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 2bht_1_B DATA FIRST_RESID 1 DATA SEQUENCE MSTLEQTIGN TPLVKLQRMG PDNGSEVWLK LEGNNPAGSV XDRAALSMIV DATA SEQUENCE EAEKRGRIKP GDVLIEATSG NTGIALAMIA ALKGYRMKLL MPDNXXXXRR DATA SEQUENCE AAMRAYGAEL IXXXXXXXXE GARDXXXEMA NRGEGKLLDQ FNNPDNPKAH DATA SEQUENCE YTTTGPEIWQ QTGGRITHFV SSMGTTGTIT GVSEFMREQS KPVTIVGLQP DATA SEQUENCE EEGSSIPGIR RWPTEYLPGI FNASLVDEVL DIHQRDAENT MRELAVREGI DATA SEQUENCE FCGVSSGGAV AGALRVAKAN PDAVVVAIIC DRGDRYLSTG VFGEEH 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.305 176.300 0.009 0.000 1.140 1 M CA 0.000 55.305 55.300 0.008 0.000 0.988 1 M CB 0.000 32.605 32.600 0.008 0.000 1.302 2 S N 0.111 115.817 115.700 0.010 0.000 2.745 2 S HA 0.973 5.443 4.470 -0.000 0.000 0.292 2 S C -0.519 174.089 174.600 0.014 0.000 1.133 2 S CA 0.467 58.674 58.200 0.011 0.000 0.998 2 S CB 1.839 65.046 63.200 0.012 0.000 1.087 2 S HN 1.294 nan 8.310 nan 0.000 0.551 3 T N 0.682 115.245 114.554 0.016 0.000 2.731 3 T HA 0.407 4.757 4.350 -0.000 0.000 0.300 3 T C 0.486 175.199 174.700 0.022 0.000 1.283 3 T CA -0.518 61.594 62.100 0.020 0.000 1.005 3 T CB 0.662 69.543 68.868 0.020 0.000 1.420 3 T HN 0.415 nan 8.240 nan 0.000 0.503 4 L N 1.471 122.711 121.223 0.028 0.000 2.083 4 L HA 0.136 4.476 4.340 -0.000 0.000 0.209 4 L C 2.319 179.203 176.870 0.024 0.000 1.083 4 L CA 2.080 56.939 54.840 0.032 0.000 0.752 4 L CB -0.846 41.240 42.059 0.045 0.000 0.899 4 L HN 0.773 nan 8.230 nan 0.000 0.433 5 E N -0.511 119.701 120.200 0.020 0.000 2.070 5 E HA -0.272 4.078 4.350 -0.000 0.000 0.197 5 E C 2.053 178.657 176.600 0.006 0.000 1.004 5 E CA 1.798 58.205 56.400 0.010 0.000 0.805 5 E CB -0.229 29.477 29.700 0.011 0.000 0.744 5 E HN 0.632 nan 8.360 nan 0.000 0.451 6 Q N -0.241 119.564 119.800 0.009 0.000 2.472 6 Q HA -0.032 4.308 4.340 -0.000 0.000 0.208 6 Q C 1.684 177.690 176.000 0.009 0.000 0.958 6 Q CA 1.446 57.252 55.803 0.006 0.000 0.932 6 Q CB -0.106 28.636 28.738 0.007 0.000 1.007 6 Q HN 0.355 nan 8.270 nan 0.000 0.508 7 T N -1.893 112.669 114.554 0.014 0.000 3.081 7 T HA 0.188 4.538 4.350 -0.000 0.000 0.255 7 T C 0.808 175.519 174.700 0.018 0.000 1.113 7 T CA -0.285 61.826 62.100 0.019 0.000 1.082 7 T CB -0.156 68.727 68.868 0.025 0.000 0.939 7 T HN 0.099 nan 8.240 nan 0.000 0.506 8 I N 2.512 123.088 120.570 0.011 0.000 2.416 8 I HA 0.521 4.691 4.170 -0.000 0.000 0.288 8 I C 1.312 177.430 176.117 0.001 0.000 1.051 8 I CA 0.568 61.871 61.300 0.005 0.000 1.375 8 I CB 0.306 38.302 38.000 -0.007 0.000 1.407 8 I HN 0.601 nan 8.210 nan 0.000 0.516 9 G N 5.188 113.992 108.800 0.007 0.000 2.582 9 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.222 9 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.222 9 G C 0.016 174.924 174.900 0.013 0.000 1.311 9 G CA -0.519 44.584 45.100 0.005 0.000 0.915 9 G HN 0.774 nan 8.290 nan 0.000 0.528 10 N N 0.559 119.264 118.700 0.008 0.000 2.689 10 N HA -0.194 4.546 4.740 -0.000 0.000 0.263 10 N C 0.905 176.433 175.510 0.030 0.000 0.987 10 N CA 1.909 54.967 53.050 0.014 0.000 0.782 10 N CB -0.957 37.534 38.487 0.007 0.000 0.903 10 N HN 1.492 nan 8.380 nan 0.000 0.547 11 T N -1.386 113.194 114.554 0.042 0.000 2.849 11 T HA 0.478 4.828 4.350 -0.000 0.000 0.284 11 T C -2.236 172.504 174.700 0.066 0.000 1.004 11 T CA -1.372 60.761 62.100 0.055 0.000 1.021 11 T CB 1.851 70.759 68.868 0.066 0.000 1.013 11 T HN 0.057 nan 8.240 nan 0.000 0.527 12 P HA 0.249 nan 4.420 nan 0.000 0.276 12 P C -0.799 176.568 177.300 0.111 0.000 1.230 12 P CA -0.547 62.602 63.100 0.083 0.000 0.776 12 P CB 0.663 32.407 31.700 0.074 0.000 0.888 13 L N 3.941 125.249 121.223 0.142 0.000 2.272 13 L HA 0.401 4.741 4.340 -0.000 0.000 0.289 13 L C -0.704 176.331 176.870 0.276 0.000 1.032 13 