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 3no5_1_A DATA FIRST_RESID 2 DATA SEQUENCE NKPCIISVAI TGSLPRKKDN PAVPITVSEQ VESTQAAFEA GATLVHLHVR DATA SEQUENCE NDDETPTSNP DRFALVLEGI RKHAPGXITQ VSTGGRSGAG NERGAXLSLR DATA SEQUENCE PDXASLATGS VNFPTRVYDN PPELVDWLAA EXKTYGIKPE VEAFDLSXIF DATA SEQUENCE QAAAXQAAGA IVGPLHIQFV XGIKNAXPVD REVLEFYVQT LKRLSPDATW DATA SEQUENCE TGAGIGRHQL TXARWSLELG GHCRTGLEDN VRLDKNTLAP SNAALVRQVA DATA SEQUENCE ELCEEYGRPV ATAAQAREIX SLG 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 N HA 0.000 nan 4.740 nan 0.000 0.220 2 N C 0.000 175.518 175.510 0.014 0.000 1.280 2 N CA 0.000 53.061 53.050 0.019 0.000 0.885 2 N CB 0.000 38.497 38.487 0.017 0.000 1.341 3 K N 2.057 122.462 120.400 0.008 0.000 2.368 3 K HA 0.346 4.666 4.320 0.001 0.000 0.282 3 K C -2.664 173.941 176.600 0.008 0.000 1.035 3 K CA -1.362 54.928 56.287 0.004 0.000 0.973 3 K CB 0.849 33.342 32.500 -0.012 0.000 0.957 3 K HN 0.186 nan 8.250 nan 0.000 0.474 4 P HA -0.035 nan 4.420 nan 0.000 0.269 4 P C -0.885 176.460 177.300 0.075 0.000 1.215 4 P CA -0.502 62.620 63.100 0.038 0.000 0.780 4 P CB 0.633 32.352 31.700 0.032 0.000 0.898 5 C N 4.773 124.116 119.300 0.072 0.000 2.345 5 C HA 0.542 5.002 4.460 0.001 0.000 0.323 5 C C -0.064 175.012 174.990 0.144 0.000 1.276 5 C CA -0.757 58.340 59.018 0.133 0.000 1.543 5 C CB -1.133 26.622 27.740 0.025 0.000 2.211 5 C HN 0.458 nan 8.230 nan 0.000 0.493 6 I N 6.807 127.519 120.570 0.235 0.000 2.441 6 I HA 0.298 4.468 4.170 0.001 0.000 0.287 6 I C 0.054 176.195 176.117 0.040 0.000 1.049 6 I CA 0.308 61.612 61.300 0.007 0.000 1.381 6 I CB 0.783 38.633 38.000 -0.250 0.000 1.409 6 I HN 0.504 nan 8.210 nan 0.000 0.523 7 I N 5.796 126.379 120.570 0.020 0.000 2.307 7 I HA 0.201 4.372 4.170 0.001 0.000 0.289 7 I C 0.050 176.189 176.117 0.037 0.000 1.021 7 I CA -0.073 61.245 61.300 0.031 0.000 1.224 7 I CB 0.999 39.014 38.000 0.025 0.000 1.376 7 I HN 0.514 nan 8.210 nan 0.000 0.470 8 S N 5.106 120.834 115.700 0.045 0.000 2.554 8 S HA 0.402 4.872 4.470 0.001 0.000 0.278 8 S C -0.364 174.280 174.600 0.074 0.000 1.242 8 S CA -0.530 57.707 58.200 0.061 0.000 1.051 8 S CB 2.093 65.332 63.200 0.064 0.000 0.986 8 S HN 0.418 nan 8.310 nan 0.000 0.502 9 V N 3.230 123.204 119.914 0.099 0.000 2.376 9 V HA 0.678 4.799 4.120 0.001 0.000 0.287 9 V C -0.281 175.901 176.094 0.147 0.000 1.015 9 V CA -0.747 61.614 62.300 0.101 0.000 0.834 9 V CB 0.882 32.759 31.823 0.090 0.000 1.001 9 V HN 0.975 nan 8.190 nan 0.000 0.428 10 A N 7.001 129.910 122.820 0.148 0.000 2.506 10 A HA 0.429 4.750 4.320 0.001 0.000 0.320 10 A C 1.049 178.723 177.584 0.150 0.000 1.424 10 A CA -0.214 51.961 52.037 0.231 0.000 1.044 10 A CB -0.125 18.991 19.000 0.194 0.000 1.140 10 A HN 1.165 nan 8.150 nan 0.000 0.538 11 I N 0.106 120.758 120.570 0.136 0.000 2.353 11 I HA -0.056 4.115 4.170 0.001 0.000 0.248 11 I C 1.308 177.452 176.117 0.044 0.000 1.119 11 I CA 2.091 63.436 61.300 0.075 0.000 1.417 11 I CB -0.196 37.840 38.000 0.060 0.000 1.078 11 I HN 0.368 nan 8.210 nan 0.000 0.421 12 T N -0.501 114.079 114.554 0.044 0.000 3.280 12 T HA 0.507 4.858 4.350 0.001 0.000 0.256 12 T C 0.914 175.564 174.700 -0.082 0.000 0.995 12 T CA 0.525 62.621 62.100 -0.007 0.000 1.144 12 T CB 0.109 68.976 68.868 -0.002 0.000 1.140 12 T HN 0.728 nan 8.240 nan 0.000 0.423 13 G N 1.483 110.156 108.800 -0.211 0.000 2.693 13 G HA2 -0.232 3.729 3.960 0.001 0.000 0.226 13 G HA3 -0.232 3.729 3.960 0.001 0.000 0.226 13 G C 0.765 175.410 174.900 -0.425 0.000 1.354 13 G CA 0.533 45.251 45.100 -0.636 0.000 0.873 13 G HN 0.959 nan 8.290 nan 0.000 0.562 14 S N -1.657 113.868 115.700 -0.292 0.000 2.520 14 S HA 0.392 4.862 4.470 0.001 0.000 0.219 14 S C 1.868 176.456 174.600 -0.020 0.000 1.028 14 S CA 0.942 59.122 58.200 -0.033 0.000 0.921 14 S CB 0.329 63.589 63.200 0.099 0.000 0.844 14 S HN 0.571 nan 8.310 nan 0.000 0.495 15 L N 1.230 122.425 121.223 -0.046 0.000 2.269 15 L HA 0.400 4.740 4.340 0.001 0.000 0.200 15 L C -2.014 174.839 176.870 -0.029 0.000 1.069 15 L CA 0.097 54.922 54.840 -0.025 0.000 0.804 15 L CB -2.185 39.858 42.059 -0.026 0.000 0.987 15 L HN 0.168 nan 8.230 nan 0.000 0.468 16 P HA 0.054 nan 4.420 nan 0.000 0.262 16 P C -0.169 177.117 177.300 -0.024 0.000 1.182 16 P CA 0.533 63.614 63.100 -0.032 0.000 0.761 16 P CB 0.528 32.206 31.700 -0.036 0.000 0.795 17 R N 2.480 122.969 120.500 -0.019 0.000 2.923 17 R HA 0.331 4.671 4.340 0.001 0.000 0.252 17 R C 1.272 177.563 176.300 -0.014 0.000 1.130 17 R CA -0.884 55.207 56.100 -0.015 0.000 1.043 17 R CB 0.718 31.011 30.300 -0.011 0.000 1.205 17 R HN 0.279 nan 8.270 nan 0.000 0.495 18 K N 1.094 121.486 120.400 -0.013 0.000 2.147 18 K HA -0.135 4.186 4.320 0.001 0.000 0.205 18 K C 1.724 178.317 176.600 -0.011 0.000 1.049 18 K CA 1.582 57.861 56.287 -0.012 0.000 0.936 18 K CB -0.075 32.418 32.500 -0.011 0.000 0.722 18 K HN 0.476 nan 8.250 nan 0.000 0.446 19 K N 0.683 121.077 120.400 -0.010 0.000 2.211 19 K HA -0.077 4.244 4.320 0.001 0.000 0.203 19 K C 1.453 178.047 176.600 -0.010 0.000 1.050 19 K CA 1.421 57.702 56.287 -0.009 0.000 0.945 19 K CB -0.622 31.873 32.500 -0.008 0.000 0.732 19 K HN 0.231 nan 8.250 nan 0.000 0.451 20 D N 0.485 120.878 120.400 -0.012 0.000 2.137 20 D HA 0.027 4.667 4.640 0.001 0.000 0.202 20 D C 0.154 176.446 176.300 -0.014 0.000 0.970 20 D CA 1.038 55.030 54.000 -0.014 0.000 0.837 20 D CB -0.042 40.748 40.800 -0.017 0.000 0.981 20 D HN 0.392 nan 8.370 nan 0.000 0.475 21 N N -0.888 117.804 118.700 -0.013 0.000 2.600 21 N HA 0.059 4.799 4.740 0.001 0.000 0.272 21 N C -2.501 173.002 175.510 -0.012 0.000 1.095 21 N CA -1.102 51.940 53.050 -0.012 0.000 0.993 21 N CB 2.205 40.684 38.487 -0.013 0.000 1.603 21 N HN -0.288 nan 8.380 nan 0.000 0.526 22 P HA 0.002 nan 4.420 nan 0.000 0.230 22 P C 0.798 178.092 177.300 -0.010 0.000 1.158 22 P CA 0.529 63.623 63.100 -0.010 0.000 0.769 22 P CB 0.272 31.967 31.700 -0.009 0.000 0.807 23 A N -0.002 122.812 122.820 -0.009 0.000 2.119 23 A HA 0.030 4.350 4.320 0.001 0.000 0.217 23 A C 1.188 178.767 177.584 -0.008 0.000 1.153 23 A CA 0.316 52.348 52.037 -0.008 0.000 0.692 23 A CB -1.022 17.974 19.000 -0.006 0.000 0.799 23 A HN 0.063 nan 8.150 nan 0.000 0.458 24 V N 3.256 123.164 119.914 -0.010 0.000 2.458 24 V HA 0.096 4.216 4.120 0.001 0.000 0.287 24 V C -2.128 173.958 176.094 -0.014 0.000 1.009 24 V CA -0.919 61.373 62.300 -0.012 0.000 1.091 24 V CB 0.196 32.009 31.823 -0.015 0.000 0.960 24 V HN 0.340 nan 8.190 nan 0.000 0.476 25 P HA 0.268 nan 4.420 nan 0.000 0.282 25 P C 0.271 177.556 177.300 -0.025 0.000 1.262 25 P CA -0.070 63.019 63.100 -0.019 0.000 0.773 25 P CB 1.566 33.256 31.700 -0.016 0.000 0.879 26 I N 1.230 121.783 120.570 -0.028 0.000 3.366 26 I HA 0.034 4.204 4.170 0.001 0.000 0.267 26 I C 1.539 177.631 176.117 -0.041 0.000 1.149 26 I CA 0.914 62.194 61.300 -0.033 0.000 1.436 26 I CB -1.195 36.790 38.000 -0.026 0.000 1.379 26 I HN 0.294 nan 8.210 nan 0.000 0.460 27 T N -0.579 113.953 114.554 -0.037 0.000 2.766 27 T HA 0.288 4.638 4.350 0.001 0.000 0.295 27 T C 1.466 176.138 174.700 -0.047 0.000 1.024 27 T CA -0.385 61.691 62.100 -0.039 0.000 1.018 27 T CB 1.752 70.601 68.868 -0.031 0.000 1.002 27 T HN -0.072 nan 8.240 nan 0.000 0.532 28 V N 1.838 121.724 119.914 -0.046 0.000 2.287 28 V HA -0.202 3.918 4.120 0.001 0.000 0.248 28 V C 3.168 179.234 176.094 -0.047 0.000 1.053 28 V CA 2.493 64.764 62.300 -0.047 0.000 1.027 28 V CB -1.443 30.358 31.823 -0.037 0.000 0.646 28 V HN 1.119 nan 8.190 nan 0.000 0.447 29 S N -0.111 115.562 115.700 -0.046 0.000 2.368 29 S HA -0.267 4.204 4.470 0.001 0.000 0.225 29 S C 1.834 176.396 174.600 -0.063 0.000 1.030 29 S CA 1.763 59.927 58.200 -0.059 0.000 0.999 29 S CB -0.538 62.633 63.200 -0.049 0.000 0.844 29 S HN 0.706 nan 8.310 nan 0.000 0.459 30 E N 1.212 121.384 120.200 -0.047 0.000 2.077 30 E HA -0.149 4.202 4.350 0.001 0.000 0.193 30 E C 2.561 179.138 176.600 -0.038 0.000 0.989 30 E CA 1.384 57.760 56.400 -0.040 0.000 0.800 30 E CB -0.202 29.479 29.700 -0.031 0.000 0.746 30 E HN 0.675 nan 8.360 nan 0.000 0.452 31 Q N 0.121 119.896 119.800 -0.040 0.000 2.119 31 Q HA -0.120 4.220 4.340 0.001 0.000 0.201 31 Q C 2.357 178.338 176.000 -0.031 0.000 0.972 31 Q CA 1.093 56.877 55.803 -0.032 0.000 0.847 31 Q CB 0.124 28.836 28.738 -0.042 0.000 0.903 31 Q HN 0.162 nan 8.270 nan 0.000 0.433 32 V N 1.145 121.029 119.914 -0.051 0.000 2.358 32 