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 2aut_1_A DATA FIRST_RESID 7 DATA SEQUENCE TLNPGTNVAK LAEQAPVHWV SVAQIENSLT GRPPMAVGFD IDDTVLFSSP DATA SEQUENCE GFWRGKKTYS PDSDDYLKNP AFWEKMNNGW DEFSIPKEAA RQLIDMHVRR DATA SEQUENCE GDSIYFVTGR SQTKTETVSK TLADNFHIPA ANMNPVIFAG DKPEQNTNVQ DATA SEQUENCE WLQEKNMRIF YGDSDNDITA ARDCGIRGIR ILRAANSTYK PLPQAGAFGE DATA SEQUENCE EVIVNSEY 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 7 T HA 0.000 nan 4.350 nan 0.000 0.228 7 T C 0.000 174.702 174.700 0.003 0.000 1.109 7 T CA 0.000 62.102 62.100 0.004 0.000 1.349 7 T CB 0.000 68.871 68.868 0.004 0.000 0.612 8 L N 2.263 123.488 121.223 0.003 0.000 2.027 8 L HA 0.426 4.766 4.340 -0.000 0.000 0.206 8 L C 0.128 177.000 176.870 0.002 0.000 1.074 8 L CA 1.646 56.487 54.840 0.002 0.000 0.745 8 L CB -0.429 41.631 42.059 0.002 0.000 0.898 8 L HN 0.338 nan 8.230 nan 0.000 0.433 9 N N 0.338 119.039 118.700 0.002 0.000 2.904 9 N HA 0.252 4.992 4.740 -0.000 0.000 0.257 9 N C -1.650 173.861 175.510 0.002 0.000 1.363 9 N CA -0.585 52.466 53.050 0.002 0.000 0.856 9 N CB 0.867 39.355 38.487 0.001 0.000 1.166 9 N HN 0.299 nan 8.380 nan 0.000 0.499 10 P HA -0.002 nan 4.420 nan 0.000 0.220 10 P C 0.829 178.131 177.300 0.003 0.000 1.148 10 P CA 0.774 63.876 63.100 0.003 0.000 0.803 10 P CB 0.566 32.268 31.700 0.004 0.000 0.782 11 G N -0.831 107.971 108.800 0.003 0.000 2.752 11 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.234 11 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.234 11 G C -0.449 174.453 174.900 0.003 0.000 1.367 11 G CA 0.009 45.111 45.100 0.002 0.000 0.879 11 G HN 0.661 nan 8.290 nan 0.000 0.563 12 T N -1.123 113.433 114.554 0.003 0.000 2.693 12 T HA 0.623 4.973 4.350 -0.000 0.000 0.304 12 T C -0.983 173.719 174.700 0.004 0.000 1.471 12 T CA 0.588 62.690 62.100 0.004 0.000 0.993 12 T CB 1.354 70.225 68.868 0.004 0.000 1.554 12 T HN 2.112 nan 8.240 nan 0.000 0.496 13 N N -0.562 118.141 118.700 0.005 0.000 2.610 13 N HA 0.455 5.195 4.740 -0.000 0.000 0.264 13 N C 0.402 175.915 175.510 0.005 0.000 1.348 13 N CA -0.584 52.469 53.050 0.005 0.000 0.819 13 N CB 1.098 39.588 38.487 0.005 0.000 1.521 13 N HN 0.307 nan 8.380 nan 0.000 0.497 14 V N 0.162 120.079 119.914 0.005 0.000 2.594 14 V HA -0.095 4.025 4.120 -0.000 0.000 0.253 14 V C 2.065 178.163 176.094 0.007 0.000 1.069 14 V CA 2.404 64.707 62.300 0.005 0.000 1.082 14 V CB -1.124 30.701 31.823 0.004 0.000 0.680 14 V HN 0.856 nan 8.190 nan 0.000 0.469 15 A N -0.139 122.685 122.820 0.008 0.000 1.930 15 A HA -0.216 4.104 4.320 -0.000 0.000 0.217 15 A C 2.177 179.768 177.584 0.012 0.000 1.175 15 A CA 2.084 54.126 52.037 0.009 0.000 0.627 15 A CB -0.489 18.516 19.000 0.008 0.000 0.815 15 A HN 0.543 nan 8.150 nan 0.000 0.443 16 K N 0.112 120.519 120.400 0.011 0.000 2.116 16 K HA 0.115 4.435 4.320 -0.000 0.000 0.203 16 K C 1.649 178.258 176.600 0.014 0.000 1.052 16 K CA 1.057 57.352 56.287 0.013 0.000 0.952 16 K CB -0.509 31.998 32.500 0.011 0.000 0.729 16 K HN 0.442 nan 8.250 nan 0.000 0.446 17 L N -0.171 121.059 121.223 0.011 0.000 2.141 17 L HA -0.042 4.298 4.340 -0.000 0.000 0.209 17 L C 2.052 178.929 176.870 0.012 0.000 1.094 17 L CA 1.276 56.122 54.840 0.010 0.000 0.763 17 L CB -0.366 41.697 42.059 0.006 0.000 0.908 17 L HN 0.250 nan 8.230 nan 0.000 0.437 18 A N -1.136 121.692 122.820 0.014 0.000 2.308 18 A HA 0.020 4.340 4.320 -0.000 0.000 0.217 18 A C 0.886 178.484 177.584 0.024 0.000 1.216 18 A CA -0.300 51.746 52.037 0.016 0.000 0.864 18 A CB -0.206 18.802 19.000 0.013 0.000 0.902 18 A HN 0.309 nan 8.150 nan 0.000 0.499 19 E N 1.326 121.542 120.200 0.026 0.000 2.480 19 E HA 0.077 4.427 4.350 -0.000 0.000 0.258 19 E C -0.604 176.025 176.600 0.048 0.000 0.984 19 E CA 0.215 56.634 56.400 0.032 0.000 0.930 19 E CB 0.296 30.013 29.700 0.028 0.000 0.936 19 E HN 0.322 nan 8.360 nan 0.000 0.466 20 Q N 1.703 121.538 119.800 0.058 0.000 2.342 20 Q HA 0.482 4.822 4.340 -0.000 0.000 0.267 20 Q C -0.841 175.211 176.000 0.088 0.000 1.038 20 Q CA -0.772 55.086 55.803 0.091 0.000 0.832 20 Q CB 2.078 30.879 28.738 0.106 0.000 1.323 20 Q HN 0.621 nan 8.270 nan 0.000 0.448 21 A N 3.302 126.191 122.820 0.116 0.000 2.354 21 A HA 0.490 4.810 4.320 -0.000 0.000 0.269 21 A C -1.861 175.758 177.584 0.060 0.000 1.109 21 A CA -1.122 50.959 52.037 0.074 0.000 0.800 21 A CB -0.166 18.875 19.000 0.069 0.000 1.045 21 A HN 0.455 nan 8.150 nan 0.000 0.489 22 P HA 0.267 nan 4.420 nan 0.000 0.244 22 P C -0.956 176.310 177.300 -0.057 0.000 1.769 22 P CA 0.218 63.314 63.100 -0.006 0.000 1.102 22 P CB -0.014 31.678 31.700 -0.013 0.000 1.937 23 V N 2.710 122.564 119.914 -0.100 0.000 2.680 23 V HA 0.220 4.340 4.120 -0.000 0.000 0.309 23 V C 0.293 176.247 176.094 -0.234 0.000 1.052 23 V CA -0.868 61.264 62.300 -0.282 0.000 0.908 23 V CB 1.957 33.388 31.823 -0.653 0.000 1.001 23 V HN 0.478 nan 8.190 nan 0.000 0.431 24 H N 3.631 122.523 119.070 -0.296 0.000 2.872 24 H HA 0.232 4.788 4.556 -0.000 0.000 0.273 24 H C -1.013 174.230 175.328 -0.142 0.000 1.205 24 H CA -0.640 55.322 56.048 -0.144 0.000 1.342 24 H CB 0.237 29.954 29.762 -0.074 0.000 1.469 24 H HN 0.649 nan 8.280 nan 0.000 0.487 25 W N 5.396 126.835 121.300 0.232 0.000 2.316 25 W HA 0.353 5.013 4.660 -0.000 0.000 0.321 25 W C -0.390 176.185 176.519 0.092 0.000 1.203 25 W CA -0.504 56.905 57.345 0.106 0.000 1.214 25 W CB 1.169 30.676 29.460 0.080 0.000 1.169 25 W HN 0.299 nan 8.180 nan 0.000 0.561 26 V N -0.251 119.837 119.914 0.290 0.000 3.159 26 V HA 0.813 4.933 4.120 -0.000 0.000 0.308 26 V C -0.308 175.865 176.094 0.133 0.000 1.190 26 V CA -1.187 61.205 62.300 0.153 0.000 1.037 26 V CB 1.304 33.142 31.823 0.025 0.000 1.060 26 V HN 0.552 nan 8.190 nan 0.000 0.437 27 S N 0.444 116.195 115.700 0.084 0.000 2.704 27 S HA 0.652 5.122 4.470 -0.000 0.000 0.305 27 S C 0.759 175.380 174.600 0.035 0.000 1.107 27 S CA -0.112 58.117 58.200 0.050 0.000 0.993 27 S CB 1.515 64.733 63.200 0.030 0.000 1.110 27 S HN 1.036 nan 8.310 nan 0.000 0.534 28 V N 1.366 121.287 119.914 0.012 0.000 2.332 28 V HA -0.170 3.950 4.120 -0.000 0.000 0.248 28 V C 2.982 179.073 176.094 -0.006 0.000 1.055 28 V CA 2.465 64.763 62.300 -0.004 0.000 1.038 28 V CB -1.720 30.085 31.823 -0.029 0.000 0.651 28 V HN 1.011 nan 8.190 nan 0.000 0.450 29 A N -0.790 122.029 122.820 -0.002 0.000 1.908 29 A HA -0.311 4.009 4.320 -0.000 0.000 0.218 29 A C 2.179 179.768 177.584 0.010 0.000 1.181 29 A CA 2.088 54.125 52.037 -0.001 0.000 0.627 29 A CB -0.486 18.516 19.000 0.003 0.000 0.818 29 A HN 0.635 nan 8.150 nan 0.000 0.445 30 Q N -0.709 119.105 119.800 0.024 0.000 2.167 30 Q HA -0.028 4.312 4.340 -0.000 0.000 0.202 30 Q C 1.967 177.986 176.000 0.030 0.000 0.970 30 Q CA 1.283 57.107 55.803 0.034 0.000 0.855 30 Q CB -0.254 28.517 28.738 0.054 0.000 0.911 30 Q HN 0.753 nan 8.270 nan 0.000 0.438 31 I N 0.626 121.213 120.570 0.029 0.000 2.252 31 I HA -0.265 3.905 4.170 -0.000 0.000 0.245 31 I C 2.487 178.612 176.117 0.014 0.000 1.102 31 I CA 1.156 62.477 61.300 0.035 0.000 1.385 31 I CB -0.244 37.798 38.000 0.071 0.000 1.064 31 I HN 0.293 nan 8.210 nan 0.000 0.414 32 E N 1.293 121.485 120.200 -0.014 0.000 2.085 32 E HA -0.296 4.054 4.350 -0.000 0.000 0.194 32 E C 2.041 178.638 176.600 -0.005 