L CA -0.855 54.114 54.840 0.215 0.000 0.810 13 L CB 1.462 43.654 42.059 0.221 0.000 1.205 13 L HN 0.118 nan 8.230 nan 0.000 0.422 14 V N 5.206 125.257 119.914 0.228 0.000 2.525 14 V HA 0.289 4.409 4.120 -0.000 0.000 0.299 14 V C -0.105 175.925 176.094 -0.107 0.000 1.034 14 V CA -0.861 61.483 62.300 0.073 0.000 0.863 14 V CB 2.064 33.906 31.823 0.033 0.000 0.999 14 V HN 0.644 nan 8.190 nan 0.000 0.423 15 K N 4.070 124.171 120.400 -0.498 0.000 2.205 15 K HA 0.473 4.793 4.320 -0.000 0.000 0.279 15 K C -0.472 175.831 176.600 -0.495 0.000 1.027 15 K CA -0.727 54.981 56.287 -0.964 0.000 0.932 15 K CB 0.975 32.309 32.500 -1.942 0.000 1.032 15 K HN 0.455 nan 8.250 nan 0.000 0.466 16 L N 4.036 125.034 121.223 -0.375 0.000 2.540 16 L HA -0.072 4.268 4.340 -0.000 0.000 0.276 16 L C 1.171 177.914 176.870 -0.212 0.000 1.212 16 L CA 0.933 55.642 54.840 -0.218 0.000 0.893 16 L CB 0.808 42.774 42.059 -0.154 0.000 1.138 16 L HN 0.767 nan 8.230 nan 0.000 0.491 17 Q N 3.719 123.432 119.800 -0.144 0.000 2.317 17 Q HA 0.154 4.494 4.340 -0.000 0.000 0.220 17 Q C 0.464 176.417 176.000 -0.078 0.000 0.873 17 Q CA 0.319 56.052 55.803 -0.116 0.000 0.936 17 Q CB 0.574 29.255 28.738 -0.095 0.000 1.105 17 Q HN 0.749 nan 8.270 nan 0.000 0.520 18 R N -1.459 119.000 120.500 -0.068 0.000 2.464 18 R HA 0.272 4.612 4.340 -0.000 0.000 0.282 18 R C -0.653 175.623 176.300 -0.040 0.000 0.670 18 R CA -0.008 56.063 56.100 -0.047 0.000 0.910 18 R CB -0.320 29.958 30.300 -0.036 0.000 1.533 18 R HN -0.040 nan 8.270 nan 0.000 0.536 19 M N 0.874 120.446 119.600 -0.047 0.000 2.393 19 M HA 0.751 5.231 4.480 -0.000 0.000 0.316 19 M C -0.121 176.154 176.300 -0.042 0.000 1.087 19 M CA -0.424 54.853 55.300 -0.038 0.000 0.937 19 M CB 2.509 35.088 32.600 -0.034 0.000 1.668 19 M HN 0.357 nan 8.290 nan 0.000 0.438 20 G N 2.312 111.092 108.800 -0.033 0.000 2.347 20 G HA2 0.129 4.089 3.960 -0.000 0.000 0.477 20 G HA3 0.129 4.089 3.960 -0.000 0.000 0.477 20 G C -3.419 171.466 174.900 -0.024 0.000 1.349 20 G CA -1.227 43.855 45.100 -0.031 0.000 1.000 20 G HN 0.508 nan 8.290 nan 0.000 0.605 21 P HA 0.344 nan 4.420 nan 0.000 0.271 21 P C -0.881 176.412 177.300 -0.013 0.000 1.218 21 P CA 0.045 63.136 63.100 -0.016 0.000 0.780 21 P CB 1.303 32.993 31.700 -0.015 0.000 0.901 22 D N 1.912 122.306 120.400 -0.009 0.000 2.781 22 D HA 0.049 4.689 4.640 -0.000 0.000 0.254 22 D C 0.573 176.872 176.300 -0.001 0.000 1.213 22 D CA -0.298 53.699 54.000 -0.006 0.000 0.994 22 D CB -0.697 40.099 40.800 -0.007 0.000 1.019 22 D HN 0.235 nan 8.370 nan 0.000 0.514 23 N N 0.717 119.418 118.700 0.002 0.000 2.168 23 N HA 0.185 4.925 4.740 -0.000 0.000 0.216 23 N C 1.217 176.735 175.510 0.013 0.000 1.259 23 N CA 0.470 53.524 53.050 0.006 0.000 0.902 23 N CB 0.873 39.362 38.487 0.003 0.000 1.079 23 N HN 0.264 nan 8.380 nan 0.000 0.507 24 G N 0.077 108.887 108.800 0.017 0.000 3.302 24 G HA2 -0.105 3.855 3.960 -0.000 0.000 0.216 24 G HA3 -0.105 3.855 3.960 -0.000 0.000 0.216 24 G C -0.110 174.815 174.900 0.042 0.000 1.008 24 G CA 0.153 45.270 45.100 0.029 0.000 0.852 24 G HN 0.626 nan 8.290 nan 0.000 0.485 25 S N 0.489 116.208 115.700 0.033 0.000 2.593 25 S HA 0.607 5.077 4.470 -0.000 0.000 0.269 25 S C -0.324 174.319 174.600 0.071 0.000 1.334 25 S CA 0.076 58.304 58.200 0.046 0.000 1.015 25 S CB 1.612 64.816 63.200 0.006 0.000 0.912 25 S HN 0.409 nan 8.310 nan 0.000 0.541 26 E N 0.849 121.132 120.200 0.139 0.000 2.279 26 E HA 0.389 4.739 4.350 -0.000 0.000 0.252 26 E C -1.464 175.293 176.600 0.263 0.000 0.894 26 E CA -0.730 55.788 56.400 0.196 0.000 0.785 26 E CB 1.821 31.786 29.700 0.442 0.000 1.237 26 E HN 0.422 nan 8.360 nan 0.000 0.418 27 V N 3.219 123.166 119.914 0.056 0.000 2.408 27 V HA 0.188 4.308 4.120 -0.000 0.000 