V HA -0.250 3.870 4.120 0.001 0.000 0.246 32 V C 2.551 178.592 176.094 -0.088 0.000 1.047 32 V CA 2.360 64.620 62.300 -0.067 0.000 1.035 32 V CB -1.060 30.704 31.823 -0.098 0.000 0.658 32 V HN 0.540 nan 8.190 nan 0.000 0.452 33 E N -0.694 119.446 120.200 -0.100 0.000 2.072 33 E HA -0.258 4.093 4.350 0.001 0.000 0.191 33 E C 2.399 178.983 176.600 -0.027 0.000 0.985 33 E CA 1.635 57.986 56.400 -0.083 0.000 0.801 33 E CB -0.892 28.761 29.700 -0.079 0.000 0.750 33 E HN 0.555 nan 8.360 nan 0.000 0.452 34 S N -0.410 115.281 115.700 -0.016 0.000 2.383 34 S HA -0.145 4.325 4.470 0.001 0.000 0.227 34 S C 2.331 176.949 174.600 0.031 0.000 1.026 34 S CA 2.010 60.214 58.200 0.007 0.000 0.981 34 S CB -0.528 62.674 63.200 0.004 0.000 0.818 34 S HN 0.630 nan 8.310 nan 0.000 0.472 35 T N 1.601 116.173 114.554 0.029 0.000 2.737 35 T HA -0.103 4.247 4.350 0.001 0.000 0.265 35 T C 1.916 176.674 174.700 0.097 0.000 1.038 35 T CA 1.484 63.617 62.100 0.056 0.000 1.144 35 T CB -0.406 68.481 68.868 0.031 0.000 0.866 35 T HN 0.528 nan 8.240 nan 0.000 0.434 36 Q N 0.641 120.487 119.800 0.075 0.000 2.061 36 Q HA -0.129 4.212 4.340 0.001 0.000 0.204 36 Q C 2.498 178.600 176.000 0.170 0.000 0.984 36 Q CA 1.578 57.462 55.803 0.135 0.000 0.846 36 Q CB -0.296 28.494 28.738 0.088 0.000 0.902 36 Q HN 0.542 nan 8.270 nan 0.000 0.421 37 A N 0.618 123.495 122.820 0.095 0.000 1.902 37 A HA -0.108 4.212 4.320 0.001 0.000 0.217 37 A C 2.250 179.882 177.584 0.079 0.000 1.181 37 A CA 1.667 53.748 52.037 0.073 0.000 0.623 37 A CB -0.894 18.130 19.000 0.040 0.000 0.818 37 A HN 0.555 nan 8.150 nan 0.000 0.443 38 A N -1.309 121.567 122.820 0.093 0.000 1.930 38 A HA -0.010 4.310 4.320 0.001 0.000 0.217 38 A C 2.022 179.678 177.584 0.121 0.000 1.175 38 A CA 1.525 53.616 52.037 0.089 0.000 0.627 38 A CB -0.679 18.376 19.000 0.090 0.000 0.815 38 A HN 0.681 nan 8.150 nan 0.000 0.443 39 F N 1.101 121.063 119.950 0.019 0.000 2.134 39 F HA -0.128 4.400 4.527 0.000 0.000 0.299 39 F C 2.045 177.854 175.800 0.016 0.000 1.097 39 F CA 2.102 60.113 58.000 0.018 0.000 1.264 39 F CB -0.246 38.768 39.000 0.024 0.000 1.001 39 F HN 0.355 nan 8.300 nan 0.000 0.479 40 E N -0.138 120.060 120.200 -0.004 0.000 2.274 40 E HA -0.077 4.274 4.350 0.001 0.000 0.194 40 E C 2.091 178.630 176.600 -0.102 0.000 0.996 40 E CA 0.685 57.026 56.400 -0.097 0.000 0.840 40 E CB -0.248 29.464 29.700 0.020 0.000 0.772 40 E HN 0.478 nan 8.360 nan 0.000 0.491 41 A N -0.009 122.778 122.820 -0.055 0.000 2.169 41 A HA 0.251 4.571 4.320 0.001 0.000 0.212 41 A C 1.738 179.285 177.584 -0.062 0.000 1.153 41 A CA 0.977 52.989 52.037 -0.041 0.000 0.756 41 A CB 0.140 19.136 19.000 -0.006 0.000 0.813 41 A HN 0.342 nan 8.150 nan 0.000 0.471 42 G N -2.565 106.170 108.800 -0.108 0.000 2.273 42 G HA2 0.237 4.197 3.960 0.001 0.000 0.162 42 G HA3 0.237 4.197 3.960 0.001 0.000 0.162 42 G C 0.326 175.184 174.900 -0.071 0.000 1.006 42 G CA -0.028 45.006 45.100 -0.110 0.000 0.704 42 G HN 1.326 nan 8.290 nan 0.000 0.487 43 A N 0.938 123.747 122.820 -0.018 0.000 2.450 43 A HA 0.659 4.979 4.320 0.001 0.000 0.255 43 A C 1.356 179.014 177.584 0.122 0.000 1.096 43 A CA 1.400 53.470 52.037 0.054 0.000 0.778 43 A CB 0.373 19.430 19.000 0.093 0.000 1.031 43 A HN 1.297 nan 8.150 nan 0.000 0.494 44 T N 0.202 114.819 114.554 0.106 0.000 3.040 44 T HA 0.395 4.745 4.350 0.001 0.000 0.266 44 T C 0.065 174.832 174.700 0.112 0.000 1.005 44 T CA 0.079 62.273 62.100 0.157 0.000 0.906 44 T CB -0.359 68.552 68.868 0.072 0.000 1.082 44 T HN 0.509 nan 8.240 nan 0.000 0.531 45 L N 1.492 122.764 121.223 0.081 0.000 2.409 45 L HA 0.786 5.126 4.340 0.001 0.000 0.272 45 L C -1.441 175.483 176.870 0.089 0.000 0.980 45 L CA -1.172 53.701 54.840 0.055 0.000 0.826 45 L CB 2.257 44.320 42.059 0.006 0.000 1.268 45 L HN 0.010 nan 8.230 nan 0.000 0.407 46 V N 4.551 124.517 119.914 0.088 0.000 2.347 46 V HA 0.363 4.483 4.120 0.001 0.000 0.280 46 V C -0.810 175.370 176.094 0.143 0.000 1.021 46 V CA -0.356 62.010 62.300 0.110 0.000 0.847 46 V CB 1.262 33.132 31.823 0.078 0.000 0.990 46 V HN 0.864 nan 8.190 nan 0.000 0.444 47 H N 6.239 125.368 119.070 0.098 0.000 2.782 47 H HA 0.535 5.091 4.556 0.001 0.000 0.285 47 H C -0.771 174.666 175.328 0.181 0.000 1.093 47 H CA -0.258 55.870 56.048 0.133 0.000 1.410 47 H CB 1.225 31.076 29.762 0.148 0.000 1.439 47 H HN 0.658 nan 8.280 nan 0.000 0.469 48 L N 6.820 127.946 121.223 -0.163 0.000 2.287 48 L HA 0.333 4.674 4.340 0.001 0.000 0.287 48 L C -1.168 175.702 176.870 -0.000 0.000 1.022 48 L CA -0.274 54.564 54.840 -0.003 0.000 0.814 48 L CB 0.661 42.783 42.059 0.104 0.000 1.217 48 L HN 0.759 nan 8.230 nan 0.000 0.420 49 H N 3.993 123.020 119.070 -0.072 0.000 2.492 49 H HA 0.662 5.218 4.556 0.001 0.000 0.345 49 H C -0.726 174.450 175.328 -0.254 0.000 1.136 49 H CA -0.676 55.334 56.048 -0.063 0.000 1.202 49 H CB 2.257 32.024 29.762 0.008 0.000 1.524 49 H HN 0.559 nan 8.280 nan 0.000 0.506 50 V N 0.975 120.677 119.914 -0.353 0.000 2.881 50 V HA 0.680 4.800 4.120 0.001 0.000 0.316 50 V C -0.179 175.812 176.094 -0.171 0.000 1.070 50 V CA -0.949 61.109 62.300 -0.403 0.000 0.976 50 V CB 2.286 33.648 31.823 -0.769 0.000 1.038 50 V HN 0.652 nan 8.190 nan 0.000 0.446 51 R N 1.711 122.135 120.500 -0.126 0.000 2.837 51 R HA 0.541 4.881 4.340 0.001 0.000 0.271 51 R C -0.876 175.391 176.300 -0.055 0.000 0.993 51 R CA -0.864 55.200 56.100 -0.060 0.000 0.931 51 R CB 1.625 31.901 30.300 -0.039 0.000 1.206 51 R HN 0.855 nan 8.270 nan 0.000 0.474 52 N N 0.850 119.533 118.700 -0.029 0.000 2.381 52 N HA 0.023 4.764 4.740 0.001 0.000 0.254 52 N C 0.423 175.920 175.510 -0.021 0.000 1.264 52 N CA -0.197 52.840 53.050 -0.022 0.000 0.942 52 N CB 0.625 39.107 38.487 -0.008 0.000 1.190 52 N HN 0.393 nan 8.380 nan 0.000 0.495 53 D N 0.164 120.553 120.400 -0.018 0.000 2.182 53 D HA -0.157 4.483 4.640 0.001 0.000 0.201 53 D C 0.734 177.026 176.300 -0.012 0.000 0.986 53 D CA 1.211 55.202 54.000 -0.016 0.000 0.847 53 D CB -0.170 40.622 40.800 -0.013 0.000 0.942 53 D HN 0.612 nan 8.370 nan 0.000 0.467 54 D N 0.181 120.576 120.400 -0.009 0.000 2.324 54 D HA -0.073 4.567 4.640 0.001 0.000 0.235 54 D C 0.272 176.569 176.300 -0.006 0.000 1.095 54 D CA 0.128 54.125 54.000 -0.006 0.000 0.871 54 D CB -0.303 40.496 40.800 -0.003 0.000 0.906 54 D HN 0.237 nan 8.370 nan 0.000 0.522 55 E N -1.297 118.898 120.200 -0.009 0.000 4.028 55 E HA -0.192 4.158 4.350 0.001 0.000 0.343 55 E C -0.253 176.345 176.600 -0.004 0.000 0.700 55 E CA 1.082 57.477 56.400 -0.010 0.000 1.288 55 E CB -2.256 27.438 29.700 -0.009 0.000 1.677 55 E HN 0.613 nan 8.360 nan 0.000 0.424 56 T N 0.250 114.804 114.554 0.001 0.000 2.919 56 T HA 0.356 4.707 4.350 0.001 0.000 0.302 56 T C -1.975 172.734 174.700 0.015 0.000 1.031 56 T CA -1.314 60.791 62.100 0.010 0.000 1.127 56 T CB 1.213 70.088 68.868 0.012 0.000 0.952 56 T HN -0.134 nan 8.240 nan 0.000 0.540 57 P HA 0.315 nan 4.420 nan 0.000 0.271 57 P C -0.328 177.003 177.300 0.051 0.000 1.218 57 P CA -0.093 63.039 63.100 0.052 0.000 0.780 57 P CB 0.924 32.675 31.700 0.085 0.000 0.901 58 T N -0.058 114.528 114.554 0.053 0.000 2.853 58 T HA 0.341 4.691 4.350 0.001 0.000 0.311 58 T C 0.308 175.070 174.700 0.103 0.000 1.307 58 T CA -0.365 61.770 62.100 0.057 0.000 1.019 58 T CB 0.677 69.559 68.868 0.024 0.000 1.264 58 T HN 0.150 nan 8.240 nan 0.000 0.497 59 S N 2.210 118.000 115.700 0.150 0.000 2.554 59 S HA 0.193 4.663 4.470 0.001 0.000 0.226 59 S C 0.579 175.355 174.600 0.293 0.000 0.980 59 S CA -0.505 57.860 58.200 0.275 0.000 0.939 59 S CB -0.255 63.057 63.200 0.187 0.000 0.832 59 S HN 0.720 nan 8.310 nan 0.000 0.486 60 N N 3.764 122.568 118.700 0.173 0.000 2.256 60 N HA -0.032 4.708 4.740 0.001 0.000 0.277 60 N C -1.941 173.706 175.510 0.229 0.000 1.362 60 N CA -0.977 52.155 53.050 0.136 0.000 0.861 60 N CB 0.736 39.258 38.487 0.058 0.000 1.136 60 N HN 0.052 nan 8.380 nan 0.000 0.492 61 P HA -0.054 nan 4.420 nan 0.000 0.219 61 P C 0.500 177.883 177.300 0.139 0.000 1.150 61 P CA 0.842 64.042 63.100 0.167 0.000 0.814 61 P CB 0.324 32.057 31.700 0.055 0.000 0.787 62 D N -0.667 119.785 120.400 0.086 0.000 2.144 62 D HA -0.141 4.499 4.640 0.001 0.000 0.200 62 D C 2.090 178.419 176.300 0.049 0.000 0.978 62 D CA 1.057 55.089 54.000 0.054 0.000 0.833 62 D CB -0.280 40.539 40.800 0.032 0.000 0.961 62 D HN 0.035 nan 8.370 nan 0.000 0.470 63 R N -0.130 120.392 120.500 0.036 0.000 2.075 