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 1zmo_1_A DATA FIRST_RESID 2 DATA SEQUENCE VIALVTHARH FAGPAAVEAL TQDGYTVVCH DASFADAAER QRFESENPGT DATA SEQUENCE IALAEQKPER LVDATLQHGE AIDTIVSNDY IPRPMNRLPL EGTSEADIRQ DATA SEQUENCE MFEALSIFPI LLLQSAIAPL RAAGGASVIF ITSSVGKKPL AYNPLYGPAR DATA SEQUENCE AATVALVESA AKTLSRDGIL LYAIGPNFFN NPTYFPTSDW ENNPELRERV DATA SEQUENCE DRDVPLGRLG RPDEMGALIT FLASRRAAPI VGQFFAFTGG YLP 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 2 V HA 0.000 nan 4.120 nan 0.000 0.244 2 V C 0.000 176.115 176.094 0.035 0.000 1.182 2 V CA 0.000 62.247 62.300 -0.089 0.000 1.235 2 V CB 0.000 31.619 31.823 -0.340 0.000 1.184 3 I N 2.835 123.477 120.570 0.121 0.000 2.607 3 I HA 1.011 5.153 4.170 -0.046 0.000 0.305 3 I C -0.158 176.116 176.117 0.262 0.000 0.995 3 I CA -0.354 61.061 61.300 0.192 0.000 1.148 3 I CB 2.173 40.248 38.000 0.125 0.000 1.323 3 I HN 0.839 nan 8.210 nan 0.000 0.461 4 A N 6.086 129.029 122.820 0.207 0.000 2.454 4 A HA 0.722 5.015 4.320 -0.046 0.000 0.302 4 A C -1.571 176.038 177.584 0.041 0.000 1.079 4 A CA -0.646 51.433 52.037 0.071 0.000 0.731 4 A CB 1.746 20.643 19.000 -0.172 0.000 1.299 4 A HN 0.774 nan 8.150 nan 0.000 0.413 5 L N 1.951 123.185 121.223 0.019 0.000 2.322 5 L HA 0.795 5.108 4.340 -0.046 0.000 0.281 5 L C -1.242 175.638 176.870 0.016 0.000 1.014 5 L CA -0.310 54.549 54.840 0.032 0.000 0.815 5 L CB 1.807 43.887 42.059 0.034 0.000 1.247 5 L HN 0.431 nan 8.230 nan 0.000 0.421 6 V N 3.617 123.560 119.914 0.047 0.000 2.531 6 V HA 0.582 4.675 4.120 -0.046 0.000 0.301 6 V C 0.159 176.313 176.094 0.101 0.000 1.034 6 V CA -0.235 62.098 62.300 0.055 0.000 0.865 6 V CB 2.047 33.906 31.823 0.060 0.000 0.995 6 V HN 0.940 nan 8.190 nan 0.000 0.424 7 T N 0.584 115.211 114.554 0.123 0.000 2.927 7 T HA 0.404 4.727 4.350 -0.046 0.000 0.281 7 T C 0.431 175.242 174.700 0.184 0.000 0.998 7 T CA -0.318 61.893 62.100 0.185 0.000 1.019 7 T CB 0.641 69.587 68.868 0.130 0.000 1.061 7 T HN 0.793 nan 8.240 nan 0.000 0.518 8 H N -0.376 118.856 119.070 0.270 0.000 2.594 8 H HA -0.238 4.291 4.556 -0.046 0.000 0.316 8 H C 1.752 177.111 175.328 0.052 0.000 1.107 8 H CA 0.560 56.684 56.048 0.127 0.000 1.133 8 H CB -1.808 28.134 29.762 0.299 0.000 1.459 8 H HN 0.951 nan 8.280 nan 0.000 0.411 9 A N 0.535 123.338 122.820 -0.028 0.000 1.985 9 A HA -0.303 3.989 4.320 -0.046 0.000 0.223 9 A C 2.483 180.086 177.584 0.032 0.000 1.189 9 A CA 3.180 55.214 52.037 -0.004 0.000 0.658 9 A CB -0.687 18.225 19.000 -0.145 0.000 0.820 9 A HN 0.740 nan 8.150 nan 0.000 0.464 10 R N -0.757 119.671 120.500 -0.119 0.000 2.310 10 R HA 0.285 4.598 4.340 -0.046 0.000 0.202 10 R C 0.332 176.270 176.300 -0.604 0.000 0.933 10 R CA 1.158 57.093 56.100 -0.275 0.000 1.054 10 R CB -0.909 29.157 30.300 -0.389 0.000 0.985 10 R HN 0.843 nan 8.270 nan 0.000 0.489 11 H N -3.411 115.565 119.070 -0.156 0.000 2.834 11 H HA 0.632 5.161 4.556 -0.046 0.000 0.369 11 H C 0.086 175.336 175.328 -0.129 0.000 1.174 11 H CA -0.731 55.110 56.048 -0.344 0.000 1.165 11 H CB 1.066 30.235 29.762 -0.988 0.000 1.820 11 H HN 0.000 nan 8.280 nan 0.000 0.558 12 F N 0.792 120.579 119.950 -0.271 0.000 2.360 12 F HA -0.446 4.051 4.527 -0.049 0.000 0.355 12 F C 1.518 177.337 175.800 0.031 0.000 1.410 12 F CA 2.195 60.130 58.000 -0.109 0.000 1.895 12 F CB -1.504 37.492 39.000 -0.006 0.000 0.892 12 F HN 0.610 nan 8.300 nan 0.000 0.204 13 A N 0.582 123.383 122.820 -0.031 0.000 2.308 13 A HA 0.504 4.796 4.320 -0.046 0.000 0.217 13 A C 1.951 179.541 177.584 0.010 0.000 1.216 13 A CA 1.121 53.133 52.037 -0.042 0.000 0.864 13 A CB -1.032 17.781 19.000 -0.311 0.000 0.902 13 A HN 1.243 nan 8.150 nan 0.000 0.499 14 G N 1.455 110.290 108.800 0.058 0.000 2.480 14 G HA2 -0.159 3.774 3.960 -0.046 0.000 0.216 14 G HA3 -0.159 3.774 3.960 -0.046 0.000 0.216 14 G C -0.281 174.660 174.900 0.067 0.000 1.200 14 G CA 1.297 46.441 45.100 0.074 0.000 0.782 14 G HN 0.439 nan 8.290 nan 0.000 0.554 15 P HA -0.090 nan 4.420 nan 0.000 0.216 15 P C 2.249 179.565 177.300 0.026 0.000 1.153 15 P CA 2.179 65.301 63.100 0.037 0.000 0.858 15 P CB -0.176 31.519 31.700 -0.008 0.000 0.789 16 A N -0.247 122.592 122.820 0.031 0.000 1.902 16 A HA -0.131 4.162 4.320 -0.046 0.000 0.217 16 A C 2.316 179.896 177.584 -0.005 0.000 1.181 16 A CA 2.206 54.264 52.037 0.034 0.000 0.623 16 A CB -1.613 17.458 19.000 0.118 0.000 0.818 16 A HN 0.192 nan 8.150 nan 0.000 0.443 17 A N -0.493 122.316 122.820 -0.019 0.000 1.858 17 A HA -0.017 4.276 4.320 -0.046 0.000 0.216 17 A C 2.243 179.811 177.584 -0.028 0.000 1.190 17 A CA 1.881 53.887 52.037 -0.051 0.000 0.617 17 A CB -1.090 17.880 19.000 -0.050 0.000 0.827 17 A HN 0.426 nan 8.150 nan 0.000 0.443 18 V N 0.252 120.180 119.914 0.023 0.000 2.287 18 V HA -0.310 3.782 4.120 -0.046 0.000 0.248 18 V C 2.601 178.708 176.094 0.021 0.000 1.053 18 V CA 2.599 64.931 62.300 0.054 0.000 1.027 18 V CB -0.898 31.008 31.823 0.139 0.000 0.646 18 V HN 0.819 nan 8.190 nan 0.000 0.447 19 E N 0.821 121.025 120.200 0.007 0.000 2.058 19 E HA -0.227 4.095 4.350 -0.046 0.000 0.194 19 E C 2.084 178.684 176.600 -0.000 0.000 0.997 19 E CA 1.934 58.331 56.400 -0.005 0.000 0.801 19 E CB -0.458 29.238 29.700 -0.008 0.000 0.746 19 E HN 0.524 nan 8.360 nan 0.000 0.450 20 A N 0.191 123.006 122.820 -0.009 0.000 1.897 20 A HA -0.062 4.230 4.320 -0.046 0.000 0.215 20 A C 2.094 179.678 177.584 0.000 0.000 1.181 20 A CA 1.086 53.118 52.037 -0.009 0.000 0.620 20 A CB -0.509 18.473 19.000 -0.030 0.000 0.821 20 A HN 0.336 nan 8.150 nan 0.000 0.443 21 L N -0.558 120.641 121.223 -0.040 0.000 2.005 21 L HA -0.102 4.210 4.340 -0.046 0.000 0.207 21 L C 2.687 179.632 176.870 0.125 0.000 1.072 21 L CA 2.392 57.191 54.840 -0.067 0.000 0.744 21 L CB -1.690 40.227 42.059 -0.237 0.000 0.895 21 L HN 0.368 nan 8.230 nan 0.000 0.433 22 T N -1.540 113.063 114.554 0.082 0.000 2.788 22 T HA -0.232 4.091 4.350 -0.046 0.000 0.268 22 T C 1.832 176.577 174.700 0.076 0.000 1.044 22 T CA 1.351 63.505 62.100 0.090 0.000 1.139 22 T CB 0.106 69.001 68.868 0.046 0.000 0.867 22 T HN 0.208 nan 8.240 nan 0.000 0.454 23 Q N 0.627 120.462 119.800 0.058 0.000 2.297 23 Q HA -0.010 4.303 4.340 -0.046 0.000 0.204 23 Q C 1.323 177.361 176.000 0.063 0.000 0.962 23 Q CA 1.141 56.970 55.803 0.044 0.000 0.879 23 Q CB -0.117 28.637 28.738 0.027 0.000 0.947 23 Q HN 0.348 nan 8.270 nan 0.000 0.462 24 D N -1.917 118.551 120.400 0.112 0.000 2.328 24 D HA 0.207 4.820 4.640 -0.046 0.000 0.221 24 D C 0.522 176.889 176.300 0.112 0.000 1.072 24 D CA 0.826 54.908 54.000 0.137 0.000 0.850 24 D CB 0.341 41.279 40.800 0.229 0.000 0.922 24 D HN 0.372 nan 8.370 nan 0.000 0.516 25 G N -0.613 108.244 108.800 0.095 0.000 2.179 25 G HA2 -0.277 3.656 3.960 -0.046 0.000 0.220 25 G HA3 -0.277 3.656 3.960 -0.046 0.000 0.220 25 G C -0.042 174.858 174.900 -0.000 0.000 0.990 25 G CA -0.377 44.731 45.100 0.013 0.000 0.646 25 G HN 0.277 nan 8.290 nan 0.000 0.517 26 Y N 1.546 121.849 120.300 0.006 0.000 2.336 26 Y HA 0.517 5.040 4.550 -0.045 0.000 0.331 26 Y C 1.316 177.224 175.900 0.014 0.000 1.211 26 Y CA 0.524 58.630 58.100 0.010 0.000 1.346 26 Y CB 1.056 39.523 38.460 0.011 0.000 1.271 26 Y HN 0.009 nan 8.280 nan 0.000 0.538 27 T N 3.620 118.284 114.554 0.183 0.000 2.749 27 T HA 0.370 4.693 4.350 -0.046 0.000 0.295 27 T C -0.627 174.160 174.700 0.144 0.000 0.936 27 T CA -0.529 61.642 62.100 0.117 0.000 1.060 27 T CB 0.061 68.976 68.868 0.078 0.000 0.904 27 T HN 0.301 nan 8.240 nan 0.000 0.500 28 V N 5.320 125.301 119.914 0.113 0.000 2.313 28 V HA 0.267 4.360 4.120 -0.046 0.000 0.278 28 V C 0.304 176.444 176.094 0.077 0.000 1.017 28 V CA -0.847 61.512 62.300 0.098 0.000 0.823 28 V CB 1.270 33.150 31.823 0.095 0.000 1.010 28 V HN 0.656 nan 8.190 nan 0.000 0.443 29 V N 4.424 124.366 119.914 0.048 0.000 2.555 29 V HA 0.222 4.315 4.120 -0.046 0.000 0.286 29 V C 0.256 176.385 176.094 0.058 0.000 1.044 29 V CA -0.014 62.289 62.300 0.006 0.000 1.026 29 V CB 1.022 32.843 31.823 -0.004 0.000 0.981 29 V HN 0.992 nan 8.190 nan 0.000 0.480 30 C N 5.221 124.559 119.300 0.064 0.000 2.507 30 C HA 0.525 4.957 4.460 -0.046 0.000 0.319 30 C C -0.082 175.037 174.990 0.215 0.000 1.208 30 C CA -0.800 58.287 59.018 0.115 0.000 1.619 30 C CB 1.007 28.780 27.740 0.055 0.000 2.230 30 C HN 0.960 nan 8.230 nan 0.000 0.492 31 H N 1.606 120.706 119.070 0.050 0.000 2.499 31 H HA 0.674 5.202 4.556 -0.046 0.000 0.340 31 H C -1.625 173.491 175.328 -0.353 0.000 1.148 31 H CA 0.122 56.158 56.048 -0.019 0.000 1.215 31 H CB 1.924 31.666 29.762 -0.032 0.000 1.529 31 H HN 0.880 nan 8.280 nan 0.000 0.510 32 D N 1.820 121.284 120.400 -1.561 0.000 2.734 32 D HA 0.294 4.906 4.640 -0.046 0.000 0.224 32 D C 0.211 175.962 176.300 -0.915 0.000 1.222 32 D CA 0.090 53.261 54.000 -1.383 0.000 0.761 32 D CB 1.229 40.918 40.800 -1.851 0.000 1.569 32 D HN 0.584 nan 8.370 nan 0.000 0.477 33 A N 1.611 124.168 122.820 -0.438 0.000 2.024 33 A HA -0.103 4.190 4.320 -0.046 0.000 0.220 33 A C 1.939 179.461 177.584 -0.103 0.000 1.164 33 A CA 2.037 53.987 52.037 -0.146 0.000 0.643 33 A CB -0.614 18.382 19.000 -0.008 0.000 0.806 33 A HN 0.627 nan 8.150 nan 0.000 0.451 34 S N -1.328 114.269 115.700 -0.172 0.000 2.522 34 S HA 0.064 4.507 4.470 -0.046 0.000 0.227 34 S C 1.475 176.154 174.600 0.131 0.000 0.986 34 S CA 0.328 58.514 58.200 -0.023 0.000 0.929 34 S CB -0.833 62.367 63.200 -0.001 0.000 0.769 34 S HN 0.561 nan 8.310 nan 0.000 0.529 35 F N 1.427 121.329 119.950 -0.080 0.000 2.748 35 F HA 0.204 4.704 4.527 -0.045 0.000 0.299 35 F C 2.628 178.412 175.800 -0.026 0.000 1.154 35 F CA -0.046 57.907 58.000 -0.078 0.000 1.446 35 F CB -0.142 38.771 39.000 -0.146 0.000 1.112 35 F HN 0.361 nan 8.300 nan 0.000 0.584 36 A N -0.737 122.179 122.820 0.161 0.000 2.070 36 A HA -0.196 4.097 4.320 -0.046 0.000 0.220 36 A C 0.993 178.635 177.584 0.097 0.000 1.159 36 A CA 0.948 53.053 52.037 0.113 0.000 0.656 36 A CB -0.451 18.600 19.000 0.084 0.000 0.800 36 A HN 0.209 nan 8.150 nan 0.000 0.453 37 D N -0.325 120.139 120.400 0.107 0.000 2.295 37 D HA 0.472 5.085 4.640 -0.046 0.000 0.248 37 D C 1.187 177.530 176.300 0.072 0.000 1.154 37 D CA 0.480 54.529 54.000 0.082 0.000 0.857 37 D CB 1.493 42.343 40.800 0.083 0.000 1.117 37 D HN 0.097 nan 8.370 nan 0.000 0.468 38 A N 4.211 127.059 122.820 0.046 0.000 1.940 38 A HA -0.112 4.181 4.320 -0.046 0.000 0.219 38 A C 2.091 179.686 177.584 0.018 0.000 1.176 38 A CA 1.905 53.956 52.037 0.024 0.000 0.631 38 A CB -0.490 18.523 19.000 0.021 0.000 0.814 38 A HN 0.674 nan 8.150 nan 0.000 0.446 39 A N -0.381 122.458 122.820 0.032 0.000 1.902 39 A HA -0.144 4.149 4.320 -0.046 0.000 0.217 39 A C 1.926 179.537 177.584 0.045 0.000 1.181 39 A CA 1.638 53.694 52.037 0.032 0.000 0.623 39 A CB -0.388 18.633 19.000 0.034 0.000 0.818 39 A HN 0.481 nan 8.150 nan 0.000 0.443 40 E N 0.063 120.308 120.200 0.074 0.000 2.106 40 E HA -0.147 4.176 4.350 -0.046 0.000 0.192 40 E C 2.187 178.838 176.600 0.085 0.000 0.984 40 E CA 0.878 57.355 56.400 0.128 0.000 0.806 40 E CB -0.335 29.488 29.700 0.205 0.000 0.750 40 E HN 0.632 nan 8.360 nan 0.000 0.458 41 R N 0.647 121.121 120.500 -0.043 0.000 2.092 41 R HA -0.080 4.232 4.340 -0.046 0.000 0.231 41 R C 2.433 178.651 176.300 -0.137 0.000 1.119 41 R CA 0.967 56.886 56.100 -0.301 0.000 0.970 41 R CB -0.238 29.883 30.300 -0.299 0.000 0.864 41 R HN 0.209 nan 8.270 nan 0.000 0.440 42 Q N 0.831 120.602 119.800 -0.049 0.000 2.172 42 Q HA -0.156 4.157 4.340 -0.046 0.000 0.200 42 Q C 2.395 178.399 176.000 0.006 0.000 0.964 42 Q CA 1.668 57.459 55.803 -0.021 0.000 0.855 42 Q CB 0.101 28.834 28.738 -0.008 0.000 0.918 42 Q HN 0.327 nan 8.270 nan 0.000 0.444 43 R N 0.070 120.591 120.500 0.035 0.000 2.115 43 R HA -0.120 4.193 4.340 -0.046 0.000 0.226 43 R C 1.728 178.068 176.300 0.067 0.000 1.100 43 R CA 1.340 57.468 56.100 0.047 0.000 0.980 43 R CB -1.487 28.853 30.300 0.066 0.000 0.875 43 R HN 0.465 nan 8.270 nan 0.000 0.445 44 F N 1.697 121.617 119.950 -0.050 0.000 2.128 44 F HA -0.037 4.462 4.527 -0.046 0.000 0.295 44 F C 2.172 177.933 175.800 -0.065 0.000 1.100 44 F CA 1.914 59.894 58.000 -0.034 0.000 1.260 44 F CB 0.104 39.079 39.000 -0.041 0.000 1.009 44 F HN 0.346 nan 8.300 nan 0.000 0.476 45 E N 0.003 120.255 120.200 0.087 0.000 2.110 45 E HA -0.203 4.120 4.350 -0.046 0.000 0.193 45 E C 2.475 179.033 176.600 -0.070 0.000 0.988 45 E CA 1.179 57.583 56.400 0.007 0.000 0.804 45 E CB -0.429 29.276 29.700 0.007 0.000 0.745 45 E HN 0.632 nan 8.360 nan 0.000 0.458 46 S N 1.100 116.764 115.700 -0.060 0.000 2.368 46 S HA -0.154 4.289 4.470 -0.046 0.000 0.224 46 S C 2.103 176.644 174.600 -0.097 0.000 1.029 46 S CA 1.661 59.824 58.200 -0.061 0.000 0.988 46 S CB -0.568 62.611 63.200 -0.036 0.000 0.838 46 S HN 0.328 nan 8.310 nan 0.000 0.462 47 E N 0.934 121.047 120.200 -0.145 0.000 2.435 47 E HA 0.077 4.399 4.350 -0.046 0.000 0.195 47 E C 0.523 176.972 176.600 -0.253 0.000 1.029 47 E CA 0.378 56.671 56.400 -0.178 0.000 0.865 47 E CB -0.307 29.283 29.700 -0.184 0.000 0.833 47 E HN 0.679 nan 8.360 nan 0.000 0.510 48 N N 1.400 119.904 118.700 -0.326 0.000 2.791 48 N HA 0.188 4.901 4.740 -0.046 0.000 0.265 48 N C -3.008 172.399 175.510 -0.172 0.000 1.580 48 N CA -1.251 51.601 53.050 -0.330 0.000 0.809 48 N CB 1.851 39.936 38.487 -0.670 0.000 1.178 48 N HN 0.177 nan 8.380 nan 0.000 0.499 49 P HA -0.001 nan 4.420 nan 0.000 0.265 49 P C 0.990 178.272 177.300 -0.029 0.000 1.187 49 P CA 1.020 64.088 63.100 -0.055 0.000 0.766 49 P CB 0.702 32.376 31.700 -0.043 0.000 0.820 50 G N 1.019 109.816 108.800 -0.006 0.000 2.175 50 G HA2 -0.169 3.763 3.960 -0.046 0.000 0.244 50 G HA3 -0.169 3.763 3.960 -0.046 0.000 0.244 50 G C 0.167 175.091 174.900 0.040 0.000 0.982 50 G CA 0.312 45.423 45.100 0.019 0.000 0.641 50 G HN 0.917 nan 8.290 nan 0.000 0.527 51 T N -1.300 113.279 114.554 0.042 0.000 2.932 51 T HA 0.801 5.123 4.350 -0.046 0.000 0.289 51 T C -0.320 174.405 174.700 0.040 0.000 1.039 51 T CA -0.926 61.231 62.100 0.095 0.000 1.024 51 T CB 2.750 71.774 68.868 0.259 0.000 1.090 51 T HN 0.609 nan 8.240 nan 0.000 0.496 52 I N 1.279 121.840 120.570 -0.016 0.000 2.499 52 I HA 0.580 4.723 4.170 -0.046 0.000 0.288 52 I C -0.052 175.955 176.117 -0.183 0.000 1.048 52 I CA -1.320 59.886 61.300 -0.156 0.000 1.062 52 I CB 1.894 39.666 38.000 -0.379 0.000 1.238 52 I HN 0.943 nan 8.210 nan 0.000 0.426 53 A N 7.623 130.276 122.820 -0.278 0.000 2.274 53 A HA 0.775 5.068 4.320 -0.046 0.000 0.309 53 A C -0.533 176.868 177.584 -0.305 0.000 1.226 53 A CA -0.412 51.293 52.037 -0.553 0.000 0.853 53 A CB 0.553 18.783 19.000 -1.284 0.000 1.146 53 A HN 0.695 nan 8.150 nan 0.000 0.518 54 L N 2.042 123.224 121.223 -0.069 0.000 2.357 54 L HA 0.468 4.781 4.340 -0.046 0.000 0.273 54 L C 1.479 178.435 176.870 0.143 0.000 1.080 54 L CA -0.335 54.550 54.840 0.075 0.000 0.803 54 L CB 1.582 43.736 42.059 0.157 0.000 1.174 54 L HN 0.844 nan 8.230 nan 0.000 0.443 55 A N 1.255 124.148 122.820 0.121 0.000 1.984 55 A HA -0.019 4.274 4.320 -0.046 0.000 0.214 55 A C 0.937 178.617 177.584 0.159 0.000 1.173 55 A CA 0.229 52.345 52.037 0.132 0.000 0.673 55 A CB -0.195 18.858 19.000 0.088 0.000 0.830 55 A HN 0.749 nan 8.150 nan 0.000 0.453 56 E N 0.399 120.693 120.200 0.155 0.000 2.502 56 E HA 0.001 4.323 4.350 -0.046 0.000 0.261 56 E C 0.557 177.288 176.600 0.219 0.000 0.974 56 E CA 0.483 56.972 56.400 0.149 0.000 0.936 56 E CB 0.380 30.148 29.700 0.114 0.000 0.926 56 E HN 0.352 nan 8.360 nan 0.000 0.459 57 Q N 2.747 122.653 119.800 0.177 0.000 2.280 57 Q HA 0.130 4.442 4.340 -0.046 0.000 0.228 57 Q C -0.398 175.697 176.000 0.158 0.000 0.857 57 Q CA 0.240 56.184 55.803 0.235 0.000 0.939 57 Q CB 0.502 29.354 28.738 0.191 0.000 1.114 57 Q HN 0.417 nan 8.270 nan 0.000 0.514 58 K N 2.667 123.098 120.400 0.051 0.000 2.234 58 K HA 0.162 4.455 4.320 -0.046 0.000 0.282 58 K C -1.747 174.733 176.600 -0.201 0.000 1.039 58 K CA -1.584 54.678 56.287 -0.043 0.000 0.928 58 K CB 1.497 33.976 32.500 -0.035 0.000 1.039 58 K HN -0.166 nan 8.250 nan 0.000 0.470 59 P HA -0.205 nan 4.420 nan 0.000 0.216 59 P C 0.256 177.304 177.300 -0.419 0.000 1.153 59 P CA 1.620 64.229 63.100 -0.818 0.000 0.858 59 P CB 0.273 31.049 31.700 -1.541 0.000 0.789 60 E N -0.661 119.377 120.200 -0.269 0.000 2.511 60 E HA -0.015 4.308 4.350 -0.046 0.000 0.196 60 E C 1.750 178.290 176.600 -0.100 0.000 1.066 60 E CA 0.503 56.811 56.400 -0.154 0.000 0.871 60 E CB -0.518 29.117 29.700 -0.109 0.000 0.863 60 E HN 0.302 nan 8.360 nan 0.000 0.520 61 R N -0.067 120.375 120.500 -0.097 0.000 2.437 61 R HA 0.305 4.617 4.340 -0.046 0.000 0.257 61 R C 1.402 177.687 176.300 -0.025 0.000 0.927 61 R CA -0.101 55.972 56.100 -0.045 0.000 1.078 61 R CB 0.212 30.498 30.300 -0.023 0.000 1.161 61 R HN 0.161 nan 8.270 nan 0.000 0.529 62 L N -0.153 121.040 121.223 -0.050 0.000 2.093 62 L HA -0.112 4.200 4.340 -0.046 0.000 0.208 62 L C 2.074 178.951 176.870 0.013 0.000 1.085 62 L CA 1.012 55.844 54.840 -0.013 0.000 0.755 62 L CB -0.470 41.555 42.059 -0.057 0.000 0.904 62 L HN -0.018 nan 8.230 nan 0.000 0.435 63 V N -0.115 119.795 119.914 -0.007 0.000 2.343 63 V HA -0.283 3.809 4.120 -0.046 0.000 0.247 63 V C 2.162 178.270 176.094 0.024 0.000 1.051 63 V CA 1.894 64.201 62.300 0.011 0.000 1.036 63 V CB -0.485 31.337 31.823 -0.001 0.000 0.654 63 V HN 0.433 nan 8.190 nan 0.000 0.451 64 D N 0.213 120.621 120.400 0.013 0.000 2.144 64 D HA -0.095 4.518 4.640 -0.046 0.000 0.200 64 D C 2.240 178.556 176.300 0.028 0.000 0.978 64 D CA 1.555 55.563 54.000 0.014 0.000 0.833 64 D CB -0.175 40.627 40.800 0.003 0.000 0.961 64 D HN 0.438 nan 8.370 nan 0.000 0.470 65 A N 0.476 123.324 122.820 0.046 0.000 1.902 65 A HA -0.157 4.136 4.320 -0.046 0.000 0.217 65 A C 2.366 180.039 177.584 0.148 0.000 1.181 65 A CA 2.005 54.091 52.037 0.082 0.000 0.623 65 A CB -0.805 18.256 19.000 0.101 0.000 0.818 65 A HN 0.202 nan 8.150 nan 0.000 0.443 66 T N 0.303 114.944 114.554 0.145 0.000 2.777 66 T HA -0.048 4.274 4.350 -0.046 0.000 0.266 66 T C 1.534 176.338 174.700 0.174 0.000 1.040 66 T CA 1.043 63.264 62.100 0.202 0.000 1.141 66 T CB -0.220 68.719 68.868 0.118 0.000 0.868 66 T HN 0.174 nan 8.240 nan 0.000 0.444 67 L N 1.686 122.959 121.223 0.082 0.000 2.549 67 L HA 0.029 4.342 4.340 -0.046 0.000 0.230 67 L C 2.210 179.076 176.870 -0.006 0.000 1.162 67 L CA 1.301 56.167 54.840 0.044 0.000 0.834 67 L CB -1.217 40.856 42.059 0.024 0.000 0.947 67 L HN 0.256 nan 8.230 nan 0.000 0.452 68 Q N -1.220 118.540 119.800 -0.067 0.000 2.369 68 Q HA -0.052 4.261 4.340 -0.046 0.000 0.206 68 Q C 1.311 177.099 176.000 -0.353 0.000 0.963 68 Q CA 0.895 56.562 55.803 -0.226 0.000 0.894 68 Q CB -0.066 28.475 28.738 -0.329 0.000 0.965 68 Q HN 0.620 nan 8.270 nan 0.000 0.475 69 H N -1.375 117.707 119.070 0.020 0.000 2.594 69 H HA 0.503 5.032 4.556 -0.046 0.000 0.279 69 H C 0.616 175.958 175.328 0.023 0.000 1.042 69 H CA 0.621 56.682 56.048 0.022 0.000 1.177 69 H CB 1.172 30.951 29.762 0.028 0.000 1.524 69 H HN 0.133 nan 8.280 nan 0.000 0.537 70 G N 0.396 109.251 108.800 0.092 0.000 2.495 70 G HA2 0.103 4.035 3.960 -0.046 0.000 0.294 70 G HA3 0.103 4.035 3.960 -0.046 0.000 0.294 70 G C -0.329 174.594 174.900 0.039 0.000 1.397 70 G CA -0.481 44.658 45.100 0.066 0.000 0.790 70 G HN 0.006 nan 8.290 nan 0.000 0.486 71 E N -0.861 119.357 120.200 0.030 0.000 2.385 71 E HA 0.538 4.861 4.350 -0.046 0.000 0.194 71 E C 0.846 177.461 176.600 0.025 0.000 1.013 71 E CA 1.273 57.685 56.400 0.020 0.000 0.866 71 E CB 0.432 30.141 29.700 0.014 0.000 0.832 71 E HN 1.025 nan 8.360 nan 0.000 0.500 72 A N -0.444 122.396 122.820 0.034 0.000 2.610 72 A HA 0.585 4.878 4.320 -0.046 0.000 0.291 72 A C -1.443 176.173 177.584 0.053 0.000 1.086 72 A CA -0.761 51.298 52.037 0.037 0.000 0.677 72 A CB 0.913 19.931 19.000 0.029 0.000 1.278 72 A HN 0.084 nan 8.150 nan 0.000 0.414 73 I N 1.855 122.458 120.570 0.055 0.000 2.354 73 I HA 0.212 4.355 4.170 -0.046 0.000 0.286 73 I C 0.809 176.973 176.117 0.079 0.000 1.007 73 I CA -0.301 61.041 61.300 0.070 0.000 1.167 73 I CB 1.628 39.661 38.000 0.055 0.000 1.320 73 I HN 0.985 nan 8.210 nan 0.000 0.458 74 D N 4.005 124.476 120.400 0.118 0.000 2.123 74 D HA -0.056 4.556 4.640 -0.046 0.000 0.200 74 D C 0.146 176.523 176.300 0.129 0.000 0.976 74 D CA 1.267 55.351 54.000 0.140 0.000 0.831 74 D CB 0.677 41.615 40.800 0.232 0.000 0.974 74 D HN 0.447 nan 8.370 nan 0.000 0.469 75 T N 0.218 114.841 114.554 0.115 0.000 2.933 75 T HA 0.544 4.867 4.350 -0.046 0.000 0.305 75 T C -0.424 174.265 174.700 -0.019 0.000 1.092 75 T CA -0.584 61.532 62.100 0.027 0.000 1.008 75 T CB 2.382 71.209 68.868 -0.069 0.000 1.102 75 T HN -0.057 nan 8.240 nan 0.000 0.469 76 I N 2.090 122.634 120.570 -0.043 0.000 2.498 76 I HA 0.540 4.683 4.170 -0.046 0.000 0.290 76 I C -0.851 175.193 176.117 -0.121 0.000 1.032 76 I CA -1.148 60.109 61.300 -0.072 0.000 1.073 76 I CB 2.252 40.201 38.000 -0.084 0.000 1.251 76 I HN 0.258 nan 8.210 nan 0.000 0.426 77 V N 4.410 124.260 119.914 -0.107 0.000 2.326 77 V HA 0.198 4.290 4.120 -0.046 0.000 0.281 77 V C 0.259 176.302 176.094 -0.084 0.000 1.015 77 V CA -0.446 61.787 62.300 -0.111 0.000 0.823 77 V CB 1.488 33.266 31.823 -0.076 0.000 1.009 77 V HN 0.776 nan 8.190 nan 0.000 0.436 78 S N 4.289 119.878 115.700 -0.185 0.000 3.036 78 S HA 0.150 4.593 4.470 -0.046 0.000 0.301 78 S C 0.570 175.251 174.600 0.135 0.000 1.205 78 S CA -0.473 57.691 58.200 -0.060 0.000 0.999 78 S CB -0.612 62.400 63.200 -0.314 0.000 1.337 78 S HN 0.772 nan 8.310 nan 0.000 0.515 79 N N 4.466 123.293 118.700 0.211 0.000 3.331 79 N HA 0.073 4.786 4.740 -0.046 0.000 0.303 79 N C -0.825 174.998 175.510 0.523 0.000 1.326 79 N CA -0.392 52.846 53.050 0.314 0.000 1.207 79 N CB 0.045 38.675 38.487 0.240 0.000 1.477 79 N HN 0.507 nan 8.380 nan 0.000 0.541 80 D N 1.599 122.281 120.400 0.471 0.000 2.390 80 D HA 0.047 4.660 4.640 -0.046 0.000 0.249 80 D C -0.101 176.401 176.300 0.337 0.000 1.144 80 D CA 0.553 54.754 54.000 0.335 0.000 0.880 80 D CB 0.625 41.588 40.800 0.271 0.000 1.182 80 D HN 0.560 nan 8.370 nan 0.000 0.451 81 Y N -0.260 119.941 120.300 -0.166 0.000 2.689 81 Y HA 0.655 5.177 4.550 -0.047 0.000 0.333 81 Y C -1.985 173.781 175.900 -0.223 0.000 1.190 81 Y CA -1.445 56.537 58.100 -0.196 0.000 1.063 81 Y CB 1.249 39.508 38.460 -0.335 0.000 1.294 81 Y HN 0.188 nan 8.280 nan 0.000 0.466 82 I N 3.856 124.287 120.570 -0.231 0.000 2.534 82 I HA 0.535 4.677 4.170 -0.046 0.000 0.288 82 I C -2.687 173.373 176.117 -0.095 0.000 1.077 82 I CA -3.303 57.797 61.300 -0.333 0.000 1.051 82 I CB 2.280 40.240 38.000 -0.066 0.000 1.234 82 I HN 0.542 nan 8.210 nan 0.000 0.425 83 P HA 0.046 nan 4.420 nan 0.000 0.266 83 P C -0.674 176.603 177.300 -0.039 0.000 1.195 83 P CA -0.169 62.925 63.100 -0.009 0.000 0.768 83 P CB 0.560 32.234 31.700 -0.044 0.000 0.838 84 R N 4.245 124.706 120.500 -0.064 0.000 2.543 84 R HA 0.197 4.509 4.340 -0.046 0.000 0.277 84 R C -1.053 175.210 176.300 -0.062 0.000 1.074 84 R CA -1.061 55.002 56.100 -0.062 0.000 1.076 84 R CB 0.073 30.311 30.300 -0.102 0.000 0.993 84 R HN 0.412 nan 8.270 nan 0.000 0.459 85 P HA 0.082 nan 4.420 nan 0.000 0.254 85 P C 0.420 177.675 177.300 -0.075 0.000 1.494 85 P CA 0.155 63.211 63.100 -0.074 0.000 0.961 85 P CB 0.407 32.061 31.700 -0.076 0.000 1.493 86 M N 1.017 120.579 119.600 -0.064 0.000 2.267 86 M HA -0.163 4.289 4.480 -0.046 0.000 0.263 86 M C 1.913 178.162 176.300 -0.085 0.000 1.063 86 M CA 1.584 56.850 55.300 -0.058 0.000 1.090 86 M CB -0.632 31.939 32.600 -0.049 0.000 1.392 86 M HN 0.113 nan 8.290 nan 0.000 0.422 87 N N 0.842 119.437 118.700 -0.174 0.000 2.272 87 N HA -0.209 4.504 4.740 -0.046 0.000 0.185 87 N C 1.138 176.472 175.510 -0.293 0.000 1.014 87 N CA 1.276 54.047 53.050 -0.465 0.000 0.870 87 N CB -0.559 37.378 38.487 -0.917 0.000 0.975 87 N HN 0.445 nan 8.380 nan 0.000 0.433 88 R N 0.137 120.545 120.500 -0.153 0.000 2.426 88 R HA 0.318 4.630 4.340 -0.046 0.000 0.263 88 R C 0.034 176.331 176.300 -0.005 0.000 0.961 88 R CA -0.371 55.705 56.100 -0.040 0.000 1.086 88 R CB 0.109 30.371 30.300 -0.062 0.000 1.186 88 R HN 0.196 nan 8.270 nan 0.000 0.537 89 L N 3.664 124.879 121.223 -0.013 0.000 2.540 89 L HA 0.041 4.353 4.340 -0.046 0.000 0.276 89 L C -1.674 175.211 176.870 0.025 0.000 1.212 89 L CA -1.037 53.806 54.840 0.005 0.000 0.893 89 L CB 0.288 42.351 42.059 0.007 0.000 1.138 89 L HN -0.071 nan 8.230 nan 0.000 0.491 90 P HA 0.155 nan 4.420 nan 0.000 0.282 90 P C 0.594 177.913 177.300 0.032 0.000 1.287 90 P CA -0.560 62.561 63.100 0.034 0.000 0.792 90 P CB 1.230 32.949 31.700 0.031 0.000 1.163 91 L N -1.194 120.049 121.223 0.033 0.000 2.049 91 L HA 0.041 4.353 4.340 -0.046 0.000 0.203 91 L C 1.421 178.308 176.870 0.028 0.000 1.074 91 L CA 1.174 56.034 54.840 0.034 0.000 0.749 91 L CB -0.667 41.412 42.059 0.033 0.000 0.907 91 L HN 0.384 nan 8.230 nan 0.000 0.439 92 E N 0.001 120.215 120.200 0.024 0.000 2.384 92 E HA 0.142 4.464 4.350 -0.046 0.000 0.266 92 E C 0.868 177.478 176.600 0.017 0.000 1.012 92 E CA 0.618 57.030 56.400 0.019 0.000 0.901 92 E CB 0.623 30.333 29.700 0.017 0.000 0.967 92 E HN 0.392 nan 8.360 nan 0.000 0.435 93 G N 3.220 112.030 108.800 0.015 0.000 2.253 