0.000 1.040 262 F HN 0.106 nan 8.300 nan 0.000 0.505 263 M N -0.877 118.257 119.600 -0.777 0.000 2.117 263 M HA -0.196 4.275 4.480 -0.015 0.000 0.262 263 M C 2.198 178.346 176.300 -0.253 0.000 1.065 263 M CA 1.210 56.236 55.300 -0.456 0.000 1.114 263 M CB -0.549 31.931 32.600 -0.200 0.000 1.361 263 M HN -0.028 nan 8.290 nan 0.000 0.408 264 V N 0.555 120.316 119.914 -0.254 0.000 2.295 264 V HA -0.297 3.814 4.120 -0.015 0.000 0.246 264 V C 2.356 178.347 176.094 -0.172 0.000 1.049 264 V CA 1.845 64.049 62.300 -0.160 0.000 1.024 264 V CB -0.482 31.249 31.823 -0.153 0.000 0.648 264 V HN 0.497 nan 8.190 nan 0.000 0.447 265 M N -0.561 118.813 119.600 -0.376 0.000 2.108 265 M HA -0.204 4.267 4.480 -0.015 0.000 0.261 265 M C 2.229 178.481 176.300 -0.080 0.000 1.066 265 M CA 2.342 57.427 55.300 -0.359 0.000 1.107 265 M CB -0.852 31.195 32.600 -0.921 0.000 1.356 265 M HN 0.375 nan 8.290 nan 0.000 0.406 266 T N -0.270 114.234 114.554 -0.083 0.000 2.788 266 T HA -0.164 4.177 4.350 -0.015 0.000 0.268 266 T C 1.456 176.169 174.700 0.022 0.000 1.044 266 T CA 1.511 63.639 62.100 0.047 0.000 1.139 266 T CB -0.386 68.636 68.868 0.256 0.000 0.867 266 T HN 0.357 nan 8.240 nan 0.000 0.454 267 D N 1.026 121.435 120.400 0.014 0.000 2.097 267 D HA -0.046 4.585 4.640 -0.015 0.000 0.195 267 D C 2.110 178.444 176.300 0.058 0.000 0.989 267 D CA 1.128 55.148 54.000 0.033 0.000 0.827 267 D CB -0.208 40.608 40.800 0.027 0.000 0.966 267 D HN 0.359 nan 8.370 nan 0.000 0.456 268 M N -0.386 119.266 119.600 0.087 0.000 2.117 268 M HA -0.123 4.348 4.480 -0.015 0.000 0.262 268 M C 2.463 178.803 176.300 0.067 0.000 1.065 268 M CA 0.903 56.287 55.300 0.140 0.000 1.114 268 M CB -0.182 32.568 32.600 0.250 0.000 1.361 268 M HN 0.037 nan 8.290 nan 0.000 0.408 269 L N -0.045 121.188 121.223 0.017 0.000 2.017 269 L HA -0.215 4.117 4.340 -0.015 0.000 0.208 269 L C 2.567 179.440 176.870 0.006 0.000 1.073 269 L CA 1.442 56.229 54.840 -0.089 0.000 0.745 269 L CB -0.463 41.339 42.059 -0.428 0.000 0.894 269 L HN 0.275 nan 8.230 nan 0.000 0.432 270 K N -0.459 119.969 120.400 0.046 0.000 2.296 270 K HA -0.012 4.299 4.320 -0.015 0.000 0.200 270 K C 0.106 176.744 176.600 0.063 0.000 1.048 270 K CA 0.647 57.002 56.287 0.114 0.000 0.966 270 K CB 0.365 32.947 32.500 0.137 0.000 0.754 270 K HN 0.262 nan 8.250 nan 0.000 0.466 271 N N 0.995 119.725 118.700 0.051 0.000 2.723 271 N HA 0.101 4.832 4.740 -0.015 0.000 0.290 271 N C -2.406 173.138 175.510 0.057 0.000 1.882 271 N CA -0.933 52.144 53.050 0.045 0.000 0.851 271 N CB 1.571 40.083 38.487 0.040 0.000 1.234 271 N HN 0.106 nan 8.380 nan 0.000 0.491 272 P HA -0.155 nan 4.420 nan 0.000 0.219 272 P C 1.263 178.578 177.300 0.026 0.000 1.146 272 P CA 1.234 64.337 63.100 0.005 0.000 0.808 272 P CB 0.311 31.988 31.700 -0.038 0.000 0.779 273 S N -1.453 114.267 115.700 0.033 0.000 2.522 273 S HA 0.038 4.500 4.470 -0.015 0.000 0.227 273 S C 0.932 175.577 174.600 0.074 0.000 