0.267 27 V C -0.802 175.265 176.094 -0.044 0.000 1.047 27 V CA -0.333 62.009 62.300 0.071 0.000 0.937 27 V CB -0.179 31.641 31.823 -0.005 0.000 0.999 27 V HN 0.593 nan 8.190 nan 0.000 0.472 28 W N 5.746 127.058 121.300 0.020 0.000 2.532 28 W HA 0.733 5.393 4.660 -0.000 0.000 0.321 28 W C -0.537 176.002 176.519 0.033 0.000 1.037 28 W CA -0.553 56.810 57.345 0.030 0.000 1.220 28 W CB 1.283 30.769 29.460 0.043 0.000 1.361 28 W HN 0.350 nan 8.180 nan 0.000 0.468 29 L N 2.990 124.326 121.223 0.189 0.000 2.331 29 L HA 0.606 4.946 4.340 -0.000 0.000 0.275 29 L C -0.032 176.929 176.870 0.152 0.000 1.022 29 L CA -1.393 53.525 54.840 0.129 0.000 0.812 29 L CB 1.222 43.315 42.059 0.055 0.000 1.257 29 L HN 0.103 nan 8.230 nan 0.000 0.435 30 K N 2.942 123.425 120.400 0.138 0.000 2.334 30 K HA 0.411 4.731 4.320 -0.000 0.000 0.265 30 K C -0.846 175.820 176.600 0.110 0.000 1.039 30 K CA -0.150 56.223 56.287 0.143 0.000 0.920 30 K CB 0.443 33.049 32.500 0.176 0.000 1.160 30 K HN 0.570 nan 8.250 nan 0.000 0.451 31 L N 5.252 126.534 121.223 0.098 0.000 2.395 31 L HA 0.152 4.492 4.340 -0.000 0.000 0.268 31 L C 0.712 177.627 176.870 0.076 0.000 1.223 31 L CA -0.194 54.693 54.840 0.079 0.000 1.093 31 L CB 0.315 42.418 42.059 0.073 0.000 1.349 31 L HN 0.663 nan 8.230 nan 0.000 0.427 32 E N 1.873 122.120 120.200 0.078 0.000 2.427 32 E HA -0.052 4.298 4.350 -0.000 0.000 0.196 32 E C 1.980 178.620 176.600 0.067 0.000 1.028 32 E CA 0.578 57.025 56.400 0.078 0.000 0.864 32 E CB 0.394 30.149 29.700 0.092 0.000 0.813 32 E HN 0.768 nan 8.360 nan 0.000 0.514 33 G N 1.497 110.334 108.800 0.062 0.000 2.462 33 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.220 33 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.220 33 G C 1.462 176.399 174.900 0.062 0.000 1.121 33 G CA 0.388 45.525 45.100 0.061 0.000 0.758 33 G HN 0.291 nan 8.290 nan 0.000 0.559 34 N N 0.541 119.278 118.700 0.061 0.000 2.364 34 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 34 N C 0.364 175.906 175.510 0.052 0.000 1.022 34 N CA 0.014 53.098 53.050 0.057 0.000 0.883 34 N CB -0.090 38.431 38.487 0.055 0.000 0.965 34 N HN 0.245 nan 8.380 nan 0.000 0.438 35 N N 1.234 119.964 118.700 0.050 0.000 2.329 35 N HA -0.055 4.685 4.740 -0.000 0.000 0.237 35 N C -1.685 173.852 175.510 0.046 0.000 1.258 35 N CA -0.569 52.505 53.050 0.041 0.000 0.866 35 N CB 0.495 39.003 38.487 0.034 0.000 1.102 35 N HN 0.049 nan 8.380 nan 0.000 0.440 36 P HA -0.086 nan 4.420 nan 0.000 0.221 36 P C 0.427 177.777 177.300 0.083 0.000 1.145 36 P CA 1.287 64.422 63.100 0.059 0.000 0.795 36 P CB 0.233 31.964 31.700 0.052 0.000 0.775 37 A N -1.240 121.615 122.820 0.057 0.000 2.267 37 A HA 0.489 4.809 4.320 -0.000 0.000 0.213 37 A C 1.442 179.069 177.584 0.071 0.000 1.192 37 A CA 0.599 52.677 52.037 0.069 0.000 0.851 37 A CB -0.929 18.051 19.000 -0.034 0.000 0.881 37 A HN 0.206 nan 8.150 nan 0.000 0.494 38 G N -0.043 108.794 108.800 0.061 0.000 2.248 38 G HA2 0.033 3.993 3.960 -0.000 0.000 0.263 38 G HA3 0.033 3.993 3.960 -0.000 0.000 0.263 38 G C 0.075 175.010 174.900 0.058 0.000 1.082 38 G CA 0.803 45.941 45.100 0.064 0.000 0.863 38 G HN 1.972 nan 8.290 nan 0.000 0.495 39 S N -2.787 112.943 115.700 0.049 0.000 2.587 39 S HA 0.748 5.218 4.470 -0.000 0.000 0.269 39 S C 0.093 174.725 174.600 0.053 0.000 1.154 39 S CA -0.042 58.190 58.200 0.054 0.000 0.824 39 S CB 2.081 65.310 63.200 0.048 0.000 1.118 39 S HN 1.694 nan 8.310 nan 0.000 0.462 43 R N 1.469 121.942 120.500 -0.044 0.000 2.062 43 R HA 0.152 4.492 4.340 -0.000 0.000 0.231 43 R C 2.219 178.444 176.300 -0.124 0.000 1.136 43 R CA 1.662 57.710 56.100 -0.087 0.000 0.948 43 R CB -0.262 29.972 30.300 -0.111 0.000 0.845 43 R HN 0.108 nan 8.270 nan 0.000 0.430 44 A N 1.727 