0.000 0.994 32 E CA 1.396 57.776 56.400 -0.032 0.000 0.801 32 E CB -0.177 29.497 29.700 -0.044 0.000 0.743 32 E HN 0.434 nan 8.360 nan 0.000 0.453 33 N N 0.323 119.027 118.700 0.005 0.000 2.223 33 N HA -0.150 4.590 4.740 -0.000 0.000 0.185 33 N C 1.914 177.435 175.510 0.018 0.000 1.016 33 N CA 1.587 54.645 53.050 0.012 0.000 0.863 33 N CB -0.061 38.437 38.487 0.017 0.000 0.983 33 N HN 0.194 nan 8.380 nan 0.000 0.429 34 S N 0.087 115.801 115.700 0.023 0.000 2.481 34 S HA 0.026 4.496 4.470 -0.000 0.000 0.231 34 S C 1.787 176.402 174.600 0.025 0.000 0.996 34 S CA 0.276 58.491 58.200 0.026 0.000 0.942 34 S CB -0.235 62.982 63.200 0.028 0.000 0.768 34 S HN 0.333 nan 8.310 nan 0.000 0.520 35 L N 1.593 122.831 121.223 0.025 0.000 2.628 35 L HA 0.212 4.552 4.340 -0.000 0.000 0.229 35 L C 0.180 177.065 176.870 0.026 0.000 1.137 35 L CA -0.231 54.628 54.840 0.032 0.000 0.909 35 L CB -0.519 41.568 42.059 0.046 0.000 1.137 35 L HN 0.152 nan 8.230 nan 0.000 0.470 36 T N 1.134 115.700 114.554 0.020 0.000 2.831 36 T HA 0.224 4.574 4.350 -0.000 0.000 0.291 36 T C 1.258 175.969 174.700 0.018 0.000 0.981 36 T CA 1.111 63.221 62.100 0.017 0.000 1.174 36 T CB 0.715 69.591 68.868 0.014 0.000 0.929 36 T HN 0.627 nan 8.240 nan 0.000 0.532 37 G N 3.573 112.384 108.800 0.018 0.000 2.176 37 G HA2 -0.236 3.724 3.960 -0.000 0.000 0.253 37 G HA3 -0.236 3.724 3.960 -0.000 0.000 0.253 37 G C 0.208 175.121 174.900 0.020 0.000 0.979 37 G CA -0.394 44.717 45.100 0.018 0.000 0.641 37 G HN 0.699 nan 8.290 nan 0.000 0.530 38 R N 0.979 121.494 120.500 0.025 0.000 2.357 38 R HA 0.461 4.801 4.340 -0.000 0.000 0.296 38 R C -2.179 174.141 176.300 0.032 0.000 1.052 38 R CA -1.469 54.648 56.100 0.028 0.000 0.988 38 R CB 0.606 30.925 30.300 0.032 0.000 1.025 38 R HN 0.138 nan 8.270 nan 0.000 0.469 39 P HA 0.122 nan 4.420 nan 0.000 0.272 39 P C -2.427 174.898 177.300 0.041 0.000 1.240 39 P CA -1.175 61.944 63.100 0.031 0.000 0.791 39 P CB -0.100 31.616 31.700 0.026 0.000 0.978 40 P HA 0.070 nan 4.420 nan 0.000 0.266 40 P C -0.331 177.001 177.300 0.052 0.000 1.193 40 P CA 0.683 63.816 63.100 0.054 0.000 0.770 40 P CB 0.161 31.889 31.700 0.047 0.000 0.836 41 M N 0.360 119.996 119.600 0.060 0.000 2.948 41 M HA 0.828 5.307 4.480 -0.000 0.000 0.278 41 M C -1.562 174.773 176.300 0.059 0.000 1.293 41 M CA -1.345 53.986 55.300 0.052 0.000 0.777 41 M CB 1.827 34.450 32.600 0.039 0.000 1.713 41 M HN 0.169 nan 8.290 nan 0.000 0.444 42 A N 1.514 124.374 122.820 0.067 0.000 2.290 42 A HA 0.752 5.071 4.320 -0.000 0.000 0.310 42 A C -0.429 177.180 177.584 0.041 0.000 1.202 42 A CA -0.579 51.531 52.037 0.122 0.000 0.837 42 A CB 0.648 19.756 19.000 0.179 0.000 1.139 42 A HN 1.250 nan 8.150 nan 0.000 0.509 43 V N 0.004 119.930 119.914 0.020 0.000 2.876 43 V HA 0.999 5.119 4.120 -0.000 0.000 0.312 43 V C 0.052 176.133 176.094 -0.021 0.000 1.085 43 V CA -0.076 62.153 62.300 -0.119 0.000 0.945 43 V CB 1.542 33.120 31.823 -0.408 0.000 1.017 43 V HN 1.406 nan 8.190 nan 0.000 0.428 44 G N 1.750 110.520 108.800 -0.050 0.000 2.519 44 G HA2 0.784 4.744 3.960 -0.000 0.000 0.307 44 G HA3 0.784 4.744 3.960 -0.000 0.000 0.307 44 G C -1.845 172.928 174.900 -0.210 0.000 1.266 44 G CA -0.673 44.505 45.100 0.130 0.000 0.970 44 G HN 0.601 nan 8.290 nan 0.000 0.481 45 F N 0.101 119.987 119.950 -0.107 0.000 2.540 45 F HA 0.364 4.891 4.527 -0.000 0.000 0.317 45 F C 0.221 175.978 175.800 -0.072 0.000 1.104 45 F CA -0.801 57.071 58.000 -0.214 0.000 0.913 45 F CB 2.481 41.427 39.000 -0.089 0.000 1.170 45 F HN 0.547 nan 8.300 nan 0.000 0.450 46 D N 1.655 122.005 120.400 -0.082 0.000 2.360 46 D HA 0.265 4.905 4.640 -0.000 0.000 0.242 46 D C 0.664 177.108 176.300 0.240 0.000 1.184 46 D CA 0.222 54.316 54.000 0.157 0.000 0.930 46 D CB 0.866 41.720 40.800 0.091 0.000 1.161 46 D HN 0.470 nan 8.370 nan 0.000 0.447 47 I N -0.258 120.441 120.570 0.215 0.000 2.962 47 I HA 0.030 4.200 4.170 -0.000 0.000 0.246 47 I C 0.267 176.490 176.117 0.177 0.000 1.091 47 I CA -0.137 61.275 61.300 0.186 0.000 1.469 47 I CB -0.121 37.954 38.000 0.124 0.000 1.324 47 I HN 0.329 nan 8.210 nan 0.000 0.461 48 D N 2.821 123.327 120.400 0.177 0.000 2.434 48 D HA -0.033 4.607 4.640 -0.000 0.000 0.252 48 D C -0.066 176.325 176.300 0.150 0.000 1.185 48 D CA 0.823 54.915 54.000 0.154 0.000 0.886 48 D CB 0.750 41.608 40.800 0.098 0.000 1.148 48 D HN 0.246 nan 8.370 nan 0.000 0.483 49 D N 1.123 121.621 120.400 0.163 0.000 3.046 49 D HA -0.161 4.479 4.640 -0.000 0.000 0.210 49 D C 1.026 177.435 176.300 0.182 0.000 1.124 49 D CA 1.386 55.503 54.000 0.194 0.000 0.986 49 D CB -0.797 40.110 40.800 0.178 0.000 1.118 49 D HN 0.402 nan 8.370 nan 0.000 0.416 50 T N -1.232 113.425 114.554 0.171 0.000 3.053 50 T HA 0.101 4.451 4.350 -0.000 0.000 0.236 50 T C 1.953 176.744 174.700 0.152 0.000 0.996 50 T CA 1.385 63.578 62.100 0.155 0.000 1.185 50 T CB 0.447 69.405 68.868 0.151 0.000 0.892 50 T HN 0.164 nan 8.240 nan 0.000 0.432 51 V N -1.628 118.380 119.914 0.157 0.000 3.570 51 V HA 0.538 4.657 4.120 -0.000 0.000 0.257 51 V C 0.250 176.505 176.094 0.268 0.000 1.272 51 V CA -0.039 62.332 62.300 0.119 0.000 1.079 51 V CB -0.075 31.710 31.823 -0.063 0.000 0.829 51 V HN 0.204 nan 8.190 nan 0.000 0.454 52 L N 0.642 122.010 121.223 0.241 0.000 2.386 52 L HA 0.533 4.872 4.340 -0.000 0.000 0.271 52 L C -1.142 175.905 176.870 0.294 0.000 0.993 52 L CA -0.714 54.284 54.840 0.263 0.000 0.819 52 L CB 2.626 44.812 42.059 0.212 0.000 1.294 52 L HN 0.221 nan 8.230 nan 0.000 0.414 53 F N 2.436 122.484 119.950 0.163 0.000 2.515 53 F HA 0.137 4.664 4.527 -0.000 0.000 0.353 53 F C 1.150 177.071 175.800 0.201 0.000 1.213 53 F CA -0.447 57.651 58.000 0.162 0.000 1.194 53 F CB 0.589 39.671 39.000 0.136 0.000 1.488 53 F HN 0.482 nan 8.300 nan 0.000 0.619 54 S N 0.458 116.152 115.700 -0.011 0.000 2.605 54 S HA -0.011 4.459 4.470 -0.000 0.000 0.217 54 S C 1.824 176.511 174.600 0.146 0.000 0.958 54 S CA 0.270 58.566 58.200 0.160 0.000 0.919 54 S CB -0.116 63.319 63.200 0.392 0.000 0.780 54 S HN 0.505 nan 8.310 nan 0.000 0.507 55 S N 3.631 119.109 115.700 -0.369 0.000 2.400 55 S HA -0.020 4.450 4.470 -0.000 0.000 0.232 55 S C -0.448 174.197 174.600 0.076 0.000 1.025 55 S CA 1.422 59.506 58.200 -0.193 0.000 0.993 55 S CB -1.060 61.800 63.200 -0.567 0.000 0.808 55 S HN 0.602 nan 8.310 nan 0.000 0.478 56 P HA -0.107 nan 4.420 nan 0.000 0.216 56 P C 1.692 179.042 177.300 0.083 0.000 1.153 56 P CA 1.595 64.763 63.100 0.114 0.000 0.858 56 P CB -0.517 31.262 31.700 0.132 0.000 0.789 57 G N -1.034 107.846 108.800 0.133 0.000 2.402 57 G HA2 -0.212 3.747 3.960 -0.000 0.000 0.216 57 G HA3 -0.212 3.747 3.960 -0.000 0.000 0.216 57 G C 1.345 176.387 174.900 0.237 0.000 1.162 57 G CA 0.243 45.406 45.100 0.106 0.000 0.777 57 G HN 0.134 nan 8.290 nan 0.000 0.539 58 F N -0.369 119.756 119.950 0.291 0.000 2.234 58 F HA 0.060 4.586 4.527 -0.000 0.000 0.299 58 F C 2.379 178.167 175.800 -0.021 0.000 1.087 58 F CA 0.791 58.954 58.000 0.272 0.000 1.340 58 F CB -0.267 38.892 39.000 0.264 0.000 1.031 58 F HN 0.285 nan 8.300 nan 0.000 0.500 59 W N 1.652 122.966 121.300 0.024 0.000 2.354 59 W HA -0.224 4.436 4.660 -0.000 0.000 0.315 59 W C 2.477 178.848 176.519 -0.246 0.000 1.206 59 W CA 1.698 58.966 