63 R HA -0.078 4.263 4.340 0.001 0.000 0.232 63 R C 2.176 178.454 176.300 -0.037 0.000 1.126 63 R CA 0.870 56.952 56.100 -0.029 0.000 0.963 63 R CB -0.688 29.557 30.300 -0.092 0.000 0.858 63 R HN 0.045 nan 8.270 nan 0.000 0.435 64 F N 0.295 120.234 119.950 -0.018 0.000 2.134 64 F HA -0.102 4.425 4.527 0.001 0.000 0.299 64 F C 2.346 178.128 175.800 -0.031 0.000 1.097 64 F CA 1.572 59.555 58.000 -0.029 0.000 1.264 64 F CB -0.748 38.229 39.000 -0.040 0.000 1.001 64 F HN 0.180 nan 8.300 nan 0.000 0.479 65 A N 0.022 122.938 122.820 0.160 0.000 1.908 65 A HA -0.172 4.149 4.320 0.001 0.000 0.218 65 A C 2.261 179.873 177.584 0.047 0.000 1.181 65 A CA 1.653 53.735 52.037 0.075 0.000 0.627 65 A CB -1.120 17.906 19.000 0.043 0.000 0.818 65 A HN 0.394 nan 8.150 nan 0.000 0.445 66 L N -0.611 120.633 121.223 0.034 0.000 2.046 66 L HA -0.157 4.183 4.340 0.001 0.000 0.208 66 L C 2.532 179.411 176.870 0.015 0.000 1.077 66 L CA 1.144 55.994 54.840 0.016 0.000 0.747 66 L CB -0.493 41.568 42.059 0.003 0.000 0.896 66 L HN 0.266 nan 8.230 nan 0.000 0.432 67 V N -0.154 119.764 119.914 0.007 0.000 2.358 67 V HA -0.252 3.868 4.120 0.001 0.000 0.246 67 V C 2.354 178.463 176.094 0.026 0.000 1.047 67 V CA 1.439 63.739 62.300 -0.000 0.000 1.035 67 V CB -0.399 31.399 31.823 -0.041 0.000 0.658 67 V HN 0.328 nan 8.190 nan 0.000 0.452 68 L N -0.054 121.200 121.223 0.052 0.000 2.083 68 L HA -0.209 4.132 4.340 0.001 0.000 0.209 68 L C 2.619 179.499 176.870 0.017 0.000 1.083 68 L CA 1.915 56.781 54.840 0.042 0.000 0.752 68 L CB -0.539 41.552 42.059 0.054 0.000 0.899 68 L HN 0.433 nan 8.230 nan 0.000 0.433 69 E N 0.221 120.433 120.200 0.020 0.000 2.072 69 E HA -0.183 4.167 4.350 0.001 0.000 0.191 69 E C 2.182 178.797 176.600 0.025 0.000 0.985 69 E CA 1.134 57.541 56.400 0.011 0.000 0.801 69 E CB -0.122 29.585 29.700 0.013 0.000 0.750 69 E HN 0.472 nan 8.360 nan 0.000 0.452 70 G N 1.080 109.913 108.800 0.056 0.000 2.408 70 G HA2 -0.213 3.748 3.960 0.001 0.000 0.217 70 G HA3 -0.213 3.748 3.960 0.001 0.000 0.217 70 G C 1.574 176.565 174.900 0.152 0.000 1.150 70 G CA 0.660 45.844 45.100 0.140 0.000 0.776 70 G HN 0.223 nan 8.290 nan 0.000 0.542 71 I N 0.003 120.601 120.570 0.046 0.000 2.252 71 I HA -0.117 4.054 4.170 0.001 0.000 0.245 71 I C 3.001 179.077 176.117 -0.070 0.000 1.102 71 I CA 0.801 62.095 61.300 -0.010 0.000 1.385 71 I CB -0.175 37.810 38.000 -0.025 0.000 1.064 71 I HN 0.067 nan 8.210 nan 0.000 0.414 72 R N 0.603 121.068 120.500 -0.059 0.000 2.120 72 R HA -0.191 4.149 4.340 0.001 0.000 0.234 72 R C 2.307 178.539 176.300 -0.113 0.000 1.123 72 R CA 1.258 57.304 56.100 -0.089 0.000 0.975 72 R CB -0.216 30.047 30.300 -0.060 0.000 0.866 72 R HN 0.338 nan 8.270 nan 0.000 0.446 73 K N -0.188 120.145 120.400 -0.111 0.000 2.067 73 K HA -0.102 4.218 4.320 0.001 0.000 0.203 73 K C 1.409 177.824 176.600 -0.310 0.000 1.048 73 K CA 1.299 57.456 56.287 -0.217 0.000 0.954 73 K CB 0.126 32.462 32.500 -0.274 0.000 0.737 73 K HN 0.254 nan 8.250 nan 0.000 0.444 74 H N -1.206 117.816 119.070 -0.081 0.000 2.525 74 H HA 0.245 4.801 4.556 0.001 0.000 0.275 74 H C -0.185 175.064 175.328 -0.132 0.000 0.984 74 H CA 0.706 56.713 56.048 -0.068 0.000 1.264 74 H CB 0.813 30.552 29.762 -0.039 0.000 1.432 74 H HN 0.171 nan 8.280 nan 0.000 0.549 75 A N 1.644 124.338 122.820 -0.210 0.000 3.105 75 A HA 0.285 4.606 4.320 0.001 0.000 0.336 75 A C -2.587 174.551 177.584 -0.744 0.000 1.042 75 A CA -1.396 50.201 52.037 -0.733 0.000 0.851 75 A CB 0.035 18.542 19.000 -0.821 0.000 1.068 75 A HN -0.010 nan 8.150 nan 0.000 0.477 76 P HA 0.422 nan 4.420 nan 0.000 0.271 76 P C 0.657 177.866 177.300 -0.152 0.000 1.220 76 P CA 1.463 64.438 63.100 -0.208 0.000 0.768 76 P CB 1.067 32.719 31.700 -0.080 0.000 0.848 80 T N 2.168 116.714 114.554 -0.014 0.000 2.771 80 T HA 0.500 4.850 4.350 0.001 0.000 0.291 80 T C -0.517 174.186 174.700 0.004 0.000 0.954 80 T CA -0.564 61.535 62.100 -0.001 0.000 1.045 80 T CB 1.993 70.855 68.868 -0.009 0.000 0.917 80 T HN 0.648 nan 8.240 nan 0.000 0.484 81 Q N 3.092 122.908 119.800 0.026 0.000 2.397 81 Q HA 0.499 4.839 4.340 0.001 0.000 0.260 81 Q C -0.505 175.485 176.000 -0.017 0.000 1.002 81 Q CA -0.903 54.918 55.803 0.031 0.000 0.716 81 Q CB 1.534 30.336 28.738 0.107 0.000 1.258 81 Q HN 0.878 nan 8.270 nan 0.000 0.477 82 V N 1.136 121.009 119.914 -0.067 0.000 2.775 82 V HA 0.518 4.638 4.120 0.001 0.000 0.299 82 V C 0.094 176.084 176.094 -0.173 0.000 1.062 82 V CA -0.488 61.731 62.300 -0.135 0.000 1.063 82 V CB 1.559 33.141 31.823 -0.401 0.000 0.994 82 V HN 0.680 nan 8.190 nan 0.000 0.483 83 S N 2.313 117.874 115.700 -0.231 0.000 2.537 83 S HA 0.449 4.920 4.470 0.001 0.000 0.275 83 S C 0.899 175.431 174.600 -0.112 0.000 1.272 83 S CA 0.081 58.132 58.200 -0.248 0.000 1.050 83 S CB 0.969 63.689 63.200 -0.799 0.000 0.961 83 S HN 1.378 nan 8.310 nan 0.000 0.496 84 T N 1.774 116.337 114.554 0.015 0.000 3.214 84 T HA 0.396 4.746 4.350 0.001 0.000 0.264 84 T C 0.819 175.608 174.700 0.149 0.000 1.012 84 T CA -0.167 61.970 62.100 0.062 0.000 0.901 84 T CB -0.220 68.692 68.868 0.073 0.000 1.070 84 T HN 0.636 nan 8.240 nan 0.000 0.561 85 G N -0.245 108.667 108.800 0.185 0.000 2.606 85 G HA2 0.582 4.542 3.960 0.001 0.000 0.252 85 G HA3 0.582 4.542 3.960 0.001 0.000 0.252 85 G C 0.085 175.134 174.900 0.248 0.000 1.206 85 G CA -0.094 45.195 45.100 0.315 0.000 0.861 85 G HN 0.832 nan 8.290 nan 0.000 0.561 86 G N -0.639 108.334 108.800 0.288 0.000 2.356 86 G HA2 0.526 4.487 3.960 0.001 0.000 0.294 86 G HA3 0.526 4.487 3.960 0.001 0.000 0.294 86 G C -0.469 174.535 174.900 0.173 0.000 1.423 86 G CA -0.760 44.455 45.100 0.191 0.000 0.806 86 G HN 0.916 nan 8.290 nan 0.000 0.527 87 R N -0.934 119.632 120.500 0.110 0.000 2.707 87 R HA 0.652 4.992 4.340 0.001 0.000 0.270 87 R C 0.423 176.753 176.300 0.050 0.000 1.083 87 R CA 0.264 56.411 56.100 0.079 0.000 1.182 87 R CB 0.130 30.465 30.300 0.058 0.000 1.084 87 R HN 0.986 nan 8.270 nan 0.000 0.528 88 S N -0.282 115.436 115.700 0.030 0.000 2.533 88 S HA 0.411 4.881 4.470 0.001 0.000 0.282 88 S C 1.276 175.873 174.600 -0.006 0.000 1.304 88 S CA 0.142 58.342 58.200 -0.001 0.000 1.063 88 S CB 0.154 63.351 63.200 -0.005 0.000 0.881 88 S HN 1.024 nan 8.310 nan 0.000 0.493 89 G N 0.949 109.736 108.800 -0.021 0.000 2.254 89 G HA2 0.179 4.139 3.960 0.001 0.000 0.225 89 G HA3 0.179 4.139 3.960 0.001 0.000 0.225 89 G C 0.491 175.374 174.900 -0.030 0.000 1.003 89 G CA 0.194 45.279 45.100 -0.025 0.000 0.622 89 G HN 2.067 nan 8.290 nan 0.000 0.507 90 A N 0.942 123.751 122.820 -0.019 0.000 2.450 90 A HA 0.711 5.032 4.320 0.001 0.000 0.255 90 A C 1.263 178.818 177.584 -0.048 0.000 1.096 90 A CA 1.492 53.516 52.037 -0.021 0.000 0.778 90 A CB 0.510 19.516 19.000 0.011 0.000 1.031 90 A HN 1.639 nan 8.150 nan 0.000 0.494 91 G N 1.567 110.316 108.800 -0.085 0.000 3.387 91 G HA2 0.222 4.182 3.960 0.001 0.000 0.195 91 G HA3 0.222 4.182 3.960 0.001 0.000 0.195 91 G C 0.854 175.625 174.900 -0.214 0.000 1.853 91 G CA 0.343 45.352 45.100 -0.152 0.000 0.879 91 G HN 0.815 nan 8.290 nan 0.000 0.651 92 N N 0.837 119.286 118.700 -0.419 0.000 2.348 92 N HA -0.074 4.666 4.740 0.001 0.000 0.185 92 N C 1.500 176.878 175.510 -0.220 0.000 1.019 92 N CA 1.813 54.436 53.050 -0.712 0.000 0.880 92 N CB -0.320 37.580 38.487 -0.978 0.000 0.965 92 N HN 0.535 nan 8.380 nan 0.000 0.437 93 E N 0.419 120.555 120.200 -0.106 0.000 2.209 93 E HA -0.116 4.234 4.350 0.001 0.000 0.196 93 E C 1.729 178.363 176.600 0.058 0.000 0.993 93 E CA 0.943 57.342 56.400 -0.002 0.000 0.819 93 E CB -0.142 29.557 29.700 -0.002 0.000 0.745 93 E HN 0.456 nan 8.360 nan 0.000 0.477 94 R N -0.397 120.142 120.500 0.065 0.000 2.237 94 R HA -0.003 4.337 4.340 0.001 0.000 0.219 94 R C 1.486 177.867 176.300 0.136 0.000 1.080 94 R CA 1.063 57.226 56.100 0.105 0.000 0.995 94 R CB 0.056 30.419 30.300 0.104 0.000 0.875 94 R HN 0.158 nan 8.270 nan 0.000 0.462 95 G N -0.505 108.442 108.800 0.245 0.000 3.993 95 G HA2 0.416 4.376 3.960 0.001 0.000 0.294 95 G HA3 0.416 4.376 3.960 0.001 0.000 0.294 95 G C 0.020 175.037 174.900 0.194 0.000 1.043 95 G CA -0.124 45.127 45.100 0.252 0.000 0.839 95 G HN 0.247 nan 8.290 nan 0.000 0.516 99 S N 0.602 115.807 115.700 -0.826 0.000 2.507 99 S HA 0.010 4.480 4.470 0.001 0.000 0.235 99 S C 1.552 175.811 174.600 -0.568 0.000 0.988 99 S CA 0.599 58.057 58.200 -1.236 0.000 0.944 99 S CB -0.365 62.365 63.200 -0.784 