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 3nzx_1_P DATA FIRST_RESID 4 DATA SEQUENCE GSRRYDSRTT YFSPEGAVYQ VEYALESISH AGTAIGIMAS DGIVLAAERK DATA SEQUENCE VTSTLLEQDS TEKLYKLNDK IAVAVAGLTA DAEILINTAR IHAQNYLKTY DATA SEQUENCE NEDIPVEILV RRLSDIKQGY TQHGGLRPFG VSFIYAGYDD RGYQLYTSNP DATA SEQUENCE SGNYTGWKAI SVGANTSAAQ TLLQMDYKDD MKVDDAIELA LKTLSKTXTD DATA SEQUENCE SLTYDRLEFA TIRANEYQKI FKPQEIKDIL VKTGIT 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 4 G C 0.000 174.968 174.900 0.113 0.000 0.946 4 G CA 0.000 45.134 45.100 0.057 0.000 0.502 5 S N -0.671 115.101 115.700 0.120 0.000 2.458 5 S HA 0.027 4.497 4.470 -0.000 0.000 0.223 5 S C 2.153 176.847 174.600 0.156 0.000 1.019 5 S CA 0.667 58.995 58.200 0.215 0.000 0.937 5 S CB -0.106 63.176 63.200 0.136 0.000 0.788 5 S HN 0.563 nan 8.310 nan 0.000 0.511 6 R N 2.031 122.562 120.500 0.052 0.000 2.198 6 R HA -0.203 4.137 4.340 -0.000 0.000 0.258 6 R C 2.315 178.582 176.300 -0.056 0.000 1.173 6 R CA 1.453 57.556 56.100 0.004 0.000 0.991 6 R CB -0.310 29.983 30.300 -0.013 0.000 0.879 6 R HN 0.320 nan 8.270 nan 0.000 0.460 7 R N -0.333 120.068 120.500 -0.164 0.000 2.127 7 R HA -0.180 4.160 4.340 -0.000 0.000 0.238 7 R C 0.904 176.947 176.300 -0.427 0.000 1.134 7 R CA 1.834 57.703 56.100 -0.385 0.000 0.975 7 R CB -0.141 29.750 30.300 -0.682 0.000 0.865 7 R HN 0.377 nan 8.270 nan 0.000 0.447 8 Y N -0.482 119.812 120.300 -0.010 0.000 2.485 8 Y HA 0.209 4.759 4.550 -0.000 0.000 0.260 8 Y C -0.127 175.765 175.900 -0.013 0.000 1.173 8 Y CA -0.793 57.300 58.100 -0.011 0.000 1.252 8 Y CB 0.162 38.616 38.460 -0.010 0.000 1.123 8 Y HN -0.041 nan 8.280 nan 0.000 0.524 9 D N -0.087 120.366 120.400 0.088 0.000 2.317 9 D HA 0.100 4.740 4.640 -0.000 0.000 0.252 9 D C 0.792 177.104 176.300 0.020 0.000 1.174 9 D CA 0.257 54.288 54.000 0.052 0.000 0.866 9 D CB 1.439 42.258 40.800 0.032 0.000 1.127 9 D HN 0.016 nan 8.370 nan 0.000 0.467 10 S N 3.136 118.848 115.700 0.019 0.000 2.453 10 S HA -0.048 4.422 4.470 -0.000 0.000 0.231 10 S C 0.359 174.951 174.600 -0.014 0.000 1.005 10 S CA 0.063 58.263 58.200 -0.001 0.000 0.949 10 S CB -0.194 63.011 63.200 0.007 0.000 0.774 10 S HN 0.658 nan 8.310 nan 0.000 0.510 11 R N 0.885 121.381 120.500 -0.005 0.000 3.144 11 R HA -0.121 4.219 4.340 -0.000 0.000 0.255 11 R C 0.872 177.168 176.300 -0.008 0.000 0.949 11 R CA 0.692 56.787 56.100 -0.007 0.000 0.649 11 R CB -2.669 27.629 30.300 -0.003 0.000 1.229 11 R HN 0.596 nan 8.270 nan 0.000 0.440 12 T N -3.611 110.936 114.554 -0.012 0.000 3.025 12 T HA -0.135 4.215 4.350 -0.000 0.000 0.270 12 T C 1.085 175.764 174.700 -0.035 0.000 1.126 12 T CA 1.280 63.372 62.100 -0.014 0.000 1.105 12 T CB -0.124 68.735 68.868 -0.015 0.000 0.884 12 T HN 0.600 nan 8.240 nan 0.000 0.522 13 T N -2.142 112.379 114.554 -0.054 0.000 2.942 13 T HA 0.622 4.972 4.350 -0.000 0.000 0.289 13 T C -0.401 174.207 174.700 -0.153 0.000 1.044 13 T CA -0.719 61.314 62.100 -0.112 0.000 1.023 13 T CB 2.057 70.855 68.868 -0.118 0.000 1.123 13 T HN 0.277 nan 8.240 nan 0.000 0.512 14 Y N -0.959 119.228 120.300 -0.190 0.000 2.917 14 Y HA 0.114 4.664 4.550 0.000 0.000 0.464 14 Y C -1.039 174.741 175.900 -0.199 0.000 1.230 14 Y CA -0.542 57.474 58.100 -0.140 0.000 2.391 14 Y CB -1.111 37.302 38.460 -0.080 0.000 1.369 14 Y HN 0.857 nan 8.280 nan 0.000 0.632 15 F N 0.005 119.967 119.950 0.021 0.000 2.631 15 F HA 0.567 5.094 4.527 -0.000 0.000 0.308 15 F C -0.075 175.664 175.800 -0.103 0.000 1.097 15 F CA -0.603 57.353 58.000 -0.073 0.000 0.952 15 F CB 1.893 40.861 39.000 -0.054 0.000 1.307 15 F HN 0.314 nan 8.300 nan 0.000 0.450 16 S N 1.192 116.821 115.700 -0.118 0.000 2.669 16 S HA 0.478 4.948 4.470 -0.000 0.000 0.270 16 S C -2.269 172.316 174.600 -0.026 0.000 1.225 16 S CA -1.114 56.917 58.200 -0.281 0.000 0.991 16 S CB 1.610 64.398 63.200 -0.688 0.000 0.987 16 S HN 0.376 nan 8.310 nan 0.000 0.552 17 P HA 0.004 nan 4.420 nan 0.000 0.222 17 P C 0.427 177.704 177.300 -0.038 0.000 1.147 17 P CA 0.955 64.063 63.100 0.014 0.000 0.790 17 P CB -0.025 31.699 31.700 0.041 0.000 0.780 18 E N -1.640 118.525 120.200 -0.059 0.000 2.489 18 E HA 0.190 4.540 4.350 -0.000 0.000 0.193 18 E C 1.633 178.166 176.600 -0.112 0.000 1.057 18 E CA 0.644 57.001 56.400 -0.073 0.000 0.866 18 E CB -0.871 28.795 29.700 -0.057 0.000 0.916 18 E HN 0.124 nan 8.360 nan 0.000 0.500 19 G N 0.487 109.202 108.800 -0.142 0.000 2.257 19 G HA2 -0.387 3.573 3.960 -0.000 0.000 0.267 19 G HA3 -0.387 3.573 3.960 -0.000 0.000 0.267 19 G C 0.746 175.626 174.900 -0.033 0.000 0.984 19 G CA 0.230 45.176 45.100 -0.257 0.000 0.626 19 G HN 0.629 nan 8.290 nan 0.000 0.540 20 A N -0.120 122.702 122.820 0.002 0.000 2.552 20 A HA 0.544 4.864 4.320 -0.000 0.000 0.241 20 A C 1.722 179.310 177.584 0.006 0.000 1.103 20 A CA 0.729 52.770 52.037 0.007 0.000 0.789 20 A CB 0.032 19.038 19.000 0.011 0.000 1.050 20 A HN 1.268 nan 8.150 nan 0.000 0.515 21 V N 0.304 120.183 119.914 -0.057 0.000 4.159 21 V HA -0.238 3.882 4.120 -0.000 0.000 0.273 21 V C 1.775 177.948 176.094 0.131 0.000 0.861 21 V CA 1.812 64.083 62.300 -0.047 0.000 0.907 21 V CB -1.294 30.431 31.823 -0.162 0.000 1.147 21 V HN 0.927 nan 8.190 nan 0.000 0.417 22 Y N -0.102 120.038 120.300 -0.267 0.000 2.066 22 Y HA -0.384 4.166 4.550 -0.000 0.000 0.235 22 Y C 2.699 178.146 175.900 -0.754 0.000 1.262 22 Y CA 2.565 60.314 58.100 -0.585 0.000 1.032 22 Y CB -1.041 37.162 38.460 -0.428 0.000 0.832 22 Y HN 0.412 nan 8.280 nan 0.000 0.520 23 Q N -0.257 119.423 119.800 -0.200 0.000 2.112 23 Q HA -0.171 4.169 4.340 -0.000 0.000 0.206 23 Q C 2.545 178.501 176.000 -0.073 0.000 0.987 23 Q CA 1.743 57.484 55.803 -0.103 0.000 0.858 23 Q CB -1.029 27.696 28.738 -0.021 0.000 0.905 23 Q HN 0.481 nan 8.270 nan 0.000 0.420 24 V N 1.705 121.567 119.914 -0.087 0.000 2.287 24 V HA -0.234 3.886 4.120 -0.000 0.000 0.248 24 V C 2.281 178.359 176.094 -0.026 0.000 1.053 24 V CA 1.861 64.137 62.300 -0.039 0.000 1.027 24 V CB -0.487 31.312 31.823 -0.040 0.000 0.646 24 V HN 0.323 nan 8.190 nan 0.000 0.447 25 E N -0.431 119.718 120.200 -0.086 0.000 2.110 25 E HA -0.203 4.147 4.350 -0.000 0.000 0.193 25 E C 2.159 178.853 176.600 0.156 0.000 0.988 25 E CA 1.467 57.859 56.400 -0.014 0.000 0.804 25 E CB -0.384 29.269 29.700 -0.079 0.000 0.745 25 E HN 0.701 nan 8.360 nan 0.000 0.458 26 Y N 0.365 120.699 120.300 0.057 0.000 2.395 26 Y HA 0.112 4.662 4.550 -0.000 0.000 0.293 26 Y C 2.360 178.279 175.900 0.032 0.000 1.123 26 Y CA 0.101 58.233 58.100 0.052 0.000 1.227 26 Y CB -1.108 37.390 38.460 0.064 0.000 1.012 26 Y HN -0.005 nan 8.280 nan 0.000 0.552 27 A N 0.133 123.051 122.820 0.163 0.000 1.898 27 A HA -0.090 4.230 4.320 -0.000 0.000 0.216 27 A C 2.329 179.944 177.584 0.051 0.000 1.181 27 A CA 1.099 53.187 52.037 0.086 0.000 0.620 27 A CB -1.023 18.006 19.000 0.048 0.000 0.819 27 A HN 0.410 nan 8.150 nan 0.000 0.442 28 L N -0.711 120.539 121.223 0.045 0.000 2.046 28 L HA -0.219 4.121 4.340 -0.000 0.000 0.208 28 L C 2.669 179.531 176.870 -0.013 0.000 1.077 28 L CA 1.797 56.642 54.840 0.008 0.000 0.747 28 L CB -0.423 41.644 42.059 0.014 0.000 0.896 28 L HN 0.500 nan 8.230 nan 0.000 0.432 29 E N -0.229 119.990 120.200 0.033 0.000 2.118 29 E HA -0.247 4.103 4.350 -0.000 0.000 0.195 29 E C 2.269 178.840 176.600 -0.049 0.000 0.992 29 E CA 1.751 58.148 56.400 -0.005 0.000 0.804 29 E CB -0.187 29.568 29.700 0.092 0.000 0.741 29 E HN 0.279 nan 8.360 nan 0.000 0.458 30 S N -0.820 114.907 115.700 0.044 0.000 2.355 30 S HA -0.078 4.392 4.470 -0.000 0.000 0.222 30 S C 1.851 176.459 174.600 0.013 0.000 1.031 30 S CA 1.159 59.413 58.200 0.090 0.000 0.993 30 S CB -0.305 62.941 63.200 0.076 0.000 0.859 30 S HN 0.338 nan 8.310 nan 0.000 0.453 31 I N 2.791 123.339 120.570 -0.037 0.000 2.264 31 I HA -0.117 4.053 4.170 -0.000 0.000 0.248 31 I C 2.676 178.725 176.117 -0.113 0.000 1.111 31 I CA 1.708 62.969 61.300 -0.066 0.000 1.382 31 I CB -1.999 35.958 38.000 -0.072 0.000 1.060 31 I HN 0.540 nan 8.210 nan 0.000 0.418 32 S N 0.274 115.849 115.700 -0.208 0.000 2.465 32 S HA -0.185 4.285 4.470 -0.000 0.000 0.241 32 S C 1.544 175.942 174.600 -0.336 0.000 1.000 32 S CA 1.003 59.026 58.200 -0.294 0.000 0.964 32 S CB -0.665 62.308 63.200 -0.377 0.000 0.763 32 S HN 0.524 nan 8.310 nan 0.000 0.512 33 H N 0.831 119.890 119.070 -0.017 0.000 2.549 33 H HA 0.583 5.139 4.556 -0.000 0.000 0.279 33 H C 0.860 176.176 175.328 -0.021 0.000 1.018 33 H CA 0.228 56.265 56.048 -0.018 0.000 1.175 33 H CB -0.228 29.525 29.762 -0.015 0.000 1.485 33 H HN 0.560 nan 8.280 nan 0.000 0.543 34 A N 0.860 123.702 122.820 0.037 0.000 2.302 34 A HA 0.518 4.838 4.320 -0.000 0.000 0.285 34 A C 1.013 178.595 177.584 -0.004 0.000 1.105 34 A CA 0.013 52.058 52.037 0.014 0.000 0.816 34 A CB 0.212 19.203 19.000 -0.015 0.000 1.067 34 A HN 0.319 nan 8.150 nan 0.000 0.489 35 G N 1.040 109.838 108.800 -0.004 0.000 2.287 35 G HA2 0.361 4.321 3.960 -0.000 0.000 0.235 35 G HA3 0.361 4.321 3.960 -0.000 0.000 0.235 35 G C 0.302 175.185 174.900 -0.028 0.000 1.258 35 G CA 0.346 45.439 45.100 -0.012 0.000 0.884 35 G HN 0.788 nan 8.290 nan 0.000 0.518 36 T N 1.095 115.630 114.554 -0.031 0.000 2.930 36 T HA 0.477 4.827 4.350 -0.000 0.000 0.306 36 T C 0.565 175.232 174.700 -0.054 0.000 1.045 36 T CA 0.693 62.765 62.100 -0.047 0.000 1.134 36 T CB 1.262 70.104 68.868 -0.043 0.000 0.961 36 T HN 0.950 nan 8.240 nan 0.000 0.545 37 A N 3.470 126.246 122.820 -0.074 0.000 2.371 37 A HA 0.792 5.112 4.320 -0.000 0.000 0.311 37 A C -0.632 176.887 177.584 -0.109 0.000 1.068 37 A CA -0.773 51.212 52.037 -0.086 0.000 0.744 37 A CB 0.896 19.848 19.000 -0.080 0.000 1.239 37 A HN 0.827 nan 8.150 nan 0.000 0.435 38 I N 1.413 121.909 120.570 -0.123 0.000 2.569 38 I HA 0.633 4.803 4.170 -0.000 0.000 0.296 38 I C 0.444 176.466 176.117 -0.157 0.000 1.028 38 I CA -0.690 60.529 61.300 -0.136 0.000 1.082 38 I CB 2.625 40.560 38.000 -0.108 0.000 1.264 38 I HN 0.753 nan 8.210 nan 0.000 0.429 39 G N 6.785 115.498 108.800 -0.145 0.000 2.666 39 G HA2 0.731 4.691 3.960 -0.000 0.000 0.303 39 G HA3 0.731 4.691 3.960 -0.000 0.000 0.303 39 G C -1.051 173.788 174.900 -0.103 0.000 1.412 39 G CA -0.303 44.722 45.100 -0.123 0.000 0.979 39 G HN 0.398 nan 8.290 nan 0.000 0.507 40 I N 3.037 123.559 120.570 -0.080 0.000 2.466 40 I HA 0.366 4.536 4.170 -0.000 0.000 0.289 40 I C -0.424 175.701 176.117 0.014 0.000 1.026 40 I CA -0.745 60.541 61.300 -0.024 0.000 1.078 40 I CB 2.345 40.367 38.000 0.035 0.000 1.249 40 I HN 0.280 nan 8.210 nan 0.000 0.429 41 M N 5.814 125.449 119.600 0.057 0.000 2.129 41 M HA 0.628 5.108 4.480 -0.000 0.000 0.348 41 M C -0.658 175.734 176.300 0.153 0.000 1.116 41 M CA -0.145 55.199 55.300 0.074 0.000 1.022 41 M CB 1.444 34.089 32.600 0.075 0.000 1.599 41 M HN 0.803 nan 8.290 nan 0.000 0.449 42 A N 3.157 125.994 122.820 0.029 0.000 2.282 42 A HA 0.619 4.939 4.320 -0.000 0.000 0.324 42 A C 0.894 178.468 177.584 -0.017 0.000 1.119 42 A CA -0.020 52.025 52.037 0.014 0.000 0.880 42 A CB 0.635 19.616 19.000 -0.033 0.000 1.294 42 A HN 0.932 nan 8.150 nan 0.000 0.493 43 S N -0.105 115.601 115.700 0.009 0.000 2.383 43 S HA -0.137 4.333 4.470 -0.000 0.000 0.227 43 S C 0.614 175.258 174.600 0.072 0.000 1.026 43 S CA 1.551 59.790 58.200 0.064 0.000 0.981 43 S CB -0.335 62.896 63.200 0.052 0.000 0.818 43 S HN 0.783 nan 8.310 nan 0.000 0.472 44 D N 0.385 120.763 120.400 -0.037 0.000 2.559 44 D HA 0.486 5.126 4.640 -0.000 0.000 0.234 44 D C 0.669 176.758 176.300 -0.352 0.000 1.226 44 D CA 0.159 54.135 54.000 -0.041 0.000 0.830 44 D CB 0.155 40.965 40.800 0.017 0.000 1.028 44 D HN 0.580 nan 8.370 nan 0.000 0.492 45 G N -0.245 108.031 108.800 -0.874 0.000 2.341 45 G HA2 0.307 4.267 3.960 -0.000 0.000 0.293 45 G HA3 0.307 4.267 3.960 -0.000 0.000 0.293 45 G C -1.878 172.657 174.900 -0.608 0.000 1.298 45 G CA -0.986 43.496 45.100 -1.031 0.000 0.868 45 G HN 0.091 nan 8.290 nan 0.000 0.540 46 I N -0.167 120.212 120.570 -0.319 0.000 2.689 46 I HA 0.610 4.780 4.170 -0.000 0.000 0.299 46 I C -0.408 175.645 176.117 -0.108 0.000 1.059 46 I CA -1.197 60.025 61.300 -0.129 0.000 1.055 46 I CB 2.079 40.075 38.000 -0.008 0.000 1.243 46 I HN 0.324 nan 8.210 nan 0.000 0.425 47 V N 6.028 125.867 119.914 -0.124 0.000 2.555 47 V HA 0.517 4.637 4.120 -0.000 0.000 0.302 47 V C -0.280 175.626 176.094 -0.313 0.000 1.038 47 V CA -0.556 61.605 62.300 -0.233 0.000 0.887 47 V CB 2.360 34.065 31.823 -0.196 0.000 0.991 47 V HN 0.460 nan 8.190 nan 0.000 0.434 48 L N 4.039 124.972 121.223 -0.483 0.000 2.376 48 L HA 0.894 5.234 4.340 -0.000 0.000 0.275 48 L C -0.165 176.261 176.870 -0.741 0.000 0.987 48 L CA -0.474 54.102 54.840 -0.441 0.000 0.828 48 L CB 1.912 43.801 42.059 -0.283 0.000 1.249 48 L HN 0.789 nan 8.230 nan 0.000 0.409 49 A N 3.096 125.576 122.820 -0.567 0.000 2.422 49 A HA 0.966 5.286 4.320 -0.000 0.000 0.302 49 A C -1.092 176.378 177.584 -0.190 0.000 1.041 49 A CA -0.360 51.377 52.037 -0.499 0.000 0.708 49 A CB 1.966 20.733 19.000 -0.388 0.000 1.257 49 A HN 0.752 nan 8.150 nan 0.000 0.414 50 A N 1.200 123.966 122.820 -0.091 0.000 2.539 50 A HA 0.758 5.078 4.320 -0.000 0.000 0.296 50 A C -0.816 176.761 177.584 -0.012 0.000 1.073 50 A CA -0.442 51.562 52.037 -0.055 0.000 0.700 50 A CB 1.258 20.217 19.000 -0.069 0.000 1.296 50 A HN 0.834 nan 8.150 nan 0.000 0.405 51 E N 1.210 121.401 120.200 -0.014 0.000 2.134 51 E HA 0.357 4.707 4.350 -0.000 0.000 0.278 51 E C -0.453 176.139 176.600 -0.014 0.000 0.959 51 E CA -0.574 55.822 56.400 -0.006 0.000 0.783 51 E CB 0.645 30.341 29.700 -0.006 0.000 1.095 51 E HN 0.556 nan 8.360 nan 0.000 0.399 52 R N 3.395 123.885 120.500 -0.017 0.000 2.449 52 R HA 0.060 4.400 4.340 -0.000 0.000 0.296 52 R C 0.178 176.467 176.300 -0.017 0.000 1.047 52 R CA 0.179 56.267 56.100 -0.020 0.000 1.018 52 R CB 0.592 30.874 30.300 -0.030 0.000 0.962 52 R HN 0.306 nan 8.270 nan 0.000 0.428 53 K N 3.183 123.576 120.400 -0.010 0.000 2.234 53 K HA 0.133 4.453 4.320 -0.000 0.000 0.282 53 K C -0.635 175.960 176.600 -0.009 0.000 1.039 53 K CA -0.367 55.916 56.287 -0.006 0.000 0.928 53 K CB 0.753 33.254 32.500 0.002 0.000 1.039 53 K HN 0.335 nan 8.250 nan 0.000 0.470 54 V N 2.022 121.928 119.914 -0.012 0.000 3.673 54 V HA -0.277 3.843 4.120 -0.000 0.000 0.521 54 V C -0.289 175.793 176.094 -0.020 0.000 0.682 54 V CA 1.290 63.581 62.300 -0.015 0.000 2.075 54 V CB -1.481 30.336 31.823 -0.010 0.000 2.486 54 V HN 1.135 nan 8.190 nan 0.000 0.514 55 T N 1.491 116.030 114.554 -0.026 0.000 2.792 55 T HA 0.847 5.197 4.350 -0.000 0.000 0.303 55 T C -0.645 174.037 174.700 -0.030 0.000 1.310 55 T CA -0.115 61.965 62.100 -0.033 0.000 1.007 55 T CB 2.213 71.051 68.868 -0.051 0.000 1.335 55 T HN 1.696 nan 8.240 nan 0.000 0.504 56 S N -1.173 114.509 115.700 -0.031 0.000 2.651 56 S HA 0.561 5.031 4.470 -0.000 0.000 0.279 56 S C 1.098 175.681 174.600 -0.029 0.000 1.148 56 S CA -0.166 58.019 58.200 -0.025 0.000 0.837 56 S CB 1.391 64.581 63.200 -0.016 0.000 1.138 56 S HN 0.811 nan 8.310 nan 0.000 0.478 57 T N 2.535 117.076 114.554 -0.021 0.000 2.746 57 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 57 T C 1.416 176.109 174.700 -0.013 0.000 1.039 57 T CA 1.264 63.353 62.100 -0.018 0.000 1.142 57 T CB -0.268 68.594 68.868 -0.009 0.000 0.866 57 T HN 0.387 nan 8.240 nan 0.000 0.444 58 L N 0.348 121.566 121.223 -0.009 0.000 2.552 58 L HA 0.303 4.643 4.340 -0.000 0.000 0.227 58 L C 0.663 177.530 176.870 -0.005 0.000 1.146 58 L CA 0.121 54.959 54.840 -0.004 0.000 0.858 58 L CB -1.493 40.565 42.059 -0.002 0.000 0.969 58 L HN 0.272 nan 8.230 nan 0.000 0.451 59 L N 0.830 122.046 121.223 -0.012 0.000 2.462 59 L HA 0.044 4.384 4.340 -0.000 0.000 0.272 59 L C 0.585 177.449 176.870 -0.010 0.000 1.166 59 L CA 0.148 54.981 54.840 -0.012 0.000 0.880 59 L CB 0.248 42.294 42.059 -0.021 0.000 1.142 59 L HN 0.077 nan 8.230 nan 0.000 0.473 60 E N 3.498 123.698 120.200 -0.001 0.000 1.932 60 E HA 0.022 4.372 4.350 -0.000 0.000 0.275 60 E C 0.611 177.214 176.600 0.004 0.000 1.159 60 E CA 0.518 56.922 56.400 0.006 0.000 0.905 60 E CB 0.534 30.241 29.700 0.012 0.000 1.059 60 E HN 0.704 nan 8.360 nan 0.000 0.400 61 Q N 2.940 122.741 119.800 0.002 0.000 2.230 61 Q HA -0.122 4.218 4.340 -0.000 0.000 0.202 61 Q C 0.068 176.082 176.000 0.023 0.000 0.963 61 Q CA 1.015 56.817 55.803 -0.000 0.000 0.866 61 Q CB 0.292 29.017 28.738 -0.022 0.000 0.931 61 Q HN 0.571 nan 8.270 nan 0.000 0.452 62 D N 0.804 121.225 120.400 0.036 0.000 