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 2big_1_A DATA FIRST_RESID 3 DATA SEQUENCE QVFNFNAGPS ALPKPALERA QKELLNFNDT QMSVMELSHR SQSYEEVHEQ DATA SEQUENCE AQNLLRELLQ IPNDYQILFL QGGASLQFTM LPMNLLTKGT IGNYVLTGSW DATA SEQUENCE SEKALKEAKL LGETHIAAST KANSYQSIPD FSEFQLNEND AYLHITSNNT DATA SEQUENCE IYGTQYQNFP EINHAPLIAD MSSDILSRPL KVNQFGMIYA GAQKNLGPSG DATA SEQUENCE VTVVIVKKDL LNTKVEQVPT MLQYATHIKS DSLYNTPPTF SIYMLRNVLD DATA SEQUENCE WIKDLGGAEA IAKQNEEKAK IIYDTIDESN GFYVGHAEKG SRSLMNVTFN DATA SEQUENCE LRNEELNQQF LAKAKEQGFV GLNGHRSVGG CRASIYNAVP IDACIALREL DATA SEQUENCE MIQFKENA 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 3 Q HA 0.000 nan 4.340 nan 0.000 0.214 3 Q C 0.000 175.629 176.000 -0.618 0.000 1.003 3 Q CA 0.000 55.546 55.803 -0.428 0.000 1.022 3 Q CB 0.000 28.470 28.738 -0.447 0.000 1.108 4 V N 4.117 123.558 119.914 -0.788 0.000 2.577 4 V HA 0.657 4.776 4.120 -0.001 0.000 0.303 4 V C -1.194 174.395 176.094 -0.841 0.000 1.042 4 V CA -0.517 61.394 62.300 -0.649 0.000 0.872 4 V CB 1.497 33.128 31.823 -0.319 0.000 0.998 4 V HN 0.683 nan 8.190 nan 0.000 0.423 5 F N 3.137 122.936 119.950 -0.252 0.000 2.403 5 F HA 0.470 4.996 4.527 -0.001 0.000 0.355 5 F C 0.377 176.119 175.800 -0.096 0.000 1.119 5 F CA -0.572 57.288 58.000 -0.233 0.000 1.007 5 F CB 1.428 40.218 39.000 -0.350 0.000 1.194 5 F HN 0.412 nan 8.300 nan 0.000 0.443 6 N N 3.809 122.464 118.700 -0.074 0.000 2.558 6 N HA 0.210 4.949 4.740 -0.001 0.000 0.233 6 N C -0.611 174.812 175.510 -0.146 0.000 1.038 6 N CA -0.316 52.706 53.050 -0.046 0.000 0.934 6 N CB 0.070 38.517 38.487 -0.067 0.000 1.175 6 N HN 0.445 nan 8.380 nan 0.000 0.512 7 F N 0.871 120.900 119.950 0.131 0.000 2.730 7 F HA 0.313 4.839 4.527 -0.001 0.000 0.295 7 F C 0.753 176.607 175.800 0.090 0.000 1.143 7 F CA -0.730 57.334 58.000 0.106 0.000 1.367 7 F CB -0.121 38.957 39.000 0.131 0.000 0.970 7 F HN 0.241 nan 8.300 nan 0.000 0.514 8 N N 0.841 119.667 118.700 0.210 0.000 2.407 8 N HA 0.055 4.794 4.740 -0.001 0.000 0.250 8 N C 1.075 176.737 175.510 0.254 0.000 1.236 8 N CA 0.441 53.606 53.050 0.192 0.000 0.879 8 N CB 1.214 39.783 38.487 0.137 0.000 1.088 8 N HN 0.264 nan 8.380 nan 0.000 0.450 9 A N 0.892 123.864 122.820 0.252 0.000 2.238 9 A HA 0.395 4.714 4.320 -0.001 0.000 0.210 9 A C 0.751 178.558 177.584 0.372 0.000 1.179 9 A CA 0.785 53.029 52.037 0.345 0.000 0.827 9 A CB -0.170 18.988 19.000 0.262 0.000 0.856 9 A HN 0.738 nan 8.150 nan 0.000 0.488 10 G N 0.172 109.110 108.800 0.229 0.000 2.177 10 G HA2 0.375 4.335 3.960 -0.001 0.000 0.202 10 G HA3 0.375 4.335 3.960 -0.001 0.000 0.202 10 G C -2.992 171.954 174.900 0.076 0.000 1.581 10 G CA -0.763 44.401 45.100 0.106 0.000 0.983 10 G HN 0.099 nan 8.290 nan 0.000 0.689 11 P HA 0.490 nan 4.420 nan 0.000 0.271 11 P C 0.417 177.744 177.300 0.046 0.000 1.233 11 P CA 0.167 63.271 63.100 0.008 0.000 0.795 11 P CB 0.716 32.416 31.700 -0.000 0.000 0.936 12 S N -1.595 114.119 115.700 0.024 0.000 2.776 12 S HA 0.744 5.213 4.470 -0.001 0.000 0.292 12 S C -0.835 173.777 174.600 0.021 0.000 1.187 12 S CA -0.809 57.440 58.200 0.083 0.000 0.834 12 S CB 0.791 64.100 63.200 0.182 0.000 1.199 12 S HN 0.548 nan 8.310 nan 0.000 0.514 13 A N 0.536 123.373 122.820 0.028 0.000 2.540 13 A HA 0.517 4.837 4.320 -0.001 0.000 0.239 13 A C -0.128 177.399 177.584 -0.095 0.000 1.061 13 A CA -0.080 51.929 52.037 -0.047 0.000 0.758 13 A CB -0.760 18.199 19.000 -0.068 0.000 0.991 13 A HN 0.710 nan 8.150 nan 0.000 0.502 14 L N 3.172 124.305 121.223 -0.150 0.000 2.334 14 L HA 0.472 4.812 4.340 -0.001 0.000 0.270 14 L C -2.032 174.616 176.870 -0.369 0.000 1.018 14 L CA -2.253 52.447 54.840 -0.235 0.000 0.811 14 L CB 1.576 43.520 42.059 -0.191 0.000 1.271 14 L HN 0.474 nan 8.230 nan 0.000 0.443 15 P HA 0.112 nan 4.420 nan 0.000 0.276 15 P C -0.080 176.904 177.300 -0.527 0.000 1.243 15 P CA -0.415 62.139 63.100 -0.909 0.000 0.768 15 P CB 0.885 31.382 31.700 -2.005 0.000 0.856 16 K N 3.912 124.100 120.400 -0.354 0.000 2.074 16 K HA -0.132 4.187 4.320 -0.001 0.000 0.209 16 K C -0.865 175.638 176.600 -0.162 0.000 1.048 16 K CA 2.011 58.178 56.287 -0.199 0.000 0.926 16 K CB -1.846 30.579 32.500 -0.125 0.000 0.713 16 K HN 0.437 nan 8.250 nan 0.000 0.444 17 P HA -0.096 nan 4.420 nan 0.000 0.220 17 P C 1.052 178.307 177.300 -0.075 0.000 1.148 17 P CA 1.354 64.415 63.100 -0.064 0.000 0.803 17 P CB -0.053 31.665 31.700 0.031 0.000 0.782 18 A N -0.602 122.123 122.820 -0.159 0.000 1.930 18 A HA -0.121 4.199 4.320 -0.001 0.000 0.217 18 A C 2.221 179.744 177.584 -0.102 0.000 1.175 18 A CA 1.265 53.216 52.037 -0.143 0.000 0.627 18 A CB -1.535 17.341 19.000 -0.207 0.000 0.815 18 A HN 0.130 nan 8.150 nan 0.000 0.443 19 L N -0.960 120.204 121.223 -0.098 0.000 2.109 19 L HA -0.138 4.202 4.340 -0.001 0.000 0.207 19 L C 2.557 179.432 176.870 0.008 0.000 1.086 19 L CA 1.335 56.154 54.840 -0.035 0.000 0.760 19 L CB -0.436 41.592 42.059 -0.052 0.000 0.910 19 L HN 0.442 nan 8.230 nan 0.000 0.437 20 E N -0.261 119.934 120.200 -0.009 0.000 2.110 20 E HA -0.251 4.098 4.350 -0.001 0.000 0.193 20 E C 2.222 178.851 176.600 0.049 0.000 0.988 20 E CA 0.879 57.289 56.400 0.016 0.000 0.804 20 E CB -0.053 29.649 29.700 0.004 0.000 0.745 20 E HN 0.288 nan 8.360 nan 0.000 0.458 21 R N 0.789 121.319 120.500 0.050 0.000 2.073 21 R HA -0.156 4.184 4.340 -0.001 0.000 0.234 21 R C 2.264 178.668 176.300 0.173 0.000 1.134 21 R CA 1.440 57.596 56.100 0.094 0.000 0.952 21 R CB -0.240 30.098 30.300 0.063 0.000 0.850 21 R HN 0.154 nan 8.270 nan 0.000 0.433 22 A N 0.742 123.671 122.820 0.182 0.000 1.902 22 A HA -0.253 4.066 4.320 -0.001 0.000 0.217 22 A C 2.123 179.851 177.584 0.240 0.000 1.181 22 A CA 1.626 53.859 52.037 0.327 0.000 0.623 22 A CB -0.683 18.516 19.000 0.332 0.000 0.818 22 A HN 0.608 nan 8.150 nan 0.000 0.443 23 Q N -0.291 119.600 119.800 0.152 0.000 2.050 23 Q HA -0.239 4.101 4.340 -0.001 0.000 0.202 23 Q C 2.193 178.249 176.000 0.093 0.000 0.980 23 Q CA 2.066 57.931 55.803 0.103 0.000 0.840 23 Q CB -0.191 28.585 28.738 0.063 0.000 0.898 23 Q HN 0.685 nan 8.270 nan 0.000 0.424 24 K N 0.359 120.817 120.400 0.096 0.000 2.097 24 K HA -0.182 4.137 4.320 -0.001 0.000 0.206 24 K C 1.305 177.964 176.600 0.098 0.000 1.049 24 K CA 1.737 58.074 56.287 0.082 0.000 0.933 24 K CB 0.010 32.556 32.500 0.077 0.000 0.717 24 K HN 0.413 nan 8.250 nan 0.000 0.442 25 E N 0.370 120.659 120.200 0.148 0.000 2.451 25 E HA -0.021 4.328 4.350 -0.001 0.000 0.194 25 E C 1.477 178.172 176.600 0.159 0.000 1.027 25 E CA -0.160 56.344 56.400 0.172 0.000 0.914 25 E CB 0.123 29.978 29.700 0.258 0.000 1.054 25 E HN 0.134 nan 8.360 nan 0.000 0.461 26 L N 0.661 121.952 121.223 0.114 0.000 2.131 26 L HA -0.094 4.245 4.340 -0.001 0.000 0.210 26 L C 1.893 178.778 176.870 0.026 0.000 1.092 26 L CA 1.577 56.455 54.840 0.064 0.000 0.759 26 L CB -0.002 42.079 42.059 0.036 0.000 0.903 26 L HN 0.307 nan 8.230 nan 0.000 0.435 27 L N -1.741 119.505 121.223 0.038 0.000 2.513 27 L HA 0.174 4.513 4.340 -0.001 0.000 0.222 27 L C 0.279 177.176 176.870 0.046 0.000 1.096 27 L CA 0.042 54.897 54.840 0.024 0.000 0.857 27 L CB -0.069 41.998 42.059 0.014 0.000 1.026 27 L HN 0.251 nan 8.230 nan 0.000 0.469 28 N N 0.218 118.963 118.700 0.075 0.000 2.640 28 N HA 0.139 4.878 4.740 -0.001 0.000 0.262 28 N C -1.527 174.054 175.510 0.119 0.000 1.174 28 N CA -0.431 52.665 53.050 0.076 0.000 0.791 28 N CB 0.670 39.181 38.487 0.040 0.000 1.279 28 N HN -0.076 nan 8.380 nan 0.000 0.535 29 F N 3.587 123.536 119.950 -0.001 0.000 2.411 29 F HA 0.399 4.925 4.527 -0.001 0.000 0.350 29 F C 1.303 177.118 175.800 0.024 0.000 1.114 29 F CA -0.246 57.758 58.000 0.006 0.000 1.135 29 F CB 0.368 39.349 39.000 -0.031 0.000 1.120 29 F HN 0.710 nan 8.300 nan 0.000 0.495 30 N N 4.757 122.983 118.700 -0.790 0.000 2.727 30 N HA -0.260 4.480 4.740 -0.001 0.000 0.249 30 N C -0.439 174.918 175.510 -0.255 0.000 1.048 30 N CA 0.886 53.556 53.050 -0.632 0.000 0.714 30 N CB -0.788 37.188 38.487 -0.852 0.000 0.959 30 N HN 0.922 nan 8.380 nan 0.000 0.544 31 D N -2.394 117.915 120.400 -0.151 0.000 3.059 31 D HA -0.195 4.444 4.640 -0.001 0.000 0.220 31 D C 1.217 177.495 176.300 -0.037 0.000 1.169 31 D CA 1.635 55.593 54.000 -0.070 0.000 0.902 31 D CB -1.631 39.131 40.800 -0.064 0.000 1.116 31 D HN 0.786 nan 8.370 nan 0.000 0.417 32 T N -3.435 111.106 114.554 -0.021 0.000 3.067 32 T HA -0.066 4.283 4.350 -0.001 0.000 0.257 32 T C 1.103 175.819 174.700 0.026 0.000 1.105 32 T CA 0.842 62.952 62.100 0.017 0.000 1.104 32 T CB 0.406 69.311 68.868 0.062 0.000 0.925 32 T HN 0.109 nan 8.240 nan 0.000 0.498 33 Q N -0.262 119.554 119.800 0.026 0.000 2.460 33 Q HA -0.129 4.210 4.340 -0.001 0.000 0.248 33 Q C -0.332 175.688 176.000 0.033 0.000 0.847 33 Q CA 1.013 56.831 55.803 0.025 0.000 1.214 33 Q CB -2.405 26.341 28.738 0.013 0.000 1.523 33 Q HN 0.673 nan 8.270 nan 0.000 0.602 34 M N -0.648 118.986 119.600 0.056 0.000 2.591 34 M HA 0.425 4.904 4.480 -0.001 0.000 0.306 34 M C 0.332 176.679 176.300 0.079 0.000 1.190 34 M CA -0.591 54.740 55.300 0.053 0.000 0.889 34 M CB 2.285 34.917 32.600 0.053 0.000 1.728 34 M HN 0.017 nan 8.290 nan 0.000 0.458 35 S N 0.330 116.048 115.700 0.031 0.000 2.579 35 S HA 0.091 4.560 4.470 -0.001 0.000 0.275 35 S C 0.988 175.570 174.600 -0.029 0.000 1.345 35 S CA -0.409 57.791 58.200 -0.000 0.000 1.031 35 S CB 1.042 64.201 63.200 -0.068 0.000 0.892 35 S HN 0.623 nan 8.310 nan 0.000 0.529 36 V N 5.543 125.349 119.914 -0.181 0.000 2.568 36 V HA -0.164 3.955 4.120 -0.001 0.000 0.253 36 V C 2.004 178.011 176.094 -0.146 0.000 1.072 36 V CA 2.275 64.369 62.300 -0.343 0.000 1.084 36 V CB -0.528 30.681 31.823 -1.024 0.000 0.676 36 V HN 0.958 nan 8.190 nan 0.000 0.469 37 M N -0.887 118.646 119.600 -0.110 0.000 2.460 37 M HA -0.089 4.390 4.480 -0.001 0.000 0.263 37 M C 1.583 177.831 176.300 -0.086 0.000 1.071 37 M CA 1.486 56.725 55.300 -0.101 0.000 1.096 37 M CB -0.093 32.391 32.600 -0.193 0.000 1.408 37 M HN 0.415 nan 8.290 nan 0.000 0.463 38 E N -0.305 119.858 120.200 -0.061 0.000 2.498 38 E HA 0.226 4.575 4.350 -0.001 0.000 0.203 38 E C -0.094 176.499 176.600 -0.012 0.000 1.013 38 E CA -0.164 56.214 56.400 -0.037 0.000 0.927 38 E CB 0.627 30.311 29.700 -0.025 0.000 1.012 38 E HN 0.407 nan 8.360 nan 0.000 0.482 39 L N 0.985 122.206 121.223 -0.004 0.000 2.399 39 L HA 0.218 4.557 4.340 -0.001 0.000 0.266 39 L C 0.638 177.517 176.870 0.014 0.000 1.114 39 L CA -0.556 54.303 54.840 0.033 0.000 0.804 39 L CB 1.388 43.502 42.059 0.092 0.000 1.146 39 L HN -0.045 nan 8.230 nan 0.000 0.451 40 S N 0.396 116.113 115.700 0.027 0.000 2.560 40 S HA -0.020 4.449 4.470 -0.001 0.000 0.284 40 S C 1.329 175.939 174.600 0.018 0.000 1.327 40 S CA -0.570 57.638 58.200 0.014 0.000 1.055 40 S CB 0.342 63.514 63.200 -0.047 0.000 0.868 40 S HN 0.727 nan 8.310 nan 0.000 0.506 41 H N 4.511 123.502 119.070 -0.132 0.000 2.561 41 H HA 0.142 4.697 4.556 -0.001 0.000 0.278 41 H C 0.825 176.212 175.328 0.098 0.000 1.014 41 H CA 0.386 56.350 56.048 -0.139 0.000 1.211 41 H CB -0.100 29.506 29.762 -0.261 0.000 1.365 41 H HN 0.463 nan 8.280 nan 0.000 0.594 42 R N 1.545 121.891 120.500 -0.258 0.000 2.393 42 R HA 0.112 4.451 4.340 -0.001 0.000 0.244 42 R C 0.563 176.855 176.300 -0.014 0.000 0.920 42 R CA 0.293 56.307 56.100 -0.143 0.000 1.076 42 R CB 0.105 30.260 30.300 -0.242 0.000 1.119 42 R HN 0.405 nan 8.270 nan 0.000 0.524 43 S N -0.241 115.492 115.700 0.055 0.000 2.585 43 S HA 0.029 4.498 4.470 -0.001 0.000 0.273 43 S C 1.225 175.894 174.600 0.114 0.000 1.339 43 S CA -0.543 57.708 58.200 0.084 0.000 1.028 43 S CB 1.931 65.202 63.200 0.118 0.000 0.906 43 S HN 0.238 nan 8.310 nan 0.000 0.528 44 Q N 1.669 121.521 119.800 0.085 0.000 2.135 44 Q HA -0.133 4.206 4.340 -0.001 0.000 0.204 44 Q C 1.958 178.029 176.000 0.118 0.000 0.981 44 Q CA 1.944 57.796 55.803 0.083 0.000 0.856 44 Q CB -0.397 28.374 28.738 0.055 0.000 0.902 44 Q HN 0.846 nan 8.270 nan 0.000 0.425 45 S N -0.563 115.235 115.700 0.162 0.000 2.368 45 S HA -0.154 4.315 4.470 -0.001 0.000 0.224 45 S C 1.447 176.242 174.600 0.324 0.000 1.029 45 S CA 1.129 59.478 58.200 0.249 0.000 0.988 45 S CB -0.428 62.959 63.200 0.310 0.000 0.838 45 S HN 0.550 nan 8.310 nan 0.000 0.462 46 Y N 2.216 122.635 120.300 0.199 0.000 2.184 46 Y HA -0.048 4.501 4.550 -0.002 0.000 0.290 46 Y C 2.132 178.141 175.900 0.182 0.000 1.129 46 Y CA 1.505 59.704 58.100 0.166 0.000 1.144 46 Y CB -0.386 38.138 38.460 0.107 0.000 0.995 46 Y HN 0.247 nan 8.280 nan 0.000 0.513 47 E N 0.069 120.294 120.200 0.042 0.000 2.118 47 E HA -0.249 4.101 4.350 -0.001 