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 1xcg_1_B DATA FIRST_RESID 3 DATA SEQUENCE AIRKKLVIVG DGACGKTCLL IVNSKDQFPE VYVPTVFENY VADIEVDGKQ DATA SEQUENCE VELALWDTAG QEDYDRLRPL SYPDTDVILM CFSIDSPDSL ENIPEKWTPE DATA SEQUENCE VKHFCPNVPI ILVGNKKDLR NDEHTRRELA KMKQEPVKPE EGRDMANRIG DATA SEQUENCE AFGYMECSAK TKDGVREVFE MATRAALQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 3 A HA 0.000 nan 4.320 nan 0.000 0.244 3 A C 0.000 177.586 177.584 0.003 0.000 1.274 3 A CA 0.000 52.037 52.037 0.000 0.000 0.836 3 A CB 0.000 18.998 19.000 -0.003 0.000 0.831 4 I N 2.668 123.241 120.570 0.004 0.000 2.308 4 I HA 0.306 4.475 4.170 -0.002 0.000 0.293 4 I C 0.672 176.794 176.117 0.009 0.000 1.078 4 I CA 0.117 61.420 61.300 0.006 0.000 1.292 4 I CB 0.622 38.626 38.000 0.007 0.000 1.423 4 I HN 0.486 nan 8.210 nan 0.000 0.493 5 R N 6.632 127.139 120.500 0.012 0.000 2.294 5 R HA 0.544 4.883 4.340 -0.002 0.000 0.319 5 R C -0.638 175.677 176.300 0.025 0.000 0.984 5 R CA -0.857 55.255 56.100 0.019 0.000 0.861 5 R CB 1.583 31.897 30.300 0.022 0.000 1.104 5 R HN 0.432 nan 8.270 nan 0.000 0.451 6 K N 2.312 122.734 120.400 0.036 0.000 2.435 6 K HA 0.314 4.633 4.320 -0.002 0.000 0.251 6 K C -0.866 175.775 176.600 0.069 0.000 0.954 6 K CA -0.857 55.452 56.287 0.036 0.000 0.820 6 K CB 2.980 35.492 32.500 0.020 0.000 1.292 6 K HN 0.387 nan 8.250 nan 0.000 0.436 7 K N 2.771 123.200 120.400 0.048 0.000 2.274 7 K HA 0.426 4.745 4.320 -0.002 0.000 0.262 7 K C -1.180 175.437 176.600 0.028 0.000 0.961 7 K CA -0.611 55.715 56.287 0.064 0.000 0.833 7 K CB 1.109 33.594 32.500 -0.025 0.000 1.102 7 K HN 0.593 nan 8.250 nan 0.000 0.436 8 L N 4.896 126.191 121.223 0.121 0.000 2.341 8 L HA 0.532 4.871 4.340 -0.002 0.000 0.278 8 L C -1.567 175.386 176.870 0.138 0.000 1.005 8 L CA -0.860 54.046 54.840 0.110 0.000 0.818 8 L CB 1.814 43.979 42.059 0.176 0.000 1.259 8 L HN 0.447 nan 8.230 nan 0.000 0.418 9 V N 6.384 126.332 119.914 0.055 0.000 2.487 9 V HA 0.385 4.504 4.120 -0.002 0.000 0.298 9 V C -0.052 176.096 176.094 0.090 0.000 1.028 9 V CA -0.492 61.870 62.300 0.103 0.000 0.860 9 V CB 1.835 33.685 31.823 0.046 0.000 0.991 9 V HN 0.657 nan 8.190 nan 0.000 0.427 10 I N 6.649 127.278 120.570 0.098 0.000 2.342 10 I HA 0.607 4.776 4.170 -0.002 0.000 0.291 10 I C -0.232 175.857 176.117 -0.047 0.000 1.010 10 I CA -0.151 61.154 61.300 0.009 0.000 1.308 10 I CB 1.193 39.193 38.000 0.001 0.000 1.400 10 I HN 0.597 nan 8.210 nan 0.000 0.488 11 V N 5.518 125.354 119.914 -0.130 0.000 3.046 11 V HA 1.114 5.233 4.120 -0.002 0.000 0.316 11 V C -0.297 175.432 176.094 -0.609 0.000 1.104 11 V CA 0.275 62.370 62.300 -0.342 0.000 1.006 11 V CB 1.418 33.132 31.823 -0.182 0.000 1.058 11 V HN 1.048 nan 8.190 nan 0.000 0.440 12 G N 1.621 109.650 108.800 -1.287 0.000 2.368 12 G HA2 0.248 4.206 3.960 -0.002 0.000 0.302 12 G HA3 0.248 4.206 3.960 -0.002 0.000 0.302 12 G C -1.679 172.787 174.900 -0.723 0.000 1.329 12 G CA -0.471 43.920 45.100 -1.181 0.000 0.935 12 G HN 0.935 nan 8.290 nan 0.000 0.590 13 D N -0.086 120.305 120.400 -0.015 0.000 2.368 13 D HA 0.466 5.105 4.640 -0.002 0.000 0.240 13 D C 1.277 177.634 176.300 0.095 0.000 1.169 13 D CA 1.062 55.219 54.000 0.262 0.000 0.906 13 D CB 0.701 41.680 40.800 0.297 0.000 1.187 13 D HN 0.744 nan 8.370 nan 0.000 0.435 14 G N -0.779 108.096 108.800 0.126 0.000 2.594 14 G HA2 0.357 4.316 3.960 -0.002 0.000 0.243 14 G HA3 0.357 4.316 3.960 -0.002 0.000 0.243 14 G C 0.751 175.685 174.900 0.058 0.000 1.229 14 G CA 0.117 45.262 45.100 0.075 0.000 0.843 14 G HN 0.758 nan 8.290 nan 0.000 0.578 15 A N -1.136 121.707 122.820 0.039 0.000 2.822 15 A HA -0.307 4.012 4.320 -0.002 0.000 0.279 15 A C 1.910 179.511 177.584 0.028 0.000 1.356 15 A CA 2.041 54.097 52.037 0.032 0.000 0.961 15 A CB -2.195 16.829 19.000 0.040 0.000 0.977 15 A HN 2.308 nan 8.150 nan 0.000 0.650 16 C N -1.056 118.257 119.300 0.023 0.000 2.449 16 C HA 0.527 4.985 4.460 -0.002 0.000 0.322 16 C C 1.877 176.854 174.990 -0.022 0.000 1.309 16 C CA 0.311 59.335 59.018 0.009 0.000 1.657 16 C CB -1.718 26.037 27.740 0.024 0.000 1.718 16 C HN 2.548 nan 8.230 nan 0.000 0.596 17 G N 1.679 110.471 108.800 -0.013 0.000 2.198 17 G HA2 -0.277 3.682 3.960 -0.002 0.000 0.257 17 G HA3 -0.277 3.682 3.960 -0.002 0.000 0.257 17 G C 0.813 175.690 174.900 -0.038 0.000 1.042 17 G CA 0.676 45.766 45.100 -0.017 0.000 0.791 17 G HN 0.685 nan 8.290 nan 0.000 0.502 18 K N -0.748 119.621 120.400 -0.051 0.000 2.009 18 K HA -0.109 4.210 4.320 -0.002 0.000 0.210 18 K C 2.666 179.209 176.600 -0.095 0.000 1.049 18 K CA 1.943 58.188 56.287 -0.070 0.000 0.929 18 K CB -0.399 32.056 32.500 -0.075 0.000 0.714 18 K HN 0.360 nan 8.250 nan 0.000 0.440 19 T N 0.961 115.465 114.554 -0.082 0.000 2.699 19 T HA -0.230 4.119 4.350 -0.002 0.000 0.268 19 T C 2.101 176.709 174.700 -0.154 0.000 1.036 19 T CA 1.329 63.363 62.100 -0.111 0.000 1.147 19 T CB -0.515 68.332 68.868 -0.034 0.000 0.862 19 T HN 0.353 nan 8.240 nan 0.000 0.446 20 C N 0.746 119.986 119.300 -0.099 0.000 2.446 20 C HA 0.061 4.520 4.460 -0.002 0.000 0.277 20 C C 2.574 177.523 174.990 -0.067 0.000 1.275 20 C CA 0.292 59.257 59.018 -0.089 0.000 1.727 20 C CB -1.379 26.349 27.740 -0.020 0.000 2.010 20 C HN 0.486 nan 8.230 nan 0.000 0.486 21 L N 0.881 122.080 121.223 -0.041 0.000 2.013 21 L HA -0.146 4.193 4.340 -0.002 0.000 0.212 21 L C 2.223 179.058 176.870 -0.057 0.000 1.073 21 L CA 2.055 56.898 54.840 0.006 0.000 0.753 21 L CB -0.847 41.232 42.059 0.033 0.000 0.890 21 L HN 0.354 nan 8.230 nan 0.000 0.432 22 L N -1.559 119.518 121.223 -0.244 0.000 2.217 22 L HA -0.180 4.159 4.340 -0.002 0.000 0.211 22 L C 2.447 178.992 176.870 -0.543 0.000 1.107 22 L CA 0.954 55.452 54.840 -0.569 0.000 0.783 22 L CB -0.366 40.962 42.059 -1.219 0.000 0.919 22 L HN 0.270 nan 8.230 nan 0.000 0.442 23 I N -0.418 119.953 120.570 -0.331 0.000 2.286 23 I HA -0.212 3.957 4.170 -0.002 0.000 0.245 23 I C 2.456 178.510 176.117 -0.106 0.000 1.104 23 I CA 1.200 62.436 61.300 -0.106 0.000 1.397 23 I CB -0.160 37.785 38.000 -0.092 0.000 1.072 23 I HN 0.131 nan 8.210 nan 0.000 0.417 24 V N -0.899 118.955 119.914 -0.100 0.000 2.358 24 V