2.389 62 D HA -0.017 4.623 4.640 -0.000 0.000 0.250 62 D C -0.008 176.310 176.300 0.031 0.000 1.136 62 D CA 0.437 54.462 54.000 0.043 0.000 0.945 62 D CB -0.208 40.618 40.800 0.043 0.000 0.890 62 D HN 0.085 nan 8.370 nan 0.000 0.525 63 S N -1.044 114.661 115.700 0.009 0.000 3.535 63 S HA -0.191 4.279 4.470 -0.000 0.000 0.851 63 S C -0.419 174.162 174.600 -0.031 0.000 1.248 63 S CA 0.654 58.852 58.200 -0.003 0.000 0.856 63 S CB -0.180 63.016 63.200 -0.007 0.000 0.517 63 S HN 0.268 nan 8.310 nan 0.000 0.312 64 T N 2.861 117.382 114.554 -0.055 0.000 3.933 64 T HA 0.485 4.835 4.350 -0.000 0.000 0.379 64 T C -0.117 174.497 174.700 -0.143 0.000 1.232 64 T CA -0.078 61.923 62.100 -0.164 0.000 1.122 64 T CB 1.284 70.004 68.868 -0.246 0.000 1.239 64 T HN 0.811 nan 8.240 nan 0.000 0.475 65 E N 0.991 121.099 120.200 -0.153 0.000 2.712 65 E HA 0.323 4.673 4.350 -0.000 0.000 0.221 65 E C 0.693 177.306 176.600 0.021 0.000 0.943 65 E CA -0.518 55.886 56.400 0.007 0.000 1.259 65 E CB 0.537 30.253 29.700 0.027 0.000 1.167 65 E HN 0.381 nan 8.360 nan 0.000 0.569 66 K N -0.079 120.231 120.400 -0.150 0.000 2.603 66 K HA 0.248 4.568 4.320 -0.000 0.000 0.205 66 K C -0.426 176.108 176.600 -0.110 0.000 1.500 66 K CA -0.238 56.016 56.287 -0.055 0.000 1.059 66 K CB 1.052 33.522 32.500 -0.050 0.000 1.416 66 K HN -0.071 nan 8.250 nan 0.000 0.562 67 L N 2.042 123.077 121.223 -0.314 0.000 2.298 67 L HA 0.387 4.727 4.340 -0.000 0.000 0.284 67 L C -1.227 175.404 176.870 -0.398 0.000 1.013 67 L CA -0.436 54.261 54.840 -0.239 0.000 0.824 67 L CB 0.564 42.518 42.059 -0.175 0.000 1.221 67 L HN 0.009 nan 8.230 nan 0.000 0.418 68 Y N 1.917 122.206 120.300 -0.018 0.000 2.446 68 Y HA 0.458 5.008 4.550 -0.000 0.000 0.345 68 Y C 0.200 176.083 175.900 -0.029 0.000 0.984 68 Y CA -0.888 57.202 58.100 -0.017 0.000 1.058 68 Y CB 1.973 40.424 38.460 -0.015 0.000 1.220 68 Y HN 0.355 nan 8.280 nan 0.000 0.455 69 K N 3.148 123.635 120.400 0.145 0.000 2.276 69 K HA 0.359 4.679 4.320 -0.000 0.000 0.285 69 K C 0.011 176.650 176.600 0.066 0.000 1.062 69 K CA -0.048 56.286 56.287 0.077 0.000 0.918 69 K CB 0.459 32.993 32.500 0.058 0.000 1.055 69 K HN 0.829 nan 8.250 nan 0.000 0.477 70 L N 2.653 123.898 121.223 0.037 0.000 2.269 70 L HA 0.145 4.485 4.340 -0.000 0.000 0.200 70 L C 1.143 178.022 176.870 0.015 0.000 1.069 70 L CA 0.473 55.318 54.840 0.009 0.000 0.804 70 L CB -0.052 42.000 42.059 -0.012 0.000 0.987 70 L HN 0.723 nan 8.230 nan 0.000 0.468 71 N N -1.639 117.077 118.700 0.026 0.000 3.167 71 N HA 0.097 4.837 4.740 -0.000 0.000 0.323 71 N C -0.374 175.162 175.510 0.044 0.000 1.478 71 N CA -0.596 52.472 53.050 0.029 0.000 0.753 71 N CB 1.866 40.366 38.487 0.021 0.000 1.721 71 N HN -0.197 nan 8.380 nan 0.000 0.618 72 D N -0.180 120.252 120.400 0.052 0.000 2.354 72 D HA 0.115 4.755 4.640 -0.000 0.000 0.209 72 D C 0.162 176.507 176.300 0.075 0.000 1.015 72 D CA 0.922 54.959 54.000 0.063 0.000 0.867 72 D CB 0.411 41.253 40.800 0.070 0.000 0.933 72 D HN 0.363 nan 8.370 nan 0.000 0.520 73 K N -0.447 120.002 120.400 0.082 0.000 2.438 73 K HA 0.310 4.630 4.320 -0.000 0.000 0.206 73 K C 0.196 176.869 176.600 0.122 0.000 1.081 73 K CA 0.084 56.442 56.287 0.117 0.000 1.053 73 K CB 2.010 34.597 32.500 0.144 0.000 0.908 73 K HN -0.012 nan 8.250 nan 0.000 0.556 74 I N 0.911 121.532 120.570 0.086 0.000 2.569 74 I HA 0.452 4.622 4.170 -0.000 0.000 0.290 74 I C -1.095 175.065 176.117 0.071 0.000 1.088 74 I CA -0.990 60.365 61.300 0.092 0.000 1.047 74 I CB 2.192 40.234 38.000 0.070 0.000 1.237 74 I HN -0.107 nan 8.210 nan 0.000 0.421 75 A N 5.090 127.956 122.820 0.077 0.000 2.527 75 A HA 0.955 5.275 4.320 -0.000 0.000 0.293 75 A C -1.069 176.531 177.584 0.027 0.000 1.117 75 A CA -0.655 51.408 52.037 0.043 0.000 0.723 75 A CB 2.128 21.141 19.000 0.021 0.000 1.313 75 A HN 0.629 nan 8.150 nan 0.000 0.411 76 V N -2.462 117.446 119.914 -0.011 0.000 2.962 76 V HA 0.967 5.087 4.120 -0.000 0.000 0.313 76 V C -0.074 176.029 176.094 0.014 0.000 1.099 76 V CA -0.459 61.794 62.300 -0.077 0.000 0.971 76 V CB 1.316 32.966 31.823 -0.290 0.000 1.028 76 V HN 2.006 nan 8.190 nan 0.000 0.430 77 A N 2.566 125.391 122.820 0.007 0.000 2.318 77 A HA 0.859 5.179 4.320 -0.000 0.000 0.324 77 A C -0.575 177.062 177.584 0.088 0.000 1.170 77 A CA -0.682 51.366 52.037 0.018 0.000 0.810 77 A CB 1.481 20.449 19.000 -0.054 0.000 1.198 77 A HN 1.200 nan 8.150 nan 0.000 0.484 78 V N 1.338 121.322 119.914 0.117 0.000 2.532 78 V HA 0.710 4.830 4.120 -0.000 0.000 0.295 78 V C 0.423 176.502 176.094 -0.026 0.000 1.041 78 V CA 0.061 62.408 62.300 0.077 0.000 0.926 78 V CB 1.575 33.517 31.823 0.197 0.000 0.992 78 V HN 1.236 nan 8.190 nan 0.000 0.457 79 A N 3.348 126.099 122.820 -0.115 0.000 2.522 79 A HA 0.909 5.229 4.320 -0.000 0.000 0.285 79 A C 0.132 177.643 177.584 -0.122 0.000 1.198 79 A CA 0.279 52.257 52.037 -0.099 0.000 0.742 79 A CB 0.952 19.890 19.000 -0.103 0.000 1.176 79 A HN 1.694 nan 8.150 nan 0.000 0.444 80 G N 0.707 109.463 108.800 -0.074 0.000 2.291 80 G HA2 0.289 4.249 3.960 -0.000 0.000 0.249 80 G HA3 0.289 4.249 3.960 -0.000 0.000 0.249 80 G C -1.260 173.621 174.900 -0.031 0.000 1.340 80 G CA -0.993 44.069 45.100 -0.062 0.000 1.017 80 G HN 0.781 nan 8.290 nan 0.000 0.470 81 L N 2.437 123.645 121.223 -0.025 0.000 2.530 81 L HA 0.201 4.541 4.340 -0.000 0.000 0.273 81 L C 2.230 179.102 176.870 0.004 0.000 1.141 81 L CA 1.089 55.930 54.840 0.000 0.000 0.905 81 L CB -0.398 41.668 42.059 0.011 0.000 1.202 81 L HN 0.788 nan 8.230 nan 0.000 0.473 82 T N 2.670 117.239 114.554 0.026 0.000 2.665 82 T HA -0.230 4.120 4.350 -0.000 0.000 0.268 82 T C 1.905 176.621 174.700 0.027 0.000 1.035 82 T CA 1.784 63.915 62.100 0.051 0.000 1.151 82 T CB 0.143 69.063 68.868 0.087 0.000 0.862 82 T HN 0.745 nan 8.240 nan 0.000 0.438 83 A N 1.887 124.726 122.820 0.030 0.000 1.908 83 A HA -0.185 4.135 4.320 -0.000 0.000 0.218 83 A C 2.113 179.720 177.584 0.039 0.000 1.181 83 A CA 1.977 54.031 52.037 0.028 0.000 0.627 83 A CB -0.763 18.257 19.000 0.033 0.000 0.818 83 A HN 0.373 nan 8.150 nan 0.000 0.445 84 D N -0.093 120.343 120.400 0.061 0.000 2.117 84 D HA -0.024 4.616 4.640 -0.000 0.000 0.197 84 D C 2.255 178.593 176.300 0.062 0.000 0.987 84 D CA 1.502 55.588 54.000 0.144 0.000 0.829 84 D CB -0.405 40.498 40.800 0.171 0.000 0.961 84 D HN 0.421 nan 8.370 nan 0.000 0.460 85 A N 1.072 123.889 122.820 -0.006 0.000 1.883 85 A HA -0.229 4.091 4.320 -0.000 0.000 0.217 85 A C 2.042 179.597 177.584 -0.049 0.000 1.186 85 A CA 1.559 53.596 52.037 0.001 0.000 0.624 85 A CB -0.583 18.411 19.000 -0.010 0.000 0.822 85 A HN 0.190 nan 8.150 nan 0.000 0.444 86 E N -0.408 119.712 120.200 -0.133 0.000 2.085 86 E HA -0.192 4.158 4.350 -0.000 0.000 0.194 86 E C 1.956 178.491 176.600 -0.108 0.000 0.994 86 E CA 1.200 57.484 56.400 -0.192 0.000 0.801 86 E CB -0.313 29.305 29.700 -0.136 0.000 0.743 86 E HN 0.548 nan 8.360 nan 0.000 0.453 87 I N 1.095 121.638 120.570 -0.046 0.000 2.163 87 I HA -0.270 3.900 4.170 -0.000 0.000 0.243 87 I C 2.498 178.552 176.117 -0.104 0.000 1.085 87 I CA 1.322 62.607 61.300 -0.026 0.000 1.347 87 I CB -1.049 36.999 38.000 0.081 0.000 1.044 87 I HN 0.163 nan 8.210 nan 0.000 0.408 88 L N -0.026 121.088 121.223 -0.182 0.000 2.093 88 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 88 L C 2.591 179.360 176.870 -0.169 0.000 1.085 88 L CA 1.114 55.819 54.840 -0.225 0.000 0.755 88 L CB -0.389 41.557 42.059 -0.189 0.000 0.904 88 L HN 0.147 nan 8.230 nan 0.000 0.435 89 I N 0.158 120.629 120.570 -0.165 0.000 2.179 89 I HA -0.328 3.842 4.170 -0.000 0.000 0.242 89 I C 2.350 178.381 176.117 -0.143 0.000 1.088 89 I CA 1.649 62.816 61.300 -0.222 0.000 1.357 89 I CB -0.345 37.476 38.000 -0.298 0.000 1.051 89 I HN 0.363 nan 8.210 nan 0.000 0.409 90 N N 0.524 119.158 118.700 -0.110 0.000 2.084 90 N HA -0.227 4.513 4.740 -0.000 0.000 0.190 90 N C 1.923 177.410 175.510 -0.038 0.000 1.030 90 N CA 2.387 55.401 53.050 -0.060 0.000 0.849 90 N CB -0.231 38.233 38.487 -0.039 0.000 1.012 90 N HN 0.417 nan 8.380 nan 0.000 0.423 91 T N -2.539 111.987 114.554 -0.047 0.000 2.833 91 T HA 0.018 4.368 4.350 -0.000 0.000 0.269 91 T C 1.880 176.576 174.700 -0.007 0.000 1.054 91 T CA 1.228 