93 G HA2 -0.291 3.641 3.960 -0.046 0.000 0.251 93 G HA3 -0.291 3.641 3.960 -0.046 0.000 0.251 93 G C 0.526 175.434 174.900 0.014 0.000 0.998 93 G CA 0.359 45.466 45.100 0.013 0.000 0.621 93 G HN 0.543 nan 8.290 nan 0.000 0.524 94 T N 2.537 117.102 114.554 0.018 0.000 2.834 94 T HA 0.500 4.823 4.350 -0.046 0.000 0.298 94 T C 1.024 175.738 174.700 0.023 0.000 0.966 94 T CA 0.555 62.667 62.100 0.021 0.000 1.141 94 T CB 1.236 70.120 68.868 0.028 0.000 0.905 94 T HN 1.210 nan 8.240 nan 0.000 0.535 95 S N 2.477 118.189 115.700 0.020 0.000 2.589 95 S HA 0.101 4.544 4.470 -0.046 0.000 0.265 95 S C 1.293 175.910 174.600 0.029 0.000 1.342 95 S CA -0.659 57.553 58.200 0.020 0.000 1.005 95 S CB 0.749 63.958 63.200 0.015 0.000 0.909 95 S HN 0.820 nan 8.310 nan 0.000 0.555 96 E N 1.016 121.231 120.200 0.025 0.000 2.106 96 E HA -0.117 4.205 4.350 -0.046 0.000 0.192 96 E C 2.174 178.795 176.600 0.036 0.000 0.984 96 E CA 1.030 57.448 56.400 0.030 0.000 0.806 96 E CB -0.522 29.190 29.700 0.019 0.000 0.750 96 E HN 0.838 nan 8.360 nan 0.000 0.458 97 A N 1.338 124.175 122.820 0.028 0.000 1.902 97 A HA -0.209 4.083 4.320 -0.046 0.000 0.217 97 A C 1.760 179.366 177.584 0.037 0.000 1.181 97 A CA 1.879 53.933 52.037 0.029 0.000 0.623 97 A CB -0.436 18.575 19.000 0.019 0.000 0.818 97 A HN 0.225 nan 8.150 nan 0.000 0.443 98 D N -0.201 120.219 120.400 0.033 0.000 2.178 98 D HA -0.061 4.551 4.640 -0.046 0.000 0.202 98 D C 1.772 178.108 176.300 0.061 0.000 0.974 98 D CA 0.876 54.896 54.000 0.033 0.000 0.841 98 D CB -0.302 40.511 40.800 0.021 0.000 0.953 98 D HN 0.517 nan 8.370 nan 0.000 0.478 99 I N 0.684 121.304 120.570 0.084 0.000 2.179 99 I HA -0.236 3.907 4.170 -0.046 0.000 0.242 99 I C 2.430 178.684 176.117 0.228 0.000 1.088 99 I CA 1.110 62.501 61.300 0.152 0.000 1.357 99 I CB -0.052 38.036 38.000 0.147 0.000 1.051 99 I HN -0.106 nan 8.210 nan 0.000 0.409 100 R N 0.062 120.653 120.500 0.151 0.000 2.075 100 R HA -0.203 4.109 4.340 -0.046 0.000 0.232 100 R C 2.301 178.696 176.300 0.159 0.000 1.126 100 R CA 1.293 57.486 56.100 0.154 0.000 0.963 100 R CB -0.436 29.908 30.300 0.074 0.000 0.858 100 R HN 0.462 nan 8.270 nan 0.000 0.435 101 Q N 0.599 120.455 119.800 0.095 0.000 2.124 101 Q HA -0.220 4.093 4.340 -0.046 0.000 0.202 101 Q C 2.064 178.088 176.000 0.040 0.000 0.977 101 Q CA 1.506 57.341 55.803 0.054 0.000 0.850 101 Q CB 0.023 28.768 28.738 0.011 0.000 0.901 101 Q HN 0.158 nan 8.270 nan 0.000 0.429 102 M N -0.204 119.421 119.600 0.042 0.000 2.065 102 M HA -0.169 4.284 4.480 -0.046 0.000 0.259 102 M C 1.476 177.730 176.300 -0.077 0.000 1.069 102 M CA 1.812 57.087 55.300 -0.042 0.000 1.110 102 M CB -0.422 32.122 32.600 -0.094 0.000 1.328 102 M HN 0.271 nan 8.290 nan 0.000 0.405 103 F N -0.333 119.623 119.950 0.009 0.000 2.186 103 F HA -0.143 4.356 4.527 -0.047 0.000 0.299 103 F C 2.420 178.240 175.800 0.034 0.000 1.090 103 F CA 1.574 59.582 58.000 0.013 0.000 1.307 103 F CB -0.601 38.405 39.000 0.009 0.000 1.019 103 F HN 0.218 nan 8.300 nan 0.000 0.489 104 E N 0.583 120.913 120.200 0.217 0.000 2.077 104 E HA -0.191 4.132 4.350 -0.046 0.000 0.193 104 E C 2.161 178.860 176.600 0.165 0.000 0.989 104 E CA 1.484 57.986 56.400 0.171 0.000 0.800 104 E CB -0.324 29.452 29.700 0.127 0.000 0.746 104 E HN 0.255 nan 8.360 nan 0.000 0.452 105 A N -0.304 122.552 122.820 0.059 0.000 1.930 105 A HA 0.025 4.317 4.320 -0.046 0.000 0.215 105 A C 1.945 179.519 177.584 -0.016 0.000 1.176 105 A CA 1.094 53.103 52.037 -0.047 0.000 0.632 105 A CB -0.192 18.680 19.000 -0.212 0.000 0.819 105 A HN 0.302 nan 8.150 nan 0.000 0.445 106 L N -1.321 119.900 121.223 -0.003 0.000 2.693 106 L HA 0.217 4.530 4.340 -0.046 0.000 0.235 106 L C 1.479 178.385 176.870 0.060 0.000 1.127 106 L CA 0.424 55.266 54.840 0.003 0.000 0.914 106 L CB 0.476 42.458 42.059 -0.128 0.000 1.193 106 L HN 0.265 nan 8.230 nan 0.000 0.502 107 S N -0.753 115.019 115.700 0.121 0.000 3.325 107 S HA 0.182 4.624 4.470 -0.046 0.000 0.254 107 S C 1.491 176.200 174.600 0.182 0.000 1.084 107 S CA -0.115 58.177 58.200 0.153 0.000 0.786 107 S CB 0.245 63.584 63.200 0.232 0.000 0.849 107 S HN 0.024 nan 8.310 nan 0.000 0.483 108 I N 1.943 122.635 120.570 0.204 0.000 2.406 108 I HA 0.098 4.240 4.170 -0.046 0.000 0.249 108 I C 1.872 178.096 176.117 0.177 0.000 1.122 108 I CA 0.760 62.156 61.300 0.161 0.000 1.431 108 I CB -0.620 37.459 38.000 0.132 0.000 1.087 108 I HN 0.239 nan 8.210 nan 0.000 0.424 109 F N 3.111 123.114 119.950 0.089 0.000 2.102 109 F HA -0.112 4.387 4.527 -0.047 0.000 0.298 109 F C -0.520 175.351 175.800 0.118 0.000 1.105 109 F CA 1.509 59.563 58.000 0.089 0.000 1.239 109 F CB -1.585 37.478 39.000 0.106 0.000 0.991 109 F HN 0.082 nan 8.300 nan 0.000 0.474 110 P HA -0.137 nan 4.420 nan 0.000 0.219 110 P C 2.100 179.584 177.300 0.307 0.000 1.150 110 P CA 1.683 65.065 63.100 0.469 0.000 0.814 110 P CB -0.154 31.889 31.700 0.571 0.000 0.787 111 I N -0.567 120.106 120.570 0.171 0.000 2.226 111 I HA -0.213 3.930 4.170 -0.046 0.000 0.245 111 I C 2.589 178.738 176.117 0.053 0.000 1.100 111 I CA 1.254 62.610 61.300 0.092 0.000 1.374 111 I CB -0.595 37.435 38.000 0.050 0.000 1.057 111 I HN -0.170 nan 8.210 nan 0.000 0.413 112 L N -0.157 121.064 121.223 -0.003 0.000 2.141 112 L HA -0.213 4.099 4.340 -0.046 0.000 0.209 112 L C 2.465 179.273 176.870 -0.104 0.000 1.094 112 L CA 1.003 55.795 54.840 -0.078 0.000 0.763 112 L CB -0.400 41.567 42.059 -0.154 0.000 0.908 112 L HN 0.345 nan 8.230 nan 0.000 0.437 113 L N -0.312 120.843 121.223 -0.113 0.000 1.973 113 L HA -0.252 4.060 4.340 -0.046 0.000 0.208 113 L C 2.578 179.453 176.870 0.007 0.000 1.073 113 L CA 1.431 56.214 54.840 -0.095 0.000 0.746 113 L CB -0.254 41.783 42.059 -0.037 0.000 0.891 113 L HN 0.245 nan 8.230 nan 0.000 0.433 114 L N -0.108 121.180 121.223 0.109 0.000 2.021 114 L HA -0.368 3.945 4.340 -0.046 0.000 0.215 114 L C 2.644 179.558 176.870 0.074 0.000 1.074 114 L CA 2.064 56.991 54.840 0.146 0.000 0.760 114 L CB -0.470 41.758 42.059 0.281 0.000 0.889 114 L HN 0.557 nan 8.230 nan 0.000 0.433 115 Q N -0.430 119.399 119.800 0.048 0.000 2.077 115 Q HA -0.264 4.049 4.340 -0.046 0.000 0.206 115 Q C 2.157 178.162 176.000 0.007 0.000 0.989 115 Q CA 2.641 58.456 55.803 0.020 0.000 0.853 115 Q CB -0.066 28.675 28.738 0.004 0.000 0.907 115 Q HN 0.676 nan 8.270 nan 0.000 0.418 116 S N -1.155 114.541 115.700 -0.007 0.000 2.515 116 S HA 0.074 4.517 4.470 -0.046 0.000 0.231 116 S C 1.641 176.239 174.600 -0.005 0.000 0.987 116 S CA 0.591 58.782 58.200 -0.015 0.000 0.936 116 S CB 0.218 63.395 63.200 -0.038 0.000 0.766 116 S HN 0.443 nan 8.310 nan 0.000 0.528 117 A N 1.071 123.895 122.820 0.007 0.000 2.169 117 A HA 0.438 4.731 4.320 -0.046 0.000 0.210 117 A C 1.874 179.470 177.584 0.020 0.000 1.168 117 A CA 0.039 52.084 52.037 0.013 0.000 0.813 117 A CB -0.467 18.544 19.000 0.017 0.000 0.861 117 A HN 0.529 nan 8.150 nan 0.000 0.481 118 I N 0.215 120.798 120.570 0.022 0.000 2.076 118 I HA -0.321 3.821 4.170 -0.046 0.000 0.237 118 I C 3.015 179.141 176.117 0.015 0.000 1.059 118 I CA 1.351 62.664 61.300 0.022 0.000 1.317 118 I CB -0.530 37.483 38.000 0.021 0.000 1.037 118 I HN 0.331 nan 8.210 nan 0.000 0.398 119 A N 1.493 124.320 122.820 0.010 0.000 1.873 119 A HA -0.168 4.125 4.320 -0.046 0.000 0.218 119 A C 0.275 177.865 177.584 0.010 0.000 1.193 119 A CA 2.354 54.396 52.037 0.008 0.000 0.629 119 A CB -2.153 16.849 19.000 0.005 0.000 0.826 119 A HN 0.362 nan 8.150 nan 0.000 0.447 120 P HA -0.064 nan 4.420 nan 0.000 0.220 120 P C 1.424 178.734 177.300 0.017 0.000 1.152 120 P CA 0.752 63.860 63.100 0.013 0.000 0.812 120 P CB -0.083 31.625 31.700 0.013 0.000 0.792 121 L N 0.290 121.524 121.223 0.019 0.000 2.056 121 L HA -0.030 4.283 4.340 -0.046 0.000 0.207 121 L C 3.111 179.994 176.870 0.021 0.000 1.078 121 L CA 1.676 56.530 54.840 0.023 0.000 0.749 121 L CB -1.272 40.803 42.059 0.026 0.000 0.901 121 L HN -0.123 nan 8.230 nan 0.000 0.433 122 R N -0.244 120.267 120.500 0.017 0.000 2.073 122 R HA -0.146 4.167 4.340 -0.046 0.000 0.234 122 R C 2.183 178.491 176.300 0.012 0.000 1.134 122 R CA 1.513 57.621 56.100 0.014 0.000 0.952 122 R CB -0.438 29.869 30.300 0.012 0.000 0.850 122 R HN 0.273 nan 8.270 nan 0.000 0.433 123 A N 0.676 123.503 122.820 0.011 0.000 2.024 123 A HA -0.086 4.207 4.320 -0.046 0.000 0.220 123 A C 2.246 179.836 177.584 0.011 0.000 1.164 123 A CA 