0.986 273 S CA -0.161 58.063 58.200 0.040 0.000 0.929 273 S CB -1.035 62.178 63.200 0.022 0.000 0.769 273 S HN -0.092 nan 8.310 nan 0.000 0.529 274 V N 3.753 123.725 119.914 0.096 0.000 2.583 274 V HA 0.368 4.480 4.120 -0.015 0.000 0.287 274 V C 0.869 177.054 176.094 0.151 0.000 1.051 274 V CA -0.386 61.977 62.300 0.104 0.000 1.010 274 V CB 1.040 32.916 31.823 0.089 0.000 0.988 274 V HN 0.631 nan 8.190 nan 0.000 0.478 275 S N 4.650 120.411 115.700 0.101 0.000 2.579 275 S HA 0.151 4.613 4.470 -0.015 0.000 0.275 275 S C 0.936 175.500 174.600 -0.061 0.000 1.345 275 S CA -0.412 57.821 58.200 0.056 0.000 1.031 275 S CB 0.799 64.018 63.200 0.032 0.000 0.892 275 S HN 0.624 nan 8.310 nan 0.000 0.529 276 L N 2.018 123.028 121.223 -0.354 0.000 2.013 276 L HA -0.103 4.229 4.340 -0.015 0.000 0.212 276 L C 2.535 179.311 176.870 -0.157 0.000 1.073 276 L CA 2.239 56.768 54.840 -0.518 0.000 0.753 276 L CB -1.094 40.493 42.059 -0.787 0.000 0.890 276 L HN 0.997 nan 8.230 nan 0.000 0.432 277 K N -0.887 119.464 120.400 -0.082 0.000 2.032 277 K HA -0.226 4.085 4.320 -0.015 0.000 0.209 277 K C 1.853 178.544 176.600 0.151 0.000 1.048 277 K CA 1.924 58.236 56.287 0.042 0.000 0.927 277 K CB -0.234 32.211 32.500 -0.091 0.000 0.712 277 K HN 0.431 nan 8.250 nan 0.000 0.441 278 D N 0.774 121.242 120.400 0.112 0.000 2.097 278 D HA -0.161 4.470 4.640 -0.015 0.000 0.195 278 D C 2.035 178.439 176.300 0.175 0.000 0.989 278 D CA 1.055 55.159 54.000 0.173 0.000 0.827 278 D CB -0.105 40.767 40.800 0.120 0.000 0.966 278 D HN 0.193 nan 8.370 nan 0.000 0.456 279 I N 1.225 121.861 120.570 0.110 0.000 2.118 279 I HA -0.257 3.905 4.170 -0.015 0.000 0.241 279 I C 2.647 178.836 176.117 0.121 0.000 1.070 279 I CA 0.963 62.322 61.300 0.097 0.000 1.327 279 I CB -1.120 36.919 38.000 0.065 0.000 1.034 279 I HN 0.078 nan 8.210 nan 0.000 0.405 280 L N -0.980 120.314 121.223 0.118 0.000 2.017 280 L HA -0.256 4.075 4.340 -0.015 0.000 0.208 280 L C 2.749 179.776 176.870 0.262 0.000 1.073 280 L CA 1.663 56.556 54.840 0.088 0.000 0.745 280 L CB -0.974 41.054 42.059 -0.051 0.000 0.894 280 L HN 0.144 nan 8.230 nan 0.000 0.432 281 Y N 0.782 121.221 120.300 0.232 0.000 2.114 281 Y HA -0.270 4.278 4.550 -0.002 0.000 0.284 281 Y C 3.015 179.032 175.900 0.194 0.000 1.143 281 Y CA 1.904 60.163 58.100 0.266 0.000 1.135 281 Y CB -0.172 38.446 38.460 0.263 0.000 0.980 281 Y HN 0.165 nan 8.280 nan 0.000 0.499 282 R N -0.159 120.526 120.500 0.309 0.000 2.092 282 R HA -0.161 4.170 4.340 -0.015 0.000 0.231 282 R C 1.727 178.095 176.300 0.115 0.000 1.119 282 R CA 1.445 57.649 56.100 0.173 0.000 0.970 282 R CB -0.573 29.802 30.300 0.125 0.000 0.864 282 R HN 0.272 nan 8.270 nan 0.000 0.440 283 Q N 0.463 120.334 119.800 0.119 0.000 2.224 283 Q HA -0.170 4.161 4.340 -0.015 0.000 0.203 283 Q C 1.852 177.905 176.000 0.088 0.000 0.970 283 Q CA 1.769 57.623 55.803 0.085 0.000 0.865 283 Q CB -0.373 28.412 28.738 0.077 0.000 0.922 283 