0.000 0.195 47 E C 2.006 178.607 176.600 0.002 0.000 0.992 47 E CA 1.566 57.972 56.400 0.009 0.000 0.804 47 E CB -0.115 29.633 29.700 0.080 0.000 0.741 47 E HN 0.644 nan 8.360 nan 0.000 0.458 48 E N 0.092 120.307 120.200 0.025 0.000 2.077 48 E HA -0.167 4.182 4.350 -0.001 0.000 0.193 48 E C 2.178 178.789 176.600 0.018 0.000 0.989 48 E CA 1.107 57.533 56.400 0.043 0.000 0.800 48 E CB 0.087 29.832 29.700 0.075 0.000 0.746 48 E HN 0.072 nan 8.360 nan 0.000 0.452 49 V N 0.695 120.594 119.914 -0.025 0.000 2.295 49 V HA -0.282 3.837 4.120 -0.001 0.000 0.246 49 V C 2.251 178.277 176.094 -0.114 0.000 1.049 49 V CA 2.303 64.571 62.300 -0.053 0.000 1.024 49 V CB -0.607 31.177 31.823 -0.065 0.000 0.648 49 V HN 0.348 nan 8.190 nan 0.000 0.447 50 H N 0.494 119.333 119.070 -0.386 0.000 2.319 50 H HA -0.214 4.342 4.556 -0.001 0.000 0.299 50 H C 2.229 177.597 175.328 0.068 0.000 1.092 50 H CA 2.344 58.303 56.048 -0.149 0.000 1.302 50 H CB -0.013 29.590 29.762 -0.264 0.000 1.373 50 H HN 0.431 nan 8.280 nan 0.000 0.497 51 E N 0.259 120.459 120.200 -0.000 0.000 2.072 51 E HA -0.192 4.158 4.350 -0.001 0.000 0.191 51 E C 2.453 179.042 176.600 -0.018 0.000 0.985 51 E CA 1.486 57.874 56.400 -0.020 0.000 0.801 51 E CB -0.253 29.474 29.700 0.046 0.000 0.750 51 E HN 0.683 nan 8.360 nan 0.000 0.452 52 Q N -0.610 119.189 119.800 -0.002 0.000 2.119 52 Q HA -0.131 4.208 4.340 -0.001 0.000 0.201 52 Q C 2.005 178.007 176.000 0.004 0.000 0.972 52 Q CA 1.432 57.236 55.803 0.002 0.000 0.847 52 Q CB -0.245 28.499 28.738 0.011 0.000 0.903 52 Q HN 0.359 nan 8.270 nan 0.000 0.433 53 A N 0.533 123.357 122.820 0.008 0.000 1.902 53 A HA -0.258 4.061 4.320 -0.001 0.000 0.217 53 A C 1.925 179.605 177.584 0.160 0.000 1.181 53 A CA 1.656 53.720 52.037 0.045 0.000 0.623 53 A CB -0.526 18.449 19.000 -0.043 0.000 0.818 53 A HN 0.520 nan 8.150 nan 0.000 0.443 54 Q N -0.418 119.466 119.800 0.140 0.000 2.050 54 Q HA -0.167 4.172 4.340 -0.001 0.000 0.202 54 Q C 1.911 177.907 176.000 -0.006 0.000 0.980 54 Q CA 1.535 57.346 55.803 0.013 0.000 0.840 54 Q CB -0.219 28.426 28.738 -0.154 0.000 0.898 54 Q HN 0.624 nan 8.270 nan 0.000 0.424 55 N N 0.496 119.191 118.700 -0.008 0.000 2.166 55 N HA -0.112 4.627 4.740 -0.001 0.000 0.186 55 N C 1.781 177.287 175.510 -0.006 0.000 1.019 55 N CA 0.954 53.998 53.050 -0.010 0.000 0.856 55 N CB -0.192 38.291 38.487 -0.007 0.000 0.993 55 N HN 0.195 nan 8.380 nan 0.000 0.426 56 L N 0.450 121.674 121.223 0.000 0.000 2.017 56 L HA -0.098 4.241 4.340 -0.001 0.000 0.208 56 L C 2.233 179.099 176.870 -0.005 0.000 1.073 56 L CA 0.757 55.594 54.840 -0.005 0.000 0.745 56 L CB -0.426 41.629 42.059 -0.006 0.000 0.894 56 L HN 0.112 nan 8.230 nan 0.000 0.432 57 L N -0.548 120.681 121.223 0.010 0.000 2.042 57 L HA -0.252 4.087 4.340 -0.001 0.000 0.210 57 L C 2.850 179.705 176.870 -0.024 0.000 1.076 57 L CA 1.287 56.128 54.840 0.001 0.000 0.749 57 L CB -0.407 41.672 42.059 0.032 0.000 0.893 57 L HN 0.233 nan 8.230 nan 0.000 0.432 58 R N 0.103 120.588 120.500 -0.026 0.000 2.073 58 R HA -0.239 4.101 4.340 -0.001 0.000 0.234 58 R C 2.283 178.563 176.300 -0.034 0.000 1.134 58 R CA 1.974 58.053 56.100 -0.036 0.000 0.952 58 R CB -0.171 30.112 30.300 -0.028 0.000 0.850 58 R HN 0.400 nan 8.270 nan 0.000 0.433 59 E N 0.244 120.428 120.200 -0.026 0.000 2.047 59 E HA -0.193 4.157 4.350 -0.001 0.000 0.191 59 E C 2.014 178.595 176.600 -0.031 0.000 0.987 59 E CA 1.202 57.587 56.400 -0.026 0.000 0.799 59 E CB -0.061 29.626 29.700 -0.021 0.000 0.752 59 E HN 0.402 nan 8.360 nan 0.000 0.449 60 L N 0.362 121.566 121.223 -0.032 0.000 2.156 60 L HA -0.097 4.243 4.340 -0.001 0.000 0.208 60 L C 2.239 179.086 176.870 -0.037 0.000 1.095 60 L CA 0.683 55.502 54.840 -0.035 0.000 0.770 60 L CB -0.015 42.023 42.059 -0.034 0.000 0.914 60 L HN 0.232 nan 8.230 nan 0.000 0.439 61 L N -1.126 120.070 121.223 -0.045 0.000 2.640 61 L HA 0.105 4.444 4.340 -0.001 0.000 0.230 61 L C 0.293 177.125 176.870 -0.063 0.000 1.123 61 L CA -0.011 54.795 54.840 -0.056 0.000 0.900 61 L CB 0.103 42.115 42.059 -0.078 0.000 1.146 61 L HN 0.264 nan 8.230 nan 0.000 0.484 62 Q N 1.037 120.804 119.800 -0.054 0.000 2.453 62 Q HA -0.187 4.152 4.340 -0.001 0.000 0.330 62 Q C -0.301 175.649 176.000 -0.084 0.000 1.417 62 Q CA 0.396 56.168 55.803 -0.052 0.000 0.902 62 Q CB -1.509 27.206 28.738 -0.037 0.000 1.154 62 Q HN 0.470 nan 8.270 nan 0.000 0.395 63 I N 1.560 122.072 120.570 -0.097 0.000 2.452 63 I HA 0.136 4.305 4.170 -0.001 0.000 0.287 63 I C -1.590 174.472 176.117 -0.092 0.000 1.079 63 I CA -1.807 59.402 61.300 -0.152 0.000 1.387 63 I CB 0.276 38.198 38.000 -0.131 0.000 1.404 63 I HN 0.014 nan 8.210 nan 0.000 0.522 64 P HA 0.094 nan 4.420 nan 0.000 0.271 64 P C 0.108 177.485 177.300 0.129 0.000 1.233 64 P CA -0.284 62.845 63.100 0.049 0.000 0.789 64 P CB 0.498 32.274 31.700 0.128 0.000 0.951 65 N N 0.921 119.678 118.700 0.094 0.000 2.512 65 N HA -0.108 4.632 4.740 -0.001 0.000 0.183 65 N C 0.719 176.276 175.510 0.079 0.000 1.073 65 N CA 0.874 53.966 53.050 0.071 0.000 0.911 65 N CB -0.431 38.080 38.487 0.040 0.000 0.964 65 N HN 0.556 nan 8.380 nan 0.000 0.447 66 D N -1.203 119.267 120.400 0.116 0.000 2.325 66 D HA -0.081 4.558 4.640 -0.001 0.000 0.225 66 D C -0.320 175.936 176.300 -0.073 0.000 1.096 66 D CA -0.120 53.888 54.000 0.013 0.000 0.844 66 D CB -0.400 40.381 40.800 -0.032 0.000 0.925 66 D HN 0.090 nan 8.370 nan 0.000 0.513 67 Y N 0.542 120.824 120.300 -0.031 0.000 2.446 67 Y HA 0.445 4.995 4.550 -0.001 0.000 0.338 67 Y C 0.509 176.377 175.900 -0.053 0.000 1.055 67 Y CA -1.043 57.031 58.100 -0.043 0.000 1.101 67 Y CB 1.597 40.030 38.460 -0.045 0.000 1.221 67 Y HN -0.181 nan 8.280 nan 0.000 0.460 68 Q N 1.900 121.744 119.800 0.074 0.000 2.348 68 Q HA 0.668 5.008 4.340 -0.001 0.000 0.271 68 Q C -1.619 174.363 176.000 -0.030 0.000 1.067 68 Q CA -0.802 55.002 55.803 0.003 0.000 0.839 68 Q CB 1.541 30.268 28.738 -0.019 0.000 1.354 68 Q HN 0.723 nan 8.270 nan 0.000 0.447 69 I N 4.079 124.578 120.570 -0.118 0.000 2.330 69 I HA 0.289 4.459 4.170 -0.001 0.000 0.289 69 I C -0.726 175.165 176.117 -0.376 0.000 1.001 69 I CA -0.399 60.765 61.300 -0.226 0.000 1.193 69 I CB 0.931 38.761 38.000 -0.284 0.000 1.345 69 I HN 0.419 nan 8.210 nan 0.000 0.461 70 L N 6.261 127.323 121.223 -0.269 0.000 2.331 70 L HA 0.554 4.893 4.340 -0.001 0.000 0.275 70 L C -0.897 175.855 176.870 -0.197 0.000 1.022 70 L CA -0.522 54.191 54.840 -0.212 0.000 0.812 70 L CB 1.299 43.355 42.059 -0.005 0.000 1.257 70 L HN 0.449 nan 8.230 nan 0.000 0.435 71 F N 3.585 123.569 119.950 0.056 0.000 2.382 71 F HA 0.518 5.045 4.527 -0.001 0.000 0.361 71 F C -0.140 175.662 175.800 0.003 0.000 1.109 71 F CA -0.689 57.334 58.000 0.040 0.000 1.031 71 F CB 1.199 40.251 39.000 0.087 0.000 1.234 71 F HN 0.161 nan 8.300 nan 0.000 0.445 72 L N 2.849 124.143 121.223 0.119 0.000 2.319 72 L HA 0.490 4.829 4.340 -0.001 0.000 0.267 72 L C -0.281 176.573 176.870 -0.026 0.000 1.011 72 L CA -1.087 53.726 54.840 -0.045 0.000 0.818 72 L CB 2.111 44.080 42.059 -0.150 0.000 1.316 72 L HN 0.539 nan 8.230 nan 0.000 0.432 73 Q N -0.055 119.710 119.800 -0.060 0.000 2.256 73 Q HA 0.479 4.818 4.340 -0.001 0.000 0.232 73 Q C 0.649 176.606 176.000 -0.072 0.000 0.965 73 Q CA 0.304 56.078 55.803 -0.048 0.000 0.908 73 Q CB 1.360 30.077 28.738 -0.035 0.000 1.209 73 Q HN 0.920 nan 8.270 nan 0.000 0.489 74 G N -0.455 108.307 108.800 -0.064 0.000 2.231 74 G HA2 -0.047 3.912 3.960 -0.001 0.000 0.206 74 G HA3 -0.047 3.912 3.960 -0.001 0.000 0.206 74 G C 0.405 175.247 174.900 -0.097 0.000 0.996 74 G CA -0.159 44.896 45.100 -0.075 0.000 0.645 74 G HN 1.291 nan 8.290 nan 0.000 0.498 75 G N -0.782 107.958 108.800 -0.100 0.000 2.795 75 G HA2 0.332 4.291 3.960 -0.001 0.000 0.664 75 G HA3 0.332 4.291 3.960 -0.001 0.000 0.664 75 G C 1.114 175.901 174.900 -0.188 0.000 1.381 75 G CA 0.945 45.967 45.100 -0.131 0.000 0.853 75 G HN 1.870 nan 8.290 nan 0.000 0.545 76 A N -0.255 122.431 122.820 -0.224 0.000 1.978 76 A HA 0.128 4.448 4.320 -0.001 0.000 0.220 76 A C 2.752 179.903 177.584 -0.722 0.000 1.170 76 A CA 2.885 54.753 52.037 -0.282 0.000 0.636 76 A CB -0.613 18.263 19.000 -0.206 0.000 0.810 76 A HN 1.606 nan 8.150 nan 0.000 0.448 77 S N -0.661 114.641 115.700 -0.664 0.000 2.399 77 S HA -0.127 4.343 4.470 -0.001 0.000 0.231 77 S C 1.761 176.128 174.600 -0.389 0.000 1.022 77 S CA 1.348 59.117 58.200 -0.719 0.000 0.983 77 S CB -0.331 62.752 63.200 -0.196 0.000 0.803 77 S HN 0.493 nan 8.310 nan 0.000 0.480 78 L N 1.807 122.875 121.223 -0.258 0.000 2.141 78 L HA -0.022 4.318 4.340 -0.001 0.000 0.209 78 L C 2.181 178.943 176.870 -0.180 0.000 1.094 78 L CA 1.546 56.291 54.840 -0.159 0.000 0.763 78 L CB -0.551 41.431 42.059 -0.129 0.000 0.908 78 L HN 0.125 nan 8.230 nan 0.000 0.437 79 Q N -0.747 118.872 119.800 -0.302 0.000 2.226 79 Q HA -0.162 4.177 4.340 -0.001 0.000 0.204 79 Q C 2.270 178.162 176.000 -0.180 0.000 0.975 79 Q CA 1.655 57.233 55.803 -0.375 0.000 0.866 79 Q CB -0.494 27.729 28.738 -0.859 0.000 0.915 79 Q HN 0.608 nan 8.270 nan 0.000 0.440 80 F N -0.180 119.698 119.950 -0.121 0.000 2.202 80 F HA -0.215 4.311 4.527 -0.001 0.000 0.301 80 F C 2.506 178.304 175.800 -0.004 0.000 1.082 80 F CA 1.071 59.067 58.000 -0.008 0.000 1.313 80 F CB -0.037 39.006 39.000 0.070 0.000 1.024 80 F HN 0.122 nan 8.300 nan 0.000 0.495 81 T N -0.609 114.040 114.554 0.159 0.000 3.010 81 T HA 0.011 4.361 4.350 -0.001 0.000 0.252 81 T C 1.874 176.598 174.700 0.040 0.000 1.047 81 T CA 0.349 62.504 62.100 0.091 0.000 1.140 81 T CB -0.020 68.887 68.868 0.065 0.000 0.885 81 T HN 0.098 nan 8.240 nan 0.000 0.464 82 M N 0.598 120.184 119.600 -0.023 0.000 2.159 82 M HA 0.006 4.486 4.480 -0.001 0.000 0.263 82 M C 2.096 178.423 176.300 0.045 0.000 1.063 82 M CA 1.238 56.485 55.300 -0.089 0.000 1.110 82 M CB -0.285 32.164 32.600 -0.252 0.000 1.374 82 M HN 0.314 nan 8.290 nan 0.000 0.411 83 L N 1.690 122.974 121.223 0.102 0.000 1.976 83 L HA -0.074 4.265 4.340 -0.001 0.000 0.209 83 L C -0.892 176.039 176.870 0.102 0.000 1.071 83 L CA 2.205 57.109 54.840 0.107 0.000 0.746 83 L CB -1.896 40.125 42.059 -0.062 0.000 0.890 83 L HN 0.052 nan 8.230 nan 0.000 0.432 84 P HA -0.203 nan 4.420 nan 0.000 0.221 84 P C 2.029 179.431 177.300 0.170 0.000 1.150 84 P CA 1.709 64.961 63.100 0.253 0.000 0.800 84 P CB -0.263 31.608 31.700 0.285 0.000 0.787 85 M N -0.590 119.077 119.600 0.111 0.000 2.202 85 M HA -0.130 4.349 4.480 -0.001 0.000 0.262 85 M C 1.711 178.058 176.300 0.079 0.000 1.063 85 M CA 1.716 57.058 55.300 0.070 0.000 1.097 85 M CB -0.265 32.348 32.600 0.021 0.000 1.382 85 M HN -0.078 nan 8.290 nan 0.000 0.413 86 N N -0.670 118.101 118.700 0.118 0.000 2.402 86 N HA 0.049 4.788 4.740 -0.001 0.000 0.174 86 N C 1.435 177.029 175.510 0.140 0.000 1.027 86 N CA 0.956 54.091 53.050 0.142 0.000 0.891 86 N CB 0.450 39.104 38.487 0.278 0.000 1.016 86 N HN 0.384 nan 8.380 nan 0.000 0.439 87 L N 0.300 121.624 121.223 0.168 0.000 2.642 87 L HA 0.216 4.555 4.340 -0.001 0.000 0.233 87 L C 0.107 177.107 176.870 0.217 0.000 1.077 87 L CA -0.066 54.885 54.840 0.185 0.000 0.879 87 L CB 0.504 42.693 42.059 0.218 0.000 1.151 87 L HN 0.011 nan 8.230 nan 0.000 0.495 88 L N 2.377 123.744 121.223 0.240 0.000 2.387 88 L HA 0.201 4.540 4.340 -0.001 0.000 0.267 88 L C 0.647 177.577 176.870 0.100 0.000 1.197 88 L CA 0.101 55.047 54.840 0.177 0.000 1.070 88 L CB -0.194 41.995 42.059 0.217 0.000 1.349 88 L HN 0.074 nan 8.230 nan 0.000 0.422 89 T N 0.543 115.139 114.554 0.071 0.000 2.881 89 T HA 0.292 4.642 4.350 -0.001 0.000 0.278 89 T C 0.237 174.956 174.700 0.032 0.000 0.982 89 T CA -0.910 61.218 62.100 0.048 0.000 0.989 89 T CB 0.842 69.734 68.868 0.039 0.000 1.058 89 T HN 0.502 nan 8.240 nan 0.000 0.529 90 K N -0.061 120.354 120.400 0.026 0.000 2.484 90 K HA 0.322 4.641 4.320 -0.001 0.000 0.280 90 K C 1.428 178.035 176.600 0.013 0.000 1.013 90 K CA 1.149 57.447 56.287 0.019 0.000 1.029 90 K CB -0.564 31.946 32.500 0.016 0.000 0.902 90 K HN 1.069 nan 8.250 nan 0.000 0.481 91 G N 2.209 111.015 108.800 0.010 0.000 2.217 91 G HA2 -0.293 3.667 3.960 -0.001 0.000 0.246 91 G HA3 -0.293 3.667 3.960 -0.001 0.000 0.246 91 G C 0.174 175.073 174.900 -0.003 0.000 0.990 91 G CA 0.546 45.649 45.100 0.004 0.000 0.627 91 G HN 0.855 nan 8.290 nan 0.000 0.522 92 T N -1.189 113.362 114.554 -0.005 0.000 2.937 92 T HA 0.799 5.148 4.350 -0.001 0.000 0.283 92 T C -0.054 174.623 174.700 -0.039 0.000 1.012 92 T CA -0.781 61.305 62.100 -0.025 0.000 0.997 92 T CB 2.469 71.322 68.868 -0.026 0.000 1.136 92 T HN 0.599 nan 8.240 nan 0.000 