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 1lpd_1_A DATA FIRST_RESID 1 DATA SEQUENCE ATAYTLNLAN PSASQYSSFL DQIRNNVRDT SLIYGGTDVE VIGAPSTTDK DATA SEQUENCE FLRLNFQGPR GTVSLGLRRE NLYVVAYLAM DNANVNRAYY FKNQITSAEL DATA SEQUENCE TALFPEVVVA NQKQLEYGED YQAIEKNAKI TTGDQSRKEL GLGINLLITM DATA SEQUENCE IDGVNKKVRV VKDEARFLLI AIQMTAEAAR FRYIQNLVTK NFPNKFDSEN DATA SEQUENCE KVIQFQVSWS KISTAIFGDC KNGVFNKDYD FGFGKVRQAK DLQMGLLKYL DATA SEQUENCE GRPK 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 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.088 0.000 1.274 1 A CA 0.000 52.004 52.037 -0.054 0.000 0.836 1 A CB 0.000 18.977 19.000 -0.039 0.000 0.831 2 T N 1.279 115.763 114.554 -0.117 0.000 2.919 2 T HA 0.565 4.915 4.350 -0.000 0.000 0.302 2 T C 0.326 174.840 174.700 -0.309 0.000 1.031 2 T CA 0.861 62.827 62.100 -0.223 0.000 1.127 2 T CB 0.970 69.687 68.868 -0.252 0.000 0.952 2 T HN 1.800 nan 8.240 nan 0.000 0.540 3 A N 2.858 125.437 122.820 -0.402 0.000 2.393 3 A HA 0.723 5.043 4.320 -0.000 0.000 0.306 3 A C -1.550 175.768 177.584 -0.444 0.000 1.050 3 A CA -0.779 51.065 52.037 -0.321 0.000 0.724 3 A CB 1.010 19.948 19.000 -0.102 0.000 1.248 3 A HN 0.840 nan 8.150 nan 0.000 0.424 4 Y N 0.519 120.877 120.300 0.097 0.000 2.429 4 Y HA 0.596 5.146 4.550 -0.000 0.000 0.342 4 Y C 0.564 176.643 175.900 0.298 0.000 1.004 4 Y CA -0.477 57.727 58.100 0.173 0.000 1.075 4 Y CB 2.816 41.338 38.460 0.104 0.000 1.214 4 Y HN 0.578 nan 8.280 nan 0.000 0.455 5 T N 4.202 119.007 114.554 0.419 0.000 2.829 5 T HA 0.402 4.752 4.350 -0.000 0.000 0.280 5 T C -1.403 173.362 174.700 0.108 0.000 0.999 5 T CA -0.581 61.661 62.100 0.237 0.000 0.983 5 T CB 1.167 70.119 68.868 0.139 0.000 0.968 5 T HN 0.330 nan 8.240 nan 0.000 0.446 6 L N 3.982 125.122 121.223 -0.138 0.000 2.276 6 L HA 0.455 4.795 4.340 -0.000 0.000 0.286 6 L C 0.012 176.865 176.870 -0.028 0.000 1.024 6 L CA -0.419 54.234 54.840 -0.311 0.000 0.826 6 L CB 0.627 42.294 42.059 -0.653 0.000 1.211 6 L HN 0.632 nan 8.230 nan 0.000 0.422 7 N N 4.525 123.233 118.700 0.014 0.000 2.402 7 N HA 0.172 4.912 4.740 -0.000 0.000 0.252 7 N C 0.550 176.094 175.510 0.057 0.000 1.118 7 N CA -0.207 52.873 53.050 0.049 0.000 0.945 7 N CB 0.505 39.024 38.487 0.054 0.000 1.147 7 N HN 0.770 nan 8.380 nan 0.000 0.495 8 L N 2.943 124.199 121.223 0.055 0.000 2.592 8 L HA 0.185 4.524 4.340 -0.000 0.000 0.227 8 L C 2.024 178.911 176.870 0.029 0.000 1.127 8 L CA 0.005 54.868 54.840 0.037 0.000 0.884 8 L CB 0.035 42.105 42.059 0.018 0.000 1.065 8 L HN 0.597 nan 8.230 nan 0.000 0.457 9 A N 0.036 122.878 122.820 0.036 0.000 2.016 9 A HA -0.087 4.233 4.320 -0.000 0.000 0.217 9 A C 1.007 178.612 177.584 0.034 0.000 1.162 9 A CA 1.032 53.087 52.037 0.029 0.000 0.662 9 A CB -0.224 18.793 19.000 0.029 0.000 0.812 9 A HN 0.434 nan 8.150 nan 0.000 0.450 10 N N -0.112 118.616 118.700 0.048 0.000 2.725 10 N HA 0.259 4.999 4.740 -0.000 0.000 0.248 10 N C -3.144 172.417 175.510 0.085 0.000 1.402 10 N CA -1.258 51.826 53.050 0.056 0.000 0.766 10 N CB 1.595 40.109 38.487 0.045 0.000 1.223 10 N HN 0.074 nan 8.380 nan 0.000 0.515 11 P HA 0.269 nan 4.420 nan 0.000 0.284 11 P C -0.995 176.472 177.300 0.279 0.000 1.253 11 P CA -0.159 63.078 63.100 0.228 0.000 0.800 11 P CB 1.537 33.388 31.700 0.251 0.000 0.961 12 S N 0.502 116.283 115.700 0.136 0.000 2.564 12 S HA 0.593 5.063 4.470 -0.000 0.000 0.274 12 S C 0.979 175.138 174.600 -0.735 0.000 1.124 12 S CA -0.244 57.817 58.200 -0.232 0.000 0.869 12 S CB 1.522 64.653 63.200 -0.114 0.000 1.105 12 S HN 0.408 nan 8.310 nan 0.000 0.472 13 A N 2.394 124.436 122.820 -1.296 0.000 1.908 13 A HA -0.041 4.279 4.320 -0.000 0.000 0.218 13 A C 2.373 179.771 177.584 -0.309 0.000 1.181 13 A CA 2.335 53.740 52.037 -1.053 0.000 0.627 13 A CB -1.623 16.941 19.000 -0.726 0.000 0.818 13 A HN 1.623 nan 8.150 nan 0.000 0.445 14 S N -0.394 115.172 115.700 -0.223 0.000 2.368 14 S HA -0.275 4.194 4.470 -0.000 0.000 0.225 14 S C 1.978 176.565 174.600 -0.022 0.000 1.030 14 S CA 1.500 59.647 58.200 -0.089 0.000 0.999 14 S CB -0.623 62.533 63.200 -0.074 0.000 0.844 14 S HN 0.682 nan 8.310 nan 0.000 0.459 15 Q N -0.403 119.391 119.800 -0.009 0.000 2.084 15 Q HA -0.114 4.226 4.340 -0.000 0.000 0.202 15 Q C 2.046 178.141 176.000 0.158 0.000 0.978 15 Q CA 1.747 57.591 55.803 0.068 0.000 0.844 15 Q CB -0.401 28.380 28.738 0.071 0.000 0.898 15 Q HN 0.765 nan 8.270 nan 0.000 0.426 16 Y N 1.039 121.370 120.300 0.053 0.000 2.145 16 Y HA -0.224 4.326 4.550 -0.000 0.000 0.286 16 Y C 2.338 178.350 175.900 0.188 0.000 1.145 16 Y CA 1.643 59.840 58.100 0.163 0.000 1.148 16 Y CB -0.266 38.331 38.460 0.228 0.000 0.981 16 Y HN -0.032 nan 8.280 nan 0.000 0.507 17 S N -0.289 115.427 115.700 0.027 0.000 2.368 17 S HA -0.212 4.258 4.470 -0.000 0.000 0.225 17 S C 2.235 176.784 174.600 -0.085 0.000 1.030 17 S CA 1.526 59.675 58.200 -0.085 0.000 0.999 17 S CB -0.745 62.442 63.200 -0.022 0.000 0.844 17 S HN 0.719 nan 8.310 nan 0.000 0.459 18 S N 1.423 117.112 115.700 -0.019 0.000 2.402 18 S HA -0.090 4.380 4.470 -0.000 0.000 0.229 18 S C 1.661 176.242 174.600 -0.032 0.000 1.021 18 S CA 0.848 59.032 58.200 -0.026 0.000 0.974 18 S CB -0.770 62.435 63.200 0.008 0.000 0.800 18 S HN 0.477 nan 8.310 nan 0.000 0.484 19 F N 2.623 122.491 119.950 -0.136 0.000 2.134 19 F HA 0.086 4.613 4.527 -0.000 0.000 0.299 19 F C 1.884 177.545 175.800 -0.232 0.000 1.097 19 F CA 1.158 59.073 58.000 -0.142 0.000 1.264 19 F CB -0.406 38.575 39.000 -0.031 0.000 1.001 19 F HN 0.140 nan 8.300 nan 0.000 0.479 20 L N -0.178 120.868 121.223 -0.296 0.000 2.093 20 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 20 L C 2.115 178.775 176.870 -0.349 0.000 1.085 20 L CA 1.311 55.911 54.840 -0.399 0.000 0.755 20 L CB -0.845 41.006 42.059 -0.347 0.000 0.904 20 L HN 0.063 nan 8.230 nan 0.000 0.435 21 D N -0.202 120.037 120.400 -0.268 0.000 2.178 21 D HA -0.176 4.464 4.640 -0.000 0.000 0.201 21 D C 2.305 178.425 176.300 -0.300 0.000 0.980 21 D CA 0.985 54.848 54.000 -0.228 0.000 0.842 21 D CB -0.029 40.678 40.800 -0.156 0.000 0.948 21 D HN 0.395 nan 8.370 nan 0.000 0.472 22 Q N -0.052 119.490 119.800 -0.430 0.000 2.124 22 Q HA -0.079 4.261 4.340 -0.000 0.000 0.202 22 Q C 2.429 177.974 176.000 -0.758 0.000 0.977 22 Q CA 0.722 56.118 55.803 -0.678 0.000 0.850 22 Q CB 0.077 28.199 28.738 -1.028 0.000 0.901 22 Q HN 0.367 nan 8.270 nan 0.000 0.429 23 I N 0.256 120.425 120.570 -0.667 0.000 2.202 23 I HA -0.285 3.884 4.170 -0.000 0.000 0.242 23 I C 2.373 178.343 176.117 -0.246 0.000 1.091 23 I CA 1.180 62.229 61.300 -0.418 0.000 1.368 23 I CB -0.261 37.494 38.000 -0.409 0.000 1.058 23 I HN 0.138 nan 8.210 nan 0.000 0.410 24 R N 0.773 121.128 120.500 -0.241 0.000 2.083 24 R HA -0.152 4.188 4.340 -0.000 0.000 0.237 24 R C 2.094 178.316 176.300 -0.129 0.000 1.137 24 R CA 1.622 57.625 56.100 -0.162 0.000 0.951 24 R CB -0.487 29.720 30.300 -0.155 0.000 0.851 24 R HN 0.395 nan 8.270 nan 0.000 0.434 25 N N 0.613 119.225 118.700 -0.148 0.000 2.309 25 N HA -0.147 4.593 4.740 -0.000 0.000 0.182 25 N C 1.382 176.849 175.510 -0.071 0.000 1.018 25 N CA 1.122 54.109 53.050 -0.105 0.000 0.876 25 N CB -0.361 38.060 38.487 -0.110 0.000 0.972 25 N HN 0.293 nan 8.380 nan 0.000 0.434 26 N N 0.526 119.186 118.700 -0.068 0.000 2.106 26 N HA -0.117 4.623 4.740 -0.000 0.000 0.188 26 N C 1.561 177.063 175.510 -0.012 0.000 1.029 26 N CA 1.384 54.442 53.050 0.013 0.000 0.848 26 N CB 0.139 38.704 38.487 0.129 0.000 1.007 26 N HN 0.083 nan 8.380 nan 0.000 0.423 27 V N -0.858 119.035 119.914 -0.035 0.000 3.235 27 V HA 0.160 4.279 4.120 -0.000 0.000 0.259 27 V C 0.840 176.900 176.094 -0.057 0.000 1.133 27 V CA 0.071 62.345 62.300 -0.043 0.000 1.128 27 V CB -0.932 30.872 31.823 -0.031 0.000 0.757 27 V HN 0.305 nan 8.190 nan 0.000 0.469 28 R N 1.267 121.732 120.500 -0.059 0.000 2.679 28 R HA 0.332 4.672 4.340 -0.000 0.000 0.269 28 R C -0.641 175.620 176.300 -0.065 0.000 1.076 28 R CA -0.084 55.976 56.100 -0.065 0.000 1.160 28 R CB 0.506 30.765 30.300 -0.068 0.000 1.054 28 R HN 0.291 nan 8.270 nan 0.000 0.507 29 D N 1.739 122.099 120.400 -0.067 0.000 2.441 29 D HA 0.052 4.692 4.640 -0.000 0.000 0.231 29 D C 0.707 176.981 176.300 -0.043 0.000 1.073 29 D CA -0.594 53.375 54.000 -0.052 0.000 0.850 29 D CB 1.656 42.429 40.800 -0.045 0.000 1.062 29 D HN 0.695 nan 8.370 nan 0.000 0.524 30 T N -0.008 114.526 114.554 -0.034 0.000 2.977 30 T HA -0.172 4.178 4.350 -0.000 0.000 0.271 30 T C 1.602 176.294 174.700 -0.012 0.000 1.105 30 T CA 1.282 63.366 62.100 -0.027 0.000 1.116 30 T CB -0.211 68.643 68.868 -0.023 0.000 0.878 30 T HN 0.269 nan 8.240 nan 0.000 0.509 31 S N 0.545 116.244 115.700 -0.001 0.000 2.527 31 S HA 0.263 4.733 4.470 -0.000 0.000 0.222 31 S C 0.619 175.243 174.600 0.040 0.000 0.985 31 S CA -0.500 57.711 58.200 0.019 0.000 0.921 31 S CB -0.622 62.593 63.200 0.025 0.000 0.772 31 S HN 0.534 nan 8.310 nan 0.000 0.529 32 L N 2.196 123.434 121.223 0.024 0.000 2.281 32 L