HA -0.227 3.892 4.120 -0.002 0.000 0.246 24 V C 2.093 178.141 176.094 -0.077 0.000 1.047 24 V CA 2.250 64.528 62.300 -0.038 0.000 1.035 24 V CB -1.332 30.535 31.823 0.075 0.000 0.658 24 V HN 0.456 nan 8.190 nan 0.000 0.452 25 N N 2.420 121.012 118.700 -0.181 0.000 2.039 25 N HA -0.239 4.500 4.740 -0.002 0.000 0.193 25 N C 2.024 177.399 175.510 -0.224 0.000 1.044 25 N CA 2.652 55.509 53.050 -0.322 0.000 0.847 25 N CB -0.544 37.363 38.487 -0.967 0.000 1.030 25 N HN 0.688 nan 8.380 nan 0.000 0.422 26 S N -1.161 114.432 115.700 -0.177 0.000 2.419 26 S HA -0.043 4.426 4.470 -0.002 0.000 0.233 26 S C 1.726 176.321 174.600 -0.009 0.000 1.016 26 S CA 0.756 58.959 58.200 0.006 0.000 0.974 26 S CB -0.209 63.076 63.200 0.141 0.000 0.786 26 S HN 0.221 nan 8.310 nan 0.000 0.492 27 K N 0.301 120.671 120.400 -0.051 0.000 2.334 27 K HA 0.118 4.437 4.320 -0.002 0.000 0.195 27 K C 0.413 177.002 176.600 -0.019 0.000 1.045 27 K CA 0.856 57.117 56.287 -0.043 0.000 1.004 27 K CB -0.215 32.248 32.500 -0.062 0.000 0.837 27 K HN 0.397 nan 8.250 nan 0.000 0.510 28 D N 1.185 121.574 120.400 -0.019 0.000 3.090 28 D HA -0.155 4.484 4.640 -0.002 0.000 0.215 28 D C -0.881 175.428 176.300 0.016 0.000 1.140 28 D CA 1.081 55.080 54.000 -0.001 0.000 0.937 28 D CB -0.808 39.995 40.800 0.006 0.000 1.108 28 D HN 0.497 nan 8.370 nan 0.000 0.420 29 Q N -0.851 118.960 119.800 0.019 0.000 2.320 29 Q HA 0.370 4.709 4.340 -0.002 0.000 0.272 29 Q C -0.784 175.257 176.000 0.069 0.000 1.023 29 Q CA -1.016 54.816 55.803 0.048 0.000 0.855 29 Q CB 0.844 29.599 28.738 0.027 0.000 1.367 29 Q HN 0.131 nan 8.270 nan 0.000 0.406 30 F N 4.146 124.079 119.950 -0.028 0.000 2.456 30 F HA 0.295 4.820 4.527 -0.002 0.000 0.358 30 F C -1.840 173.942 175.800 -0.031 0.000 1.095 30 F CA -1.890 56.090 58.000 -0.033 0.000 1.216 30 F CB 0.830 39.813 39.000 -0.030 0.000 1.125 30 F HN 0.384 nan 8.300 nan 0.000 0.549 31 P HA -0.028 nan 4.420 nan 0.000 0.259 31 P C 0.122 177.249 177.300 -0.289 0.000 1.211 31 P CA 0.327 63.157 63.100 -0.450 0.000 0.810 31 P CB 0.848 32.211 31.700 -0.562 0.000 0.815 32 E N 2.583 122.755 120.200 -0.047 0.000 2.004 32 E HA -0.097 4.252 4.350 -0.002 0.000 0.192 32 E C 1.688 178.320 176.600 0.054 0.000 0.987 32 E CA 1.646 58.087 56.400 0.067 0.000 0.822 32 E CB -0.283 29.457 29.700 0.067 0.000 0.779 32 E HN 0.290 nan 8.360 nan 0.000 0.458 33 V N -1.554 118.389 119.914 0.049 0.000 2.719 33 V HA -0.021 4.097 4.120 -0.002 0.000 0.252 33 V C 0.739 176.915 176.094 0.137 0.000 1.065 33 V CA 0.905 63.251 62.300 0.077 0.000 1.086 33 V CB -0.512 31.349 31.823 0.063 0.000 0.700 33 V HN 0.251 nan 8.190 nan 0.000 0.467 34 Y N -0.468 119.801 120.300 -0.053 0.000 2.401 34 Y HA 0.640 5.189 4.550 -0.002 0.000 0.330 34 Y C -0.927 174.905 175.900 -0.114 0.000 1.071 34 Y CA -1.412 56.650 58.100 -0.063 0.000 1.049 34 Y CB 1.933 40.364 38.460 -0.049 0.000 1.239 34 Y HN -0.145 nan 8.280 nan 0.000 0.437 35 V N 8.650 128.091 119.914 -0.788 0.000 2.368 35 V HA 0.326 4.445 4.120 -0.002 0.000 0.266 35 V C -2.081 173.416 176.094 -0.994 0.000 1.045 35 V CA -1.626 60.233 62.300 -0.736 0.000 0.899 35 V CB 0.439 31.983 31.823 -0.464 0.000 1.006 35 V HN 0.660 nan 8.190 nan 0.000 0.470 36 P HA 0.153 nan 4.420 nan 0.000 0.268 36 P C 0.918 178.108 177.300 -0.184 0.000 1.205 36 P CA 0.114 63.028 63.100 -0.310 0.000 0.771 36 P CB 0.658 32.300 31.700 -0.096 0.000 0.858 37 T N 0.256 114.774 114.554 -0.059 0.000 3.014 37 T HA 0.054 4.403 4.350 -0.002 0.000 0.263 37 T C 0.672 175.387 174.700 0.025 0.000 1.078 37 T CA 0.695 62.789 62.100 -0.009 0.000 1.135 37 T CB 0.131 69.020 68.868 0.035 0.000 0.895 37 T HN 0.126 nan 8.240 nan 0.000 0.480 38 V N 2.346 122.282 119.914 0.038 0.000 2.347 38 V HA 0.470 4.589 4.120 -0.002 0.000 0.280 38 V C -1.032 175.110 176.094 0.081 0.000 1.021 38 V CA -1.030 61.299 62.300 0.049 0.000 0.847 38 V CB 1.009 32.842 31.823 0.017 0.000 0.990 38 V HN 0.314 nan 8.190 nan 0.000 0.444 39 F N 4.231 124.146 119.950 -0.058 0.000 2.403 39 F HA 0.508 5.034 4.527 -0.002 0.000 0.355 39 F C 0.497 176.256 175.800 -0.068 0.000 1.119 39 F CA -0.446 57.510 58.000 -0.074 0.000 1.007 39 F CB 1.010 39.974 39.000 -0.061 0.000 1.194 39 F HN 0.536 nan 8.300 nan 0.000 0.443 40 E N 4.326 124.243 120.200 -0.471 0.000 2.354 40 E HA 0.063 4.412 4.350 -0.002 0.000 0.269 40 E C -0.224 176.065 176.600 -0.517 0.000 1.036 40 E CA -0.441 55.728 56.400 -0.385 0.000 0.876 40 E CB 0.452 29.971 29.700 -0.302 0.000 1.009 40 E HN 0.611 nan 8.360 nan 0.000 0.416 41 N N 2.420 120.916 118.700 -0.340 0.000 1.916 41 N HA -0.200 4.539 4.740 -0.002 0.000 0.307 41 N C -1.240 174.126 175.510 -0.239 0.000 1.322 41 N CA 1.052 53.864 53.050 -0.397 0.000 0.808 41 N CB 0.022 38.117 38.487 -0.653 0.000 1.056 41 N HN 0.346 nan 8.380 nan 0.000 0.499 42 Y N 1.931 122.072 120.300 -0.264 0.000 2.513 42 Y HA 0.325 4.874 4.550 -0.002 0.000 0.340 42 Y C -1.141 174.742 175.900 -0.028 0.000 1.055 42 Y CA -0.866 57.117 58.100 -0.196 0.000 1.020 42 Y CB 1.136 39.386 38.460 -0.350 0.000 1.301 42 Y HN 0.110 nan 8.280 nan 0.000 0.453 43 V N 5.886 125.301 119.914 -0.833 0.000 2.348 43 V HA 0.697 4.816 4.120 -0.002 0.000 0.270 43 V C 0.133 175.762 176.094 -0.775 0.000 1.037 43 V CA -0.300 61.664 62.300 -0.560 0.000 0.872 43 V CB 0.481 32.094 31.823 -0.349 0.000 1.002 43 V HN 0.882 nan 8.190 nan 0.000 0.464 44 A N 4.099 126.736 122.820 -0.304 0.000 2.309 44 A HA 0.527 4.846 4.320 -0.002 0.000 0.298 44 A C -0.106 177.440 177.584 -0.062 0.000 1.165 44 A CA -0.601 51.374 52.037 -0.104 0.000 0.821 44 A CB 0.308 19.345 19.000 0.061 0.000 1.102 44 A HN 0.750 nan 8.150 nan 0.000 0.500 45 D N 1.888 122.268 120.400 -0.034 0.000 2.313 45 D HA 0.375 5.014 4.640 -0.002 0.000 0.239 45 D C -0.832 175.476 176.300 0.014 0.000 1.142 45 D CA 0.607 54.600 54.000 -0.012 0.000 0.847 45 D CB 1.436 42.229 40.800 -0.012 0.000 1.082 45 D HN 0.512 nan 8.370 nan 0.000 0.480 46 I N 1.057 121.641 120.570 0.023 0.000 2.582 46 I HA 0.233 4.402 4.170 -0.002 0.000 0.292 46 I C -0.979 175.160 176.117 0.036 0.000 1.066 46 I CA -0.705 60.619 61.300 0.039 0.000 1.053 46 I CB 2.351 40.390 38.000 0.065 0.000 1.241 46 I HN 0.105 nan 