0.551 93 I N 0.489 121.009 120.570 -0.083 0.000 2.498 93 I HA 0.507 4.676 4.170 -0.001 0.000 0.290 93 I C 0.628 176.600 176.117 -0.242 0.000 1.032 93 I CA -1.210 60.033 61.300 -0.094 0.000 1.073 93 I CB 2.081 40.041 38.000 -0.067 0.000 1.251 93 I HN 0.955 nan 8.210 nan 0.000 0.426 94 G N 3.826 112.503 108.800 -0.205 0.000 2.391 94 G HA2 0.176 4.135 3.960 -0.001 0.000 0.305 94 G HA3 0.176 4.135 3.960 -0.001 0.000 0.305 94 G C -0.486 174.372 174.900 -0.070 0.000 1.072 94 G CA -0.226 44.595 45.100 -0.465 0.000 1.016 94 G HN 0.525 nan 8.290 nan 0.000 0.418 95 N N 1.527 120.081 118.700 -0.243 0.000 2.419 95 N HA 0.414 5.154 4.740 -0.001 0.000 0.277 95 N C -1.422 174.062 175.510 -0.044 0.000 1.006 95 N CA -0.477 52.594 53.050 0.035 0.000 0.923 95 N CB 0.854 39.356 38.487 0.026 0.000 1.140 95 N HN 0.368 nan 8.380 nan 0.000 0.488 96 Y N 1.109 121.469 120.300 0.100 0.000 2.409 96 Y HA 0.421 4.970 4.550 -0.001 0.000 0.343 96 Y C -0.048 175.877 175.900 0.041 0.000 0.973 96 Y CA -0.868 57.303 58.100 0.118 0.000 1.064 96 Y CB 1.672 40.178 38.460 0.077 0.000 1.207 96 Y HN 0.113 nan 8.280 nan 0.000 0.452 97 V N 5.265 125.267 119.914 0.147 0.000 2.350 97 V HA 0.285 4.404 4.120 -0.001 0.000 0.276 97 V C -0.214 175.998 176.094 0.197 0.000 1.028 97 V CA -0.792 61.538 62.300 0.050 0.000 0.860 97 V CB 0.812 32.591 31.823 -0.074 0.000 0.990 97 V HN 0.552 nan 8.190 nan 0.000 0.453 98 L N 5.573 126.905 121.223 0.182 0.000 2.261 98 L HA 0.406 4.746 4.340 -0.001 0.000 0.289 98 L C 0.970 177.989 176.870 0.248 0.000 1.059 98 L CA -0.056 54.911 54.840 0.211 0.000 0.816 98 L CB 1.090 43.298 42.059 0.248 0.000 1.191 98 L HN 0.853 nan 8.230 nan 0.000 0.431 99 T N -1.800 112.789 114.554 0.058 0.000 3.111 99 T HA 0.509 4.858 4.350 -0.001 0.000 0.284 99 T C 0.457 174.827 174.700 -0.551 0.000 0.983 99 T CA 0.079 62.172 62.100 -0.012 0.000 0.900 99 T CB 0.907 69.880 68.868 0.175 0.000 1.132 99 T HN 0.722 nan 8.240 nan 0.000 0.531 100 G N 0.500 108.665 108.800 -1.058 0.000 2.341 100 G HA2 0.393 4.352 3.960 -0.001 0.000 0.299 100 G HA3 0.393 4.352 3.960 -0.001 0.000 0.299 100 G C 0.368 174.901 174.900 -0.612 0.000 1.274 100 G CA 0.143 44.557 45.100 -1.143 0.000 0.853 100 G HN -0.034 nan 8.290 nan 0.000 0.493 101 S N -1.317 114.278 115.700 -0.174 0.000 2.368 101 S HA -0.075 4.394 4.470 -0.001 0.000 0.224 101 S C 1.848 176.311 174.600 -0.228 0.000 1.029 101 S CA 2.202 60.289 58.200 -0.189 0.000 0.988 101 S CB -0.410 62.612 63.200 -0.297 0.000 0.838 101 S HN 0.537 nan 8.310 nan 0.000 0.462 102 W N 1.651 122.955 121.300 0.006 0.000 2.374 102 W HA -0.035 4.625 4.660 -0.001 0.000 0.288 102 W C 2.862 179.351 176.519 -0.050 0.000 1.218 102 W CA 0.688 58.067 57.345 0.055 0.000 1.245 102 W CB -0.443 29.117 29.460 0.167 0.000 1.126 102 W HN 0.262 nan 8.180 nan 0.000 0.545 103 S N 0.351 116.147 115.700 0.160 0.000 2.368 103 S HA -0.216 4.253 4.470 -0.001 0.000 0.225 103 S C 1.413 175.984 174.600 -0.049 0.000 1.030 103 S CA 1.628 59.894 58.200 0.110 0.000 0.999 103 S CB -0.463 62.804 63.200 0.111 0.000 0.844 103 S HN 0.389 nan 8.310 nan 0.000 0.459 104 E N 1.125 121.279 120.200 -0.077 0.000 2.077 104 E HA -0.125 4.224 4.350 -0.001 0.000 0.193 104 E C 2.120 178.605 176.600 -0.190 0.000 0.989 104 E CA 0.850 57.186 56.400 -0.107 0.000 0.800 104 E CB -0.092 29.580 29.700 -0.046 0.000 0.746 104 E HN 0.420 nan 8.360 nan 0.000 0.452 105 K N 0.428 120.710 120.400 -0.196 0.000 2.097 105 K HA -0.091 4.228 4.320 -0.001 0.000 0.206 105 K C 2.210 178.495 176.600 -0.525 0.000 1.049 105 K CA 0.984 57.147 56.287 -0.207 0.000 0.933 105 K CB -0.099 32.430 32.500 0.049 0.000 0.717 105 K HN 0.051 nan 8.250 nan 0.000 0.442 106 A N 1.659 123.934 122.820 -0.908 0.000 1.898 106 A HA -0.148 4.171 4.320 -0.001 0.000 0.216 106 A C 2.132 179.313 177.584 -0.671 0.000 1.181 106 A CA 1.051 52.508 52.037 -0.967 0.000 0.620 106 A CB -0.518 18.015 19.000 -0.777 0.000 0.819 106 A HN 0.239 nan 8.150 nan 0.000 0.442 107 L N 0.229 120.961 121.223 -0.817 0.000 2.012 107 L HA -0.171 4.168 4.340 -0.001 0.000 0.210 107 L C 2.287 178.850 176.870 -0.513 0.000 1.073 107 L CA 2.856 57.065 54.840 -1.052 0.000 0.748 107 L CB -0.649 40.991 42.059 -0.698 0.000 0.891 107 L HN 0.454 nan 8.230 nan 0.000 0.431 108 K N -0.674 119.540 120.400 -0.309 0.000 2.074 108 K HA -0.212 4.107 4.320 -0.001 0.000 0.209 108 K C 1.957 178.494 176.600 -0.105 0.000 1.048 108 K CA 1.772 57.964 56.287 -0.158 0.000 0.926 108 K CB -0.127 32.316 32.500 -0.096 0.000 0.713 108 K HN 0.363 nan 8.250 nan 0.000 0.444 109 E N 0.181 120.329 120.200 -0.086 0.000 2.106 109 E HA -0.134 4.215 4.350 -0.001 0.000 0.192 109 E C 1.999 178.607 176.600 0.012 0.000 0.984 109 E CA 1.219 57.623 56.400 0.007 0.000 0.806 109 E CB -0.341 29.420 29.700 0.102 0.000 0.750 109 E HN 0.481 nan 8.360 nan 0.000 0.458 110 A N 1.565 124.369 122.820 -0.026 0.000 1.969 110 A HA -0.173 4.146 4.320 -0.001 0.000 0.218 110 A C 2.039 179.638 177.584 0.026 0.000 1.169 110 A CA 1.312 53.387 52.037 0.063 0.000 0.635 110 A CB -0.316 18.787 19.000 0.172 0.000 0.810 110 A HN 0.106 nan 8.150 nan 0.000 0.445 111 K N -0.376 120.000 120.400 -0.040 0.000 2.209 111 K HA -0.017 4.303 4.320 -0.001 0.000 0.204 111 K C 1.510 178.111 176.600 0.001 0.000 1.048 111 K CA 1.043 57.316 56.287 -0.024 0.000 0.940 111 K CB -0.318 32.152 32.500 -0.050 0.000 0.729 111 K HN 0.491 nan 8.250 nan 0.000 0.451 112 L N 0.425 121.652 121.223 0.007 0.000 2.376 112 L HA -0.079 4.260 4.340 -0.001 0.000 0.219 112 L C 1.713 178.600 176.870 0.029 0.000 1.133 112 L CA 0.689 55.539 54.840 0.017 0.000 0.816 112 L CB -0.007 42.065 42.059 0.021 0.000 0.933 112 L HN 0.160 nan 8.230 nan 0.000 0.449 113 L N -1.824 119.424 121.223 0.042 0.000 2.781 113 L HA 0.412 4.751 4.340 -0.001 0.000 0.245 113 L C 0.832 177.734 176.870 0.053 0.000 1.118 113 L CA 0.035 54.906 54.840 0.051 0.000 0.918 113 L CB 0.668 42.769 42.059 0.071 0.000 1.246 113 L HN 0.217 nan 8.230 nan 0.000 0.526 114 G N -0.418 108.413 108.800 0.051 0.000 2.341 114 G HA2 0.130 4.089 3.960 -0.001 0.000 0.299 114 G HA3 0.130 4.089 3.960 -0.001 0.000 0.299 114 G C -1.778 173.146 174.900 0.041 0.000 1.274 114 G CA -0.611 44.517 45.100 0.046 0.000 0.853 114 G HN -0.123 nan 8.290 nan 0.000 0.493 115 E N -0.101 120.120 120.200 0.035 0.000 2.373 115 E HA 0.519 4.868 4.350 -0.001 0.000 0.267 115 E C 0.302 176.931 176.600 0.049 0.000 1.032 115 E CA 0.114 56.535 56.400 0.035 0.000 0.889 115 E CB 0.674 30.389 29.700 0.026 0.000 0.984 115 E HN 0.689 nan 8.360 nan 0.000 0.425 116 T N 1.161 115.756 114.554 0.068 0.000 2.887 116 T HA 0.430 4.779 4.350 -0.001 0.000 0.292 116 T C -0.822 173.980 174.700 0.169 0.000 1.087 116 T CA -0.916 61.251 62.100 0.112 0.000 1.009 116 T CB 1.634 70.539 68.868 0.063 0.000 1.203 116 T HN 0.572 nan 8.240 nan 0.000 0.518 117 H N -0.317 118.800 119.070 0.079 0.000 3.037 117 H HA 0.464 5.019 4.556 -0.001 0.000 0.355 117 H C -1.725 173.662 175.328 0.099 0.000 1.263 117 H CA -0.843 55.243 56.048 0.063 0.000 1.129 117 H CB 2.003 31.790 29.762 0.041 0.000 1.861 117 H HN 0.682 nan 8.280 nan 0.000 0.546 118 I N 3.347 123.685 120.570 -0.387 0.000 2.330 118 I HA 0.216 4.385 4.170 -0.001 0.000 0.286 118 I C 1.224 177.219 176.117 -0.205 0.000 1.025 118 I CA -0.229 60.962 61.300 -0.182 0.000 1.197 118 I CB 1.510 39.427 38.000 -0.139 0.000 1.358 118 I HN 0.664 nan 8.210 nan 0.000 0.467 119 A N 5.286 128.129 122.820 0.037 0.000 1.930 119 A HA 0.448 4.767 4.320 -0.001 0.000 0.217 119 A C 1.066 178.645 177.584 -0.007 0.000 1.175 119 A CA 1.396 53.474 52.037 0.068 0.000 0.627 119 A CB 0.034 18.993 19.000 -0.067 0.000 0.815 119 A HN 0.793 nan 8.150 nan 0.000 0.443 120 A N -2.518 120.263 122.820 -0.066 0.000 2.597 120 A HA 0.625 4.944 4.320 -0.001 0.000 0.292 120 A C -0.582 177.028 177.584 0.044 0.000 1.057 120 A CA 0.359 52.407 52.037 0.019 0.000 0.674 120 A CB 0.384 19.448 19.000 0.106 0.000 1.278 120 A HN 1.142 nan 8.150 nan 0.000 0.416 121 S N -0.638 115.113 115.700 0.085 0.000 2.548 121 S HA 0.599 5.068 4.470 -0.001 0.000 0.278 121 S C -0.047 174.599 174.600 0.077 0.000 1.150 121 S CA 0.473 58.738 58.200 0.108 0.000 0.907 121 S CB 1.277 64.512 63.200 0.059 0.000 1.108 121 S HN 1.929 nan 8.310 nan 0.000 0.459 122 T N 1.220 115.841 114.554 0.112 0.000 3.214 122 T HA 0.303 4.652 4.350 -0.001 0.000 0.264 122 T C 1.227 175.705 174.700 -0.369 0.000 1.012 122 T CA -0.305 61.782 62.100 -0.021 0.000 0.901 122 T CB 0.126 69.038 68.868 0.074 0.000 1.070 122 T HN 0.592 nan 8.240 nan 0.000 0.561 123 K N 1.552 121.603 120.400 -0.581 0.000 2.063 123 K HA -0.055 4.264 4.320 -0.001 0.000 0.208 123 K C 2.417 178.677 176.600 -0.566 0.000 1.048 123 K CA 1.431 57.080 56.287 -1.064 0.000 0.928 123 K CB -0.551 31.635 32.500 -0.524 0.000 0.713 123 K HN 0.445 nan 8.250 nan 0.000 0.442 124 A N 0.694 123.335 122.820 -0.298 0.000 2.019 124 A HA -0.123 4.197 4.320 -0.001 0.000 0.219 124 A C 1.292 178.782 177.584 -0.157 0.000 1.164 124 A CA 1.601 53.531 52.037 -0.179 0.000 0.644 124 A CB -0.354 18.580 19.000 -0.111 0.000 0.805 124 A HN 0.458 nan 8.150 nan 0.000 0.449 125 N N -0.414 118.181 118.700 -0.175 0.000 2.279 125 N HA 0.201 4.940 4.740 -0.001 0.000 0.226 125 N C -0.201 175.240 175.510 -0.115 0.000 1.126 125 N CA 0.413 53.392 53.050 -0.117 0.000 0.846 125 N CB 0.234 38.668 38.487 -0.088 0.000 1.050 125 N HN 0.177 nan 8.380 nan 0.000 0.502 126 S N -0.020 115.560 115.700 -0.199 0.000 3.641 126 S HA -0.254 4.215 4.470 -0.001 0.000 0.346 126 S C -0.488 174.102 174.600 -0.017 0.000 1.074 126 S CA 0.406 58.542 58.200 -0.106 0.000 1.026 126 S CB -2.076 61.220 63.200 0.160 0.000 0.908 126 S HN 0.636 nan 8.310 nan 0.000 0.479 127 Y N -1.519 118.698 120.300 -0.139 0.000 3.234 127 Y HA -0.314 4.235 4.550 -0.001 0.000 0.207 127 Y C 1.341 177.268 175.900 0.046 0.000 1.316 127 Y CA 0.775 58.759 58.100 -0.193 0.000 1.309 127 Y CB -1.884 36.132 38.460 -0.739 0.000 1.408 127 Y HN 0.577 nan 8.280 nan 0.000 0.544 128 Q N -0.037 119.817 119.800 0.090 0.000 2.425 128 Q HA 0.068 4.408 4.340 -0.001 0.000 0.204 128 Q C 0.757 176.766 176.000 0.015 0.000 0.933 128 Q CA 0.778 56.552 55.803 -0.048 0.000 0.939 128 Q CB 0.561 29.180 28.738 -0.198 0.000 1.044 128 Q HN 0.521 nan 8.270 nan 0.000 0.513 129 S N -1.033 114.696 115.700 0.049 0.000 2.615 129 S HA 0.457 4.927 4.470 -0.001 0.000 0.269 129 S C -1.000 173.614 174.600 0.023 0.000 1.161 129 S CA -1.035 57.175 58.200 0.015 0.000 0.817 129 S CB 1.202 64.388 63.200 -0.022 0.000 1.131 129 S HN -0.009 nan 8.310 nan 0.000 0.467 130 I N 2.644 123.186 120.570 -0.048 0.000 2.371 130 I HA 0.421 4.590 4.170 -0.001 0.000 0.290 130 I C -1.983 174.113 176.117 -0.035 0.000 1.028 130 I CA -2.184 59.048 61.300 -0.112 0.000 1.345 130 I CB 0.218 38.008 38.000 -0.349 0.000 1.407 130 I HN 0.559 nan 8.210 nan 0.000 0.501 131 P HA 0.098 nan 4.420 nan 0.000 0.272 131 P C -0.591 176.790 177.300 0.136 0.000 1.223 131 P CA -0.340 62.856 63.100 0.160 0.000 0.784 131 P CB 0.756 32.640 31.700 0.306 0.000 0.923 132 D N 1.154 121.569 120.400 0.024 0.000 2.414 132 D HA 0.032 4.671 4.640 -0.001 0.000 0.242 132 D C 1.353 177.614 176.300 -0.065 0.000 1.129 132 D CA 0.101 54.026 54.000 -0.126 0.000 0.885 132 D CB 0.231 40.971 40.800 -0.100 0.000 1.198 132 D HN 0.369 nan 8.370 nan 0.000 0.437 133 F N 0.480 120.191 119.950 -0.398 0.000 2.269 133 F HA -0.207 4.319 4.527 -0.001 0.000 0.301 133 F C 2.582 178.049 175.800 -0.554 0.000 1.082 133 F CA 0.421 57.863 58.000 -0.930 0.000 1.360 133 F CB -0.057 38.544 39.000 -0.665 0.000 1.041 133 F HN 0.301 nan 8.300 nan 0.000 0.512 134 S N 0.046 115.700 115.700 -0.076 0.000 2.469 134 S HA -0.176 4.293 4.470 -0.001 0.000 0.238 134 S C 1.278 175.918 174.600 0.066 0.000 0.998 134 S CA 0.983 59.178 58.200 -0.009 0.000 0.957 134 S CB -0.511 62.681 63.200 -0.014 0.000 0.764 134 S HN 0.508 nan 8.310 nan 0.000 0.514 135 E N 0.137 120.417 120.200 0.133 0.000 2.435 135 E HA 0.120 4.469 4.350 -0.001 0.000 0.195 135 E C -0.617 176.214 176.600 0.385 0.000 1.029 135 E CA -0.116 56.423 56.400 0.233 0.000 0.865 135 E CB -0.009 29.844 29.700 0.255 0.000 0.833 135 E HN 0.471 nan 8.360 nan 0.000 0.510 136 F N 2.225 122.251 119.950 0.127 0.000 2.504 136 F HA 0.091 4.618 4.527 -0.001 0.000 0.369 136 F C 0.784 176.640 175.800 0.093 0.000 1.082 136 F CA -0.464 57.611 58.000 0.125 0.000 1.216 136 F CB 0.250 39.324 39.000 0.123 0.000 1.108 136 F HN -0.150 nan 8.300 nan 0.000 0.554 137 Q N 4.785 124.747 119.800 0.270 0.000 2.390 137 Q HA 0.458 4.797 4.340 -0.001 0.000 0.249 137 Q C -0.736 175.350 176.000 0.143 0.000 0.996 137 Q CA -0.310 55.617 