HA 0.522 4.862 4.340 -0.000 0.000 0.285 32 L C -0.597 176.281 176.870 0.013 0.000 1.074 32 L CA -0.324 54.540 54.840 0.041 0.000 0.817 32 L CB 1.023 43.062 42.059 -0.033 0.000 1.168 32 L HN 0.249 nan 8.230 nan 0.000 0.434 33 I N 3.956 124.605 120.570 0.132 0.000 2.439 33 I HA 0.297 4.467 4.170 -0.000 0.000 0.283 33 I C -0.752 175.575 176.117 0.350 0.000 1.023 33 I CA -0.400 60.985 61.300 0.142 0.000 1.100 33 I CB 1.236 39.293 38.000 0.094 0.000 1.238 33 I HN 0.461 nan 8.210 nan 0.000 0.445 34 Y N 3.530 123.876 120.300 0.075 0.000 2.320 34 Y HA 0.327 4.877 4.550 0.000 0.000 0.334 34 Y C 1.491 177.417 175.900 0.044 0.000 1.055 34 Y CA -0.714 57.452 58.100 0.110 0.000 1.143 34 Y CB 2.034 40.584 38.460 0.151 0.000 1.193 34 Y HN 0.839 nan 8.280 nan 0.000 0.477 35 G N 2.353 111.227 108.800 0.123 0.000 2.296 35 G HA2 -0.231 3.729 3.960 -0.000 0.000 0.282 35 G HA3 -0.231 3.729 3.960 -0.000 0.000 0.282 35 G C 0.960 175.863 174.900 0.005 0.000 1.014 35 G CA 0.714 45.827 45.100 0.022 0.000 0.812 35 G HN 1.567 nan 8.290 nan 0.000 0.508 36 G N -1.776 107.044 108.800 0.034 0.000 2.179 36 G HA2 0.075 4.035 3.960 -0.000 0.000 0.257 36 G HA3 0.075 4.035 3.960 -0.000 0.000 0.257 36 G C 0.690 175.597 174.900 0.011 0.000 1.010 36 G CA 1.567 46.677 45.100 0.017 0.000 0.736 36 G HN 2.493 nan 8.290 nan 0.000 0.513 37 T N -2.720 111.852 114.554 0.029 0.000 2.944 37 T HA 0.575 4.925 4.350 -0.000 0.000 0.284 37 T C 0.836 175.549 174.700 0.022 0.000 1.010 37 T CA 0.252 62.362 62.100 0.017 0.000 1.025 37 T CB 1.868 70.748 68.868 0.020 0.000 1.079 37 T HN 0.246 nan 8.240 nan 0.000 0.516 38 D N 0.123 120.530 120.400 0.011 0.000 2.342 38 D HA 0.071 4.711 4.640 -0.000 0.000 0.221 38 D C 0.369 176.666 176.300 -0.006 0.000 1.101 38 D CA -0.339 53.663 54.000 0.003 0.000 0.837 38 D CB -0.583 40.218 40.800 0.001 0.000 0.938 38 D HN 0.339 nan 8.370 nan 0.000 0.508 39 V N 1.014 120.928 119.914 -0.000 0.000 2.637 39 V HA 0.392 4.512 4.120 -0.000 0.000 0.296 39 V C 1.106 177.172 176.094 -0.046 0.000 1.046 39 V CA -0.136 62.157 62.300 -0.011 0.000 1.066 39 V CB 0.027 31.858 31.823 0.013 0.000 0.968 39 V HN 0.412 nan 8.190 nan 0.000 0.483 40 E N 3.703 123.870 120.200 -0.056 0.000 2.392 40 E HA 0.442 4.792 4.350 -0.000 0.000 0.264 40 E C -0.536 175.997 176.600 -0.112 0.000 1.024 40 E CA -0.212 56.140 56.400 -0.080 0.000 0.903 40 E CB 1.026 30.684 29.700 -0.071 0.000 0.963 40 E HN 0.591 nan 8.360 nan 0.000 0.432 41 V N 3.383 123.198 119.914 -0.165 0.000 2.540 41 V HA 0.383 4.503 4.120 -0.000 0.000 0.302 41 V C 0.345 176.365 176.094 -0.123 0.000 1.035 41 V CA -0.709 61.445 62.300 -0.244 0.000 0.873 41 V CB 1.656 33.127 31.823 -0.588 0.000 0.992 41 V HN 0.827 nan 8.190 nan 0.000 0.428 42 I N 3.568 124.113 120.570 -0.042 0.000 2.648 42 I HA 0.242 4.412 4.170 -0.000 0.000 0.284 42 I C 1.339 177.439 176.117 -0.029 0.000 1.153 42 I CA 0.650 61.948 61.300 -0.003 0.000 1.426 42 I CB 0.536 38.586 38.000 0.083 0.000 1.381 42 I HN 0.785 nan 8.210 nan 0.000 0.571 43 G N 4.114 112.837 108.800 -0.129 0.000 2.616 43 G HA2 0.499 4.459 3.960 -0.000 0.000 0.268 43 G HA3 0.499 4.459 3.960 -0.000 0.000 0.268 43 G C -0.053 174.447 174.900 -0.668 0.000 1.213 43 G CA -0.475 44.460 45.100 -0.275 0.000 0.926 43 G HN 0.860 nan 8.290 nan 0.000 0.523 44 A N 0.920 123.141 122.820 -0.997 0.000 2.507 44 A HA 0.465 4.785 4.320 -0.000 0.000 0.235 44 A C -1.363 175.912 177.584 -0.516 0.000 1.070 44 A CA -0.628 50.712 52.037 -1.162 0.000 0.768 44 A CB -0.348 18.243 19.000 -0.681 0.000 1.011 44 A HN 0.593 nan 8.150 nan 0.000 0.502 45 P HA 0.084 nan 4.420 nan 0.000 0.265 45 P C -0.271 176.923 177.300 -0.177 0.000 1.193 45 P CA 0.184 63.156 63.100 -0.213 0.000 0.765 45 P CB 0.797 32.411 31.700 -0.144 0.000 0.823 46 S N 0.970 116.571 115.700 -0.166 0.000 2.525 46 S HA 0.351 4.821 4.470 -0.000 0.000 0.290 46 S C 1.328 175.850 174.600 -0.131 0.000 1.152 46 S CA -0.190 57.927 58.200 -0.137 0.000 1.072 46 S CB 0.567 63.688 63.200 -0.131 0.000 1.027 46 S HN 0.563 nan 8.310 nan 0.000 0.500 47 T N 1.296 115.791 114.554 -0.098 0.000 3.051 47 T HA 0.068 4.418 4.350 -0.000 0.000 0.255 47 T C 1.449 176.105 174.700 -0.075 0.000 1.085 47 T CA 0.825 62.876 62.100 -0.082 0.000 1.109 47 T CB -0.350 68.483 68.868 -0.057 0.000 0.921 47 T HN 0.546 nan 8.240 nan 0.000 0.488 48 T N 1.636 116.146 114.554 -0.074 0.000 2.837 48 T HA 0.070 4.420 4.350 -0.000 0.000 0.242 48 T C 0.591 175.250 174.700 -0.068 0.000 1.044 48 T CA 0.552 62.617 62.100 -0.059 0.000 1.202 48 T CB -0.467 68.371 68.868 -0.050 0.000 0.905 48 T HN 0.250 nan 8.240 nan 0.000 0.413 49 D N 1.683 122.034 120.400 -0.082 0.000 2.483 49 D HA 0.206 4.846 4.640 -0.000 0.000 0.220 49 D C 0.666 176.871 176.300 -0.160 0.000 1.173 49 D CA 0.008 53.955 54.000 -0.088 0.000 0.964 49 D CB 0.502 41.260 40.800 -0.070 0.000 1.046 49 D HN 0.280 nan 8.370 nan 0.000 0.517 50 K N 1.539 121.794 120.400 -0.242 0.000 2.262 50 K HA 0.079 4.399 4.320 -0.000 0.000 0.200 50 K C 0.167 176.274 176.600 -0.820 0.000 1.049 50 K CA 0.539 56.484 56.287 -0.570 0.000 0.979 50 K CB 0.520 32.537 32.500 -0.805 0.000 0.773 50 K HN 0.235 nan 8.250 nan 0.000 0.474 51 F N 0.147 120.061 119.950 -0.061 0.000 2.579 51 F HA 0.453 4.979 4.527 -0.000 0.000 0.324 51 F C -0.533 175.226 175.800 -0.069 0.000 1.058 51 F CA -1.472 56.490 58.000 -0.064 0.000 0.944 51 F CB 1.275 40.213 39.000 -0.104 0.000 1.245 51 F HN -0.287 nan 8.300 nan 0.000 0.477 52 L N 1.855 123.171 121.223 0.155 0.000 2.381 52 L HA 0.595 4.935 4.340 -0.000 0.000 0.268 52 L C -0.854 176.054 176.870 0.063 0.000 0.997 52 L CA -0.661 54.219 54.840 0.066 0.000 0.818 52 L CB 1.906 44.011 42.059 0.076 0.000 1.310 52 L HN 0.682 nan 8.230 nan 0.000 0.416 53 R N 4.888 125.395 120.500 0.011 0.000 2.338 53 R HA 0.717 5.057 4.340 -0.000 0.000 0.317 53 R C -1.810 174.539 176.300 0.082 0.000 0.968 53 R CA -0.581 55.552 56.100 0.055 0.000 0.849 53 R CB 0.900 31.221 30.300 0.037 0.000 1.128 53 R HN 0.749 nan 8.270 nan 0.000 0.448 54 L N 4.306 125.596 121.223 0.111 0.000 2.333 54 L HA 0.455 4.795 4.340 -0.000 0.000 0.280 54 L C -0.658 176.163 176.870 -0.082 0.000 1.004 54 L CA -1.090 53.802 54.840 0.088 0.000 0.820 54 L CB 1.878 43.986 42.059 0.083 0.000 1.247 54 L HN 0.620 nan 8.230 nan 0.000 0.416 55 N N 3.457 122.138 118.700 -0.032 0.000 2.408 55 N HA 0.416 5.156 4.740 -0.000 0.000 0.280 55 N C -1.083 174.365 175.510 -0.103 0.000 1.002 55 N CA -0.213 52.795 53.050 -0.071 0.000 0.907 55 N CB 1.628 40.142 38.487 0.045 0.000 1.161 55 N HN 0.372 nan 8.380 nan 0.000 0.488 56 F N 1.034 121.059 119.950 0.125 0.000 2.303 56 F HA 0.214 4.741 4.527 -0.000 0.000 0.368 56 F C 1.080 176.906 175.800 0.044 0.000 1.105 56 F CA -0.801 57.241 58.000 0.070 0.000 1.153 56 F CB 1.050 40.125 39.000 0.125 0.000 1.362 56 F HN 0.188 nan 8.300 nan 0.000 0.511 57 Q N 3.332 123.243 119.800 0.186 0.000 2.349 57 Q HA 0.497 4.836 4.340 -0.000 0.000 0.254 57 Q C -0.083 175.968 176.000 0.086 0.000 0.980 57 Q CA -0.414 55.455 55.803 0.110 0.000 0.924 57 Q CB 1.242 30.026 28.738 0.078 0.000 1.209 57 Q HN 0.820 nan 8.270 nan 0.000 0.445 58 G N 3.417 112.258 108.800 0.067 0.000 2.597 58 G HA2 0.407 4.367 3.960 -0.000 0.000 0.317 58 G HA3 0.407 4.367 3.960 -0.000 0.000 0.317 58 G C -2.196 172.720 174.900 0.026 0.000 1.230 58 G CA -1.407 43.717 45.100 0.039 0.000 0.996 58 G HN 0.515 nan 8.290 nan 0.000 0.490 59 P HA -0.038 nan 4.420 nan 0.000 0.218 59 P C 1.461 178.766 177.300 0.007 0.000 1.149 59 P CA 0.888 63.995 63.100 0.011 0.000 0.817 59 P CB 0.251 31.954 31.700 0.005 0.000 0.785 60 R N -1.284 119.218 120.500 0.004 0.000 2.468 60 R HA 0.519 4.859 4.340 -0.000 0.000 0.280 60 R C 0.358 176.658 176.300 0.000 0.000 0.963 60 R CA 0.280 56.380 56.100 -0.000 0.000 1.083 60 R CB 0.162 30.458 30.300 -0.007 0.000 1.200 60 R HN 0.085 nan 8.270 nan 0.000 0.541 61 G N 0.072 108.877 108.800 0.008 0.000 2.352 61 G HA2 0.094 4.054 3.960 -0.000 0.000 0.302 61 G HA3 0.094 4.054 3.960 -0.000 0.000 0.302 61 G C -1.553 173.362 174.900 0.026 0.000 1.370 61 G CA -0.766 44.340 45.100 0.009 0.000 0.918 61 G HN -0.025 nan 8.290 nan 0.000 0.610 62 T N -0.003 114.568 114.554 0.027 0.000 2.824 62 T HA 0.659 5.009 4.350 -0.000 0.000 0.282 62 T C -0.389 174.340 174.700 0.049 0.000 0.993 62 T CA -0.463 61.670 62.100 0.055 0.000 0.967 62 T CB 1.859 70.755 68.868 0.047 0.000 0.960 62 T HN 0.751 nan 8.240 nan 0.000 0.441 63 V N 2.741 122.724 119.914 0.115 0.000 2.628 63 V HA 0.674 4.794 4.120 -0.000 0.000 0.306 63 V C -0.118 176.079 176.094 0.172 0.000 1.045 63 V CA -0.607 61.770 62.300 0.129 0.000 0.905 63 V CB 2.142 34.039 31.823 0.124 0.000 0.997 63 V HN 0.980 nan 8.190 nan 0.000 0.436 64 S N 3.869 119.625 115.700 0.093 0.000 2.600 64 S HA 0.826 5.296 4.470 -0.000 0.000 0.300 64 S C -1.068 173.665 174.600 0.222 0.000 1.087 64 S CA -0.536 57.702 58.200 0.063 0.000 0.965 64 S CB 1.967 65.176 63.200 0.014 0.000 1.089 64 S HN 0.464 nan 8.310 nan 0.000 0.496 65 L N 1.435 122.797 121.223 0.232 