8.210 nan 0.000 0.421 47 E N 7.084 127.306 120.200 0.036 0.000 2.158 47 E HA 0.608 4.957 4.350 -0.002 0.000 0.271 47 E C -1.599 175.023 176.600 0.037 0.000 0.911 47 E CA -0.695 55.724 56.400 0.031 0.000 0.767 47 E CB 1.933 31.648 29.700 0.025 0.000 1.120 47 E HN 0.491 nan 8.360 nan 0.000 0.405 48 V N 0.693 120.629 119.914 0.035 0.000 2.888 48 V HA 0.390 4.509 4.120 -0.002 0.000 0.309 48 V C -0.404 175.710 176.094 0.034 0.000 1.114 48 V CA -0.943 61.380 62.300 0.039 0.000 0.940 48 V CB 1.865 33.716 31.823 0.047 0.000 1.021 48 V HN 0.739 nan 8.190 nan 0.000 0.426 49 D N 2.276 122.696 120.400 0.034 0.000 2.882 49 D HA -0.159 4.480 4.640 -0.002 0.000 0.229 49 D C 1.349 177.664 176.300 0.024 0.000 1.167 49 D CA 2.572 56.590 54.000 0.031 0.000 0.759 49 D CB -1.330 39.491 40.800 0.035 0.000 1.088 49 D HN 2.201 nan 8.370 nan 0.000 0.425 50 G N -0.782 108.032 108.800 0.023 0.000 2.143 50 G HA2 -0.364 3.595 3.960 -0.002 0.000 0.248 50 G HA3 -0.364 3.595 3.960 -0.002 0.000 0.248 50 G C 0.131 175.042 174.900 0.018 0.000 0.991 50 G CA 0.581 45.692 45.100 0.019 0.000 0.689 50 G HN 0.458 nan 8.290 nan 0.000 0.522 51 K N 0.753 121.165 120.400 0.020 0.000 2.358 51 K HA 0.335 4.654 4.320 -0.002 0.000 0.260 51 K C 0.153 176.763 176.600 0.018 0.000 0.956 51 K CA -0.685 55.612 56.287 0.018 0.000 0.834 51 K CB 1.190 33.700 32.500 0.018 0.000 1.102 51 K HN 0.247 nan 8.250 nan 0.000 0.431 52 Q N 2.108 121.916 119.800 0.014 0.000 2.296 52 Q HA 0.211 4.550 4.340 -0.002 0.000 0.262 52 Q C -0.268 175.739 176.000 0.012 0.000 0.981 52 Q CA -0.144 55.666 55.803 0.012 0.000 0.905 52 Q CB 1.361 30.103 28.738 0.008 0.000 1.186 52 Q HN 0.243 nan 8.270 nan 0.000 0.399 53 V N 2.641 122.564 119.914 0.014 0.000 2.531 53 V HA 0.168 4.287 4.120 -0.002 0.000 0.301 53 V C -0.216 175.883 176.094 0.010 0.000 1.034 53 V CA -0.818 61.491 62.300 0.015 0.000 0.865 53 V CB 2.030 33.867 31.823 0.023 0.000 0.995 53 V HN 0.696 nan 8.190 nan 0.000 0.424 54 E N 4.834 125.035 120.200 0.002 0.000 2.070 54 E HA 0.308 4.657 4.350 -0.002 0.000 0.282 54 E C -0.817 175.791 176.600 0.012 0.000 1.104 54 E CA -0.210 56.183 56.400 -0.012 0.000 0.876 54 E CB 1.334 31.020 29.700 -0.023 0.000 1.055 54 E HN 0.399 nan 8.360 nan 0.000 0.401 55 L N 3.064 124.299 121.223 0.022 0.000 2.262 55 L HA 0.381 4.720 4.340 -0.002 0.000 0.288 55 L C -0.359 176.565 176.870 0.091 0.000 1.035 55 L CA -0.494 54.391 54.840 0.075 0.000 0.820 55 L CB 0.956 43.081 42.059 0.110 0.000 1.204 55 L HN 0.509 nan 8.230 nan 0.000 0.424 56 A N 6.850 129.760 122.820 0.149 0.000 2.309 56 A HA 0.524 4.843 4.320 -0.002 0.000 0.290 56 A C -0.439 177.376 177.584 0.386 0.000 1.206 56 A CA -0.421 51.747 52.037 0.219 0.000 0.850 56 A CB 0.145 19.333 19.000 0.313 0.000 1.118 56 A HN 0.744 nan 8.150 nan 0.000 0.523 57 L N 2.543 123.985 121.223 0.366 0.000 2.264 57 L HA 0.408 4.747 4.340 -0.002 0.000 0.289 57 L C -1.117 176.068 176.870 0.525 0.000 1.044 57 L CA -0.331 54.803 54.840 0.489 0.000 0.807 57 L CB 0.841 43.204 42.059 0.508 0.000 1.192 57 L HN 0.726 nan 8.230 nan 0.000 0.425 58 W N 2.230 123.672 121.300 0.236 0.000 2.411 58 W HA 0.349 5.008 4.660 -0.002 0.000 0.317 58 W C 0.021 176.631 176.519 0.152 0.000 1.030 58 W CA -0.611 56.851 57.345 0.194 0.000 1.239 58 W CB 1.117 30.647 29.460 0.116 0.000 1.304 58 W HN 0.320 nan 8.180 nan 0.000 0.437 59 D N 0.780 121.393 120.400 0.355 0.000 2.283 59 D HA 0.339 4.978 4.640 -0.002 0.000 0.248 59 D C 0.910 177.317 176.300 0.178 0.000 1.072 59 D CA 0.048 54.173 54.000 0.208 0.000 0.929 59 D CB 1.482 42.407 40.800 0.208 0.000 1.182 59 D HN 0.395 nan 8.370 nan 0.000 0.433 60 T N -0.838 113.775 114.554 0.099 0.000 3.170 60 T HA 0.463 4.812 4.350 -0.002 0.000 0.288 60 T C 0.549 175.285 174.700 0.061 0.000 0.992 60 T CA -0.311 61.834 62.100 0.075 0.000 0.909 60 T CB 0.074 68.960 68.868 0.029 0.000 1.133 60 T HN 0.417 nan 8.240 nan 0.000 0.530 61 A N 0.843 123.695 122.820 0.054 0.000 2.545 61 A HA 0.543 4.862 4.320 -0.002 0.000 0.253 61 A C 1.683 179.319 177.584 0.086 0.000 1.074 61 A CA 0.580 52.650 52.037 0.056 0.000 0.760 61 A CB -1.059 17.966 19.000 0.042 0.000 1.005 61 A HN 1.557 nan 8.150 nan 0.000 0.506 62 G N 1.631 110.496 108.800 0.109 0.000 2.218 62 G HA2 -0.222 3.737 3.960 -0.002 0.000 0.216 62 G HA3 -0.222 3.737 3.960 -0.002 0.000 0.216 62 G C 0.573 175.616 174.900 0.238 0.000 0.994 62 G CA 0.459 45.651 45.100 0.153 0.000 0.637 62 G HN 0.750 nan 8.290 nan 0.000 0.505 63 Q N -0.204 119.719 119.800 0.204 0.000 2.247 63 Q HA 0.298 4.637 4.340 -0.002 0.000 0.204 63 Q C 1.695 177.831 176.000 0.227 0.000 0.872 63 Q CA 0.365 56.321 55.803 0.256 0.000 0.951 63 Q CB 0.309 29.142 28.738 0.159 0.000 1.099 63 Q HN 0.538 nan 8.270 nan 0.000 0.501 64 E N 0.883 121.194 120.200 0.184 0.000 2.204 64 E HA -0.144 4.204 4.350 -0.002 0.000 0.194 64 E C 0.776 177.397 176.600 0.033 0.000 0.989 64 E CA 1.022 57.560 56.400 0.230 0.000 0.824 64 E CB 0.200 30.045 29.700 0.242 0.000 0.756 64 E HN 0.250 nan 8.360 nan 0.000 0.477 65 D N -1.079 119.181 120.400 -0.233 0.000 2.360 65 D HA -0.016 4.622 4.640 -0.002 0.000 0.210 65 D C -0.459 175.452 176.300 -0.648 0.000 1.047 65 D CA 0.314 54.008 54.000 -0.510 0.000 0.854 65 D CB 0.219 40.587 40.800 -0.719 0.000 0.936 65 D HN 0.226 nan 8.370 nan 0.000 0.514 66 Y N 1.384 121.719 120.300 0.057 0.000 2.841 66 Y HA 0.216 4.765 4.550 -0.002 0.000 0.329 66 Y C 0.966 176.886 175.900 0.033 0.000 1.062 66 Y CA -1.047 57.075 58.100 0.037 0.000 1.281 66 Y CB 0.691 39.168 38.460 0.029 0.000 1.147 66 Y HN -0.269 nan 8.280 nan 0.000 0.521 67 D N 0.916 121.375 120.400 0.098 0.000 2.309 67 D HA -0.111 4.528 4.640 -0.002 0.000 0.212 67 D C 1.576 177.925 176.300 0.082 0.000 0.968 67 D CA 1.082 55.127 54.000 0.076 0.000 0.882 67 D CB 0.354 41.182 40.800 0.048 0.000 0.918 67 D HN 0.393 nan 8.370 nan 0.000 0.503 68 R N -0.340 120.213 120.500 0.088 0.000 2.437 68 R HA 0.265 4.604 4.340 -0.002 0.000 0.257 68 R C 1.990 178.301 176.300 0.019 0.000 0.927 68 R CA -0.078 56.053 56.100 0.053 0.000 1.078 68 R CB 0.241 30.580 30.300 0.064 0.000 1.161 68 R HN 0.250 nan 8.270 nan 0.000 0.529 69 L N -0.366 120.887 121.223 0.050 0.000 2.249 69 