55.803 0.207 0.000 0.899 137 Q CB 1.476 30.385 28.738 0.285 0.000 1.216 137 Q HN 0.535 nan 8.270 nan 0.000 0.465 138 L N 2.157 123.391 121.223 0.018 0.000 2.334 138 L HA 0.528 4.868 4.340 -0.001 0.000 0.272 138 L C -0.039 176.737 176.870 -0.156 0.000 1.020 138 L CA -0.975 53.809 54.840 -0.093 0.000 0.812 138 L CB 1.299 43.181 42.059 -0.294 0.000 1.264 138 L HN 0.545 nan 8.230 nan 0.000 0.439 139 N N 0.666 119.294 118.700 -0.120 0.000 2.314 139 N HA 0.127 4.867 4.740 -0.001 0.000 0.304 139 N C 0.375 175.895 175.510 0.018 0.000 1.073 139 N CA -0.483 52.505 53.050 -0.104 0.000 0.822 139 N CB 2.230 40.614 38.487 -0.172 0.000 1.280 139 N HN 0.684 nan 8.380 nan 0.000 0.489 140 E N 0.676 120.877 120.200 0.002 0.000 2.209 140 E HA -0.213 4.136 4.350 -0.001 0.000 0.196 140 E C 0.384 177.023 176.600 0.064 0.000 0.993 140 E CA 1.252 57.685 56.400 0.055 0.000 0.819 140 E CB -0.198 29.512 29.700 0.016 0.000 0.745 140 E HN 0.510 nan 8.360 nan 0.000 0.477 141 N N 1.331 120.042 118.700 0.019 0.000 2.320 141 N HA 0.016 4.755 4.740 -0.001 0.000 0.237 141 N C -0.886 174.609 175.510 -0.027 0.000 1.129 141 N CA -0.182 52.867 53.050 -0.003 0.000 0.854 141 N CB -0.014 38.464 38.487 -0.014 0.000 1.083 141 N HN -0.047 nan 8.380 nan 0.000 0.504 142 D N 1.040 121.435 120.400 -0.008 0.000 2.458 142 D HA 0.094 4.733 4.640 -0.001 0.000 0.243 142 D C 1.027 177.244 176.300 -0.138 0.000 1.146 142 D CA 0.058 54.009 54.000 -0.082 0.000 0.877 142 D CB 1.527 42.327 40.800 -0.000 0.000 1.176 142 D HN 0.354 nan 8.370 nan 0.000 0.461 143 A N 3.209 125.907 122.820 -0.203 0.000 1.970 143 A HA 0.036 4.356 4.320 -0.001 0.000 0.216 143 A C 0.216 177.784 177.584 -0.026 0.000 1.170 143 A CA 1.107 53.073 52.037 -0.117 0.000 0.645 143 A CB -0.307 18.639 19.000 -0.090 0.000 0.816 143 A HN 0.697 nan 8.150 nan 0.000 0.447 144 Y N -5.269 114.983 120.300 -0.080 0.000 2.774 144 Y HA 0.607 5.157 4.550 -0.001 0.000 0.346 144 Y C -1.465 174.372 175.900 -0.104 0.000 1.222 144 Y CA -1.808 56.229 58.100 -0.105 0.000 1.088 144 Y CB 0.542 38.966 38.460 -0.059 0.000 1.354 144 Y HN 0.027 nan 8.280 nan 0.000 0.455 145 L N 3.068 124.369 121.223 0.131 0.000 2.325 145 L HA 0.510 4.849 4.340 -0.001 0.000 0.281 145 L C -1.177 175.760 176.870 0.113 0.000 1.004 145 L CA -0.371 54.517 54.840 0.080 0.000 0.823 145 L CB 1.149 43.258 42.059 0.083 0.000 1.236 145 L HN 0.892 nan 8.230 nan 0.000 0.415 146 H N 6.175 125.182 119.070 -0.105 0.000 2.459 146 H HA 0.580 5.135 4.556 -0.001 0.000 0.332 146 H C -1.004 174.291 175.328 -0.054 0.000 1.094 146 H CA -0.485 55.482 56.048 -0.135 0.000 1.224 146 H CB 1.589 31.088 29.762 -0.438 0.000 1.449 146 H HN 0.785 nan 8.280 nan 0.000 0.484 147 I N 1.132 121.529 120.570 -0.289 0.000 3.002 147 I HA 0.498 4.668 4.170 -0.001 0.000 0.310 147 I C -1.017 174.971 176.117 -0.216 0.000 1.087 147 I CA -0.860 60.375 61.300 -0.109 0.000 1.017 147 I CB 2.611 40.505 38.000 -0.177 0.000 1.226 147 I HN 0.343 nan 8.210 nan 0.000 0.443 148 T N 1.891 116.476 114.554 0.050 0.000 2.842 148 T HA 0.217 4.566 4.350 -0.001 0.000 0.308 148 T C 1.010 175.804 174.700 0.156 0.000 1.041 148 T CA -0.224 61.935 62.100 0.099 0.000 0.964 148 T CB 1.336 70.355 68.868 0.252 0.000 0.972 148 T HN 0.826 nan 8.240 nan 0.000 0.460 149 S N 3.182 118.910 115.700 0.045 0.000 2.383 149 S HA -0.061 4.409 4.470 -0.001 0.000 0.227 149 S C 0.763 175.588 174.600 0.376 0.000 1.026 149 S CA 0.519 58.850 58.200 0.218 0.000 0.981 149 S CB -0.251 63.065 63.200 0.193 0.000 0.818 149 S HN 0.624 nan 8.310 nan 0.000 0.472 150 N N 1.414 120.269 118.700 0.258 0.000 2.461 150 N HA 0.293 5.032 4.740 -0.001 0.000 0.284 150 N C -1.991 173.675 175.510 0.261 0.000 1.049 150 N CA -0.504 52.703 53.050 0.261 0.000 0.889 150 N CB 0.990 39.609 38.487 0.221 0.000 1.365 150 N HN 0.115 nan 8.380 nan 0.000 0.499 151 N N 2.762 121.634 118.700 0.288 0.000 2.602 151 N HA 0.074 4.813 4.740 -0.001 0.000 0.238 151 N C 0.349 176.053 175.510 0.324 0.000 1.084 151 N CA 0.027 53.264 53.050 0.312 0.000 0.952 151 N CB 1.004 39.650 38.487 0.264 0.000 1.244 151 N HN 0.610 nan 8.380 nan 0.000 0.512 152 T N 0.919 115.694 114.554 0.369 0.000 2.759 152 T HA -0.081 4.269 4.350 -0.001 0.000 0.269 152 T C 1.961 176.799 174.700 0.229 0.000 1.042 152 T CA 0.950 63.243 62.100 0.322 0.000 1.140 152 T CB 0.170 69.264 68.868 0.376 0.000 0.864 152 T HN 0.440 nan 8.240 nan 0.000 0.455 153 I N -0.911 119.746 120.570 0.144 0.000 2.500 153 I HA -0.038 4.131 4.170 -0.001 0.000 0.252 153 I C 1.719 177.641 176.117 -0.325 0.000 1.142 153 I CA 1.205 62.398 61.300 -0.179 0.000 1.451 153 I CB -0.098 37.604 38.000 -0.497 0.000 1.093 153 I HN 0.223 nan 8.210 nan 0.000 0.430 154 Y N 0.296 120.618 120.300 0.035 0.000 2.497 154 Y HA 0.273 4.823 4.550 -0.001 0.000 0.265 154 Y C 1.746 177.750 175.900 0.173 0.000 1.111 154 Y CA 0.396 58.523 58.100 0.045 0.000 1.288 154 Y CB 0.435 38.966 38.460 0.118 0.000 1.082 154 Y HN 0.196 nan 8.280 nan 0.000 0.536 155 G N 1.645 110.612 108.800 0.278 0.000 2.198 155 G HA2 -0.260 3.699 3.960 -0.001 0.000 0.257 155 G HA3 -0.260 3.699 3.960 -0.001 0.000 0.257 155 G C 0.063 175.139 174.900 0.292 0.000 1.042 155 G CA 0.453 45.716 45.100 0.272 0.000 0.791 155 G HN 0.420 nan 8.290 nan 0.000 0.502 156 T N -3.336 111.388 114.554 0.282 0.000 2.924 156 T HA 0.794 5.143 4.350 -0.001 0.000 0.291 156 T C -0.659 174.169 174.700 0.213 0.000 1.045 156 T CA -0.251 61.981 62.100 0.221 0.000 1.015 156 T CB 2.884 71.874 68.868 0.203 0.000 1.103 156 T HN 0.756 nan 8.240 nan 0.000 0.496 157 Q N 0.545 120.445 119.800 0.167 0.000 2.320 157 Q HA 0.360 4.699 4.340 -0.001 0.000 0.272 157 Q C -1.791 174.303 176.000 0.157 0.000 1.023 157 Q CA -0.827 55.104 55.803 0.213 0.000 0.855 157 Q CB 1.869 30.721 28.738 0.191 0.000 1.367 157 Q HN 0.761 nan 8.270 nan 0.000 0.406 158 Y N 2.451 122.805 120.300 0.090 0.000 2.620 158 Y HA -0.079 4.470 4.550 -0.001 0.000 0.330 158 Y C 1.348 177.156 175.900 -0.153 0.000 1.186 158 Y CA 0.580 58.672 58.100 -0.013 0.000 1.467 158 Y CB 0.741 39.165 38.460 -0.059 0.000 1.262 158 Y HN 0.606 nan 8.280 nan 0.000 0.550 159 Q N 2.149 121.921 119.800 -0.047 0.000 2.269 159 Q HA 0.010 4.350 4.340 -0.001 0.000 0.201 159 Q C -0.183 175.726 176.000 -0.151 0.000 0.946 159 Q CA 0.768 56.520 55.803 -0.086 0.000 0.877 159 Q CB -0.109 28.575 28.738 -0.089 0.000 0.963 159 Q HN 0.872 nan 8.270 nan 0.000 0.472 160 N N -1.681 116.896 118.700 -0.204 0.000 3.179 160 N HA 0.435 5.175 4.740 -0.001 0.000 0.250 160 N C -1.437 173.964 175.510 -0.183 0.000 1.507 160 N CA -0.678 52.238 53.050 -0.224 0.000 0.883 160 N CB 0.277 38.776 38.487 0.019 0.000 1.435 160 N HN -0.148 nan 8.380 nan 0.000 0.532 161 F N -0.717 119.443 119.950 0.350 0.000 2.546 161 F HA 0.667 5.193 4.527 -0.001 0.000 0.320 161 F C -2.105 173.638 175.800 -0.094 0.000 1.076 161 F CA -1.772 56.320 58.000 0.153 0.000 0.928 161 F CB 2.500 41.527 39.000 0.045 0.000 1.189 161 F HN 0.282 nan 8.300 nan 0.000 0.465 162 P HA 0.071 nan 4.420 nan 0.000 0.274 162 P C -1.047 176.137 177.300 -0.194 0.000 1.231 162 P CA -0.291 62.496 63.100 -0.522 0.000 0.790 162 P CB 0.951 32.152 31.700 -0.832 0.000 0.951 163 E N 2.261 122.404 120.200 -0.096 0.000 2.052 163 E HA 0.265 4.614 4.350 -0.001 0.000 0.283 163 E C -0.251 176.330 176.600 -0.033 0.000 1.071 163 E CA -0.366 55.999 56.400 -0.059 0.000 0.851 163 E CB 0.466 30.159 29.700 -0.012 0.000 1.066 163 E HN 0.313 nan 8.360 nan 0.000 0.396 164 I N 3.311 123.862 120.570 -0.031 0.000 2.362 164 I HA 0.178 4.347 4.170 -0.001 0.000 0.289 164 I C 0.757 176.908 176.117 0.055 0.000 0.994 164 I CA -0.528 60.808 61.300 0.060 0.000 1.158 164 I CB 1.166 39.189 38.000 0.039 0.000 1.315 164 I HN 0.303 nan 8.210 nan 0.000 0.451 165 N N 3.819 122.593 118.700 0.124 0.000 2.210 165 N HA -0.026 4.713 4.740 -0.001 0.000 0.203 165 N C 1.301 176.867 175.510 0.094 0.000 1.175 165 N CA 0.121 53.215 53.050 0.073 0.000 0.894 165 N CB 0.327 38.848 38.487 0.056 0.000 1.041 165 N HN 0.635 nan 8.380 nan 0.000 0.506 166 H N -0.172 118.894 119.070 -0.007 0.000 2.563 166 H HA 0.562 5.117 4.556 -0.001 0.000 0.264 166 H C 0.049 175.374 175.328 -0.005 0.000 0.957 166 H CA 0.099 56.144 56.048 -0.006 0.000 1.173 166 H CB 0.497 30.256 29.762 -0.005 0.000 1.420 166 H HN 0.043 nan 8.280 nan 0.000 0.551 167 A N 1.217 123.709 122.820 -0.547 0.000 2.597 167 A HA 0.470 4.789 4.320 -0.001 0.000 0.292 167 A C -2.998 174.441 177.584 -0.242 0.000 1.057 167 A CA -1.347 50.421 52.037 -0.449 0.000 0.674 167 A CB 1.215 19.805 19.000 -0.684 0.000 1.278 167 A HN 0.067 nan 8.150 nan 0.000 0.416 168 P HA 0.355 nan 4.420 nan 0.000 0.271 168 P C -0.659 176.628 177.300 -0.021 0.000 1.216 168 P CA -0.084 62.986 63.100 -0.049 0.000 0.771 168 P CB 0.691 32.382 31.700 -0.015 0.000 0.864 169 L N 4.891 126.088 121.223 -0.044 0.000 2.290 169 L HA 0.314 4.654 4.340 -0.001 0.000 0.284 169 L C -0.393 176.516 176.870 0.064 0.000 1.078 169 L CA -0.047 54.769 54.840 -0.040 0.000 0.815 169 L CB -0.175 41.753 42.059 -0.218 0.000 1.162 169 L HN 0.194 nan 8.230 nan 0.000 0.435 170 I N 4.998 125.591 120.570 0.037 0.000 2.474 170 I HA 0.685 4.854 4.170 -0.001 0.000 0.294 170 I C -0.163 175.835 176.117 -0.198 0.000 1.005 170 I CA -0.683 60.607 61.300 -0.017 0.000 1.113 170 I CB 1.302 39.269 38.000 -0.055 0.000 1.289 170 I HN 0.733 nan 8.210 nan 0.000 0.436 171 A N 3.857 126.502 122.820 -0.291 0.000 2.398 171 A HA 0.467 4.786 4.320 -0.001 0.000 0.301 171 A C -0.871 176.254 177.584 -0.765 0.000 1.041 171 A CA -0.583 51.132 52.037 -0.537 0.000 0.711 171 A CB 1.356 20.002 19.000 -0.589 0.000 1.240 171 A HN 0.669 nan 8.150 nan 0.000 0.420 172 D N 3.107 123.012 120.400 -0.826 0.000 2.374 172 D HA 0.287 4.927 4.640 -0.001 0.000 0.240 172 D C 0.370 176.378 176.300 -0.486 0.000 1.229 172 D CA 0.174 53.627 54.000 -0.913 0.000 0.895 172 D CB 0.248 40.882 40.800 -0.277 0.000 1.046 172 D HN 0.450 nan 8.370 nan 0.000 0.498 173 M N 2.226 121.531 119.600 -0.492 0.000 2.560 173 M HA 0.053 4.532 4.480 -0.001 0.000 0.297 173 M C 1.629 177.806 176.300 -0.205 0.000 1.201 173 M CA -0.353 54.772 55.300 -0.291 0.000 0.973 173 M CB 0.428 32.832 32.600 -0.326 0.000 1.401 173 M HN 0.154 nan 8.290 nan 0.000 0.497 174 S N 1.246 116.811 115.700 -0.225 0.000 2.372 174 S HA -0.157 4.312 4.470 -0.001 0.000 0.227 174 S C 1.857 176.366 174.600 -0.153 0.000 1.044 174 S CA 2.259 60.342 58.200 -0.195 0.000 1.050 174 S CB -0.180 62.870 63.200 -0.250 0.000 0.901 174 S HN 0.692 nan 8.310 nan 0.000 0.447 175 S N 0.625 116.283 115.700 -0.071 0.000 2.557 175 S HA 0.127 4.596 4.470 -0.001 0.000 0.223 175 S C 0.449 175.129 174.600 0.135 0.000 0.969 175 S CA 0.310 58.533 58.200 0.039 0.000 0.927 175 S CB 0.114 63.425 63.200 0.185 0.000 0.806 175 S HN 0.629 nan 8.310 nan 0.000 0.489 176 D N -0.054 120.388 120.400 0.069 0.000 2.530 176 D HA 0.196 4.836 4.640 -0.001 0.000 0.253 176 D C -0.005 176.321 176.300 0.044 0.000 1.338 176 D CA -0.632 53.432 54.000 0.107 0.000 0.806 176 D CB -0.768 40.125 40.800 0.155 0.000 1.160 176 D HN 0.356 nan 8.370 nan 0.000 0.514 177 I N 1.577 122.130 120.570 -0.028 0.000 2.683 177 I HA 0.130 4.300 4.170 -0.001 0.000 0.286 177 I C 0.767 176.871 176.117 -0.020 0.000 1.175 177 I CA -0.129 61.135 61.300 -0.059 0.000 1.429 177 I CB 0.350 38.286 38.000 -0.107 0.000 1.371 177 I HN 0.138 nan 8.210 nan 0.000 0.569 178 L N 5.523 126.737 121.223 -0.016 0.000 3.717 178 L HA -0.239 4.101 4.340 -0.001 0.000 0.414 178 L C 1.205 178.096 176.870 0.035 0.000 1.228 178 L CA 1.636 56.477 54.840 0.001 0.000 0.918 178 L CB -2.166 39.889 42.059 -0.007 0.000 1.865 178 L HN 0.918 nan 8.230 nan 0.000 0.922 179 S N -1.269 114.466 115.700 0.058 0.000 2.556 179 S HA 0.407 4.876 4.470 -0.001 0.000 0.216 179 S C 0.641 175.284 174.600 0.071 0.000 0.970 179 S CA 0.193 58.443 58.200 0.084 0.000 0.912 179 S CB 0.181 63.454 63.200 0.122 0.000 0.790 179 S HN 0.800 nan 8.310 nan 0.000 0.504 180 R N -1.327 119.208 120.500 0.058 0.000 2.765 180 R HA 0.477 4.816 4.340 -0.001 0.000 0.277 180 R C -3.708 172.622 176.300 0.050 0.000 1.028 180 R CA -1.687 54.447 56.100 0.056 0.000 0.860 180 R CB -0.767 29.581 30.300 0.080 0.000 1.270 180 R HN -0.085 nan 8.270 nan 0.000 0.484 181 P HA 0.145 nan 4.420 nan 0.000 0.268 181 P C -1.202 176.145 177.300 0.079 0.000 1.208 181 P CA -0.386 62.739 63.100 0.043 0.000 0.777 181 P CB 0.439 32.160 31.700 0.036 0.000 0.875 182 L N 1.702 122.962 121.223 0.062 0.000 2.455 182 L HA 0.424 4.764 4.340 -0.001 0.000 0.264 182 L C -0.413 176.501 176.870 0.074 0.000 0.968 182 L CA -0.750 54.148 54.840 0.096 0.000 0.827 182 L CB 2.033 44.097 