63.315 62.100 -0.022 0.000 1.135 91 T CB -0.659 68.187 68.868 -0.038 0.000 0.869 91 T HN 0.257 nan 8.240 nan 0.000 0.466 92 A N 1.860 124.652 122.820 -0.047 0.000 1.898 92 A HA 0.037 4.357 4.320 -0.000 0.000 0.216 92 A C 2.608 180.194 177.584 0.004 0.000 1.181 92 A CA 1.298 53.319 52.037 -0.027 0.000 0.620 92 A CB -0.637 18.297 19.000 -0.110 0.000 0.819 92 A HN 0.564 nan 8.150 nan 0.000 0.442 93 R N -0.912 119.578 120.500 -0.017 0.000 2.096 93 R HA -0.065 4.275 4.340 -0.000 0.000 0.235 93 R C 1.905 178.218 176.300 0.022 0.000 1.127 93 R CA 1.524 57.622 56.100 -0.002 0.000 0.968 93 R CB -0.459 29.837 30.300 -0.006 0.000 0.861 93 R HN 0.527 nan 8.270 nan 0.000 0.440 94 I N -0.585 120.007 120.570 0.037 0.000 2.202 94 I HA -0.268 3.902 4.170 -0.000 0.000 0.242 94 I C 2.426 178.604 176.117 0.100 0.000 1.091 94 I CA 1.440 62.774 61.300 0.056 0.000 1.368 94 I CB -0.341 37.690 38.000 0.052 0.000 1.058 94 I HN 0.161 nan 8.210 nan 0.000 0.410 95 H N 1.035 120.107 119.070 0.005 0.000 2.387 95 H HA -0.147 4.409 4.556 -0.000 0.000 0.299 95 H C 2.101 177.460 175.328 0.052 0.000 1.099 95 H CA 1.586 57.647 56.048 0.022 0.000 1.315 95 H CB -0.159 29.596 29.762 -0.011 0.000 1.380 95 H HN 0.314 nan 8.280 nan 0.000 0.513 96 A N 0.337 123.113 122.820 -0.074 0.000 1.902 96 A HA -0.157 4.163 4.320 -0.000 0.000 0.217 96 A C 2.281 179.861 177.584 -0.007 0.000 1.181 96 A CA 1.545 53.514 52.037 -0.113 0.000 0.623 96 A CB -0.263 18.701 19.000 -0.059 0.000 0.818 96 A HN 0.476 nan 8.150 nan 0.000 0.443 97 Q N 0.059 119.871 119.800 0.020 0.000 2.172 97 Q HA -0.087 4.253 4.340 -0.000 0.000 0.200 97 Q C 1.633 177.657 176.000 0.041 0.000 0.964 97 Q CA 1.083 56.908 55.803 0.037 0.000 0.855 97 Q CB -0.495 28.261 28.738 0.030 0.000 0.918 97 Q HN 0.654 nan 8.270 nan 0.000 0.444 98 N N 0.279 119.010 118.700 0.053 0.000 2.120 98 N HA -0.165 4.575 4.740 -0.000 0.000 0.188 98 N C 1.698 177.225 175.510 0.029 0.000 1.024 98 N CA 0.923 54.001 53.050 0.045 0.000 0.852 98 N CB -0.475 38.072 38.487 0.100 0.000 1.003 98 N HN 0.297 nan 8.380 nan 0.000 0.424 99 Y N 1.303 121.569 120.300 -0.056 0.000 2.145 99 Y HA -0.167 4.383 4.550 0.000 0.000 0.286 99 Y C 2.294 178.229 175.900 0.059 0.000 1.145 99 Y CA 1.115 59.224 58.100 0.015 0.000 1.148 99 Y CB -0.370 38.037 38.460 -0.087 0.000 0.981 99 Y HN -0.027 nan 8.280 nan 0.000 0.507 100 L N 1.087 122.408 121.223 0.164 0.000 2.017 100 L HA -0.180 4.160 4.340 -0.000 0.000 0.208 100 L C 2.367 179.235 176.870 -0.004 0.000 1.073 100 L CA 2.089 56.989 54.840 0.100 0.000 0.745 100 L CB -0.943 41.170 42.059 0.091 0.000 0.894 100 L HN 0.210 nan 8.230 nan 0.000 0.432 101 K N -1.733 118.649 120.400 -0.030 0.000 2.209 101 K HA -0.134 4.186 4.320 -0.000 0.000 0.204 101 K C 1.679 178.194 176.600 -0.142 0.000 1.048 101 K CA 1.663 57.912 56.287 -0.064 0.000 0.940 101 K CB -0.000 32.471 32.500 -0.048 0.000 0.729 101 K HN 0.419 nan 8.250 nan 0.000 0.451 102 T N -0.602 113.801 114.554 -0.253 0.000 2.852 102 T HA -0.039 4.311 4.350 -0.000 0.000 0.256 102 T C 0.823 175.179 174.700 -0.574 0.000 1.038 102 T CA 1.002 62.809 62.100 -0.488 0.000 1.141 102 T CB -0.116 68.284 68.868 -0.781 0.000 0.869 102 T HN 0.235 nan 8.240 nan 0.000 0.439 103 Y N 0.761 120.881 120.300 -0.299 0.000 2.467 103 Y HA 0.398 4.948 4.550 -0.000 0.000 0.250 103 Y C 0.911 176.725 175.900 -0.144 0.000 1.155 103 Y CA -1.061 56.878 58.100 -0.267 0.000 1.249 103 Y CB -0.166 38.011 38.460 -0.471 0.000 1.146 103 Y HN 0.048 nan 8.280 nan 0.000 0.524 104 N N 2.155 120.861 118.700 0.011 0.000 2.727 104 N HA -0.226 4.514 4.740 -0.000 0.000 0.249 104 N C -0.881 174.668 175.510 0.065 0.000 1.048 104 N CA 1.262 54.329 53.050 0.029 0.000 0.714 104 N CB -0.985 37.511 38.487 0.014 0.000 0.959 104 N HN 0.586 nan 8.380 nan 0.000 0.544 105 E N -0.394 119.872 120.200 0.110 0.000 2.372 105 E HA 0.209 4.559 4.350 -0.000 0.000 0.279 105 E C -1.224 175.515 176.600 0.232 0.000 0.946 105 E CA -0.811 55.676 56.400 0.144 0.000 0.769 105 E CB 1.456 31.243 29.700 0.144 0.000 1.230 105 E HN 0.006 nan 8.360 nan 0.000 0.442 106 D N 1.756 122.250 120.400 0.158 0.000 2.399 106 D HA 0.098 4.738 4.640 -0.000 0.000 0.241 106 D C 0.100 176.447 176.300 0.079 0.000 1.133 106 D CA 0.123 54.199 54.000 0.126 0.000 0.890 106 D CB 0.946 41.786 40.800 0.067 0.000 1.201 106 D HN 0.374 nan 8.370 nan 0.000 0.432 107 I N 2.504 123.030 120.570 -0.074 0.000 2.598 107 I HA 0.040 4.210 4.170 -0.000 0.000 0.284 107 I C -2.151 173.720 176.117 -0.409 0.000 1.140 107 I CA -1.384 59.570 61.300 -0.577 0.000 1.420 107 I CB 0.734 38.355 38.000 -0.632 0.000 1.387 107 I HN 0.014 nan 8.210 nan 0.000 0.553 108 P HA -0.008 nan 4.420 nan 0.000 0.268 108 P C 0.913 178.077 177.300 -0.227 0.000 1.204 108 P CA -0.279 62.669 63.100 -0.254 0.000 0.768 108 P CB 0.867 32.431 31.700 -0.226 0.000 0.842 109 V N 3.464 123.311 119.914 -0.112 0.000 2.250 109 V HA -0.315 3.805 4.120 -0.000 0.000 0.250 109 V C 2.168 178.109 176.094 -0.256 0.000 1.060 109 V CA 2.384 64.630 62.300 -0.091 0.000 1.030 109 V CB -1.109 30.776 31.823 0.104 0.000 0.643 109 V HN 0.709 nan 8.190 nan 0.000 0.445 110 E N -0.108 119.958 120.200 -0.224 0.000 2.110 110 E HA -0.233 4.117 4.350 -0.000 0.000 0.193 110 E C 2.163 178.496 176.600 -0.444 0.000 0.988 110 E CA 1.650 57.763 56.400 -0.479 0.000 0.804 110 E CB -0.212 29.370 29.700 -0.197 0.000 0.745 110 E HN 0.633 nan 8.360 nan 0.000 0.458 111 I N 1.032 121.427 120.570 -0.291 0.000 2.208 111 I HA -0.285 3.885 4.170 -0.000 0.000 0.245 111 I C 2.586 178.569 176.117 -0.223 0.000 1.097 111 I CA 0.937 62.096 61.300 -0.235 0.000 1.363 111 I CB -0.186 37.660 38.000 -0.257 0.000 1.051 111 I HN 0.270 nan 8.210 nan 0.000 0.413 112 L N -0.101 120.951 121.223 -0.285 0.000 2.056 112 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 112 L C 2.489 179.151 176.870 -0.346 0.000 1.078 112 L CA 1.264 55.987 54.840 -0.196 0.000 0.749 112 L CB -0.093 41.835 42.059 -0.220 0.000 0.901 112 L HN -0.026 nan 8.230 nan 0.000 0.433 113 V N 0.252 119.774 119.914 -0.654 0.000 2.343 113 V HA -0.285 3.835 4.120 -0.000 0.000 0.247 113 V C 2.763 178.308 176.094 -0.915 0.000 1.051 113 V CA 2.159 63.826 62.300 -1.056 0.000 1.036 113 V CB -0.752 30.163 31.823 -1.514 0.000 0.654 113 V HN 0.520 nan 8.190 nan 0.000 0.451 114 R N 0.109 120.085 120.500 -0.873 0.000 2.081 114 R HA -0.225 4.115 4.340 -0.000 0.000 0.235 114 R C 2.464 178.573 176.300 -0.318 0.000 1.131 114 R CA 1.961 57.656 56.100 -0.675 0.000 0.960 114 R CB -0.250 29.820 30.300 -0.383 0.000 0.856 114 R HN 0.348 nan 8.270 nan 0.000 0.436 115 R N 1.035 121.385 120.500 -0.250 0.000 2.083 115 R HA -0.075 4.265 4.340 -0.000 0.000 0.237 115 R C 2.248 178.441 176.300 -0.178 0.000 1.137 115 R CA 1.591 57.563 56.100 -0.214 0.000 0.951 115 R CB -0.991 29.104 30.300 -0.342 0.000 0.851 115 R HN 0.346 nan 8.270 nan 0.000 0.434 116 L N -0.054 121.063 121.223 -0.176 0.000 2.083 116 L HA -0.166 4.174 4.340 -0.000 0.000 0.209 116 L C 2.027 178.871 176.870 -0.043 0.000 1.083 116 L CA 1.814 56.592 54.840 -0.104 0.000 0.752 116 L CB -0.279 41.739 42.059 -0.067 0.000 0.899 116 L HN 0.298 nan 8.230 nan 0.000 0.433 117 S N -0.530 115.126 115.700 -0.072 0.000 2.402 117 S HA -0.161 4.309 4.470 -0.000 0.000 0.229 117 S C 1.374 176.006 174.600 0.054 0.000 1.021 117 S CA 1.108 59.328 58.200 0.033 0.000 0.974 117 S CB -0.204 63.028 63.200 0.053 0.000 0.800 117 S HN 0.465 nan 8.310 nan 0.000 0.484 118 D N 1.576 121.982 120.400 0.010 0.000 2.178 118 D HA 0.011 4.651 4.640 -0.000 0.000 0.202 118 D C 1.826 178.168 176.300 0.071 0.000 0.974 118 D CA 0.598 54.623 54.000 0.041 0.000 0.841 118 D CB -0.228 40.578 40.800 0.009 0.000 0.953 118 D HN 0.312 nan 8.370 nan 0.000 0.478 119 I N 0.865 121.465 120.570 0.050 0.000 2.226 119 I HA -0.245 3.925 4.170 -0.000 0.000 0.245 119 I C 2.117 178.358 176.117 0.208 0.000 1.100 119 I CA 1.116 62.484 61.300 0.114 0.000 1.374 119 I CB -0.393 37.620 38.000 0.021 0.000 1.057 119 I HN 0.033 nan 8.210 nan 0.000 0.413 120 K N 0.329 120.802 120.400 0.123 0.000 2.026 120 K HA -0.217 4.103 4.320 -0.000 0.000 0.208 120 K C 2.179 178.894 176.600 0.192 0.000 1.048 120 K CA 1.053 57.447 56.287 0.178 0.000 0.929 120 K CB -0.290 32.283 32.500 0.122 0.000 