1.683 53.726 52.037 0.009 0.000 0.643 123 A CB -0.672 18.333 19.000 0.008 0.000 0.806 123 A HN 0.590 nan 8.150 nan 0.000 0.451 124 A N -2.250 120.578 122.820 0.014 0.000 2.238 124 A HA 0.416 4.708 4.320 -0.046 0.000 0.208 124 A C 1.789 179.382 177.584 0.015 0.000 1.177 124 A CA 1.216 53.262 52.037 0.015 0.000 0.804 124 A CB -0.705 18.307 19.000 0.020 0.000 0.823 124 A HN 1.850 nan 8.150 nan 0.000 0.482 125 G N -2.902 105.907 108.800 0.015 0.000 2.176 125 G HA2 0.331 4.263 3.960 -0.046 0.000 0.232 125 G HA3 0.331 4.263 3.960 -0.046 0.000 0.232 125 G C 1.083 175.994 174.900 0.017 0.000 0.986 125 G CA 0.288 45.397 45.100 0.014 0.000 0.643 125 G HN 2.410 nan 8.290 nan 0.000 0.522 126 G N -1.585 107.227 108.800 0.021 0.000 2.357 126 G HA2 0.626 4.559 3.960 -0.046 0.000 0.643 126 G HA3 0.626 4.559 3.960 -0.046 0.000 0.643 126 G C -0.372 174.549 174.900 0.036 0.000 1.358 126 G CA 1.067 46.183 45.100 0.026 0.000 0.986 126 G HN 2.462 nan 8.290 nan 0.000 0.620 127 A N -0.940 121.907 122.820 0.044 0.000 2.457 127 A HA 0.974 5.266 4.320 -0.046 0.000 0.305 127 A C -0.369 177.261 177.584 0.077 0.000 1.110 127 A CA 0.471 52.544 52.037 0.060 0.000 0.616 127 A CB 0.717 19.750 19.000 0.054 0.000 1.371 127 A HN 2.110 nan 8.150 nan 0.000 0.525 128 S N -0.564 115.194 115.700 0.097 0.000 2.482 128 S HA 0.683 5.126 4.470 -0.046 0.000 0.303 128 S C -1.024 173.640 174.600 0.107 0.000 1.091 128 S CA -0.504 57.791 58.200 0.159 0.000 1.057 128 S CB 1.603 64.923 63.200 0.201 0.000 1.031 128 S HN 1.103 nan 8.310 nan 0.000 0.485 129 V N 3.782 123.774 119.914 0.130 0.000 2.443 129 V HA 0.480 4.572 4.120 -0.046 0.000 0.293 129 V C -0.835 175.314 176.094 0.091 0.000 1.021 129 V CA -0.504 61.799 62.300 0.005 0.000 0.848 129 V CB 1.121 32.927 31.823 -0.029 0.000 0.998 129 V HN 0.814 nan 8.190 nan 0.000 0.424 130 I N 5.221 125.778 120.570 -0.022 0.000 2.354 130 I HA 0.446 4.589 4.170 -0.046 0.000 0.286 130 I C -0.747 175.328 176.117 -0.070 0.000 1.007 130 I CA -0.189 61.166 61.300 0.090 0.000 1.167 130 I CB 1.010 39.025 38.000 0.025 0.000 1.320 130 I HN 0.382 nan 8.210 nan 0.000 0.458 131 F N 6.335 126.377 119.950 0.153 0.000 2.420 131 F HA 0.350 4.851 4.527 -0.043 0.000 0.352 131 F C 0.398 176.268 175.800 0.116 0.000 1.108 131 F CA -0.583 57.502 58.000 0.142 0.000 1.162 131 F CB 0.721 39.813 39.000 0.154 0.000 1.118 131 F HN 0.202 nan 8.300 nan 0.000 0.510 132 I N 3.745 124.461 120.570 0.242 0.000 2.301 132 I HA 0.162 4.305 4.170 -0.046 0.000 0.292 132 I C 0.792 177.115 176.117 0.343 0.000 1.046 132 I CA -0.163 61.226 61.300 0.148 0.000 1.282 132 I CB 0.229 38.219 38.000 -0.016 0.000 1.409 132 I HN 0.762 nan 8.210 nan 0.000 0.484 133 T N 2.266 117.012 114.554 0.319 0.000 2.090 133 T HA 0.543 4.865 4.350 -0.046 0.000 0.179 133 T C 0.414 175.344 174.700 0.383 0.000 0.687 133 T CA -0.340 61.960 62.100 0.334 0.000 1.523 133 T CB 1.304 70.346 68.868 0.289 0.000 3.135 133 T HN 0.474 nan 8.240 nan 0.000 0.403 134 S N -1.147 114.752 115.700 0.332 0.000 2.611 134 S HA 0.418 4.861 4.470 -0.046 0.000 0.270 134 S C 0.934 175.772 174.600 0.397 0.000 1.131 134 S CA 0.201 58.608 58.200 0.346 0.000 0.826 134 S CB 1.061 64.400 63.200 0.233 0.000 1.095 134 S HN 1.084 nan 8.310 nan 0.000 0.461 135 S N 1.313 117.245 115.700 0.387 0.000 2.419 135 S HA -0.117 4.326 4.470 -0.046 0.000 0.233 135 S C 1.866 176.636 174.600 0.284 0.000 1.016 135 S CA 1.782 60.249 58.200 0.445 0.000 0.974 135 S CB -1.184 62.267 63.200 0.418 0.000 0.786 135 S HN 1.535 nan 8.310 nan 0.000 0.492 136 V N -0.479 119.544 119.914 0.182 0.000 3.444 136 V HA 0.333 4.426 4.120 -0.046 0.000 0.271 136 V C 2.110 178.186 176.094 -0.031 0.000 1.188 136 V CA 1.005 63.339 62.300 0.057 0.000 1.168 136 V CB -1.564 30.284 31.823 0.042 0.000 0.810 136 V HN 0.485 nan 8.190 nan 0.000 0.500 137 G N -0.118 108.686 108.800 0.007 0.000 2.679 137 G HA2 -0.054 3.879 3.960 -0.046 0.000 0.212 137 G HA3 -0.054 3.879 3.960 -0.046 0.000 0.212 137 G C 1.410 176.111 174.900 -0.332 0.000 1.137 137 G CA 0.753 45.795 45.100 -0.096 0.000 0.787 137 G HN 0.531 nan 8.290 nan 0.000 0.534 138 K N -1.089 119.081 120.400 -0.383 0.000 2.567 138 K HA 0.350 4.642 4.320 -0.046 0.000 0.199 138 K C 0.777 177.238 176.600 -0.232 0.000 1.412 138 K CA 0.957 56.943 56.287 -0.501 0.000 1.020 138 K CB 0.620 32.489 32.500 -1.052 0.000 1.487 138 K HN 0.147 nan 8.250 nan 0.000 0.531 139 K N 2.597 122.925 120.400 -0.119 0.000 2.413 139 K HA 0.494 4.787 4.320 -0.046 0.000 0.257 139 K C -2.806 173.777 176.600 -0.030 0.000 0.946 139 K CA -2.105 54.144 56.287 -0.063 0.000 0.823 139 K CB 0.676 33.149 32.500 -0.046 0.000 1.109 139 K HN 0.058 nan 8.250 nan 0.000 0.427 140 P HA 0.365 nan 4.420 nan 0.000 0.270 140 P C -0.781 176.482 177.300 -0.063 0.000 1.223 140 P CA -0.318 62.752 63.100 -0.049 0.000 0.785 140 P CB 0.712 32.383 31.700 -0.048 0.000 0.923 141 L N 0.808 121.943 121.223 -0.147 0.000 2.408 141 L HA 0.406 4.718 4.340 -0.046 0.000 0.268 141 L C 1.499 178.171 176.870 -0.330 0.000 0.986 141 L CA -0.925 53.716 54.840 -0.331 0.000 0.820 141 L CB 1.941 43.575 42.059 -0.708 0.000 1.303 141 L HN 0.336 nan 8.230 nan 0.000 0.411 142 A N 2.447 125.123 122.820 -0.240 0.000 1.940 142 A HA -0.225 4.067 4.320 -0.046 0.000 0.219 142 A C 1.524 179.092 177.584 -0.026 0.000 1.176 142 A CA 1.925 53.918 52.037 -0.074 0.000 0.631 142 A CB -0.663 18.360 19.000 0.038 0.000 0.814 142 A HN 0.818 nan 8.150 nan 0.000 0.446 143 Y N -2.029 118.286 120.300 0.026 0.000 2.471 143 Y HA 0.365 4.891 4.550 -0.039 0.000 0.286 143 Y C 0.426 176.320 175.900 -0.009 0.000 1.188 143 Y CA 0.032 58.133 58.100 0.001 0.000 1.286 143 Y CB -0.993 37.458 38.460 -0.015 0.000 1.072 143 Y HN 0.289 nan 8.280 nan 0.000 0.517 144 N N 2.447 121.112 118.700 -0.057 0.000 2.696 144 N HA 0.171 4.884 4.740 -0.046 0.000 0.308 144 N C -2.262 173.260 175.510 0.019 0.000 1.915 144 N CA -1.222 51.842 53.050 0.023 0.000 0.906 144 N CB 0.806 39.309 38.487 0.027 0.000 1.284 144 N HN 0.151 nan 8.380 nan 0.000 0.488 145 P HA 0.008 nan 4.420 nan 0.000 0.245 145 P C 0.637 177.949 177.300 0.019 0.000 1.206 145 P CA 0.574 63.683 63.100 0.015 0.000 0.781 145 P CB 0.779 32.493 31.700 0.023 0.000 0.994 146 L N -2.664 118.573 121.223 0.024 0.000 2.586 146 L HA 0.142 4.455 4.340 -0.046 0.000 0.204 146 L C 2.651 179.468 176.870 -0.089 0.000 1.053 146 L CA 0.120 54.951 54.840 -0.014 0.000 0.856 146 L CB -0.744 41.327 42.059 0.019 0.000 1.192 146 L HN -0.207 nan 8.230 nan 0.000 0.484 147 Y N 1.280 121.489 120.300 -0.151 0.000 2.274 147 Y HA -0.170 4.353 4.550 -0.044 0.000 0.290 147 Y C 2.143 177.943 175.900 -0.166 0.000 1.145 147 Y CA 1.716 59.714 58.100 -0.171 0.000 1.203 147 Y CB -0.136 38.251 38.460 -0.122 0.000 0.984 147 Y HN 0.095 nan 8.280 nan 0.000 0.533 148 G N 0.168 108.923 108.800 -0.074 0.000 2.434 148 G HA2 -0.185 3.748 3.960 -0.046 0.000 0.214 148 G HA3 -0.185 3.748 3.960 -0.046 0.000 0.214 148 G C -0.546 174.248 174.900 -0.177 0.000 1.202 148 G CA 0.860 45.881 45.100 -0.132 0.000 0.788 148 G HN 0.314 nan 8.290 nan 0.000 0.539 149 P HA -0.148 nan 4.420 nan 0.000 0.216 149 P C 2.191 179.350 177.300 -0.235 0.000 1.154 149 P CA 2.287 65.326 63.100 -0.102 0.000 0.865 149 P CB -0.113 31.579 31.700 -0.012 0.000 0.789 150 A N -0.906 121.572 122.820 -0.570 0.000 1.929 150 A HA -0.156 4.136 4.320 -0.046 0.000 0.216 150 A C 2.193 179.585 177.584 -0.321 0.000 1.176 150 A CA 1.244 52.883 52.037 -0.664 0.000 0.628 150 A CB -0.690 17.794 19.000 -0.861 0.000 0.816 150 A HN 0.011 nan 8.150 nan 0.000 0.444 151 R N -0.380 119.913 120.500 -0.345 0.000 2.093 151 R HA 0.070 4.382 4.340 -0.046 0.000 0.224 151 R C 2.348 178.571 176.300 -0.129 0.000 1.101 151 R CA 1.220 57.175 56.100 -0.243 0.000 0.979 151 R CB -1.053 29.049 30.300 -0.330 0.000 0.877 151 R HN 0.496 nan 8.270 nan 0.000 0.441 152 A N 1.334 124.072 122.820 -0.137 0.000 1.972 152 A HA -0.052 4.241 4.320 -0.046 0.000 0.219 152 A C 2.339 179.881 177.584 -0.070 0.000 1.169 152 A CA 1.645 53.619 52.037 -0.106 0.000 0.635 152 A CB -0.418 18.524 19.000 -0.098 0.000 0.810 152 A HN 0.318 nan 8.150 nan 0.000 0.446 153 A N -1.163 121.634 122.820 -0.038 0.000 1.933 153 A HA -0.062 4.231 4.320 -0.046 0.000 0.218 153 A C 2.248 179.807 177.584 -0.042 0.000 1.175 153 A CA 2.204 54.244 52.037 0.005 0.000 0.628 153 A CB -0.911 18.154 19.000 0.108 0.000 0.814 153 A HN 0.410 nan 8.150 nan 0.000 0.444 154 