42.059 0.008 0.000 1.317 182 L HN 0.141 nan 8.230 nan 0.000 0.407 183 K N 3.652 124.136 120.400 0.139 0.000 2.150 183 K HA 0.277 4.596 4.320 -0.001 0.000 0.261 183 K C 0.461 177.125 176.600 0.108 0.000 1.127 183 K CA -0.195 56.149 56.287 0.095 0.000 0.989 183 K CB 0.556 33.116 32.500 0.101 0.000 1.475 183 K HN 0.658 nan 8.250 nan 0.000 0.391 184 V N 2.752 122.657 119.914 -0.016 0.000 2.490 184 V HA -0.269 3.851 4.120 -0.001 0.000 0.250 184 V C 1.871 177.922 176.094 -0.071 0.000 1.061 184 V CA 1.978 64.220 62.300 -0.097 0.000 1.064 184 V CB -0.774 30.828 31.823 -0.368 0.000 0.670 184 V HN 0.833 nan 8.190 nan 0.000 0.461 185 N N 0.401 119.058 118.700 -0.072 0.000 2.571 185 N HA -0.178 4.561 4.740 -0.001 0.000 0.189 185 N C 1.495 177.028 175.510 0.039 0.000 1.154 185 N CA 0.917 53.996 53.050 0.047 0.000 0.907 185 N CB -0.513 38.012 38.487 0.063 0.000 0.977 185 N HN 0.576 nan 8.380 nan 0.000 0.449 186 Q N -1.070 118.690 119.800 -0.066 0.000 2.369 186 Q HA 0.076 4.415 4.340 -0.001 0.000 0.206 186 Q C -0.490 175.194 176.000 -0.527 0.000 0.963 186 Q CA 0.636 56.231 55.803 -0.346 0.000 0.894 186 Q CB -0.006 28.379 28.738 -0.587 0.000 0.965 186 Q HN 0.400 nan 8.270 nan 0.000 0.475 187 F N -1.895 118.033 119.950 -0.037 0.000 2.522 187 F HA 0.402 4.928 4.527 -0.001 0.000 0.324 187 F C 1.181 177.028 175.800 0.079 0.000 1.077 187 F CA -0.875 57.098 58.000 -0.046 0.000 0.944 187 F CB 1.417 40.332 39.000 -0.141 0.000 1.175 187 F HN -0.199 nan 8.300 nan 0.000 0.468 188 G N 1.438 110.344 108.800 0.175 0.000 2.453 188 G HA2 0.111 4.070 3.960 -0.001 0.000 0.215 188 G HA3 0.111 4.070 3.960 -0.001 0.000 0.215 188 G C 0.132 175.081 174.900 0.082 0.000 1.147 188 G CA 0.388 45.537 45.100 0.082 0.000 0.802 188 G HN 0.434 nan 8.290 nan 0.000 0.535 189 M N 0.149 119.803 119.600 0.090 0.000 2.414 189 M HA 0.529 5.008 4.480 -0.001 0.000 0.287 189 M C -2.277 174.006 176.300 -0.028 0.000 1.181 189 M CA -0.573 54.736 55.300 0.014 0.000 0.933 189 M CB 2.351 34.896 32.600 -0.092 0.000 1.732 189 M HN -0.078 nan 8.290 nan 0.000 0.486 190 I N 4.809 125.323 120.570 -0.093 0.000 2.545 190 I HA 0.507 4.676 4.170 -0.001 0.000 0.292 190 I C -1.468 174.610 176.117 -0.065 0.000 1.040 190 I CA -0.704 60.446 61.300 -0.250 0.000 1.068 190 I CB 2.287 40.028 38.000 -0.431 0.000 1.251 190 I HN 0.691 nan 8.210 nan 0.000 0.424 191 Y N 4.097 124.298 120.300 -0.165 0.000 2.545 191 Y HA 0.951 5.500 4.550 -0.001 0.000 0.348 191 Y C -0.905 174.930 175.900 -0.109 0.000 1.002 191 Y CA -1.347 56.694 58.100 -0.100 0.000 1.039 191 Y CB 1.859 40.294 38.460 -0.043 0.000 1.271 191 Y HN 0.567 nan 8.280 nan 0.000 0.467 192 A N 1.430 124.272 122.820 0.036 0.000 2.500 192 A HA 0.622 4.941 4.320 -0.001 0.000 0.291 192 A C -0.272 177.290 177.584 -0.037 0.000 1.048 192 A CA -0.345 51.648 52.037 -0.072 0.000 0.791 192 A CB 0.500 19.429 19.000 -0.119 0.000 1.309 192 A HN 1.573 nan 8.150 nan 0.000 0.397 193 G N 0.790 109.542 108.800 -0.080 0.000 2.353 193 G HA2 0.515 4.475 3.960 -0.001 0.000 0.239 193 G HA3 0.515 4.475 3.960 -0.001 0.000 0.239 193 G C 1.062 175.893 174.900 -0.115 0.000 1.295 193 G CA 0.342 45.381 45.100 -0.102 0.000 0.884 193 G HN 1.844 nan 8.290 nan 0.000 0.537 194 A N 1.884 124.643 122.820 -0.101 0.000 2.066 194 A HA -0.047 4.272 4.320 -0.001 0.000 0.218 194 A C 2.211 179.708 177.584 -0.146 0.000 1.157 194 A CA 1.486 53.454 52.037 -0.116 0.000 0.670 194 A CB -0.113 18.819 19.000 -0.114 0.000 0.804 194 A HN 0.733 nan 8.150 nan 0.000 0.453 195 Q N -0.067 119.645 119.800 -0.147 0.000 2.482 195 Q HA -0.057 4.283 4.340 -0.001 0.000 0.209 195 Q C 0.682 176.548 176.000 -0.224 0.000 0.961 195 Q CA 0.770 56.486 55.803 -0.146 0.000 0.945 195 Q CB -0.084 28.594 28.738 -0.101 0.000 1.012 195 Q HN 0.616 nan 8.270 nan 0.000 0.515 196 K N 0.372 120.568 120.400 -0.339 0.000 2.172 196 K HA 0.109 4.428 4.320 -0.001 0.000 0.203 196 K C 0.896 177.062 176.600 -0.722 0.000 1.040 196 K CA 0.598 56.453 56.287 -0.720 0.000 0.974 196 K CB 0.070 32.052 32.500 -0.863 0.000 0.857 196 K HN 0.110 nan 8.250 nan 0.000 0.464 197 N N -0.244 118.220 118.700 -0.394 0.000 2.159 197 N HA 0.250 4.989 4.740 -0.001 0.000 0.217 197 N C 0.618 176.076 175.510 -0.085 0.000 1.223 197 N CA 0.094 53.031 53.050 -0.189 0.000 0.896 197 N CB 0.837 39.261 38.487 -0.104 0.000 1.064 197 N HN 0.011 nan 8.380 nan 0.000 0.518 198 L N -1.873 119.281 121.223 -0.116 0.000 3.086 198 L HA 0.537 4.877 4.340 -0.001 0.000 0.274 198 L C 1.066 177.870 176.870 -0.110 0.000 1.184 198 L CA 0.173 54.963 54.840 -0.082 0.000 1.002 198 L CB 0.822 42.832 42.059 -0.082 0.000 1.383 198 L HN 0.153 nan 8.230 nan 0.000 0.582 199 G N 0.623 109.346 108.800 -0.129 0.000 1.954 199 G HA2 -0.111 3.848 3.960 -0.001 0.000 0.169 199 G HA3 -0.111 3.848 3.960 -0.001 0.000 0.169 199 G C -2.736 172.091 174.900 -0.122 0.000 1.013 199 G CA -0.466 44.552 45.100 -0.137 0.000 1.258 199 G HN -0.080 nan 8.290 nan 0.000 0.442 200 P HA 0.396 nan 4.420 nan 0.000 0.275 200 P C 0.313 177.570 177.300 -0.071 0.000 1.227 200 P CA 0.786 63.836 63.100 -0.083 0.000 0.781 200 P CB 1.388 33.027 31.700 -0.103 0.000 0.906 201 S N 0.952 116.627 115.700 -0.042 0.000 2.593 201 S HA 0.498 4.968 4.470 -0.001 0.000 0.269 201 S C 1.194 175.778 174.600 -0.028 0.000 1.334 201 S CA 0.393 58.569 58.200 -0.040 0.000 1.015 201 S CB 0.200 63.385 63.200 -0.025 0.000 0.912 201 S HN 0.916 nan 8.310 nan 0.000 0.541 202 G N -0.639 108.140 108.800 -0.034 0.000 2.201 202 G HA2 -0.127 3.833 3.960 -0.001 0.000 0.212 202 G HA3 -0.127 3.833 3.960 -0.001 0.000 0.212 202 G C -0.156 174.725 174.900 -0.031 0.000 0.994 202 G CA -0.055 45.030 45.100 -0.024 0.000 0.644 202 G HN 1.553 nan 8.290 nan 0.000 0.508 203 V N 0.759 120.645 119.914 -0.046 0.000 2.925 203 V HA 0.862 4.981 4.120 -0.001 0.000 0.311 203 V C -0.689 175.386 176.094 -0.032 0.000 1.104 203 V CA 0.283 62.561 62.300 -0.037 0.000 0.954 203 V CB 2.398 34.176 31.823 -0.075 0.000 1.022 203 V HN 0.386 nan 8.190 nan 0.000 0.427 204 T N 4.907 119.467 114.554 0.009 0.000 2.812 204 T HA 0.522 4.871 4.350 -0.001 0.000 0.282 204 T C -0.696 174.066 174.700 0.104 0.000 0.990 204 T CA -0.297 61.816 62.100 0.023 0.000 0.960 204 T CB 1.478 70.343 68.868 -0.005 0.000 0.948 204 T HN 0.521 nan 8.240 nan 0.000 0.438 205 V N 4.285 124.265 119.914 0.110 0.000 2.432 205 V HA 0.408 4.527 4.120 -0.001 0.000 0.275 205 V C -0.109 176.047 176.094 0.104 0.000 1.043 205 V CA -0.490 61.911 62.300 0.169 0.000 0.925 205 V CB 1.263 33.170 31.823 0.140 0.000 0.985 205 V HN 0.699 nan 8.190 nan 0.000 0.466 206 V N 6.889 126.852 119.914 0.081 0.000 2.407 206 V HA 0.490 4.609 4.120 -0.001 0.000 0.291 206 V C -0.259 175.833 176.094 -0.003 0.000 1.018 206 V CA -0.409 61.926 62.300 0.057 0.000 0.842 206 V CB 1.666 33.539 31.823 0.085 0.000 0.996 206 V HN 0.677 nan 8.190 nan 0.000 0.426 207 I N 6.082 126.644 120.570 -0.014 0.000 2.312 207 I HA 0.543 4.712 4.170 -0.001 0.000 0.290 207 I C -0.246 175.902 176.117 0.053 0.000 1.008 207 I CA -0.720 60.579 61.300 -0.003 0.000 1.226 207 I CB 1.659 39.629 38.000 -0.050 0.000 1.371 207 I HN 0.533 nan 8.210 nan 0.000 0.468 208 V N 2.805 122.760 119.914 0.067 0.000 2.656 208 V HA 0.493 4.613 4.120 -0.001 0.000 0.307 208 V C -0.272 175.769 176.094 -0.088 0.000 1.051 208 V CA -1.110 61.178 62.300 -0.020 0.000 0.893 208 V CB 1.668 33.403 31.823 -0.147 0.000 0.999 208 V HN 0.700 nan 8.190 nan 0.000 0.426 209 K N 3.323 123.532 120.400 -0.318 0.000 2.378 209 K HA 0.255 4.574 4.320 -0.001 0.000 0.288 209 K C 0.982 177.365 176.600 -0.363 0.000 1.057 209 K CA -0.070 55.768 56.287 -0.749 0.000 0.971 209 K CB 0.686 32.760 32.500 -0.710 0.000 0.975 209 K HN 0.820 nan 8.250 nan 0.000 0.475 210 K N 2.031 122.255 120.400 -0.292 0.000 2.063 210 K HA -0.187 4.132 4.320 -0.001 0.000 0.208 210 K C 1.159 177.683 176.600 -0.126 0.000 1.048 210 K CA 1.987 58.182 56.287 -0.153 0.000 0.928 210 K CB -0.001 32.435 32.500 -0.106 0.000 0.713 210 K HN 0.724 nan 8.250 nan 0.000 0.442 211 D N 0.731 121.047 120.400 -0.139 0.000 2.363 211 D HA -0.128 4.511 4.640 -0.001 0.000 0.220 211 D C 1.645 177.892 176.300 -0.088 0.000 0.994 211 D CA 0.425 54.368 54.000 -0.095 0.000 0.890 211 D CB -0.079 40.670 40.800 -0.086 0.000 0.906 211 D HN 0.082 nan 8.370 nan 0.000 0.530 212 L N -0.707 120.447 121.223 -0.115 0.000 2.270 212 L HA 0.219 4.558 4.340 -0.001 0.000 0.210 212 L C 1.446 178.277 176.870 -0.067 0.000 1.104 212 L CA 1.207 55.993 54.840 -0.091 0.000 0.804 212 L CB 0.102 42.090 42.059 -0.117 0.000 0.937 212 L HN 0.090 nan 8.230 nan 0.000 0.450 213 L N -0.725 120.455 121.223 -0.071 0.000 3.386 213 L HA 0.228 4.567 4.340 -0.001 0.000 0.307 213 L C 0.579 177.459 176.870 0.016 0.000 1.235 213 L CA 0.026 54.848 54.840 -0.030 0.000 1.056 213 L CB -0.042 41.949 42.059 -0.114 0.000 1.453 213 L HN 0.267 nan 8.230 nan 0.000 0.615 214 N N -0.382 118.314 118.700 -0.007 0.000 2.314 214 N HA 0.058 4.798 4.740 -0.001 0.000 0.200 214 N C 0.415 175.925 175.510 0.001 0.000 1.135 214 N CA 0.336 53.388 53.050 0.002 0.000 0.835 214 N CB -0.228 38.249 38.487 -0.015 0.000 0.989 214 N HN 0.185 nan 8.380 nan 0.000 0.478 215 T N -1.023 113.534 114.554 0.005 0.000 2.824 215 T HA 0.627 4.976 4.350 -0.001 0.000 0.280 215 T C 0.301 175.003 174.700 0.003 0.000 0.995 215 T CA -0.615 61.486 62.100 0.001 0.000 1.009 215 T CB 0.536 69.404 68.868 -0.000 0.000 0.955 215 T HN 0.501 nan 8.240 nan 0.000 0.452 216 K N 1.582 121.978 120.400 -0.008 0.000 2.524 216 K HA 0.510 4.830 4.320 -0.001 0.000 0.279 216 K C -0.002 176.595 176.600 -0.004 0.000 0.993 216 K CA -0.075 56.203 56.287 -0.015 0.000 1.030 216 K CB -0.208 32.280 32.500 -0.020 0.000 0.891 216 K HN 0.742 nan 8.250 nan 0.000 0.488 217 V N 2.218 122.130 119.914 -0.004 0.000 2.334 217 V HA 0.472 4.592 4.120 -0.001 0.000 0.281 217 V C 0.798 176.889 176.094 -0.005 0.000 1.016 217 V CA -0.576 61.727 62.300 0.004 0.000 0.832 217 V CB 0.445 32.278 31.823 0.016 0.000 0.999 217 V HN 1.082 nan 8.190 nan 0.000 0.439 218 E N 3.035 123.234 120.200 -0.001 0.000 2.820 218 E HA 0.120 4.469 4.350 -0.001 0.000 0.251 218 E C 0.760 177.358 176.600 -0.002 0.000 0.944 218 E CA 0.810 57.209 56.400 -0.002 0.000 0.955 218 E CB -0.107 29.594 29.700 0.002 0.000 0.904 218 E HN 0.958 nan 8.360 nan 0.000 0.513 219 Q N -0.489 119.307 119.800 -0.007 0.000 2.406 219 Q HA -0.146 4.193 4.340 -0.001 0.000 0.164 219 Q C -0.158 175.835 176.000 -0.012 0.000 0.570 219 Q CA 1.126 56.926 55.803 -0.006 0.000 1.324 219 Q CB -1.904 26.835 28.738 0.001 0.000 1.119 219 Q HN 0.803 nan 8.270 nan 0.000 1.026 220 V N 2.414 122.317 119.914 -0.019 0.000 2.465 220 V HA 0.434 4.553 4.120 -0.001 0.000 0.279 220 V C -1.923 174.143 176.094 -0.046 0.000 1.045 220 V CA -1.169 61.113 62.300 -0.030 0.000 0.938 220 V CB 1.197 33.001 31.823 -0.033 0.000 0.986 220 V HN 0.080 nan 8.190 nan 0.000 0.467 221 P HA 0.053 nan 4.420 nan 0.000 0.266 221 P C 1.140 178.385 177.300 -0.091 0.000 1.193 221 P CA 0.276 63.345 63.100 -0.051 0.000 0.770 221 P CB 0.391 32.069 31.700 -0.036 0.000 0.836 222 T N 1.430 115.919 114.554 -0.110 0.000 2.624 222 T HA -0.189 4.160 4.350 -0.001 0.000 0.268 222 T C 1.712 176.232 174.700 -0.300 0.000 1.041 222 T CA 1.431 63.398 62.100 -0.221 0.000 1.159 222 T CB -0.448 68.292 68.868 -0.213 0.000 0.863 222 T HN 0.374 nan 8.240 nan 0.000 0.434 223 M N 0.446 119.945 119.600 -0.168 0.000 2.460 223 M HA 0.123 4.602 4.480 -0.001 0.000 0.263 223 M C 1.643 177.958 176.300 0.026 0.000 1.071 223 M CA 1.073 56.342 55.300 -0.052 0.000 1.096 223 M CB -0.915 31.720 32.600 0.059 0.000 1.408 223 M HN 0.272 nan 8.290 nan 0.000 0.463 224 L N -0.961 120.216 121.223 -0.077 0.000 2.640 224 L HA 0.112 4.451 4.340 -0.001 0.000 0.230 224 L C 0.440 177.189 176.870 -0.202 0.000 1.123 224 L CA -0.119 54.646 54.840 -0.124 0.000 0.900 224 L CB 0.092 42.091 42.059 -0.100 0.000 1.146 224 L HN 0.195 nan 8.230 nan 0.000 0.484 225 Q N -0.732 118.959 119.800 -0.182 0.000 2.279 225 Q HA 0.107 4.446 4.340 -0.001 0.000 0.256 225 Q C 0.130 176.047 176.000 -0.138 0.000 0.937 225 Q CA -0.255 55.448 55.803 -0.167 0.000 0.933 225 Q CB 0.997 29.648 28.738 -0.145 0.000 1.189 225 Q HN 0.194 nan 8.270 nan 0.000 0.417 226 Y N 1.280 121.598 120.300 0.031 0.000 2.274 226 Y HA -0.291 4.258 4.550 -0.001 0.000 0.290 226 Y C 2.255 178.164 175.900 0.014 0.000 1.145 226 Y CA 1.195 59.334 58.100 0.065 0.000 1.203 226 Y CB -0.100 38.372 38.460 0.019 0.000 0.984 226 Y HN 0.814 nan 8.280 nan 0.000 0.533 227 A N -0.242 122.635 122.820 0.094 0.000 1.940 227 A HA -0.239 4.080 4.320 -0.001 0.000 0.219 227 A C 2.265 179.805 