57.345 -0.129 0.000 1.290 59 W CB -0.606 28.801 29.460 -0.089 0.000 1.152 59 W HN -0.014 nan 8.180 nan 0.000 0.489 60 R N 0.567 120.844 120.500 -0.371 0.000 2.096 60 R HA -0.106 4.234 4.340 -0.000 0.000 0.235 60 R C 2.543 178.586 176.300 -0.429 0.000 1.127 60 R CA 1.961 57.718 56.100 -0.571 0.000 0.968 60 R CB -0.995 28.873 30.300 -0.720 0.000 0.861 60 R HN 0.250 nan 8.270 nan 0.000 0.440 61 G N 1.022 109.715 108.800 -0.177 0.000 2.446 61 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.217 61 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.217 61 G C 1.357 175.872 174.900 -0.641 0.000 1.168 61 G CA 0.969 46.045 45.100 -0.040 0.000 0.771 61 G HN 0.342 nan 8.290 nan 0.000 0.551 62 K N 0.149 119.795 120.400 -1.257 0.000 2.002 62 K HA -0.105 4.215 4.320 -0.000 0.000 0.209 62 K C 2.485 178.653 176.600 -0.719 0.000 1.048 62 K CA 1.251 56.758 56.287 -1.299 0.000 0.930 62 K CB -0.107 31.731 32.500 -1.104 0.000 0.714 62 K HN -0.028 nan 8.250 nan 0.000 0.438 63 K N 0.201 120.115 120.400 -0.811 0.000 2.152 63 K HA -0.091 4.229 4.320 -0.000 0.000 0.206 63 K C 2.033 178.356 176.600 -0.461 0.000 1.048 63 K CA 1.651 57.534 56.287 -0.673 0.000 0.933 63 K CB -0.295 31.707 32.500 -0.829 0.000 0.721 63 K HN 0.304 nan 8.250 nan 0.000 0.447 64 T N -0.525 113.753 114.554 -0.460 0.000 2.894 64 T HA -0.022 4.328 4.350 -0.000 0.000 0.258 64 T C 1.413 175.771 174.700 -0.570 0.000 1.043 64 T CA 1.039 62.827 62.100 -0.520 0.000 1.141 64 T CB -0.099 68.386 68.868 -0.638 0.000 0.873 64 T HN 0.207 nan 8.240 nan 0.000 0.449 65 Y N 0.365 120.571 120.300 -0.158 0.000 2.483 65 Y HA 0.398 4.948 4.550 -0.000 0.000 0.258 65 Y C 1.088 176.946 175.900 -0.069 0.000 1.083 65 Y CA -0.336 57.718 58.100 -0.077 0.000 1.283 65 Y CB 0.853 39.303 38.460 -0.016 0.000 1.178 65 Y HN -0.041 nan 8.280 nan 0.000 0.515 66 S N 0.070 115.776 115.700 0.010 0.000 2.512 66 S HA 0.223 4.693 4.470 -0.000 0.000 0.161 66 S C -2.307 172.241 174.600 -0.085 0.000 1.383 66 S CA -0.686 57.524 58.200 0.016 0.000 1.248 66 S CB 0.656 63.947 63.200 0.152 0.000 1.488 66 S HN -0.035 nan 8.310 nan 0.000 0.382 67 P HA -0.145 nan 4.420 nan 0.000 0.218 67 P C 0.489 177.736 177.300 -0.087 0.000 1.150 67 P CA 1.409 64.410 63.100 -0.166 0.000 0.841 67 P CB 0.102 31.717 31.700 -0.141 0.000 0.784 68 D N -1.785 118.595 120.400 -0.033 0.000 2.402 68 D HA 0.127 4.767 4.640 -0.000 0.000 0.216 68 D C 0.692 177.012 176.300 0.034 0.000 1.128 68 D CA 0.374 54.376 54.000 0.004 0.000 0.833 68 D CB 0.472 41.277 40.800 0.008 0.000 0.971 68 D HN 0.263 nan 8.370 nan 0.000 0.503 69 S N -0.885 114.845 115.700 0.051 0.000 2.724 69 S HA 0.247 4.717 4.470 -0.000 0.000 0.278 69 S C -0.663 174.037 174.600 0.166 0.000 1.190 69 S CA -0.729 57.524 58.200 0.089 0.000 0.860 69 S CB 1.816 65.058 63.200 0.069 0.000 1.206 69 S HN -0.243 nan 8.310 nan 0.000 0.507 70 D N 0.373 120.859 120.400 0.143 0.000 2.368 70 D HA 0.192 4.832 4.640 -0.000 0.000 0.218 70 D C 0.051 176.320 176.300 -0.052 0.000 1.112 70 D CA 0.082 54.153 54.000 0.118 0.000 0.834 70 D CB -0.035 40.783 40.800 0.029 0.000 0.953 70 D HN 0.434 nan 8.370 nan 0.000 0.505 71 D N 0.453 120.881 120.400 0.047 0.000 2.265 71 D HA -0.192 4.448 4.640 -0.000 0.000 0.208 71 D C 1.929 178.201 176.300 -0.047 0.000 0.977 71 D CA 0.718 54.721 54.000 0.006 0.000 0.871 71 D CB -0.292 40.536 40.800 0.047 0.000 0.925 71 D HN 0.522 nan 8.370 nan 0.000 0.485 72 Y N -0.078 120.143 120.300 -0.132 0.000 2.403 72 Y HA -0.026 4.524 4.550 -0.000 0.000 0.291 72 Y C 1.854 177.536 175.900 -0.363 0.000 1.143 72 Y CA 0.507 58.440 58.100 -0.278 0.000 1.257 72 Y CB -1.011 37.205 38.460 -0.408 0.000 0.984 72 Y HN -0.054 nan 8.280 nan 0.000 0.550 73 L N 0.494 121.131 121.223 -0.977 0.000 2.450 73 L HA -0.084 4.256 4.340 -0.000 0.000 0.224 73 L C 1.441 178.386 176.870 0.125 0.000 1.149 73 L CA 1.317 55.846 54.840 -0.519 0.000 0.816 73 L CB -0.342 41.490 42.059 -0.378 0.000 0.932 73 L HN 0.282 nan 8.230 nan 0.000 0.449 74 K N -0.870 119.549 120.400 0.032 0.000 2.438 74 K HA 0.127 4.446 4.320 -0.000 0.000 0.205 74 K C 0.184 176.854 176.600 0.117 0.000 1.033 74 K CA -0.205 56.175 56.287 0.154 0.000 1.089 74 K CB 0.351 32.896 32.500 0.074 0.000 0.857 74 K HN 0.044 nan 8.250 nan 0.000 0.522 75 N N 2.107 120.827 118.700 0.033 0.000 2.414 75 N HA 0.121 4.861 4.740 -0.000 0.000 0.256 75 N C -2.225 173.286 175.510 0.002 0.000 1.029 75 N CA -1.883 51.135 53.050 -0.052 0.000 0.948 75 N CB 1.685 40.018 38.487 -0.257 0.000 1.102 75 N HN -0.180 nan 8.380 nan 0.000 0.496 76 P HA -0.060 nan 4.420 nan 0.000 0.219 76 P C 0.771 178.040 177.300 -0.051 0.000 1.146 76 P CA 1.012 64.150 63.100 0.064 0.000 0.808 76 P CB 0.303 32.017 31.700 0.023 0.000 0.779 77 A N -1.191 121.534 122.820 -0.158 0.000 1.969 77 A HA -0.184 4.135 4.320 -0.000 0.000 0.218 77 A C 2.015 179.402 177.584 -0.328 0.000 1.169 77 A CA 1.149 53.067 52.037 -0.199 0.000 0.635 77 A CB -1.688 17.233 19.000 -0.130 0.000 0.810 77 A HN 0.180 nan 8.150 nan 0.000 0.445 78 F N -0.832 118.701 119.950 -0.694 0.000 2.113 78 F HA -0.097 4.430 4.527 -0.000 0.000 0.297 78 F C 1.899 177.363 175.800 -0.560 0.000 1.103 78 F CA 1.236 58.822 58.000 -0.690 0.000 1.248 78 F CB -0.682 37.855 39.000 -0.771 0.000 0.999 78 F HN 0.362 nan 8.300 nan 0.000 0.475 79 W N 1.025 121.962 121.300 -0.604 0.000 2.374 79 W HA -0.124 4.535 4.660 -0.000 0.000 0.288 79 W C 2.390 178.589 176.519 -0.534 0.000 1.218 79 W CA 0.809 57.767 57.345 -0.645 0.000 1.245 79 W CB -0.310 28.968 29.460 -0.304 0.000 1.126 79 W HN -0.041 nan 8.180 nan 0.000 0.545 80 E N 0.739 120.808 120.200 -0.219 0.000 2.085 80 E HA -0.189 4.161 4.350 -0.000 0.000 0.194 80 E C 1.756 178.135 176.600 -0.369 0.000 0.994 80 E CA 1.436 57.700 56.400 -0.228 0.000 0.801 80 E CB -0.352 29.242 29.700 -0.177 0.000 0.743 80 E HN 0.416 nan 8.360 nan 0.000 0.453 81 K N -0.323 119.705 120.400 -0.620 0.000 2.137 81 K HA 0.008 4.328 4.320 -0.000 0.000 0.202 81 K C 2.104 178.034 176.600 -1.116 0.000 1.052 81 K CA 0.642 56.339 56.287 -0.984 0.000 0.961 81 K CB -0.095 31.512 32.500 -1.489 0.000 0.741 81 K HN -0.020 nan 8.250 nan 0.000 0.452 82 M N 1.673 120.658 119.600 -1.025 0.000 2.175 82 M HA -0.075 4.405 4.480 -0.000 0.000 0.264 82 M C 0.949 177.122 176.300 -0.212 0.000 1.063 82 M CA 1.688 56.614 55.300 -0.623 0.000 1.119 82 M CB -0.027 31.922 32.600 -1.085 0.000 1.377 82 M HN -0.028 nan 8.290 nan 0.000 0.415 83 N N 0.085 118.690 118.700 -0.157 0.000 2.412 83 N HA 0.068 4.808 4.740 -0.000 0.000 0.184 83 N C -0.207 175.286 175.510 -0.028 0.000 1.101 83 N CA 0.386 53.439 53.050 0.006 0.000 0.881 83 N CB -0.068 38.451 38.487 0.054 0.000 0.969 83 N HN 0.428 nan 8.380 nan 0.000 0.459 84 N N -0.318 118.316 118.700 -0.109 0.000 2.599 84 N HA 0.266 5.006 4.740 -0.000 0.000 0.309 84 N C 0.548 176.033 175.510 -0.041 0.000 1.743 84 N CA 0.102 53.109 53.050 -0.073 0.000 0.918 84 N CB 1.489 39.914 38.487 -0.103 0.000 1.339 84 N HN 0.247 nan 8.380 nan 0.000 0.493 85 G N -0.387 108.432 108.800 0.031 0.000 3.211 85 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.202 85 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.202 85 G C 0.469 175.582 174.900 0.355 0.000 1.035 85 G CA -0.459 44.725 45.100 0.141 0.000 0.846 85 G HN 0.233 nan 