Q HN 0.626 nan 8.270 nan 0.000 0.445 284 H N 0.870 119.946 119.070 0.010 0.000 2.363 284 H HA 0.027 4.552 4.556 -0.052 0.000 0.301 284 H C 1.339 176.653 175.328 -0.024 0.000 1.074 284 H CA 1.626 57.638 56.048 -0.061 0.000 1.354 284 H CB 0.227 29.899 29.762 -0.150 0.000 1.397 284 H HN 0.206 nan 8.280 nan 0.000 0.516 285 E N 0.074 120.151 120.200 -0.205 0.000 2.418 285 E HA -0.016 4.325 4.350 -0.015 0.000 0.197 285 E C 1.595 178.119 176.600 -0.128 0.000 1.026 285 E CA 0.842 57.106 56.400 -0.227 0.000 0.862 285 E CB 0.033 29.717 29.700 -0.027 0.000 0.799 285 E HN 0.775 nan 8.360 nan 0.000 0.518 286 I N -4.252 116.275 120.570 -0.071 0.000 3.793 286 I HA 0.350 4.511 4.170 -0.015 0.000 0.315 286 I C 1.123 177.215 176.117 -0.041 0.000 1.275 286 I CA 0.377 61.656 61.300 -0.034 0.000 1.214 286 I CB 0.477 38.477 38.000 0.001 0.000 1.018 286 I HN 0.027 nan 8.210 nan 0.000 0.439 287 G N 0.735 109.486 108.800 -0.082 0.000 2.164 287 G HA2 -0.068 3.883 3.960 -0.015 0.000 0.154 287 G HA3 -0.068 3.883 3.960 -0.015 0.000 0.154 287 G C 0.258 175.176 174.900 0.030 0.000 1.014 287 G CA -0.422 44.658 45.100 -0.034 0.000 0.683 287 G HN 0.763 nan 8.290 nan 0.000 0.500 288 G N -0.783 108.040 108.800 0.039 0.000 2.753 288 G HA2 0.686 4.637 3.960 -0.015 0.000 0.285 288 G HA3 0.686 4.637 3.960 -0.015 0.000 0.285 288 G C -0.272 174.767 174.900 0.231 0.000 1.344 288 G CA -0.959 44.223 45.100 0.136 0.000 1.050 288 G HN 0.601 nan 8.290 nan 0.000 0.532 289 F N -0.563 119.401 119.950 0.024 0.000 2.406 289 F HA 0.488 5.009 4.527 -0.009 0.000 0.327 289 F C -0.249 175.307 175.800 -0.407 0.000 1.153 289 F CA -0.758 57.145 58.000 -0.162 0.000 1.218 289 F CB 0.933 39.771 39.000 -0.271 0.000 1.215 289 F HN 0.385 nan 8.300 nan 0.000 0.570 290 Y N 5.184 124.309 120.300 -1.959 0.000 2.367 290 Y HA 0.214 4.759 4.550 -0.008 0.000 0.342 290 Y C -0.679 174.416 175.900 -1.341 0.000 0.979 290 Y CA -0.517 56.540 58.100 -1.739 0.000 1.161 290 Y CB 0.361 37.226 38.460 -2.659 0.000 1.155 290 Y HN 0.680 nan 8.280 nan 0.000 0.503 291 Y N 4.472 124.173 120.300 -0.998 0.000 2.532 291 Y HA 0.287 4.835 4.550 -0.003 0.000 0.283 291 Y C 1.178 176.719 175.900 -0.600 0.000 1.181 291 Y CA -0.090 57.739 58.100 -0.453 0.000 1.256 291 Y CB 0.251 38.632 38.460 -0.132 0.000 1.112 291 Y HN 0.754 nan 8.280 nan 0.000 0.521 292 G N -0.265 107.796 108.800 -1.231 0.000 2.613 292 G HA2 0.271 4.222 3.960 -0.015 0.000 0.303 292 G HA3 0.271 4.222 3.960 -0.015 0.000 0.303 292 G C -0.794 174.146 174.900 0.067 0.000 1.312 292 G CA -0.723 44.064 45.100 -0.521 0.000 1.036 292 G HN 0.153 nan 8.290 nan 0.000 0.513 293 E N -0.607 119.714 120.200 0.201 0.000 2.414 293 E HA 0.392 4.733 4.350 -0.015 0.000 0.263 293 E C -0.719 176.111 176.600 0.383 0.000 1.000 293 E CA 0.564 57.093 56.400 0.216 0.000 0.914 293 E CB 0.632 30.395 29.700 0.105 0.000 0.948 293 E HN 0.392 nan 8.360 nan 0.000 0.444 294 F N 0.467 120.466 119.950 0.082 0.000 2.713 294 