177.584 -0.073 0.000 1.176 227 A CA 2.325 54.369 52.037 0.013 0.000 0.631 227 A CB -1.238 17.755 19.000 -0.011 0.000 0.814 227 A HN 0.426 nan 8.150 nan 0.000 0.446 228 T N -0.665 113.759 114.554 -0.218 0.000 2.684 228 T HA -0.152 4.197 4.350 -0.001 0.000 0.267 228 T C 1.792 176.265 174.700 -0.379 0.000 1.036 228 T CA 1.648 63.485 62.100 -0.439 0.000 1.148 228 T CB -0.470 67.897 68.868 -0.834 0.000 0.863 228 T HN 0.668 nan 8.240 nan 0.000 0.436 229 H N 0.194 119.244 119.070 -0.034 0.000 2.436 229 H HA 0.186 4.741 4.556 -0.001 0.000 0.294 229 H C 2.384 177.746 175.328 0.057 0.000 1.048 229 H CA 0.730 56.802 56.048 0.039 0.000 1.353 229 H CB -0.288 29.503 29.762 0.048 0.000 1.414 229 H HN 0.341 nan 8.280 nan 0.000 0.536 230 I N 1.102 121.752 120.570 0.133 0.000 2.142 230 I HA -0.246 3.923 4.170 -0.001 0.000 0.240 230 I C 2.521 178.672 176.117 0.057 0.000 1.078 230 I CA 1.249 62.598 61.300 0.082 0.000 1.343 230 I CB -0.138 37.897 38.000 0.057 0.000 1.046 230 I HN 0.089 nan 8.210 nan 0.000 0.405 231 K N 0.270 120.690 120.400 0.032 0.000 2.097 231 K HA -0.096 4.223 4.320 -0.001 0.000 0.206 231 K C 1.848 178.482 176.600 0.058 0.000 1.049 231 K CA 1.483 57.788 56.287 0.030 0.000 0.933 231 K CB -0.087 32.416 32.500 0.006 0.000 0.717 231 K HN 0.225 nan 8.250 nan 0.000 0.442 232 S N 0.712 116.462 115.700 0.083 0.000 2.577 232 S HA -0.029 4.440 4.470 -0.001 0.000 0.219 232 S C -0.193 174.495 174.600 0.146 0.000 0.962 232 S CA -0.061 58.215 58.200 0.125 0.000 0.921 232 S CB 0.090 63.405 63.200 0.191 0.000 0.789 232 S HN 0.314 nan 8.310 nan 0.000 0.497 233 D N 1.730 122.215 120.400 0.141 0.000 2.708 233 D HA -0.191 4.449 4.640 -0.001 0.000 0.236 233 D C 0.015 176.471 176.300 0.260 0.000 1.146 233 D CA 0.821 54.926 54.000 0.175 0.000 0.662 233 D CB -1.998 38.915 40.800 0.189 0.000 1.059 233 D HN 0.262 nan 8.370 nan 0.000 0.428 234 S N -2.054 113.800 115.700 0.255 0.000 3.561 234 S HA -0.252 4.217 4.470 -0.001 0.000 0.318 234 S C 0.885 175.658 174.600 0.289 0.000 1.181 234 S CA 0.906 59.294 58.200 0.313 0.000 0.916 234 S CB -1.442 61.941 63.200 0.306 0.000 0.966 234 S HN 0.604 nan 8.310 nan 0.000 0.550 235 L N -0.578 120.785 121.223 0.234 0.000 3.202 235 L HA 0.321 4.660 4.340 -0.001 0.000 0.278 235 L C 1.352 178.335 176.870 0.188 0.000 1.268 235 L CA -0.292 54.658 54.840 0.182 0.000 1.034 235 L CB -0.070 42.062 42.059 0.123 0.000 1.407 235 L HN 0.368 nan 8.230 nan 0.000 0.581 236 Y N 2.090 122.459 120.300 0.116 0.000 2.145 236 Y HA -0.167 4.382 4.550 -0.001 0.000 0.286 236 Y C 1.495 177.429 175.900 0.057 0.000 1.145 236 Y CA 1.530 59.663 58.100 0.054 0.000 1.148 236 Y CB 0.286 38.727 38.460 -0.031 0.000 0.981 236 Y HN 0.509 nan 8.280 nan 0.000 0.507 237 N N -1.356 117.363 118.700 0.032 0.000 3.002 237 N HA 0.145 4.884 4.740 -0.001 0.000 0.331 237 N C -1.011 174.413 175.510 -0.145 0.000 1.384 237 N CA -0.246 52.744 53.050 -0.099 0.000 0.780 237 N CB 0.414 38.895 38.487 -0.010 0.000 1.492 237 N HN -0.072 nan 8.380 nan 0.000 0.608 238 T N 2.365 116.763 114.554 -0.260 0.000 2.799 238 T HA 0.287 4.637 4.350 -0.001 0.000 0.296 238 T C -2.095 172.419 174.700 -0.309 0.000 0.947 238 T CA -0.481 61.296 62.100 -0.539 0.000 1.141 238 T CB 0.539 69.149 68.868 -0.430 0.000 0.891 238 T HN 0.462 nan 8.240 nan 0.000 0.533 239 P HA 0.296 nan 4.420 nan 0.000 0.276 239 P C -2.721 174.512 177.300 -0.112 0.000 1.261 239 P CA -2.106 60.938 63.100 -0.092 0.000 0.800 239 P CB -0.114 31.607 31.700 0.035 0.000 1.066 240 P HA 0.045 nan 4.420 nan 0.000 0.247 240 P C 1.009 178.312 177.300 0.004 0.000 1.756 240 P CA 0.025 63.112 63.100 -0.021 0.000 1.117 240 P CB -0.513 31.185 31.700 -0.003 0.000 1.869 241 T N -0.735 113.781 114.554 -0.064 0.000 2.777 241 T HA -0.195 4.155 4.350 -0.001 0.000 0.266 241 T C 1.456 176.235 174.700 0.131 0.000 1.040 241 T CA 0.761 62.824 62.100 -0.063 0.000 1.141 241 T CB -1.046 67.582 68.868 -0.401 0.000 0.868 241 T HN 0.089 nan 8.240 nan 0.000 0.444 242 F N 2.263 122.192 119.950 -0.035 0.000 2.186 242 F HA 0.041 4.567 4.527 -0.002 0.000 0.299 242 F C 2.576 178.417 175.800 0.068 0.000 1.090 242 F CA 0.998 59.004 58.000 0.011 0.000 1.307 242 F CB -0.471 38.504 39.000 -0.041 0.000 1.019 242 F HN 0.120 nan 8.300 nan 0.000 0.489 243 S N 0.649 116.378 115.700 0.049 0.000 2.368 243 S HA -0.155 4.314 4.470 -0.001 0.000 0.225 243 S C 2.130 176.626 174.600 -0.173 0.000 1.030 243 S CA 1.575 59.728 58.200 -0.079 0.000 0.999 243 S CB -0.461 62.718 63.200 -0.036 0.000 0.844 243 S HN 0.381 nan 8.310 nan 0.000 0.459 244 I N 0.242 120.742 120.570 -0.116 0.000 2.315 244 I HA -0.179 3.990 4.170 -0.001 0.000 0.248 244 I C 2.249 178.254 176.117 -0.187 0.000 1.117 244 I CA 1.195 62.357 61.300 -0.230 0.000 1.404 244 I CB -0.379 37.560 38.000 -0.103 0.000 1.071 244 I HN 0.300 nan 8.210 nan 0.000 0.419 245 Y N 1.346 121.519 120.300 -0.212 0.000 2.128 245 Y HA -0.318 4.232 4.550 -0.001 0.000 0.284 245 Y C 2.575 178.260 175.900 -0.359 0.000 1.154 245 Y CA 1.790 59.719 58.100 -0.285 0.000 1.149 245 Y CB -0.126 38.124 38.460 -0.350 0.000 0.976 245 Y HN -0.000 nan 8.280 nan 0.000 0.505 246 M N -0.385 118.869 119.600 -0.577 0.000 2.117 246 M HA -0.149 4.330 4.480 -0.001 0.000 0.262 246 M C 2.276 178.331 176.300 -0.409 0.000 1.065 246 M CA 1.295 56.246 55.300 -0.582 0.000 1.114 246 M CB -1.467 30.849 32.600 -0.473 0.000 1.361 246 M HN 0.534 nan 8.290 nan 0.000 0.408 247 L N 0.600 121.621 121.223 -0.336 0.000 2.013 247 L HA -0.206 4.133 4.340 -0.001 0.000 0.212 247 L C 2.652 179.375 176.870 -0.246 0.000 1.073 247 L CA 1.963 56.639 54.840 -0.273 0.000 0.753 247 L CB -0.758 41.103 42.059 -0.330 0.000 0.890 247 L HN 0.198 nan 8.230 nan 0.000 0.432 248 R N 0.092 120.421 120.500 -0.286 0.000 2.094 248 R HA -0.211 4.128 4.340 -0.001 0.000 0.239 248 R C 2.052 178.227 176.300 -0.208 0.000 1.137 248 R CA 2.130 58.100 56.100 -0.216 0.000 0.943 248 R CB -0.991 29.184 30.300 -0.207 0.000 0.850 248 R HN 0.513 nan 8.270 nan 0.000 0.433 249 N N 0.114 118.611 118.700 -0.339 0.000 2.104 249 N HA -0.128 4.611 4.740 -0.001 0.000 0.190 249 N C 1.841 177.287 175.510 -0.107 0.000 1.024 249 N CA 1.374 54.268 53.050 -0.259 0.000 0.853 249 N CB -0.433 37.809 38.487 -0.408 0.000 1.008 249 N HN 0.039 nan 8.380 nan 0.000 0.424 250 V N 1.244 121.089 119.914 -0.114 0.000 2.358 250 V HA -0.151 3.969 4.120 -0.001 0.000 0.246 250 V C 2.264 178.435 176.094 0.128 0.000 1.047 250 V CA 1.166 63.473 62.300 0.011 0.000 1.035 250 V CB -0.532 31.258 31.823 -0.054 0.000 0.658 250 V HN 0.246 nan 8.190 nan 0.000 0.452 251 L N -0.384 120.855 121.223 0.027 0.000 2.083 251 L HA -0.188 4.151 4.340 -0.001 0.000 0.209 251 L C 2.385 179.278 176.870 0.037 0.000 1.083 251 L CA 1.491 56.349 54.840 0.031 0.000 0.752 251 L CB -0.759 41.292 42.059 -0.013 0.000 0.899 251 L HN 0.326 nan 8.230 nan 0.000 0.433 252 D N -0.660 119.759 120.400 0.031 0.000 2.123 252 D HA -0.245 4.395 4.640 -0.001 0.000 0.196 252 D C 1.763 178.112 176.300 0.081 0.000 0.992 252 D CA 1.178 55.199 54.000 0.035 0.000 0.833 252 D CB -0.137 40.676 40.800 0.022 0.000 0.954 252 D HN 0.443 nan 8.370 nan 0.000 0.455 253 W N 1.571 122.837 121.300 -0.058 0.000 2.358 253 W HA -0.098 4.561 4.660 -0.001 0.000 0.303 253 W C 2.100 178.599 176.519 -0.032 0.000 1.208 253 W CA 1.050 58.369 57.345 -0.043 0.000 1.274 253 W CB -0.454 28.977 29.460 -0.048 0.000 1.138 253 W HN -0.126 nan 8.180 nan 0.000 0.515 254 I N 0.939 121.444 120.570 -0.108 0.000 2.163 254 I HA -0.352 3.817 4.170 -0.001 0.000 0.243 254 I C 2.577 178.518 176.117 -0.294 0.000 1.085 254 I CA 1.999 63.087 61.300 -0.354 0.000 1.347 254 I CB -0.800 37.144 38.000 -0.093 0.000 1.044 254 I HN -0.013 nan 8.210 nan 0.000 0.408 255 K N 1.008 121.315 120.400 -0.155 0.000 2.026 255 K HA -0.236 4.083 4.320 -0.001 0.000 0.208 255 K C 1.700 178.210 176.600 -0.150 0.000 1.048 255 K CA 2.009 58.224 56.287 -0.121 0.000 0.929 255 K CB -0.064 32.397 32.500 -0.064 0.000 0.713 255 K HN 0.193 nan 8.250 nan 0.000 0.439 256 D N 0.663 120.966 120.400 -0.161 0.000 2.149 256 D HA -0.150 4.490 4.640 -0.001 0.000 0.198 256 D C 1.573 177.751 176.300 -0.203 0.000 0.990 256 D CA 0.789 54.703 54.000 -0.144 0.000 0.839 256 D CB 0.047 40.790 40.800 -0.095 0.000 0.948 256 D HN 0.203 nan 8.370 nan 0.000 0.460 257 L N -0.793 120.217 121.223 -0.354 0.000 2.599 257 L HA 0.154 4.493 4.340 -0.001 0.000 0.230 257 L C 1.383 178.113 176.870 -0.233 0.000 1.141 257 L CA 0.923 55.553 54.840 -0.349 0.000 0.877 257 L CB -0.380 41.313 42.059 -0.611 0.000 1.009 257 L HN 0.197 nan 8.230 nan 0.000 0.447 258 G N -1.046 107.640 108.800 -0.190 0.000 2.159 258 G HA2 -0.009 3.950 3.960 -0.001 0.000 0.170 258 G HA3 -0.009 3.950 3.960 -0.001 0.000 0.170 258 G C 0.708 175.538 174.900 -0.116 0.000 1.007 258 G CA -0.010 45.014 45.100 -0.126 0.000 0.672 258 G HN 0.733 nan 8.290 nan 0.000 0.507 259 G N -0.556 108.158 108.800 -0.143 0.000 2.642 259 G HA2 0.247 4.207 3.960 -0.001 0.000 0.231 259 G HA3 0.247 4.207 3.960 -0.001 0.000 0.231 259 G C 1.326 176.171 174.900 -0.091 0.000 1.338 259 G CA 1.484 46.520 45.100 -0.107 0.000 0.883 259 G HN 1.860 nan 8.290 nan 0.000 0.570 260 A N -1.075 121.711 122.820 -0.056 0.000 1.933 260 A HA 0.046 4.365 4.320 -0.001 0.000 0.218 260 A C 2.137 179.707 177.584 -0.023 0.000 1.175 260 A CA 2.404 54.422 52.037 -0.033 0.000 0.628 260 A CB -0.510 18.480 19.000 -0.016 0.000 0.814 260 A HN 0.792 nan 8.150 nan 0.000 0.444 261 E N -0.378 119.806 120.200 -0.026 0.000 2.072 261 E HA -0.098 4.252 4.350 -0.001 0.000 0.191 261 E C 2.329 178.915 176.600 -0.024 0.000 0.985 261 E CA 0.912 57.303 56.400 -0.016 0.000 0.801 261 E CB -0.253 29.438 29.700 -0.015 0.000 0.750 261 E HN 0.622 nan 8.360 nan 0.000 0.452 262 A N 1.074 123.865 122.820 -0.048 0.000 1.930 262 A HA -0.139 4.180 4.320 -0.001 0.000 0.217 262 A C 2.130 179.680 177.584 -0.057 0.000 1.175 262 A CA 0.820 52.822 52.037 -0.058 0.000 0.627 262 A CB -0.320 18.626 19.000 -0.091 0.000 0.815 262 A HN 0.172 nan 8.150 nan 0.000 0.443 263 I N -0.185 120.343 120.570 -0.070 0.000 2.394 263 I HA -0.104 4.065 4.170 -0.001 0.000 0.251 263 I C 2.588 178.711 176.117 0.009 0.000 1.136 263 I CA 1.005 62.277 61.300 -0.046 0.000 1.425 263 I CB -0.355 37.607 38.000 -0.063 0.000 1.079 263 I HN 0.287 nan 8.210 nan 0.000 0.425 264 A N 0.048 122.876 122.820 0.013 0.000 1.902 264 A HA -0.291 4.028 4.320 -0.001 0.000 0.217 264 A C 2.439 180.044 177.584 0.034 0.000 1.181 264 A CA 2.051 54.109 52.037 0.035 0.000 0.623 264 A CB -0.691 18.329 19.000 0.033 0.000 0.818 264 A HN 0.453 nan 8.150 nan 0.000 0.443 265 K N -0.710 119.701 120.400 0.018 0.000 2.063 265 K HA -0.268 4.052 4.320 -0.001 0.000 0.208 265 K C 2.294 178.912 176.600 0.030 0.000 1.048 265 K CA 1.901 58.200 56.287 0.020 0.000 0.928 265 K CB -0.181 32.323 32.500 0.006 0.000 0.713 265 K HN 0.484 nan 8.250 nan 0.000 0.442 266 Q N 0.775 120.592 119.800 0.027 0.000 2.084 266 Q HA -0.141 4.199 4.340 -0.001 0.000 0.202 266 Q C 1.661 177.700 176.000 0.065 0.000 0.978 266 Q CA 1.941 57.769 55.803 0.043 0.000 0.844 266 Q CB -0.041 28.721 28.738 0.040 0.000 0.898 266 Q HN 0.354 nan 8.270 nan 0.000 0.426 267 N N 0.252 118.995 118.700 0.073 0.000 2.188 267 N HA -0.136 4.603 4.740 -0.001 0.000 0.184 267 N C 1.456 177.022 175.510 0.093 0.000 1.018 267 N CA 1.437 54.542 53.050 0.093 0.000 0.858 267 N CB -0.127 38.423 38.487 0.104 0.000 0.989 267 N HN 0.442 nan 8.380 nan 0.000 0.426 268 E N 0.777 121.025 120.200 0.080 0.000 2.077 268 E HA -0.190 4.159 4.350 -0.001 0.000 0.193 268 E C 1.773 178.421 176.600 0.080 0.000 0.989 268 E CA 0.840 57.289 56.400 0.081 0.000 0.800 268 E CB -0.033 29.703 29.700 0.059 0.000 0.746 268 E HN 0.487 nan 8.360 nan 0.000 0.452 269 E N 1.415 121.654 120.200 0.065 0.000 2.077 269 E HA -0.232 4.117 4.350 -0.001 0.000 0.193 269 E C 2.021 178.660 176.600 0.065 0.000 0.989 269 E CA 1.568 58.003 56.400 0.058 0.000 0.800 269 E CB 0.047 29.775 29.700 0.047 0.000 0.746 269 E HN 0.179 nan 8.360 nan 0.000 0.452 270 K N -0.246 120.197 120.400 0.072 0.000 2.228 270 K HA 0.101 4.420 4.320 -0.001 0.000 0.202 270 K C 2.103 178.742 176.600 0.065 0.000 1.051 270 K CA 0.847 57.176 56.287 0.070 0.000 0.960 270 K CB -0.032 32.516 32.500 0.079 0.000 0.743 270 K HN 0.090 nan 8.250 nan 0.000 0.458 271 A N 2.728 125.601 122.820 0.089 0.000 1.902 271 A HA -0.192 4.128 4.320 -0.001 0.000 0.217 271 A C 2.213 179.880 177.584 0.139 0.000 1.181 271 A CA 1.818 53.917 52.037 0.104 0.000 0.623 271 A CB -0.524 18.613 19.000 0.228 0.000 0.818 271 A HN 0.447 nan 8.150 nan 0.000 0.443 272 K N -0.215 120.275 120.400 0.151 0.000 2.097 