8.290 nan 0.000 0.464 86 W N 2.546 123.909 121.300 0.104 0.000 2.525 86 W HA 0.250 4.910 4.660 -0.000 0.000 0.259 86 W C 1.405 178.067 176.519 0.239 0.000 1.253 86 W CA 0.831 58.293 57.345 0.195 0.000 1.262 86 W CB -0.204 29.289 29.460 0.056 0.000 1.122 86 W HN 0.222 nan 8.180 nan 0.000 0.607 87 D N 0.078 120.685 120.400 0.345 0.000 2.378 87 D HA -0.104 4.536 4.640 -0.000 0.000 0.227 87 D C 1.552 177.952 176.300 0.167 0.000 1.012 87 D CA 0.683 54.830 54.000 0.244 0.000 0.905 87 D CB 0.031 40.929 40.800 0.163 0.000 0.895 87 D HN 0.211 nan 8.370 nan 0.000 0.532 88 E N -0.315 119.976 120.200 0.152 0.000 2.338 88 E HA -0.092 4.258 4.350 -0.000 0.000 0.197 88 E C 1.102 177.574 176.600 -0.212 0.000 1.007 88 E CA 0.426 56.787 56.400 -0.065 0.000 0.849 88 E CB -0.054 29.555 29.700 -0.151 0.000 0.774 88 E HN 0.429 nan 8.360 nan 0.000 0.506 89 F N 0.162 120.159 119.950 0.078 0.000 2.695 89 F HA 0.141 4.668 4.527 -0.000 0.000 0.303 89 F C 0.920 176.786 175.800 0.109 0.000 1.091 89 F CA -0.134 57.906 58.000 0.068 0.000 1.300 89 F CB 0.463 39.481 39.000 0.030 0.000 1.071 89 F HN -0.329 nan 8.300 nan 0.000 0.578 90 S N 1.545 117.401 115.700 0.261 0.000 2.528 90 S HA 0.351 4.820 4.470 -0.000 0.000 0.277 90 S C 0.038 174.754 174.600 0.193 0.000 1.297 90 S CA -0.264 58.081 58.200 0.243 0.000 1.052 90 S CB 0.408 63.737 63.200 0.214 0.000 0.917 90 S HN 0.033 nan 8.310 nan 0.000 0.492 91 I N 5.472 126.207 120.570 0.276 0.000 2.304 91 I HA 0.271 4.440 4.170 -0.000 0.000 0.291 91 I C -2.235 173.989 176.117 0.179 0.000 1.018 91 I CA -2.442 58.973 61.300 0.193 0.000 1.260 91 I CB 1.048 39.168 38.000 0.200 0.000 1.390 91 I HN 0.321 nan 8.210 nan 0.000 0.475 92 P HA 0.055 nan 4.420 nan 0.000 0.266 92 P C -1.007 176.398 177.300 0.174 0.000 1.195 92 P CA -0.151 62.988 63.100 0.065 0.000 0.768 92 P CB 0.411 31.946 31.700 -0.274 0.000 0.838 93 K N 2.776 123.344 120.400 0.280 0.000 2.172 93 K HA 0.133 4.453 4.320 -0.000 0.000 0.276 93 K C 1.157 177.869 176.600 0.186 0.000 1.013 93 K CA -0.487 55.922 56.287 0.204 0.000 0.913 93 K CB 0.902 33.505 32.500 0.172 0.000 1.055 93 K HN 0.374 nan 8.250 nan 0.000 0.461 94 E N 1.681 121.953 120.200 0.121 0.000 2.153 94 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 94 E C 1.798 178.404 176.600 0.010 0.000 0.988 94 E CA 1.193 57.644 56.400 0.086 0.000 0.811 94 E CB -0.140 29.616 29.700 0.093 0.000 0.746 94 E HN 0.757 nan 8.360 nan 0.000 0.466 95 A N 1.334 124.111 122.820 -0.071 0.000 1.933 95 A HA -0.095 4.225 4.320 -0.000 0.000 0.218 95 A C 2.386 179.934 177.584 -0.061 0.000 1.175 95 A CA 1.997 53.978 52.037 -0.093 0.000 0.628 95 A CB -0.448 18.481 19.000 -0.118 0.000 0.814 95 A HN 0.266 nan 8.150 nan 0.000 0.444 96 A N -0.637 122.160 122.820 -0.038 0.000 1.968 96 A HA -0.071 4.249 4.320 -0.000 0.000 0.217 96 A C 2.212 179.671 177.584 -0.210 0.000 1.169 96 A CA 1.399 53.341 52.037 -0.159 0.000 0.638 96 A CB -0.449 18.419 19.000 -0.218 0.000 0.812 96 A HN 0.533 nan 8.150 nan 0.000 0.446 97 R N -0.291 120.235 120.500 0.043 0.000 2.081 97 R HA -0.192 4.147 4.340 -0.000 0.000 0.235 97 R C 2.279 178.605 176.300 0.043 0.000 1.131 97 R CA 1.964 58.162 56.100 0.164 0.000 0.960 97 R CB -0.271 30.197 30.300 0.279 0.000 0.856 97 R HN 0.691 nan 8.270 nan 0.000 0.436 98 Q N 0.071 119.876 119.800 0.009 0.000 2.079 98 Q HA -0.120 4.220 4.340 -0.000 0.000 0.200 98 Q C 2.272 178.247 176.000 -0.042 0.000 0.974 98 Q CA 1.367 57.163 55.803 -0.012 0.000 0.840 98 Q CB -0.018 28.706 28.738 -0.023 0.000 0.898 98 Q HN 0.370 nan 8.270 nan 0.000 0.430 99 L N 0.197 121.380 121.223 -0.067 0.000 2.017 99 L HA -0.198 4.142 4.340 -0.000 0.000 0.208 99 L C 2.290 179.191 176.870 0.051 0.000 1.073 99 L CA 1.037 55.848 54.840 -0.049 0.000 0.745 99 L CB -0.321 41.685 42.059 -0.089 0.000 0.894 99 L HN 0.267 nan 8.230 nan 0.000 0.432 100 I N -0.273 120.260 120.570 -0.061 0.000 2.179 100 I HA -0.298 3.872 4.170 -0.000 0.000 0.242 100 I C 2.109 178.242 176.117 0.027 0.000 1.088 100 I CA 1.203 62.458 61.300 -0.075 0.000 1.357 100 I CB -0.405 37.387 38.000 -0.347 0.000 1.051 100 I HN 0.272 nan 8.210 nan 0.000 0.409 101 D N 0.539 120.951 120.400 0.019 0.000 2.123 101 D HA -0.223 4.417 4.640 -0.000 0.000 0.196 101 D C 2.093 178.403 176.300 0.017 0.000 0.992 101 D CA 1.185 55.207 54.000 0.037 0.000 0.833 101 D CB -0.298 40.524 40.800 0.036 0.000 0.954 101 D HN 0.222 nan 8.370 nan 0.000 0.455 102 M N 0.305 119.888 119.600 -0.028 0.000 2.117 102 M HA -0.173 4.307 4.480 -0.000 0.000 0.262 102 M C 1.766 178.006 176.300 -0.100 0.000 1.065 102 M CA 1.635 56.880 55.300 -0.092 0.000 1.114 102 M CB -0.428 32.066 32.600 -0.175 0.000 1.361 102 M HN 0.105 nan 8.290 nan 0.000 0.408 103 H N -0.818 118.286 119.070 0.056 0.000 2.428 103 H HA 0.010 4.566 4.556 -0.000 0.000 0.296 103 H C 2.297 177.652 175.328 0.045 0.000 1.062 103 H CA 1.405 57.495 56.048 0.070 0.000 1.350 103 H CB -0.312 29.524 29.762 0.124 0.000 1.403 103 H HN 0.256 nan 8.280 nan 0.000 0.533 104 V N 1.177 121.174 119.914 0.138 0.000 2.427 104 V HA -0.205 3.915 4.120 -0.000 0.000 0.248 104 V C 2.497 178.628 176.094 0.062 0.000 1.051 104 V CA 1.399 63.750 62.300 0.085 0.000 1.048 104 V CB -0.279 31.586 31.823 0.069 0.000 0.666 104 V HN 0.342 nan 8.190 nan 0.000 0.456 105 R N -0.206 120.322 120.500 0.047 0.000 2.115 105 R HA -0.080 4.260 4.340 -0.000 0.000 0.230 105 R C 2.400 178.721 176.300 0.035 0.000 1.111 105 R CA 1.113 57.232 56.100 0.031 0.000 0.976 105 R CB -0.284 30.024 30.300 0.014 0.000 0.870 105 R HN 0.452 nan 8.270 nan 0.000 0.445 106 R N -0.544 119.985 120.500 0.047 0.000 2.236 106 R HA -0.007 4.333 4.340 -0.000 0.000 0.208 106 R C 1.045 177.383 176.300 0.062 0.000 1.036 106 R CA 0.710 56.843 56.100 0.055 0.000 1.001 106 R CB 0.252 30.600 30.300 0.079 0.000 0.896 106 R HN 0.444 nan 8.270 nan 0.000 0.464 107 G N 1.287 110.126 108.800 0.065 0.000 2.141 107 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.242 107 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.242 107 G C -0.437 174.498 174.900 0.059 0.000 0.982 107 G CA 0.003 45.135 45.100 0.053 0.000 0.662 107 G HN 0.265 nan 8.290 nan 0.000 0.527 108 D N 0.741 121.194 120.400 0.088 0.000 2.362 108 D HA 0.436 5.076 4.640 -0.000 0.000 0.242 108 D C 0.593 176.910 176.300 0.028 0.000 1.132 108 D CA 0.427 54.475 54.000 0.079 0.000 0.907 108 D CB 1.091 41.968 40.800 0.129 0.000 1.195 108 D HN 0.149 nan 8.370 nan 0.000 0.429 109 S N 1.062 116.764 115.700 0.003 0.000 2.489 109 S HA 0.283 4.753 4.470 -0.000 0.000 0.277 109 S C 0.268 174.762 174.600 -0.176 0.000 1.230 109 S CA -0.757 57.388 58.200 -0.092 0.000 1.053 109 S CB 0.590 63.765 63.200 -0.041 0.000 0.955 109 S HN 0.213 nan 8.310 nan 0.000 0.488 110 I N 3.755 124.147 120.570 -0.298 0.000 2.331 110 I HA 0.358 4.528 4.170 -0.000 0.000 0.292 110 I C -0.670 175.090 176.117 -0.595 0.000 0.998 110 I CA -0.587 60.515 61.300 -0.331 0.000 1.267 110 I CB 0.087 37.904 38.000 -0.306 0.000 1.386 110 I HN 0.563 nan 8.210 nan 0.000 0.476 111 Y N 5.488 125.625 120.300 -0.271 0.000 2.409 111 Y HA 0.523 5.073 4.550 -0.000 0.000 0.343 111 Y C -0.528 175.170 175.900 -0.336 0.000 0.973 111 Y CA -0.677 57.290 58.100 -0.222 0.000 1.064 111 Y CB 1.980 40.393 38.460 -0.079 0.000 1.207 111 Y HN 