0.713 120 K HN 0.219 nan 8.250 nan 0.000 0.439 121 Q N 0.820 120.698 119.800 0.129 0.000 2.173 121 Q HA -0.178 4.162 4.340 -0.000 0.000 0.208 121 Q C 2.000 178.024 176.000 0.039 0.000 0.989 121 Q CA 2.134 57.987 55.803 0.083 0.000 0.872 121 Q CB -0.447 28.338 28.738 0.078 0.000 0.909 121 Q HN 0.441 nan 8.270 nan 0.000 0.420 122 G N -0.598 108.246 108.800 0.072 0.000 2.446 122 G HA2 -0.265 3.695 3.960 -0.000 0.000 0.217 122 G HA3 -0.265 3.695 3.960 -0.000 0.000 0.217 122 G C 0.907 175.626 174.900 -0.300 0.000 1.168 122 G CA 0.794 45.820 45.100 -0.124 0.000 0.771 122 G HN 0.415 nan 8.290 nan 0.000 0.551 123 Y N 1.069 121.285 120.300 -0.141 0.000 2.716 123 Y HA 0.052 4.602 4.550 -0.000 0.000 0.302 123 Y C 2.867 178.672 175.900 -0.160 0.000 1.160 123 Y CA 1.086 59.104 58.100 -0.135 0.000 1.362 123 Y CB -0.201 38.227 38.460 -0.054 0.000 0.988 123 Y HN 0.135 nan 8.280 nan 0.000 0.546 124 T N -1.678 112.846 114.554 -0.049 0.000 3.040 124 T HA -0.052 4.298 4.350 -0.000 0.000 0.252 124 T C 1.706 176.301 174.700 -0.175 0.000 1.064 124 T CA 0.698 62.744 62.100 -0.090 0.000 1.110 124 T CB 0.223 69.062 68.868 -0.047 0.000 0.921 124 T HN 0.330 nan 8.240 nan 0.000 0.480 125 Q N 0.117 119.771 119.800 -0.243 0.000 2.280 125 Q HA 0.105 4.445 4.340 -0.000 0.000 0.228 125 Q C -0.454 175.473 176.000 -0.123 0.000 0.857 125 Q CA -0.014 55.678 55.803 -0.185 0.000 0.939 125 Q CB 0.511 29.199 28.738 -0.083 0.000 1.114 125 Q HN 0.735 nan 8.270 nan 0.000 0.514 126 H N -5.258 113.767 119.070 -0.075 0.000 3.037 126 H HA 0.551 5.107 4.556 -0.000 0.000 0.336 126 H C 0.232 175.478 175.328 -0.137 0.000 1.323 126 H CA -0.312 55.683 56.048 -0.088 0.000 1.159 126 H CB 0.837 30.558 29.762 -0.069 0.000 1.882 126 H HN 0.016 nan 8.280 nan 0.000 0.535 127 G N -0.414 108.427 108.800 0.069 0.000 2.232 127 G HA2 0.082 4.042 3.960 -0.000 0.000 0.226 127 G HA3 0.082 4.042 3.960 -0.000 0.000 0.226 127 G C 1.337 176.197 174.900 -0.068 0.000 0.996 127 G CA 0.788 45.872 45.100 -0.026 0.000 0.626 127 G HN 2.046 nan 8.290 nan 0.000 0.509 128 G N -0.287 108.476 108.800 -0.062 0.000 2.203 128 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.263 128 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.263 128 G C 0.379 175.250 174.900 -0.049 0.000 1.012 128 G CA 1.078 46.151 45.100 -0.046 0.000 0.749 128 G HN 1.367 nan 8.290 nan 0.000 0.512 129 L N -0.455 120.721 121.223 -0.078 0.000 2.352 129 L HA 0.612 4.952 4.340 -0.000 0.000 0.269 129 L C 1.358 178.225 176.870 -0.005 0.000 1.034 129 L CA -1.397 53.418 54.840 -0.043 0.000 0.806 129 L CB 1.103 43.129 42.059 -0.055 0.000 1.244 129 L HN 0.413 nan 8.230 nan 0.000 0.447 130 R N 0.709 121.202 120.500 -0.011 0.000 2.539 130 R HA 0.415 4.755 4.340 -0.000 0.000 0.275 130 R C -2.626 173.636 176.300 -0.064 0.000 1.077 130 R CA -1.379 54.704 56.100 -0.028 0.000 1.097 130 R CB -0.169 30.107 30.300 -0.041 0.000 1.018 130 R HN 0.223 nan 8.270 nan 0.000 0.483 131 P HA 0.059 nan 4.420 nan 0.000 0.274 131 P C -0.942 176.221 177.300 -0.227 0.000 1.260 131 P CA -0.312 62.741 63.100 -0.078 0.000 0.793 131 P CB 0.303 32.011 31.700 0.014 0.000 1.048 132 F N -0.533 119.332 119.950 -0.141 0.000 2.427 132 F HA 0.358 4.885 4.527 -0.000 0.000 0.352 132 F C 1.694 177.426 175.800 -0.113 0.000 1.100 132 F CA 0.125 58.032 58.000 -0.156 0.000 1.191 132 F CB 0.097 38.971 39.000 -0.211 0.000 1.128 132 F HN 0.241 nan 8.300 nan 0.000 0.533 133 G N 3.140 111.973 108.800 0.055 0.000 3.458 133 G HA2 0.446 4.406 3.960 -0.000 0.000 0.256 133 G HA3 0.446 4.406 3.960 -0.000 0.000 0.256 133 G C -0.852 174.018 174.900 -0.050 0.000 0.938 133 G CA -0.079 45.025 45.100 0.006 0.000 1.890 133 G HN 0.435 nan 8.290 nan 0.000 0.639 134 V N -0.068 119.783 119.914 -0.105 0.000 2.932 134 V HA 0.628 4.748 4.120 -0.000 0.000 0.307 134 V C -0.432 175.434 176.094 -0.381 0.000 1.147 134 V CA -0.770 61.347 62.300 -0.304 0.000 0.951 134 V CB 2.455 33.978 31.823 -0.500 0.000 1.031 134 V HN 0.336 nan 8.190 nan 0.000 0.426 135 S N 2.976 118.408 115.700 -0.448 0.000 2.538 135 S HA 0.816 5.286 4.470 -0.000 0.000 0.288 135 S C -1.176 173.160 174.600 -0.441 0.000 1.108 135 S CA -0.374 57.632 58.200 -0.323 0.000 0.971 135 S CB 1.292 64.404 63.200 -0.147 0.000 1.041 135 S HN 0.466 nan 8.310 nan 0.000 0.483 136 F N 1.769 121.645 119.950 -0.124 0.000 2.522 136 F HA 0.617 5.144 4.527 0.000 0.000 0.324 136 F C 0.013 175.641 175.800 -0.286 0.000 1.077 136 F CA -0.955 56.852 58.000 -0.321 0.000 0.944 136 F CB 1.277 39.833 39.000 -0.741 0.000 1.175 136 F HN 0.286 nan 8.300 nan 0.000 0.468 137 I N 2.956 123.487 120.570 -0.066 0.000 2.382 137 I HA 0.267 4.437 4.170 -0.000 0.000 0.286 137 I C -1.265 174.814 176.117 -0.063 0.000 1.002 137 I CA -0.762 60.540 61.300 0.003 0.000 1.135 137 I CB 1.154 39.142 38.000 -0.020 0.000 1.288 137 I HN 0.457 nan 8.210 nan 0.000 0.448 138 Y N 4.766 125.170 120.300 0.173 0.000 2.330 138 Y HA 0.633 5.183 4.550 -0.000 0.000 0.336 138 Y C 0.417 176.402 175.900 0.143 0.000 1.036 138 Y CA -0.900 57.281 58.100 0.135 0.000 1.125 138 Y CB 1.629 40.178 38.460 0.148 0.000 1.194 138 Y HN 0.551 nan 8.280 nan 0.000 0.469 139 A N 2.583 125.542 122.820 0.231 0.000 2.409 139 A HA 0.798 5.118 4.320 -0.000 0.000 0.300 139 A C -0.035 177.667 177.584 0.198 0.000 1.273 139 A CA -0.105 52.039 52.037 0.178 0.000 0.774 139 A CB 0.082 19.133 19.000 0.084 0.000 1.144 139 A HN 0.894 nan 8.150 nan 0.000 0.472 140 G N -0.014 108.929 108.800 0.238 0.000 2.733 140 G HA2 0.607 4.567 3.960 -0.000 0.000 0.288 140 G HA3 0.607 4.567 3.960 -0.000 0.000 0.288 140 G C -1.858 173.206 174.900 0.273 0.000 1.373 140 G CA -0.616 44.621 45.100 0.229 0.000 0.895 140 G HN 0.950 nan 8.290 nan 0.000 0.479 141 Y N 0.868 121.217 120.300 0.081 0.000 2.433 141 Y HA 0.553 5.103 4.550 -0.000 0.000 0.337 141 Y C -1.542 174.338 175.900 -0.034 0.000 1.026 141 Y CA -1.016 57.074 58.100 -0.017 0.000 1.037 141 Y CB 2.145 40.527 38.460 -0.130 0.000 1.245 141 Y HN 0.859 nan 8.280 nan 0.000 0.443 142 D N 2.175 122.089 120.400 -0.811 0.000 2.596 142 D HA 0.185 4.825 4.640 -0.000 0.000 0.234 142 D C -0.488 175.376 176.300 -0.727 0.000 1.181 142 D CA -0.677 53.013 54.000 -0.518 0.000 0.856 142 D CB 1.145 41.810 40.800 -0.225 0.000 1.498 142 D HN 0.457 nan 8.370 nan 0.000 0.446 143 D N -0.093 120.100 120.400 -0.346 0.000 2.358 143 D HA -0.125 4.515 4.640 -0.000 0.000 0.241 143 D C 0.780 176.934 176.300 -0.243 0.000 1.094 143 D CA 0.117 53.976 54.000 -0.235 0.000 0.907 143 D CB 0.019 40.774 40.800 -0.075 0.000 0.893 143 D HN 0.500 nan 8.370 nan 0.000 0.528 144 R N -0.647 119.663 120.500 -0.317 0.000 2.476 144 R HA 0.327 4.667 4.340 -0.000 0.000 0.276 144 R C 0.520 176.516 176.300 -0.508 0.000 0.941 144 R CA 0.170 56.020 56.100 -0.415 0.000 1.088 144 R CB 0.598 30.589 30.300 -0.515 0.000 1.216 144 R HN 0.221 nan 8.270 nan 0.000 0.533 145 G N -0.526 108.088 108.800 -0.309 0.000 3.008 145 G HA2 0.128 4.088 3.960 -0.000 0.000 0.148 145 G HA3 0.128 4.088 3.960 -0.000 0.000 0.148 145 G C -1.502 173.177 174.900 -0.368 0.000 1.184 145 G CA -0.602 44.171 45.100 -0.545 0.000 1.087 145 G HN 0.041 nan 8.290 nan 0.000 0.602 146 Y N 1.908 122.316 120.300 0.179 0.000 2.442 146 Y HA 0.505 5.055 4.550 0.000 0.000 0.330 146 Y C 0.872 176.814 175.900 0.070 0.000 1.129 146 Y CA 0.420 58.642 58.100 0.204 0.000 1.365 146 Y CB 0.761 39.346 38.460 0.208 0.000 1.233 146 Y HN 0.239 nan 8.280 nan 0.000 0.529 147 Q N 2.372 122.297 119.800 0.207 0.000 2.389 147 Q HA 0.664 5.004 4.340 -0.000 0.000 0.277 147 Q C -1.846 174.156 176.000 0.003 0.000 1.082 147 Q CA -1.196 54.611 55.803 0.008 0.000 0.810 147 Q CB 2.966 31.692 28.738 -0.021 0.000 1.374 147 Q HN 0.493 nan 8.270 nan 0.000 0.422 148 L N 1.969 123.084 121.223 -0.179 0.000 2.409 148 L HA 0.574 4.914 4.340 -0.000 0.000 0.272 148 L C -1.941 174.861 176.870 -0.114 0.000 0.980 148 L CA -0.228 54.598 54.840 -0.025 0.000 0.826 148 L CB 1.318 43.400 42.059 0.038 0.000 1.268 148 L HN 0.589 nan 8.230 nan 0.000 0.407 149 Y N 1.545 122.031 120.300 0.309 0.000 2.634 149 Y HA 0.791 5.341 4.550 -0.000 0.000 0.340 149 Y C 0.007 176.224 175.900 0.527 0.000 1.058 149 Y CA -0.807 57.532 58.100 0.400 0.000 1.081 149 Y CB 2.624 41.236 38.460 0.252 0.000 1.295 