0.000 2.362 65 L HA 0.800 5.140 4.340 -0.000 0.000 0.271 65 L C 0.021 177.126 176.870 0.391 0.000 1.002 65 L CA -0.055 55.001 54.840 0.361 0.000 0.818 65 L CB 1.686 43.887 42.059 0.237 0.000 1.298 65 L HN 0.816 nan 8.230 nan 0.000 0.420 66 G N 3.863 112.909 108.800 0.410 0.000 2.478 66 G HA2 0.635 4.595 3.960 -0.000 0.000 0.317 66 G HA3 0.635 4.595 3.960 -0.000 0.000 0.317 66 G C -1.697 173.348 174.900 0.240 0.000 1.259 66 G CA -0.273 44.958 45.100 0.218 0.000 0.933 66 G HN 0.357 nan 8.290 nan 0.000 0.478 67 L N 1.044 122.406 121.223 0.230 0.000 2.354 67 L HA 0.574 4.914 4.340 -0.000 0.000 0.269 67 L C 0.466 177.511 176.870 0.291 0.000 1.005 67 L CA -0.935 54.051 54.840 0.243 0.000 0.819 67 L CB 2.244 44.397 42.059 0.156 0.000 1.311 67 L HN 0.597 nan 8.230 nan 0.000 0.423 68 R N 1.523 122.182 120.500 0.265 0.000 2.267 68 R HA 0.257 4.597 4.340 -0.000 0.000 0.319 68 R C 0.806 177.119 176.300 0.021 0.000 1.067 68 R CA -0.127 56.032 56.100 0.098 0.000 0.936 68 R CB 0.544 30.907 30.300 0.105 0.000 1.006 68 R HN 0.561 nan 8.270 nan 0.000 0.452 69 R N 2.199 122.650 120.500 -0.081 0.000 2.148 69 R HA -0.166 4.174 4.340 -0.000 0.000 0.227 69 R C 1.655 177.927 176.300 -0.047 0.000 1.103 69 R CA 1.545 57.611 56.100 -0.056 0.000 0.983 69 R CB -0.029 30.216 30.300 -0.092 0.000 0.874 69 R HN 0.742 nan 8.270 nan 0.000 0.451 70 E N 1.440 121.593 120.200 -0.077 0.000 2.153 70 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 70 E C 0.368 177.001 176.600 0.055 0.000 0.988 70 E CA 1.625 57.992 56.400 -0.055 0.000 0.811 70 E CB 0.198 29.841 29.700 -0.094 0.000 0.746 70 E HN 0.433 nan 8.360 nan 0.000 0.466 71 N N -1.120 117.655 118.700 0.126 0.000 2.039 71 N HA 0.038 4.778 4.740 -0.000 0.000 0.228 71 N C 0.175 175.889 175.510 0.340 0.000 1.369 71 N CA 0.049 53.286 53.050 0.313 0.000 0.806 71 N CB 0.044 38.694 38.487 0.273 0.000 1.190 71 N HN 0.158 nan 8.380 nan 0.000 0.506 72 L N -0.332 121.005 121.223 0.189 0.000 4.291 72 L HA -0.261 4.079 4.340 -0.000 0.000 0.413 72 L C -0.927 176.016 176.870 0.122 0.000 1.162 72 L CA 0.545 55.440 54.840 0.091 0.000 0.961 72 L CB -1.820 40.199 42.059 -0.068 0.000 2.095 72 L HN 0.194 nan 8.230 nan 0.000 0.838 73 Y N -0.115 120.203 120.300 0.029 0.000 2.377 73 Y HA 0.302 4.852 4.550 -0.000 0.000 0.330 73 Y C 0.821 176.778 175.900 0.096 0.000 1.108 73 Y CA -0.207 57.912 58.100 0.031 0.000 1.308 73 Y CB 0.995 39.479 38.460 0.040 0.000 1.216 73 Y HN -0.190 nan 8.280 nan 0.000 0.518 74 V N 5.808 125.806 119.914 0.141 0.000 2.508 74 V HA 0.034 4.154 4.120 -0.000 0.000 0.281 74 V C 0.776 177.107 176.094 0.395 0.000 1.041 74 V CA 0.231 62.678 62.300 0.245 0.000 1.016 74 V CB 0.729 32.678 31.823 0.211 0.000 0.984 74 V HN 0.810 nan 8.190 nan 0.000 0.478 75 V N 1.975 122.146 119.914 0.428 0.000 3.635 75 V HA 0.816 4.936 4.120 -0.000 0.000 0.266 75 V C 0.519 176.876 176.094 0.438 0.000 1.316 75 V CA 0.775 63.368 62.300 0.489 0.000 1.060 75 V CB 0.107 32.144 31.823 0.357 0.000 0.820 75 V HN 1.044 nan 8.190 nan 0.000 0.447 76 A N -0.011 123.039 122.820 0.384 0.000 2.515 76 A HA 0.797 5.117 4.320 -0.000 0.000 0.292 76 A C -1.561 176.344 177.584 0.534 0.000 1.065 76 A CA -0.153 52.106 52.037 0.369 0.000 0.641 76 A CB 0.936 20.141 19.000 0.341 0.000 1.306 76 A HN 1.494 nan 8.150 nan 0.000 0.441 77 Y N -1.192 119.305 120.300 0.327 0.000 2.571 77 Y HA 0.802 5.351 4.550 -0.000 0.000 0.341 77 Y C -1.624 174.278 175.900 0.003 0.000 1.076 77 Y CA -1.200 57.053 58.100 0.256 0.000 1.029 77 Y CB 1.348 40.037 38.460 0.383 0.000 1.308 77 Y HN 0.992 nan 8.280 nan 0.000 0.461 78 L N 3.483 124.518 121.223 -0.313 0.000 2.365 78 L HA 1.031 5.371 4.340 -0.000 0.000 0.273 78 L C -1.306 175.456 176.870 -0.180 0.000 1.000 78 L CA -0.720 53.783 54.840 -0.562 0.000 0.819 78 L CB 1.686 43.090 42.059 -1.091 0.000 1.284 78 L HN 1.122 nan 8.230 nan 0.000 0.418 79 A N 5.417 128.152 122.820 -0.141 0.000 2.566 79 A HA 0.609 4.929 4.320 -0.000 0.000 0.297 79 A C -1.083 176.486 177.584 -0.024 0.000 1.059 79 A CA -0.744 51.284 52.037 -0.015 0.000 0.691 79 A CB 1.586 20.654 19.000 0.113 0.000 1.282 79 A HN 0.717 nan 8.150 nan 0.000 0.401 80 M N 2.465 122.049 119.600 -0.027 0.000 2.235 80 M HA 0.264 4.744 4.480 -0.000 0.000 0.351 80 M C 0.237 176.538 176.300 0.002 0.000 1.178 80 M CA -0.490 54.795 55.300 -0.025 0.000 1.143 80 M CB 0.536 33.120 32.600 -0.027 0.000 1.530 80 M HN 0.918 nan 8.290 nan 0.000 0.461 81 D N 1.426 121.829 120.400 0.007 0.000 2.469 81 D HA 0.051 4.691 4.640 -0.000 0.000 0.278 81 D C 0.568 176.870 176.300 0.004 0.000 1.231 81 D CA -0.458 53.554 54.000 0.020 0.000 1.075 81 D CB -0.090 40.730 40.800 0.033 0.000 1.121 81 D HN 0.739 nan 8.370 nan 0.000 0.571 82 N N -1.165 117.538 118.700 0.005 0.000 2.364 82 N HA -0.118 4.622 4.740 -0.000 0.000 0.183 82 N C 1.173 176.681 175.510 -0.004 0.000 1.022 82 N CA 0.994 54.043 53.050 -0.001 0.000 0.883 82 N CB -0.195 38.292 38.487 0.000 0.000 0.965 82 N HN 0.376 nan 8.380 nan 0.000 0.438 83 A N 0.118 122.936 122.820 -0.004 0.000 2.415 83 A HA 0.208 4.528 4.320 -0.000 0.000 0.248 83 A C 0.341 177.919 177.584 -0.011 0.000 1.299 83 A CA -0.414 51.619 52.037 -0.007 0.000 0.899 83 A CB -0.779 18.216 19.000 -0.007 0.000 0.997 83 A HN 0.469 nan 8.150 nan 0.000 0.506 84 N N -1.398 117.294 118.700 -0.012 0.000 2.753 84 N HA -0.143 4.597 4.740 -0.000 0.000 0.251 84 N C -0.493 175.003 175.510 -0.023 0.000 1.097 84 N CA 0.465 53.505 53.050 -0.016 0.000 0.786 84 N CB -1.104 37.374 38.487 -0.014 0.000 1.137 84 N HN 0.264 nan 8.380 nan 0.000 0.566 85 V N 1.459 121.358 119.914 -0.025 0.000 2.461 85 V HA 0.114 4.234 4.120 -0.000 0.000 0.275 85 V C 0.626 176.687 176.094 -0.054 0.000 1.047 85 V CA -0.263 62.015 62.300 -0.037 0.000 0.955 85 V CB 1.266 33.068 31.823 -0.035 0.000 0.988 85 V HN 0.180 nan 8.190 nan 0.000 0.471 86 N N 4.716 123.374 118.700 -0.070 0.000 2.483 86 N HA 0.350 5.090 4.740 -0.000 0.000 0.264 86 N C -0.320 175.098 175.510 -0.153 0.000 1.197 86 N CA -0.033 52.954 53.050 -0.106 0.000 0.927 86 N CB 0.543 38.968 38.487 -0.104 0.000 1.065 86 N HN 0.574 nan 8.380 nan 0.000 0.461 87 R N 1.205 121.574 120.500 -0.218 0.000 2.686 87 R HA 0.671 5.011 4.340 -0.000 0.000 0.283 87 R C -1.309 174.635 176.300 -0.593 0.000 0.978 87 R CA -0.930 54.939 56.100 -0.385 0.000 0.897 87 R CB 1.950 32.015 30.300 -0.393 0.000 1.192 87 R HN 0.476 nan 8.270 nan 0.000 0.457 88 A N 2.730 125.166 122.820 -0.639 0.000 2.318 88 A HA 0.658 4.978 4.320 -0.000 0.000 0.324 88 A C -1.471 175.711 177.584 -0.669 0.000 1.170 88 A CA -0.513 51.203 52.037 -0.535 0.000 0.810 88 A CB 0.627 19.542 19.000 -0.142 0.000 1.198 88 A HN 0.652 nan 8.150 nan 0.000 0.484 89 Y N 1.512 121.629 120.300 -0.304 0.000 2.341 89 Y HA 0.553 5.103 4.550 -0.000 0.000 0.338 89 Y C -0.297 175.542 175.900 -0.102 0.000 0.965 89 Y CA -0.474 57.477 58.100 -0.249 0.000 1.108 89 Y CB 1.499 39.714 38.460 -0.409 0.000 1.180 89 Y HN 0.736 nan 8.280 nan 0.000 0.458 90 Y N -0.557 119.668 120.300 -0.125 0.000 2.576 90 Y HA 0.740 5.290 4.550 0.000 0.000 0.346 90 Y C -1.693 174.070 175.900 -0.227 0.000 1.018 90 Y CA -2.919 55.088 58.100 -0.154 0.000 1.050 90 Y CB 0.959 39.384 38.460 -0.058 0.000 1.280 90 Y HN 0.409 nan 8.280 nan 0.000 0.474 91 F N 2.925 122.946 119.950 0.118 0.000 2.424 91 F HA 0.325 4.852 4.527 -0.000 0.000 0.356 91 F C 1.514 177.382 175.800 0.114 0.000 1.110 91 F CA -0.550 57.461 58.000 0.018 0.000 1.161 91 F CB 1.439 40.483 39.000 0.073 0.000 1.115 91 F HN 0.659 nan 8.300 nan 0.000 0.507 92 K N 3.506 124.001 120.400 0.158 0.000 2.030 92 K HA -0.321 3.999 4.320 -0.000 0.000 0.222 92 K C 1.302 178.046 176.600 0.240 0.000 1.056 92 K CA 2.594 58.995 56.287 0.189 0.000 0.957 92 K CB -0.589 31.965 32.500 0.090 0.000 0.727 92 K HN 0.781 nan 8.250 nan 0.000 0.452 93 N N -0.757 118.057 118.700 0.189 0.000 2.571 93 N HA -0.090 4.650 4.740 -0.000 0.000 0.189 93 N C 0.994 176.607 175.510 0.171 0.000 1.154 93 N CA 0.367 53.507 53.050 0.150 0.000 0.907 93 N CB 0.231 38.780 38.487 0.103 0.000 0.977 93 N HN 0.256 nan 8.380 nan 0.000 0.449 94 Q N -0.049 119.898 119.800 0.246 0.000 2.396 94 Q HA 0.345 4.685 4.340 -0.000 0.000 0.220 94 Q C 0.326 176.490 176.000 0.274 0.000 0.900 94 Q CA 0.275 56.240 55.803 0.271 0.000 0.925 94 Q CB 1.338 30.288 28.738 0.353 0.000 1.065 94 Q HN 0.515 nan 8.270 nan 0.000 0.535 95 I N 0.203 120.892 120.570 0.199 0.000 2.882 95 I HA 0.186 4.356 4.170 -0.000 0.000 0.298 95 I C -1.118 174.941 176.117 -0.097 0.000 1.462 95 I CA -0.482 60.833 61.300 0.026 0.000 1.000 95 I CB 2.312 40.154 38.000 -0.264 0.000 1.340 95 I HN 0.032 nan 8.210 nan 0.000 0.462 96 T N 1.134 115.603 114.554 -0.141 0.000 2.936 96 T HA 0.276 4.626 4.350 -0.000 0.000 0.282 96 T C 0.906 175.420 174.700 -0.310 0.000 1.003 96 T CA 0.154 62.151 62.100 -0.172 0.000 1.005 96 T CB 1.723 70.550 68.868 -0.067 0.000 1.097 96 T HN 0.607 nan 8.240 nan 0.000 0.532 97 S N 0.468 116.008 115.700 -0.267 0.000 2.359 97 S HA -0.130 4.340 4.470 -0.000 