0.000 0.762 99 S HN 0.427 nan 8.310 nan 0.000 0.526 100 L N 0.418 121.428 121.223 -0.355 0.000 2.551 100 L HA 0.210 4.550 4.340 0.001 0.000 0.228 100 L C 0.747 177.525 176.870 -0.155 0.000 1.153 100 L CA 0.060 54.783 54.840 -0.195 0.000 0.851 100 L CB -0.572 41.403 42.059 -0.140 0.000 0.959 100 L HN 0.258 nan 8.230 nan 0.000 0.451 101 R N -0.778 119.608 120.500 -0.190 0.000 3.209 101 R HA -0.127 4.214 4.340 0.001 0.000 0.252 101 R C -2.179 174.081 176.300 -0.067 0.000 0.958 101 R CA -0.198 55.849 56.100 -0.088 0.000 0.651 101 R CB -1.859 28.427 30.300 -0.024 0.000 1.142 101 R HN 0.292 nan 8.270 nan 0.000 0.441 102 P HA 0.084 nan 4.420 nan 0.000 0.275 102 P C 0.067 177.341 177.300 -0.042 0.000 1.266 102 P CA -0.198 62.865 63.100 -0.061 0.000 0.793 102 P CB 0.610 32.261 31.700 -0.081 0.000 1.074 106 S N 0.660 116.428 115.700 0.114 0.000 2.572 106 S HA 0.563 5.033 4.470 0.001 0.000 0.279 106 S C -0.285 174.404 174.600 0.148 0.000 1.341 106 S CA -0.018 58.291 58.200 0.182 0.000 1.043 106 S CB 1.101 64.493 63.200 0.321 0.000 0.887 106 S HN 1.959 nan 8.310 nan 0.000 0.516 107 L N 2.488 123.800 121.223 0.148 0.000 2.518 107 L HA 0.631 4.972 4.340 0.001 0.000 0.262 107 L C -0.239 176.726 176.870 0.158 0.000 0.982 107 L CA -0.332 54.585 54.840 0.129 0.000 0.873 107 L CB 1.087 43.192 42.059 0.077 0.000 1.198 107 L HN 0.982 nan 8.230 nan 0.000 0.427 108 A N 2.452 125.399 122.820 0.211 0.000 2.396 108 A HA 0.475 4.796 4.320 0.001 0.000 0.279 108 A C 1.082 178.736 177.584 0.115 0.000 1.165 108 A CA 0.352 52.536 52.037 0.246 0.000 0.824 108 A CB -0.103 19.060 19.000 0.273 0.000 1.100 108 A HN 0.856 nan 8.150 nan 0.000 0.516 109 T N 0.150 114.775 114.554 0.118 0.000 3.144 109 T HA 0.480 4.830 4.350 0.001 0.000 0.249 109 T C 0.695 175.433 174.700 0.063 0.000 1.089 109 T CA 0.354 62.499 62.100 0.074 0.000 0.989 109 T CB -0.132 68.777 68.868 0.068 0.000 0.992 109 T HN 1.279 nan 8.240 nan 0.000 0.540 110 G N -0.203 108.633 108.800 0.060 0.000 2.600 110 G HA2 0.543 4.503 3.960 0.001 0.000 0.293 110 G HA3 0.543 4.503 3.960 0.001 0.000 0.293 110 G C -1.518 173.360 174.900 -0.037 0.000 1.408 110 G CA -0.795 44.324 45.100 0.032 0.000 0.782 110 G HN 0.153 nan 8.290 nan 0.000 0.482 111 S N -1.465 114.206 115.700 -0.048 0.000 2.565 111 S HA 0.813 5.284 4.470 0.001 0.000 0.290 111 S C -0.697 173.889 174.600 -0.023 0.000 1.150 111 S CA -0.618 57.514 58.200 -0.113 0.000 1.058 111 S CB 1.763 64.898 63.200 -0.109 0.000 1.032 111 S HN 1.132 nan 8.310 nan 0.000 0.510 112 V N 2.234 122.125 119.914 -0.039 0.000 3.120 112 V HA 0.455 4.575 4.120 0.001 0.000 0.303 112 V C -1.563 174.578 176.094 0.077 0.000 1.238 112 V CA -0.993 61.351 62.300 0.073 0.000 1.008 112 V CB 2.450 34.386 31.823 0.189 0.000 1.064 112 V HN 0.838 nan 8.190 nan 0.000 0.434 113 N N 2.997 121.784 118.700 0.146 0.000 2.520 113 N HA 0.462 5.202 4.740 0.001 0.000 0.273 113 N C -0.882 174.842 175.510 0.356 0.000 1.155 113 N CA 0.089 53.243 53.050 0.174 0.000 0.967 113 N CB 0.559 39.123 38.487 0.129 0.000 1.092 113 N HN 0.482 nan 8.380 nan 0.000 0.457 114 F N 2.116 122.080 119.950 0.024 0.000 2.525 114 F HA 0.439 4.967 4.527 0.000 0.000 0.346 114 F C -1.073 174.734 175.800 0.012 0.000 1.072 114 F CA -2.041 55.958 58.000 -0.001 0.000 1.033 114 F CB 0.376 39.352 39.000 -0.040 0.000 1.324 114 F HN 0.341 nan 8.300 nan 0.000 0.491 115 P HA -0.117 nan 4.420 nan 0.000 0.216 115 P C 0.929 178.271 177.300 0.069 0.000 1.150 115 P CA 2.491 65.616 63.100 0.042 0.000 0.837 115 P CB 0.070 31.759 31.700 -0.018 0.000 0.786 116 T N -5.443 109.169 114.554 0.095 0.000 2.975 116 T HA 0.272 4.622 4.350 0.001 0.000 0.261 116 T C 0.609 175.359 174.700 0.084 0.000 0.984 116 T CA -0.457 61.688 62.100 0.075 0.000 0.911 116 T CB 0.154 69.057 68.868 0.058 0.000 1.127 116 T HN 0.194 nan 8.240 nan 0.000 0.514 117 R N -0.478 120.093 120.500 0.120 0.000 2.844 117 R HA 0.758 5.098 4.340 0.001 0.000 0.264 117 R C -1.940 174.416 176.300 0.093 0.000 1.077 117 R CA -1.003 55.151 56.100 0.090 0.000 0.953 117 R CB 0.945 31.290 30.300 0.075 0.000 1.272 117 R HN -0.054 nan 8.270 nan 0.000 0.447 118 V N 1.713 121.650 119.914 0.039 0.000 2.432 118 V HA 0.168 4.288 4.120 0.001 0.000 0.275 118 V C -0.860 175.192 176.094 -0.069 0.000 1.043 118 V CA -0.492 61.807 62.300 -0.001 0.000 0.925 118 V CB 0.850 32.666 31.823 -0.012 0.000 0.985 118 V HN 0.580 nan 8.190 nan 0.000 0.466 119 Y N 4.576 124.622 120.300 -0.422 0.000 2.594 119 Y HA 0.218 4.768 4.550 0.001 0.000 0.344 119 Y C 0.519 176.200 175.900 -0.364 0.000 1.185 119 Y CA -1.316 56.384 58.100 -0.666 0.000 1.565 119 Y CB -0.508 37.056 38.460 -1.493 0.000 1.415 119 Y HN 0.644 nan 8.280 nan 0.000 0.488 120 D N 5.046 125.271 120.400 -0.291 0.000 2.348 120 D HA 0.066 4.706 4.640 0.001 0.000 0.253 120 D C -0.443 175.624 176.300 -0.388 0.000 1.161 120 D CA 0.390 54.227 54.000 -0.271 0.000 0.876 120 D CB 0.647 41.365 40.800 -0.136 0.000 1.160 120 D HN 0.543 nan 8.370 nan 0.000 0.459 121 N N 3.488 121.994 118.700 -0.323 0.000 2.750 121 N HA 0.208 4.949 4.740 0.001 0.000 0.253 121 N C -2.689 172.745 175.510 -0.127 0.000 1.408 121 N CA -1.001 51.894 53.050 -0.258 0.000 0.780 121 N CB 1.764 40.059 38.487 -0.321 0.000 1.191 121 N HN 0.057 nan 8.380 nan 0.000 0.511 122 P HA 0.081 nan 4.420 nan 0.000 0.266 122 P C -1.671 175.615 177.300 -0.023 0.000 1.193 122 P CA -0.667 62.403 63.100 -0.051 0.000 0.770 122 P CB 0.532 32.204 31.700 -0.047 0.000 0.836 123 P HA -0.208 nan 4.420 nan 0.000 0.216 123 P C 1.394 178.711 177.300 0.029 0.000 1.150 123 P CA 1.385 64.492 63.100 0.011 0.000 0.843 123 P CB -0.047 31.659 31.700 0.010 0.000 0.787 124 E N -0.750 119.464 120.200 0.023 0.000 2.110 124 E HA -0.189 4.161 4.350 0.001 0.000 0.193 124 E C 1.802 178.453 176.600 0.084 0.000 0.988 124 E CA 0.767 57.193 56.400 0.043 0.000 0.804 124 E CB -0.423 29.284 29.700 0.012 0.000 0.745 124 E HN 0.059 nan 8.360 nan 0.000 0.458 125 L N 0.290 121.546 121.223 0.055 0.000 2.072 125 L HA -0.115 4.225 4.340 0.001 0.000 0.205 125 L C 2.238 179.202 176.870 0.157 0.000 1.079 125 L CA 1.152 56.051 54.840 0.098 0.000 0.752 125 L CB -0.379 41.692 42.059 0.021 0.000 0.906 125 L HN -0.020 nan 8.230 nan 0.000 0.436 126 V N 0.101 120.066 119.914 0.086 0.000 2.287 126 V HA -0.318 3.802 4.120 0.001 0.000 0.248 126 V C 2.303 178.451 176.094 0.090 0.000 1.053 126 V CA 2.058 64.403 62.300 0.076 0.000 1.027 126 V CB -0.870 30.979 31.823 0.042 0.000 0.646 126 V HN 0.454 nan 8.190 nan 0.000 0.447 127 D N -1.369 119.089 120.400 0.096 0.000 2.097 127 D HA -0.221 4.419 4.640 0.001 0.000 0.195 127 D C 1.719 178.086 176.300 0.112 0.000 0.989 127 D CA 1.548 55.599 54.000 0.086 0.000 0.827 127 D CB -0.322 40.528 40.800 0.083 0.000 0.966 127 D HN 0.654 nan 8.370 nan 0.000 0.456 128 W N 1.528 122.827 121.300 -0.002 0.000 2.355 128 W HA -0.095 4.565 4.660 0.001 0.000 0.309 128 W C 2.140 178.664 176.519 0.008 0.000 1.206 128 W CA 1.090 58.436 57.345 0.002 0.000 1.284 128 W CB -0.436 29.024 29.460 0.001 0.000 1.145 128 W HN -0.101 nan 8.180 nan 0.000 0.502 129 L N 0.442 121.766 121.223 0.168 0.000 2.042 129 L HA -0.227 4.113 4.340 0.001 0.000 0.210 129 L C 2.720 179.516 176.870 -0.124 0.000 1.076 129 L CA 1.544 56.377 54.840 -0.011 0.000 0.749 129 L CB -1.389 40.752 42.059 0.136 0.000 0.893 129 L HN 0.114 nan 8.230 nan 0.000 0.432 130 A N -0.111 122.675 122.820 -0.057 0.000 1.902 130 A HA -0.162 4.158 4.320 0.001 0.000 0.217 130 A C 2.515 180.028 177.584 -0.119 0.000 1.181 130 A CA 1.723 53.723 52.037 -0.062 0.000 0.623 130 A CB -0.695 18.292 19.000 -0.021 0.000 0.818 130 A HN 0.410 nan 8.150 nan 0.000 0.443 131 A N -0.443 122.277 122.820 -0.167 0.000 1.930 131 A HA -0.013 4.308 4.320 0.001 0.000 0.217 131 A C 1.317 178.724 177.584 -0.296 0.000 1.175 131 A CA 0.902 52.815 52.037 -0.206 0.000 0.627 131 A CB -0.314 18.568 19.000 -0.197 0.000 0.815 131 A HN 0.492 nan 8.150 nan 0.000 0.443 135 T N 0.838 115.250 114.554 -0.237 0.000 2.720 135 T HA -0.140 4.210 4.350 0.001 0.000 0.268 135 T C 1.147 175.579 174.700 -0.445 0.000 1.037 135 T CA 1.562 63.425 62.100 -0.396 0.000 1.144 135 T CB -0.244 68.275 68.868 -0.583 0.000 0.864 135 T HN 0.165 nan 8.240 nan 0.000 0.444 136 Y N 0.641 120.880 120.300 -0.102 0.000 2.532 136 Y HA 0.428 4.978 4.550 0.001 0.000 0.283 136 Y C 1.665 177.522 175.900 -0.072 0.000 1.181 136 Y CA -0.688 57.361 58.100 -0.085 0.000 1.256 136 Y CB -0.439 37.964 