L HA 0.129 4.468 4.340 -0.002 0.000 0.207 69 L C 2.403 179.245 176.870 -0.048 0.000 1.090 69 L CA 0.574 55.423 54.840 0.015 0.000 0.802 69 L CB -0.219 41.867 42.059 0.047 0.000 0.947 69 L HN 0.015 nan 8.230 nan 0.000 0.453 70 R N 0.545 121.013 120.500 -0.054 0.000 2.083 70 R HA -0.148 4.191 4.340 -0.002 0.000 0.237 70 R C -0.321 175.652 176.300 -0.545 0.000 1.137 70 R CA 1.627 57.611 56.100 -0.194 0.000 0.951 70 R CB -1.374 28.898 30.300 -0.047 0.000 0.851 70 R HN 0.279 nan 8.270 nan 0.000 0.434 71 P HA -0.124 nan 4.420 nan 0.000 0.221 71 P C 0.965 177.975 177.300 -0.483 0.000 1.145 71 P CA 1.096 63.737 63.100 -0.765 0.000 0.795 71 P CB -0.090 31.036 31.700 -0.956 0.000 0.775 72 L N -1.271 119.772 121.223 -0.300 0.000 2.187 72 L HA -0.161 4.178 4.340 -0.002 0.000 0.213 72 L C 1.917 178.702 176.870 -0.142 0.000 1.100 72 L CA 1.403 56.156 54.840 -0.146 0.000 0.765 72 L CB -0.893 41.131 42.059 -0.059 0.000 0.904 72 L HN 0.016 nan 8.230 nan 0.000 0.437 73 S N -1.843 113.690 115.700 -0.278 0.000 2.528 73 S HA -0.010 4.458 4.470 -0.002 0.000 0.219 73 S C 1.579 175.962 174.600 -0.362 0.000 0.985 73 S CA 0.138 58.184 58.200 -0.257 0.000 0.914 73 S CB -0.080 63.030 63.200 -0.150 0.000 0.776 73 S HN 0.319 nan 8.310 nan 0.000 0.526 74 Y N 1.540 121.713 120.300 -0.211 0.000 2.337 74 Y HA 0.199 4.748 4.550 -0.002 0.000 0.293 74 Y C -1.800 174.003 175.900 -0.161 0.000 1.123 74 Y CA -1.513 56.483 58.100 -0.174 0.000 1.201 74 Y CB -2.010 36.392 38.460 -0.098 0.000 1.011 74 Y HN 0.142 nan 8.280 nan 0.000 0.545 75 P HA 0.033 nan 4.420 nan 0.000 0.266 75 P C 0.010 177.265 177.300 -0.077 0.000 1.195 75 P CA 0.898 63.995 63.100 -0.005 0.000 0.768 75 P CB 0.342 32.044 31.700 0.003 0.000 0.838 76 D N -1.039 119.334 120.400 -0.045 0.000 3.076 76 D HA -0.121 4.518 4.640 -0.002 0.000 0.218 76 D C -0.422 175.825 176.300 -0.089 0.000 1.156 76 D CA 1.075 55.042 54.000 -0.055 0.000 0.921 76 D CB -2.054 38.723 40.800 -0.039 0.000 1.113 76 D HN 0.344 nan 8.370 nan 0.000 0.418 77 T N 0.862 115.352 114.554 -0.107 0.000 2.901 77 T HA 0.104 4.453 4.350 -0.002 0.000 0.301 77 T C 1.178 175.831 174.700 -0.078 0.000 1.012 77 T CA -0.045 61.980 62.100 -0.124 0.000 1.135 77 T CB 1.278 70.083 68.868 -0.105 0.000 0.936 77 T HN -0.030 nan 8.240 nan 0.000 0.539 78 D N 0.886 121.244 120.400 -0.071 0.000 2.388 78 D HA 0.195 4.833 4.640 -0.002 0.000 0.208 78 D C 0.231 176.483 176.300 -0.079 0.000 1.035 78 D CA 0.467 54.431 54.000 -0.061 0.000 0.875 78 D CB 0.813 41.587 40.800 -0.043 0.000 0.984 78 D HN 0.278 nan 8.370 nan 0.000 0.508 79 V N 1.315 121.185 119.914 -0.072 0.000 2.950 79 V HA 0.244 4.362 4.120 -0.002 0.000 0.295 79 V C -1.913 174.146 176.094 -0.058 0.000 1.297 79 V CA -0.769 61.480 62.300 -0.086 0.000 0.962 79 V CB 2.497 34.251 31.823 -0.115 0.000 1.081 79 V HN -0.160 nan 8.190 nan 0.000 0.432 80 I N 6.668 127.205 120.570 -0.054 0.000 2.339 80 I HA 0.375 4.544 4.170 -0.002 0.000 0.290 80 I C -0.170 175.921 176.117 -0.044 0.000 0.994 80 I CA -0.453 60.828 61.300 -0.032 0.000 1.191 80 I CB 1.749 39.735 38.000 -0.023 0.000 1.343 80 I HN 0.474 nan 8.210 nan 0.000 0.458 81 L N 7.092 128.280 121.223 -0.059 0.000 2.302 81 L HA 0.332 4.671 4.340 -0.002 0.000 0.285 81 L C 0.206 177.034 176.870 -0.071 0.000 1.090 81 L CA -0.142 54.637 54.840 -0.101 0.000 0.866 81 L CB 0.619 42.572 42.059 -0.177 0.000 1.244 81 L HN 0.533 nan 8.230 nan 0.000 0.435 82 M N 3.059 122.643 119.600 -0.025 0.000 2.156 82 M HA 0.195 4.674 4.480 -0.002 0.000 0.345 82 M C -0.629 175.685 176.300 0.024 0.000 1.398 82 M CA -0.175 55.122 55.300 -0.005 0.000 1.148 82 M CB 0.448 33.095 32.600 0.077 0.000 1.663 82 M HN 0.568 nan 8.290 nan 0.000 0.464 83 C N 5.601 124.872 119.300 -0.049 0.000 2.366 83 C HA 0.762 5.220 4.460 -0.002 0.000 0.345 83 C C -0.179 174.880 174.990 0.115 0.000 1.209 83 C CA -0.710 58.291 59.018 -0.030 0.000 2.050 83 C CB 0.360 28.031 27.740 -0.114 0.000 2.359 83 C HN 0.836 nan 8.230 nan 0.000 0.527 84 F N -0.126 119.830 119.950 0.010 0.000 2.664 84 F HA 0.796 5.322 4.527 -0.002 0.000 0.329 84 F C -0.329 175.492 175.800 0.035 0.000 1.090 84 F CA -1.056 56.969 58.000 0.041 0.000 0.978 84 F CB 1.067 40.115 39.000 0.079 0.000 1.378 84 F HN 0.398 nan 8.300 nan 0.000 0.495 85 S N 0.968 116.736 115.700 0.113 0.000 2.498 85 S HA 0.481 4.950 4.470 -0.002 0.000 0.317 85 S C 0.753 175.419 174.600 0.110 0.000 1.090 85 S CA -0.706 57.481 58.200 -0.020 0.000 1.089 85 S CB 0.522 63.739 63.200 0.029 0.000 0.997 85 S HN 0.730 nan 8.310 nan 0.000 0.470 86 I N 2.939 123.506 120.570 -0.005 0.000 2.335 86 I HA -0.163 4.006 4.170 -0.002 0.000 0.251 86 I C 1.985 178.174 176.117 0.121 0.000 1.129 86 I CA 1.344 62.724 61.300 0.134 0.000 1.402 86 I CB -0.103 37.928 38.000 0.053 0.000 1.069 86 I HN 0.726 nan 8.210 nan 0.000 0.424 87 D N -0.305 120.137 120.400 0.069 0.000 2.338 87 D HA -0.077 4.562 4.640 -0.002 0.000 0.239 87 D C 0.623 176.962 176.300 0.064 0.000 1.095 87 D CA 0.341 54.373 54.000 0.054 0.000 0.888 87 D CB 0.091 40.908 40.800 0.028 0.000 0.899 87 D HN 0.154 nan 8.370 nan 0.000 0.525 88 S N 0.660 116.424 115.700 0.106 0.000 2.356 88 S HA 0.303 4.772 4.470 -0.002 0.000 0.171 88 S C -2.220 172.456 174.600 0.125 0.000 1.399 88 S CA -1.017 57.244 58.200 0.101 0.000 1.225 88 S CB 1.466 64.725 63.200 0.098 0.000 1.271 88 S HN -0.187 nan 8.310 nan 0.000 0.427 89 P HA -0.072 nan 4.420 nan 0.000 0.226 89 P C 0.610 177.935 177.300 0.041 0.000 1.146 89 P CA 0.956 64.090 63.100 0.058 0.000 0.773 89 P CB 0.144 31.862 31.700 0.029 0.000 0.772 90 D N 0.314 120.747 120.400 0.056 0.000 2.092 90 D HA -0.148 4.490 4.640 -0.002 0.000 0.193 90 D C 2.273 178.625 176.300 0.087 0.000 0.994 90 D CA 2.086 56.120 54.000 0.055 0.000 0.828 90 D CB -0.871 39.962 40.800 0.056 0.000 0.963 90 D HN 0.236 nan 8.370 nan 0.000 0.450 91 S N 0.217 115.998 115.700 0.135 0.000 2.387 91 S HA -0.197 4.272 4.470 -0.002 0.000 0.230 91 S C 1.997 176.709 174.600 0.187 0.000 1.035 91 S CA 0.922 59.245 58.200 0.206 0.000 1.014 91 S CB -0.588 62.763 63.200 0.253 0.000 0.836 91 S HN 0.232 nan 8.310 nan 0.000 0.466 92 L N 1.692 122.955 121.223 0.067 0.000 2.072 92 L HA 0.138 4.476 4.340 -0.002 0.000 0.205 92 L C 2.551 179.353 176.870 -0.114 0.000 1.079 92 L CA 2.031 56.752 54.840 -0.199 0.000 0.752 92 L CB -0.850 40.955 42.059 -0.423 0.000 0.906 92 L HN 0.247 nan 8.230 nan 0.000 0.436 93 E N -0.162 120.009 120.200 -0.048 0.000 2.204 93 E HA -0.217 4.132 4.350 -0.002 0.000 0.195 93 E C 1.892 178.488 176.600 -0.006 0.000 0.990 93 E CA 1.006 57.384 56.400 -0.037 0.000 0.821 93 E CB -0.314 29.371 29.700 -0.025 0.000 0.750 93 E HN 0.450 nan 8.360 nan 0.000 0.477 94 N N -0.396 118.331 118.700 0.046 0.000 2.453 94 N HA -0.050 4.689 4.740 -0.002 0.000 0.183 94 N C 1.338 176.933 175.510 0.143 0.000 1.041 94 N CA 0.334 53.425 53.050 0.070 0.000 0.900 94 N CB -0.083 38.496 38.487 0.152 0.000 0.961 94 N HN 0.181 nan 8.380 nan 0.000 0.443 95 I N 1.654 122.325 120.570 0.169 0.000 2.076 95 I HA -0.194 3.975 4.170 -0.002 0.000 0.237 95 I C -0.838 175.345 176.117 0.108 0.000 1.059 95 I CA 1.415 62.835 61.300 0.201 0.000 1.317 95 I CB -0.883 37.179 38.000 0.103 0.000 1.037 95 I HN 0.151 nan 8.210 nan 0.000 0.398 96 P HA -0.173 nan 4.420 nan 0.000 0.221 96 P C 1.372 178.663 177.300 -0.015 0.000 1.150 96 P CA 1.550 64.651 63.100 0.003 0.000 0.800 96 P CB 0.121 31.806 31.700 -0.025 0.000 0.787 97 E N 0.128 120.308 120.200 -0.034 0.000 2.102 97 E HA -0.077 4.271 4.350 -0.002 0.000 0.190 97 E C 2.125 178.647 176.600 -0.130 0.000 0.971 97 E CA 1.148 57.505 56.400 -0.071 0.000 0.821 97 E CB -0.139 29.520 29.700 -0.070 0.000 0.777 97 E HN 0.066 nan 8.360 nan 0.000 0.460 98 K N -1.553 118.720 120.400 -0.211 0.000 2.266 98 K HA 0.081 4.400 4.320 -0.002 0.000 0.209 98 K C 1.702 178.098 176.600 -0.339 0.000 1.065 98 K CA 0.378 56.411 56.287 -0.424 0.000 0.946 98 K CB -0.341 31.669 32.500 -0.817 0.000 1.069 98 K HN 0.099 nan 8.250 nan 0.000 0.472 99 W N 1.181 122.513 121.300 0.053 0.000 2.518 99 W HA -0.056 4.603 4.660 -0.001 0.000 0.273 99 W C 2.269 178.816 176.519 0.048 0.000 1.247 99 W CA 1.183 58.570 57.345 0.070 0.000 1.288 99 W CB -0.126 29.384 29.460 0.083 0.000 1.107 99 W HN 0.285 nan 8.180 nan 0.000 0.586 100 T N -2.318 112.353 114.554 0.196 0.000 2.939 100 T HA 0.013 4.362 4.350 -0.002 0.000 0.254 100 T C -0.308 174.435 174.700 0.072 0.000 1.041 100 T CA 0.685 62.859 62.100 0.123 0.000 1.142 100 T CB -1.644 67.276 68.868 0.087 0.000 0.874 100 T HN -0.182 nan 8.240 nan 0.000 0.452 101 P HA -0.120 nan 4.420 nan 0.000 0.216 101 P C 1.510 178.834 177.300 0.039 0.000 1.150 101 P CA 1.513 64.623 63.100 0.016 0.000 0.843 101 P CB -0.114 31.574 31.700 -0.020 0.000 0.787 102 E N -0.224 120.024 120.200 0.079 0.000 2.072 102 E HA -0.099 4.250 4.350 -0.002 0.000 0.190 102 E C 1.935 178.633 176.600 0.162 0.000 0.982 102 E CA 0.849 57.356 56.400 0.179 0.000 0.803 102 E CB -0.293 29.571 29.700 0.274 0.000 0.755 102 E HN -0.077 nan 8.360 nan 0.000 0.453 103 V N 1.308 121.268 119.914 0.077 0.000 2.453 103 V HA -0.189 3.929 4.120 -0.002 0.000 0.247 103 V C 2.183 178.245 176.094 -0.054 0.000 1.048 103 V CA 1.749 63.999 62.300 -0.083 0.000 1.049 103 V CB -0.305 31.507 31.823 -0.018 0.000 0.672 103 V HN 0.224 nan 8.190 nan 0.000 0.457 104 K N -0.776 119.624 120.400 -0.001 0.000 2.217 104 K HA -0.174 4.145 4.320 -0.002 0.000 0.202 104 K C 2.091 178.666 176.600 -0.042 0.000 1.051 104 K CA 1.466 57.743 56.287 -0.017 0.000 0.952 104 K CB -0.190 32.309 32.500 -0.003 0.000 0.736 104 K HN 0.638 nan 8.250 nan 0.000 0.453 105 H N -0.623 118.360 119.070 -0.145 0.000 2.372 105 H HA -0.032 4.522 4.556 -0.002 0.000 0.301 105 H C 1.292 176.426 175.328 -0.322 0.000 1.065 105 H CA 1.580 57.462 56.048 -0.278 0.000 1.364 105 H CB 0.154 29.658 29.762 -0.430 0.000 1.406 105 H HN 0.039 nan 8.280 nan 0.000 0.521 106 F N -0.674 119.281 119.950 0.008 0.000 2.698 106 F HA 0.185 4.711 4.527 -0.002 0.000 0.295 106 F C 0.697 176.423 175.800 -0.122 0.000 1.124 106 F CA 0.064 58.050 58.000 -0.023 0.000 1.426 106 F CB 0.541 39.603 39.000 0.104 0.000 1.120 106 F HN 0.176 nan 8.300 nan 0.000 0.583 107 C N 2.214 121.500 119.300 -0.024 0.000 3.414 107 C HA 0.340 4.799 4.460 -0.002 0.000 0.208 107 C C -2.296 172.656 174.990 -0.063 0.000 1.422 107 C CA -1.915 57.071 59.018 -0.054 0.000 1.437 107 C CB -1.075 26.604 27.740 -0.100 0.000 1.850 107 C HN -0.033 nan 8.230 nan 0.000 0.481 108 P HA 0.051 nan 4.420 nan 0.000 0.265 108 P C 0.376 177.649 177.300 -0.044 0.000 1.193 108 P CA 1.138 64.197 63.100 -0.068 0.000 0.765 108 P CB 0.427 32.075 31.700 -0.087 0.000 0.823 109 N N -1.444 117.237 118.700 -0.032 0.000 2.753 109 N HA -0.132 4.607 4.740 -0.002 0.000 0.251 109 N C -0.414 175.083 175.510 -0.021 0.000 1.097 109 N CA 0.595 53.634 53.050 -0.018 0.000 0.786 109 N CB -1.883 36.594 38.487 -0.017 0.000 1.137 109 N HN 0.242 nan 8.380 nan 0.000 0.566 110 V N 2.828 122.724 119.914 -0.031 0.000 2.432 110 V HA 0.252 4.371 4.120 -0.002 0.000 0.275 110 V C -1.464 174.608 176.094 -0.037 0.000 1.043 110 V CA -1.125 61.149 62.300 -0.043 0.000 0.925 110 V CB 1.303 33.093 31.823 -0.055 0.000 0.985 110 V HN -0.002 nan 8.190 nan 0.000 0.466 111 P HA 0.169 nan 4.420 nan 0.000 0.266 111 P C -0.740 176.539 177.300 -0.035 0.000 1.195 111 P CA 0.248 63.317 63.100 -0.051 0.000 0.768 111 P CB 0.793 32.347 31.700 -0.242 0.000 0.838 112 I N 3.656 124.249 120.570 0.039 0.000 2.433 112 I HA 0.391 4.559 4.170 -0.002 0.000 0.292 112 I C 0.623 176.800 176.117 0.100 0.000 1.001 112 I CA -1.078 60.250 61.300 0.047 0.000 1.119 112 I CB 1.667 39.704 38.000 0.061 0.000 1.289 112 I HN 0.303 nan 8.210 nan 0.000 0.438 113 I N 5.690 126.295 120.570 0.059 0.000 2.412 113 I HA 0.535 4.703 4.170 -0.002 0.000 0.296 113 I C -1.298 174.868 176.117 0.083 0.000 0.987 113 I CA -0.669 60.685 61.300 0.090 0.000 1.180 113 I CB 1.574 39.600 38.000 0.043 0.000 1.340 113 I HN 0.452 nan 8.210 nan 0.000 0.455 114 L N 8.133 129.457 121.223 0.168 0.000 2.260 114 L HA 0.542 4.881 4.340 -0.002 0.000 0.289 114 L C -0.803 176.180 176.870 0.190 0.000 1.057 114 L CA -0.147 54.851 54.840 0.264 0.000 0.811 114 L CB 1.245 43.560 42.059 0.426 0.000 1.184 114 L HN 0.554 nan 8.230 nan 0.000 0.429 115 V N 4.291 124.243 119.914 0.064 0.000 2.409 115 V HA 0.602 4.721 4.120 -0.002 0.000 0.291 115 V C 