F HA 0.446 4.976 4.527 0.005 0.000 0.311 294 F C -2.842 172.916 175.800 -0.069 0.000 1.141 294 F CA -2.475 55.545 58.000 0.034 0.000 0.939 294 F CB 0.847 39.947 39.000 0.168 0.000 1.325 294 F HN 0.132 nan 8.300 nan 0.000 0.453 295 P HA 0.265 nan 4.420 nan 0.000 0.268 295 P C -0.309 176.730 177.300 -0.436 0.000 1.485 295 P CA 0.326 63.210 63.100 -0.359 0.000 1.102 295 P CB 0.263 31.717 31.700 -0.411 0.000 1.501 296 I N 3.796 123.944 120.570 -0.704 0.000 2.662 296 I HA 0.015 4.176 4.170 -0.015 0.000 0.285 296 I C 0.957 176.933 176.117 -0.236 0.000 1.161 296 I CA 0.647 61.588 61.300 -0.597 0.000 1.415 296 I CB 0.002 37.694 38.000 -0.512 0.000 1.385 296 I HN 0.137 nan 8.210 nan 0.000 0.552 297 K N 5.171 125.498 120.400 -0.122 0.000 2.578 297 K HA 0.462 4.773 4.320 -0.015 0.000 0.250 297 K C -0.627 175.945 176.600 -0.045 0.000 0.955 297 K CA -0.700 55.545 56.287 -0.070 0.000 0.825 297 K CB 2.220 34.691 32.500 -0.049 0.000 1.151 297 K HN 0.695 nan 8.250 nan 0.000 0.432 298 T N -0.647 113.886 114.554 -0.034 0.000 2.916 298 T HA 0.445 4.786 4.350 -0.015 0.000 0.292 298 T C -0.227 174.460 174.700 -0.022 0.000 1.055 298 T CA -1.092 60.994 62.100 -0.024 0.000 1.009 298 T CB 1.561 70.415 68.868 -0.023 0.000 1.118 298 T HN 0.277 nan 8.240 nan 0.000 0.497 299 K N 1.059 121.446 120.400 -0.023 0.000 2.180 299 K HA 0.167 4.479 4.320 -0.015 0.000 0.251 299 K C 0.713 177.313 176.600 -0.001 0.000 1.014 299 K CA -0.694 55.585 56.287 -0.013 0.000 0.913 299 K CB 0.415 32.905 32.500 -0.017 0.000 1.008 299 K HN 0.596 nan 8.250 nan 0.000 0.490 300 D N 1.795 122.203 120.400 0.013 0.000 2.123 300 D HA -0.191 4.440 4.640 -0.015 0.000 0.196 300 D C 1.528 177.863 176.300 0.058 0.000 0.992 300 D CA 1.715 55.734 54.000 0.032 0.000 0.833 300 D CB 0.087 40.907 40.800 0.034 0.000 0.954 300 D HN 0.537 nan 8.370 nan 0.000 0.455 301 K N 0.320 120.754 120.400 0.057 0.000 2.504 301 K HA -0.032 4.279 4.320 -0.015 0.000 0.195 301 K C 0.526 177.219 176.600 0.155 0.000 1.036 301 K CA 0.936 57.285 56.287 0.103 0.000 0.984 301 K CB 0.366 32.908 32.500 0.070 0.000 0.788 301 K HN -0.092 nan 8.250 nan 0.000 0.488 302 D N 1.013 121.441 120.400 0.047 0.000 2.479 302 D HA -0.000 4.631 4.640 -0.015 0.000 0.218 302 D C 0.898 177.061 176.300 -0.227 0.000 1.177 302 D CA 0.264 54.184 54.000 -0.132 0.000 0.830 302 D CB 0.944 41.648 40.800 -0.159 0.000 1.014 302 D HN 0.339 nan 8.370 nan 0.000 0.503 303 S N 0.424 116.113 115.700 -0.018 0.000 2.469 303 S HA -0.131 4.330 4.470 -0.015 0.000 0.238 303 S C 1.910 176.543 174.600 0.055 0.000 0.998 303 S CA 0.102 58.309 58.200 0.012 0.000 0.957 303 S CB -0.805 62.431 63.200 0.061 0.000 0.764 303 S HN 0.555 nan 8.310 nan 0.000 0.514 304 W N 1.885 123.226 121.300 0.068 0.000 2.519 304 W HA 0.153 4.808 4.660 -0.007 0.000 0.266 304 W C 1.123 177.757 176.519 0.190 0.000 1.253 304 W CA 0.522 57.931 57.345 0.106 0.000 1.274 304 W CB -0.571 28.942 29.460 0.089 0.000 1.114 304 W