0.274 nan 8.280 nan 0.000 0.452 112 F N 2.402 122.469 119.950 0.196 0.000 2.427 112 F HA 0.569 5.096 4.527 -0.000 0.000 0.348 112 F C -0.580 175.240 175.800 0.033 0.000 1.125 112 F CA -1.107 56.967 58.000 0.123 0.000 0.989 112 F CB 1.214 40.222 39.000 0.013 0.000 1.165 112 F HN 0.049 nan 8.300 nan 0.000 0.442 113 V N 2.650 122.721 119.914 0.262 0.000 2.417 113 V HA 0.608 4.728 4.120 -0.000 0.000 0.291 113 V C -0.040 176.117 176.094 0.105 0.000 1.024 113 V CA -0.437 61.926 62.300 0.104 0.000 0.861 113 V CB 1.701 33.615 31.823 0.151 0.000 0.985 113 V HN 0.792 nan 8.190 nan 0.000 0.436 114 T N 2.655 117.161 114.554 -0.080 0.000 2.907 114 T HA 0.605 4.955 4.350 -0.000 0.000 0.292 114 T C 0.885 175.570 174.700 -0.024 0.000 1.043 114 T CA 0.282 62.352 62.100 -0.050 0.000 1.003 114 T CB 1.851 70.609 68.868 -0.184 0.000 1.084 114 T HN 0.791 nan 8.240 nan 0.000 0.483 115 G N 1.964 110.796 108.800 0.054 0.000 3.088 115 G HA2 0.169 4.129 3.960 -0.000 0.000 0.217 115 G HA3 0.169 4.129 3.960 -0.000 0.000 0.217 115 G C 0.531 175.433 174.900 0.003 0.000 1.159 115 G CA -0.293 44.840 45.100 0.056 0.000 0.760 115 G HN 0.651 nan 8.290 nan 0.000 0.550 116 R N 0.971 121.467 120.500 -0.006 0.000 2.698 116 R HA 0.197 4.537 4.340 -0.000 0.000 0.266 116 R C 0.140 176.118 176.300 -0.537 0.000 1.026 116 R CA -0.041 55.883 56.100 -0.293 0.000 1.102 116 R CB 0.453 30.759 30.300 0.009 0.000 0.978 116 R HN 0.085 nan 8.270 nan 0.000 0.436 117 S N 1.950 116.782 115.700 -1.446 0.000 2.549 117 S HA -0.054 4.416 4.470 -0.000 0.000 0.286 117 S C 0.206 174.417 174.600 -0.649 0.000 1.314 117 S CA -0.218 57.380 58.200 -1.003 0.000 1.062 117 S CB 0.766 63.135 63.200 -1.385 0.000 0.865 117 S HN 0.424 nan 8.310 nan 0.000 0.498 118 Q N 1.981 121.521 119.800 -0.434 0.000 2.332 118 Q HA 0.290 4.630 4.340 -0.000 0.000 0.263 118 Q C 0.043 175.753 176.000 -0.483 0.000 0.979 118 Q CA -0.206 55.220 55.803 -0.628 0.000 0.885 118 Q CB 0.495 28.958 28.738 -0.460 0.000 1.218 118 Q HN 0.770 nan 8.270 nan 0.000 0.405 119 T N -0.092 114.142 114.554 -0.533 0.000 2.926 119 T HA 0.299 4.649 4.350 -0.000 0.000 0.289 119 T C 0.675 175.208 174.700 -0.277 0.000 1.054 119 T CA -0.939 60.976 62.100 -0.308 0.000 1.015 119 T CB 1.379 70.116 68.868 -0.219 0.000 1.167 119 T HN 0.724 nan 8.240 nan 0.000 0.526 120 K N 0.469 120.763 120.400 -0.177 0.000 2.032 120 K HA -0.064 4.256 4.320 -0.000 0.000 0.209 120 K C 0.904 177.427 176.600 -0.130 0.000 1.048 120 K CA 1.741 57.948 56.287 -0.134 0.000 0.927 120 K CB -0.447 31.998 32.500 -0.093 0.000 0.712 120 K HN 0.888 nan 8.250 nan 0.000 0.441 121 T N -0.726 113.755 114.554 -0.121 0.000 2.924 121 T HA 0.491 4.841 4.350 -0.000 0.000 0.291 121 T C -1.204 173.441 174.700 -0.093 0.000 1.045 121 T CA -1.025 61.021 62.100 -0.090 0.000 1.015 121 T CB 2.092 70.924 68.868 -0.060 0.000 1.103 121 T HN 0.234 nan 8.240 nan 0.000 0.496 122 E N -0.696 119.480 120.200 -0.040 0.000 2.352 122 E HA 0.494 4.843 4.350 -0.000 0.000 0.280 122 E C -0.038 176.585 176.600 0.038 0.000 0.930 122 E CA -0.885 55.524 56.400 0.015 0.000 0.765 122 E CB 1.190 30.951 29.700 0.102 0.000 1.219 122 E HN 0.661 nan 8.360 nan 0.000 0.434 123 T N -1.269 113.308 114.554 0.038 0.000 3.085 123 T HA 0.157 4.507 4.350 -0.000 0.000 0.264 123 T C 1.214 175.932 174.700 0.030 0.000 1.019 123 T CA 0.367 62.483 62.100 0.027 0.000 0.910 123 T CB -0.165 68.711 68.868 0.014 0.000 1.059 123 T HN 0.230 nan 8.240 nan 0.000 0.542 124 V N 1.974 121.924 119.914 0.058 0.000 2.287 124 V HA -0.193 3.927 4.120 -0.000 0.000 0.248 124 V C 2.911 178.985 176.094 -0.032 0.000 1.053 124 V CA 2.206 64.524 62.300 0.031 0.000 1.027 124 V CB -1.200 30.664 31.823 0.068 0.000 0.646 124 V HN 0.527 nan 8.190 nan 0.000 0.447 125 S N -0.073 115.624 115.700 -0.006 0.000 2.374 125 S HA -0.300 4.170 4.470 -0.000 0.000 0.227 125 S C 2.032 176.608 174.600 -0.039 0.000 1.037 125 S CA 2.167 60.349 58.200 -0.030 0.000 1.024 125 S CB -0.392 62.825 63.200 0.029 0.000 0.861 125 S HN 0.598 nan 8.310 nan 0.000 0.456 126 K N 1.428 121.816 120.400 -0.020 0.000 2.026 126 K HA -0.060 4.260 4.320 -0.000 0.000 0.208 126 K C 2.062 178.628 176.600 -0.056 0.000 1.048 126 K CA 2.017 58.288 56.287 -0.027 0.000 0.929 126 K CB -1.125 31.366 32.500 -0.015 0.000 0.713 126 K HN 0.249 nan 8.250 nan 0.000 0.439 127 T N 1.477 115.995 114.554 -0.060 0.000 2.720 127 T HA -0.114 4.236 4.350 -0.000 0.000 0.268 127 T C 1.717 176.339 174.700 -0.130 0.000 1.037 127 T CA 1.692 63.740 62.100 -0.086 0.000 1.144 127 T CB -0.234 68.601 68.868 -0.054 0.000 0.864 127 T HN 0.133 nan 8.240 nan 0.000 0.444 128 L N 0.669 121.811 121.223 -0.134 0.000 2.005 128 L HA -0.054 4.286 4.340 -0.000 0.000 0.207 128 L C 3.101 179.954 176.870 -0.029 0.000 1.072 128 L CA 1.279 56.043 54.840 -0.127 0.000 0.744 128 L CB -0.755 41.038 42.059 -0.444 0.000 0.895 128 L HN 0.223 nan 8.230 nan 0.000 0.433 129 A N -0.136 122.657 122.820 -0.045 0.000 1.940 129 A HA -0.240 4.080 4.320 -0.000 0.000 0.219 129 A C 1.923 179.464 177.584 -0.072 0.000 1.176 129 A CA 2.151 54.187 52.037 -0.002 0.000 0.631 129 A CB -0.493 18.509 19.000 0.004 0.000 0.814 129 A HN 0.402 nan 8.150 nan 0.000 0.446 130 D N -0.280 120.036 120.400 -0.140 0.000 2.120 130 D HA -0.082 4.558 4.640 -0.000 0.000 0.202 130 D C 1.610 177.632 176.300 -0.464 0.000 0.972 130 D CA 0.897 54.757 54.000 -0.233 0.000 0.837 130 D CB -0.438 40.263 40.800 -0.165 0.000 0.989 130 D HN 0.320 nan 8.370 nan 0.000 0.469 131 N N 0.159 118.594 118.700 -0.442 0.000 2.166 131 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 131 N C 1.116 176.148 175.510 -0.796 0.000 1.019 131 N CA 0.687 53.348 53.050 -0.647 0.000 0.856 131 N CB -0.196 37.840 38.487 -0.751 0.000 0.993 131 N HN 0.188 nan 8.380 nan 0.000 0.426 132 F N -0.469 119.321 119.950 -0.268 0.000 2.664 132 F HA 0.205 4.732 4.527 -0.000 0.000 0.303 132 F C 0.053 175.834 175.800 -0.032 0.000 1.092 132 F CA -0.467 57.463 58.000 -0.117 0.000 1.305 132 F CB -0.680 38.279 39.000 -0.069 0.000 1.054 132 F HN 0.005 nan 8.300 nan 0.000 0.565 133 H N -0.157 118.967 119.070 0.090 0.000 2.604 133 H HA -0.181 4.375 4.556 -0.000 0.000 0.321 133 H C -0.116 175.260 175.328 0.081 0.000 1.132 133 H CA 0.149 56.234 56.048 0.061 0.000 1.129 133 H CB -1.992 27.794 29.762 0.040 0.000 1.526 133 H HN 0.230 nan 8.280 nan 0.000 0.415 134 I N 1.538 122.195 120.570 0.145 0.000 2.352 134 I HA 0.200 4.370 4.170 -0.000 0.000 0.290 134 I C -1.564 174.603 176.117 0.084 0.000 1.036 134 I CA -1.875 59.497 61.300 0.120 0.000 1.336 134 I CB 0.862 38.938 38.000 0.126 0.000 1.407 134 I HN 0.036 nan 8.210 nan 0.000 0.497 135 P HA 0.047 nan 4.420 nan 0.000 0.269 135 P C 0.519 177.840 177.300 0.034 0.000 1.209 135 P CA -0.103 63.027 63.100 0.050 0.000 0.776 135 P CB 0.908 32.634 31.700 0.043 0.000 0.876 136 A N 3.129 125.966 122.820 0.028 0.000 1.948 136 A HA -0.209 4.111 4.320 -0.000 0.000 0.220 136 A C 2.076 179.665 177.584 0.008 0.000 1.177 136 A CA 2.161 54.209 52.037 0.019 0.000 0.636 136 A CB -1.581 17.431 19.000 0.019 0.000 0.815 136 A HN 0.576 nan 8.150 nan 0.000 0.449 137 A N -0.310 122.517 122.820 0.010 0.000 2.070 137 A HA -0.129 4.191 4.320 -0.000 0.000 0.220 137 A C 1.579 179.156 177.584 -0.012 0.000 1.159 137 A CA 1.745 