124.471 122.820 -0.128 0.000 1.858 44 A HA -0.140 4.180 4.320 -0.000 0.000 0.216 44 A C 2.475 180.003 177.584 -0.092 0.000 1.190 44 A CA 1.781 53.748 52.037 -0.117 0.000 0.617 44 A CB -0.919 18.045 19.000 -0.061 0.000 0.827 44 A HN 0.407 nan 8.150 nan 0.000 0.443 45 A N -0.250 122.520 122.820 -0.083 0.000 1.869 45 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 45 A C 2.244 179.770 177.584 -0.098 0.000 1.203 45 A CA 2.075 54.057 52.037 -0.091 0.000 0.638 45 A CB -0.887 18.057 19.000 -0.093 0.000 0.831 45 A HN 0.992 nan 8.150 nan 0.000 0.450 46 L N -0.007 121.164 121.223 -0.086 0.000 2.046 46 L HA -0.116 4.224 4.340 -0.000 0.000 0.208 46 L C 2.637 179.459 176.870 -0.081 0.000 1.077 46 L CA 2.678 57.471 54.840 -0.078 0.000 0.747 46 L CB -0.590 41.434 42.059 -0.058 0.000 0.896 46 L HN 0.491 nan 8.230 nan 0.000 0.432 47 S N -0.217 115.434 115.700 -0.082 0.000 2.363 47 S HA -0.369 4.101 4.470 -0.000 0.000 0.218 47 S C 2.178 176.732 174.600 -0.077 0.000 1.035 47 S CA 2.014 60.169 58.200 -0.076 0.000 1.043 47 S CB -0.679 62.468 63.200 -0.087 0.000 0.986 47 S HN 0.551 nan 8.310 nan 0.000 0.423 48 M N 0.504 120.056 119.600 -0.081 0.000 2.221 48 M HA -0.236 4.244 4.480 -0.000 0.000 0.247 48 M C 1.955 178.191 176.300 -0.107 0.000 1.077 48 M CA 2.545 57.795 55.300 -0.083 0.000 1.064 48 M CB -0.465 32.083 32.600 -0.087 0.000 1.325 48 M HN 0.556 nan 8.290 nan 0.000 0.405 49 I N -1.818 118.668 120.570 -0.140 0.000 2.296 49 I HA -0.217 3.953 4.170 -0.000 0.000 0.242 49 I C 2.106 178.128 176.117 -0.159 0.000 1.087 49 I CA 0.700 61.871 61.300 -0.215 0.000 1.393 49 I CB -0.254 37.566 38.000 -0.300 0.000 1.093 49 I HN 0.109 nan 8.210 nan 0.000 0.421 50 V N 0.784 120.638 119.914 -0.101 0.000 2.332 50 V HA -0.263 3.857 4.120 -0.000 0.000 0.248 50 V C 2.344 178.417 176.094 -0.035 0.000 1.055 50 V CA 1.745 64.015 62.300 -0.050 0.000 1.038 50 V CB -0.565 31.237 31.823 -0.035 0.000 0.651 50 V HN 0.397 nan 8.190 nan 0.000 0.450 51 E N 0.005 120.179 120.200 -0.043 0.000 2.427 51 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 51 E C 1.717 178.301 176.600 -0.027 0.000 1.028 51 E CA 0.844 57.227 56.400 -0.028 0.000 0.864 51 E CB -0.207 29.476 29.700 -0.028 0.000 0.813 51 E HN 0.553 nan 8.360 nan 0.000 0.514 52 A N 0.926 123.719 122.820 -0.045 0.000 2.543 52 A HA 0.091 4.411 4.320 -0.000 0.000 0.258 52 A C 0.984 178.563 177.584 -0.008 0.000 1.391 52 A CA 0.207 52.222 52.037 -0.037 0.000 1.066 52 A CB -0.204 18.754 19.000 -0.069 0.000 0.972 52 A HN 0.083 nan 8.150 nan 0.000 0.560 53 E N -1.561 118.643 120.200 0.007 0.000 2.820 53 E HA 0.015 4.365 4.350 -0.000 0.000 0.210 53 E C 1.447 178.060 176.600 0.023 0.000 1.005 53 E CA -0.349 56.072 56.400 0.034 0.000 1.678 53 E CB -0.021 29.713 29.700 0.057 0.000 2.013 53 E HN 0.194 nan 8.360 nan 0.000 1.011 54 K N 1.864 122.272 120.400 0.012 0.000 2.089 54 K HA -0.123 4.197 4.320 -0.000 0.000 0.210 54 K C 0.609 177.214 176.600 0.008 0.000 1.048 54 K CA 1.249 57.541 56.287 0.009 0.000 0.926 54 K CB 0.031 32.533 32.500 0.003 0.000 0.714 54 K HN 0.077 nan 8.250 nan 0.000 0.448 55 R N 0.675 121.178 120.500 0.006 0.000 2.369 55 R HA 0.291 4.631 4.340 -0.000 0.000 0.310 55 R C -0.017 176.291 176.300 0.012 0.000 1.141 55 R CA -0.234 55.870 56.100 0.007 0.000 1.116 55 R CB -0.198 30.103 30.300 0.001 0.000 1.135 55 R HN -0.013 nan 8.270 nan 0.000 0.529 56 G N 2.994 111.805 108.800 0.018 0.000 2.151 56 G HA2 -0.070 3.890 3.960 -0.000 0.000 0.269 56 G HA3 -0.070 3.890 3.960 -0.000 0.000 0.269 56 G C 0.454 175.370 174.900 0.028 0.000 1.069 56 G CA -0.372 44.744 45.100 0.027 0.000 1.080 56 G HN 0.598 nan 8.290 nan 0.000 0.405 57 R N 1.779 122.301 120.500 0.037 0.000 2.612 57 R HA 0.156 4.496 4.340 -0.000 0.000 0.260 57 R C 