0.654 176.513 176.094 -0.392 0.000 1.020 115 V CA -0.610 61.586 62.300 -0.173 0.000 0.848 115 V CB 1.286 32.982 31.823 -0.211 0.000 0.990 115 V HN 0.855 nan 8.190 nan 0.000 0.430 116 G N 2.818 111.244 108.800 -0.624 0.000 2.393 116 G HA2 0.342 4.301 3.960 -0.002 0.000 0.311 116 G HA3 0.342 4.301 3.960 -0.002 0.000 0.311 116 G C -0.217 174.350 174.900 -0.555 0.000 1.067 116 G CA -0.244 44.176 45.100 -1.132 0.000 1.000 116 G HN 0.596 nan 8.290 nan 0.000 0.422 117 N N 1.336 119.759 118.700 -0.462 0.000 2.405 117 N HA 0.192 4.931 4.740 -0.002 0.000 0.269 117 N C 0.719 176.124 175.510 -0.174 0.000 1.249 117 N CA -0.496 52.410 53.050 -0.241 0.000 0.974 117 N CB 0.406 38.795 38.487 -0.164 0.000 1.204 117 N HN 0.525 nan 8.380 nan 0.000 0.565 118 K N -0.645 119.693 120.400 -0.104 0.000 3.148 118 K HA -0.242 4.077 4.320 -0.002 0.000 0.267 118 K C 0.576 177.139 176.600 -0.061 0.000 0.996 118 K CA 0.767 57.014 56.287 -0.066 0.000 0.737 118 K CB -1.423 31.053 32.500 -0.039 0.000 1.308 118 K HN 0.737 nan 8.250 nan 0.000 0.470 119 K N 1.074 121.430 120.400 -0.073 0.000 2.283 119 K HA -0.147 4.172 4.320 -0.002 0.000 0.202 119 K C 1.067 177.648 176.600 -0.032 0.000 1.048 119 K CA 1.859 58.116 56.287 -0.050 0.000 0.948 119 K CB 0.019 32.484 32.500 -0.059 0.000 0.742 119 K HN 0.404 nan 8.250 nan 0.000 0.458 120 D N 0.686 121.060 120.400 -0.043 0.000 2.358 120 D HA -0.105 4.534 4.640 -0.002 0.000 0.241 120 D C 0.734 177.021 176.300 -0.021 0.000 1.094 120 D CA 0.291 54.268 54.000 -0.038 0.000 0.907 120 D CB 0.242 41.005 40.800 -0.062 0.000 0.893 120 D HN 0.228 nan 8.370 nan 0.000 0.528 121 L N -0.276 120.940 121.223 -0.011 0.000 3.184 121 L HA 0.248 4.587 4.340 -0.002 0.000 0.283 121 L C 1.852 178.729 176.870 0.013 0.000 1.218 121 L CA -0.149 54.693 54.840 0.004 0.000 1.028 121 L CB 0.242 42.305 42.059 0.007 0.000 1.400 121 L HN -0.151 nan 8.230 nan 0.000 0.591 122 R N -0.227 120.281 120.500 0.013 0.000 2.153 122 R HA 0.104 4.443 4.340 -0.002 0.000 0.218 122 R C 1.050 177.361 176.300 0.018 0.000 1.072 122 R CA 1.203 57.317 56.100 0.022 0.000 0.990 122 R CB 0.239 30.556 30.300 0.027 0.000 0.889 122 R HN 0.259 nan 8.270 nan 0.000 0.452 123 N N 0.174 118.882 118.700 0.013 0.000 2.170 123 N HA -0.024 4.715 4.740 -0.002 0.000 0.222 123 N C -0.990 174.530 175.510 0.016 0.000 1.218 123 N CA -0.106 52.952 53.050 0.013 0.000 0.889 123 N CB 0.654 39.147 38.487 0.009 0.000 1.083 123 N HN 0.153 nan 8.380 nan 0.000 0.520 124 D N 1.508 121.920 120.400 0.019 0.000 2.417 124 D HA -0.013 4.626 4.640 -0.002 0.000 0.250 124 D C 1.209 177.532 176.300 0.039 0.000 1.166 124 D CA 0.331 54.351 54.000 0.034 0.000 0.881 124 D CB 1.154 41.980 40.800 0.045 0.000 1.164 124 D HN 0.028 nan 8.370 nan 0.000 0.467 125 E N 2.766 122.997 120.200 0.053 0.000 2.046 125 E HA -0.227 4.122 4.350 -0.002 0.000 0.190 125 E C 1.534 178.177 176.600 0.071 0.000 0.982 125 E CA 0.502 56.933 56.400 0.051 0.000 0.800 125 E CB -0.063 29.666 29.700 0.049 0.000 0.756 125 E HN 0.707 nan 8.360 nan 0.000 0.449 126 H N 0.057 119.130 119.070 0.005 0.000 2.319 126 H HA -0.130 4.425 4.556 -0.002 0.000 0.297 126 H C 1.837 177.171 175.328 0.010 0.000 1.097 126 H CA 2.037 58.090 56.048 0.007 0.000 1.285 126 H CB 0.150 29.916 29.762 0.006 0.000 1.368 126 H HN 0.129 nan 8.280 nan 0.000 0.495 127 T N 0.530 115.032 114.554 -0.087 0.000 2.652 127 T HA -0.183 4.166 4.350 -0.002 0.000 0.267 127 T C 2.128 176.772 174.700 -0.094 0.000 1.039 127 T CA 1.677 63.702 62.100 -0.124 0.000 1.153 127 T CB -0.311 68.543 68.868 -0.023 0.000 0.863 127 T HN 0.347 nan 8.240 nan 0.000 0.428 128 R N 0.743 121.219 120.500 -0.040 0.000 2.103 128 R HA -0.094 4.245 4.340 -0.002 0.000 0.242 128 R C 2.579 178.859 176.300 -0.034 0.000 1.142 128 R CA 1.529 57.615 56.100 -0.023 0.000 0.960 128 R CB -0.089 30.210 30.300 -0.002 0.000 0.858 128 R HN 0.313 nan 8.270 nan 0.000 0.439 129 R N -0.062 120.411 120.500 -0.045 0.000 2.070 129 R HA -0.113 4.226 4.340 -0.002 0.000 0.233 129 R C 2.221 178.486 176.300 -0.059 0.000 1.137 129 R CA 1.593 57.669 56.100 -0.039 0.000 0.945 129 R CB -0.254 30.032 30.300 -0.024 0.000 0.845 129 R HN 0.265 nan 8.270 nan 0.000 0.430 130 E N 0.583 120.715 120.200 -0.114 0.000 2.097 130 E HA -0.213 4.135 4.350 -0.002 0.000 0.196 130 E C 1.970 178.536 176.600 -0.057 0.000 1.000 130 E CA 1.112 57.448 56.400 -0.106 0.000 0.804 130 E CB -0.135 29.459 29.700 -0.177 0.000 0.740 130 E HN 0.187 nan 8.360 nan 0.000 0.454 131 L N 0.315 121.509 121.223 -0.048 0.000 2.095 131 L HA 0.046 4.385 4.340 -0.002 0.000 0.204 131 L C 2.364 179.225 176.870 -0.015 0.000 1.080 131 L CA 1.354 56.181 54.840 -0.023 0.000 0.759 131 L CB -1.632 40.419 42.059 -0.013 0.000 0.914 131 L HN 0.009 nan 8.230 nan 0.000 0.439 132 A N -0.712 122.098 122.820 -0.016 0.000 2.131 132 A HA -0.218 4.101 4.320 -0.002 0.000 0.220 132 A C 2.373 179.952 177.584 -0.008 0.000 1.158 132 A CA 1.353 53.384 52.037 -0.009 0.000 0.665 132 A CB -0.428 18.567 19.000 -0.008 0.000 0.795 132 A HN 0.263 nan 8.150 nan 0.000 0.460 133 K N -0.434 119.959 120.400 -0.012 0.000 1.985 133 K HA -0.038 4.281 4.320 -0.002 0.000 0.210 133 K C 1.299 177.896 176.600 -0.005 0.000 1.047 133 K CA 1.729 58.011 56.287 -0.008 0.000 0.932 133 K CB -0.277 32.217 32.500 -0.011 0.000 0.716 133 K HN 0.475 nan 8.250 nan 0.000 0.439 134 M N 1.679 121.276 119.600 -0.006 0.000 2.652 134 M HA 0.045 4.524 4.480 -0.002 0.000 0.226 134 M C -0.401 175.897 176.300 -0.003 0.000 1.244 134 M CA 0.302 55.600 55.300 -0.003 0.000 0.986 134 M CB 0.290 32.889 32.600 -0.001 0.000 1.666 134 M HN 0.016 nan 8.290 nan 0.000 0.460 135 K N 0.821 121.219 120.400 -0.003 0.000 3.077 135 K HA -0.210 4.109 4.320 -0.002 0.000 0.264 135 K C -0.841 175.757 176.600 -0.002 0.000 1.008 135 K CA 0.864 57.150 56.287 -0.003 0.000 0.740 135 K CB -1.328 31.170 32.500 -0.003 0.000 1.273 135 K HN 0.583 nan 8.250 nan 0.000 0.477 136 Q N -0.176 119.623 119.800 -0.001 0.000 2.495 136 Q HA 0.574 4.913 4.340 -0.002 0.000 0.283 136 Q C -0.345 175.657 176.000 0.003 0.000 1.097 136 Q CA -0.970 54.834 55.803 0.002 0.000 0.836 136 Q CB 2.035 30.776 28.738 0.005 0.000 1.426 136 Q HN 0.358 nan 8.270 