38.460 -0.096 0.000 1.112 136 Y HN 0.294 nan 8.280 nan 0.000 0.521 137 G N 1.208 110.016 108.800 0.012 0.000 2.249 137 G HA2 -0.317 3.643 3.960 0.001 0.000 0.273 137 G HA3 -0.317 3.643 3.960 0.001 0.000 0.273 137 G C -0.039 174.863 174.900 0.004 0.000 1.036 137 G CA 0.128 45.227 45.100 -0.002 0.000 0.824 137 G HN 0.407 nan 8.290 nan 0.000 0.504 138 I N -0.049 120.526 120.570 0.008 0.000 2.365 138 I HA 0.282 4.453 4.170 0.001 0.000 0.291 138 I C 0.782 176.892 176.117 -0.012 0.000 1.004 138 I CA -0.633 60.664 61.300 -0.004 0.000 1.311 138 I CB 1.488 39.485 38.000 -0.006 0.000 1.401 138 I HN 0.035 nan 8.210 nan 0.000 0.491 139 K N 8.180 128.573 120.400 -0.012 0.000 2.312 139 K HA 0.363 4.684 4.320 0.001 0.000 0.287 139 K C -2.439 174.166 176.600 0.008 0.000 1.062 139 K CA -1.476 54.808 56.287 -0.006 0.000 0.934 139 K CB 0.823 33.316 32.500 -0.013 0.000 1.027 139 K HN 0.211 nan 8.250 nan 0.000 0.478 140 P HA 0.086 nan 4.420 nan 0.000 0.278 140 P C -1.370 175.968 177.300 0.063 0.000 1.238 140 P CA -0.286 62.833 63.100 0.032 0.000 0.794 140 P CB 0.778 32.492 31.700 0.022 0.000 0.955 141 E N 2.052 122.303 120.200 0.086 0.000 2.073 141 E HA 0.268 4.619 4.350 0.001 0.000 0.269 141 E C -0.926 175.712 176.600 0.063 0.000 0.917 141 E CA -0.758 55.712 56.400 0.117 0.000 0.757 141 E CB 0.582 30.386 29.700 0.174 0.000 1.111 141 E HN 0.087 nan 8.360 nan 0.000 0.410 142 V N 5.021 124.940 119.914 0.008 0.000 2.485 142 V HA -0.008 4.112 4.120 0.001 0.000 0.287 142 V C 0.226 176.291 176.094 -0.048 0.000 1.022 142 V CA 0.183 62.477 62.300 -0.009 0.000 1.067 142 V CB 0.792 32.593 31.823 -0.036 0.000 0.967 142 V HN 0.661 nan 8.190 nan 0.000 0.479 143 E N 4.298 124.508 120.200 0.016 0.000 2.001 143 E HA 0.415 4.765 4.350 0.001 0.000 0.279 143 E C 0.112 176.656 176.600 -0.093 0.000 1.045 143 E CA -0.203 56.146 56.400 -0.084 0.000 0.833 143 E CB 1.466 31.215 29.700 0.081 0.000 1.077 143 E HN 0.688 nan 8.360 nan 0.000 0.397 144 A N 3.920 126.637 122.820 -0.173 0.000 2.478 144 A HA 0.346 4.667 4.320 0.001 0.000 0.327 144 A C 0.141 177.708 177.584 -0.029 0.000 1.431 144 A CA -0.472 51.540 52.037 -0.041 0.000 1.014 144 A CB -0.507 18.472 19.000 -0.035 0.000 1.143 144 A HN 0.513 nan 8.150 nan 0.000 0.532 145 F N 0.356 120.428 119.950 0.203 0.000 2.789 145 F HA 0.171 4.699 4.527 0.001 0.000 0.300 145 F C 0.792 176.745 175.800 0.256 0.000 1.132 145 F CA 0.508 58.666 58.000 0.264 0.000 1.404 145 F CB 0.503 39.707 39.000 0.340 0.000 1.114 145 F HN 0.437 nan 8.300 nan 0.000 0.584 146 D N -1.701 118.912 120.400 0.355 0.000 2.622 146 D HA 0.143 4.783 4.640 0.001 0.000 0.255 146 D C 0.487 176.921 176.300 0.224 0.000 1.246 146 D CA -0.534 53.656 54.000 0.316 0.000 0.795 146 D CB 1.407 42.367 40.800 0.267 0.000 1.369 146 D HN -0.106 nan 8.370 nan 0.000 0.425 147 L N 1.670 123.075 121.223 0.303 0.000 2.012 147 L HA -0.045 4.295 4.340 0.001 0.000 0.210 147 L C 1.250 178.291 176.870 0.285 0.000 1.073 147 L CA 1.962 56.986 54.840 0.305 0.000 0.748 147 L CB -0.823 41.497 42.059 0.435 0.000 0.891 147 L HN 0.529 nan 8.230 nan 0.000 0.431 151 F N 2.083 122.027 119.950 -0.010 0.000 2.134 151 F HA -0.215 4.312 4.527 0.000 0.000 0.299 151 F C 2.712 178.515 175.800 0.005 0.000 1.097 151 F CA 2.278 60.278 58.000 -0.000 0.000 1.264 151 F CB -0.262 38.746 39.000 0.013 0.000 1.001 151 F HN 0.126 nan 8.300 nan 0.000 0.479 152 Q N 0.705 120.614 119.800 0.181 0.000 2.084 152 Q HA -0.117 4.223 4.340 0.001 0.000 0.202 152 Q C 2.211 178.246 176.000 0.059 0.000 0.978 152 Q CA 1.869 57.736 55.803 0.107 0.000 0.844 152 Q CB -0.587 28.206 28.738 0.092 0.000 0.898 152 Q HN 0.309 nan 8.270 nan 0.000 0.426 153 A N 0.282 123.121 122.820 0.033 0.000 1.908 153 A HA -0.092 4.229 4.320 0.001 0.000 0.218 153 A C 2.290 179.870 177.584 -0.007 0.000 1.181 153 A CA 2.041 54.081 52.037 0.005 0.000 0.627 153 A CB -1.224 17.764 19.000 -0.020 0.000 0.818 153 A HN 0.520 nan 8.150 nan 0.000 0.445 154 A N -0.182 122.621 122.820 -0.027 0.000 1.930 154 A HA 0.381 4.702 4.320 0.001 0.000 0.217 154 A C 1.757 179.342 177.584 0.003 0.000 1.175 154 A CA 1.348 53.364 52.037 -0.035 0.000 0.627 154 A CB -1.082 17.864 19.000 -0.090 0.000 0.815 154 A HN 1.090 nan 8.150 nan 0.000 0.443 158 A N 1.002 123.824 122.820 0.003 0.000 1.933 158 A HA 0.131 4.452 4.320 0.001 0.000 0.218 158 A C 1.958 179.545 177.584 0.005 0.000 1.175 158 A CA 1.806 53.846 52.037 0.005 0.000 0.628 158 A CB -0.535 18.472 19.000 0.011 0.000 0.814 158 A HN 0.496 nan 8.150 nan 0.000 0.444 159 A N -2.142 120.682 122.820 0.007 0.000 2.169 159 A HA 0.400 4.721 4.320 0.001 0.000 0.212 159 A C 1.850 179.433 177.584 -0.001 0.000 1.153 159 A CA 1.302 53.342 52.037 0.005 0.000 0.756 159 A CB -0.723 18.283 19.000 0.009 0.000 0.813 159 A HN 1.861 nan 8.150 nan 0.000 0.471 160 G N -2.163 106.635 108.800 -0.003 0.000 2.157 160 G HA2 -0.060 3.900 3.960 0.001 0.000 0.239 160 G HA3 -0.060 3.900 3.960 0.001 0.000 0.239 160 G C 1.120 176.012 174.900 -0.014 0.000 0.982 160 G CA 0.866 45.961 45.100 -0.009 0.000 0.650 160 G HN 1.339 nan 8.290 nan 0.000 0.527 161 A N -0.642 122.172 122.820 -0.010 0.000 1.969 161 A HA 0.520 4.840 4.320 0.001 0.000 0.218 161 A C 1.138 178.711 177.584 -0.018 0.000 1.169 161 A CA 1.345 53.374 52.037 -0.014 0.000 0.635 161 A CB -0.009 18.989 19.000 -0.004 0.000 0.810 161 A HN 0.832 nan 8.150 nan 0.000 0.445 162 I N 1.031 121.595 120.570 -0.011 0.000 2.406 162 I HA 0.346 4.516 4.170 0.001 0.000 0.290 162 I C -0.545 175.565 176.117 -0.011 0.000 0.999 162 I CA -1.038 60.255 61.300 -0.011 0.000 1.124 162 I CB 2.053 40.051 38.000 -0.003 0.000 1.289 162 I HN 0.071 nan 8.210 nan 0.000 0.441 163 V N 3.072 122.977 119.914 -0.015 0.000 2.532 163 V HA 1.012 5.132 4.120 0.001 0.000 0.295 163 V C 0.546 176.635 176.094 -0.008 0.000 1.041 163 V CA -0.113 62.178 62.300 -0.014 0.000 0.926 163 V CB 0.681 32.492 31.823 -0.021 0.000 0.992 163 V HN 1.090 nan 8.190 nan 0.000 0.457 164 G N 4.289 113.086 108.800 -0.006 0.000 2.782 164 G HA2 -0.094 3.866 3.960 0.001 0.000 0.228 164 G HA3 -0.094 3.866 3.960 0.001 0.000 0.228 164 G C -2.861 172.042 174.900 0.006 0.000 1.372 164 G CA -0.404 44.695 45.100 -0.001 0.000 0.862 164 G HN 0.967 nan 8.290 nan 0.000 0.547 165 P HA 0.414 nan 4.420 nan 0.000 0.268 165 P C 0.380 177.700 177.300 0.033 0.000 1.205 165 P CA -0.301 62.813 63.100 0.023 0.000 0.771 165 P CB 0.430 32.147 31.700 0.029 0.000 0.858 166 L N 2.977 124.218 121.223 0.031 0.000 2.397 166 L HA 0.196 4.536 4.340 0.001 0.000 0.271 166 L C 0.735 177.646 176.870 0.067 0.000 1.148 166 L CA -0.032 54.826 54.840 0.030 0.000 0.825 166 L CB 0.012 42.067 42.059 -0.006 0.000 1.117 166 L HN 0.509 nan 8.230 nan 0.000 0.456 167 H N 3.709 122.765 119.070 -0.024 0.000 2.638 167 H HA 0.520 5.076 4.556 0.000 0.000 0.317 167 H C -1.068 174.221 175.328 -0.065 0.000 1.006 167 H CA -0.375 55.653 56.048 -0.033 0.000 1.222 167 H CB 1.182 30.920 29.762 -0.040 0.000 1.419 167 H HN 0.468 nan 8.280 nan 0.000 0.489 168 I N 4.095 124.315 120.570 -0.584 0.000 2.530 168 I HA 0.319 4.489 4.170 0.001 0.000 0.297 168 I C -0.947 174.736 176.117 -0.723 0.000 1.011 168 I CA -0.761 60.224 61.300 -0.524 0.000 1.107 168 I CB 1.474 39.214 38.000 -0.433 0.000 1.285 168 I HN 0.650 nan 8.210 nan 0.000 0.436 169 Q N 6.164 125.662 119.800 -0.504 0.000 2.348 169 Q HA 0.387 4.727 4.340 0.001 0.000 0.265 169 Q C -1.838 173.960 176.000 -0.336 0.000 0.998 169 Q CA -0.712 54.856 55.803 -0.391 0.000 0.831 169 Q CB 1.044 29.668 28.738 -0.191 0.000 1.251 169 Q HN 0.520 nan 8.270 nan 0.000 0.456 170 F N 3.725 123.676 119.950 0.000 0.000 2.404 170 F HA 0.271 4.798 4.527 0.000 0.000 0.359 170 F C 0.199 176.027 175.800 0.047 0.000 1.134 170 F CA -0.534 57.477 58.000 0.019 0.000 1.160 170 F CB 0.327 39.427 39.000 0.166 0.000 1.186 170 F HN 0.223 nan 8.300 nan 0.000 0.526 174 I N 2.231 122.822 120.570 0.035 0.000 2.371 174 I HA 0.229 4.400 4.170 0.001 0.000 0.290 174 I C 0.742 176.850 176.117 -0.015 0.000 1.028 174 I CA -0.497 60.775 61.300 -0.046 0.000 1.345 174 I CB 1.424 39.335 38.000 -0.149 0.000 1.407 174 I HN -0.086 nan 8.210 nan 0.000 0.501 175 K N 6.713 127.094 120.400 -0.032 0.000 2.484 175 K HA -0.053 4.268 4.320 0.001 0.000 0.280 175 K C 0.357 176.976 176.600 0.031 0.000 1.013 175 K CA 0.372 56.662 56.287 0.006 0.000 1.029 175 K CB 0.254 32.754 32.500 0.000 0.000 0.902 175 K HN 0.737 nan 8.250 nan 0.000 0.481 176 N N -0.459 118.276 