53.784 52.037 0.005 0.000 0.656 137 A CB -0.492 18.516 19.000 0.013 0.000 0.800 137 A HN 0.683 nan 8.150 nan 0.000 0.453 138 N N -2.324 116.366 118.700 -0.016 0.000 2.227 138 N HA 0.235 4.975 4.740 -0.000 0.000 0.196 138 N C 0.182 175.635 175.510 -0.096 0.000 1.142 138 N CA -0.107 52.914 53.050 -0.048 0.000 0.887 138 N CB 0.190 38.668 38.487 -0.014 0.000 1.022 138 N HN 0.418 nan 8.380 nan 0.000 0.500 139 M N 1.114 120.684 119.600 -0.050 0.000 2.250 139 M HA 0.298 4.778 4.480 -0.000 0.000 0.344 139 M C -1.178 175.070 176.300 -0.085 0.000 1.150 139 M CA -0.083 55.197 55.300 -0.033 0.000 1.147 139 M CB 0.531 33.151 32.600 0.032 0.000 1.498 139 M HN 0.012 nan 8.290 nan 0.000 0.461 140 N N 3.483 122.135 118.700 -0.081 0.000 2.277 140 N HA 0.495 5.235 4.740 -0.000 0.000 0.286 140 N C -2.863 172.681 175.510 0.057 0.000 1.140 140 N CA -1.154 51.851 53.050 -0.075 0.000 0.799 140 N CB 1.776 40.077 38.487 -0.311 0.000 1.596 140 N HN 0.404 nan 8.380 nan 0.000 0.473 141 P HA 0.037 nan 4.420 nan 0.000 0.266 141 P C -0.083 177.269 177.300 0.088 0.000 1.195 141 P CA -0.174 62.975 63.100 0.082 0.000 0.768 141 P CB 0.619 32.362 31.700 0.072 0.000 0.838 142 V N 4.696 124.654 119.914 0.074 0.000 2.644 142 V HA -0.104 4.016 4.120 -0.000 0.000 0.305 142 V C 0.825 176.845 176.094 -0.123 0.000 1.053 142 V CA 0.843 63.125 62.300 -0.029 0.000 1.186 142 V CB -0.428 31.289 31.823 -0.176 0.000 0.895 142 V HN 0.357 nan 8.190 nan 0.000 0.490 143 I N 5.669 126.090 120.570 -0.248 0.000 2.321 143 I HA 0.324 4.494 4.170 -0.000 0.000 0.291 143 I C -0.566 175.296 176.117 -0.424 0.000 0.998 143 I CA -0.112 60.944 61.300 -0.406 0.000 1.227 143 I CB 0.866 38.449 38.000 -0.695 0.000 1.368 143 I HN 0.420 nan 8.210 nan 0.000 0.466 144 F N 5.787 125.615 119.950 -0.202 0.000 2.334 144 F HA 0.485 5.012 4.527 -0.000 0.000 0.365 144 F C 0.842 176.628 175.800 -0.023 0.000 1.124 144 F CA -0.445 57.496 58.000 -0.098 0.000 1.166 144 F CB 0.671 39.618 39.000 -0.088 0.000 1.355 144 F HN 0.435 nan 8.300 nan 0.000 0.532 145 A N 2.218 125.104 122.820 0.110 0.000 2.322 145 A HA 0.887 5.206 4.320 -0.000 0.000 0.269 145 A C 0.450 178.129 177.584 0.158 0.000 1.094 145 A CA 0.291 52.469 52.037 0.235 0.000 0.807 145 A CB 0.532 19.672 19.000 0.233 0.000 1.047 145 A HN 0.881 nan 8.150 nan 0.000 0.487 146 G N -0.855 108.031 108.800 0.143 0.000 2.488 146 G HA2 0.451 4.411 3.960 -0.000 0.000 0.301 146 G HA3 0.451 4.411 3.960 -0.000 0.000 0.301 146 G C -0.828 174.099 174.900 0.046 0.000 1.339 146 G CA -0.323 44.821 45.100 0.073 0.000 0.803 146 G HN 0.416 nan 8.290 nan 0.000 0.482 147 D N 0.104 120.518 120.400 0.024 0.000 2.349 147 D HA 0.101 4.741 4.640 -0.000 0.000 0.214 147 D C 0.376 176.678 176.300 0.002 0.000 1.063 147 D CA 0.253 54.259 54.000 0.009 0.000 0.847 147 D CB 0.542 41.347 40.800 0.008 0.000 0.933 147 D HN 0.155 nan 8.370 nan 0.000 0.513 148 K N 1.075 121.478 120.400 0.005 0.000 2.237 148 K HA 0.168 4.488 4.320 -0.000 0.000 0.270 148 K C -1.738 174.859 176.600 -0.004 0.000 1.015 148 K CA -1.754 54.532 56.287 -0.002 0.000 0.949 148 K CB 0.204 32.701 32.500 -0.006 0.000 0.976 148 K HN -0.208 nan 8.250 nan 0.000 0.472 149 P HA -0.128 nan 4.420 nan 0.000 0.219 149 P C 0.389 177.680 177.300 -0.015 0.000 1.146 149 P CA 1.273 64.363 63.100 -0.016 0.000 0.808 149 P CB 0.269 31.959 31.700 -0.016 0.000 0.779 150 E N -1.274 118.923 120.200 -0.005 0.000 2.489 150 E HA 0.020 4.370 4.350 -0.000 0.000 0.193 150 E C 0.616 177.233 176.600 0.029 0.000 1.057 150 E CA 0.251 56.654 56.400 0.004 0.000 0.866 150 E CB 0.110 29.811 29.700 0.001 0.000 0.916 150 E HN 0.502 nan 8.360 nan 0.000 0.500 151 Q N -0.036 119.785 119.800 0.035 0.000 2.486 151 Q HA 0.410 4.750 4.340 -0.000 0.000 0.274 151 Q C -0.624 175.392 176.000 0.027 0.000 1.076 151 Q CA -0.664 55.194 55.803 0.093 0.000 0.872 151 Q CB 1.638 30.453 28.738 0.128 0.000 1.383 151 Q HN -0.025 nan 8.270 nan 0.000 0.478 152 N N -0.177 118.556 118.700 0.054 0.000 2.335 152 N HA 0.355 5.095 4.740 -0.000 0.000 0.304 152 N C -0.907 174.590 175.510 -0.021 0.000 1.135 152 N CA -0.446 52.491 53.050 -0.189 0.000 0.817 152 N CB 1.703 39.703 38.487 -0.812 0.000 1.294 152 N HN 0.563 nan 8.380 nan 0.000 0.497 153 T N -1.012 113.495 114.554 -0.078 0.000 2.766 153 T HA 0.033 4.383 4.350 -0.000 0.000 0.295 153 T C 1.280 176.023 174.700 0.071 0.000 1.024 153 T CA -0.502 61.603 62.100 0.007 0.000 1.018 153 T CB 0.492 69.335 68.868 -0.042 0.000 1.002 153 T HN 0.624 nan 8.240 nan 0.000 0.532 154 N N 0.965 119.703 118.700 0.064 0.000 2.104 154 N HA -0.148 4.592 4.740 -0.000 0.000 0.190 154 N C 1.654 177.121 175.510 -0.072 0.000 1.024 154 N CA 1.618 54.682 53.050 0.023 0.000 0.853 154 N CB -1.437 37.001 38.487 -0.081 0.000 1.008 154 N HN 0.432 nan 8.380 nan 0.000 0.424 155 V N 0.999 120.849 119.914 -0.107 0.000 2.332 155 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 155 V C 2.600 178.614 176.094 -0.133 0.000 1.055 155 V CA 1.926 64.143 62.300 -0.138 0.000 1.038 155 V CB -0.849 30.904 31.823 -0.117 0.000 0.651 155 V HN 0.354 nan 8.190 nan 0.000 0.450 156 Q N -1.569 118.140 119.800 -0.151 0.000 2.084 156 Q HA -0.233 4.107 4.340 -0.000 0.000 0.202 156 Q C 2.152 178.007 176.000 -0.242 0.000 0.978 156 Q CA 2.124 57.785 55.803 -0.236 0.000 0.844 156 Q CB -0.254 28.278 28.738 -0.343 0.000 0.898 156 Q HN 0.749 nan 8.270 nan 0.000 0.426 157 W N 0.821 122.033 121.300 -0.146 0.000 2.363 157 W HA -0.120 4.540 4.660 -0.000 0.000 0.296 157 W C 1.878 178.263 176.519 -0.222 0.000 1.212 157 W CA 0.423 57.667 57.345 -0.168 0.000 1.260 157 W CB -0.043 29.328 29.460 -0.148 0.000 1.131 157 W HN 0.114 nan 8.180 nan 0.000 0.530 158 L N -0.176 121.034 121.223 -0.023 0.000 2.083 158 L HA -0.246 4.093 4.340 -0.000 0.000 0.209 158 L C 2.382 179.186 176.870 -0.111 0.000 1.083 158 L CA 1.340 56.102 54.840 -0.130 0.000 0.752 158 L CB -0.909 41.010 42.059 -0.233 0.000 0.899 158 L HN 0.121 nan 8.230 nan 0.000 0.433 159 Q N -0.463 119.272 119.800 -0.109 0.000 2.096 159 Q HA -0.217 4.123 4.340 -0.000 0.000 0.197 159 Q C 2.070 178.012 176.000 -0.095 0.000 0.964 159 Q CA 1.179 56.920 55.803 -0.103 0.000 0.838 159 Q CB -0.017 28.654 28.738 -0.112 0.000 0.906 159 Q HN 0.299 nan 8.270 nan 0.000 0.444 160 E N 1.499 121.636 120.200 -0.105 0.000 2.049 160 E HA -0.198 4.152 4.350 -0.000 0.000 0.198 160 E C 1.292 177.858 176.600 -0.056 0.000 1.007 160 E CA 1.463 57.807 56.400 -0.093 0.000 0.809 160 E CB 0.119 29.739 29.700 -0.133 0.000 0.749 160 E HN -0.006 nan 8.360 nan 0.000 0.450 161 K N 0.366 120.718 120.400 -0.081 0.000 2.444 161 K HA 0.021 4.341 4.320 -0.000 0.000 0.193 161 K C 0.381 176.903 176.600 -0.129 0.000 1.024 161 K CA 0.590 56.766 56.287 -0.186 0.000 1.077 161 K CB -0.382 31.777 32.500 -0.569 0.000 0.833 161 K HN 0.234 nan 8.250 nan 0.000 0.517 162 N N 1.131 119.777 118.700 -0.090 0.000 2.740 162 N HA -0.183 4.557 4.740 -0.000 0.000 0.248 162 N C -0.845 174.632 175.510 -0.055 0.000 1.062 162 N CA 0.373 53.387 53.050 -0.061 0.000 0.704 162 N CB -1.521 36.947 38.487 -0.032 0.000 0.968 162 N HN 0.232 nan 8.380 nan 0.000 0.547 163 M N 0.190 119.743 119.600 -0.079 0.000 2.239 163 M HA 0.083 4.563 4.480 -0.000 0.000 0.348 163 M C 1.503 177.767 176.300 -0.060 0.000 1.239 163 M CA 