0.000 0.224 97 S C 2.350 176.832 174.600 -0.197 0.000 1.035 97 S CA 1.583 59.627 58.200 -0.262 0.000 1.018 97 S CB -1.237 61.870 63.200 -0.154 0.000 0.876 97 S HN 0.930 nan 8.310 nan 0.000 0.448 98 A N 0.937 123.675 122.820 -0.137 0.000 1.902 98 A HA -0.104 4.216 4.320 -0.000 0.000 0.217 98 A C 1.987 179.497 177.584 -0.123 0.000 1.181 98 A CA 1.725 53.700 52.037 -0.103 0.000 0.623 98 A CB -0.712 18.249 19.000 -0.064 0.000 0.818 98 A HN 0.734 nan 8.150 nan 0.000 0.443 99 E N -0.857 119.256 120.200 -0.146 0.000 2.106 99 E HA -0.136 4.214 4.350 -0.000 0.000 0.192 99 E C 1.881 178.284 176.600 -0.328 0.000 0.984 99 E CA 0.980 57.275 56.400 -0.174 0.000 0.806 99 E CB -0.212 29.414 29.700 -0.124 0.000 0.750 99 E HN 0.453 nan 8.360 nan 0.000 0.458 100 L N 0.958 121.956 121.223 -0.375 0.000 2.083 100 L HA -0.132 4.208 4.340 -0.000 0.000 0.209 100 L C 2.183 178.899 176.870 -0.255 0.000 1.083 100 L CA 1.770 56.372 54.840 -0.397 0.000 0.752 100 L CB -0.537 41.275 42.059 -0.412 0.000 0.899 100 L HN 0.037 nan 8.230 nan 0.000 0.433 101 T N -0.559 113.883 114.554 -0.187 0.000 2.788 101 T HA -0.127 4.222 4.350 -0.000 0.000 0.268 101 T C 1.840 176.477 174.700 -0.105 0.000 1.044 101 T CA 1.253 63.285 62.100 -0.113 0.000 1.139 101 T CB -0.317 68.495 68.868 -0.093 0.000 0.867 101 T HN 0.499 nan 8.240 nan 0.000 0.454 102 A N 0.731 123.472 122.820 -0.133 0.000 1.968 102 A HA 0.110 4.430 4.320 -0.000 0.000 0.217 102 A C 2.166 179.657 177.584 -0.155 0.000 1.169 102 A CA 0.882 52.853 52.037 -0.111 0.000 0.638 102 A CB -0.537 18.412 19.000 -0.084 0.000 0.812 102 A HN 0.400 nan 8.150 nan 0.000 0.446 103 L N -1.875 119.172 121.223 -0.293 0.000 2.068 103 L HA 0.194 4.533 4.340 -0.000 0.000 0.204 103 L C -0.239 176.358 176.870 -0.455 0.000 1.076 103 L CA 1.585 56.128 54.840 -0.494 0.000 0.753 103 L CB -0.213 41.318 42.059 -0.881 0.000 0.910 103 L HN 0.230 nan 8.230 nan 0.000 0.439 104 F N -0.054 119.833 119.950 -0.105 0.000 2.453 104 F HA 0.428 4.955 4.527 -0.000 0.000 0.358 104 F C -1.769 173.978 175.800 -0.087 0.000 1.129 104 F CA -2.889 55.057 58.000 -0.089 0.000 1.200 104 F CB 0.176 39.114 39.000 -0.104 0.000 1.431 104 F HN -0.048 nan 8.300 nan 0.000 0.503 105 P HA -0.180 nan 4.420 nan 0.000 0.218 105 P C 1.476 178.788 177.300 0.019 0.000 1.149 105 P CA 1.258 64.373 63.100 0.025 0.000 0.817 105 P CB 0.205 31.911 31.700 0.010 0.000 0.785 106 E N -0.415 119.804 120.200 0.031 0.000 2.515 106 E HA -0.041 4.309 4.350 -0.000 0.000 0.201 106 E C 0.026 176.612 176.600 -0.025 0.000 1.071 106 E CA 0.645 57.044 56.400 -0.002 0.000 0.880 106 E CB -0.509 29.186 29.700 -0.009 0.000 0.828 106 E HN 0.094 nan 8.360 nan 0.000 0.540 107 V N 2.799 122.703 119.914 -0.017 0.000 2.417 107 V HA 0.180 4.300 4.120 -0.000 0.000 0.291 107 V C 0.423 176.490 176.094 -0.046 0.000 1.024 107 V CA -0.981 61.288 62.300 -0.051 0.000 0.861 107 V CB 1.578 33.357 31.823 -0.074 0.000 0.985 107 V HN 0.185 nan 8.190 nan 0.000 0.436 108 V N 3.975 123.856 119.914 -0.055 0.000 2.834 108 V HA 0.332 4.452 4.120 -0.000 0.000 0.301 108 V C 1.314 177.374 176.094 -0.057 0.000 1.066 108 V CA -0.088 62.182 62.300 -0.049 0.000 1.052 108 V CB 1.205 33.003 31.823 -0.043 0.000 1.021 108 V HN 0.530 nan 8.190 nan 0.000 0.480 109 V N 2.853 122.736 119.914 -0.052 0.000 2.317 109 V HA -0.295 3.825 4.120 -0.000 0.000 0.251 109 V C 2.911 178.978 176.094 -0.045 0.000 1.065 109 V CA 2.914 65.182 62.300 -0.053 0.000 1.049 109 V CB -1.576 30.221 31.823 -0.044 0.000 0.651 109 V HN 1.182 nan 8.190 nan 0.000 0.450 110 A N 0.103 122.899 122.820 -0.041 0.000 2.019 110 A HA -0.172 4.148 4.320 -0.000 0.000 0.219 110 A C 1.765 179.316 177.584 -0.054 0.000 1.164 110 A CA 1.790 53.804 52.037 -0.037 0.000 0.644 110 A CB -0.504 18.477 19.000 -0.032 0.000 0.805 110 A HN 0.611 nan 8.150 nan 0.000 0.449 111 N N 0.278 118.931 118.700 -0.077 0.000 2.276 111 N HA 0.076 4.816 4.740 -0.000 0.000 0.212 111 N C -0.419 174.983 175.510 -0.181 0.000 1.127 111 N CA 0.162 53.138 53.050 -0.124 0.000 0.834 111 N CB 0.318 38.728 38.487 -0.127 0.000 1.014 111 N HN 0.620 nan 8.380 nan 0.000 0.491 112 Q N 0.741 120.475 119.800 -0.110 0.000 2.296 112 Q HA 0.268 4.607 4.340 -0.000 0.000 0.257 112 Q C -0.269 175.735 176.000 0.007 0.000 0.942 112 Q CA -0.033 55.732 55.803 -0.063 0.000 0.939 112 Q CB 1.855 30.581 28.738 -0.020 0.000 1.198 112 Q HN -0.016 nan 8.270 nan 0.000 0.429 113 K N 2.461 122.813 120.400 -0.081 0.000 2.345 113 K HA 0.185 4.504 4.320 -0.000 0.000 0.255 113 K C -1.044 175.400 176.600 -0.259 0.000 0.934 113 K CA -0.546 55.684 56.287 -0.094 0.000 0.801 113 K CB 1.586 34.026 32.500 -0.101 0.000 1.137 113 K HN 0.529 nan 8.250 nan 0.000 0.424 114 Q N 5.239 124.790 119.800 -0.415 0.000 2.288 114 Q HA 0.179 4.519 4.340 -0.000 0.000 0.258 114 Q C -0.718 175.042 176.000 -0.400 0.000 0.957 114 Q CA -0.449 54.882 55.803 -0.786 0.000 0.919 114 Q CB 0.721 29.129 28.738 -0.550 0.000 1.185 114 Q HN 0.611 nan 8.270 nan 0.000 0.408 115 L N 4.175 125.123 121.223 -0.458 0.000 2.453 115 L HA -0.021 4.319 4.340 -0.000 0.000 0.272 115 L C 0.973 177.697 176.870 -0.243 0.000 1.182 115 L CA -0.052 54.559 54.840 -0.381 0.000 0.858 115 L CB 0.558 42.181 42.059 -0.726 0.000 1.120 115 L HN 0.786 nan 8.230 nan 0.000 0.474 116 E N 1.465 121.606 120.200 -0.098 0.000 2.274 116 E HA -0.110 4.240 4.350 -0.000 0.000 0.194 116 E C -0.608 176.084 176.600 0.154 0.000 0.996 116 E CA 0.909 57.345 56.400 0.059 0.000 0.840 116 E CB -0.059 29.730 29.700 0.149 0.000 0.772 116 E HN 0.526 nan 8.360 nan 0.000 0.491 117 Y N -1.579 118.799 120.300 0.130 0.000 2.631 117 Y HA 0.754 5.304 4.550 -0.000 0.000 0.328 117 Y C 0.867 176.921 175.900 0.256 0.000 1.118 117 Y CA -1.885 56.314 58.100 0.165 0.000 1.206 117 Y CB 0.152 38.703 38.460 0.151 0.000 1.337 117 Y HN -0.171 nan 8.280 nan 0.000 0.515 118 G N 0.214 109.210 108.800 0.327 0.000 2.539 118 G HA2 0.272 4.232 3.960 -0.000 0.000 0.258 118 G HA3 0.272 4.232 3.960 -0.000 0.000 0.258 118 G C 0.356 175.218 174.900 -0.062 0.000 1.202 118 G CA -0.449 44.732 45.100 0.135 0.000 0.851 118 G HN 0.836 nan 8.290 nan 0.000 0.556 119 E N 0.485 120.350 120.200 -0.558 0.000 2.482 119 E HA -0.079 4.271 4.350 -0.000 0.000 0.196 119 E C 0.180 176.493 176.600 -0.477 0.000 1.047 119 E CA 0.143 55.856 56.400 -1.145 0.000 0.869 119 E CB -0.351 28.579 29.700 -1.283 0.000 0.836 119 E HN 0.635 nan 8.360 nan 0.000 0.520 120 D N 0.048 120.322 120.400 -0.210 0.000 2.339 120 D HA -0.044 4.596 4.640 -0.000 0.000 0.245 120 D C 0.598 176.867 176.300 -0.052 0.000 1.115 120 D CA -0.619 53.301 54.000 -0.132 0.000 0.917 120 D CB 0.650 41.446 40.800 -0.005 0.000 1.192 120 D HN -0.006 nan 8.370 nan 0.000 0.428 121 Y N -0.065 120.232 120.300 -0.005 0.000 2.151 121 Y HA -0.321 4.229 4.550 -0.000 0.000 0.284 121 Y C 2.863 178.772 175.900 0.015 0.000 1.166 121 Y CA 1.568 59.669 58.100 0.002 0.000 1.163 121 Y CB -0.146 38.311 38.460 -0.005 0.000 0.974 121 Y HN 0.446 nan 8.280 nan 0.000 0.511 122 Q N 0.572 120.485 119.800 0.187 0.000 2.045 122 Q HA -0.240 4.100 4.340 -0.000 0.000 0.206 122 Q C 2.322 178.374 176.000 0.086 0.000 0.991 122 Q CA 2.178 58.047 55.803 0.111 0.000 0.851 122 Q CB -0.624 28.169 28.738 0.092 0.000 0.911 122 Q HN 0.434 nan 8.270 nan 0.000 0.418 123 A N -0.077 122.804 122.820 0.101 0.000 1.877 123 A HA -0.139 4.181 4.320 -0.000 0.000 0.216 123 A C 2.166 179.787 177.584 0.063 0.000 1.186 123 A CA 1.602 53.707 52.037 0.112 0.000 0.620 123 A CB -0.767 18.346 19.000 0.189 0.000 0.822 123 A HN 0.485 nan 8.150 nan 0.000 0.443 124 I N -0.575 120.070 120.570 0.125 0.000 2.252 124 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 124 I C 2.449 178.543 176.117 -0.039 0.000 1.102 124 I CA 1.550 62.883 61.300 0.054 0.000 1.385 124 I CB -0.544 37.593 38.000 0.229 0.000 1.064 124 I HN 0.410 nan 8.210 nan 0.000 0.414 125 E N 1.102 121.318 120.200 0.027 0.000 2.110 125 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 125 E C 2.139 178.713 176.600 -0.043 0.000 0.988 125 E CA 1.133 57.530 56.400 -0.005 0.000 0.804 125 E CB -0.017 29.691 29.700 0.014 0.000 0.745 125 E HN 0.432 nan 8.360 nan 0.000 0.458 126 K N 0.489 120.862 120.400 -0.045 0.000 2.097 126 K HA -0.069 4.251 4.320 -0.000 0.000 0.206 126 K C 1.706 178.248 176.600 -0.097 0.000 1.049 126 K CA 0.871 57.125 56.287 -0.054 0.000 0.933 126 K CB -0.028 32.454 32.500 -0.031 0.000 0.717 126 K HN 0.103 nan 8.250 nan 0.000 0.442 127 N N 0.497 119.087 118.700 -0.183 0.000 2.463 127 N HA -0.028 4.712 4.740 -0.000 0.000 0.181 127 N C 1.386 176.795 175.510 -0.168 0.000 1.078 127 N CA 0.490 53.396 53.050 -0.240 0.000 0.902 127 N CB 0.307 38.467 38.487 -0.544 0.000 0.970 127 N HN 0.144 nan 8.380 nan 0.000 0.451 128 A N 1.173 123.918 122.820 -0.126 0.000 2.167 128 A HA -0.013 4.307 4.320 -0.000 0.000 0.214 128 A C 0.735 178.283 177.584 -0.060 0.000 1.151 128 A CA 0.293 52.282 52.037 -0.080 0.000 0.735 128 A CB -0.099 18.866 19.000 -0.059 0.000 0.802 128 A HN 0.186 nan 8.150 nan 0.000 