HN 0.302 nan 8.180 nan 0.000 0.596 305 K N 0.793 120.828 120.400 -0.608 0.000 2.228 305 K HA -0.048 4.263 4.320 -0.015 0.000 0.202 305 K C 2.139 178.720 176.600 -0.031 0.000 1.051 305 K CA 1.738 57.685 56.287 -0.566 0.000 0.960 305 K CB -0.357 31.644 32.500 -0.832 0.000 0.743 305 K HN -0.058 nan 8.250 nan 0.000 0.458 306 T N 2.478 117.064 114.554 0.053 0.000 2.592 306 T HA -0.266 4.075 4.350 -0.015 0.000 0.267 306 T C 1.786 176.562 174.700 0.127 0.000 1.060 306 T CA 2.283 64.466 62.100 0.139 0.000 1.167 306 T CB -0.294 68.605 68.868 0.050 0.000 0.863 306 T HN 0.456 nan 8.240 nan 0.000 0.431 307 K N 0.321 120.733 120.400 0.020 0.000 2.283 307 K HA -0.075 4.237 4.320 -0.015 0.000 0.202 307 K C 1.876 178.486 176.600 0.017 0.000 1.048 307 K CA 1.349 57.623 56.287 -0.021 0.000 0.948 307 K CB -0.501 31.902 32.500 -0.161 0.000 0.742 307 K HN 0.434 nan 8.250 nan 0.000 0.458 308 Y N -0.202 120.211 120.300 0.188 0.000 2.314 308 Y HA -0.125 4.415 4.550 -0.017 0.000 0.293 308 Y C 1.777 177.735 175.900 0.096 0.000 1.129 308 Y CA 0.750 58.942 58.100 0.153 0.000 1.201 308 Y CB -0.110 38.418 38.460 0.113 0.000 0.999 308 Y HN -0.038 nan 8.280 nan 0.000 0.541 309 Y N 0.093 120.562 120.300 0.281 0.000 2.242 309 Y HA -0.176 4.370 4.550 -0.006 0.000 0.291 309 Y C 2.322 178.343 175.900 0.201 0.000 1.137 309 Y CA 1.047 59.304 58.100 0.261 0.000 1.181 309 Y CB -0.403 38.190 38.460 0.221 0.000 0.989 309 Y HN -0.018 nan 8.280 nan 0.000 0.527 310 R N -0.157 120.508 120.500 0.274 0.000 2.075 310 R HA -0.170 4.161 4.340 -0.015 0.000 0.232 310 R C 2.181 178.556 176.300 0.125 0.000 1.126 310 R CA 1.475 57.668 56.100 0.156 0.000 0.963 310 R CB -0.355 30.005 30.300 0.101 0.000 0.858 310 R HN 0.432 nan 8.270 nan 0.000 0.435 311 E N 1.616 121.893 120.200 0.129 0.000 2.051 311 E HA -0.217 4.124 4.350 -0.015 0.000 0.192 311 E C 1.631 178.205 176.600 -0.043 0.000 0.991 311 E CA 1.372 57.764 56.400 -0.014 0.000 0.799 311 E CB 0.153 29.810 29.700 -0.072 0.000 0.748 311 E HN 0.201 nan 8.360 nan 0.000 0.449 312 K N 0.277 120.758 120.400 0.136 0.000 2.032 312 K HA -0.155 4.156 4.320 -0.015 0.000 0.209 312 K C 2.242 178.865 176.600 0.039 0.000 1.048 312 K CA 1.694 58.083 56.287 0.171 0.000 0.927 312 K CB -0.221 32.603 32.500 0.539 0.000 0.712 312 K HN 0.234 nan 8.250 nan 0.000 0.441 313 I N 0.526 121.198 120.570 0.169 0.000 2.208 313 I HA -0.306 3.855 4.170 -0.015 0.000 0.245 313 I C 2.198 178.298 176.117 -0.030 0.000 1.097 313 I CA 1.160 62.531 61.300 0.118 0.000 1.363 313 I CB -0.220 37.862 38.000 0.136 0.000 1.051 313 I HN -0.023 nan 8.210 nan 0.000 0.413 314 V N 0.171 120.043 119.914 -0.071 0.000 2.379 314 V HA -0.245 3.867 4.120 -0.015 0.000 0.245 314 V C 2.411 178.386 176.094 -0.198 0.000 1.044 314 V CA 1.369 63.610 62.300 -0.098 0.000 1.036 314 V CB -0.352 31.425 31.823 -0.078 0.000 0.664 314 V HN 0.356 nan 8.190 nan 0.000 0.453 315 M N -1.069 118.263 119.600 -0.446 0.000 2.254 315 M HA -0.040 