118.700 0.059 0.000 2.967 176 N HA -0.197 4.543 4.740 0.001 0.000 0.212 176 N C -0.641 174.944 175.510 0.124 0.000 0.884 176 N CA 1.505 54.607 53.050 0.086 0.000 1.030 176 N CB -1.225 37.320 38.487 0.096 0.000 1.018 176 N HN 0.622 nan 8.380 nan 0.000 0.596 180 V N 1.812 121.653 119.914 -0.122 0.000 2.450 180 V HA 0.269 4.389 4.120 0.001 0.000 0.281 180 V C 0.295 176.414 176.094 0.042 0.000 1.019 180 V CA 0.748 62.990 62.300 -0.098 0.000 1.062 180 V CB -0.071 31.510 31.823 -0.404 0.000 0.979 180 V HN 0.617 nan 8.190 nan 0.000 0.477 181 D N 4.031 124.525 120.400 0.157 0.000 2.890 181 D HA 0.258 4.899 4.640 0.001 0.000 0.233 181 D C 0.731 176.997 176.300 -0.057 0.000 1.306 181 D CA -0.699 53.343 54.000 0.070 0.000 0.929 181 D CB 1.949 42.713 40.800 -0.060 0.000 1.512 181 D HN 0.372 nan 8.370 nan 0.000 0.568 182 R N 2.810 123.101 120.500 -0.348 0.000 2.073 182 R HA -0.108 4.232 4.340 0.001 0.000 0.234 182 R C 1.580 177.594 176.300 -0.476 0.000 1.134 182 R CA 1.681 57.260 56.100 -0.869 0.000 0.952 182 R CB 0.007 29.673 30.300 -1.056 0.000 0.850 182 R HN 0.471 nan 8.270 nan 0.000 0.433 183 E N -0.169 119.843 120.200 -0.313 0.000 2.110 183 E HA -0.136 4.214 4.350 0.001 0.000 0.193 183 E C 2.000 178.466 176.600 -0.223 0.000 0.988 183 E CA 1.579 57.840 56.400 -0.230 0.000 0.804 183 E CB -0.089 29.505 29.700 -0.177 0.000 0.745 183 E HN 0.238 nan 8.360 nan 0.000 0.458 184 V N 1.573 121.320 119.914 -0.278 0.000 2.358 184 V HA -0.228 3.892 4.120 0.001 0.000 0.246 184 V C 2.438 178.165 176.094 -0.612 0.000 1.047 184 V CA 1.245 63.305 62.300 -0.400 0.000 1.035 184 V CB -0.463 31.088 31.823 -0.452 0.000 0.658 184 V HN 0.167 nan 8.190 nan 0.000 0.452 185 L N 0.404 121.323 121.223 -0.507 0.000 2.046 185 L HA -0.171 4.169 4.340 0.001 0.000 0.208 185 L C 2.376 179.004 176.870 -0.403 0.000 1.077 185 L CA 1.954 56.522 54.840 -0.453 0.000 0.747 185 L CB -0.732 41.228 42.059 -0.166 0.000 0.896 185 L HN 0.377 nan 8.230 nan 0.000 0.432 186 E N -1.374 118.645 120.200 -0.302 0.000 2.077 186 E HA -0.267 4.083 4.350 0.001 0.000 0.193 186 E C 2.050 178.548 176.600 -0.170 0.000 0.989 186 E CA 1.476 57.743 56.400 -0.222 0.000 0.800 186 E CB -0.311 29.284 29.700 -0.174 0.000 0.746 186 E HN 0.523 nan 8.360 nan 0.000 0.452 187 F N 0.419 120.208 119.950 -0.268 0.000 2.186 187 F HA -0.209 4.318 4.527 0.001 0.000 0.299 187 F C 1.904 177.610 175.800 -0.157 0.000 1.090 187 F CA 1.077 58.967 58.000 -0.183 0.000 1.307 187 F CB -0.091 38.818 39.000 -0.153 0.000 1.019 187 F HN 0.003 nan 8.300 nan 0.000 0.489 188 Y N 0.198 120.219 120.300 -0.465 0.000 2.097 188 Y HA -0.220 4.331 4.550 0.000 0.000 0.282 188 Y C 2.692 178.089 175.900 -0.839 0.000 1.152 188 Y CA 1.444 59.047 58.100 -0.828 0.000 1.136 188 Y CB -1.351 36.238 38.460 -1.452 0.000 0.975 188 Y HN -0.100 nan 8.280 nan 0.000 0.498 189 V N -0.040 119.506 119.914 -0.613 0.000 2.343 189 V HA -0.306 3.814 4.120 0.001 0.000 0.247 189 V C 2.209 178.120 176.094 -0.306 0.000 1.051 189 V CA 1.971 63.970 62.300 -0.502 0.000 1.036 189 V CB -0.783 30.746 31.823 -0.490 0.000 0.654 189 V HN 0.376 nan 8.190 nan 0.000 0.451 190 Q N -0.254 119.361 119.800 -0.307 0.000 2.084 190 Q HA -0.180 4.160 4.340 0.001 0.000 0.202 190 Q C 2.376 178.171 176.000 -0.342 0.000 0.978 190 Q CA 2.141 57.784 55.803 -0.266 0.000 0.844 190 Q CB -0.377 28.217 28.738 -0.240 0.000 0.898 190 Q HN 0.651 nan 8.270 nan 0.000 0.426 191 T N 1.341 115.576 114.554 -0.531 0.000 2.737 191 T HA -0.128 4.222 4.350 0.001 0.000 0.265 191 T C 1.751 176.218 174.700 -0.388 0.000 1.038 191 T CA 0.940 62.717 62.100 -0.538 0.000 1.144 191 T CB -0.256 68.190 68.868 -0.702 0.000 0.866 191 T HN 0.134 nan 8.240 nan 0.000 0.434 192 L N 1.424 122.463 121.223 -0.307 0.000 2.046 192 L HA 0.005 4.345 4.340 0.001 0.000 0.208 192 L C 2.348 179.144 176.870 -0.123 0.000 1.077 192 L CA 1.852 56.586 54.840 -0.178 0.000 0.747 192 L CB -0.464 41.573 42.059 -0.036 0.000 0.896 192 L HN 0.075 nan 8.230 nan 0.000 0.432 193 K N -0.636 119.698 120.400 -0.111 0.000 2.097 193 K HA -0.244 4.076 4.320 0.001 0.000 0.206 193 K C 2.425 178.981 176.600 -0.073 0.000 1.049 193 K CA 1.548 57.800 56.287 -0.059 0.000 0.933 193 K CB -0.123 32.351 32.500 -0.044 0.000 0.717 193 K HN 0.333 nan 8.250 nan 0.000 0.442 194 R N 0.457 120.887 120.500 -0.116 0.000 2.075 194 R HA -0.060 4.281 4.340 0.001 0.000 0.232 194 R C 2.183 178.428 176.300 -0.092 0.000 1.126 194 R CA 1.194 57.236 56.100 -0.097 0.000 0.963 194 R CB -0.087 30.145 30.300 -0.114 0.000 0.858 194 R HN 0.182 nan 8.270 nan 0.000 0.435 195 L N -1.082 120.055 121.223 -0.143 0.000 2.127 195 L HA 0.104 4.444 4.340 0.001 0.000 0.203 195 L C 0.975 177.795 176.870 -0.083 0.000 1.080 195 L CA 0.527 55.288 54.840 -0.132 0.000 0.768 195 L CB 0.159 42.071 42.059 -0.244 0.000 0.924 195 L HN 0.025 nan 8.230 nan 0.000 0.444 196 S N -0.968 114.686 115.700 -0.077 0.000 2.279 196 S HA 0.331 4.801 4.470 0.001 0.000 0.176 196 S C -2.006 172.586 174.600 -0.014 0.000 1.554 196 S CA -1.147 57.029 58.200 -0.039 0.000 1.242 196 S CB 0.783 63.959 63.200 -0.039 0.000 1.163 196 S HN -0.147 nan 8.310 nan 0.000 0.449 197 P HA -0.067 nan 4.420 nan 0.000 0.220 197 P C 0.756 178.075 177.300 0.031 0.000 1.148 197 P CA 0.955 64.061 63.100 0.009 0.000 0.803 197 P CB 0.038 31.740 31.700 0.005 0.000 0.782 198 D N -1.340 119.077 120.400 0.029 0.000 2.328 198 D HA 0.122 4.763 4.640 0.001 0.000 0.221 198 D C 0.501 176.836 176.300 0.058 0.000 1.072 198 D CA -0.278 53.746 54.000 0.041 0.000 0.850 198 D CB -0.610 40.207 40.800 0.028 0.000 0.922 198 D HN -0.009 nan 8.370 nan 0.000 0.516 199 A N 0.807 123.666 122.820 0.065 0.000 2.407 199 A HA 0.508 4.828 4.320 0.001 0.000 0.248 199 A C 0.721 178.395 177.584 0.151 0.000 1.082 199 A CA -0.116 51.972 52.037 0.085 0.000 0.785 199 A CB 0.214 19.246 19.000 0.054 0.000 1.020 199 A HN 0.318 nan 8.150 nan 0.000 0.489 200 T N -0.098 114.560 114.554 0.172 0.000 2.945 200 T HA 0.778 5.129 4.350 0.001 0.000 0.286 200 T C -0.394 174.404 174.700 0.162 0.000 1.025 200 T CA -0.654 61.588 62.100 0.237 0.000 1.039 200 T CB 1.298 70.346 68.868 0.300 0.000 1.068 200 T HN 1.222 nan 8.240 nan 0.000 0.497 201 W N -0.420 120.869 121.300 -0.019 0.000 3.118 201 W HA 0.631 5.291 4.660 0.000 0.000 0.328 201 W C -2.037 174.412 176.519 -0.116 0.000 1.239 201 W CA -1.146 55.981 57.345 -0.364 0.000 1.176 201 W CB 0.909 30.121 29.460 -0.414 0.000 1.433 201 W HN 0.663 nan 8.180 nan 0.000 0.562 202 T N 1.506 116.044 114.554 -0.026 0.000 2.848 202 T HA 0.530 4.880 4.350 0.001 0.000 0.285 202 T C -0.053 174.810 174.700 0.272 0.000 0.995 202 T CA -0.440 61.716 62.100 0.093 0.000 0.970 202 T CB 1.730 70.682 68.868 0.141 0.000 0.976 202 T HN 0.713 nan 8.240 nan 0.000 0.441 203 G N 1.288 110.315 108.800 0.379 0.000 2.325 203 G HA2 0.609 4.569 3.960 0.001 0.000 0.298 203 G HA3 0.609 4.569 3.960 0.001 0.000 0.298 203 G C -0.671 174.359 174.900 0.218 0.000 1.134 203 G CA -0.610 44.754 45.100 0.440 0.000 0.876 203 G HN 0.935 nan 8.290 nan 0.000 0.452 204 A N 1.775 124.698 122.820 0.172 0.000 2.343 204 A HA 0.881 5.201 4.320 0.001 0.000 0.308 204 A C 0.190 177.821 177.584 0.079 0.000 1.092 204 A CA -0.228 51.859 52.037 0.084 0.000 0.751 204 A CB 1.706 20.720 19.000 0.023 0.000 1.203 204 A HN 1.322 nan 8.150 nan 0.000 0.452 205 G N 1.208 110.038 108.800 0.049 0.000 2.461 205 G HA2 0.571 4.531 3.960 0.001 0.000 0.323 205 G HA3 0.571 4.531 3.960 0.001 0.000 0.323 205 G C -1.013 173.909 174.900 0.036 0.000 1.229 205 G CA -0.372 44.754 45.100 0.043 0.000 0.941 205 G HN 0.518 nan 8.290 nan 0.000 0.477 206 I N 1.698 122.298 120.570 0.049 0.000 2.385 206 I HA 0.643 4.814 4.170 0.001 0.000 0.294 206 I C 1.128 177.261 176.117 0.027 0.000 0.988 206 I CA 1.185 62.500 61.300 0.025 0.000 1.265 206 I CB 1.377 39.380 38.000 0.004 0.000 1.388 206 I HN 1.063 nan 8.210 nan 0.000 0.480 207 G N 5.871 114.662 108.800 -0.014 0.000 2.527 207 G HA2 -0.318 3.642 3.960 0.001 0.000 0.268 207 G HA3 -0.318 3.642 3.960 0.001 0.000 0.268 207 G C 0.878 175.722 174.900 -0.094 0.000 1.175 207 G CA 0.385 45.456 45.100 -0.047 0.000 0.962 207 G HN 0.806 nan 8.290 nan 0.000 0.560 208 R N 0.384 120.768 120.500 -0.193 0.000 2.285 208 R HA 0.083 4.423 4.340 0.001 0.000 0.213 208 R C 1.723 177.808 176.300 -0.359 0.000 1.068 208 R CA 2.068 57.995 56.100 -0.287 0.000 1.004 208 R CB -0.363 29.724 30.300 -0.354 0.000 0.873 208 R HN 0.719 nan 8.270 nan 0.000 