T N -0.914 113.602 114.554 -0.064 0.000 3.009 154 T HA 0.013 4.335 4.350 -0.046 0.000 0.258 154 T C 1.798 176.393 174.700 -0.176 0.000 1.063 154 T CA 1.077 63.098 62.100 -0.130 0.000 1.139 154 T CB -0.070 68.754 68.868 -0.075 0.000 0.890 154 T HN 0.134 nan 8.240 nan 0.000 0.471 155 V N 1.871 121.740 119.914 -0.076 0.000 2.427 155 V HA -0.116 3.977 4.120 -0.046 0.000 0.248 155 V C 2.847 178.891 176.094 -0.083 0.000 1.051 155 V CA 1.639 63.922 62.300 -0.029 0.000 1.048 155 V CB -1.030 30.781 31.823 -0.021 0.000 0.666 155 V HN 0.502 nan 8.190 nan 0.000 0.456 156 A N -0.098 122.665 122.820 -0.094 0.000 1.930 156 A HA -0.161 4.131 4.320 -0.046 0.000 0.217 156 A C 2.142 179.668 177.584 -0.097 0.000 1.175 156 A CA 1.869 53.855 52.037 -0.085 0.000 0.627 156 A CB -0.509 18.451 19.000 -0.066 0.000 0.815 156 A HN 0.459 nan 8.150 nan 0.000 0.443 157 L N 0.129 121.273 121.223 -0.132 0.000 1.970 157 L HA -0.160 4.152 4.340 -0.046 0.000 0.212 157 L C 2.370 179.133 176.870 -0.179 0.000 1.071 157 L CA 2.267 57.010 54.840 -0.163 0.000 0.751 157 L CB -0.713 41.201 42.059 -0.241 0.000 0.889 157 L HN 0.155 nan 8.230 nan 0.000 0.432 158 V N 0.143 119.914 119.914 -0.239 0.000 2.252 158 V HA -0.358 3.735 4.120 -0.046 0.000 0.249 158 V C 2.574 178.624 176.094 -0.073 0.000 1.056 158 V CA 2.368 64.579 62.300 -0.149 0.000 1.022 158 V CB -0.796 30.978 31.823 -0.081 0.000 0.641 158 V HN 0.559 nan 8.190 nan 0.000 0.445 159 E N -0.328 119.834 120.200 -0.064 0.000 2.085 159 E HA -0.220 4.103 4.350 -0.046 0.000 0.194 159 E C 2.416 178.986 176.600 -0.049 0.000 0.994 159 E CA 1.629 57.999 56.400 -0.050 0.000 0.801 159 E CB -0.275 29.395 29.700 -0.050 0.000 0.743 159 E HN 0.538 nan 8.360 nan 0.000 0.453 160 S N 0.194 115.862 115.700 -0.054 0.000 2.345 160 S HA -0.071 4.371 4.470 -0.046 0.000 0.219 160 S C 2.135 176.712 174.600 -0.038 0.000 1.031 160 S CA 0.988 59.162 58.200 -0.043 0.000 0.984 160 S CB -0.148 63.026 63.200 -0.043 0.000 0.874 160 S HN 0.313 nan 8.310 nan 0.000 0.451 161 A N 1.401 124.196 122.820 -0.042 0.000 1.940 161 A HA 0.142 4.435 4.320 -0.046 0.000 0.219 161 A C 2.371 179.941 177.584 -0.023 0.000 1.176 161 A CA 1.854 53.876 52.037 -0.025 0.000 0.631 161 A CB -1.268 17.723 19.000 -0.016 0.000 0.814 161 A HN 0.768 nan 8.150 nan 0.000 0.446 162 A N -0.324 122.475 122.820 -0.034 0.000 2.070 162 A HA -0.121 4.171 4.320 -0.046 0.000 0.220 162 A C 1.915 179.476 177.584 -0.037 0.000 1.159 162 A CA 1.600 53.610 52.037 -0.045 0.000 0.656 162 A CB -0.290 18.665 19.000 -0.074 0.000 0.800 162 A HN 0.377 nan 8.150 nan 0.000 0.453 163 K N -0.174 120.208 120.400 -0.030 0.000 2.283 163 K HA -0.089 4.204 4.320 -0.046 0.000 0.202 163 K C 1.814 178.404 176.600 -0.017 0.000 1.048 163 K CA 1.798 58.071 56.287 -0.022 0.000 0.948 163 K CB -0.585 31.903 32.500 -0.020 0.000 0.742 163 K HN 0.765 nan 8.250 nan 0.000 0.458 164 T N -2.299 112.246 114.554 -0.015 0.000 3.026 164 T HA 0.184 4.506 4.350 -0.046 0.000 0.245 164 T C 2.061 176.756 174.700 -0.008 0.000 1.004 164 T CA -0.251 61.843 62.100 -0.010 0.000 1.069 164 T CB -0.248 68.616 68.868 -0.008 0.000 1.005 164 T HN -0.033 nan 8.240 nan 0.000 0.472 165 L N 1.659 122.877 121.223 -0.008 0.000 2.217 165 L HA 0.056 4.369 4.340 -0.046 0.000 0.211 165 L C 2.792 179.655 176.870 -0.011 0.000 1.107 165 L CA 0.755 55.593 54.840 -0.004 0.000 0.783 165 L CB -0.671 41.391 42.059 0.005 0.000 0.919 165 L HN 0.283 nan 8.230 nan 0.000 0.442 166 S N -0.066 115.621 115.700 -0.022 0.000 2.400 166 S HA -0.203 4.240 4.470 -0.046 0.000 0.232 166 S C 2.037 176.631 174.600 -0.011 0.000 1.025 166 S CA 1.145 59.330 58.200 -0.026 0.000 0.993 166 S CB -0.243 62.937 63.200 -0.033 0.000 0.808 166 S HN 0.279 nan 8.310 nan 0.000 0.478 167 R N 1.860 122.356 120.500 -0.007 0.000 2.189 167 R HA 0.022 4.335 4.340 -0.046 0.000 0.218 167 R C 0.632 176.933 176.300 0.002 0.000 1.074 167 R CA 1.049 57.149 56.100 -0.001 0.000 0.991 167 R CB -0.403 29.896 30.300 -0.001 0.000 0.883 167 R HN 0.207 nan 8.270 nan 0.000 0.457 168 D N -0.980 119.422 120.400 0.002 0.000 2.325 168 D HA 0.168 4.780 4.640 -0.046 0.000 0.225 168 D C 0.549 176.855 176.300 0.008 0.000 1.096 168 D CA 0.838 54.842 54.000 0.006 0.000 0.844 168 D CB 0.412 41.216 40.800 0.007 0.000 0.925 168 D HN 0.399 nan 8.370 nan 0.000 0.513 169 G N 1.230 110.035 108.800 0.007 0.000 2.143 169 G HA2 -0.256 3.677 3.960 -0.046 0.000 0.248 169 G HA3 -0.256 3.677 3.960 -0.046 0.000 0.248 169 G C 0.292 175.201 174.900 0.014 0.000 0.991 169 G CA -0.333 44.774 45.100 0.011 0.000 0.689 169 G HN 0.353 nan 8.290 nan 0.000 0.522 170 I N 1.505 122.079 120.570 0.008 0.000 2.306 170 I HA 0.323 4.466 4.170 -0.046 0.000 0.288 170 I C 0.568 176.676 176.117 -0.016 0.000 1.036 170 I CA -0.402 60.906 61.300 0.012 0.000 1.221 170 I CB 0.871 38.882 38.000 0.017 0.000 1.385 170 I HN -0.015 nan 8.210 nan 0.000 0.472 171 L N 6.894 128.104 121.223 -0.022 0.000 2.255 171 L HA 0.400 4.713 4.340 -0.046 0.000 0.289 171 L C -0.453 176.265 176.870 -0.254 0.000 1.046 171 L CA -0.721 54.026 54.840 -0.154 0.000 0.816 171 L CB 0.928 42.955 42.059 -0.055 0.000 1.197 171 L HN 0.333 nan 8.230 nan 0.000 0.427 172 L N 4.578 125.600 121.223 -0.336 0.000 2.307 172 L HA 0.532 4.844 4.340 -0.046 0.000 0.282 172 L C -0.578 176.077 176.870 -0.358 0.000 1.051 172 L CA -0.053 54.697 54.840 -0.150 0.000 0.804 172 L CB 0.950 43.036 42.059 0.045 0.000 1.197 172 L HN 0.263 nan 8.230 nan 0.000 0.431 173 Y N 0.989 121.455 120.300 0.278 0.000 2.562 173 Y HA 0.788 5.307 4.550 -0.051 0.000 0.345 173 Y C -0.178 175.921 175.900 0.332 0.000 1.045 173 Y CA -1.176 57.097 58.100 0.288 0.000 1.028 173 Y CB 2.001 40.673 38.460 0.353 0.000 1.297 173 Y HN 0.572 nan 8.280 nan 0.000 0.463 174 A N 2.437 125.512 122.820 0.425 0.000 2.371 174 A HA 0.864 5.156 4.320 -0.046 0.000 0.311 174 A C -1.412 176.278 177.584 0.177 0.000 1.068 174 A CA -0.643 51.597 52.037 0.339 0.000 0.744 174 A CB 0.760 19.949 19.000 0.315 0.000 1.239 174 A HN 0.693 nan 8.150 nan 0.000 0.435 175 I N 2.029 122.663 120.570 0.107 0.000 2.389 175 I HA 0.484 4.626 4.170 -0.046 0.000 0.288 175 I C 0.670 176.701 176.117 -0.143 0.000 0.999 175 I CA -0.496 60.764 61.300 -0.067 0.000 1.129 175 I CB 2.251 40.203 38.000 -0.079 0.000 1.288 175 I HN 0.751 nan 8.210 nan 0.000 0.444 176 G N 7.691 116.238 108.800 -0.422 0.000 3.102 176 G HA2 0.467 4.399 3.960 -0.046 0.000 0.345 176 G HA3 0.467 4.399 3.960 -0.046 0.000 0.345 176 G C -2.762 172.204 174.900 0.111 0.000 1.200 176 G CA -1.140 43.897 45.100 -0.106 0.000 1.163 176 G HN 0.275 nan 8.290 nan 0.000 0.465 177 P HA 0.270 nan 4.420 nan 0.000 0.277 177 P C -0.888 176.638 177.300 0.377 0.000 1.240 177 P CA -0.596 62.685 63.100 0.301 0.000 0.798 177 P CB 2.255 34.078 31.700 0.204 0.000 0.979 178 N N 1.196 120.102 118.700 0.344 0.000 2.484 178 N HA 0.281 4.993 4.740 -0.046 0.000 0.269 178 N C -0.576 174.930 175.510 -0.006 0.000 1.237 178 N CA -0.703 52.444 53.050 0.162 0.000 0.838 178 N CB 0.548 39.121 38.487 0.142 0.000 1.593 178 N HN 0.342 nan 8.380 nan 0.000 0.485 179 F N -0.011 119.638 119.950 -0.502 0.000 3.090 179 F HA -0.251 4.245 4.527 -0.051 0.000 0.282 179 F C -0.195 175.355 175.800 -0.417 0.000 0.923 179 F CA 0.395 57.814 58.000 -0.969 0.000 0.977 179 F CB -1.462 37.287 39.000 -0.418 0.000 0.954 179 F HN 0.358 nan 8.300 nan 0.000 0.695 180 F N 2.266 122.053 119.950 -0.272 0.000 2.388 180 F HA 0.328 4.829 4.527 -0.043 0.000 0.358 180 F C 0.551 176.426 175.800 0.124 0.000 1.122 180 F CA -1.016 57.041 58.000 0.094 0.000 1.056 180 F CB 0.459 39.612 39.000 0.255 0.000 1.155 180 F HN 0.071 nan 8.300 nan 0.000 0.461 181 N N 5.540 124.224 118.700 -0.026 0.000 2.429 181 N HA 0.012 4.725 4.740 -0.046 0.000 0.271 181 N C -1.447 173.757 175.510 -0.510 0.000 1.272 181 N CA 0.120 53.086 53.050 -0.141 0.000 0.921 181 N CB 0.073 38.509 38.487 -0.084 0.000 1.128 181 N HN 0.889 nan 8.380 nan 0.000 0.481 182 N N 2.797 121.288 118.700 -0.349 0.000 2.598 182 N HA 0.295 5.008 4.740 -0.046 0.000 0.263 182 N C -2.567 172.852 175.510 -0.151 0.000 1.254 182 N CA -1.240 51.564 53.050 -0.410 0.000 0.863 182 N CB 1.837 39.920 38.487 -0.673 0.000 1.586 182 N HN 0.111 nan 8.380 nan 0.000 0.491 183 P HA -0.147 nan 4.420 nan 0.000 0.219 183 P C 0.512 177.707 177.300 -0.174 0.000 1.146 183 P CA 1.387 64.406 63.100 -0.134 0.000 0.808 183 P CB 0.158 31.767 31.700 -0.151 0.000 0.779 184 T N -1.396 113.005 114.554 -0.254 0.000 2.781 184 T HA -0.031 4.291 4.350 -0.046 0.000 0.252 184 T C 1.552 175.918 174.700 -0.557 0.000 1.039 184 T CA 1.341 63.135 62.100 -0.510 0.000 1.147 184 T CB -0.644 67.681 68.868 -0.903 0.000 0.865 184 T HN 0.088 nan 8.240 nan 0.000 0.423 185 Y N -0.886 119.372 120.300 -0.070 0.000 2.524 185 Y HA 0.439 4.965 4.550 -0.042 0.000 0.270 185 Y C 0.437 176.037 175.900 -0.500 0.000 1.094 185 Y CA -0.799 57.147 58.100 -0.258 0.000 1.276 185 Y CB 0.361 38.728 38.460 -0.156 0.000 1.130 185 Y HN 0.108 nan 8.280 nan 0.000 0.536 186 F N 1.682 121.692 119.950 0.099 0.000 2.593 186 F HA 0.379 4.878 4.527 -0.047 0.000 0.336 186 F C -2.618 173.198 175.800 0.027 0.000 1.491 186 F CA -2.682 55.371 58.000 0.087 0.000 1.114 186 F CB 0.650 39.726 39.000 0.127 0.000 1.468 186 F HN -0.208 nan 8.300 nan 0.000 0.579 187 P HA 0.066 nan 4.420 nan 0.000 0.270 187 P C 0.756 178.129 177.300 0.122 0.000 1.223 187 P CA 0.094 63.230 63.100 0.059 0.000 0.785 187 P CB 1.261 32.962 31.700 0.002 0.000 0.923 188 T N 0.071 114.677 114.554 0.088 0.000 2.833 188 T HA -0.138 4.185 4.350 -0.046 0.000 0.269 188 T C 1.932 176.720 174.700 0.147 0.000 1.054 188 T CA 2.143 64.325 62.100 0.135 0.000 1.135 188 T CB -0.836 68.082 68.868 0.085 0.000 0.869 188 T HN 0.644 nan 8.240 nan 0.000 0.466 189 S N 1.957 117.709 115.700 0.087 0.000 2.400 189 S HA -0.202 4.241 4.470 -0.046 0.000 0.232 189 S C 1.648 176.296 174.600 0.081 0.000 1.025 189 S CA 1.320 59.559 58.200 0.066 0.000 0.993 189 S CB -0.477 62.740 63.200 0.029 0.000 0.808 189 S HN 0.315 nan 8.310 nan 0.000 0.478 190 D N 0.264 120.730 120.400 0.109 0.000 2.117 190 D HA -0.009 4.604 4.640 -0.046 0.000 0.198 190 D C 1.299 177.701 176.300 0.170 0.000 0.982 190 D CA 0.836 54.906 54.000 0.117 0.000 0.828 190 D CB -0.452 40.426 40.800 0.130 0.000 0.967 190 D HN 0.612 nan 8.370 nan 0.000 0.464 191 W N 1.610 122.960 121.300 0.083 0.000 2.467 191 W HA -0.056 4.576 4.660 -0.046 0.000 0.275 191 W C 2.529 179.079 176.519 0.052 0.000 1.239 191 W CA 2.348 59.745 57.345 0.086 0.000 1.266 191 W CB -0.097 29.418 29.460 0.092 0.000 1.112 191 W HN 0.036 nan 8.180 nan 0.000 0.576 192 E N -0.355 119.935 120.200 0.150 0.000 2.170 192 E HA -0.082 4.241 4.350 -0.046 0.000 0.191 192 E C 1.401 177.976 176.600 -0.042 0.000 0.981 192 E CA 1.488 57.915 56.400 0.045 0.000 0.830 192 E CB -0.936 28.822 29.700 0.097 0.000 0.775 192 E HN 0.639 nan 8.360 nan 0.000 0.470 193 N N -0.671 118.015 118.700 -0.024 0.000 2.282 193 N HA 0.050 4.763 4.740 -0.046 0.000 0.185 193 N C 0.423 175.895 175.510 -0.063 0.000 1.099 193 N CA -0.061 52.964 53.050 -0.041 0.000 0.878 193 N CB 0.516 38.993 38.487 -0.017 0.000 0.993 193 N HN 0.275 nan 8.380 nan 0.000 0.481 194 N N 2.212 120.867 118.700 -0.076 0.000 2.699 194 N HA 0.152 4.865 4.740 -0.046 0.000 0.232 194 N C -1.815 173.624 175.510 -0.118 0.000 1.027 194 N CA -2.122 50.883 53.050 -0.074 0.000 0.920 194 N CB 1.107 39.574 38.487 -0.032 0.000 1.148 194 N HN -0.059 nan 8.380 nan 0.000 0.509 195 P HA -0.250 nan 4.420 nan 0.000 0.217 195 P C 0.880 178.124 177.300 -0.094 0.000 1.151 195 P CA 1.328 64.354 63.100 -0.123 0.000 0.849 195 P CB 0.399 32.048 31.700 -0.086 0.000 0.787 196 E N -0.554 119.612 120.200 -0.057 0.000 2.058 196 E HA -0.197 4.126 4.350 -0.046 0.000 0.194 196 E C 2.077 178.682 176.600 0.008 0.000 0.997 196 E CA 0.862 57.248 56.400 -0.024 0.000 0.801 196 E CB -0.559 29.128 29.700 -0.020 0.000 0.746 196 E HN 0.051 nan 8.360 nan 0.000 0.450 197 L N 1.156 122.391 121.223 0.019 0.000 2.046 197 L HA -0.142 4.171 4.340 -0.046 0.000 0.208 197 L C 2.117 179.037 176.870 0.082 0.000 1.077 197 L CA 1.692 56.608 54.840 0.126 0.000 0.747 197 L CB -0.272 41.907 42.059 0.200 0.000 0.896 197 L HN 0.011 nan 8.230 nan 0.000 0.432 198 R N -0.174 120.252 120.500 -0.124 0.000 2.096 198 R HA -0.149 4.164 4.340 -0.046 0.000 0.235 198 R C 2.284 178.557 176.300 -0.045 0.000 1.127 198 R CA 1.465 57.451 56.100 -0.190 0.000 0.968 198 R CB -0.807 29.243 30.300 -0.417 0.000 0.861 198 R HN 0.657 nan 8.270 nan 0.000 0.440 199 E N 1.386 121.563 120.200 -0.038 0.000 2.051 199 E HA -0.237 4.085 4.350 -0.046 0.000 0.192 199 E C 2.304 178.912 176.600 0.013 0.000 0.991 199 E CA 1.863 58.255 56.400 -0.012 0.000 0.799 199 E CB -0.911 28.783 29.700 -0.010 0.000 0.748 199 E HN 0.587 nan 8.360 nan 0.000 0.449 200 R N 0.314 120.841 120.500 0.045 0.000 2.080 200 R HA -0.005 4.308 4.340 -0.046 0.000 0.236 200 R C 2.860 179.119 176.300 -0.068 0.000 1.137 200 R CA 1.778 57.908 56.100 0.050 0.000 0.943 200 R CB -1.577 28.832 30.300 0.181 0.000 0.846 200 R HN 0.486 nan 8.270 nan 0.000 0.431 201 V N 1.663 121.548 119.914 -0.048 0.000 2.332 201 V HA -0.277 3.816 4.120 -0.046 0.000 0.248 201 V C 2.349 178.385 176.094 -0.095 0.000 1.055 201 V CA 2.326 64.525 62.300 -0.168 0.000 1.038 201 V CB -0.560 31.321 31.823 0.097 0.000 0.651 201 V HN 0.708 nan 8.190 nan 0.000 0.450 202 D N -0.275 120.119 120.400 -0.009 0.000 2.144 202 D HA -0.199 4.414 4.640 -0.046 0.000 0.200 202 D C 2.334 178.623 176.300 -0.020 0.000 0.978 202 D CA 1.354 55.353 54.000 -0.001 0.000 0.833 202 D CB -0.062 40.745 40.800 0.012 0.000 0.961 202 D HN 0.342 nan 8.370 nan 0.000 0.470 203 R N -0.514 119.971 120.500 -0.024 0.000 2.112 203 R HA 0.010 4.323 4.340 -0.046 0.000 0.216 203 R C 0.632 176.925 176.300 -0.011 0.000 1.080 203 R CA 1.231 57.327 56.100 -0.007 0.000 0.996 203 R CB 0.293 30.601 30.300 0.013 0.000 0.902 203 R HN 0.065 nan 8.270 nan 0.000 0.449 204 D N -0.562 119.793 120.400 -0.075 0.000 2.417 204 D HA 0.107 4.720 4.640 -0.046 0.000 0.207 204 D C -0.499 175.751 176.300 -0.084 0.000 1.075 204 D CA 0.242 54.214 54.000 -0.048 0.000 0.851 204 D CB 1.217 41.984 40.800 -0.055 0.000 0.976 204 D HN -0.041 nan 8.370 nan 0.000 0.505 205 V N 2.576 122.354 119.914 -0.227 0.000 2.334 205 V HA 0.173 4.265 4.120 -0.046 0.000 0.281 205 V C -1.599 174.444 176.094 -0.085 0.000 1.016 205 V CA -1.337 60.845 62.300 -0.198 0.000 0.832 205 V CB 2.124 33.710 31.823 -0.396 0.000 0.999 205 V HN -0.185 nan 8.190 nan 0.000 0.439 206 P HA -0.131 nan 4.420 nan 0.000 0.216 206 P C 1.804 179.081 177.300 -0.039 0.000 1.150 206 P CA 1.061 64.147 63.100 -0.023 0.000 0.843 206 P CB 0.320 32.015 31.700 -0.009 0.000 0.787 207 L N -1.828 119.360 121.223 -0.058 0.000 2.353 207 L HA -0.082 4.231 4.340 -0.046 0.000 0.220 207 L C 1.434 178.266 176.870 -0.062 0.000 1.133 207 L CA 1.503 56.300 54.840 -0.071 0.000 0.798 207 L CB -1.232 40.765 42.059 -0.104 0.000 0.922 207 L HN 0.225 nan 8.230 nan 0.000 0.445 208 G N 0.971 109.736 108.800 -0.057 0.000 2.168 208 G HA2 -0.325 3.608 3.960 -0.046 0.000 0.257 208 G HA3 -0.325 3.608 3.960 -0.046 0.000 0.257 208 G C 0.257 175.158 174.900 0.002 0.000 0.997 208 G CA 0.814 45.902 45.100 -0.020 0.000 0.708 208 G HN 0.609 nan 8.290 nan 0.000 0.520 209 R N -2.679 117.777 120.500 -0.074 0.000 2.728 209 R HA 0.738 5.050 4.340 -0.046 0.000 0.274 209 R C -0.959 175.209 176.300 -0.220 0.000 1.030 209 R CA -1.333 54.669 56.100 -0.164 0.000 0.876 209 R CB 0.422 30.587 30.300 -0.224 0.000 1.259 209 R HN 0.156 nan 8.270 nan 0.000 0.468 210 L N 1.180 122.167 121.223 -0.393 0.000 2.439 210 L HA 0.409 4.722 4.340 -0.046 0.000 0.269 210 L C 0.701 177.492 176.870 -0.133 0.000 1.179 210 L CA 0.886 55.564 54.840 -0.271 0.000 0.828 210 L CB 1.079 42.870 42.059 -0.446 0.000 1.106 210 L HN 0.850 nan 8.230 nan 0.000 0.467 211 G N 3.519 112.350 108.800 0.052 0.000 2.403 211 G HA2 0.346 4.279 3.960 -0.046 0.000 0.259 211 G HA3 0.346 4.279 3.960 -0.046 0.000 0.259 211 G C -0.074 175.020 174.900 0.323 0.000 1.244 211 G CA -0.631 44.558 45.100 0.149 0.000 0.849 211 G HN 0.585 nan 8.290 nan 0.000 0.532 212 R N 3.128 123.761 120.500 0.222 0.000 2.531 212 R HA 0.184 4.496 4.340 -0.046 0.000 0.273 212 R C -1.444 175.050 176.300 0.324 0.000 1.070 212 R CA -1.567 54.654 56.100 0.201 0.000 1.112 212 R CB 1.179 31.526 30.300 0.080 0.000 1.049 212 R HN 0.325 nan 8.270 nan 0.000 0.508 213 P HA -0.230 nan 4.420 nan 0.000 0.216 213 P C 0.452 177.836 177.300 0.141 0.000 1.153 213 P CA 1.715 64.964 63.100 0.249 0.000 0.858 213 P CB -0.005 31.752 31.700 0.095 0.000 0.789 214 D N -0.321 120.132 120.400 0.089 0.000 2.264 214 D HA -0.164 4.449 4.640 -0.046 0.000 0.208 214 D C 1.612 177.944 176.300 0.053 0.000 0.966 214 D CA 0.837 54.866 54.000 0.048 0.000 0.864 214 D CB -0.659 40.157 