272 K HA -0.112 4.207 4.320 -0.001 0.000 0.206 272 K C 1.773 178.419 176.600 0.076 0.000 1.049 272 K CA 1.521 57.893 56.287 0.141 0.000 0.933 272 K CB -0.353 32.203 32.500 0.092 0.000 0.717 272 K HN 0.502 nan 8.250 nan 0.000 0.442 273 I N 1.024 121.616 120.570 0.037 0.000 2.163 273 I HA -0.321 3.848 4.170 -0.001 0.000 0.243 273 I C 2.176 178.261 176.117 -0.054 0.000 1.085 273 I CA 1.390 62.690 61.300 0.001 0.000 1.347 273 I CB -0.177 37.828 38.000 0.008 0.000 1.044 273 I HN 0.202 nan 8.210 nan 0.000 0.408 274 I N -0.978 119.526 120.570 -0.110 0.000 2.333 274 I HA -0.251 3.919 4.170 -0.001 0.000 0.246 274 I C 2.319 178.272 176.117 -0.274 0.000 1.106 274 I CA 1.350 62.495 61.300 -0.257 0.000 1.411 274 I CB -0.469 37.325 38.000 -0.345 0.000 1.082 274 I HN 0.118 nan 8.210 nan 0.000 0.420 275 Y N 1.169 121.420 120.300 -0.082 0.000 2.224 275 Y HA -0.249 4.300 4.550 -0.001 0.000 0.289 275 Y C 2.312 178.172 175.900 -0.067 0.000 1.146 275 Y CA 0.950 59.007 58.100 -0.072 0.000 1.182 275 Y CB -0.268 38.176 38.460 -0.027 0.000 0.983 275 Y HN 0.178 nan 8.280 nan 0.000 0.524 276 D N -0.762 119.690 120.400 0.088 0.000 2.144 276 D HA -0.137 4.502 4.640 -0.001 0.000 0.199 276 D C 2.079 178.377 176.300 -0.004 0.000 0.984 276 D CA 1.693 55.716 54.000 0.039 0.000 0.834 276 D CB -0.482 40.334 40.800 0.027 0.000 0.955 276 D HN 0.267 nan 8.370 nan 0.000 0.465 277 T N 0.867 115.384 114.554 -0.062 0.000 2.746 277 T HA -0.079 4.270 4.350 -0.001 0.000 0.267 277 T C 2.222 176.872 174.700 -0.083 0.000 1.039 277 T CA 0.584 62.624 62.100 -0.100 0.000 1.142 277 T CB -0.167 68.580 68.868 -0.203 0.000 0.866 277 T HN 0.164 nan 8.240 nan 0.000 0.444 278 I N 1.335 121.825 120.570 -0.133 0.000 2.179 278 I HA -0.174 3.995 4.170 -0.001 0.000 0.242 278 I C 2.193 178.342 176.117 0.053 0.000 1.088 278 I CA 1.272 62.541 61.300 -0.052 0.000 1.357 278 I CB -0.324 37.620 38.000 -0.094 0.000 1.051 278 I HN 0.121 nan 8.210 nan 0.000 0.409 279 D N 0.389 120.818 120.400 0.048 0.000 2.269 279 D HA -0.116 4.523 4.640 -0.001 0.000 0.208 279 D C 1.847 178.171 176.300 0.041 0.000 0.963 279 D CA 0.856 54.886 54.000 0.049 0.000 0.864 279 D CB -0.149 40.677 40.800 0.044 0.000 0.936 279 D HN 0.296 nan 8.370 nan 0.000 0.505 280 E N 0.000 120.222 120.200 0.036 0.000 2.479 280 E HA 0.009 4.358 4.350 -0.001 0.000 0.193 280 E C 1.477 178.102 176.600 0.042 0.000 1.049 280 E CA 0.070 56.487 56.400 0.029 0.000 0.870 280 E CB 0.174 29.884 29.700 0.016 0.000 0.944 280 E HN 0.215 nan 8.360 nan 0.000 0.492 281 S N 0.556 116.304 115.700 0.079 0.000 2.593 281 S HA -0.047 4.422 4.470 -0.001 0.000 0.217 281 S C 0.838 175.489 174.600 0.085 0.000 0.966 281 S CA 0.058 58.324 58.200 0.110 0.000 0.914 281 S CB -0.299 63.060 63.200 0.266 0.000 0.776 281 S HN 0.113 nan 8.310 nan 0.000 0.523 282 N N 1.201 119.937 118.700 0.060 0.000 2.716 282 N HA -0.186 4.554 4.740 -0.001 0.000 0.250 282 N C 0.833 176.379 175.510 0.059 0.000 1.033 282 N CA 1.213 54.291 53.050 0.047 0.000 0.727 282 N CB -1.629 36.877 38.487 0.031 0.000 0.950 282 N HN 1.142 nan 8.380 nan 0.000 0.541 283 G N -1.402 107.438 108.800 0.067 0.000 2.179 283 G HA2 -0.389 3.571 3.960 -0.001 0.000 0.260 283 G HA3 -0.389 3.571 3.960 -0.001 0.000 0.260 283 G C 0.680 175.593 174.900 0.022 0.000 0.977 283 G CA 0.466 45.593 45.100 0.045 0.000 0.641 283 G HN 0.550 nan 8.290 nan 0.000 0.533 284 F N 0.679 120.546 119.950 -0.138 0.000 2.186 284 F HA 0.314 4.840 4.527 -0.001 0.000 0.299 284 F C 1.065 176.582 175.800 -0.472 0.000 1.090 284 F CA 0.998 58.813 58.000 -0.309 0.000 1.307 284 F CB 0.102 38.870 39.000 -0.386 0.000 1.019 284 F HN 0.234 nan 8.300 nan 0.000 0.489 285 Y N -0.282 120.088 120.300 0.118 0.000 2.352 285 Y HA 0.540 5.090 4.550 -0.001 0.000 0.339 285 Y C -0.584 175.327 175.900 0.018 0.000 0.992 285 Y CA -1.332 56.773 58.100 0.007 0.000 1.100 285 Y CB 1.549 39.923 38.460 -0.144 0.000 1.192 285 Y HN -0.461 nan 8.280 nan 0.000 0.458 286 V N 2.834 122.867 119.914 0.200 0.000 2.407 286 V HA 0.547 4.666 4.120 -0.001 0.000 0.291 286 V C 0.363 176.591 176.094 0.225 0.000 1.018 286 V CA -1.000 61.393 62.300 0.155 0.000 0.842 286 V CB 1.496 33.375 31.823 0.094 0.000 0.996 286 V HN 0.986 nan 8.190 nan 0.000 0.426 287 G N 1.077 110.002 108.800 0.208 0.000 2.442 287 G HA2 0.227 4.186 3.960 -0.001 0.000 0.249 287 G HA3 0.227 4.186 3.960 -0.001 0.000 0.249 287 G C 0.528 175.566 174.900 0.231 0.000 1.263 287 G CA 0.084 45.345 45.100 0.268 0.000 0.846 287 G HN 0.971 nan 8.290 nan 0.000 0.555 288 H N 1.842 121.027 119.070 0.193 0.000 2.363 288 H HA 0.247 4.802 4.556 -0.001 0.000 0.301 288 H C 1.834 177.255 175.328 0.155 0.000 1.074 288 H CA 1.260 57.408 56.048 0.165 0.000 1.354 288 H CB 0.036 29.908 29.762 0.184 0.000 1.397 288 H HN 0.612 nan 8.280 nan 0.000 0.516 289 A N 0.943 123.854 122.820 0.152 0.000 2.388 289 A HA 0.135 4.454 4.320 -0.001 0.000 0.257 289 A C 0.020 177.596 177.584 -0.013 0.000 1.095 289 A CA -0.439 51.641 52.037 0.072 0.000 0.791 289 A CB 0.147 19.246 19.000 0.166 0.000 1.029 289 A HN 0.644 nan 8.150 nan 0.000 0.489 290 E N 0.907 121.077 120.200 -0.049 0.000 2.415 290 E HA -0.007 4.342 4.350 -0.001 0.000 0.262 290 E C 0.587 177.147 176.600 -0.068 0.000 1.038 290 E CA -0.018 56.348 56.400 -0.057 0.000 0.921 290 E CB 0.646 30.309 29.700 -0.060 0.000 0.950 290 E HN 0.641 nan 8.360 nan 0.000 0.438 291 K N 1.592 121.942 120.400 -0.083 0.000 2.063 291 K HA -0.164 4.156 4.320 -0.001 0.000 0.208 291 K C 1.891 178.412 176.600 -0.131 0.000 1.048 291 K CA 1.356 57.566 56.287 -0.127 0.000 0.928 291 K CB -0.211 32.225 32.500 -0.107 0.000 0.713 291 K HN 0.667 nan 8.250 nan 0.000 0.442 292 G N -0.207 108.532 108.800 -0.100 0.000 2.559 292 G HA2 -0.141 3.818 3.960 -0.001 0.000 0.216 292 G HA3 -0.141 3.818 3.960 -0.001 0.000 0.216 292 G C 1.081 175.924 174.900 -0.095 0.000 1.126 292 G CA 0.527 45.568 45.100 -0.099 0.000 0.778 292 G HN 0.156 nan 8.290 nan 0.000 0.543 293 S N -0.601 115.052 115.700 -0.078 0.000 2.629 293 S HA 0.258 4.727 4.470 -0.001 0.000 0.236 293 S C 0.789 175.385 174.600 -0.006 0.000 1.010 293 S CA -0.667 57.507 58.200 -0.045 0.000 0.981 293 S CB 0.601 63.784 63.200 -0.027 0.000 0.919 293 S HN 0.307 nan 8.310 nan 0.000 0.514 294 R N 2.440 122.901 120.500 -0.066 0.000 2.502 294 R HA 0.138 4.477 4.340 -0.001 0.000 0.292 294 R C 0.431 176.770 176.300 0.065 0.000 0.998 294 R CA 0.132 56.198 56.100 -0.058 0.000 1.056 294 R CB 0.349 30.366 30.300 -0.470 0.000 0.939 294 R HN 0.144 nan 8.270 nan 0.000 0.411 295 S N 2.670 118.495 115.700 0.209 0.000 2.562 295 S HA 0.069 4.539 4.470 -0.001 0.000 0.281 295 S C 1.291 176.064 174.600 0.289 0.000 1.333 295 S CA -0.581 57.757 58.200 0.231 0.000 1.052 295 S CB 0.533 63.877 63.200 0.240 0.000 0.884 295 S HN 0.565 nan 8.310 nan 0.000 0.506 296 L N 4.107 125.462 121.223 0.219 0.000 2.558 296 L HA 0.087 4.426 4.340 -0.001 0.000 0.225 296 L C 1.750 178.717 176.870 0.162 0.000 1.128 296 L CA 0.220 55.185 54.840 0.208 0.000 0.868 296 L CB -0.230 41.926 42.059 0.161 0.000 1.006 296 L HN 0.662 nan 8.230 nan 0.000 0.454 297 M N -1.084 118.608 119.600 0.153 0.000 2.653 297 M HA 0.167 4.646 4.480 -0.001 0.000 0.259 297 M C -0.214 176.053 176.300 -0.055 0.000 1.244 297 M CA 0.662 56.013 55.300 0.085 0.000 1.163 297 M CB -0.041 32.692 32.600 0.220 0.000 1.309 297 M HN 0.112 nan 8.290 nan 0.000 0.509 298 N N 0.137 118.871 118.700 0.057 0.000 2.461 298 N HA 0.383 5.123 4.740 -0.001 0.000 0.284 298 N C -1.238 174.335 175.510 0.104 0.000 1.049 298 N CA -0.196 52.876 53.050 0.037 0.000 0.889 298 N CB 2.772 41.311 38.487 0.087 0.000 1.365 298 N HN -0.221 nan 8.380 nan 0.000 0.499 299 V N 1.768 121.715 119.914 0.055 0.000 2.333 299 V HA 0.449 4.568 4.120 -0.001 0.000 0.274 299 V C 0.153 176.351 176.094 0.173 0.000 1.028 299 V CA -0.570 61.764 62.300 0.058 0.000 0.851 299 V CB 0.682 32.375 31.823 -0.217 0.000 1.000 299 V HN 0.774 nan 8.190 nan 0.000 0.456 300 T N 3.171 117.866 114.554 0.236 0.000 2.829 300 T HA 0.865 5.214 4.350 -0.001 0.000 0.282 300 T C -0.730 174.160 174.700 0.316 0.000 0.990 300 T CA -0.518 61.686 62.100 0.174 0.000 1.028 300 T CB 1.319 70.260 68.868 0.123 0.000 0.951 300 T HN 0.620 nan 8.240 nan 0.000 0.460 301 F N -0.554 119.416 119.950 0.034 0.000 2.741 301 F HA 0.692 5.218 4.527 -0.001 0.000 0.311 301 F C -1.467 174.342 175.800 0.015 0.000 1.149 301 F CA -1.277 56.748 58.000 0.041 0.000 0.930 301 F CB 1.318 40.317 39.000 -0.001 0.000 1.312 301 F HN 0.509 nan 8.300 nan 0.000 0.450 302 N N 1.017 119.838 118.700 0.201 0.000 2.262 302 N HA 0.632 5.371 4.740 -0.001 0.000 0.295 302 N C -1.391 174.183 175.510 0.107 0.000 1.161 302 N CA -0.471 52.618 53.050 0.066 0.000 0.767 302 N CB 2.758 41.264 38.487 0.032 0.000 1.499 302 N HN 0.447 nan 8.380 nan 0.000 0.476 303 L N 1.121 122.324 121.223 -0.032 0.000 2.642 303 L HA 0.403 4.742 4.340 -0.001 0.000 0.229 303 L C 2.138 178.877 176.870 -0.218 0.000 1.179 303 L CA -0.114 54.583 54.840 -0.238 0.000 0.834 303 L CB 0.265 42.122 42.059 -0.336 0.000 1.515 303 L HN 0.411 nan 8.230 nan 0.000 0.512 304 R N -0.401 119.901 120.500 -0.330 0.000 2.189 304 R HA -0.002 4.337 4.340 -0.001 0.000 0.218 304 R C -0.503 175.726 176.300 -0.119 0.000 1.074 304 R CA 0.726 56.705 56.100 -0.201 0.000 0.991 304 R CB -0.271 29.895 30.300 -0.223 0.000 0.883 304 R HN 0.830 nan 8.270 nan 0.000 0.457 305 N N -2.360 116.275 118.700 -0.108 0.000 2.934 305 N HA -0.024 4.715 4.740 -0.001 0.000 0.253 305 N C -0.096 175.391 175.510 -0.039 0.000 1.466 305 N CA -0.727 52.289 53.050 -0.056 0.000 0.858 305 N CB 0.631 39.093 38.487 -0.042 0.000 1.459 305 N HN -0.300 nan 8.380 nan 0.000 0.532 306 E N -0.140 120.048 120.200 -0.019 0.000 2.158 306 E HA -0.117 4.233 4.350 -0.001 0.000 0.191 306 E C 1.238 177.843 176.600 0.008 0.000 0.982 306 E CA 1.334 57.728 56.400 -0.010 0.000 0.823 306 E CB -0.010 29.685 29.700 -0.008 0.000 0.766 306 E HN 0.699 nan 8.360 nan 0.000 0.468 307 E N 0.116 120.325 120.200 0.015 0.000 2.058 307 E HA -0.207 4.143 4.350 -0.001 0.000 0.194 307 E C 2.001 178.647 176.600 0.077 0.000 0.997 307 E CA 1.416 57.840 56.400 0.040 0.000 0.801 307 E CB -0.195 29.527 29.700 0.037 0.000 0.746 307 E HN 0.374 nan 8.360 nan 0.000 0.450 308 L N 0.843 122.108 121.223 0.069 0.000 2.093 308 L HA -0.180 4.159 4.340 -0.001 0.000 0.208 308 L C 2.410 179.353 176.870 0.123 0.000 1.085 308 L CA 0.814 55.738 54.840 0.141 0.000 0.755 308 L CB -0.486 41.588 42.059 0.025 0.000 0.904 308 L HN 0.203 nan 8.230 nan 0.000 0.435 309 N N 0.113 118.836 118.700 0.039 0.000 2.069 309 N HA -0.225 4.514 4.740 -0.001 0.000 0.191 309 N C 1.885 177.434 175.510 0.066 0.000 1.031 309 N CA 1.412 54.486 53.050 0.040 0.000 0.852 309 N CB -0.248 38.234 38.487 -0.008 0.000 1.018 309 N HN 0.381 nan 8.380 nan 0.000 0.423 310 Q N 0.477 120.306 119.800 0.048 0.000 2.084 310 Q HA -0.114 4.225 4.340 -0.001 0.000 0.202 310 Q C 2.133 178.163 176.000 0.049 0.000 0.978 310 Q CA 1.374 57.199 55.803 0.036 0.000 0.844 310 Q CB -0.132 28.626 28.738 0.032 0.000 0.898 310 Q HN 0.497 nan 8.270 nan 0.000 0.426 311 Q N -0.480 119.390 119.800 0.116 0.000 2.079 311 Q HA -0.160 4.179 4.340 -0.001 0.000 0.200 311 Q C 1.838 177.861 176.000 0.038 0.000 0.974 311 Q CA 1.252 57.164 55.803 0.182 0.000 0.840 311 Q CB -0.203 28.761 28.738 0.377 0.000 0.898 311 Q HN 0.328 nan 8.270 nan 0.000 0.430 312 F N 1.260 120.996 119.950 -0.357 0.000 2.102 312 F HA -0.196 4.330 4.527 -0.001 0.000 0.298 312 F C 1.721 177.294 175.800 -0.377 0.000 1.105 312 F CA 1.335 58.832 58.000 -0.839 0.000 1.239 312 F CB -0.167 38.410 39.000 -0.706 0.000 0.991 312 F HN -0.044 nan 8.300 nan 0.000 0.474 313 L N -0.135 120.916 121.223 -0.287 0.000 2.083 313 L HA -0.178 4.162 4.340 -0.001 0.000 0.209 313 L C 2.772 179.503 176.870 -0.232 0.000 1.083 313 L CA 1.086 55.750 54.840 -0.294 0.000 0.752 313 L CB -1.139 40.862 42.059 -0.097 0.000 0.899 313 L HN 0.279 nan 8.230 nan 0.000 0.433 314 A N 0.058 122.797 122.820 -0.135 0.000 1.898 314 A HA -0.234 4.085 4.320 -0.001 0.000 0.216 314 A C 2.300 179.843 177.584 -0.069 0.000 1.181 314 A CA 1.852 53.851 52.037 -0.063 0.000 0.620 314 A CB -0.347 18.652 19.000 -0.002 0.000 0.819 314 A HN 0.211 nan 8.150 nan 0.000 0.442 315 K N 0.365 120.698 120.400 -0.111 0.000 2.057 315 K HA 0.024 4.343 4.320 -0.001 0.000 0.207 315 K C 1.990 178.515 176.600 -0.125 0.000 1.049 315 K CA 1.655 57.903 56.287 -0.066 0.000 0.931 315 K CB -0.648 31.856 32.500 0.006 0.000 0.714 315 K HN 0.308 nan 8.250 nan 0.000 0.440 316 A N 0.941 123.541 122.820 -0.366 0.000 1.908 316 A HA -0.224 4.095 4.320 -0.001 0.000 