0.467 209 H N 0.037 119.059 119.070 -0.079 0.000 2.517 209 H HA 0.124 4.680 4.556 0.001 0.000 0.282 209 H C 1.577 176.824 175.328 -0.135 0.000 1.023 209 H CA -0.151 55.819 56.048 -0.128 0.000 1.169 209 H CB 0.486 30.173 29.762 -0.125 0.000 1.454 209 H HN 0.320 nan 8.280 nan 0.000 0.556 210 Q N 0.994 120.779 119.800 -0.024 0.000 2.061 210 Q HA -0.149 4.191 4.340 0.001 0.000 0.204 210 Q C 1.572 177.543 176.000 -0.048 0.000 0.984 210 Q CA 1.396 57.183 55.803 -0.026 0.000 0.846 210 Q CB 0.079 28.802 28.738 -0.025 0.000 0.902 210 Q HN 0.546 nan 8.270 nan 0.000 0.421 211 L N 0.226 121.410 121.223 -0.064 0.000 2.179 211 L HA -0.020 4.321 4.340 0.001 0.000 0.208 211 L C 1.376 178.168 176.870 -0.130 0.000 1.096 211 L CA 0.272 55.073 54.840 -0.065 0.000 0.779 211 L CB -0.306 41.728 42.059 -0.042 0.000 0.922 211 L HN 0.176 nan 8.230 nan 0.000 0.443 215 R N -0.532 119.910 120.500 -0.096 0.000 2.073 215 R HA -0.157 4.183 4.340 0.001 0.000 0.234 215 R C 1.818 178.071 176.300 -0.078 0.000 1.134 215 R CA 1.947 57.959 56.100 -0.146 0.000 0.952 215 R CB -0.273 30.038 30.300 0.017 0.000 0.850 215 R HN 0.683 nan 8.270 nan 0.000 0.433 216 W N 0.798 122.056 121.300 -0.069 0.000 2.363 216 W HA -0.015 4.645 4.660 0.001 0.000 0.296 216 W C 2.406 178.956 176.519 0.051 0.000 1.212 216 W CA 0.434 57.776 57.345 -0.005 0.000 1.260 216 W CB -1.105 28.390 29.460 0.058 0.000 1.131 216 W HN 0.043 nan 8.180 nan 0.000 0.530 217 S N 0.758 116.630 115.700 0.286 0.000 2.368 217 S HA -0.155 4.315 4.470 0.001 0.000 0.225 217 S C 2.024 176.561 174.600 -0.104 0.000 1.030 217 S CA 1.293 59.588 58.200 0.159 0.000 0.999 217 S CB -0.718 62.506 63.200 0.041 0.000 0.844 217 S HN 0.147 nan 8.310 nan 0.000 0.459 218 L N 1.274 122.387 121.223 -0.183 0.000 2.046 218 L HA -0.156 4.184 4.340 0.001 0.000 0.208 218 L C 2.590 179.323 176.870 -0.229 0.000 1.077 218 L CA 1.362 56.035 54.840 -0.279 0.000 0.747 218 L CB -0.498 41.289 42.059 -0.453 0.000 0.896 218 L HN 0.338 nan 8.230 nan 0.000 0.432 219 E N -0.140 119.926 120.200 -0.223 0.000 2.072 219 E HA -0.177 4.174 4.350 0.001 0.000 0.191 219 E C 2.023 178.647 176.600 0.039 0.000 0.985 219 E CA 0.996 57.362 56.400 -0.057 0.000 0.801 219 E CB -0.046 29.657 29.700 0.005 0.000 0.750 219 E HN 0.463 nan 8.360 nan 0.000 0.452 220 L N -0.452 120.843 121.223 0.120 0.000 2.591 220 L HA 0.181 4.522 4.340 0.001 0.000 0.228 220 L C 1.093 178.120 176.870 0.262 0.000 1.133 220 L CA 0.243 55.228 54.840 0.241 0.000 0.880 220 L CB 0.240 42.541 42.059 0.403 0.000 1.033 220 L HN 0.271 nan 8.230 nan 0.000 0.450 221 G N 0.016 108.830 108.800 0.023 0.000 2.137 221 G HA2 -0.194 3.767 3.960 0.001 0.000 0.237 221 G HA3 -0.194 3.767 3.960 0.001 0.000 0.237 221 G C 0.377 174.968 174.900 -0.514 0.000 1.002 221 G CA -0.103 44.917 45.100 -0.134 0.000 0.702 221 G HN 0.507 nan 8.290 nan 0.000 0.515 222 G N -1.497 106.747 108.800 -0.926 0.000 2.642 222 G HA2 0.698 4.658 3.960 0.001 0.000 0.291 222 G HA3 0.698 4.658 3.960 0.001 0.000 0.291 222 G C -0.394 173.758 174.900 -1.246 0.000 1.345 222 G CA -0.725 43.249 45.100 -1.876 0.000 1.043 222 G HN 0.351 nan 8.290 nan 0.000 0.528 223 H N -2.148 116.546 119.070 -0.625 0.000 2.676 223 H HA 0.484 5.040 4.556 0.000 0.000 0.352 223 H C -0.613 174.628 175.328 -0.146 0.000 1.193 223 H CA -0.389 55.500 56.048 -0.265 0.000 1.243 223 H CB 1.744 31.418 29.762 -0.147 0.000 1.751 223 H HN 0.445 nan 8.280 nan 0.000 0.567 224 C N 0.822 120.154 119.300 0.054 0.000 2.397 224 C HA 0.590 5.050 4.460 0.001 0.000 0.343 224 C C 0.498 175.521 174.990 0.055 0.000 1.188 224 C CA -0.691 58.350 59.018 0.038 0.000 1.992 224 C CB 1.499 29.249 27.740 0.016 0.000 2.358 224 C HN 0.740 nan 8.230 nan 0.000 0.518 225 R N 0.814 121.342 120.500 0.048 0.000 2.621 225 R HA 0.683 5.023 4.340 0.001 0.000 0.284 225 R C -0.814 175.504 176.300 0.030 0.000 0.998 225 R CA 0.106 56.231 56.100 0.041 0.000 0.895 225 R CB 2.017 32.336 30.300 0.032 0.000 1.195 225 R HN 0.878 nan 8.270 nan 0.000 0.450 226 T N 1.224 115.798 114.554 0.033 0.000 2.696 226 T HA 0.863 5.213 4.350 0.001 0.000 0.291 226 T C -1.075 173.646 174.700 0.035 0.000 1.095 226 T CA 0.141 62.257 62.100 0.026 0.000 1.026 226 T CB 1.611 70.491 68.868 0.021 0.000 1.390 226 T HN 1.002 nan 8.240 nan 0.000 0.513 227 G N 0.020 108.837 108.800 0.028 0.000 2.362 227 G HA2 0.065 4.026 3.960 0.001 0.000 0.656 227 G HA3 0.065 4.026 3.960 0.001 0.000 0.656 227 G C 0.264 175.176 174.900 0.020 0.000 1.376 227 G CA -0.295 44.825 45.100 0.034 0.000 0.971 227 G HN 0.836 nan 8.290 nan 0.000 0.636 228 L N 0.142 121.374 121.223 0.017 0.000 2.265 228 L HA 0.015 4.355 4.340 0.001 0.000 0.215 228 L C 2.682 179.547 176.870 -0.008 0.000 1.117 228 L CA 1.852 56.693 54.840 0.001 0.000 0.782 228 L CB -0.144 41.914 42.059 -0.001 0.000 0.914 228 L HN 0.881 nan 8.230 nan 0.000 0.441 229 E N 0.527 120.727 120.200 0.001 0.000 2.118 229 E HA -0.255 4.095 4.350 0.001 0.000 0.195 229 E C 1.263 177.847 176.600 -0.026 0.000 0.992 229 E CA 1.760 58.146 56.400 -0.023 0.000 0.804 229 E CB 0.156 29.861 29.700 0.009 0.000 0.741 229 E HN 0.484 nan 8.360 nan 0.000 0.458 230 D N -0.457 119.937 120.400 -0.009 0.000 2.277 230 D HA 0.034 4.674 4.640 0.001 0.000 0.209 230 D C 0.062 176.350 176.300 -0.020 0.000 0.970 230 D CA 0.482 54.474 54.000 -0.013 0.000 0.874 230 D CB 0.188 40.987 40.800 -0.002 0.000 0.982 230 D HN 0.057 nan 8.370 nan 0.000 0.504 231 N N -0.359 118.330 118.700 -0.018 0.000 2.493 231 N HA 0.043 4.783 4.740 0.001 0.000 0.279 231 N C 0.106 175.603 175.510 -0.021 0.000 1.082 231 N CA -0.366 52.669 53.050 -0.024 0.000 0.963 231 N CB 1.865 40.335 38.487 -0.027 0.000 1.627 231 N HN -0.217 nan 8.380 nan 0.000 0.499 232 V N 0.310 120.209 119.914 -0.024 0.000 3.506 232 V HA 0.512 4.632 4.120 0.001 0.000 0.263 232 V C 0.515 176.596 176.094 -0.020 0.000 1.203 232 V CA 0.432 62.720 62.300 -0.020 0.000 1.133 232 V CB -0.318 31.492 31.823 -0.020 0.000 0.802 232 V HN 0.426 nan 8.190 nan 0.000 0.459 233 R N 0.368 120.853 120.500 -0.026 0.000 2.368 233 R HA 0.459 4.800 4.340 0.001 0.000 0.302 233 R C 0.609 176.893 176.300 -0.026 0.000 1.002 233 R CA -0.549 55.535 56.100 -0.027 0.000 0.929 233 R CB 2.044 32.323 30.300 -0.035 0.000 1.073 233 R HN 0.268 nan 8.270 nan 0.000 0.464 234 L N 1.869 123.080 121.223 -0.021 0.000 2.179 234 L HA -0.084 4.256 4.340 0.001 0.000 0.208 234 L C 0.062 176.918 176.870 -0.023 0.000 1.096 234 L CA 1.874 56.703 54.840 -0.018 0.000 0.779 234 L CB -0.000 42.051 42.059 -0.013 0.000 0.922 234 L HN 0.806 nan 8.230 nan 0.000 0.443 235 D N -4.755 115.629 120.400 -0.026 0.000 2.759 235 D HA 0.116 4.757 4.640 0.001 0.000 0.321 235 D C 0.448 176.727 176.300 -0.035 0.000 1.267 235 D CA -0.647 53.335 54.000 -0.031 0.000 0.933 235 D CB 0.533 41.319 40.800 -0.024 0.000 1.431 235 D HN -0.229 nan 8.370 nan 0.000 0.504 236 K N -0.920 119.457 120.400 -0.037 0.000 2.103 236 K HA -0.111 4.210 4.320 0.001 0.000 0.207 236 K C 0.669 177.252 176.600 -0.028 0.000 1.048 236 K CA 1.485 57.749 56.287 -0.038 0.000 0.930 236 K CB -0.149 32.329 32.500 -0.037 0.000 0.716 236 K HN 0.334 nan 8.250 nan 0.000 0.444 237 N N -0.437 118.249 118.700 -0.023 0.000 2.325 237 N HA 0.004 4.744 4.740 0.001 0.000 0.182 237 N C -0.403 175.097 175.510 -0.017 0.000 1.088 237 N CA 0.463 53.502 53.050 -0.018 0.000 0.879 237 N CB 1.051 39.529 38.487 -0.015 0.000 0.983 237 N HN 0.020 nan 8.380 nan 0.000 0.471 238 T N 1.168 115.711 114.554 -0.018 0.000 2.824 238 T HA 0.465 4.816 4.350 0.001 0.000 0.282 238 T C 0.263 174.953 174.700 -0.017 0.000 0.993 238 T CA -0.592 61.499 62.100 -0.015 0.000 0.967 238 T CB 2.116 70.976 68.868 -0.013 0.000 0.960 238 T HN -0.115 nan 8.240 nan 0.000 0.441 239 L N 2.210 123.425 121.223 -0.015 0.000 2.417 239 L HA 0.546 4.886 4.340 0.001 0.000 0.268 239 L C 0.933 177.796 176.870 -0.012 0.000 1.158 239 L CA -0.853 53.978 54.840 -0.015 0.000 0.819 239 L CB 0.509 42.560 42.059 -0.013 0.000 1.112 239 L HN 0.750 nan 8.230 nan 0.000 0.458 240 A N 4.677 127.490 122.820 -0.012 0.000 2.454 240 A HA 0.294 4.614 4.320 0.001 0.000 0.260 240 A C -1.480 176.101 177.584 -0.006 0.000 1.106 240 A CA -1.054 50.978 52.037 -0.008 0.000 0.780 240 A CB -0.080 18.916 19.000 -0.007 0.000 1.044 240 A HN 0.616 nan 8.150 nan 0.000 0.498 241 P HA -0.013 nan 4.420 nan 0.000 0.229 241 P C 0.193 177.492 177.300 -0.002 0.000 1.160 241 P CA 1.337 64.434 63.100 -0.004 0.000 0.777 241 P CB 0.062 