0.467 129 K N -0.476 119.888 120.400 -0.059 0.000 3.278 129 K HA -0.169 4.151 4.320 -0.000 0.000 0.270 129 K C -0.877 175.700 176.600 -0.039 0.000 0.955 129 K CA 0.596 56.856 56.287 -0.044 0.000 0.723 129 K CB -1.619 30.857 32.500 -0.040 0.000 1.382 129 K HN 0.618 nan 8.250 nan 0.000 0.461 130 I N 1.155 121.701 120.570 -0.040 0.000 2.416 130 I HA -0.028 4.142 4.170 -0.000 0.000 0.288 130 I C 1.850 177.948 176.117 -0.032 0.000 1.051 130 I CA 0.206 61.483 61.300 -0.038 0.000 1.375 130 I CB 1.030 39.004 38.000 -0.043 0.000 1.407 130 I HN 0.290 nan 8.210 nan 0.000 0.516 131 T N -0.258 114.279 114.554 -0.029 0.000 3.086 131 T HA 0.084 4.434 4.350 -0.000 0.000 0.250 131 T C 0.676 175.362 174.700 -0.022 0.000 1.074 131 T CA -0.095 61.991 62.100 -0.024 0.000 0.988 131 T CB -0.198 68.657 68.868 -0.022 0.000 0.988 131 T HN 0.671 nan 8.240 nan 0.000 0.530 132 T N -1.867 112.672 114.554 -0.026 0.000 2.950 132 T HA 0.688 5.038 4.350 -0.000 0.000 0.288 132 T C 1.087 175.773 174.700 -0.024 0.000 1.035 132 T CA -0.138 61.948 62.100 -0.023 0.000 1.028 132 T CB 1.233 70.086 68.868 -0.025 0.000 1.109 132 T HN 0.733 nan 8.240 nan 0.000 0.514 133 G N 2.354 111.142 108.800 -0.020 0.000 2.614 133 G HA2 -0.355 3.605 3.960 -0.000 0.000 0.303 133 G HA3 -0.355 3.605 3.960 -0.000 0.000 0.303 133 G C 0.407 175.296 174.900 -0.019 0.000 1.270 133 G CA 0.809 45.898 45.100 -0.019 0.000 0.988 133 G HN 1.246 nan 8.290 nan 0.000 0.551 134 D N 0.674 121.061 120.400 -0.021 0.000 2.349 134 D HA 0.107 4.747 4.640 -0.000 0.000 0.224 134 D C 1.330 177.617 176.300 -0.022 0.000 1.029 134 D CA 1.068 55.057 54.000 -0.019 0.000 0.879 134 D CB -0.273 40.516 40.800 -0.018 0.000 0.906 134 D HN 0.931 nan 8.370 nan 0.000 0.528 135 Q N -0.744 119.039 119.800 -0.027 0.000 2.494 135 Q HA -0.211 4.129 4.340 -0.000 0.000 0.266 135 Q C -0.209 175.769 176.000 -0.036 0.000 1.053 135 Q CA 0.930 56.715 55.803 -0.030 0.000 1.029 135 Q CB -2.444 26.280 28.738 -0.024 0.000 1.423 135 Q HN 0.611 nan 8.270 nan 0.000 0.516 136 S N -0.678 114.995 115.700 -0.045 0.000 2.758 136 S HA 0.531 5.001 4.470 -0.000 0.000 0.292 136 S C 1.056 175.606 174.600 -0.083 0.000 1.131 136 S CA -0.363 57.802 58.200 -0.059 0.000 0.997 136 S CB 1.633 64.795 63.200 -0.063 0.000 1.111 136 S HN 0.423 nan 8.310 nan 0.000 0.552 137 R N 0.609 121.037 120.500 -0.120 0.000 2.159 137 R HA -0.093 4.247 4.340 -0.000 0.000 0.237 137 R C 1.914 178.129 176.300 -0.143 0.000 1.131 137 R CA 1.535 57.547 56.100 -0.146 0.000 0.982 137 R CB -0.592 29.567 30.300 -0.234 0.000 0.868 137 R HN 0.714 nan 8.270 nan 0.000 0.453 138 K N 1.173 121.494 120.400 -0.131 0.000 2.152 138 K HA -0.210 4.110 4.320 -0.000 0.000 0.206 138 K C 1.711 178.254 176.600 -0.094 0.000 1.048 138 K CA 1.831 58.053 56.287 -0.108 0.000 0.933 138 K CB 0.019 32.471 32.500 -0.080 0.000 0.721 138 K HN 0.127 nan 8.250 nan 0.000 0.447 139 E N 0.687 120.838 120.200 -0.083 0.000 2.338 139 E HA -0.089 4.261 4.350 -0.000 0.000 0.197 139 E C 1.536 178.086 176.600 -0.084 0.000 1.007 139 E CA 0.718 57.075 56.400 -0.071 0.000 0.849 139 E CB 0.003 29.668 29.700 -0.057 0.000 0.774 139 E HN 0.385 nan 8.360 nan 0.000 0.506 140 L N -1.356 119.804 121.223 -0.104 0.000 2.375 140 L HA 0.239 4.578 4.340 -0.000 0.000 0.215 140 L C 1.320 178.097 176.870 -0.155 0.000 1.108 140 L CA 0.202 54.973 54.840 -0.116 0.000 0.830 140 L CB -0.513 41.477 42.059 -0.116 0.000 0.959 140 L HN 0.288 nan 8.230 nan 0.000 0.457 141 G N 0.358 109.048 108.800 -0.184 0.000 2.660 141 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.215 141 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.215 141 G C -0.940 173.726 174.900 -0.391 0.000 1.345 141 G CA -0.521 44.411 45.100 -0.279 0.000 0.877 141 G HN 0.053 nan 8.290 nan 0.000 0.549 142 L N -0.237 120.572 121.223 -0.690 0.000 2.397 142 L HA 0.858 5.198 4.340 -0.000 0.000 0.251 142 L C 0.642 177.002 176.870 -0.850 0.000 1.064 142 L CA -0.269 54.130 54.840 -0.736 0.000 0.859 142 L CB 2.254 43.846 42.059 -0.778 0.000 1.468 142 L HN 2.573 nan 8.230 nan 0.000 0.411 143 G N -0.143 108.387 108.800 -0.451 0.000 2.375 143 G HA2 0.042 4.002 3.960 -0.000 0.000 0.663 143 G HA3 0.042 4.002 3.960 -0.000 0.000 0.663 143 G C -0.099 174.648 174.900 -0.254 0.000 1.391 143 G CA -0.730 44.249 45.100 -0.201 0.000 0.949 143 G HN 0.330 nan 8.290 nan 0.000 0.646 144 I N 0.822 121.188 120.570 -0.340 0.000 2.163 144 I HA -0.142 4.027 4.170 -0.000 0.000 0.243 144 I C 2.531 178.467 176.117 -0.301 0.000 1.085 144 I CA 1.668 62.720 61.300 -0.413 0.000 1.347 144 I CB -0.922 36.652 38.000 -0.709 0.000 1.044 144 I HN 0.588 nan 8.210 nan 0.000 0.408 145 N N 0.789 119.327 118.700 -0.271 0.000 2.223 145 N HA -0.142 4.598 4.740 -0.000 0.000 0.185 145 N C 1.967 177.382 175.510 -0.159 0.000 1.016 145 N CA 0.755 53.692 53.050 -0.189 0.000 0.863 145 N CB -0.341 38.053 38.487 -0.154 0.000 0.983 145 N HN 0.347 nan 8.380 nan 0.000 0.429 146 L N 0.044 121.161 121.223 -0.177 0.000 2.072 146 L HA -0.081 4.258 4.340 -0.000 0.000 0.205 146 L C 2.014 178.792 176.870 -0.152 0.000 1.079 146 L CA 0.786 55.529 54.840 -0.162 0.000 0.752 146 L CB -0.192 41.747 42.059 -0.200 0.000 0.906 146 L HN 0.117 nan 8.230 nan 0.000 0.436 147 L N 0.386 121.496 121.223 -0.189 0.000 2.042 147 L HA -0.239 4.101 4.340 -0.000 0.000 0.210 147 L C 2.282 179.060 176.870 -0.154 0.000 1.076 147 L CA 1.821 56.540 54.840 -0.201 0.000 0.749 147 L CB -0.459 41.427 42.059 -0.288 0.000 0.893 147 L HN 0.168 nan 8.230 nan 0.000 0.432 148 I N -1.126 119.354 120.570 -0.150 0.000 2.163 148 I HA -0.327 3.843 4.170 -0.000 0.000 0.243 148 I C 2.205 178.276 176.117 -0.077 0.000 1.085 148 I CA 1.773 63.008 61.300 -0.107 0.000 1.347 148 I CB -0.728 37.211 38.000 -0.103 0.000 1.044 148 I HN 0.281 nan 8.210 nan 0.000 0.408 149 T N 0.743 115.250 114.554 -0.079 0.000 2.746 149 T HA -0.146 4.204 4.350 -0.000 0.000 0.267 149 T C 1.933 176.608 174.700 -0.042 0.000 1.039 149 T CA 1.224 63.287 62.100 -0.061 0.000 1.142 149 T CB -0.093 68.735 68.868 -0.066 0.000 0.866 149 T HN 0.158 nan 8.240 nan 0.000 0.444 150 M N 0.551 120.136 119.600 -0.024 0.000 2.159 150 M HA 0.089 4.569 4.480 -0.000 0.000 0.263 150 M C 2.300 178.629 176.300 0.049 0.000 1.063 150 M CA 1.198 56.525 55.300 0.044 0.000 1.110 150 M CB -1.160 31.497 32.600 0.095 0.000 1.374 150 M HN 0.279 nan 8.290 nan 0.000 0.411 151 I N 0.248 120.827 120.570 0.015 0.000 2.286 151 I HA -0.297 3.873 4.170 -0.000 0.000 0.248 151 I C 1.827 177.865 176.117 -0.132 0.000 1.115 151 I CA 1.029 62.261 61.300 -0.115 0.000 1.392 151 I CB -0.485 37.482 38.000 -0.055 0.000 1.065 151 I HN 0.254 nan 8.210 nan 0.000 0.418 152 D N 0.871 121.225 120.400 -0.077 0.000 2.218 152 D HA -0.128 4.512 4.640 -0.000 0.000 0.204 152 D C 2.137 178.394 176.300 -0.071 0.000 0.976 152 D CA 1.447 55.408 54.000 -0.065 0.000 0.853 152 D CB -0.250 40.521 40.800 -0.048 0.000 0.939 152 D HN 0.433 nan 8.370 nan 0.000 0.481 153 G N 0.594 109.348 108.800 -0.076 0.000 2.534 153 G HA2 -0.078 3.882 3.960 -0.000 0.000 0.217 153 G HA3 -0.078 3.882 3.960 -0.000 0.000 0.217 153 G C 1.652 176.495 174.900 -0.096 0.000 1.128 153 G CA 1.035 46.094 45.100 -0.069 0.000 0.784 153 G HN 0.368 nan 8.290 nan 0.000 0.542 154 V N -2.854 116.960 119.914 -0.166 0.000 3.484 154 V HA 0.299 4.419 4.120 -0.000 0.000 0.252 154 V C 0.683 176.709 176.094 -0.113 0.000 1.282 154 V CA -0.138 62.059 62.300 -0.171 0.000 1.104 154 V CB -0.472 31.142 31.823 -0.348 0.000 0.868 154 V HN 0.226 nan 8.190 nan 0.000 0.457 155 N N 2.387 121.013 118.700 -0.124 0.000 2.438 155 N HA 0.050 4.790 4.740 -0.000 0.000 0.267 155 N C -0.205 175.279 175.510 -0.042 0.000 1.222 155 N CA 0.112 53.118 53.050 -0.073 0.000 0.930 155 N CB 0.090 38.537 38.487 -0.066 0.000 1.083 155 N HN 0.465 nan 8.380 nan 0.000 0.476 156 K N 1.250 121.635 120.400 -0.026 0.000 3.148 156 K HA -0.208 4.112 4.320 -0.000 0.000 0.267 156 K C -0.981 175.609 176.600 -0.015 0.000 0.996 156 K CA 0.881 57.158 56.287 -0.017 0.000 0.737 156 K CB -0.799 31.690 32.500 -0.017 0.000 1.308 156 K HN 0.686 nan 8.250 nan 0.000 0.470 157 K N -0.314 120.079 120.400 -0.012 0.000 2.533 157 K HA 0.387 4.707 4.320 -0.000 0.000 0.272 157 K C -0.150 176.451 176.600 0.001 0.000 0.985 157 K CA -0.897 55.383 56.287 -0.011 0.000 0.876 157 K CB 2.195 34.682 32.500 -0.022 0.000 1.452 157 K HN 0.040 nan 8.250 nan 0.000 0.439 158 V N -0.554 119.362 119.914 0.002 0.000 2.740 158 V HA 0.216 4.336 4.120 -0.000 0.000 0.303 158 V C 0.340 176.438 176.094 0.007 0.000 1.054 158 V CA -0.456 61.852 62.300 0.012 0.000 1.106 158 V CB 0.560 32.388 31.823 0.009 0.000 0.957 158 V HN 0.720 nan 8.190 nan 0.000 0.486 159 R N 3.085 123.596 120.500 0.018 0.000 2.421 159 R HA 0.424 4.764 4.340 -0.000 0.000 0.305 159 R C -1.116 175.178 176.300 -0.011 0.000 1.039 159 R CA -0.163 55.929 56.100 -0.013 0.000 1.003 159 R CB 0.536 30.823 30.300 -0.021 0.000 0.959 159 R HN 0.762 nan 8.270 nan 0.000 0.427 160 V N 6.590 126.492 119.914 -0.021 0.000 2.407 