0.739 177.075 176.300 0.061 0.000 0.943 57 R CA 0.133 56.254 56.100 0.036 0.000 1.036 57 R CB 0.526 30.837 30.300 0.018 0.000 1.520 57 R HN 0.711 nan 8.270 nan 0.000 0.563 58 I N -1.483 119.148 120.570 0.103 0.000 2.730 58 I HA 0.536 4.706 4.170 -0.000 0.000 0.298 58 I C -1.119 175.161 176.117 0.272 0.000 1.089 58 I CA -1.064 60.359 61.300 0.205 0.000 1.041 58 I CB 2.614 40.749 38.000 0.225 0.000 1.235 58 I HN -0.322 nan 8.210 nan 0.000 0.423 59 K N 4.383 124.908 120.400 0.208 0.000 2.221 59 K HA 0.445 4.765 4.320 -0.000 0.000 0.258 59 K C -2.581 173.778 176.600 -0.401 0.000 0.944 59 K CA -1.691 54.587 56.287 -0.015 0.000 0.823 59 K CB 2.019 34.503 32.500 -0.027 0.000 1.113 59 K HN 0.342 nan 8.250 nan 0.000 0.431 60 P HA -0.034 nan 4.420 nan 0.000 0.240 60 P C 0.263 177.315 177.300 -0.412 0.000 1.594 60 P CA 0.706 63.305 63.100 -0.835 0.000 1.184 60 P CB -0.167 31.262 31.700 -0.451 0.000 1.915 61 G N 0.764 109.362 108.800 -0.338 0.000 3.655 61 G HA2 -0.122 3.838 3.960 -0.000 0.000 0.219 61 G HA3 -0.122 3.838 3.960 -0.000 0.000 0.219 61 G C -0.061 174.810 174.900 -0.050 0.000 0.933 61 G CA -0.441 44.578 45.100 -0.135 0.000 0.856 61 G HN 0.337 nan 8.290 nan 0.000 0.523 62 D N 1.732 122.118 120.400 -0.023 0.000 2.472 62 D HA 0.299 4.939 4.640 -0.000 0.000 0.237 62 D C 0.997 177.375 176.300 0.130 0.000 1.141 62 D CA 0.667 54.720 54.000 0.089 0.000 0.875 62 D CB 1.667 42.585 40.800 0.196 0.000 1.192 62 D HN 0.345 nan 8.370 nan 0.000 0.450 63 V N 2.685 122.654 119.914 0.092 0.000 2.408 63 V HA 0.329 4.449 4.120 -0.000 0.000 0.267 63 V C 0.348 176.491 176.094 0.082 0.000 1.047 63 V CA -0.645 61.704 62.300 0.082 0.000 0.937 63 V CB 0.394 32.248 31.823 0.052 0.000 0.999 63 V HN 0.255 nan 8.190 nan 0.000 0.472 64 L N 5.851 127.124 121.223 0.083 0.000 2.334 64 L HA 0.662 5.002 4.340 -0.000 0.000 0.275 64 L C -0.155 176.732 176.870 0.028 0.000 1.036 64 L CA -0.375 54.489 54.840 0.041 0.000 0.807 64 L CB 1.672 43.733 42.059 0.004 0.000 1.231 64 L HN 0.542 nan 8.230 nan 0.000 0.438 65 I N 1.832 122.413 120.570 0.018 0.000 2.646 65 I HA 0.546 4.716 4.170 -0.000 0.000 0.299 65 I C -0.523 175.604 176.117 0.017 0.000 1.036 65 I CA -0.601 60.712 61.300 0.022 0.000 1.074 65 I CB 2.092 40.110 38.000 0.029 0.000 1.258 65 I HN 0.497 nan 8.210 nan 0.000 0.430 66 E N 3.513 123.727 120.200 0.024 0.000 2.406 66 E HA 0.339 4.689 4.350 -0.000 0.000 0.297 66 E C -1.356 175.272 176.600 0.046 0.000 0.917 66 E CA -0.601 55.819 56.400 0.033 0.000 0.795 66 E CB 2.216 31.922 29.700 0.010 0.000 1.285 66 E HN 0.679 nan 8.360 nan 0.000 0.400 67 A N 3.444 126.306 122.820 0.071 0.000 2.915 67 A HA 0.493 4.813 4.320 -0.000 0.000 0.292 67 A C 0.035 177.678 177.584 0.098 0.000 1.632 67 A CA 0.235 52.318 52.037 0.077 0.000 1.337 67 A CB -0.410 18.640 19.000 0.083 0.000 1.111 67 A HN 0.357 nan 8.150 nan 0.000 0.569 68 T N -0.052 114.544 114.554 0.070 0.000 2.858 68 T HA 0.595 4.945 4.350 -0.000 0.000 0.285 68 T C 0.989 175.716 174.700 0.045 0.000 1.052 68 T CA 0.112 62.253 62.100 0.069 0.000 1.009 68 T CB 1.754 70.646 68.868 0.041 0.000 1.241 68 T HN 0.723 nan 8.240 nan 0.000 0.542 69 S N -1.641 114.081 115.700 0.038 0.000 2.820 69 S HA 0.453 4.923 4.470 -0.000 0.000 0.265 69 S C 0.589 175.195 174.600 0.010 0.000 1.043 69 S CA 0.471 58.686 58.200 0.024 0.000 1.245 69 S CB 0.129 63.344 63.200 0.025 0.000 1.187 69 S HN 0.985 nan 8.310 nan 0.000 0.673 70 G N 1.744 110.548 108.800 0.008 0.000 3.366 70 G HA2 0.298 4.257 3.960 -0.000 0.000 0.179 70 G HA3 0.298 4.257 3.960 -0.000 0.000 0.179 70 G C 0.194 175.088 174.900 -0.010 0.000 1.143 70 G CA 0.032 45.128 45.100 -0.007 0.000 0.810 70 G HN 0.177 nan 8.290 nan 0.000 0.697 71 N N 0.386 119.082 118.700 -0.006 0.000 2.084 71 N HA -0.090 