nan 0.000 0.459 137 E N -1.233 118.973 120.200 0.009 0.000 2.390 137 E HA 0.444 4.793 4.350 -0.002 0.000 0.280 137 E C -2.880 173.736 176.600 0.027 0.000 0.992 137 E CA -2.206 54.202 56.400 0.013 0.000 0.790 137 E CB 1.090 30.797 29.700 0.011 0.000 1.248 137 E HN 0.128 nan 8.360 nan 0.000 0.447 138 P HA -0.063 nan 4.420 nan 0.000 0.261 138 P C -0.362 176.981 177.300 0.071 0.000 1.173 138 P CA -0.088 63.044 63.100 0.053 0.000 0.760 138 P CB 0.357 32.083 31.700 0.042 0.000 0.783 139 V N 4.579 124.561 119.914 0.114 0.000 2.617 139 V HA -0.070 4.049 4.120 -0.002 0.000 0.304 139 V C 1.054 177.226 176.094 0.129 0.000 1.040 139 V CA 0.487 62.868 62.300 0.134 0.000 1.149 139 V CB -0.366 31.610 31.823 0.256 0.000 0.914 139 V HN 0.470 nan 8.190 nan 0.000 0.487 140 K N 6.105 126.555 120.400 0.084 0.000 2.185 140 K HA 0.262 4.581 4.320 -0.002 0.000 0.271 140 K C -1.607 175.054 176.600 0.101 0.000 1.013 140 K CA -1.464 54.867 56.287 0.074 0.000 0.943 140 K CB 0.791 33.313 32.500 0.036 0.000 0.998 140 K HN 0.314 nan 8.250 nan 0.000 0.468 141 P HA -0.228 nan 4.420 nan 0.000 0.216 141 P C 0.200 177.543 177.300 0.072 0.000 1.154 141 P CA 1.496 64.699 63.100 0.172 0.000 0.865 141 P CB 0.233 32.018 31.700 0.141 0.000 0.789 142 E N -0.205 120.006 120.200 0.018 0.000 2.153 142 E HA -0.176 4.173 4.350 -0.002 0.000 0.194 142 E C 1.870 178.410 176.600 -0.099 0.000 0.988 142 E CA 1.053 57.429 56.400 -0.040 0.000 0.811 142 E CB -0.796 28.890 29.700 -0.022 0.000 0.746 142 E HN 0.448 nan 8.360 nan 0.000 0.466 143 E N 0.450 120.603 120.200 -0.078 0.000 2.072 143 E HA -0.097 4.251 4.350 -0.002 0.000 0.191 143 E C 2.319 178.783 176.600 -0.227 0.000 0.985 143 E CA 0.961 57.290 56.400 -0.118 0.000 0.801 143 E CB -0.297 29.360 29.700 -0.073 0.000 0.750 143 E HN 0.407 nan 8.360 nan 0.000 0.452 144 G N 1.411 110.068 108.800 -0.238 0.000 2.418 144 G HA2 -0.306 3.653 3.960 -0.002 0.000 0.217 144 G HA3 -0.306 3.653 3.960 -0.002 0.000 0.217 144 G C 1.635 175.860 174.900 -1.125 0.000 1.158 144 G CA 0.821 45.622 45.100 -0.499 0.000 0.771 144 G HN 0.091 nan 8.290 nan 0.000 0.545 145 R N 0.304 120.216 120.500 -0.980 0.000 2.075 145 R HA -0.025 4.314 4.340 -0.002 0.000 0.232 145 R C 2.036 178.143 176.300 -0.321 0.000 1.126 145 R CA 1.660 57.377 56.100 -0.639 0.000 0.963 145 R CB -0.289 29.861 30.300 -0.250 0.000 0.858 145 R HN 0.200 nan 8.270 nan 0.000 0.435 146 D N -0.022 120.230 120.400 -0.246 0.000 2.117 146 D HA -0.174 4.465 4.640 -0.002 0.000 0.197 146 D C 1.654 177.859 176.300 -0.159 0.000 0.987 146 D CA 1.289 55.194 54.000 -0.159 0.000 0.829 146 D CB -0.139 40.588 40.800 -0.123 0.000 0.961 146 D HN 0.149 nan 8.370 nan 0.000 0.460 147 M N 0.755 120.229 119.600 -0.211 0.000 2.108 147 M HA -0.087 4.392 4.480 -0.002 0.000 0.261 147 M C 1.876 178.105 176.300 -0.119 0.000 1.066 147 M CA 1.292 56.487 55.300 -0.175 0.000 1.107 147 M CB -0.534 31.919 32.600 -0.246 0.000 1.356 147 M HN 0.013 nan 8.290 nan 0.000 0.406 148 A N 0.043 122.773 122.820 -0.150 0.000 1.908 148 A HA -0.195 4.124 4.320 -0.002 0.000 0.218 148 A C 1.960 179.531 177.584 -0.022 0.000 1.181 148 A CA 2.097 54.111 52.037 -0.039 0.000 0.627 148 A CB -0.963 18.033 19.000 -0.007 0.000 0.818 148 A HN 0.631 nan 8.150 nan 0.000 0.445 149 N N -0.553 118.114 118.700 -0.055 0.000 2.142 149 N HA -0.128 4.611 4.740 -0.002 0.000 0.186 149 N C 1.825 177.317 175.510 -0.030 0.000 1.023 149 N CA 1.289 54.317 53.050 -0.038 0.000 0.852 149 N CB -0.482 37.977 38.487 -0.048 0.000 0.998 149 N HN 0.581 nan 8.380 nan 0.000 0.424 150 R N 1.262 121.737 120.500 -0.041 0.000 2.092 150 R HA -0.011 4.328 4.340 -0.002 0.000 0.231 150 R C 1.994 178.285 176.300 -0.016 0.000 1.119 150 R CA 0.885 56.965 56.100 -0.033 0.000 0.970 150 R CB -0.158 30.115 30.300 -0.045 0.000 0.864 150 R HN 0.356 nan 8.270 nan 0.000 0.440 151 I N -2.843 117.722 120.570 -0.007 0.000 3.564 151 I HA 0.270 4.439 4.170 -0.002 0.000 0.294 151 I C 0.703 176.835 176.117 0.024 0.000 1.289 151 I CA 0.703 62.011 61.300 0.014 0.000 1.325 151 I CB 0.139 38.158 38.000 0.031 0.000 1.039 151 I HN 0.222 nan 8.210 nan 0.000 0.474 152 G N 1.895 110.706 108.800 0.020 0.000 2.246 152 G HA2 -0.197 3.761 3.960 -0.002 0.000 0.273 152 G HA3 -0.197 3.761 3.960 -0.002 0.000 0.273 152 G C 0.346 175.280 174.900 0.058 0.000 1.055 152 G CA 0.117 45.234 45.100 0.029 0.000 0.851 152 G HN 0.967 nan 8.290 nan 0.000 0.500 153 A N -0.819 122.043 122.820 0.070 0.000 2.406 153 A HA 0.668 4.987 4.320 -0.002 0.000 0.243 153 A C 1.045 178.716 177.584 0.146 0.000 1.082 153 A CA 0.655 52.763 52.037 0.118 0.000 0.786 153 A CB 0.359 19.437 19.000 0.131 0.000 1.029 153 A HN 1.146 nan 8.150 nan 0.000 0.495 154 F N 1.175 121.142 119.950 0.028 0.000 2.186 154 F HA 0.283 4.809 4.527 -0.002 0.000 0.299 154 F C 1.140 176.960 175.800 0.033 0.000 1.090 154 F CA 1.685 59.697 58.000 0.021 0.000 1.307 154 F CB 0.009 39.015 39.000 0.010 0.000 1.019 154 F HN 0.761 nan 8.300 nan 0.000 0.489 155 G N -1.954 106.940 108.800 0.157 0.000 2.579 155 G HA2 0.349 4.308 3.960 -0.002 0.000 0.292 155 G HA3 0.349 4.308 3.960 -0.002 0.000 0.292 155 G C -2.510 172.503 174.900 0.189 0.000 1.484 155 G CA -0.623 44.534 45.100 0.094 0.000 0.813 155 G HN 0.021 nan 8.290 nan 0.000 0.515 156 Y N 0.769 121.088 120.300 0.031 0.000 2.393 156 Y HA 0.859 5.408 4.550 -0.002 0.000 0.341 156 Y C -0.331 175.589 175.900 0.033 0.000 0.988 156 Y CA -1.441 56.688 58.100 0.049 0.000 1.078 156 Y CB 2.349 40.842 38.460 0.054 0.000 1.203 156 Y HN 0.735 nan 8.280 nan 0.000 0.453 157 M N 4.122 123.280 119.600 -0.737 0.000 2.531 157 M HA 0.483 4.962 4.480 -0.002 0.000 0.286 157 M C -2.004 173.842 176.300 -0.757 0.000 1.232 157 M CA -0.141 54.807 55.300 -0.586 0.000 0.877 157 M CB 2.363 34.795 32.600 -0.280 0.000 1.726 157 M HN 0.713 nan 8.290 nan 0.000 0.463 158 E N 2.099 122.018 120.200 -0.469 0.000 2.266 158 E HA 0.740 5.089 4.350 -0.002 0.000 0.268 158 E C -1.538 174.944 176.600 -0.198 0.000 0.879 158 E CA -0.878 55.325 56.400 -0.329 0.000 0.762 158 E CB 2.081 31.649 29.700 -0.219 0.000 1.199 158 E HN 0.946 nan 8.360 nan 0.000 0.422 159 C N -0.341 118.857 119.300 -0.169 0.000 3.332 159 C HA 0.839 