160 V HA 0.076 4.196 4.120 -0.000 0.000 0.291 160 V C 1.238 177.326 176.094 -0.012 0.000 1.018 160 V CA -0.640 61.653 62.300 -0.012 0.000 0.842 160 V CB 1.631 33.445 31.823 -0.015 0.000 0.996 160 V HN 0.745 nan 8.190 nan 0.000 0.426 161 V N 4.458 124.374 119.914 0.002 0.000 2.278 161 V HA -0.293 3.827 4.120 -0.000 0.000 0.251 161 V C 2.365 178.447 176.094 -0.020 0.000 1.062 161 V CA 2.253 64.561 62.300 0.014 0.000 1.038 161 V CB -0.759 31.077 31.823 0.022 0.000 0.646 161 V HN 0.911 nan 8.190 nan 0.000 0.447 162 K N -0.086 120.296 120.400 -0.031 0.000 2.063 162 K HA -0.211 4.109 4.320 -0.000 0.000 0.208 162 K C 1.919 178.503 176.600 -0.026 0.000 1.048 162 K CA 1.841 58.104 56.287 -0.040 0.000 0.928 162 K CB -0.374 32.105 32.500 -0.034 0.000 0.713 162 K HN 0.499 nan 8.250 nan 0.000 0.442 163 D N 0.493 120.882 120.400 -0.017 0.000 2.149 163 D HA -0.151 4.489 4.640 -0.000 0.000 0.201 163 D C 1.884 178.193 176.300 0.014 0.000 0.972 163 D CA 0.898 54.893 54.000 -0.009 0.000 0.835 163 D CB -0.014 40.773 40.800 -0.022 0.000 0.966 163 D HN 0.353 nan 8.370 nan 0.000 0.476 164 E N 1.031 121.234 120.200 0.005 0.000 2.051 164 E HA -0.157 4.193 4.350 -0.000 0.000 0.192 164 E C 2.025 178.673 176.600 0.079 0.000 0.991 164 E CA 1.084 57.494 56.400 0.016 0.000 0.799 164 E CB 0.031 29.742 29.700 0.018 0.000 0.748 164 E HN 0.113 nan 8.360 nan 0.000 0.449 165 A N 1.366 124.220 122.820 0.056 0.000 1.902 165 A HA -0.189 4.131 4.320 -0.000 0.000 0.217 165 A C 2.216 179.814 177.584 0.023 0.000 1.181 165 A CA 1.643 53.703 52.037 0.037 0.000 0.623 165 A CB -0.521 18.418 19.000 -0.102 0.000 0.818 165 A HN 0.221 nan 8.150 nan 0.000 0.443 166 R N -1.817 118.689 120.500 0.010 0.000 2.096 166 R HA -0.088 4.252 4.340 -0.000 0.000 0.235 166 R C 2.046 178.346 176.300 -0.001 0.000 1.127 166 R CA 1.526 57.622 56.100 -0.006 0.000 0.968 166 R CB -0.528 29.765 30.300 -0.012 0.000 0.861 166 R HN 0.669 nan 8.270 nan 0.000 0.440 167 F N 1.542 121.434 119.950 -0.096 0.000 2.102 167 F HA -0.183 4.344 4.527 -0.000 0.000 0.298 167 F C 1.865 177.613 175.800 -0.086 0.000 1.105 167 F CA 1.399 59.326 58.000 -0.121 0.000 1.239 167 F CB -0.179 38.712 39.000 -0.181 0.000 0.991 167 F HN -0.109 nan 8.300 nan 0.000 0.474 168 L N 0.227 121.228 121.223 -0.370 0.000 2.042 168 L HA -0.258 4.082 4.340 -0.000 0.000 0.210 168 L C 2.543 179.308 176.870 -0.175 0.000 1.076 168 L CA 1.323 55.957 54.840 -0.343 0.000 0.749 168 L CB -0.808 41.259 42.059 0.013 0.000 0.893 168 L HN 0.295 nan 8.230 nan 0.000 0.432 169 L N -0.684 120.502 121.223 -0.061 0.000 2.042 169 L HA -0.264 4.076 4.340 -0.000 0.000 0.210 169 L C 2.515 179.350 176.870 -0.057 0.000 1.076 169 L CA 1.104 55.953 54.840 0.016 0.000 0.749 169 L CB -0.434 41.622 42.059 -0.006 0.000 0.893 169 L HN 0.258 nan 8.230 nan 0.000 0.432 170 I N -0.079 120.399 120.570 -0.153 0.000 2.286 170 I HA -0.164 4.006 4.170 -0.000 0.000 0.245 170 I C 2.845 178.847 176.117 -0.191 0.000 1.104 170 I CA 1.438 62.635 61.300 -0.171 0.000 1.397 170 I CB -1.596 36.295 38.000 -0.182 0.000 1.072 170 I HN 0.146 nan 8.210 nan 0.000 0.417 171 A N 1.299 123.906 122.820 -0.354 0.000 1.908 171 A HA -0.172 4.148 4.320 -0.000 0.000 0.218 171 A C 2.382 179.963 177.584 -0.005 0.000 1.181 171 A CA 1.478 53.353 52.037 -0.270 0.000 0.627 171 A CB -0.782 17.856 19.000 -0.603 0.000 0.818 171 A HN 0.371 nan 8.150 nan 0.000 0.445 172 I N -0.689 119.866 120.570 -0.025 0.000 2.179 172 I HA -0.311 3.859 4.170 -0.000 0.000 0.242 172 I C 2.795 178.967 176.117 0.091 0.000 1.088 172 I CA 1.593 62.925 61.300 0.054 0.000 1.357 172 I CB -0.458 37.574 38.000 0.054 0.000 1.051 172 I HN 0.442 nan 8.210 nan 0.000 0.409 173 Q N -0.152 119.702 119.800 0.090 0.000 2.119 173 Q HA -0.125 4.215 4.340 -0.000 0.000 0.201 173 Q C 2.158 178.224 176.000 0.109 0.000 0.972 173 Q CA 1.175 57.032 55.803 0.090 0.000 0.847 173 Q CB -0.038 28.712 28.738 0.021 0.000 0.903 173 Q HN 0.433 nan 8.270 nan 0.000 0.433 174 M N 0.044 119.709 119.600 0.108 0.000 2.562 174 M HA -0.032 4.448 4.480 -0.000 0.000 0.257 174 M C 1.699 178.209 176.300 0.350 0.000 1.099 174 M CA 1.137 56.562 55.300 0.209 0.000 1.099 174 M CB -0.507 32.159 32.600 0.109 0.000 1.427 174 M HN 0.339 nan 8.290 nan 0.000 0.489 175 T N -2.745 111.971 114.554 0.270 0.000 3.478 175 T HA 0.351 4.701 4.350 -0.000 0.000 0.223 175 T C 1.930 176.678 174.700 0.080 0.000 0.958 175 T CA 0.522 62.779 62.100 0.262 0.000 1.324 175 T CB -0.494 68.586 68.868 0.354 0.000 1.262 175 T HN 0.105 nan 8.240 nan 0.000 0.379 176 A N 2.106 124.948 122.820 0.036 0.000 1.865 176 A HA -0.128 4.192 4.320 -0.000 0.000 0.217 176 A C 2.374 179.876 177.584 -0.137 0.000 1.191 176 A CA 1.895 53.882 52.037 -0.083 0.000 0.623 176 A CB -0.876 18.058 19.000 -0.111 0.000 0.826 176 A HN 0.612 nan 8.150 nan 0.000 0.444 177 E N -0.164 120.022 120.200 -0.024 0.000 2.072 177 E HA -0.093 4.257 4.350 -0.000 0.000 0.191 177 E C 2.320 178.980 176.600 0.100 0.000 0.985 177 E CA 1.200 57.642 56.400 0.070 0.000 0.801 177 E CB -0.674 29.137 29.700 0.186 0.000 0.750 177 E HN 0.588 nan 8.360 nan 0.000 0.452 178 A N 1.566 124.442 122.820 0.094 0.000 1.972 178 A HA -0.035 4.285 4.320 -0.000 0.000 0.219 178 A C 2.409 179.973 177.584 -0.032 0.000 1.169 178 A CA 1.800 53.895 52.037 0.097 0.000 0.635 178 A CB -0.446 18.671 19.000 0.194 0.000 0.810 178 A HN 0.257 nan 8.150 nan 0.000 0.446 179 A N -0.049 122.706 122.820 -0.107 0.000 1.898 179 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 179 A C 2.247 179.681 177.584 -0.250 0.000 1.181 179 A CA 1.456 53.384 52.037 -0.182 0.000 0.620 179 A CB -0.395 18.486 19.000 -0.198 0.000 0.819 179 A HN 0.551 nan 8.150 nan 0.000 0.442 180 R N -1.893 118.362 120.500 -0.407 0.000 2.090 180 R HA 0.031 4.371 4.340 -0.000 0.000 0.228 180 R C -0.589 175.215 176.300 -0.826 0.000 1.110 180 R CA 0.708 56.367 56.100 -0.736 0.000 0.973 180 R CB -0.115 29.345 30.300 -1.401 0.000 0.869 180 R HN 0.473 nan 8.270 nan 0.000 0.440 181 F N -0.060 119.790 119.950 -0.167 0.000 2.403 181 F HA 0.397 4.924 4.527 -0.000 0.000 0.355 181 F C 1.010 176.708 175.800 -0.170 0.000 1.119 181 F CA -0.941 56.913 58.000 -0.242 0.000 1.007 181 F CB 1.375 40.145 39.000 -0.384 0.000 1.194 181 F HN -0.310 nan 8.300 nan 0.000 0.443 182 R N 0.976 121.477 120.500 0.002 0.000 2.189 182 R HA -0.197 4.143 4.340 -0.000 0.000 0.223 182 R C 1.511 177.833 176.300 0.037 0.000 1.092 182 R CA 1.111 57.219 56.100 0.014 0.000 0.989 182 R CB -0.229 30.079 30.300 0.014 0.000 0.876 182 R HN 0.711 nan 8.270 nan 0.000 0.457 183 Y N 1.437 121.672 120.300 -0.108 0.000 2.181 183 Y HA -0.201 4.349 4.550 -0.000 0.000 0.288 183 Y C 1.876 177.771 175.900 -0.008 0.000 1.146 183 Y CA 1.444 59.498 58.100 -0.078 0.000 1.164 183 Y CB -0.107 38.247 38.460 -0.176 0.000 0.982 183 Y HN -0.067 nan 8.280 nan 0.000 0.515 184 I N 0.083 120.682 120.570 0.049 0.000 2.252 184 I HA -0.318 3.852 4.170 -0.000 0.000 0.245 184 I C 2.583 178.754 176.117 0.090 0.000 1.102 184 I CA 1.751 63.096 61.300 0.074 0.000 1.385 184 I CB -0.583 37.513 38.000 0.160 0.000 1.064 184 I HN 0.329 nan 8.210 nan 0.000 0.414 185 Q N 1.382 121.244 119.800 0.104 0.000 2.050 185 Q HA -0.240 4.100 4.340 -0.000 0.000 0.202 185 Q C 1.918 177.991 176.000 0.122 0.000 0.980 185 Q CA 1.907 57.816 55.803 0.176 0.000 0.840 185 Q CB -0.013 28.776 28.738 0.086 0.000 0.898 185 Q HN 0.452 nan 8.270 nan 0.000 0.424 186 N N 0.398 119.096 118.700 -0.004 0.000 2.223 186 N HA -0.144 4.596 4.740 -0.000 0.000 0.185 186 N C 1.621 177.042 175.510 -0.149 0.000 1.016 186 N CA 0.761 53.771 53.050 -0.067 0.000 0.863 186 N CB -0.265 38.161 38.487 -0.103 0.000 0.983 186 N HN 0.200 nan 8.380 nan 0.000 0.429 187 L N 0.531 121.617 121.223 -0.229 0.000 2.056 187 L HA -0.058 4.282 4.340 -0.000 0.000 0.207 187 L C 2.170 178.816 176.870 -0.374 0.000 1.078 187 L CA 0.954 55.587 54.840 -0.345 0.000 0.749 187 L CB -0.668 41.257 42.059 -0.223 0.000 0.901 187 L HN -0.065 nan 8.230 nan 0.000 0.433 188 V N -0.705 119.208 119.914 -0.002 0.000 2.295 188 V HA -0.297 3.823 4.120 -0.000 0.000 0.246 188 V C 2.596 178.741 176.094 0.084 0.000 1.049 188 V CA 2.152 64.520 62.300 0.113 0.000 1.024 188 V CB -1.239 30.680 31.823 0.160 0.000 0.648 188 V HN 0.702 nan 8.190 nan 0.000 0.447 189 T N -1.617 113.023 114.554 0.142 0.000 2.904 189 T HA -0.218 4.132 4.350 -0.000 0.000 0.267 189 T C 1.836 176.571 174.700 0.058 0.000 1.059 189 T CA 1.556 63.761 62.100 0.176 0.000 1.137 189 T CB -0.265 68.675 68.868 0.120 0.000 0.879 189 T HN 0.460 nan 8.240 nan 0.000 0.467 190 K N 1.253 121.613 120.400 -0.068 0.000 2.148 190 K HA 0.020 4.340 4.320 -0.000 0.000 0.204 190 K C 1.543 178.057 176.600 -0.143 0.000 1.050 190 K CA 1.079 57.296 56.287 -0.117 0.000 0.942 190 K CB -0.011 32.380 32.500 -0.183 0.000 0.724 190 K HN 0.288 nan 8.250 nan 0.000 0.446 191 N N 0.070 118.626 118.700 -0.239 0.000 2.203 191 N HA -0.011 4.729 4.740 -0.000 0.000 0.207 191 N C -0.592 174.880 175.510 -0.064 0.000 1.130 191 N CA -0.141 52.765 53.050 -0.240 0.000 0.861 191 N CB 0.251 38.374 38.487 -0.606 0.000 1.005 191 N HN 0.038 nan 8.380 nan 0.000 0.507 192 F N 4.050 123.933 119.950 -0.112 0.000 2.604 192 F HA -0.011 4.516 4.527 -0.000 0.000 0.393 192 F C -1.083 174.690 175.800 -0.045 0.000 1.043 192 F CA -0.692 57.267 58.000 -0.067 0.000 1.227 192 F CB 0.925 39.891 39.000 -0.057 0.000 1.016 192 F HN 0.074 nan 8.300 nan 0.000 0.556 193 P HA 0.127 nan 4.420 nan 0.000 0.278 193 P C -1.018 176.038 177.300 -0.406 0.000 1.502 193 P CA -0.100 62.473 63.100 -0.880 0.000 1.114 193 P CB -0.023 31.196 31.700 -0.802 0.000 1.541 194 N N 1.161 119.757 118.700 -0.174 0.000 2.415 194 N HA 0.060 4.800 4.740 -0.000 0.000 0.248 194 N C 0.334 175.869 175.510 0.042 0.000 1.271 194 N CA -0.003 53.012 53.050 -0.058 0.000 0.913 194 N CB 0.731 39.215 38.487 -0.004 0.000 1.129 194 N HN 0.008 nan 8.380 nan 0.000 0.444 195 K N 1.455 121.856 120.400 0.001 0.000 2.218 195 K HA 0.266 4.586 4.320 -0.000 0.000 0.276 195 K C -1.202 175.449 176.600 0.085 0.000 1.022 195 K CA -0.192 56.064 56.287 -0.051 0.000 0.946 195 K CB 0.367 32.805 32.500 -0.103 0.000 1.000 195 K HN 0.527 nan 8.250 nan 0.000 0.468 196 F N -0.316 119.581 119.950 -0.087 0.000 2.715 196 F HA 0.402 4.929 4.527 -0.000 0.000 0.318 196 F C -1.017 174.750 175.800 -0.056 0.000 1.141 196 F CA -1.432 56.529 58.000 -0.065 0.000 0.950 196 F CB 0.543 39.505 39.000 -0.064 0.000 1.374 196 F HN 0.301 nan 8.300 nan 0.000 0.477 197 D N 1.340 121.809 120.400 0.116 0.000 2.345 197 D HA 0.236 4.876 4.640 -0.000 0.000 0.247 197 D C -0.115 176.208 176.300 0.038 0.000 1.108 197 D CA 0.138 54.147 54.000 0.016 0.000 0.894 197 D CB 1.826 42.660 40.800 0.057 0.000 1.203 197 D HN 0.619 nan 8.370 nan 0.000 0.430 198 S N 0.926 116.591 115.700 -0.059 0.000 2.661 198 S HA 0.319 4.789 4.470 -0.000 0.000 0.265 198 S C -0.210 174.419 174.600 0.048 0.000 1.225 198 S CA -0.438 57.752 58.200 -0.018 0.000 0.986 198 S CB 0.769 63.917 63.200 -0.086 0.000 1.008 198 S HN 0.361 nan 8.310 nan 0.000 0.565 199 E N -0.086 120.155 120.200 0.069 0.000 2.433 199 E HA 0.322 4.672 4.350 -0.000 0.000 0.273 199 E C 0.222 176.841 176.600 0.032 0.000 0.950 199 E CA -0.763 55.678 56.400 0.068 0.000 0.796 199 E CB 1.011 30.786 29.700 0.124 0.000 1.330 199 E HN 0.682 nan 8.360 nan 0.000 0.455 200 N N 0.596 119.307 118.700 0.018 0.000 2.166 200 N HA -0.178 4.562 4.740 -0.000 0.000 0.186 200 N C 1.557 177.056 175.510 -0.019 0.000 1.019 200 N CA 0.914 53.966 53.050 0.002 0.000 0.856 200 N CB 0.095 38.589 38.487 0.011 0.000 0.993 200 N HN 0.300 nan 8.380 nan 0.000 0.426 201 K N 1.040 121.406 120.400 -0.056 0.000 2.103 201 K HA -0.112 4.208 4.320 -0.000 0.000 0.207 201 K C 1.667 178.166 176.600 -0.170 0.000 1.048 201 K CA 0.860 56.997 56.287 -0.250 0.000 0.930 201 K CB 0.038 32.282 32.500 -0.427 0.000 0.716 201 K HN -0.020 nan 8.250 nan 0.000 0.444 202 V N 1.620 121.556 119.914 0.036 0.000 2.295 202 V HA -0.266 3.853 4.120 -0.000 0.000 0.246 202 V C 2.309 178.400 176.094 -0.005 0.000 1.049 202 V CA 1.410 63.772 62.300 0.103 0.000 1.024 202 V CB -0.349 31.542 31.823 0.113 0.000 0.648 202 V HN 0.334 nan 8.190 nan 0.000 0.447 203 I N -0.092 120.459 120.570 -0.032 0.000 2.226 203 I HA -0.244 3.926 4.170 -0.000 0.000 0.245 203 I C 2.570 178.674 176.117 -0.020 0.000 1.100 203 I CA 1.558 62.828 61.300 -0.051 0.000 1.374 203 I CB -1.410 36.559 38.000 -0.052 0.000 1.057 203 I HN 0.438 nan 8.210 nan 0.000 0.413 204 Q N -0.182 119.610 119.800 -0.013 0.000 2.096 204 Q HA -0.208 4.132 4.340 -0.000 0.000 0.204 204 Q C 2.296 178.313 176.000 0.028 0.000 0.982 204 Q CA 1.584 57.410 55.803 0.039 0.000 0.850 204 Q CB -0.224 28.585 28.738 0.119 0.000 0.901 204 Q HN 0.301 nan 8.270 nan 0.000 0.422 205 F N 1.268 121.117 119.950 -0.169 0.000 2.075 205 F HA -0.217 4.310 4.527 0.000 0.000 0.297 205 F C 2.394 177.836 175.800 -0.597 0.000 1.113 205 F CA 1.499 59.193 58.000 -0.511 0.000 1.218 205 F CB -0.483 37.892 39.000 -1.043 0.000 0.984 205 F HN 0.087 nan 8.300 nan 0.000 0.472 206 Q N -0.330 119.321 119.800 -0.247 0.000 2.077 206 Q HA -0.190 4.150 4.340 -0.000 0.000 0.206 206 Q C 2.237 178.385 176.000 0.247 0.000 0.989 206 Q CA 2.273 58.107 55.803 0.052 0.000 0.853 206 Q CB -0.608 28.172 28.738 0.070 0.000 0.907 206 Q HN 0.481 nan 8.270 nan 0.000 0.418 207 V N -1.595 118.427 119.914 0.180 0.000 3.380 207 V HA -0.001 4.119 4.120 -0.000 0.000 0.268 207 V C 1.400 177.643 176.094 0.248 0.000 1.168 207 V CA 1.325 63.754 62.300 0.215 0.000 1.156 207 V CB -0.114 31.800 31.823 0.152 0.000 0.785 207 V HN 0.305 nan 8.190 nan 0.000 0.487 208 S N -3.141 112.721 115.700 0.270 0.000 2.601 208 S HA 0.109 4.579 4.470 -0.000 0.000 0.244 208 S C 0.920 175.714 174.600 0.323 0.000 1.001 208 S CA -0.291 58.061 58.200 0.253 0.000 0.984 208 S CB -0.478 62.834 63.200 0.186 0.000 0.842 208 S HN 0.717 nan 8.310 nan 0.000 0.474 209 W N 3.092 124.571 121.300 0.297 0.000 2.333 209 W HA -0.098 4.562 4.660 -0.000 0.000 0.316 209 W C 2.040 178.650 176.519 0.151 0.000 1.215 209 W CA 1.656 59.194 57.345 0.321 0.000 1.278 209 W CB -0.798 28.861 29.460 0.332 0.000 1.154 209 W HN 0.374 nan 8.180 nan 0.000 0.486 210 S N 0.207 115.974 115.700 0.111 0.000 2.368 210 S HA -0.192 4.278 4.470 -0.000 0.000 0.225 210 S C 1.769 176.339 174.600 -0.049 0.000 1.030 210 S CA 1.696 59.833 58.200 -0.105 0.000 0.999 210 S CB -0.373 62.833 63.200 0.010 0.000 0.844 210 S HN 0.294 nan 8.310 nan 0.000 0.459 211 K N 0.813 121.247 120.400 0.056 0.000 2.057 211 K HA 0.030 4.350 4.320 -0.000 0.000 0.206 211 K C 1.995 178.611 176.600 0.025 0.000 1.050 211 K CA 1.100 57.453 56.287 0.109 0.000 0.935 211 K CB -0.343 32.309 32.500 0.254 0.000 0.715 211 K HN 0.342 nan 8.250 nan 0.000 0.439 212 I N 0.937 121.403 120.570 -0.173 0.000 2.252 212 I HA -0.262 3.907 4.170 -0.000 0.000 0.245 212 I C 2.248 178.332 176.117 -0.056 0.000 1.102 212 I CA 1.065 62.179 61.300 -0.309 0.000 1.385 212 I CB -0.222 37.611 38.000 -0.278 0.000 1.064 212 I HN 0.055 nan 8.210 nan 0.000 0.414 213 S N 0.199 115.842 115.700 -0.095 0.000 2.356 213 S HA -0.178 4.292 4.470 -0.000 0.000 0.223 213 S C 2.057 176.668 174.600 0.019 0.000 1.032 213 S CA 1.995 60.148 58.200 -0.079 0.000 1.005 213 S CB -0.408 62.588 63.200 -0.340 0.000 0.867 213 S HN 0.457 nan 8.310 nan 0.000 0.449 214 T N 2.323 116.870 114.554 -0.011 0.000 2.746 214 T HA -0.034 4.316 4.350 -0.000 0.000 0.267 214 T C 2.131 176.892 174.700 0.101 0.000 1.039 214 T CA 1.198 63.336 62.100 0.064 0.000 1.142 214 T CB -0.483 68.414 68.868 0.049 0.000 0.866 214 T HN 0.462 nan 8.240 nan 0.000 0.444 215 A N 1.141 123.984 122.820 0.038 0.000 1.877 215 A HA -0.010 4.310 4.320 -0.000 0.000 0.216 215 A C 2.276 179.984 177.584 0.208 0.000 1.186 215 A CA 1.218 53.224 52.037 -0.052 0.000 0.620 215 A CB -0.713 17.957 19.000 -0.550 0.000 0.822 215 A HN 0.528 nan 8.150 nan 0.000 0.443 216 I N -2.019 118.723 120.570 0.287 0.000 2.353 216 I HA -0.167 4.003 4.170 -0.000 0.000 0.248 216 I C 2.334 178.542 176.117 0.151 0.000 1.119 216 I CA 1.180 62.636 61.300 0.261 0.000 1.417 216 I CB -0.315 37.830 38.000 0.241 0.000 1.078 216 I HN 0.419 nan 8.210 nan 0.000 0.421 217 F N 1.668 121.566 119.950 -0.087 0.000 2.102 217 F HA -0.091 4.436 4.527 -0.000 0.000 0.298 217 F C 2.046 177.699 175.800 -0.244 0.000 1.105 217 F CA 1.797 59.570 58.000 -0.379 0.000 1.239 217 F CB -0.492 38.163 39.000 -0.575 0.000 0.991 217 F HN -0.045 nan 8.300 nan 0.000 0.474 218 G N -1.767 106.893 108.800 -0.233 0.000 3.377 218 G HA2 0.098 4.058 3.960 -0.000 0.000 0.257 218 G HA3 0.098 4.058 3.960 -0.000 0.000 0.257 218 G C -0.369 174.480 174.900 -0.085 0.000 1.038 218 G CA 0.400 45.323 45.100 -0.296 0.000 0.809 218 G HN 0.302 nan 8.290 nan 0.000 0.526 219 D N -0.284 120.140 120.400 0.040 0.000 2.865 219 D HA 0.234 4.874 4.640 -0.000 0.000 0.347 219 D C -1.013 175.437 176.300 0.250 0.000 1.498 219 D CA -0.321 53.770 54.000 0.152 0.000 0.787 219 D CB 0.267 41.221 40.800 0.257 0.000 1.190 219 D HN 0.036 nan 8.370 nan 0.000 0.445 220 C N 0.974 120.345 119.300 0.117 0.000 2.608 220 C HA 0.692 5.152 4.460 -0.000 0.000 0.325 220 C C -1.380 173.593 174.990 -0.028 0.000 1.147 220 C CA -0.760 58.283 59.018 0.041 0.000 1.359 220 C CB 0.713 28.411 27.740 -0.070 0.000 1.912 220 C HN 0.250 nan 8.230 nan 0.000 0.466 221 K N 4.606 124.984 120.400 -0.037 0.000 2.502 221 K HA 0.364 4.684 4.320 -0.000 0.000 0.254 221 K C -0.004 176.569 176.600 -0.044 0.000 0.947 221 K CA -0.197 56.070 56.287 -0.033 0.000 0.834 221 K CB 0.469 32.961 32.500 -0.013 0.000 1.112 221 K HN 0.818 nan 8.250 nan 0.000 0.427 222 N N 3.005 121.681 118.700 -0.039 0.000 2.727 222 N HA -0.212 4.528 4.740 -0.000 0.000 0.249 222 N C 0.472 175.948 175.510 -0.057 0.000 1.048 222 N CA 1.545 54.575 53.050 -0.034 0.000 0.714 222 N CB -1.273 37.202 38.487 -0.020 0.000 0.959 222 N HN 1.107 nan 8.380 nan 0.000 0.544 223 G N -2.933 105.808 108.800 -0.097 0.000 2.179 223 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.260 