4.650 4.740 -0.000 0.000 0.190 71 N C 2.306 177.800 175.510 -0.026 0.000 1.030 71 N CA 1.875 54.920 53.050 -0.008 0.000 0.849 71 N CB -0.644 37.852 38.487 0.015 0.000 1.012 71 N HN 0.359 nan 8.380 nan 0.000 0.423 72 T N 0.399 114.939 114.554 -0.024 0.000 2.665 72 T HA -0.123 4.227 4.350 -0.000 0.000 0.268 72 T C 1.880 176.548 174.700 -0.053 0.000 1.035 72 T CA 1.567 63.639 62.100 -0.046 0.000 1.151 72 T CB -0.798 68.035 68.868 -0.058 0.000 0.862 72 T HN 0.434 nan 8.240 nan 0.000 0.438 73 G N 0.937 109.719 108.800 -0.032 0.000 2.475 73 G HA2 -0.177 3.783 3.960 -0.000 0.000 0.220 73 G HA3 -0.177 3.783 3.960 -0.000 0.000 0.220 73 G C 1.489 176.353 174.900 -0.060 0.000 1.125 73 G CA 0.726 45.810 45.100 -0.028 0.000 0.755 73 G HN 0.518 nan 8.290 nan 0.000 0.565 74 I N 0.990 121.517 120.570 -0.073 0.000 2.193 74 I HA -0.028 4.142 4.170 -0.000 0.000 0.240 74 I C 3.245 179.184 176.117 -0.296 0.000 1.084 74 I CA 0.942 62.158 61.300 -0.140 0.000 1.365 74 I CB -0.252 37.715 38.000 -0.055 0.000 1.064 74 I HN 0.208 nan 8.210 nan 0.000 0.410 75 A N 0.765 123.470 122.820 -0.191 0.000 1.873 75 A HA -0.149 4.171 4.320 -0.000 0.000 0.215 75 A C 2.197 179.662 177.584 -0.198 0.000 1.186 75 A CA 1.303 53.222 52.037 -0.197 0.000 0.616 75 A CB -0.803 18.131 19.000 -0.110 0.000 0.823 75 A HN 0.255 nan 8.150 nan 0.000 0.442 76 L N -0.121 121.014 121.223 -0.146 0.000 1.944 76 L HA -0.202 4.138 4.340 -0.000 0.000 0.218 76 L C 3.017 179.813 176.870 -0.124 0.000 1.075 76 L CA 2.270 57.037 54.840 -0.120 0.000 0.767 76 L CB -1.304 40.703 42.059 -0.087 0.000 0.890 76 L HN 0.426 nan 8.230 nan 0.000 0.434 77 A N -1.177 121.570 122.820 -0.122 0.000 1.915 77 A HA -0.350 3.970 4.320 -0.000 0.000 0.220 77 A C 2.342 179.801 177.584 -0.207 0.000 1.198 77 A CA 2.615 54.589 52.037 -0.104 0.000 0.647 77 A CB -0.765 18.194 19.000 -0.068 0.000 0.825 77 A HN 0.538 nan 8.150 nan 0.000 0.456 78 M N -0.978 118.330 119.600 -0.488 0.000 2.080 78 M HA -0.137 4.343 4.480 -0.000 0.000 0.260 78 M C 2.035 178.230 176.300 -0.175 0.000 1.068 78 M CA 1.970 56.897 55.300 -0.623 0.000 1.109 78 M CB -0.641 31.558 32.600 -0.668 0.000 1.342 78 M HN 0.411 nan 8.290 nan 0.000 0.405 79 I N 0.070 120.565 120.570 -0.126 0.000 2.716 79 I HA -0.118 4.052 4.170 -0.000 0.000 0.259 79 I C 2.451 178.585 176.117 0.029 0.000 1.172 79 I CA 0.829 62.102 61.300 -0.044 0.000 1.478 79 I CB -0.425 37.533 38.000 -0.070 0.000 1.104 79 I HN 0.272 nan 8.210 nan 0.000 0.439 80 A N 0.623 123.463 122.820 0.033 0.000 1.883 80 A HA -0.218 4.102 4.320 -0.000 0.000 0.217 80 A C 2.533 180.226 177.584 0.183 0.000 1.186 80 A CA 1.995 54.126 52.037 0.157 0.000 0.624 80 A CB -1.056 18.020 19.000 0.128 0.000 0.822 80 A HN 0.398 nan 8.150 nan 0.000 0.444 81 A N -0.707 122.187 122.820 0.125 0.000 1.908 81 A HA -0.075 4.245 4.320 -0.000 0.000 0.218 81 A C 2.025 179.671 177.584 0.103 0.000 1.181 81 A CA 1.749 53.857 52.037 0.118 0.000 0.627 81 A CB -0.671 18.421 19.000 0.153 0.000 0.818 81 A HN 0.479 nan 8.150 nan 0.000 0.445 82 L N -0.253 121.032 121.223 0.102 0.000 2.103 82 L HA -0.208 4.132 4.340 -0.000 0.000 0.215 82 L C 1.794 178.719 176.870 0.092 0.000 1.080 82 L CA 2.322 57.213 54.840 0.086 0.000 0.764 82 L CB -0.430 41.671 42.059 0.069 0.000 0.890 82 L HN 0.486 nan 8.230 nan 0.000 0.435 83 K N -2.129 118.359 120.400 0.147 0.000 2.402 83 K HA 0.381 4.701 4.320 -0.000 0.000 0.204 83 K C 0.993 177.599 176.600 0.010 0.000 1.056 83 K CA 0.616 57.004 56.287 0.169 0.000 1.069 83 K CB 0.782 33.524 32.500 0.403 0.000 0.888 83 K HN 0.266 nan 8.250 nan 0.000 0.546 84 G N 1.843 110.650 108.800 0.011 0.000 2.149 84 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.235 84 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.235 84 G C -0.530 