4.431 4.480 -0.015 0.000 0.265 315 M C 2.166 178.023 176.300 -0.738 0.000 1.066 315 M CA 1.456 56.293 55.300 -0.772 0.000 1.123 315 M CB -0.902 30.623 32.600 -1.792 0.000 1.388 315 M HN 0.216 nan 8.290 nan 0.000 0.425 316 I N 0.396 120.578 120.570 -0.647 0.000 2.179 316 I HA -0.263 3.898 4.170 -0.015 0.000 0.242 316 I C 2.097 178.193 176.117 -0.034 0.000 1.088 316 I CA 1.541 62.654 61.300 -0.311 0.000 1.357 316 I CB -0.980 36.912 38.000 -0.180 0.000 1.051 316 I HN 0.375 nan 8.210 nan 0.000 0.409 317 E N -0.028 120.156 120.200 -0.025 0.000 2.077 317 E HA -0.284 4.057 4.350 -0.015 0.000 0.193 317 E C 2.127 178.842 176.600 0.192 0.000 0.989 317 E CA 1.091 57.541 56.400 0.083 0.000 0.800 317 E CB -0.066 29.663 29.700 0.048 0.000 0.746 317 E HN 0.343 nan 8.360 nan 0.000 0.452 318 Q N -0.088 119.820 119.800 0.179 0.000 2.119 318 Q HA -0.142 4.190 4.340 -0.015 0.000 0.201 318 Q C 1.669 177.958 176.000 0.481 0.000 0.972 318 Q CA 1.161 57.183 55.803 0.365 0.000 0.847 318 Q CB -0.210 28.759 28.738 0.385 0.000 0.903 318 Q HN 0.287 nan 8.270 nan 0.000 0.433 319 F N -0.738 119.334 119.950 0.203 0.000 2.146 319 F HA -0.181 4.338 4.527 -0.014 0.000 0.298 319 F C 1.920 177.763 175.800 0.073 0.000 1.096 319 F CA 1.456 59.455 58.000 -0.001 0.000 1.275 319 F CB -0.462 38.371 39.000 -0.278 0.000 1.008 319 F HN 0.244 nan 8.300 nan 0.000 0.480 320 Y N 0.976 121.307 120.300 0.053 0.000 2.165 320 Y HA -0.289 4.254 4.550 -0.012 0.000 0.286 320 Y C 2.804 178.648 175.900 -0.093 0.000 1.155 320 Y CA 2.215 60.303 58.100 -0.020 0.000 1.164 320 Y CB -0.454 38.025 38.460 0.033 0.000 0.978 320 Y HN 0.053 nan 8.280 nan 0.000 0.513 321 R N -0.935 119.576 120.500 0.018 0.000 2.096 321 R HA -0.253 4.079 4.340 -0.015 0.000 0.235 321 R C 2.239 178.326 176.300 -0.355 0.000 1.127 321 R CA 1.765 57.828 56.100 -0.063 0.000 0.968 321 R CB -0.866 29.567 30.300 0.223 0.000 0.861 321 R HN 0.565 nan 8.270 nan 0.000 0.440 322 Y N 0.757 120.645 120.300 -0.687 0.000 2.097 322 Y HA -0.234 4.307 4.550 -0.015 0.000 0.282 322 Y C 1.977 177.403 175.900 -0.791 0.000 1.152 322 Y CA 1.906 59.279 58.100 -1.212 0.000 1.136 322 Y CB -0.460 37.433 38.460 -0.944 0.000 0.975 322 Y HN -0.132 nan 8.280 nan 0.000 0.498 323 V N 0.860 120.374 119.914 -0.667 0.000 2.332 323 V HA -0.336 3.776 4.120 -0.015 0.000 0.248 323 V C 2.400 178.187 176.094 -0.512 0.000 1.055 323 V CA 2.232 64.235 62.300 -0.495 0.000 1.038 323 V CB -0.712 30.877 31.823 -0.390 0.000 0.651 323 V HN 0.461 nan 8.190 nan 0.000 0.450 324 Q N -0.128 119.326 119.800 -0.577 0.000 2.119 324 Q HA -0.169 4.162 4.340 -0.015 0.000 0.201 324 Q C 2.071 177.829 176.000 -0.403 0.000 0.972 324 Q CA 1.419 56.938 55.803 -0.474 0.000 0.847 324 Q CB -0.237 28.207 28.738 -0.490 0.000 0.903 324 Q HN 0.728 nan 8.270 nan 0.000 0.433 325 E N -0.085 119.844 120.200 -0.451 0.000 2.478 325 E HA 0.048 4.389 4.350 -0.015 0.000 0.194 325 E C 0.888 177.198 176.600 -0.483 0.000 1.045 