0.073 55.340 55.300 -0.055 0.000 1.114 163 M CB 0.661 33.228 32.600 -0.055 0.000 1.641 163 M HN 0.060 nan 8.290 nan 0.000 0.453 164 R N 2.555 123.020 120.500 -0.058 0.000 2.282 164 R HA 0.438 4.778 4.340 -0.000 0.000 0.195 164 R C 0.024 176.261 176.300 -0.105 0.000 0.909 164 R CA 0.563 56.623 56.100 -0.066 0.000 1.039 164 R CB 0.047 30.322 30.300 -0.041 0.000 1.015 164 R HN 0.612 nan 8.270 nan 0.000 0.513 165 I N 0.020 120.497 120.570 -0.155 0.000 2.656 165 I HA 0.317 4.487 4.170 -0.000 0.000 0.292 165 I C -1.412 174.516 176.117 -0.314 0.000 1.144 165 I CA -1.074 60.052 61.300 -0.290 0.000 1.038 165 I CB 2.641 40.386 38.000 -0.425 0.000 1.244 165 I HN -0.242 nan 8.210 nan 0.000 0.420 166 F N 6.018 125.649 119.950 -0.533 0.000 2.539 166 F HA 0.569 5.096 4.527 -0.000 0.000 0.318 166 F C -1.401 174.095 175.800 -0.507 0.000 1.135 166 F CA -0.747 56.982 58.000 -0.452 0.000 0.915 166 F CB 1.222 40.078 39.000 -0.241 0.000 1.176 166 F HN 0.188 nan 8.300 nan 0.000 0.440 167 Y N 3.604 123.309 120.300 -0.990 0.000 2.330 167 Y HA 0.725 5.275 4.550 -0.000 0.000 0.336 167 Y C 0.588 176.059 175.900 -0.716 0.000 1.036 167 Y CA -0.699 56.982 58.100 -0.698 0.000 1.125 167 Y CB 1.855 39.924 38.460 -0.651 0.000 1.194 167 Y HN 0.771 nan 8.280 nan 0.000 0.469 168 G N 1.091 109.779 108.800 -0.187 0.000 2.623 168 G HA2 0.254 4.214 3.960 -0.000 0.000 0.290 168 G HA3 0.254 4.214 3.960 -0.000 0.000 0.290 168 G C -0.788 174.133 174.900 0.035 0.000 1.437 168 G CA -0.757 44.293 45.100 -0.083 0.000 0.798 168 G HN 0.541 nan 8.290 nan 0.000 0.488 169 D N -1.100 119.346 120.400 0.076 0.000 2.392 169 D HA 0.108 4.748 4.640 -0.000 0.000 0.206 169 D C 0.715 177.062 176.300 0.078 0.000 1.046 169 D CA 0.190 54.240 54.000 0.083 0.000 0.865 169 D CB 0.554 41.413 40.800 0.098 0.000 0.969 169 D HN 0.176 nan 8.370 nan 0.000 0.509 170 S N 0.813 116.574 115.700 0.102 0.000 2.654 170 S HA 0.154 4.623 4.470 -0.000 0.000 0.283 170 S C 0.457 175.126 174.600 0.116 0.000 1.180 170 S CA -0.650 57.612 58.200 0.104 0.000 1.021 170 S CB 2.159 65.451 63.200 0.153 0.000 1.018 170 S HN -0.050 nan 8.310 nan 0.000 0.532 171 D N 2.261 122.745 120.400 0.140 0.000 2.149 171 D HA -0.143 4.497 4.640 -0.000 0.000 0.198 171 D C 1.846 178.173 176.300 0.046 0.000 0.990 171 D CA 1.087 55.208 54.000 0.201 0.000 0.839 171 D CB -0.291 40.710 40.800 0.336 0.000 0.948 171 D HN 0.658 nan 8.370 nan 0.000 0.460 172 N N 0.916 119.662 118.700 0.077 0.000 2.381 172 N HA -0.157 4.583 4.740 -0.000 0.000 0.182 172 N C 0.845 176.376 175.510 0.035 0.000 1.025 172 N CA 0.862 53.934 53.050 0.037 0.000 0.888 172 N CB -0.202 38.330 38.487 0.074 0.000 0.965 172 N HN 0.117 nan 8.380 nan 0.000 0.438 173 D N 1.034 121.499 120.400 0.108 0.000 2.144 173 D HA -0.028 4.612 4.640 -0.000 0.000 0.200 173 D C 1.991 178.377 176.300 0.144 0.000 0.978 173 D CA 0.508 54.651 54.000 0.239 0.000 0.833 173 D CB 0.132 41.106 40.800 0.289 0.000 0.961 173 D HN 0.251 nan 8.370 nan 0.000 0.470 174 I N 1.414 121.968 120.570 -0.026 0.000 2.333 174 I HA -0.153 4.017 4.170 -0.000 0.000 0.246 174 I C 2.600 178.529 176.117 -0.314 0.000 1.106 174 I CA 1.124 62.324 61.300 -0.167 0.000 1.411 174 I CB -1.608 36.235 38.000 -0.262 0.000 1.082 174 I HN 0.052 nan 8.210 nan 0.000 0.420 175 T N -0.323 113.982 114.554 -0.415 0.000 2.867 175 T HA -0.014 4.336 4.350 -0.000 0.000 0.268 175 T C 2.058 176.636 174.700 -0.202 0.000 1.057 175 T CA 1.040 62.917 62.100 -0.372 0.000 1.136 175 T CB -0.468 68.211 68.868 -0.314 0.000 0.874 175 T HN 0.252 nan 8.240 nan 0.000 0.466 176 A N 2.002 124.728 122.820 -0.156 0.000 1.902 176 A HA 0.307 4.627 4.320 -0.000 0.000 0.217 176 A C 2.831 180.310 177.584 -0.175 0.000 1.181 176 A CA 1.874 53.814 52.037 -0.162 0.000 0.623 176 A CB -1.412 17.467 19.000 -0.202 0.000 0.818 176 A HN 0.734 nan 8.150 nan 0.000 0.443 177 A N -0.501 122.231 122.820 -0.147 0.000 1.898 177 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 177 A C 2.222 179.737 177.584 -0.115 0.000 1.181 177 A CA 1.332 53.299 52.037 -0.118 0.000 0.620 177 A CB -0.435 18.541 19.000 -0.041 0.000 0.819 177 A HN 0.426 nan 8.150 nan 0.000 0.442 178 R N 0.200 120.621 120.500 -0.131 0.000 2.081 178 R HA -0.113 4.226 4.340 -0.000 0.000 0.235 178 R C 1.239 177.482 176.300 -0.095 0.000 1.131 178 R CA 1.514 57.546 56.100 -0.114 0.000 0.960 178 R CB -0.768 29.444 30.300 -0.146 0.000 0.856 178 R HN 0.508 nan 8.270 nan 0.000 0.436 179 D N -0.122 120.214 120.400 -0.106 0.000 2.264 179 D HA -0.085 4.555 4.640 -0.000 0.000 0.208 179 D C 1.446 177.695 176.300 -0.086 0.000 0.966 179 D CA 0.763 54.710 54.000 -0.088 0.000 0.864 179 D CB -0.072 40.674 40.800 -0.090 0.000 0.933 179 D HN 0.203 nan 8.370 nan 0.000 0.499 180 C N -0.448 118.793 119.300 -0.098 0.000 2.697 180 C HA 0.370 4.830 4.460 -0.000 0.000 0.267 180 C C 1.785 176.729 174.990 -0.077 0.000 1.278 180 C CA 0.249 59.211 59.018 -0.094 0.000 1.708 180 C CB -0.552 27.118 27.740 -0.116 0.000 1.860 180 C HN 0.512 nan 8.230 nan 0.000 0.589 181 G N 1.817 110.574 108.800 -0.071 0.000 2.153 181 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.252 181 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.252 181 G C 0.039 174.904 174.900 -0.059 0.000 0.994 181 G CA 0.707 45.772 45.100 -0.057 0.000 0.698 181 G HN 0.727 nan 8.290 nan 0.000 0.521 182 I N -3.604 116.923 120.570 -0.072 0.000 3.474 182 I HA 0.808 4.978 4.170 -0.000 0.000 0.294 182 I C 0.550 176.620 176.117 -0.079 0.000 1.185 182 I CA -1.833 59.423 61.300 -0.073 0.000 1.003 182 I CB 1.167 39.117 38.000 -0.082 0.000 1.327 182 I HN -0.014 nan 8.210 nan 0.000 0.541 183 R N 1.121 121.565 120.500 -0.093 0.000 2.216 183 R HA 0.456 4.796 4.340 -0.000 0.000 0.332 183 R C -0.359 175.850 176.300 -0.151 0.000 1.056 183 R CA -0.193 55.839 56.100 -0.113 0.000 0.901 183 R CB 0.713 30.942 30.300 -0.120 0.000 1.039 183 R HN 0.971 nan 8.270 nan 0.000 0.456 184 G N 5.449 114.176 108.800 -0.121 0.000 2.335 184 G HA2 0.484 4.444 3.960 -0.000 0.000 0.316 184 G HA3 0.484 4.444 3.960 -0.000 0.000 0.316 184 G C -0.481 174.336 174.900 -0.140 0.000 1.129 184 G CA -0.601 44.429 45.100 -0.117 0.000 0.899 184 G HN 0.552 nan 8.290 nan 0.000 0.448 185 I N 1.510 121.962 120.570 -0.196 0.000 2.465 185 I HA 0.391 4.561 4.170 -0.000 0.000 0.291 185 I C 0.064 176.173 176.117 -0.014 0.000 1.014 185 I CA -1.053 60.181 61.300 -0.109 0.000 1.093 185 I CB 2.372 40.304 38.000 -0.113 0.000 1.267 185 I HN 0.393 nan 8.210 nan 0.000 0.431 186 R N 6.246 126.754 120.500 0.013 0.000 2.349 186 R HA 0.525 4.864 4.340 -0.000 0.000 0.299 186 R C -1.086 175.261 176.300 0.080 0.000 1.027 186 R CA -0.227 55.897 56.100 0.039 0.000 0.958 186 R CB 0.667 30.978 30.300 0.019 0.000 1.047 186 R HN 0.438 nan 8.270 nan 0.000 0.468 187 I N 5.913 126.536 120.570 0.088 0.000 2.412 187 I HA 0.245 4.415 4.170 -0.000 0.000 0.296 187 I C -0.017 176.163 176.117 0.105 0.000 0.987 187 I CA -0.817 60.542 61.300 0.100 0.000 1.180 187 I CB 1.495 39.552 38.000 0.095 0.000 1.340 187 I HN 0.622 nan 8.210 nan 0.000 0.455 188 L N 5.686 126.983 121.223 0.124 0.000 2.367 188 L HA 0.296 4.636 4.340 -0.000 0.000 0.275 188 L C 0.876 177.821 176.870 0.124 0.000 1.129 188 L CA -0.257 54.663 54.840 0.133 0.000 0.839 188 L CB 0.278 42.440 42.059 