174.249 174.900 -0.202 0.000 1.018 84 G CA -0.165 44.874 45.100 -0.102 0.000 0.728 84 G HN 0.247 nan 8.290 nan 0.000 0.508 85 Y N -0.317 119.990 120.300 0.011 0.000 2.334 85 Y HA 0.630 5.180 4.550 -0.000 0.000 0.328 85 Y C 1.255 177.163 175.900 0.012 0.000 1.130 85 Y CA -0.710 57.395 58.100 0.009 0.000 1.163 85 Y CB 1.022 39.484 38.460 0.003 0.000 1.207 85 Y HN 0.114 nan 8.280 nan 0.000 0.471 86 R N 2.893 123.488 120.500 0.159 0.000 2.230 86 R HA 0.342 4.682 4.340 -0.000 0.000 0.337 86 R C -0.794 175.564 176.300 0.098 0.000 1.063 86 R CA -0.408 55.752 56.100 0.099 0.000 0.935 86 R CB 0.481 30.818 30.300 0.062 0.000 1.121 86 R HN 0.559 nan 8.270 nan 0.000 0.486 87 M N 2.424 122.073 119.600 0.083 0.000 2.367 87 M HA 0.302 4.782 4.480 -0.000 0.000 0.339 87 M C -0.948 175.379 176.300 0.046 0.000 1.177 87 M CA 0.176 55.510 55.300 0.057 0.000 1.068 87 M CB 1.024 33.648 32.600 0.040 0.000 1.602 87 M HN 0.255 nan 8.290 nan 0.000 0.457 88 K N 5.098 125.521 120.400 0.037 0.000 2.443 88 K HA 0.696 5.016 4.320 -0.000 0.000 0.252 88 K C -1.677 174.941 176.600 0.030 0.000 0.933 88 K CA -0.586 55.722 56.287 0.034 0.000 0.792 88 K CB 1.788 34.308 32.500 0.034 0.000 1.185 88 K HN 0.608 nan 8.250 nan 0.000 0.425 89 L N 2.307 123.548 121.223 0.030 0.000 2.301 89 L HA 0.476 4.816 4.340 -0.000 0.000 0.264 89 L C -0.129 176.760 176.870 0.032 0.000 1.016 89 L CA -0.965 53.893 54.840 0.030 0.000 0.821 89 L CB 0.875 42.950 42.059 0.026 0.000 1.346 89 L HN 0.388 nan 8.230 nan 0.000 0.429 90 L N 0.219 121.463 121.223 0.035 0.000 3.087 90 L HA 0.496 4.836 4.340 -0.000 0.000 0.169 90 L C -0.064 176.825 176.870 0.031 0.000 1.276 90 L CA 0.778 55.638 54.840 0.035 0.000 0.865 90 L CB 0.204 42.288 42.059 0.041 0.000 1.368 90 L HN 0.592 nan 8.230 nan 0.000 0.548 91 M N -0.193 119.427 119.600 0.034 0.000 2.449 91 M HA 0.355 4.835 4.480 -0.000 0.000 0.291 91 M C -2.769 173.546 176.300 0.026 0.000 1.148 91 M CA -1.107 54.209 55.300 0.026 0.000 0.925 91 M CB 2.587 35.200 32.600 0.022 0.000 1.767 91 M HN -0.068 nan 8.290 nan 0.000 0.503 92 P HA 0.331 nan 4.420 nan 0.000 0.341 92 P C -1.215 176.089 177.300 0.006 0.000 1.297 92 P CA -0.132 62.974 63.100 0.011 0.000 0.761 92 P CB -0.125 31.578 31.700 0.005 0.000 1.574 93 D N -0.902 119.498 120.400 -0.000 0.000 2.703 93 D HA -0.187 4.453 4.640 -0.000 0.000 0.220 93 D C 0.536 176.837 176.300 0.001 0.000 1.188 93 D CA 0.330 54.329 54.000 -0.003 0.000 0.862 93 D CB -0.994 39.803 40.800 -0.005 0.000 1.223 93 D HN 0.331 nan 8.370 nan 0.000 0.524 100 R N 2.432 122.923 120.500 -0.016 0.000 2.415 100 R HA 0.187 4.527 4.340 -0.000 0.000 0.179 100 R C -0.267 176.036 176.300 0.004 0.000 1.242 100 R CA 0.712 56.801 56.100 -0.017 0.000 0.754 100 R CB 0.135 30.421 30.300 -0.023 0.000 1.411 100 R HN 0.861 nan 8.270 nan 0.000 0.368 101 A N 0.596 123.419 122.820 0.005 0.000 2.235 101 A HA 0.226 4.546 4.320 -0.000 0.000 0.208 101 A C 1.750 179.350 177.584 0.027 0.000 1.172 101 A CA 0.999 53.044 52.037 0.014 0.000 0.786 101 A CB -0.053 18.950 19.000 0.005 0.000 0.804 101 A HN 0.572 nan 8.150 nan 0.000 0.479 102 A N -0.968 121.874 122.820 0.037 0.000 2.248 102 A HA 0.098 4.418 4.320 -0.000 0.000 0.210 102 A C 1.877 179.562 177.584 0.168 0.000 1.174 102 A CA 1.304 53.389 52.037 0.080 0.000 0.750 102 A CB -0.421 18.625 19.000 0.077 0.000 0.780 102 A HN 0.560 nan 8.150 nan 0.000 0.478 103 M N -1.713 117.959 119.600 0.120 0.000 2.398 103 M HA 0.079 4.559 4.480 -0.000 0.000 0.261 103 M C 2.201 178.593 176.300 0.154 0.000 1.125 103 M CA 0.792 56.177 55.300 0.142 0.000 1.183 103 M CB -0.029 32.614 32.600 0.071 0.000 1.322 103 M HN 0.240 nan 8.290 nan 0.000 0.467 104 R N 0.271 120.824 120.500 0.089 0.000 2.152 104 R HA -0.016 4.324 4.340 -0.000 0.000 