149 Y HN 0.441 nan 8.280 nan 0.000 0.487 150 T N 1.386 116.397 114.554 0.762 0.000 3.032 150 T HA 0.584 4.934 4.350 -0.000 0.000 0.312 150 T C -1.546 173.496 174.700 0.569 0.000 1.078 150 T CA -0.713 61.724 62.100 0.562 0.000 1.028 150 T CB 0.595 69.676 68.868 0.356 0.000 1.091 150 T HN 0.733 nan 8.240 nan 0.000 0.457 151 S N 3.453 119.465 115.700 0.520 0.000 2.548 151 S HA 0.873 5.343 4.470 -0.000 0.000 0.286 151 S C -0.682 174.061 174.600 0.239 0.000 1.098 151 S CA -0.908 57.554 58.200 0.436 0.000 0.930 151 S CB 1.697 65.229 63.200 0.554 0.000 1.070 151 S HN 0.903 nan 8.310 nan 0.000 0.480 152 N N 0.056 118.858 118.700 0.171 0.000 2.761 152 N HA 0.648 5.388 4.740 -0.000 0.000 0.283 152 N C -2.735 172.815 175.510 0.066 0.000 1.377 152 N CA -2.129 50.963 53.050 0.069 0.000 0.791 152 N CB 0.127 38.648 38.487 0.057 0.000 1.540 152 N HN 0.228 nan 8.380 nan 0.000 0.539 153 P HA -0.278 nan 4.420 nan 0.000 0.218 153 P C 1.100 178.442 177.300 0.070 0.000 1.152 153 P CA 2.308 65.440 63.100 0.054 0.000 0.857 153 P CB -0.011 31.709 31.700 0.033 0.000 0.787 154 S N -2.024 113.713 115.700 0.061 0.000 2.399 154 S HA -0.003 4.467 4.470 -0.000 0.000 0.231 154 S C 1.783 176.431 174.600 0.080 0.000 1.022 154 S CA 1.348 59.582 58.200 0.057 0.000 0.983 154 S CB -1.312 61.919 63.200 0.052 0.000 0.803 154 S HN 0.329 nan 8.310 nan 0.000 0.480 155 G N 1.138 110.004 108.800 0.110 0.000 2.168 155 G HA2 -0.216 3.744 3.960 -0.000 0.000 0.197 155 G HA3 -0.216 3.744 3.960 -0.000 0.000 0.197 155 G C -0.185 174.819 174.900 0.172 0.000 0.997 155 G CA -0.005 45.176 45.100 0.135 0.000 0.658 155 G HN 0.720 nan 8.290 nan 0.000 0.513 156 N N 0.055 118.847 118.700 0.154 0.000 2.518 156 N HA 0.616 5.356 4.740 -0.000 0.000 0.283 156 N C -0.272 175.379 175.510 0.235 0.000 1.119 156 N CA -0.452 52.681 53.050 0.138 0.000 0.983 156 N CB 0.650 39.181 38.487 0.073 0.000 1.139 156 N HN 0.512 nan 8.380 nan 0.000 0.465 157 Y N -0.326 120.027 120.300 0.088 0.000 2.553 157 Y HA 0.638 5.188 4.550 -0.000 0.000 0.347 157 Y C -1.053 174.926 175.900 0.132 0.000 1.019 157 Y CA -0.861 57.321 58.100 0.136 0.000 1.032 157 Y CB 1.315 39.809 38.460 0.057 0.000 1.284 157 Y HN 0.429 nan 8.280 nan 0.000 0.466 158 T N -0.549 114.175 114.554 0.283 0.000 2.843 158 T HA 0.767 5.117 4.350 -0.000 0.000 0.302 158 T C -0.374 174.415 174.700 0.148 0.000 1.232 158 T CA -0.523 61.605 62.100 0.046 0.000 1.009 158 T CB 1.300 70.077 68.868 -0.153 0.000 1.254 158 T HN 1.309 nan 8.240 nan 0.000 0.504 159 G N -0.464 108.191 108.800 -0.242 0.000 2.389 159 G HA2 0.631 4.591 3.960 -0.000 0.000 0.328 159 G HA3 0.631 4.591 3.960 -0.000 0.000 0.328 159 G C -1.764 172.742 174.900 -0.656 0.000 1.133 159 G CA -0.943 43.926 45.100 -0.385 0.000 0.891 159 G HN 0.672 nan 8.290 nan 0.000 0.485 160 W N -0.169 121.020 121.300 -0.184 0.000 3.062 160 W HA 0.514 5.174 4.660 -0.000 0.000 0.336 160 W C 0.858 177.266 176.519 -0.185 0.000 1.224 160 W CA -0.884 56.368 57.345 -0.155 0.000 1.159 160 W CB 2.101 31.489 29.460 -0.121 0.000 1.454 160 W HN 0.459 nan 8.180 nan 0.000 0.569 161 K N 1.006 121.430 120.400 0.041 0.000 2.202 161 K HA 0.494 4.814 4.320 -0.000 0.000 0.201 161 K C 0.275 176.682 176.600 -0.321 0.000 1.051 161 K CA 0.741 56.932 56.287 -0.161 0.000 0.977 161 K CB 0.504 32.819 32.500 -0.308 0.000 0.792 161 K HN 0.322 nan 8.250 nan 0.000 0.469 162 A N 1.212 123.854 122.820 -0.296 0.000 2.540 162 A HA 0.661 4.981 4.320 -0.000 0.000 0.297 162 A C -1.466 175.978 177.584 -0.233 0.000 1.056 162 A CA -0.628 51.239 52.037 -0.284 0.000 0.700 162 A CB 1.383 20.116 19.000 -0.443 0.000 1.280 162 A HN 0.140 nan 8.150 nan 0.000 0.398 163 I N 0.845 121.248 120.570 -0.279 0.000 3.021 163 I HA 0.637 4.807 4.170 -0.000 0.000 0.305 163 I C -0.919 174.990 176.117 -0.346 0.000 1.434 163 I CA -0.304 60.707 61.300 -0.482 0.000 0.969 163 I CB 2.465 39.891 38.000 -0.956 0.000 1.328 163 I HN 1.038 nan 8.210 nan 0.000 0.486 164 S N 3.952 119.434 115.700 -0.363 0.000 2.595 164 S HA 0.912 5.382 4.470 -0.000 0.000 0.281 164 S C -0.946 173.518 174.600 -0.227 0.000 1.117 164 S CA -0.546 57.512 58.200 -0.238 0.000 0.873 164 S CB 1.949 65.042 63.200 -0.178 0.000 1.108 164 S HN 0.905 nan 8.310 nan 0.000 0.477 165 V N -2.092 117.727 119.914 -0.159 0.000 3.114 165 V HA 1.024 5.144 4.120 -0.000 0.000 0.308 165 V C 0.444 176.474 176.094 -0.106 0.000 1.168 165 V CA 0.154 62.374 62.300 -0.132 0.000 1.015 165 V CB 0.719 32.473 31.823 -0.115 0.000 1.050 165 V HN 2.382 nan 8.190 nan 0.000 0.433 166 G N 1.084 109.825 108.800 -0.098 0.000 2.445 166 G HA2 0.417 4.377 3.960 -0.000 0.000 0.212 166 G HA3 0.417 4.377 3.960 -0.000 0.000 0.212 166 G C 0.196 175.044 174.900 -0.087 0.000 1.217 166 G CA -0.144 44.906 45.100 -0.084 0.000 1.002 166 G HN 2.427 nan 8.290 nan 0.000 0.574 167 A N -0.062 122.718 122.820 -0.066 0.000 2.371 167 A HA 0.571 4.891 4.320 -0.000 0.000 0.257 167 A C 1.094 178.646 177.584 -0.053 0.000 1.089 167 A CA 0.954 52.956 52.037 -0.057 0.000 0.794 167 A CB -0.168 18.821 19.000 -0.019 0.000 1.029 167 A HN 1.944 nan 8.150 nan 0.000 0.488 168 N N 0.729 119.400 118.700 -0.048 0.000 2.725 168 N HA -0.186 4.554 4.740 -0.000 0.000 0.251 168 N C 0.958 176.435 175.510 -0.055 0.000 1.031 168 N CA 1.353 54.378 53.050 -0.041 0.000 0.720 168 N CB -1.899 36.572 38.487 -0.027 0.000 0.930 168 N HN 0.993 nan 8.380 nan 0.000 0.543 169 T N -4.435 110.076 114.554 -0.071 0.000 2.857 169 T HA -0.110 4.240 4.350 -0.000 0.000 0.266 169 T C 1.860 176.510 174.700 -0.082 0.000 1.048 169 T CA 1.402 63.446 62.100 -0.092 0.000 1.139 169 T CB -0.080 68.721 68.868 -0.112 0.000 0.874 169 T HN 0.316 nan 8.240 nan 0.000 0.455 170 S N 1.820 117.483 115.700 -0.061 0.000 2.359 170 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 170 S C 2.451 177.029 174.600 -0.037 0.000 1.035 170 S CA 1.443 59.617 58.200 -0.044 0.000 1.018 170 S CB -0.968 62.214 63.200 -0.030 0.000 0.876 170 S HN 0.710 nan 8.310 nan 0.000 0.448 171 A N 1.542 124.342 122.820 -0.033 0.000 1.858 171 A HA 0.218 4.538 4.320 -0.000 0.000 0.216 171 A C 2.542 180.108 177.584 -0.029 0.000 1.190 171 A CA 1.967 53.990 52.037 -0.024 0.000 0.617 171 A CB -1.556 17.433 19.000 -0.019 0.000 0.827 171 A HN 0.848 nan 8.150 nan 0.000 0.443 172 A N -1.383 121.412 122.820 -0.042 0.000 1.940 172 A HA -0.211 4.109 4.320 -0.000 0.000 0.219 172 A C 2.144 179.692 177.584 -0.060 0.000 1.176 172 A CA 2.170 54.177 52.037 -0.050 0.000 0.631 172 A CB -0.499 18.462 19.000 -0.066 0.000 0.814 172 A HN 0.495 nan 8.150 nan 0.000 0.446 173 Q N -0.603 119.151 119.800 -0.077 0.000 2.079 173 Q HA -0.086 4.254 4.340 -0.000 0.000 0.200 173 Q C 2.138 178.115 176.000 -0.040 0.000 0.974 173 Q CA 2.274 58.026 55.803 -0.086 0.000 0.840 173 Q CB -0.844 27.831 28.738 -0.105 0.000 0.898 173 Q HN 0.609 nan 8.270 nan 0.000 0.430 174 T N 0.620 115.160 114.554 -0.024 0.000 2.746 174 T HA -0.076 4.274 4.350 -0.000 0.000 0.267 174 T C 1.674 176.377 174.700 0.005 0.000 1.039 174 T CA 1.139 63.236 62.100 -0.003 0.000 1.142 174 T CB -0.198 68.668 68.868 -0.002 0.000 0.866 174 T HN 0.213 nan 8.240 nan 0.000 0.444 175 L N 0.295 121.518 121.223 -0.000 0.000 2.083 175 L HA -0.026 4.314 4.340 -0.000 0.000 0.209 175 L C 2.439 179.323 176.870 0.023 0.000 1.083 175 L CA 1.093 55.939 54.840 0.010 0.000 0.752 175 L CB -0.583 41.478 42.059 0.004 0.000 0.899 175 L HN 0.261 nan 8.230 nan 0.000 0.433 176 L N -0.641 120.589 121.223 0.011 0.000 2.072 176 L HA -0.196 4.144 4.340 -0.000 0.000 0.205 176 L C 2.557 179.467 176.870 0.067 0.000 1.079 176 L CA 1.086 55.944 54.840 0.030 0.000 0.752 176 L CB -0.414 41.627 42.059 -0.030 0.000 0.906 176 L HN 0.323 nan 8.230 nan 0.000 0.436 177 Q N -0.204 119.619 119.800 0.039 0.000 2.500 177 Q HA -0.187 4.153 4.340 -0.000 0.000 0.213 177 Q C 2.041 178.088 176.000 0.078 0.000 0.974 177 Q CA 0.908 56.749 55.803 0.064 0.000 0.918 177 Q CB 0.153 28.916 28.738 0.042 0.000 0.980 177 Q HN 0.488 nan 8.270 nan 0.000 0.505 178 M N -0.920 118.720 119.600 0.067 0.000 2.552 178 M HA -0.004 4.476 4.480 -0.000 0.000 0.264 178 M C 0.018 176.356 176.300 0.063 0.000 1.159 178 M CA 0.888 56.221 55.300 0.056 0.000 1.176 178 M CB 0.793 33.415 32.600 0.037 0.000 1.327 178 M HN 0.043 nan 8.290 