223 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.260 223 G C -0.029 174.728 174.900 -0.237 0.000 0.977 223 G CA 0.404 45.411 45.100 -0.155 0.000 0.641 223 G HN 0.537 nan 8.290 nan 0.000 0.533 224 V N 1.438 121.242 119.914 -0.183 0.000 2.384 224 V HA 0.619 4.739 4.120 -0.000 0.000 0.287 224 V C 0.501 176.536 176.094 -0.100 0.000 1.020 224 V CA -1.001 61.219 62.300 -0.133 0.000 0.850 224 V CB 1.167 32.977 31.823 -0.022 0.000 0.987 224 V HN 0.236 nan 8.190 nan 0.000 0.436 225 F N 2.689 122.701 119.950 0.103 0.000 2.506 225 F HA 0.148 4.675 4.527 -0.000 0.000 0.351 225 F C 1.643 177.520 175.800 0.128 0.000 1.136 225 F CA 0.260 58.348 58.000 0.147 0.000 1.298 225 F CB 0.448 39.604 39.000 0.261 0.000 1.145 225 F HN 0.535 nan 8.300 nan 0.000 0.593 226 N N 0.911 119.820 118.700 0.348 0.000 2.396 226 N HA -0.086 4.654 4.740 -0.000 0.000 0.180 226 N C -0.467 175.126 175.510 0.138 0.000 1.028 226 N CA 0.630 53.791 53.050 0.186 0.000 0.893 226 N CB 0.095 38.665 38.487 0.137 0.000 0.967 226 N HN 0.497 nan 8.380 nan 0.000 0.440 227 K N -0.430 120.072 120.400 0.171 0.000 2.533 227 K HA 0.343 4.663 4.320 -0.000 0.000 0.272 227 K C -1.920 174.665 176.600 -0.024 0.000 0.985 227 K CA -0.939 55.346 56.287 -0.003 0.000 0.876 227 K CB 1.281 33.686 32.500 -0.157 0.000 1.452 227 K HN -0.320 nan 8.250 nan 0.000 0.439 228 D N 0.766 121.093 120.400 -0.122 0.000 2.382 228 D HA 0.189 4.829 4.640 -0.000 0.000 0.245 228 D C -1.020 175.049 176.300 -0.386 0.000 1.120 228 D CA 0.539 54.464 54.000 -0.125 0.000 0.890 228 D CB 0.216 40.946 40.800 -0.117 0.000 1.201 228 D HN 0.307 nan 8.370 nan 0.000 0.433 229 Y N 0.276 120.362 120.300 -0.358 0.000 2.524 229 Y HA 0.356 4.906 4.550 -0.000 0.000 0.344 229 Y C -0.112 175.369 175.900 -0.698 0.000 1.012 229 Y CA -0.813 56.902 58.100 -0.642 0.000 1.068 229 Y CB 2.044 39.930 38.460 -0.956 0.000 1.249 229 Y HN 0.144 nan 8.280 nan 0.000 0.468 230 D N 1.797 121.762 120.400 -0.726 0.000 2.602 230 D HA 0.227 4.867 4.640 -0.000 0.000 0.245 230 D C -1.041 174.782 176.300 -0.795 0.000 1.325 230 D CA -0.331 53.275 54.000 -0.657 0.000 0.952 230 D CB 0.760 41.323 40.800 -0.396 0.000 1.317 230 D HN 0.371 nan 8.370 nan 0.000 0.577 231 F N 1.575 121.232 119.950 -0.488 0.000 2.660 231 F HA 0.364 4.891 4.527 0.000 0.000 0.302 231 F C 1.948 177.533 175.800 -0.358 0.000 1.103 231 F CA 0.250 58.019 58.000 -0.385 0.000 1.340 231 F CB 0.884 39.673 39.000 -0.352 0.000 1.048 231 F HN 0.635 nan 8.300 nan 0.000 0.551 232 G N 0.249 108.868 108.800 -0.302 0.000 2.428 232 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.199 232 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.199 232 G C 0.611 175.463 174.900 -0.080 0.000 1.005 232 G CA 0.073 45.099 45.100 -0.123 0.000 0.671 232 G HN 0.319 nan 8.290 nan 0.000 0.485 233 F N 0.941 120.822 119.950 -0.115 0.000 2.708 233 F HA 0.638 5.165 4.527 -0.000 0.000 0.300 233 F C 0.892 176.639 175.800 -0.088 0.000 1.118 233 F CA -0.613 57.311 58.000 -0.126 0.000 1.307 233 F CB 0.398 39.268 39.000 -0.217 0.000 0.986 233 F HN 1.190 nan 8.300 nan 0.000 0.522 234 G N 0.770 109.438 108.800 -0.220 0.000 2.440 234 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.684 234 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.684 234 G C -1.273 173.499 174.900 -0.213 0.000 1.309 234 G CA -1.439 43.576 45.100 -0.141 0.000 0.931 234 G HN 0.251 nan 8.290 nan 0.000 0.612 235 K N -0.629 119.697 120.400 -0.124 0.000 2.350 235 K HA 0.450 4.770 4.320 -0.000 0.000 0.279 235 K C -0.160 176.425 176.600 -0.026 0.000 1.027 235 K CA -0.274 55.946 56.287 -0.112 0.000 0.969 235 K CB 1.941 34.397 32.500 -0.073 0.000 0.954 235 K HN 0.776 nan 8.250 nan 0.000 0.474 236 V N 4.394 124.310 119.914 0.003 0.000 2.588 236 V HA 0.293 4.413 4.120 -0.000 0.000 0.304 236 V C 0.154 176.418 176.094 0.284 0.000 1.042 236 V CA -0.457 61.946 62.300 0.172 0.000 0.877 236 V CB 1.535 33.522 31.823 0.275 0.000 0.996 236 V HN 0.817 nan 8.190 nan 0.000 0.425 237 R N 2.970 123.661 120.500 0.319 0.000 2.257 237 R HA 0.346 4.686 4.340 -0.000 0.000 0.195 237 R C 0.120 176.646 176.300 0.376 0.000 0.921 237 R CA 0.023 56.338 56.100 0.358 0.000 1.069 237 R CB 0.613 31.026 30.300 0.188 0.000 1.115 237 R HN 0.658 nan 8.270 nan 0.000 0.571 238 Q N -0.273 119.680 119.800 0.254 0.000 2.316 238 Q HA 0.392 4.732 4.340 -0.000 0.000 0.264 238 Q C 0.105 176.144 176.000 0.066 0.000 0.987 238 Q CA -0.330 55.512 55.803 0.065 0.000 0.852 238 Q CB 2.074 30.849 28.738 0.062 0.000 1.287 238 Q HN 0.133 nan 8.270 nan 0.000 0.448 239 A N 3.422 126.099 122.820 -0.239 0.000 1.978 239 A HA -0.253 4.067 4.320 -0.000 0.000 0.220 239 A C 1.857 179.499 177.584 0.097 0.000 1.170 239 A CA 1.872 53.845 52.037 -0.107 0.000 0.636 239 A CB -0.361 18.467 19.000 -0.287 0.000 0.810 239 A HN 0.840 nan 8.150 nan 0.000 0.448 240 K N -0.525 119.913 120.400 0.063 0.000 2.152 240 K HA -0.180 4.140 4.320 -0.000 0.000 0.206 240 K C 0.671 177.366 176.600 0.159 0.000 1.048 240 K CA 1.609 57.953 56.287 0.096 0.000 0.933 240 K CB -0.406 32.133 32.500 0.065 0.000 0.721 240 K HN 0.246 nan 8.250 nan 0.000 0.447 241 D N 1.178 121.698 120.400 0.200 0.000 2.310 241 D HA -0.056 4.584 4.640 -0.000 0.000 0.212 241 D C 1.729 178.236 176.300 0.346 0.000 0.965 241 D CA 0.780 54.930 54.000 0.250 0.000 0.879 241 D CB 0.051 41.004 40.800 0.255 0.000 0.921 241 D HN 0.310 nan 8.370 nan 0.000 0.510 242 L N -0.171 121.284 121.223 0.387 0.000 2.509 242 L HA 0.031 4.371 4.340 -0.000 0.000 0.222 242 L C 0.369 177.461 176.870 0.371 0.000 1.123 242 L CA 0.120 55.274 54.840 0.523 0.000 0.856 242 L CB -0.309 42.073 42.059 0.538 0.000 0.985 242 L HN -0.103 nan 8.230 nan 0.000 0.456 243 Q N 0.434 120.379 119.800 0.242 0.000 2.439 243 Q HA -0.198 4.142 4.340 -0.000 0.000 0.325 243 Q C -0.283 175.772 176.000 0.091 0.000 1.372 243 Q CA 0.333 56.225 55.803 0.150 0.000 0.909 243 Q CB -0.987 27.850 28.738 0.164 0.000 1.167 243 Q HN 0.325 nan 8.270 nan 0.000 0.418 244 M N -0.675 118.990 119.600 0.108 0.000 2.243 244 M HA 0.166 4.646 4.480 -0.000 0.000 0.341 244 M C 1.547 177.844 176.300 -0.005 0.000 1.130 244 M CA 0.849 56.185 55.300 0.060 0.000 1.162 244 M CB 0.722 33.387 32.600 0.108 0.000 1.497 244 M HN 0.379 nan 8.290 nan 0.000 0.456 245 G N 2.088 110.841 108.800 -0.078 0.000 2.724 245 G HA2 0.343 4.303 3.960 -0.000 0.000 0.205 245 G HA3 0.343 4.303 3.960 -0.000 0.000 0.205 245 G C -0.345 174.502 174.900 -0.087 0.000 1.112 245 G CA 0.218 45.264 45.100 -0.091 0.000 0.793 245 G HN 0.459 nan 8.290 nan 0.000 0.526 246 L N 0.673 121.848 121.223 -0.081 0.000 2.588 246 L HA 0.541 4.881 4.340 -0.000 0.000 0.263 246 L C -1.286 175.695 176.870 0.185 0.000 0.935 246 L CA -0.620 54.222 54.840 0.004 0.000 0.891 246 L CB 1.903 43.943 42.059 -0.033 0.000 1.318 246 L HN -0.049 nan 8.230 nan 0.000 0.409 247 L N 3.349 124.632 121.223 0.100 0.000 2.343 247 L HA 0.520 4.860 4.340 -0.000 0.000 0.275 247 L C 0.296 177.132 176.870 -0.056 0.000 1.056 247 L CA -0.849 54.012 54.840 0.034 0.000 0.804 247 L CB 1.449 43.483 42.059 -0.042 0.000 1.203 247 L HN 0.604 nan 8.230 nan 0.000 0.440 248 K N 1.483 121.593 120.400 -0.484 0.000 2.382 248 K HA 0.028 4.348 4.320 -0.000 0.000 0.275 248 K C -0.784 175.683 176.600 -0.221 0.000 1.009 248 K CA -0.254 55.662 56.287 -0.618 0.000 0.970 248 K CB 0.485 32.252 32.500 -1.222 0.000 0.934 248 K HN 0.440 nan 8.250 nan 0.000 0.479 249 Y N 5.142 125.319 120.300 -0.204 0.000 2.496 249 Y HA 0.080 4.630 4.550 0.000 0.000 0.334 249 Y C 0.101 175.883 175.900 -0.198 0.000 1.080 249 Y CA 0.213 58.224 58.100 -0.147 0.000 1.355 249 Y CB 0.335 38.733 38.460 -0.103 0.000 1.193 249 Y HN 0.574 nan 8.280 nan 0.000 0.523 250 L N 6.239 126.935 121.223 -0.879 0.000 3.135 250 L HA 0.445 4.785 4.340 -0.000 0.000 0.279 250 L C 0.718 176.895 176.870 -1.156 0.000 1.200 250 L CA 0.292 54.528 54.840 -1.006 0.000 1.016 250 L CB 0.042 41.353 42.059 -1.246 0.000 1.391 250 L HN 0.999 nan 8.230 nan 0.000 0.588 251 G N 0.765 108.671 108.800 -1.491 0.000 2.483 251 G HA2 -0.118 3.841 3.960 -0.000 0.000 0.521 251 G HA3 -0.118 3.841 3.960 -0.000 0.000 0.521 251 G C -0.870 173.915 174.900 -0.192 0.000 1.278 251 G CA -0.986 43.666 45.100 -0.745 0.000 0.965 251 G HN 0.065 nan 8.290 nan 0.000 0.504 252 R N 1.063 121.628 120.500 0.109 0.000 2.410 252 R HA 0.448 4.788 4.340 -0.000 0.000 0.288 252 R C -2.075 174.403 176.300 0.298 0.000 1.051 252 R CA -1.205 55.042 56.100 0.246 0.000 1.021 252 R CB 1.151 31.558 30.300 0.178 0.000 1.032 252 R HN 0.475 nan 8.270 nan 0.000 0.481 253 P HA 0.066 nan 4.420 nan 0.000 0.268 253 P C -0.855 176.422 177.300 -0.038 0.000 1.205 253 P CA -0.079 63.053 63.100 0.053 0.000 0.771 253 P CB 0.799 32.535 31.700 0.059 0.000 0.858 254 K N 0.000 120.298 120.400 -0.170 0.000 2.780 254 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 254 K CA 0.000 56.221 56.287 -0.111 0.000 0.838 254 K CB 0.000 32.425 32.500 -0.125 0.000 1.064 254 K HN 0.000 nan 8.250 nan 0.000 0.543