0.172 0.000 1.133 188 L HN 0.529 nan 8.230 nan 0.000 0.453 189 R N 2.888 123.456 120.500 0.113 0.000 2.438 189 R HA 0.428 4.768 4.340 -0.000 0.000 0.287 189 R C -0.101 176.288 176.300 0.148 0.000 1.077 189 R CA -0.478 55.700 56.100 0.129 0.000 1.034 189 R CB 0.943 31.291 30.300 0.081 0.000 0.993 189 R HN 0.744 nan 8.270 nan 0.000 0.459 190 A N 3.370 126.312 122.820 0.204 0.000 2.483 190 A HA 0.237 4.557 4.320 -0.000 0.000 0.238 190 A C 1.177 178.859 177.584 0.163 0.000 1.070 190 A CA 0.517 52.664 52.037 0.183 0.000 0.770 190 A CB 0.441 19.559 19.000 0.197 0.000 1.008 190 A HN 1.010 nan 8.150 nan 0.000 0.497 191 A N 2.005 124.889 122.820 0.106 0.000 2.019 191 A HA -0.135 4.185 4.320 -0.000 0.000 0.219 191 A C 1.437 179.078 177.584 0.095 0.000 1.164 191 A CA 1.711 53.798 52.037 0.084 0.000 0.644 191 A CB -0.610 18.421 19.000 0.052 0.000 0.805 191 A HN 1.012 nan 8.150 nan 0.000 0.449 192 N N -0.329 118.443 118.700 0.120 0.000 2.314 192 N HA 0.068 4.808 4.740 -0.000 0.000 0.200 192 N C 0.393 176.084 175.510 0.302 0.000 1.135 192 N CA 0.574 53.712 53.050 0.146 0.000 0.835 192 N CB -0.575 37.959 38.487 0.080 0.000 0.989 192 N HN 0.196 nan 8.380 nan 0.000 0.478 193 S N 0.093 115.999 115.700 0.344 0.000 2.573 193 S HA 0.091 4.561 4.470 -0.000 0.000 0.277 193 S C 1.308 175.998 174.600 0.150 0.000 1.346 193 S CA 0.134 58.499 58.200 0.275 0.000 1.034 193 S CB 0.439 63.778 63.200 0.232 0.000 0.879 193 S HN 0.495 nan 8.310 nan 0.000 0.528 194 T N 1.342 115.960 114.554 0.107 0.000 3.081 194 T HA 0.091 4.441 4.350 -0.000 0.000 0.250 194 T C 0.376 175.216 174.700 0.232 0.000 1.100 194 T CA 0.053 62.249 62.100 0.159 0.000 1.038 194 T CB -0.279 68.717 68.868 0.215 0.000 0.962 194 T HN 0.597 nan 8.240 nan 0.000 0.516 195 Y N 3.469 123.789 120.300 0.034 0.000 2.627 195 Y HA 0.469 5.019 4.550 -0.000 0.000 0.347 195 Y C -0.305 175.627 175.900 0.053 0.000 1.099 195 Y CA -2.054 56.064 58.100 0.030 0.000 1.408 195 Y CB -0.378 38.060 38.460 -0.037 0.000 1.247 195 Y HN -0.027 nan 8.280 nan 0.000 0.506 196 K N 5.957 126.487 120.400 0.216 0.000 2.281 196 K HA 0.548 4.868 4.320 -0.000 0.000 0.242 196 K C -2.204 174.432 176.600 0.060 0.000 0.971 196 K CA -1.690 54.636 56.287 0.065 0.000 0.834 196 K CB 0.966 33.519 32.500 0.087 0.000 1.181 196 K HN 0.463 nan 8.250 nan 0.000 0.435 197 P HA 0.309 nan 4.420 nan 0.000 0.276 197 P C -0.261 176.989 177.300 -0.082 0.000 1.261 197 P CA -0.601 62.489 63.100 -0.017 0.000 0.800 197 P CB 0.614 32.314 31.700 0.000 0.000 1.066 198 L N 1.700 122.896 121.223 -0.045 0.000 2.453 198 L HA 0.188 4.528 4.340 -0.000 0.000 0.272 198 L C -1.428 175.408 176.870 -0.057 0.000 1.182 198 L CA -1.554 53.254 54.840 -0.053 0.000 0.858 198 L CB -0.252 41.808 42.059 0.001 0.000 1.120 198 L HN 0.363 nan 8.230 nan 0.000 0.474 199 P HA 0.077 nan 4.420 nan 0.000 0.274 199 P C -1.223 176.069 177.300 -0.013 0.000 1.246 199 P CA -0.618 62.458 63.100 -0.039 0.000 0.795 199 P CB 0.676 32.358 31.700 -0.030 0.000 1.006 200 Q N 0.192 119.982 119.800 -0.017 0.000 2.441 200 Q HA 0.391 4.730 4.340 -0.000 0.000 0.234 200 Q C -0.050 175.930 176.000 -0.033 0.000 1.078 200 Q CA -0.300 55.484 55.803 -0.031 0.000 0.907 200 Q CB 0.581 29.283 28.738 -0.061 0.000 1.269 200 Q HN 0.473 nan 8.270 nan 0.000 0.502 201 A N 1.042 123.847 122.820 -0.025 0.000 2.524 201 A HA 0.428 4.748 4.320 -0.000 0.000 0.250 201 A C 1.284 178.792 177.584 -0.127 0.000 1.078 201 A CA 0.934 52.941 52.037 -0.050 0.000 0.761 201 A CB -0.158 18.809 19.000 -0.055 0.000 1.012 201 A HN 0.933 nan 8.150 nan 0.000 0.500 202 G N 1.050 109.795 108.800 -0.091 0.000 2.195 202 G HA2 0.026 3.986 3.960 -0.000 0.000 0.224 202 G HA3 0.026 3.986 3.960 -0.000 0.000 0.224 202 G C 1.131 175.974 174.900 -0.095 0.000 0.990 202 G CA 0.738 45.766 45.100 -0.120 0.000 0.639 202 G HN 1.994 nan 8.290 nan 0.000 0.514 203 A N -0.577 122.162 122.820 -0.134 0.000 2.234 203 A HA 0.425 4.745 4.320 -0.000 0.000 0.216 203 A C 1.504 178.783 177.584 -0.508 0.000 1.167 203 A CA 1.818 53.662 52.037 -0.321 0.000 0.698 203 A CB -0.455 18.290 19.000 -0.424 0.000 0.779 203 A HN 0.800 nan 8.150 nan 0.000 0.475 204 F N -1.649 118.278 119.950 -0.039 0.000 2.688 204 F HA 0.391 4.918 4.527 -0.000 0.000 0.310 204 F C 1.639 177.423 175.800 -0.028 0.000 1.098 204 F CA 0.246 58.229 58.000 -0.028 0.000 1.228 204 F CB 0.347 39.334 39.000 -0.022 0.000 1.042 204 F HN 0.271 nan 8.300 nan 0.000 0.557 205 G N 0.892 109.736 108.800 0.073 0.000 2.153 205 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.252 205 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.252 205 G C 0.292 175.236 174.900 0.073 0.000 0.994 205 G CA 0.450 45.581 45.100 0.051 0.000 0.698 205 G HN 0.402 nan 8.290 nan 0.000 0.521 206 E N 0.884 121.126 120.200 0.070 0.000 2.345 206 E HA 0.400 4.750 4.350 -0.000 0.000 0.259 206 E C 0.070 176.632 176.600 -0.063 0.000 1.117 206 E CA -0.528 55.884 56.400 0.020 0.000 0.913 206 E CB 0.915 30.632 29.700 0.029 0.000 1.057 206 E HN 0.481 nan 8.360 nan 0.000 0.432 207 E N 0.128 120.238 120.200 -0.150 0.000 2.373 207 E HA 0.274 4.624 4.350 -0.000 0.000 0.267 207 E C -0.717 175.791 176.600 -0.153 0.000 1.032 207 E CA -0.322 55.906 56.400 -0.287 0.000 0.889 207 E CB 1.348 30.845 29.700 -0.338 0.000 0.984 207 E HN 0.253 nan 8.360 nan 0.000 0.425 208 V N 4.324 124.151 119.914 -0.145 0.000 2.531 208 V HA 0.277 4.397 4.120 -0.000 0.000 0.301 208 V C -0.073 176.130 176.094 0.182 0.000 1.034 208 V CA -0.718 61.547 62.300 -0.058 0.000 0.865 208 V CB 1.442 33.058 31.823 -0.344 0.000 0.995 208 V HN 0.571 nan 8.190 nan 0.000 0.424 209 I N 5.053 125.742 120.570 0.199 0.000 2.471 209 I HA 0.173 4.343 4.170 -0.000 0.000 0.286 209 I C 0.548 176.840 176.117 0.291 0.000 1.079 209 I CA -0.287 61.140 61.300 0.212 0.000 1.398 209 I CB 1.370 39.440 38.000 0.117 0.000 1.403 209 I HN 0.592 nan 8.210 nan 0.000 0.530 210 V N 4.691 124.740 119.914 0.225 0.000 2.872 210 V HA 0.082 4.202 4.120 -0.000 0.000 0.307 210 V C 0.887 176.945 176.094 -0.060 0.000 1.072 210 V CA -0.780 61.523 62.300 0.005 0.000 1.148 210 V CB 0.396 32.135 31.823 -0.140 0.000 0.954 210 V HN 0.995 nan 8.190 nan 0.000 0.490 211 N N 1.778 120.405 118.700 -0.121 0.000 2.710 211 N HA -0.199 4.541 4.740 -0.000 0.000 0.249 211 N C 0.894 176.257 175.510 -0.244 0.000 1.059 211 N CA 1.340 54.311 53.050 -0.131 0.000 0.720 211 N CB -1.670 36.739 38.487 -0.131 0.000 0.983 211 N HN 1.261 nan 8.380 nan 0.000 0.544 212 S N -0.978 114.667 115.700 -0.091 0.000 2.660 212 S HA 0.022 4.492 4.470 -0.000 0.000 0.227 212 S C 1.374 175.950 174.600 -0.040 0.000 0.948 212 S CA -0.144 57.998 58.200 -0.097 0.000 0.948 212 S CB 0.320 63.527 63.200 0.011 0.000 0.779 212 S HN 0.460 nan 8.310 nan 0.000 0.487 213 E N 1.188 121.385 120.200 -0.006 0.000 2.358 213 E HA -0.026 4.324 4.350 -0.000 0.000 0.195 213 E C 0.329 177.023 176.600 0.156 0.000 1.010 213 E CA 0.210 56.676 56.400 0.111 0.000 0.856 213 E CB -0.437 29.361 29.700 0.164 0.000 0.795 213 E HN 0.854 nan 8.360 nan 0.000 0.504 214 Y N 0.000 120.314 120.300 0.023 0.000 2.660 214 Y HA 0.000 4.550 4.550 -0.000 0.000 0.201 214 Y CA 0.000 58.100 58.100 -0.000 0.000 1.940 214 Y CB 0.000 38.438 38.460 -0.037 0.000 1.050 214 Y HN 0.000 nan 8.280 nan 0.000 0.758