nan 0.000 0.481 179 D N -0.740 119.708 120.400 0.080 0.000 2.469 179 D HA 0.077 4.717 4.640 -0.000 0.000 0.215 179 D C -0.694 175.659 176.300 0.088 0.000 1.154 179 D CA -0.050 53.990 54.000 0.067 0.000 0.832 179 D CB 0.196 41.027 40.800 0.051 0.000 1.008 179 D HN 0.251 nan 8.370 nan 0.000 0.506 180 Y N 3.131 123.440 120.300 0.014 0.000 2.309 180 Y HA 0.220 4.770 4.550 -0.000 0.000 0.327 180 Y C 0.092 176.003 175.900 0.018 0.000 1.172 180 Y CA -0.482 57.628 58.100 0.016 0.000 1.280 180 Y CB 0.600 39.073 38.460 0.021 0.000 1.234 180 Y HN -0.230 nan 8.280 nan 0.000 0.512 181 K N 3.567 123.514 120.400 -0.755 0.000 2.507 181 K HA 0.321 4.641 4.320 -0.000 0.000 0.251 181 K C -0.506 175.687 176.600 -0.678 0.000 0.943 181 K CA -0.835 55.155 56.287 -0.494 0.000 0.794 181 K CB 1.840 34.199 32.500 -0.236 0.000 1.188 181 K HN 0.433 nan 8.250 nan 0.000 0.428 182 D N 2.175 122.362 120.400 -0.355 0.000 2.191 182 D HA -0.245 4.395 4.640 -0.000 0.000 0.195 182 D C 0.645 176.867 176.300 -0.130 0.000 1.003 182 D CA 2.281 56.191 54.000 -0.150 0.000 0.867 182 D CB -0.087 40.715 40.800 0.003 0.000 0.926 182 D HN 0.872 nan 8.370 nan 0.000 0.450 183 D N -1.309 119.010 120.400 -0.134 0.000 2.336 183 D HA 0.049 4.689 4.640 -0.000 0.000 0.228 183 D C 0.832 177.073 176.300 -0.099 0.000 1.120 183 D CA -0.218 53.733 54.000 -0.080 0.000 0.839 183 D CB -0.226 40.544 40.800 -0.049 0.000 0.932 183 D HN 0.095 nan 8.370 nan 0.000 0.509 184 M N 0.198 119.692 119.600 -0.177 0.000 2.081 184 M HA 0.051 4.531 4.480 -0.000 0.000 0.259 184 M C 0.627 176.889 176.300 -0.065 0.000 1.274 184 M CA 0.422 55.637 55.300 -0.143 0.000 1.103 184 M CB 0.446 32.922 32.600 -0.205 0.000 1.349 184 M HN -0.064 nan 8.290 nan 0.000 0.435 185 K N -0.100 120.277 120.400 -0.039 0.000 2.477 185 K HA 0.287 4.607 4.320 -0.000 0.000 0.255 185 K C 0.230 176.828 176.600 -0.004 0.000 0.952 185 K CA -0.429 55.848 56.287 -0.017 0.000 0.826 185 K CB 1.865 34.361 32.500 -0.006 0.000 1.331 185 K HN 0.500 nan 8.250 nan 0.000 0.437 186 V N 2.471 122.380 119.914 -0.009 0.000 2.277 186 V HA -0.336 3.784 4.120 -0.000 0.000 0.253 186 V C 1.254 177.380 176.094 0.053 0.000 1.067 186 V CA 2.657 64.961 62.300 0.007 0.000 1.047 186 V CB -0.424 31.401 31.823 0.004 0.000 0.649 186 V HN 0.765 nan 8.190 nan 0.000 0.447 187 D N -0.489 119.944 120.400 0.055 0.000 2.178 187 D HA -0.143 4.497 4.640 -0.000 0.000 0.201 187 D C 1.854 178.190 176.300 0.059 0.000 0.980 187 D CA 1.241 55.282 54.000 0.069 0.000 0.842 187 D CB -0.279 40.552 40.800 0.051 0.000 0.948 187 D HN 0.483 nan 8.370 nan 0.000 0.472 188 D N 0.130 120.553 120.400 0.037 0.000 2.097 188 D HA -0.065 4.575 4.640 -0.000 0.000 0.197 188 D C 2.091 178.422 176.300 0.050 0.000 0.984 188 D CA 1.278 55.296 54.000 0.029 0.000 0.826 188 D CB -0.495 40.304 40.800 -0.001 0.000 0.973 188 D HN 0.167 nan 8.370 nan 0.000 0.460 189 A N 0.933 123.787 122.820 0.057 0.000 1.908 189 A HA -0.153 4.167 4.320 -0.000 0.000 0.218 189 A C 2.377 180.026 177.584 0.107 0.000 1.181 189 A CA 0.945 53.031 52.037 0.081 0.000 0.627 189 A CB -0.812 18.229 19.000 0.068 0.000 0.818 189 A HN 0.202 nan 8.150 nan 0.000 0.445 190 I N -0.755 119.899 120.570 0.141 0.000 2.194 190 I HA -0.296 3.874 4.170 -0.000 0.000 0.246 190 I C 2.606 178.850 176.117 0.211 0.000 1.093 190 I CA 2.015 63.475 61.300 0.266 0.000 1.355 190 I CB -0.344 37.815 38.000 0.264 0.000 1.046 190 I HN 0.546 nan 8.210 nan 0.000 0.413 191 E N 1.111 121.381 120.200 0.116 0.000 2.046 191 E HA -0.195 4.155 4.350 -0.000 0.000 0.190 191 E C 2.416 179.062 176.600 0.076 0.000 0.982 191 E CA 0.669 57.114 56.400 0.074 0.000 0.800 191 E CB 0.055 29.783 29.700 0.046 0.000 0.756 191 E HN 0.415 nan 8.360 nan 0.000 0.449 192 L N 0.507 121.777 121.223 0.078 0.000 2.042 192 L HA -0.219 4.121 4.340 -0.000 0.000 0.210 192 L C 2.458 179.372 176.870 0.074 0.000 1.076 192 L CA 1.547 56.431 54.840 0.072 0.000 0.749 192 L CB -0.464 41.648 42.059 0.088 0.000 0.893 192 L HN 0.238 nan 8.230 nan 0.000 0.432 193 A N 0.154 123.031 122.820 0.094 0.000 1.851 193 A HA -0.252 4.068 4.320 -0.000 0.000 0.216 193 A C 2.140 179.792 177.584 0.113 0.000 1.195 193 A CA 1.908 53.997 52.037 0.088 0.000 0.622 193 A CB -0.923 18.133 19.000 0.094 0.000 0.831 193 A HN 0.486 nan 8.150 nan 0.000 0.444 194 L N -0.753 120.565 121.223 0.158 0.000 2.042 194 L HA -0.220 4.120 4.340 -0.000 0.000 0.210 194 L C 2.629 179.534 176.870 0.058 0.000 1.076 194 L CA 1.457 56.362 54.840 0.109 0.000 0.749 194 L CB -0.476 41.613 42.059 0.049 0.000 0.893 194 L HN 0.290 nan 8.230 nan 0.000 0.432 195 K N -0.315 120.114 120.400 0.049 0.000 2.026 195 K HA -0.112 4.208 4.320 -0.000 0.000 0.208 195 K C 2.111 178.728 176.600 0.028 0.000 1.048 195 K CA 1.841 58.147 56.287 0.033 0.000 0.929 195 K CB -0.833 31.686 32.500 0.031 0.000 0.713 195 K HN 0.315 nan 8.250 nan 0.000 0.439 196 T N 2.750 117.321 114.554 0.029 0.000 2.652 196 T HA -0.121 4.229 4.350 -0.000 0.000 0.267 196 T C 2.126 176.832 174.700 0.010 0.000 1.039 196 T CA 1.193 63.302 62.100 0.015 0.000 1.153 196 T CB -0.337 68.535 68.868 0.007 0.000 0.863 196 T HN 0.096 nan 8.240 nan 0.000 0.428 197 L N 0.757 121.991 121.223 0.018 0.000 2.042 197 L HA -0.128 4.212 4.340 -0.000 0.000 0.210 197 L C 2.909 179.788 176.870 0.015 0.000 1.076 197 L CA 1.089 55.938 54.840 0.015 0.000 0.749 197 L CB -0.591 41.488 42.059 0.033 0.000 0.893 197 L HN 0.278 nan 8.230 nan 0.000 0.432 198 S N -0.392 115.321 115.700 0.020 0.000 2.400 198 S HA -0.193 4.277 4.470 -0.000 0.000 0.232 198 S C 1.876 176.482 174.600 0.010 0.000 1.025 198 S CA 1.449 59.658 58.200 0.016 0.000 0.993 198 S CB -0.015 63.196 63.200 0.017 0.000 0.808 198 S HN 0.371 nan 8.310 nan 0.000 0.478 199 K N 0.445 120.850 120.400 0.009 0.000 2.356 199 K HA 0.065 4.385 4.320 -0.000 0.000 0.195 199 K C 1.121 177.722 176.600 0.001 0.000 1.037 199 K CA 0.727 57.017 56.287 0.005 0.000 1.014 199 K CB 0.290 32.793 32.500 0.006 0.000 0.815 199 K HN 0.532 nan 8.250 nan 0.000 0.507 203 D N 0.685 121.086 120.400 0.001 0.000 2.340 203 D HA 0.201 4.841 4.640 -0.000 0.000 0.217 203 D C 1.151 177.451 176.300 0.000 0.000 1.081 203 D CA 0.360 54.361 54.000 0.003 0.000 0.842 203 D CB 0.673 41.477 40.800 0.007 0.000 0.934 203 D HN 0.267 nan 8.370 nan 0.000 0.511 204 S N 0.198 115.897 115.700 -0.001 0.000 2.661 204 S HA 0.238 4.708 4.470 -0.000 0.000 0.162 204 S C 0.282 174.881 174.600 -0.002 0.000 0.788 204 S CA -0.167 58.031 58.200 -0.003 0.000 1.003 204 S CB 0.791 63.987 63.200 -0.007 0.000 0.713 204 S HN 0.075 nan 8.310 nan 0.000 0.519 205 L N 2.943 124.173 121.223 0.012 0.000 2.492 205 L HA 0.418 4.758 4.340 -0.000 0.000 0.258 205 L C -0.340 176.545 176.870 0.026 0.000 1.028 205 L CA -0.071 54.777 54.840 0.014 0.000 0.900 205 L CB 0.792 42.861 42.059 0.018 0.000 1.191 205 L HN 0.485 nan 8.230 nan 0.000 0.459 206 T N -0.650 113.915 114.554 0.018 0.000 2.881 206 T HA 0.250 4.600 4.350 -0.000 0.000 0.278 206 T C 1.154 175.881 174.700 0.044 0.000 0.982 206 T CA 0.186 62.315 62.100 0.048 0.000 0.989 206 T CB 0.654 69.525 68.868 0.004 0.000 1.058 206 T HN 0.471 nan 8.240 nan 0.000 0.529 207 Y N 0.649 120.945 120.300 -0.006 0.000 2.314 207 Y HA -0.003 4.547 4.550 -0.000 0.000 0.293 207 Y C 1.948 177.853 175.900 0.008 0.000 1.129 207 Y CA 1.244 59.343 58.100 -0.003 0.000 1.201 207 Y CB -1.065 37.392 38.460 -0.005 0.000 0.999 207 Y HN 0.669 nan 8.280 nan 0.000 0.541 208 D N 1.094 120.889 120.400 -1.008 0.000 2.309 208 D HA -0.201 4.439 4.640 -0.000 0.000 0.212 208 D C 1.068 177.203 176.300 -0.275 0.000 0.968 208 D CA 0.924 54.502 54.000 -0.703 0.000 0.882 208 D CB -0.434 39.956 40.800 -0.684 0.000 0.918 208 D HN 0.492 nan 8.370 nan 0.000 0.503 209 R N -0.224 120.167 120.500 -0.183 0.000 2.515 209 R HA 0.427 4.767 4.340 -0.000 0.000 0.294 209 R C -0.148 176.131 176.300 -0.035 0.000 1.021 209 R CA -0.135 55.913 56.100 -0.087 0.000 1.081 209 R CB 0.536 30.797 30.300 -0.065 0.000 1.263 209 R HN 0.150 nan 8.270 nan 0.000 0.557 210 L N -0.232 120.982 121.223 -0.015 0.000 2.376 210 L HA 0.480 4.820 4.340 -0.000 0.000 0.258 210 L C -0.656 176.253 176.870 0.065 0.000 1.013 210 L CA -0.907 53.960 54.840 0.044 0.000 0.822 210 L CB 2.792 44.905 42.059 0.089 0.000 1.388 