325 E CA -0.027 56.155 56.400 -0.363 0.000 0.868 325 E CB 0.296 29.865 29.700 -0.218 0.000 0.885 325 E HN 0.302 nan 8.360 nan 0.000 0.505 326 N N 0.672 118.923 118.700 -0.749 0.000 2.159 326 N HA 0.018 4.750 4.740 -0.015 0.000 0.217 326 N C 1.309 176.142 175.510 -1.128 0.000 1.223 326 N CA 0.090 52.632 53.050 -0.847 0.000 0.896 326 N CB 0.667 38.487 38.487 -1.111 0.000 1.064 326 N HN 0.082 nan 8.380 nan 0.000 0.518 327 R N 1.323 121.212 120.500 -1.018 0.000 2.090 327 R HA 0.192 4.524 4.340 -0.015 0.000 0.228 327 R C 2.007 177.960 176.300 -0.579 0.000 1.110 327 R CA 1.398 56.881 56.100 -1.027 0.000 0.973 327 R CB -0.928 29.075 30.300 -0.494 0.000 0.869 327 R HN -0.051 nan 8.270 nan 0.000 0.440 328 A N 2.001 124.580 122.820 -0.402 0.000 1.917 328 A HA -0.241 4.070 4.320 -0.015 0.000 0.219 328 A C 1.477 178.928 177.584 -0.222 0.000 1.182 328 A CA 2.010 53.897 52.037 -0.250 0.000 0.633 328 A CB -0.851 18.033 19.000 -0.192 0.000 0.819 328 A HN 0.672 nan 8.150 nan 0.000 0.448 329 D N -2.313 117.932 120.400 -0.258 0.000 2.325 329 D HA 0.326 4.957 4.640 -0.015 0.000 0.225 329 D C 0.938 177.136 176.300 -0.171 0.000 1.096 329 D CA 0.638 54.534 54.000 -0.174 0.000 0.844 329 D CB -0.712 40.011 40.800 -0.127 0.000 0.925 329 D HN 0.924 nan 8.370 nan 0.000 0.513 330 G N 0.581 109.220 108.800 -0.269 0.000 2.212 330 G HA2 -0.344 3.607 3.960 -0.015 0.000 0.255 330 G HA3 -0.344 3.607 3.960 -0.015 0.000 0.255 330 G C -0.001 174.887 174.900 -0.020 0.000 1.062 330 G CA -0.153 44.864 45.100 -0.137 0.000 0.815 330 G HN 0.266 nan 8.290 nan 0.000 0.497 331 Y N -2.539 117.701 120.300 -0.099 0.000 3.168 331 Y HA -0.272 4.269 4.550 -0.014 0.000 0.207 331 Y C 1.931 177.843 175.900 0.021 0.000 1.280 331 Y CA 1.068 59.125 58.100 -0.071 0.000 1.235 331 Y CB -1.859 36.596 38.460 -0.009 0.000 1.370 331 Y HN 0.494 nan 8.280 nan 0.000 0.537 332 Q N -0.229 119.614 119.800 0.072 0.000 2.084 332 Q HA -0.090 4.241 4.340 -0.015 0.000 0.202 332 Q C 1.450 177.539 176.000 0.149 0.000 0.978 332 Q CA 1.790 57.649 55.803 0.095 0.000 0.844 332 Q CB -0.085 28.681 28.738 0.047 0.000 0.898 332 Q HN 0.617 nan 8.270 nan 0.000 0.426 333 T N 2.285 116.947 114.554 0.179 0.000 2.767 333 T HA 0.327 4.668 4.350 -0.015 0.000 0.288 333 T C -2.520 172.409 174.700 0.382 0.000 0.963 333 T CA -2.220 60.032 62.100 0.253 0.000 1.019 333 T CB 1.487 70.517 68.868 0.270 0.000 0.923 333 T HN -0.108 nan 8.240 nan 0.000 0.468 334 P HA -0.016 nan 4.420 nan 0.000 0.269 334 P C 1.062 178.585 177.300 0.372 0.000 1.215 334 P CA -0.614 62.691 63.100 0.342 0.000 0.780 334 P CB 0.585 32.427 31.700 0.236 0.000 0.898 335 W N 3.257 124.549 121.300 -0.013 0.000 2.317 335 W HA -0.270 4.382 4.660 -0.013 0.000 0.318 335 W C 1.795 178.359 176.519 0.075 0.000 1.227 335 W CA 2.665 59.833 57.345 -0.295 0.000 1.269 335 W CB -1.077 28.172 29.460 -0.351 0.000 1.155 335 W HN 0.479 nan 8.180 nan 0.000 0.484 336 S N 0.748 116.441 115.700 -0.013 0.000 