40.800 0.027 0.000 0.933 214 D HN 0.246 nan 8.370 nan 0.000 0.499 215 E N -0.630 119.640 120.200 0.117 0.000 2.158 215 E HA -0.095 4.227 4.350 -0.046 0.000 0.191 215 E C 1.834 178.524 176.600 0.151 0.000 0.982 215 E CA 0.699 57.192 56.400 0.155 0.000 0.823 215 E CB -0.142 29.683 29.700 0.209 0.000 0.766 215 E HN 0.296 nan 8.360 nan 0.000 0.468 216 M N 0.811 120.385 119.600 -0.043 0.000 2.132 216 M HA 0.021 4.474 4.480 -0.046 0.000 0.263 216 M C 2.071 178.209 176.300 -0.270 0.000 1.065 216 M CA 1.901 56.846 55.300 -0.591 0.000 1.122 216 M CB -0.565 31.420 32.600 -1.026 0.000 1.365 216 M HN 0.057 nan 8.290 nan 0.000 0.411 217 G N -0.466 108.258 108.800 -0.126 0.000 2.442 217 G HA2 -0.166 3.767 3.960 -0.046 0.000 0.219 217 G HA3 -0.166 3.767 3.960 -0.046 0.000 0.219 217 G C 1.560 176.421 174.900 -0.065 0.000 1.141 217 G CA 1.126 46.176 45.100 -0.082 0.000 0.763 217 G HN 0.694 nan 8.290 nan 0.000 0.554 218 A N 0.355 123.153 122.820 -0.037 0.000 1.898 218 A HA 0.089 4.381 4.320 -0.046 0.000 0.216 218 A C 2.350 179.918 177.584 -0.026 0.000 1.181 218 A CA 1.673 53.696 52.037 -0.022 0.000 0.620 218 A CB -0.444 18.543 19.000 -0.022 0.000 0.819 218 A HN 0.456 nan 8.150 nan 0.000 0.442 219 L N 0.102 121.291 121.223 -0.057 0.000 2.017 219 L HA -0.111 4.201 4.340 -0.046 0.000 0.208 219 L C 2.237 179.042 176.870 -0.109 0.000 1.073 219 L CA 1.728 56.518 54.840 -0.083 0.000 0.745 219 L CB -0.466 41.523 42.059 -0.116 0.000 0.894 219 L HN 0.441 nan 8.230 nan 0.000 0.432 220 I N -1.043 119.436 120.570 -0.152 0.000 2.163 220 I HA -0.346 3.797 4.170 -0.046 0.000 0.243 220 I C 2.309 178.344 176.117 -0.137 0.000 1.085 220 I CA 1.940 63.140 61.300 -0.168 0.000 1.347 220 I CB -0.662 37.231 38.000 -0.179 0.000 1.044 220 I HN 0.279 nan 8.210 nan 0.000 0.408 221 T N 0.505 115.009 114.554 -0.084 0.000 2.833 221 T HA -0.181 4.142 4.350 -0.046 0.000 0.269 221 T C 1.562 176.271 174.700 0.015 0.000 1.054 221 T CA 1.127 63.206 62.100 -0.034 0.000 1.135 221 T CB -0.257 68.618 68.868 0.010 0.000 0.869 221 T HN 0.260 nan 8.240 nan 0.000 0.466 222 F N 1.735 121.606 119.950 -0.132 0.000 2.084 222 F HA 0.028 4.526 4.527 -0.050 0.000 0.296 222 F C 1.864 177.562 175.800 -0.170 0.000 1.111 222 F CA 1.157 59.074 58.000 -0.138 0.000 1.224 222 F CB -0.640 38.254 39.000 -0.178 0.000 0.991 222 F HN 0.065 nan 8.300 nan 0.000 0.471 223 L N 0.126 121.109 121.223 -0.400 0.000 2.017 223 L HA -0.205 4.107 4.340 -0.046 0.000 0.208 223 L C 2.817 179.488 176.870 -0.331 0.000 1.073 223 L CA 1.264 55.745 54.840 -0.598 0.000 0.745 223 L CB -1.475 40.149 42.059 -0.724 0.000 0.894 223 L HN 0.255 nan 8.230 nan 0.000 0.432 224 A N 0.588 123.292 122.820 -0.194 0.000 1.948 224 A HA -0.270 4.022 4.320 -0.046 0.000 0.220 224 A C 2.515 180.102 177.584 0.005 0.000 1.177 224 A CA 2.248 54.248 52.037 -0.061 0.000 0.636 224 A CB -0.801 18.151 19.000 -0.080 0.000 0.815 224 A HN 0.574 nan 8.150 nan 0.000 0.449 225 S N -1.121 114.542 115.700 -0.061 0.000 2.442 225 S HA -0.176 4.266 4.470 -0.046 0.000 0.236 225 S C 1.108 175.654 174.600 -0.091 0.000 1.007 225 S CA 0.984 59.152 58.200 -0.054 0.000 0.965 225 S CB -0.487 62.657 63.200 -0.093 0.000 0.773 225 S HN 0.621 nan 8.310 nan 0.000 0.504 226 R N -0.364 120.048 120.500 -0.147 0.000 3.863 226 R HA -0.194 4.118 4.340 -0.046 0.000 0.313 226 R C 1.017 177.241 176.300 -0.127 0.000 1.202 226 R CA 1.077 57.122 56.100 -0.092 0.000 0.852 226 R CB -1.809 28.489 30.300 -0.004 0.000 1.292 226 R HN 0.487 nan 8.270 nan 0.000 0.519 227 R N 0.419 120.781 120.500 -0.231 0.000 2.235 227 R HA 0.065 4.377 4.340 -0.046 0.000 0.213 227 R C 1.206 177.434 176.300 -0.120 0.000 1.059 227 R CA 1.351 57.363 56.100 -0.146 0.000 0.997 227 R CB 0.425 30.663 30.300 -0.104 0.000 0.884 227 R HN 0.304 nan 8.270 nan 0.000 0.462 228 A N -0.471 122.210 122.820 -0.231 0.000 2.956 228 A HA 0.491 4.784 4.320 -0.046 0.000 0.294 228 A C 1.121 178.713 177.584 0.013 0.000 0.993 228 A CA 0.017 52.012 52.037 -0.069 0.000 1.032 228 A CB 0.291 19.290 19.000 -0.003 0.000 1.129 228 A HN 0.215 nan 8.150 nan 0.000 0.505 229 A N 1.522 124.360 122.820 0.030 0.000 1.971 229 A HA -0.127 4.165 4.320 -0.046 0.000 0.222 229 A C -0.088 177.572 177.584 0.127 0.000 1.182 229 A CA 2.360 54.457 52.037 0.099 0.000 0.649 229 A CB -1.414 17.622 19.000 0.060 0.000 0.818 229 A HN 0.466 nan 8.150 nan 0.000 0.458 230 P HA -0.104 nan 4.420 nan 0.000 0.226 230 P C 1.144 178.536 177.300 0.154 0.000 1.146 230 P CA 1.003 64.167 63.100 0.107 0.000 0.773 230 P CB -0.249 31.503 31.700 0.088 0.000 0.772 231 I N -4.869 115.845 120.570 0.240 0.000 3.749 231 I HA 0.117 4.259 4.170 -0.046 0.000 0.314 231 I C 0.648 177.033 176.117 0.446 0.000 1.267 231 I CA -0.293 61.215 61.300 0.348 0.000 1.169 231 I CB -0.375 37.903 38.000 0.463 0.000 1.009 231 I HN -0.301 nan 8.210 nan 0.000 0.444 232 V N 3.077 123.167 119.914 0.294 0.000 3.032 232 V HA 0.263 4.356 4.120 -0.046 0.000 0.307 232 V C 1.529 177.591 176.094 -0.053 0.000 1.097 232 V CA 1.501 63.790 62.300 -0.018 0.000 1.191 232 V CB 0.420 32.150 31.823 -0.155 0.000 0.964 232 V HN 0.852 nan 8.190 nan 0.000 0.494 233 G N 3.288 111.970 108.800 -0.197 0.000 2.143 233 G HA2 -0.260 3.673 3.960 -0.046 0.000 0.248 233 G HA3 -0.260 3.673 3.960 -0.046 0.000 0.248 233 G C 0.108 174.981 174.900 -0.045 0.000 0.991 233 G CA 0.725 45.766 45.100 -0.098 0.000 0.689 233 G HN 1.189 nan 8.290 nan 0.000 0.522 234 Q N -1.175 118.595 119.800 -0.051 0.000 2.378 234 Q HA 0.753 5.065 4.340 -0.046 0.000 0.276 234 Q C -1.019 174.830 176.000 -0.252 0.000 1.083 234 Q CA -1.286 54.415 55.803 -0.169 0.000 0.856 234 Q CB 1.606 30.164 28.738 -0.300 0.000 1.383 234 Q HN 0.452 nan 8.270 nan 0.000 0.458 235 F N 1.645 121.358 119.950 -0.394 0.000 2.420 235 F HA 0.530 5.042 4.527 -0.025 0.000 0.342 235 F C -1.736 173.804 175.800 -0.433 0.000 1.113 235 F CA -0.644 57.193 58.000 -0.272 0.000 1.059 235 F CB 0.683 39.620 39.000 -0.104 0.000 1.128 235 F HN 0.405 nan 8.300 nan 0.000 0.475 236 F N 5.259 124.996 119.950 -0.355 0.000 2.426 236 F HA 0.623 5.134 4.527 -0.026 0.000 0.348 236 F C 0.447 175.913 175.800 -0.557 0.000 1.124 236 F CA -0.918 56.923 58.000 -0.265 0.000 1.008 236 F CB 1.316 40.254 39.000 -0.104 0.000 1.139 236 F HN 0.685 nan 8.300 nan 0.000 0.452 237 A N 3.608 126.335 122.820 -0.154 0.000 2.440 237 A HA 0.387 4.680 4.320 -0.046 0.000 0.251 237 A C -0.992 176.632 177.584 0.068 0.000 1.089 237 A CA -0.022 51.984 52.037 -0.050 0.000 0.779 237 A CB -0.022 19.075 19.000 0.161 0.000 1.022 237 A HN 0.755 nan 8.150 nan 0.000 0.492 238 F N 3.173 123.089 119.950 -0.057 0.000 2.531 238 F HA 0.362 4.859 4.527 -0.050 0.000 0.333 238 F C 1.022 176.837 175.800 0.026 0.000 1.292 238 F CA 0.192 58.149 58.000 -0.071 0.000 1.184 238 F CB 1.098 39.979 39.000 -0.198 0.000 1.426 238 F HN 0.547 nan 8.300 nan 0.000 0.559 239 T N -1.612 112.955 114.554 0.021 0.000 3.144 239 T HA 0.316 4.639 4.350 -0.046 0.000 0.290 239 T C 1.244 176.000 174.700 0.093 0.000 0.966 239 T CA 0.235 62.444 62.100 0.181 0.000 0.907 239 T CB 0.317 69.420 68.868 0.392 0.000 1.152 239 T HN 0.915 nan 8.240 nan 0.000 0.532 240 G N 0.876 109.616 108.800 -0.099 0.000 2.198 240 G HA2 0.165 4.098 3.960 -0.046 0.000 0.260 240 G HA3 0.165 4.098 3.960 -0.046 0.000 0.260 240 G C 1.182 176.067 174.900 -0.025 0.000 1.025 240 G CA 0.527 45.565 45.100 -0.104 0.000 0.769 240 G HN 1.868 nan 8.290 nan 0.000 0.507 241 G N -1.802 107.009 108.800 0.018 0.000 2.175 241 G HA2 -0.303 3.629 3.960 -0.046 0.000 0.244 241 G HA3 -0.303 3.629 3.960 -0.046 0.000 0.244 241 G C 0.960 175.916 174.900 0.093 0.000 0.982 241 G CA 1.394 46.514 45.100 0.035 0.000 0.641 241 G HN 1.642 nan 8.290 nan 0.000 0.527 242 Y N 0.621 120.943 120.300 0.036 0.000 2.097 242 Y HA 0.206 4.740 4.550 -0.027 0.000 0.282 242 Y C 1.446 177.411 175.900 0.108 0.000 1.152 242 Y CA 1.568 59.720 58.100 0.086 0.000 1.136 242 Y CB -0.000 38.588 38.460 0.214 0.000 0.975 242 Y HN 0.274 nan 8.280 nan 0.000 0.498 243 L N 2.062 123.252 121.223 -0.054 0.000 2.360 243 L HA 0.297 4.609 4.340 -0.046 0.000 0.271 243 L C -1.743 175.120 176.870 -0.011 0.000 1.057 243 L CA -2.366 52.411 54.840 -0.104 0.000 0.803 243 L CB 0.945 43.043 42.059 0.064 0.000 1.207 243 L HN 0.121 nan 8.230 nan 0.000 0.445 244 P HA 0.000 nan 4.420 nan 0.000 0.216 244 P CA 0.000 63.075 63.100 -0.043 0.000 0.800 244 P CB 0.000 31.694 31.700 -0.011 0.000 0.726