0.218 316 A C 2.171 179.813 177.584 0.096 0.000 1.181 316 A CA 2.070 53.936 52.037 -0.286 0.000 0.627 316 A CB -0.602 18.004 19.000 -0.657 0.000 0.818 316 A HN 0.427 nan 8.150 nan 0.000 0.445 317 K N -0.355 120.051 120.400 0.010 0.000 2.057 317 K HA -0.188 4.132 4.320 -0.001 0.000 0.206 317 K C 2.121 178.774 176.600 0.088 0.000 1.050 317 K CA 1.500 57.831 56.287 0.072 0.000 0.935 317 K CB -0.186 32.327 32.500 0.022 0.000 0.715 317 K HN 0.618 nan 8.250 nan 0.000 0.439 318 E N 0.181 120.421 120.200 0.067 0.000 2.118 318 E HA -0.220 4.129 4.350 -0.001 0.000 0.195 318 E C 1.377 178.043 176.600 0.109 0.000 0.992 318 E CA 1.106 57.550 56.400 0.073 0.000 0.804 318 E CB 0.186 29.924 29.700 0.064 0.000 0.741 318 E HN 0.324 nan 8.360 nan 0.000 0.458 319 Q N -0.963 118.949 119.800 0.185 0.000 2.403 319 Q HA 0.072 4.411 4.340 -0.001 0.000 0.203 319 Q C 1.017 177.159 176.000 0.236 0.000 0.932 319 Q CA 0.800 56.760 55.803 0.262 0.000 0.945 319 Q CB 1.154 30.134 28.738 0.404 0.000 1.045 319 Q HN 0.524 nan 8.270 nan 0.000 0.511 320 G N 0.390 109.282 108.800 0.155 0.000 2.176 320 G HA2 -0.236 3.723 3.960 -0.001 0.000 0.232 320 G HA3 -0.236 3.723 3.960 -0.001 0.000 0.232 320 G C -0.183 174.720 174.900 0.005 0.000 0.986 320 G CA -0.472 44.622 45.100 -0.010 0.000 0.643 320 G HN 0.257 nan 8.290 nan 0.000 0.522 321 F N 0.723 120.825 119.950 0.254 0.000 2.427 321 F HA 0.570 5.096 4.527 -0.001 0.000 0.352 321 F C 0.752 176.653 175.800 0.169 0.000 1.100 321 F CA -0.502 57.676 58.000 0.298 0.000 1.191 321 F CB 1.694 40.793 39.000 0.165 0.000 1.128 321 F HN -0.030 nan 8.300 nan 0.000 0.533 322 V N 2.259 122.383 119.914 0.350 0.000 2.448 322 V HA 0.647 4.766 4.120 -0.001 0.000 0.295 322 V C 0.478 176.726 176.094 0.257 0.000 1.025 322 V CA -0.296 62.136 62.300 0.219 0.000 0.859 322 V CB 0.983 32.883 31.823 0.129 0.000 0.988 322 V HN 0.991 nan 8.190 nan 0.000 0.431 323 G N 3.655 112.557 108.800 0.171 0.000 2.157 323 G HA2 -0.205 3.755 3.960 -0.001 0.000 0.239 323 G HA3 -0.205 3.755 3.960 -0.001 0.000 0.239 323 G C 0.517 175.489 174.900 0.120 0.000 0.982 323 G CA 0.272 45.465 45.100 0.154 0.000 0.650 323 G HN 0.619 nan 8.290 nan 0.000 0.527 324 L N 0.269 121.538 121.223 0.077 0.000 2.478 324 L HA 0.143 4.482 4.340 -0.001 0.000 0.223 324 L C 1.010 177.841 176.870 -0.065 0.000 1.140 324 L CA -0.074 54.753 54.840 -0.021 0.000 0.842 324 L CB -0.352 41.652 42.059 -0.091 0.000 0.953 324 L HN 0.158 nan 8.230 nan 0.000 0.452 325 N N 1.331 120.009 118.700 -0.038 0.000 2.458 325 N HA 0.073 4.812 4.740 -0.001 0.000 0.258 325 N C 0.545 176.016 175.510 -0.065 0.000 1.219 325 N CA 0.320 53.333 53.050 -0.060 0.000 0.902 325 N CB 0.631 39.093 38.487 -0.042 0.000 1.076 325 N HN 0.063 nan 8.380 nan 0.000 0.455 326 G N 0.518 109.258 108.800 -0.101 0.000 2.699 326 G HA2 -0.071 3.888 3.960 -0.001 0.000 0.246 326 G HA3 -0.071 3.888 3.960 -0.001 0.000 0.246 326 G C 0.036 174.917 174.900 -0.032 0.000 1.219 326 G CA -0.283 44.767 45.100 -0.083 0.000 0.866 326 G HN 0.665 nan 8.290 nan 0.000 0.572 327 H N 0.551 119.562 119.070 -0.099 0.000 2.972 327 H HA -0.034 4.521 4.556 -0.001 0.000 0.343 327 H C 1.902 177.174 175.328 -0.093 0.000 1.054 327 H CA 0.253 56.253 56.048 -0.080 0.000 1.412 327 H CB 0.667 30.364 29.762 -0.107 0.000 1.385 327 H HN 0.659 nan 8.280 nan 0.000 0.600 328 R N 2.724 122.948 120.500 -0.459 0.000 2.117 328 R HA -0.176 4.163 4.340 -0.001 0.000 0.243 328 R C 1.728 177.967 176.300 -0.102 0.000 1.143 328 R CA 2.002 57.945 56.100 -0.262 0.000 0.968 328 R CB -0.470 29.636 30.300 -0.324 0.000 0.863 328 R HN 0.675 nan 8.270 nan 0.000 0.444 329 S N -0.141 115.584 115.700 0.042 0.000 2.481 329 S HA -0.069 4.400 4.470 -0.001 0.000 0.231 329 S C 1.875 176.488 174.600 0.021 0.000 0.996 329 S CA 0.970 59.223 58.200 0.089 0.000 0.942 329 S CB 0.028 63.324 63.200 0.160 0.000 0.768 329 S HN 0.380 nan 8.310 nan 0.000 0.520 330 V N -3.556 116.343 119.914 -0.023 0.000 3.485 330 V HA 0.653 4.773 4.120 -0.001 0.000 0.280 330 V C 1.136 177.180 176.094 -0.083 0.000 1.495 330 V CA 0.058 62.304 62.300 -0.090 0.000 1.018 330 V CB -0.684 30.982 31.823 -0.263 0.000 0.818 330 V HN 0.855 nan 8.190 nan 0.000 0.436 331 G N 0.454 109.208 108.800 -0.076 0.000 2.645 331 G HA2 0.283 4.242 3.960 -0.001 0.000 0.239 331 G HA3 0.283 4.242 3.960 -0.001 0.000 0.239 331 G C 0.954 175.790 174.900 -0.107 0.000 1.331 331 G CA 0.183 45.237 45.100 -0.077 0.000 0.890 331 G HN 2.391 nan 8.290 nan 0.000 0.572 332 G N -2.067 106.670 108.800 -0.105 0.000 2.552 332 G HA2 0.112 4.071 3.960 -0.001 0.000 0.265 332 G HA3 0.112 4.071 3.960 -0.001 0.000 0.265 332 G C 0.450 175.209 174.900 -0.235 0.000 1.234 332 G CA 1.007 46.011 45.100 -0.159 0.000 0.944 332 G HN 2.351 nan 8.290 nan 0.000 0.568 333 C N -0.606 118.434 119.300 -0.432 0.000 2.707 333 C HA 0.929 5.388 4.460 -0.001 0.000 0.313 333 C C 0.345 175.013 174.990 -0.536 0.000 1.209 333 C CA -0.519 58.135 59.018 -0.607 0.000 1.635 333 C CB 1.803 28.797 27.740 -1.243 0.000 2.206 333 C HN 1.003 nan 8.230 nan 0.000 0.485 334 R N 1.213 121.521 120.500 -0.320 0.000 2.531 334 R HA 0.594 4.933 4.340 -0.001 0.000 0.293 334 R C -1.143 175.117 176.300 -0.066 0.000 1.124 334 R CA -0.069 55.948 56.100 -0.138 0.000 0.945 334 R CB 1.012 31.280 30.300 -0.052 0.000 1.195 334 R HN 0.952 nan 8.270 nan 0.000 0.433 335 A N 3.183 125.993 122.820 -0.015 0.000 2.294 335 A HA 0.412 4.731 4.320 -0.001 0.000 0.316 335 A C -0.540 177.092 177.584 0.079 0.000 1.359 335 A CA -0.404 51.618 52.037 -0.025 0.000 0.956 335 A CB 0.932 19.834 19.000 -0.163 0.000 1.155 335 A HN 0.644 nan 8.150 nan 0.000 0.544 336 S N 2.148 117.929 115.700 0.134 0.000 2.465 336 S HA 0.440 4.909 4.470 -0.001 0.000 0.279 336 S C 0.419 174.954 174.600 -0.109 0.000 1.201 336 S CA -0.309 57.799 58.200 -0.154 0.000 1.053 336 S CB 0.136 63.166 63.200 -0.284 0.000 0.953 336 S HN 0.753 nan 8.310 nan 0.000 0.488 337 I N 0.089 120.521 120.570 -0.231 0.000 2.998 337 I HA 0.416 4.585 4.170 -0.001 0.000 0.338 337 I C -0.608 175.489 176.117 -0.034 0.000 1.413 337 I CA -0.855 60.417 61.300 -0.047 0.000 0.880 337 I CB -0.269 37.777 38.000 0.077 0.000 2.051 337 I HN 0.425 nan 8.210 nan 0.000 0.561 338 Y N 0.795 121.152 120.300 0.095 0.000 2.321 338 Y HA 0.051 4.600 4.550 -0.001 0.000 0.353 338 Y C 1.789 177.744 175.900 0.092 0.000 1.276 338 Y CA -0.190 57.960 58.100 0.084 0.000 1.545 338 Y CB 0.151 38.645 38.460 0.057 0.000 1.377 338 Y HN 0.272 nan 8.280 nan 0.000 0.650 339 N N 0.694 119.574 118.700 0.300 0.000 2.069 339 N HA -0.252 4.488 4.740 -0.001 0.000 0.196 339 N C 1.520 177.229 175.510 0.332 0.000 1.024 339 N CA 1.828 55.053 53.050 0.292 0.000 0.869 339 N CB -0.643 38.047 38.487 0.338 0.000 1.035 339 N HN 0.708 nan 8.380 nan 0.000 0.434 340 A N 0.301 123.238 122.820 0.194 0.000 2.208 340 A HA 0.161 4.480 4.320 -0.001 0.000 0.209 340 A C 0.580 178.159 177.584 -0.009 0.000 1.161 340 A CA -0.143 51.892 52.037 -0.004 0.000 0.782 340 A CB 0.089 18.923 19.000 -0.276 0.000 0.816 340 A HN 0.034 nan 8.150 nan 0.000 0.477 341 V N 3.347 123.280 119.914 0.032 0.000 2.485 341 V HA 0.122 4.241 4.120 -0.001 0.000 0.287 341 V C -1.992 174.093 176.094 -0.014 0.000 1.022 341 V CA -1.148 61.118 62.300 -0.058 0.000 1.067 341 V CB 0.466 32.216 31.823 -0.121 0.000 0.967 341 V HN 0.336 nan 8.190 nan 0.000 0.479 342 P HA 0.205 nan 4.420 nan 0.000 0.274 342 P C 1.034 178.357 177.300 0.039 0.000 1.231 342 P CA -0.287 62.830 63.100 0.029 0.000 0.790 342 P CB 1.276 32.990 31.700 0.023 0.000 0.951 343 I N 1.476 122.085 120.570 0.066 0.000 2.361 343 I HA -0.259 3.910 4.170 -0.001 0.000 0.251 343 I C 1.483 177.643 176.117 0.071 0.000 1.133 343 I CA 1.838 63.179 61.300 0.069 0.000 1.413 343 I CB -0.174 37.865 38.000 0.066 0.000 1.073 343 I HN 0.328 nan 8.210 nan 0.000 0.424 344 D N 1.006 121.451 120.400 0.075 0.000 2.310 344 D HA -0.136 4.503 4.640 -0.001 0.000 0.212 344 D C 1.919 178.281 176.300 0.104 0.000 0.965 344 D CA 1.126 55.179 54.000 0.089 0.000 0.879 344 D CB -0.392 40.468 40.800 0.102 0.000 0.921 344 D HN 0.382 nan 8.370 nan 0.000 0.510 345 A N 0.201 123.088 122.820 0.112 0.000 1.969 345 A HA -0.078 4.241 4.320 -0.001 0.000 0.218 345 A C 2.387 180.111 177.584 0.233 0.000 1.169 345 A CA 1.098 53.210 52.037 0.124 0.000 0.635 345 A CB -0.883 18.099 19.000 -0.029 0.000 0.810 345 A HN 0.437 nan 8.150 nan 0.000 0.445 346 C N -0.676 118.751 119.300 0.211 0.000 2.446 346 C HA -0.002 4.457 4.460 -0.001 0.000 0.277 346 C C 2.519 177.568 174.990 0.098 0.000 1.275 346 C CA 0.733 59.888 59.018 0.228 0.000 1.727 346 C CB -1.294 26.536 27.740 0.150 0.000 2.010 346 C HN 0.628 nan 8.230 nan 0.000 0.486 347 I N 1.725 122.333 120.570 0.062 0.000 2.208 347 I HA -0.235 3.935 4.170 -0.001 0.000 0.245 347 I C 2.779 178.898 176.117 0.003 0.000 1.097 347 I CA 1.714 63.030 61.300 0.027 0.000 1.363 347 I CB -0.569 37.452 38.000 0.035 0.000 1.051 347 I HN 0.285 nan 8.210 nan 0.000 0.413 348 A N 0.645 123.438 122.820 -0.044 0.000 1.902 348 A HA -0.213 4.106 4.320 -0.001 0.000 0.217 348 A C 2.254 179.856 177.584 0.029 0.000 1.181 348 A CA 1.523 53.480 52.037 -0.134 0.000 0.623 348 A CB -0.797 17.737 19.000 -0.777 0.000 0.818 348 A HN 0.383 nan 8.150 nan 0.000 0.443 349 L N 0.127 121.398 121.223 0.080 0.000 2.017 349 L HA -0.151 4.188 4.340 -0.001 0.000 0.208 349 L C 2.466 179.236 176.870 -0.168 0.000 1.073 349 L CA 2.539 57.300 54.840 -0.133 0.000 0.745 349 L CB -0.676 41.280 42.059 -0.172 0.000 0.894 349 L HN 0.510 nan 8.230 nan 0.000 0.432 350 R N -0.760 119.677 120.500 -0.105 0.000 2.096 350 R HA -0.196 4.144 4.340 -0.001 0.000 0.240 350 R C 2.105 178.368 176.300 -0.061 0.000 1.139 350 R CA 1.750 57.785 56.100 -0.108 0.000 0.952 350 R CB -0.238 30.021 30.300 -0.067 0.000 0.854 350 R HN 0.371 nan 8.270 nan 0.000 0.436 351 E N 0.776 120.963 120.200 -0.022 0.000 2.077 351 E HA -0.194 4.156 4.350 -0.001 0.000 0.193 351 E C 1.969 178.591 176.600 0.036 0.000 0.989 351 E CA 0.991 57.400 56.400 0.015 0.000 0.800 351 E CB -0.399 29.322 29.700 0.034 0.000 0.746 351 E HN 0.328 nan 8.360 nan 0.000 0.452 352 L N 0.309 121.540 121.223 0.015 0.000 2.012 352 L HA -0.167 4.173 4.340 -0.001 0.000 0.210 352 L C 2.329 179.284 176.870 0.142 0.000 1.073 352 L CA 1.696 56.551 54.840 0.025 0.000 0.748 352 L CB -0.334 41.583 42.059 -0.237 0.000 0.891 352 L HN 0.088 nan 8.230 nan 0.000 0.431 353 M N -1.033 118.607 119.600 0.066 0.000 2.117 353 M HA -0.212 4.267 4.480 -0.001 0.000 0.262 353 M C 2.236 178.664 176.300 0.214 0.000 1.065 353 M CA 1.939 57.307 55.300 0.113 0.000 1.114 353 M CB -0.392 31.984 32.600 -0.374 0.000 1.361 353 M HN 0.284 nan 8.290 nan 0.000 0.408 354 I N -0.359 120.262 120.570 0.085 0.000 2.252 354 I HA -0.301 3.868 4.170 -0.001 0.000 0.245 354 I C 2.691 178.834 176.117 0.043 0.000 1.102 354 I CA 1.392 62.722 61.300 0.050 0.000 1.385 354 I CB -0.470 37.537 38.000 0.012 0.000 1.064 354 I HN 0.420 nan 8.210 nan 0.000 0.414 355 Q N 0.570 120.420 119.800 0.083 0.000 2.079 355 Q HA -0.247 4.092 4.340 -0.001 0.000 0.200 355 Q C 2.291 178.342 176.000 0.086 0.000 0.974 355 Q CA 1.755 57.599 55.803 0.070 0.000 0.840 355 Q CB -0.117 28.675 28.738 0.091 0.000 0.898 355 Q HN 0.446 nan 8.270 nan 0.000 0.430 356 F N 1.465 121.461 119.950 0.076 0.000 2.134 356 F HA -0.174 4.352 4.527 -0.001 0.000 0.299 356 F C 2.336 178.094 175.800 -0.071 0.000 1.097 356 F CA 1.842 59.917 58.000 0.125 0.000 1.264 356 F CB -0.096 39.130 39.000 0.377 0.000 1.001 356 F HN -0.025 nan 8.300 nan 0.000 0.479 357 K N 0.461 120.729 120.400 -0.221 0.000 2.009 357 K HA -0.236 4.083 4.320 -0.001 0.000 0.210 357 K C 1.954 178.206 176.600 -0.580 0.000 1.049 357 K CA 2.143 57.843 56.287 -0.978 0.000 0.929 357 K CB -0.338 31.640 32.500 -0.870 0.000 0.714 357 K HN 0.369 nan 8.250 nan 0.000 0.440 358 E N -0.058 119.960 120.200 -0.303 0.000 2.153 358 E HA -0.137 4.212 4.350 -0.001 0.000 0.194 358 E C 1.405 177.894 176.600 -0.185 0.000 0.988 358 E CA 0.871 57.151 56.400 -0.201 0.000 0.811 358 E CB 0.029 29.662 29.700 -0.111 0.000 0.746 358 E HN 0.348 nan 8.360 nan 0.000 0.466 359 N N 0.020 118.591 118.700 -0.215 0.000 2.299 359 N HA 0.091 4.831 4.740 -0.001 0.000 0.187 359 N C 0.117 175.484 175.510 -0.238 0.000 1.099 359 N CA 0.210 53.147 53.050 -0.187 0.000 0.867 359 N CB 0.350 38.745 38.487 -0.153 0.000 0.974 359 N HN 0.044 nan 8.380 nan 0.000 0.477 360 A N 0.000 122.631 122.820 -0.315 0.000 2.254 360 A HA 0.000 4.319 4.320 -0.001 0.000 0.244 360 A CA 0.000 51.896 52.037 -0.235 0.000 0.836 360 A CB 0.000 18.930 19.000 -0.117 0.000 0.831 360 A HN 0.000 nan 8.150 nan 0.000 0.486