2.365 336 S HA -0.244 4.218 4.470 -0.015 0.000 0.225 336 S C 1.812 176.364 174.600 -0.080 0.000 1.039 336 S CA 1.941 60.061 58.200 -0.133 0.000 1.033 336 S CB -1.154 62.068 63.200 0.037 0.000 0.887 336 S HN 0.164 nan 8.310 nan 0.000 0.447 337 V N 0.206 120.156 119.914 0.059 0.000 2.307 337 V HA -0.097 4.014 4.120 -0.015 0.000 0.245 337 V C 2.168 178.343 176.094 0.135 0.000 1.045 337 V CA 1.812 64.165 62.300 0.089 0.000 1.024 337 V CB -1.010 30.896 31.823 0.137 0.000 0.651 337 V HN 0.734 nan 8.190 nan 0.000 0.449 338 W N 0.049 121.379 121.300 0.050 0.000 2.358 338 W HA -0.169 4.482 4.660 -0.015 0.000 0.303 338 W C 2.262 178.812 176.519 0.052 0.000 1.208 338 W CA 1.564 58.997 57.345 0.147 0.000 1.274 338 W CB -0.134 29.493 29.460 0.277 0.000 1.138 338 W HN 0.120 nan 8.180 nan 0.000 0.515 339 L N 1.012 122.194 121.223 -0.069 0.000 2.083 339 L HA -0.247 4.084 4.340 -0.015 0.000 0.209 339 L C 2.298 178.988 176.870 -0.300 0.000 1.083 339 L CA 1.873 56.489 54.840 -0.373 0.000 0.752 339 L CB -0.586 41.021 42.059 -0.753 0.000 0.899 339 L HN 0.029 nan 8.230 nan 0.000 0.433 340 K N -0.427 119.846 120.400 -0.212 0.000 2.097 340 K HA -0.140 4.171 4.320 -0.015 0.000 0.206 340 K C 2.002 178.471 176.600 -0.218 0.000 1.049 340 K CA 1.727 57.912 56.287 -0.170 0.000 0.933 340 K CB -0.104 32.332 32.500 -0.107 0.000 0.717 340 K HN 0.419 nan 8.250 nan 0.000 0.442 341 S N -0.155 115.384 115.700 -0.269 0.000 2.527 341 S HA -0.031 4.430 4.470 -0.015 0.000 0.222 341 S C 0.217 174.357 174.600 -0.767 0.000 0.985 341 S CA 0.150 58.090 58.200 -0.434 0.000 0.921 341 S CB -0.141 62.816 63.200 -0.403 0.000 0.772 341 S HN 0.298 nan 8.310 nan 0.000 0.529 342 H N 1.501 120.203 119.070 -0.615 0.000 2.439 342 H HA 0.484 5.031 4.556 -0.014 0.000 0.228 342 H C -3.101 171.926 175.328 -0.500 0.000 1.423 342 H CA -1.777 53.851 56.048 -0.699 0.000 1.386 342 H CB 0.290 29.211 29.762 -1.403 0.000 1.641 342 H HN 0.283 nan 8.280 nan 0.000 0.508 343 P HA 0.087 nan 4.420 nan 0.000 0.266 343 P C 0.076 177.324 177.300 -0.087 0.000 1.195 343 P CA -0.056 62.956 63.100 -0.147 0.000 0.768 343 P CB 0.842 32.473 31.700 -0.115 0.000 0.838 344 A N 3.704 126.491 122.820 -0.056 0.000 2.332 344 A HA 0.350 4.661 4.320 -0.015 0.000 0.258 344 A C 0.028 177.600 177.584 -0.020 0.000 1.087 344 A CA -0.144 51.882 52.037 -0.018 0.000 0.802 344 A CB 0.134 19.120 19.000 -0.025 0.000 1.042 344 A HN 0.475 nan 8.150 nan 0.000 0.489 345 K N 0.803 121.201 120.400 -0.003 0.000 2.270 345 K HA 0.590 4.901 4.320 -0.015 0.000 0.255 345 K C 0.147 176.756 176.600 0.015 0.000 0.936 345 K CA -0.435 55.857 56.287 0.007 0.000 0.809 345 K CB 2.081 34.587 32.500 0.010 0.000 1.131 345 K HN 0.830 nan 8.250 nan 0.000 0.427 346 A N 0.000 122.843 122.820 0.039 0.000 2.254 346 A HA 0.000 4.311 4.320 -0.015 0.000 0.244 346 A CA 0.000 52.073 52.037 0.060 0.000 0.836 346 A CB 0.000 19.061 19.000 0.102 0.000 0.831 346 A HN 0.000 nan 8.150 nan 0.000 0.486