5.298 4.460 -0.002 0.000 0.329 159 C C -0.730 174.204 174.990 -0.093 0.000 1.434 159 C CA -0.969 57.986 59.018 -0.106 0.000 1.314 159 C CB 1.285 28.978 27.740 -0.079 0.000 1.664 159 C HN 0.649 nan 8.230 nan 0.000 0.457 160 S N 0.043 115.702 115.700 -0.068 0.000 2.779 160 S HA 0.632 5.101 4.470 -0.002 0.000 0.293 160 S C 0.600 175.165 174.600 -0.059 0.000 1.150 160 S CA 0.328 58.484 58.200 -0.073 0.000 1.057 160 S CB 1.296 64.445 63.200 -0.084 0.000 1.021 160 S HN 2.137 nan 8.310 nan 0.000 0.485 161 A N 5.080 127.884 122.820 -0.026 0.000 1.933 161 A HA -0.045 4.274 4.320 -0.002 0.000 0.218 161 A C 2.047 179.597 177.584 -0.056 0.000 1.175 161 A CA 1.800 53.874 52.037 0.062 0.000 0.628 161 A CB -0.628 18.465 19.000 0.154 0.000 0.814 161 A HN 0.864 nan 8.150 nan 0.000 0.444 162 K N -0.611 119.583 120.400 -0.344 0.000 2.009 162 K HA -0.178 4.140 4.320 -0.002 0.000 0.210 162 K C 2.069 178.269 176.600 -0.666 0.000 1.049 162 K CA 2.171 57.913 56.287 -0.908 0.000 0.929 162 K CB -0.257 31.932 32.500 -0.518 0.000 0.714 162 K HN 0.649 nan 8.250 nan 0.000 0.440 163 T N -2.694 111.675 114.554 -0.307 0.000 3.065 163 T HA 0.169 4.517 4.350 -0.002 0.000 0.252 163 T C 0.700 175.343 174.700 -0.095 0.000 1.099 163 T CA 0.394 62.385 62.100 -0.182 0.000 1.063 163 T CB 0.144 68.939 68.868 -0.122 0.000 0.948 163 T HN 0.295 nan 8.240 nan 0.000 0.506 164 K N -0.095 120.266 120.400 -0.065 0.000 3.609 164 K HA -0.174 4.145 4.320 -0.002 0.000 0.277 164 K C -0.267 176.332 176.600 -0.002 0.000 1.196 164 K CA 1.148 57.436 56.287 0.002 0.000 1.022 164 K CB -1.880 30.632 32.500 0.020 0.000 1.292 164 K HN 0.584 nan 8.250 nan 0.000 0.484 165 D N 0.556 120.940 120.400 -0.026 0.000 2.426 165 D HA 0.255 4.894 4.640 -0.002 0.000 0.261 165 D C 1.152 177.439 176.300 -0.022 0.000 1.245 165 D CA 2.114 56.100 54.000 -0.023 0.000 0.917 165 D CB 0.185 40.964 40.800 -0.035 0.000 1.123 165 D HN 0.438 nan 8.370 nan 0.000 0.508 166 G N 1.991 110.786 108.800 -0.009 0.000 2.194 166 G HA2 -0.302 3.657 3.960 -0.002 0.000 0.236 166 G HA3 -0.302 3.657 3.960 -0.002 0.000 0.236 166 G C 1.149 176.060 174.900 0.017 0.000 0.987 166 G CA 0.139 45.230 45.100 -0.015 0.000 0.635 166 G HN 0.495 nan 8.290 nan 0.000 0.520 167 V N 1.302 121.247 119.914 0.052 0.000 2.244 167 V HA -0.092 4.027 4.120 -0.002 0.000 0.244 167 V C 2.788 179.010 176.094 0.213 0.000 1.042 167 V CA 2.735 65.115 62.300 0.133 0.000 1.006 167 V CB -0.536 31.353 31.823 0.111 0.000 0.641 167 V HN 0.496 nan 8.190 nan 0.000 0.446 168 R N -0.039 120.540 120.500 0.130 0.000 2.113 168 R HA -0.275 4.064 4.340 -0.002 0.000 0.244 168 R C 2.275 178.659 176.300 0.140 0.000 1.142 168 R CA 2.433 58.610 56.100 0.128 0.000 0.953 168 R CB -0.188 30.154 30.300 0.069 0.000 0.860 168 R HN 0.600 nan 8.270 nan 0.000 0.438 169 E N -0.474 119.777 120.200 0.084 0.000 2.106 169 E HA -0.112 4.237 4.350 -0.002 0.000 0.192 169 E C 1.970 178.589 176.600 0.031 0.000 0.984 169 E CA 1.028 57.459 56.400 0.051 0.000 0.806 169 E CB -0.091 29.619 29.700 0.016 0.000 0.750 169 E HN 0.083 nan 8.360 nan 0.000 0.458 170 V N 0.430 120.349 119.914 0.008 0.000 2.250 170 V HA -0.299 3.820 4.120 -0.002 0.000 0.250 170 V C 1.797 177.766 176.094 -0.209 0.000 1.060 170 V CA 1.950 64.172 62.300 -0.130 0.000 1.030 170 V CB -0.458 31.248 31.823 -0.196 0.000 0.643 170 V HN 0.238 nan 8.190 nan 0.000 0.445 171 F N -0.184 119.764 119.950 -0.003 0.000 2.270 171 F HA 0.003 4.529 4.527 -0.002 0.000 0.295 171 F C 2.358 178.167 175.800 0.015 0.000 1.087 171 F CA 1.080 59.085 58.000 0.008 0.000 1.365 171 F CB -0.450 38.559 39.000 0.015 0.000 1.056 171 F HN 0.148 nan 8.300 nan 0.000 0.506 172 E N 0.218 120.521 120.200 0.172 0.000 2.049 172 E HA -0.330 4.019 4.350 -0.002 0.000 0.198 172 E C 2.194 178.838 176.600 0.073 0.000 1.007 172 E CA 1.899 58.362 56.400 0.106 0.000 0.809 172 E CB -0.363 29.388 29.700 0.086 0.000 0.749 172 E HN 0.404 nan 8.360 nan 0.000 0.450 173 M N 0.443 120.075 119.600 0.052 0.000 2.159 173 M HA -0.153 4.326 4.480 -0.002 0.000 0.263 173 M C 2.202 178.520 176.300 0.031 0.000 1.063 173 M CA 1.711 57.056 55.300 0.076 0.000 1.110 173 M CB -0.004 32.636 32.600 0.067 0.000 1.374 173 M HN 0.133 nan 8.290 nan 0.000 0.411 174 A N -0.393 122.400 122.820 -0.046 0.000 1.930 174 A HA -0.111 4.208 4.320 -0.002 0.000 0.217 174 A C 2.037 179.572 177.584 -0.081 0.000 1.175 174 A CA 2.075 54.050 52.037 -0.103 0.000 0.627 174 A CB -1.155 17.741 19.000 -0.173 0.000 0.815 174 A HN 0.566 nan 8.150 nan 0.000 0.443 175 T N -0.180 114.371 114.554 -0.004 0.000 2.746 175 T HA -0.131 4.217 4.350 -0.002 0.000 0.267 175 T C 2.051 176.729 174.700 -0.037 0.000 1.039 175 T CA 1.583 63.686 62.100 0.004 0.000 1.142 175 T CB -0.224 68.676 68.868 0.054 0.000 0.866 175 T HN 0.521 nan 8.240 nan 0.000 0.444 176 R N 1.028 121.518 120.500 -0.018 0.000 2.081 176 R HA 0.054 4.393 4.340 -0.002 0.000 0.235 176 R C 2.858 179.053 176.300 -0.175 0.000 1.131 176 R CA 1.230 57.329 56.100 -0.001 0.000 0.960 176 R CB -0.502 29.877 30.300 0.131 0.000 0.856 176 R HN 0.354 nan 8.270 nan 0.000 0.436 177 A N 1.439 123.969 122.820 -0.484 0.000 1.883 177 A HA -0.167 4.151 4.320 -0.002 0.000 0.217 177 A C 2.398 179.675 177.584 -0.510 0.000 1.186 177 A CA 1.817 53.193 52.037 -1.101 0.000 0.624 177 A CB -0.771 17.514 19.000 -1.191 0.000 0.822 177 A HN 0.409 nan 8.150 nan 0.000 0.444 178 A N -0.621 122.031 122.820 -0.279 0.000 1.978 178 A HA -0.027 4.292 4.320 -0.002 0.000 0.220 178 A C 2.089 179.608 177.584 -0.108 0.000 1.170 178 A CA 1.543 53.488 52.037 -0.153 0.000 0.636 178 A CB -0.506 18.445 19.000 -0.082 0.000 0.810 178 A HN 0.492 nan 8.150 nan 0.000 0.448 179 L N -0.755 120.411 121.223 -0.095 0.000 2.341 179 L HA -0.022 4.317 4.340 -0.002 0.000 0.214 179 L C 1.780 178.630 176.870 -0.034 0.000 1.115 179 L CA 0.065 54.879 54.840 -0.044 0.000 0.820 179 L CB -0.362 41.688 42.059 -0.015 0.000 0.944 179 L HN 0.584 nan 8.230 nan 0.000 0.452 180 Q N 0.000 119.765 119.800 -0.059 0.000 2.315 180 Q HA 0.000 4.339 4.340 -0.002 0.000 0.214 180 Q CA 0.000 55.805 55.803 0.003 0.000 1.022 180 Q CB 0.000 28.747 28.738 0.015 0.000 1.108 180 Q HN 0.000 nan 8.270 nan 0.000 0.481