210 L HN 0.008 nan 8.230 nan 0.000 0.413 211 E N 1.040 121.287 120.200 0.079 0.000 2.292 211 E HA 0.531 4.881 4.350 -0.000 0.000 0.272 211 E C -1.839 174.816 176.600 0.090 0.000 0.881 211 E CA -0.531 55.904 56.400 0.059 0.000 0.754 211 E CB 3.220 32.903 29.700 -0.029 0.000 1.201 211 E HN 0.207 nan 8.360 nan 0.000 0.425 212 F N 1.291 121.140 119.950 -0.169 0.000 2.565 212 F HA 0.712 5.239 4.527 -0.000 0.000 0.313 212 F C -1.030 174.483 175.800 -0.478 0.000 1.091 212 F CA -0.385 57.370 58.000 -0.407 0.000 0.915 212 F CB 2.051 40.659 39.000 -0.655 0.000 1.208 212 F HN 0.552 nan 8.300 nan 0.000 0.453 213 A N 1.739 124.174 122.820 -0.641 0.000 2.547 213 A HA 0.745 5.065 4.320 -0.000 0.000 0.297 213 A C -1.209 176.183 177.584 -0.320 0.000 1.056 213 A CA -0.447 51.393 52.037 -0.328 0.000 0.688 213 A CB 1.488 20.380 19.000 -0.181 0.000 1.282 213 A HN 0.797 nan 8.150 nan 0.000 0.400 214 T N -0.858 113.664 114.554 -0.053 0.000 2.893 214 T HA 0.728 5.078 4.350 -0.000 0.000 0.293 214 T C -0.804 173.900 174.700 0.007 0.000 1.027 214 T CA -0.352 61.747 62.100 -0.003 0.000 0.988 214 T CB 1.085 70.053 68.868 0.166 0.000 1.043 214 T HN 0.500 nan 8.240 nan 0.000 0.461 215 I N 2.724 123.300 120.570 0.011 0.000 2.405 215 I HA 0.451 4.621 4.170 -0.000 0.000 0.280 215 I C 0.678 176.862 176.117 0.111 0.000 1.027 215 I CA -0.594 60.748 61.300 0.070 0.000 1.161 215 I CB 0.902 38.990 38.000 0.147 0.000 1.300 215 I HN 0.533 nan 8.210 nan 0.000 0.463 216 R N 2.962 123.538 120.500 0.127 0.000 3.310 216 R HA 0.760 5.100 4.340 -0.000 0.000 0.214 216 R C 0.700 177.116 176.300 0.193 0.000 1.680 216 R CA -0.270 55.918 56.100 0.146 0.000 0.927 216 R CB 0.743 31.117 30.300 0.123 0.000 2.186 216 R HN 0.540 nan 8.270 nan 0.000 0.538 217 A N -0.161 122.676 122.820 0.027 0.000 1.975 217 A HA 0.093 4.413 4.320 -0.000 0.000 0.197 217 A C 1.048 178.635 177.584 0.005 0.000 1.537 217 A CA 0.193 52.242 52.037 0.019 0.000 0.972 217 A CB -0.187 18.826 19.000 0.022 0.000 1.019 217 A HN 0.695 nan 8.150 nan 0.000 0.488 218 N N 0.465 119.162 118.700 -0.004 0.000 2.441 218 N HA 0.068 4.808 4.740 -0.000 0.000 0.225 218 N C 0.610 176.106 175.510 -0.023 0.000 1.208 218 N CA 0.652 53.694 53.050 -0.014 0.000 0.847 218 N CB -0.091 38.384 38.487 -0.020 0.000 1.121 218 N HN 0.574 nan 8.380 nan 0.000 0.479 219 E N -0.182 120.006 120.200 -0.020 0.000 3.213 219 E HA -0.362 3.988 4.350 -0.000 0.000 0.374 219 E C -1.050 175.526 176.600 -0.039 0.000 1.500 219 E CA 1.657 58.043 56.400 -0.024 0.000 1.497 219 E CB -0.636 29.068 29.700 0.007 0.000 1.692 219 E HN 0.364 nan 8.360 nan 0.000 0.494 220 Y N 0.514 120.822 120.300 0.014 0.000 2.380 220 Y HA 0.263 4.813 4.550 -0.000 0.000 0.320 220 Y C -1.490 174.454 175.900 0.074 0.000 1.272 220 Y CA -0.726 57.399 58.100 0.041 0.000 1.165 220 Y CB 0.918 39.399 38.460 0.035 0.000 1.319 220 Y HN 0.364 nan 8.280 nan 0.000 0.443 221 Q N 5.651 125.205 119.800 -0.410 0.000 2.256 221 Q HA 0.407 4.747 4.340 -0.000 0.000 0.257 221 Q C -1.329 174.216 176.000 -0.758 0.000 0.936 221 Q CA -0.976 54.600 55.803 -0.377 0.000 0.903 221 Q CB 2.339 30.986 28.738 -0.152 0.000 1.263 221 Q HN 0.458 nan 8.270 nan 0.000 0.440 222 K N 3.717 123.870 120.400 -0.412 0.000 2.579 222 K HA 0.391 4.711 4.320 -0.000 0.000 0.250 222 K C -1.246 175.430 176.600 0.127 0.000 0.952 222 K CA -0.391 55.752 56.287 -0.240 0.000 0.857 222 K CB 0.867 33.310 32.500 -0.095 0.000 1.123 222 K HN 0.606 nan 8.250 nan 0.000 0.433 223 I N 6.044 126.679 120.570 0.108 0.000 2.287 223 I HA 0.197 4.367 4.170 -0.000 0.000 0.290 223 I C -0.018 176.292 176.117 0.322 0.000 1.069 223 I CA -0.678 60.727 61.300 0.174 0.000 1.237 223 I CB 0.270 38.305 38.000 0.058 0.000 1.418 223 I HN 0.490 nan 8.210 nan 0.000 0.481 224 F N 5.715 125.706 119.950 0.069 0.000 2.629 224 F HA 0.009 4.536 4.527 -0.000 0.000 0.377 224 F C 1.103 176.943 175.800 0.067 0.000 1.101 224 F CA -0.202 57.850 58.000 0.087 0.000 1.301 224 F CB 0.406 39.493 39.000 0.144 0.000 1.062 224 F HN 0.407 nan 8.300 nan 0.000 0.583 225 K N 4.605 125.120 120.400 0.191 0.000 2.098 225 K HA 0.191 4.511 4.320 -0.000 0.000 0.257 225 K C -1.810 174.876 176.600 0.142 0.000 0.999 225 K CA -1.571 54.792 56.287 0.126 0.000 0.924 225 K CB 0.680 33.217 32.500 0.063 0.000 1.028 225 K HN 0.190 nan 8.250 nan 0.000 0.466 226 P HA -0.317 nan 4.420 nan 0.000 0.218 226 P C 1.326 178.696 177.300 0.116 0.000 1.165 226 P CA 1.551 64.787 63.100 0.226 0.000 0.922 226 P CB 0.209 32.052 31.700 0.238 0.000 0.794 227 Q N 0.125 119.932 119.800 0.011 0.000 2.112 227 Q HA -0.231 4.109 4.340 -0.000 0.000 0.206 227 Q C 1.969 177.920 176.000 -0.082 0.000 0.987 227 Q CA 1.972 57.718 55.803 -0.095 0.000 0.858 227 Q CB -0.903 27.793 28.738 -0.070 0.000 0.905 227 Q HN 0.367 nan 8.270 nan 0.000 0.420 228 E N -0.523 119.660 120.200 -0.029 0.000 2.110 228 E HA -0.153 4.197 4.350 -0.000 0.000 0.193 228 E C 1.995 178.620 176.600 0.041 0.000 0.988 228 E CA 1.274 57.643 56.400 -0.051 0.000 0.804 228 E CB -0.175 29.443 29.700 -0.137 0.000 0.745 228 E HN 0.469 nan 8.360 nan 0.000 0.458 229 I N 1.101 121.745 120.570 0.123 0.000 2.353 229 I HA -0.205 3.965 4.170 -0.000 0.000 0.248 229 I C 2.578 178.703 176.117 0.013 0.000 1.119 229 I CA 0.846 62.209 61.300 0.105 0.000 1.417 229 I CB -0.167 37.938 38.000 0.175 0.000 1.078 229 I HN -0.002 nan 8.210 nan 0.000 0.421 230 K N 1.021 121.385 120.400 -0.060 0.000 2.097 230 K HA -0.199 4.121 4.320 -0.000 0.000 0.206 230 K C 1.498 178.015 176.600 -0.139 0.000 1.049 230 K CA 1.647 57.808 56.287 -0.209 0.000 0.933 230 K CB 0.060 32.187 32.500 -0.623 0.000 0.717 230 K HN 0.224 nan 8.250 nan 0.000 0.442 231 D N 0.993 121.324 120.400 -0.115 0.000 2.077 231 D HA -0.180 4.460 4.640 -0.000 0.000 0.197 231 D C 1.805 178.064 176.300 -0.069 0.000 0.983 231 D CA 0.985 54.932 54.000 -0.089 0.000 0.841 231 D CB -0.461 40.289 40.800 -0.084 0.000 0.992 231 D HN 0.179 nan 8.370 nan 0.000 0.450 232 I N 0.535 121.068 120.570 -0.061 0.000 2.597 232 I HA -0.240 3.930 4.170 -0.000 0.000 0.262 232 I C 1.829 177.889 176.117 -0.094 0.000 1.194 232 I CA 0.796 62.055 61.300 -0.068 0.000 1.437 232 I CB 0.009 37.967 38.000 -0.071 0.000 1.096 232 I HN -0.058 nan 8.210 nan 0.000 0.451 233 L N -1.002 120.170 121.223 -0.084 0.000 2.162 233 L HA -0.024 4.316 4.340 -0.000 0.000 0.205 233 L C 2.352 179.199 176.870 -0.039 0.000 1.086 233 L CA 1.346 56.149 54.840 -0.062 0.000 0.778 233 L CB -0.464 41.580 42.059 -0.025 0.000 0.928 233 L HN 0.096 nan 8.230 nan 0.000 0.446 234 V N -0.329 119.560 119.914 -0.042 0.000 2.323 234 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 234 V C 2.596 178.673 176.094 -0.027 0.000 1.041 234 V CA 1.326 63.606 62.300 -0.032 0.000 1.025 234 V CB -0.694 31.104 31.823 -0.041 0.000 0.656 234 V HN 0.355 nan 8.190 nan 0.000 0.451 235 K N 1.162 121.543 120.400 -0.032 0.000 2.020 235 K HA -0.200 4.120 4.320 -0.000 0.000 0.212 235 K C 2.138 178.728 176.600 -0.017 0.000 1.050 235 K CA 2.220 58.493 56.287 -0.024 0.000 0.929 235 K CB -1.780 30.706 32.500 -0.024 0.000 0.714 235 K HN 0.693 nan 8.250 nan 0.000 0.443 236 T N -1.781 112.761 114.554 -0.020 0.000 3.155 236 T HA 0.114 4.464 4.350 -0.000 0.000 0.264 236 T C 1.164 175.860 174.700 -0.007 0.000 1.160 236 T CA 0.813 62.906 62.100 -0.012 0.000 1.075 236 T CB -0.516 68.342 68.868 -0.016 0.000 0.921 236 T HN 0.460 nan 8.240 nan 0.000 0.533 237 G N 0.913 109.707 108.800 -0.010 0.000 2.204 237 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.244 237 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.244 237 G C 0.307 175.205 174.900 -0.003 0.000 1.062 237 G CA 0.020 45.116 45.100 -0.006 0.000 0.798 237 G HN 0.482 nan 8.290 nan 0.000 0.496 238 I N 0.156 120.723 120.570 -0.005 0.000 4.288 238 I HA 0.200 4.370 4.170 -0.000 0.000 0.331 238 I C 1.551 177.670 176.117 0.004 0.000 1.322 238 I CA 0.745 62.045 61.300 0.001 0.000 1.149 238 I CB -1.021 36.980 38.000 0.002 0.000 1.112 238 I HN 0.340 nan 8.210 nan 0.000 0.403 239 T N 0.000 114.553 114.554 -0.002 0.000 3.816 239 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 239 T CA 0.000 62.099 62.100 -0.002 0.000 1.349 239 T CB 0.000 68.868 68.868 -0.000 0.000 0.612 239 T HN 0.000 nan 8.240 nan 0.000 0.658