31.760 31.700 -0.003 0.000 0.814 242 S N -2.840 112.860 115.700 0.000 0.000 2.636 242 S HA 0.278 4.748 4.470 0.001 0.000 0.266 242 S C 0.519 175.124 174.600 0.008 0.000 1.147 242 S CA -0.849 57.354 58.200 0.004 0.000 0.815 242 S CB 0.182 63.385 63.200 0.006 0.000 1.119 242 S HN -0.253 nan 8.310 nan 0.000 0.470 243 N N 0.607 119.316 118.700 0.015 0.000 2.244 243 N HA -0.019 4.722 4.740 0.001 0.000 0.183 243 N C 1.954 177.479 175.510 0.025 0.000 1.016 243 N CA 1.437 54.501 53.050 0.023 0.000 0.866 243 N CB -0.687 37.820 38.487 0.033 0.000 0.980 243 N HN 0.775 nan 8.380 nan 0.000 0.430 244 A N 1.168 124.002 122.820 0.024 0.000 1.933 244 A HA -0.019 4.302 4.320 0.001 0.000 0.218 244 A C 2.369 179.961 177.584 0.014 0.000 1.175 244 A CA 1.776 53.827 52.037 0.023 0.000 0.628 244 A CB -0.600 18.413 19.000 0.022 0.000 0.814 244 A HN 0.313 nan 8.150 nan 0.000 0.444 245 A N -0.346 122.480 122.820 0.010 0.000 1.933 245 A HA -0.002 4.319 4.320 0.001 0.000 0.218 245 A C 2.132 179.719 177.584 0.006 0.000 1.175 245 A CA 1.439 53.479 52.037 0.005 0.000 0.628 245 A CB -0.508 18.494 19.000 0.002 0.000 0.814 245 A HN 0.478 nan 8.150 nan 0.000 0.444 246 L N -0.702 120.526 121.223 0.008 0.000 2.109 246 L HA -0.106 4.234 4.340 0.001 0.000 0.207 246 L C 2.442 179.320 176.870 0.013 0.000 1.086 246 L CA 0.684 55.529 54.840 0.008 0.000 0.760 246 L CB -0.448 41.616 42.059 0.009 0.000 0.910 246 L HN 0.224 nan 8.230 nan 0.000 0.437 247 V N -0.070 119.854 119.914 0.017 0.000 2.407 247 V HA -0.280 3.840 4.120 0.001 0.000 0.248 247 V C 2.663 178.764 176.094 0.011 0.000 1.055 247 V CA 1.737 64.048 62.300 0.018 0.000 1.049 247 V CB -0.674 31.163 31.823 0.023 0.000 0.662 247 V HN 0.451 nan 8.190 nan 0.000 0.455 248 R N -0.211 120.293 120.500 0.008 0.000 2.091 248 R HA -0.212 4.128 4.340 0.001 0.000 0.238 248 R C 2.394 178.699 176.300 0.009 0.000 1.136 248 R CA 1.826 57.929 56.100 0.004 0.000 0.959 248 R CB -0.200 30.102 30.300 0.002 0.000 0.856 248 R HN 0.600 nan 8.270 nan 0.000 0.437 249 Q N -0.375 119.431 119.800 0.010 0.000 2.061 249 Q HA -0.155 4.185 4.340 0.001 0.000 0.204 249 Q C 2.155 178.169 176.000 0.023 0.000 0.984 249 Q CA 1.936 57.747 55.803 0.013 0.000 0.846 249 Q CB 0.012 28.755 28.738 0.008 0.000 0.902 249 Q HN 0.234 nan 8.270 nan 0.000 0.421 250 V N 0.725 120.652 119.914 0.022 0.000 2.358 250 V HA -0.233 3.888 4.120 0.001 0.000 0.246 250 V C 2.234 178.349 176.094 0.035 0.000 1.047 250 V CA 1.655 63.973 62.300 0.030 0.000 1.035 250 V CB -0.913 30.923 31.823 0.023 0.000 0.658 250 V HN 0.379 nan 8.190 nan 0.000 0.452 251 A N -0.312 122.522 122.820 0.023 0.000 1.933 251 A HA -0.245 4.076 4.320 0.001 0.000 0.218 251 A C 2.171 179.771 177.584 0.027 0.000 1.175 251 A CA 1.888 53.936 52.037 0.019 0.000 0.628 251 A CB -0.422 18.580 19.000 0.003 0.000 0.814 251 A HN 0.626 nan 8.150 nan 0.000 0.444 252 E N -0.266 119.950 120.200 0.027 0.000 2.106 252 E HA -0.099 4.251 4.350 0.001 0.000 0.192 252 E C 1.879 178.509 176.600 0.050 0.000 0.984 252 E CA 0.971 57.387 56.400 0.027 0.000 0.806 252 E CB -0.245 29.466 29.700 0.018 0.000 0.750 252 E HN 0.626 nan 8.360 nan 0.000 0.458 253 L N 0.336 121.610 121.223 0.084 0.000 2.131 253 L HA -0.211 4.129 4.340 0.001 0.000 0.210 253 L C 2.507 179.520 176.870 0.238 0.000 1.092 253 L CA 0.539 55.485 54.840 0.177 0.000 0.759 253 L CB -0.337 41.836 42.059 0.191 0.000 0.903 253 L HN 0.325 nan 8.230 nan 0.000 0.435 254 C N 0.198 119.579 119.300 0.136 0.000 2.432 254 C HA -0.189 4.272 4.460 0.001 0.000 0.277 254 C C 3.258 178.311 174.990 0.104 0.000 1.249 254 C CA 1.412 60.500 59.018 0.116 0.000 1.725 254 C CB -1.065 26.710 27.740 0.059 0.000 2.028 254 C HN 0.664 nan 8.230 nan 0.000 0.477 255 E N 0.358 120.594 120.200 0.060 0.000 2.110 255 E HA -0.268 4.083 4.350 0.001 0.000 0.193 255 E C 1.796 178.401 176.600 0.008 0.000 0.988 255 E CA 1.486 57.903 56.400 0.028 0.000 0.804 255 E CB -0.743 28.963 29.700 0.010 0.000 0.745 255 E HN 0.831 nan 8.360 nan 0.000 0.458 256 E N -1.398 118.796 120.200 -0.010 0.000 2.110 256 E HA -0.145 4.205 4.350 0.001 0.000 0.193 256 E C 1.325 177.780 176.600 -0.241 0.000 0.988 256 E CA 1.187 57.502 56.400 -0.141 0.000 0.804 256 E CB -0.175 29.405 29.700 -0.200 0.000 0.745 256 E HN 0.731 nan 8.360 nan 0.000 0.458 257 Y N -0.778 119.531 120.300 0.015 0.000 2.461 257 Y HA 0.242 4.792 4.550 0.000 0.000 0.277 257 Y C 1.423 177.329 175.900 0.010 0.000 1.182 257 Y CA 0.457 58.568 58.100 0.018 0.000 1.276 257 Y CB 0.910 39.384 38.460 0.023 0.000 1.087 257 Y HN 0.236 nan 8.280 nan 0.000 0.519 258 G N 0.859 109.713 108.800 0.089 0.000 2.168 258 G HA2 -0.326 3.634 3.960 0.001 0.000 0.263 258 G HA3 -0.326 3.634 3.960 0.001 0.000 0.263 258 G C 0.321 175.256 174.900 0.058 0.000 0.977 258 G CA -0.229 44.905 45.100 0.056 0.000 0.659 258 G HN 0.347 nan 8.290 nan 0.000 0.533 259 R N 1.288 121.835 120.500 0.078 0.000 2.229 259 R HA 0.417 4.758 4.340 0.001 0.000 0.328 259 R C -2.272 174.050 176.300 0.037 0.000 1.009 259 R CA -1.696 54.434 56.100 0.048 0.000 0.864 259 R CB 1.488 31.811 30.300 0.037 0.000 1.085 259 R HN 0.166 nan 8.270 nan 0.000 0.453 260 P HA 0.018 nan 4.420 nan 0.000 0.275 260 P C -0.196 177.112 177.300 0.014 0.000 1.228 260 P CA -0.295 62.814 63.100 0.015 0.000 0.786 260 P CB 0.829 32.534 31.700 0.009 0.000 0.927 261 V N 2.613 122.530 119.914 0.005 0.000 2.446 261 V HA 0.147 4.268 4.120 0.001 0.000 0.276 261 V C 1.199 177.287 176.094 -0.010 0.000 1.030 261 V CA -0.119 62.180 62.300 -0.001 0.000 1.033 261 V CB -0.271 31.543 31.823 -0.015 0.000 0.993 261 V HN 0.720 nan 8.190 nan 0.000 0.477 262 A N 5.068 127.887 122.820 -0.002 0.000 2.498 262 A HA 0.458 4.778 4.320 0.001 0.000 0.239 262 A C 0.932 178.499 177.584 -0.028 0.000 1.068 262 A CA 0.272 52.303 52.037 -0.011 0.000 0.766 262 A CB 0.026 19.020 19.000 -0.011 0.000 1.003 262 A HN 1.016 nan 8.150 nan 0.000 0.497 263 T N -0.489 114.049 114.554 -0.027 0.000 2.754 263 T HA 0.495 4.845 4.350 0.001 0.000 0.286 263 T C 1.430 176.129 174.700 -0.001 0.000 0.997 263 T CA -0.021 62.061 62.100 -0.030 0.000 0.982 263 T CB 0.885 69.740 68.868 -0.022 0.000 1.027 263 T HN 1.227 nan 8.240 nan 0.000 0.529 264 A N 0.650 123.495 122.820 0.042 0.000 1.902 264 A HA 0.166 4.486 4.320 0.001 0.000 0.217 264 A C 2.647 180.254 177.584 0.038 0.000 1.181 264 A CA 1.880 53.974 52.037 0.094 0.000 0.623 264 A CB -1.583 17.541 19.000 0.207 0.000 0.818 264 A HN 1.221 nan 8.150 nan 0.000 0.443 265 A N -0.919 121.917 122.820 0.026 0.000 1.930 265 A HA -0.171 4.149 4.320 0.001 0.000 0.217 265 A C 2.124 179.703 177.584 -0.008 0.000 1.175 265 A CA 1.576 53.618 52.037 0.008 0.000 0.627 265 A CB -0.487 18.518 19.000 0.009 0.000 0.815 265 A HN 0.652 nan 8.150 nan 0.000 0.443 266 Q N -0.711 119.082 119.800 -0.012 0.000 2.079 266 Q HA -0.046 4.294 4.340 0.001 0.000 0.200 266 Q C 2.437 178.410 176.000 -0.045 0.000 0.974 266 Q CA 1.200 56.990 55.803 -0.021 0.000 0.840 266 Q CB -0.352 28.377 28.738 -0.015 0.000 0.898 266 Q HN 0.674 nan 8.270 nan 0.000 0.430 267 A N 1.326 124.113 122.820 -0.055 0.000 1.902 267 A HA -0.207 4.114 4.320 0.001 0.000 0.217 267 A C 1.985 179.501 177.584 -0.114 0.000 1.181 267 A CA 1.346 53.319 52.037 -0.106 0.000 0.623 267 A CB -0.373 18.577 19.000 -0.084 0.000 0.818 267 A HN 0.209 nan 8.150 nan 0.000 0.443 268 R N -0.695 119.764 120.500 -0.068 0.000 2.115 268 R HA -0.100 4.241 4.340 0.001 0.000 0.230 268 R C 2.289 178.554 176.300 -0.059 0.000 1.111 268 R CA 1.173 57.235 56.100 -0.063 0.000 0.976 268 R CB -0.234 30.045 30.300 -0.036 0.000 0.870 268 R HN 0.707 nan 8.270 nan 0.000 0.445 269 E N 1.508 121.679 120.200 -0.048 0.000 2.047 269 E HA -0.118 4.233 4.350 0.001 0.000 0.191 269 E C 0.866 177.440 176.600 -0.044 0.000 0.987 269 E CA 0.738 57.116 56.400 -0.036 0.000 0.799 269 E CB -0.008 29.678 29.700 -0.023 0.000 0.752 269 E HN 0.156 nan 8.360 nan 0.000 0.449 273 L N 1.165 122.363 121.223 -0.042 0.000 2.365 273 L HA 0.790 5.131 4.340 0.001 0.000 0.267 273 L C 1.305 178.158 176.870 -0.028 0.000 1.033 273 L CA -0.763 54.054 54.840 -0.038 0.000 0.802 273 L CB 0.689 42.718 42.059 -0.049 0.000 1.267 273 L HN 0.456 nan 8.230 nan 0.000 0.457 274 G N 0.000 108.785 108.800 -0.024 0.000 5.446 274 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 274 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 274 G CA 0.000 45.088 45.100 -0.019 0.000 0.502 274 G HN 0.000 nan 8.290 nan 0.000 0.925