0.232 104 R C 2.090 178.421 176.300 0.052 0.000 1.117 104 R CA 1.212 57.351 56.100 0.066 0.000 0.981 104 R CB -0.562 29.761 30.300 0.038 0.000 0.870 104 R HN 0.375 nan 8.270 nan 0.000 0.451 105 A N 0.397 123.234 122.820 0.027 0.000 1.986 105 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 105 A C 1.421 178.938 177.584 -0.112 0.000 1.171 105 A CA 1.263 53.258 52.037 -0.069 0.000 0.640 105 A CB -0.531 18.384 19.000 -0.142 0.000 0.811 105 A HN 0.323 nan 8.150 nan 0.000 0.451 106 Y N -1.057 119.250 120.300 0.010 0.000 2.490 106 Y HA 0.326 4.876 4.550 -0.000 0.000 0.281 106 Y C 1.716 177.626 175.900 0.017 0.000 1.174 106 Y CA 0.473 58.582 58.100 0.014 0.000 1.295 106 Y CB 0.138 38.607 38.460 0.015 0.000 1.062 106 Y HN 0.472 nan 8.280 nan 0.000 0.522 107 G N -0.458 108.421 108.800 0.131 0.000 2.141 107 G HA2 -0.045 3.915 3.960 -0.000 0.000 0.195 107 G HA3 -0.045 3.915 3.960 -0.000 0.000 0.195 107 G C 0.250 175.197 174.900 0.079 0.000 1.012 107 G CA -0.160 44.990 45.100 0.083 0.000 0.696 107 G HN 0.569 nan 8.290 nan 0.000 0.508 108 A N -0.692 122.178 122.820 0.084 0.000 2.450 108 A HA 0.901 5.221 4.320 -0.000 0.000 0.281 108 A C 0.347 177.960 177.584 0.049 0.000 1.372 108 A CA 0.210 52.286 52.037 0.066 0.000 0.886 108 A CB 0.777 19.817 19.000 0.067 0.000 1.462 108 A HN 0.588 nan 8.150 nan 0.000 0.514 109 E N -1.442 118.783 120.200 0.041 0.000 2.221 109 E HA 0.456 4.806 4.350 -0.000 0.000 0.268 109 E C 0.611 177.229 176.600 0.031 0.000 0.933 109 E CA -0.813 55.607 56.400 0.033 0.000 0.809 109 E CB 0.829 30.547 29.700 0.031 0.000 1.190 109 E HN 0.498 nan 8.360 nan 0.000 0.406 110 L N 2.505 123.744 121.223 0.026 0.000 1.938 110 L HA -0.095 4.245 4.340 -0.000 0.000 0.244 110 L C 1.112 177.997 176.870 0.024 0.000 1.070 110 L CA 1.213 56.067 54.840 0.023 0.000 0.916 110 L CB -1.414 40.656 42.059 0.019 0.000 0.927 110 L HN 0.478 nan 8.230 nan 0.000 0.437 121 G N -0.053 108.760 108.800 0.021 0.000 2.882 121 G HA2 0.159 4.119 3.960 -0.000 0.000 0.206 121 G HA3 0.159 4.119 3.960 -0.000 0.000 0.206 121 G C 1.078 175.989 174.900 0.018 0.000 1.155 121 G CA 0.623 45.734 45.100 0.018 0.000 0.800 121 G HN 0.623 nan 8.290 nan 0.000 0.524 122 A N 0.983 123.816 122.820 0.023 0.000 1.848 122 A HA -0.085 4.235 4.320 -0.000 0.000 0.217 122 A C 1.862 179.450 177.584 0.007 0.000 1.220 122 A CA 1.448 53.496 52.037 0.018 0.000 0.645 122 A CB -0.374 18.640 19.000 0.024 0.000 0.842 122 A HN 0.348 nan 8.150 nan 0.000 0.451 123 R N 0.186 120.691 120.500 0.010 0.000 3.084 123 R HA -0.147 4.193 4.340 -0.000 0.000 0.258 123 R C -1.429 174.868 176.300 -0.005 0.000 0.914 123 R CA 1.111 57.216 56.100 0.007 0.000 0.646 123 R CB -1.730 28.575 30.300 0.008 0.000 1.330 123 R HN 0.746 nan 8.270 nan 0.000 0.465 129 M N 1.014 120.630 119.600 0.027 0.000 2.312 129 M HA 0.571 5.051 4.480 -0.000 0.000 0.172 129 M C -0.846 175.470 176.300 0.027 0.000 2.078 129 M CA 0.523 55.838 55.300 0.025 0.000 1.133 129 M CB 0.930 33.543 32.600 0.021 0.000 1.454 129 M HN 0.484 nan 8.290 nan 0.000 0.625 130 A N 0.857 123.692 122.820 0.026 0.000 2.606 130 A HA 0.539 4.859 4.320 -0.000 0.000 0.293 130 A C -0.134 177.466 177.584 0.025 0.000 1.082 130 A CA -0.293 51.759 52.037 0.026 0.000 0.685 130 A CB 0.722 19.735 19.000 0.022 0.000 1.284 130 A HN 0.589 nan 8.150 nan 0.000 0.408 131 N N 1.365 120.080 118.700 0.025 0.000 2.003 131 N HA -0.222 4.518 4.740 -0.000 0.000 0.195 131 N C 1.287 176.810 175.510 0.021 0.000 1.083 131 N CA 1.898 54.962 53.050 0.024 0.000 0.875 131 N CB -0.689 37.811 38.487 0.022 0.000 1.067 131 N HN 0.712 nan 8.380 nan 0.000 0.428 132 R N 0.482 120.994 120.500 0.019 0.000 2.170 132 R HA -0.045 4.295 4.340 -0.000 0.000 0.242 132 R C 2.272 178.582 176.300 0.017 0.000 1.145 132 R CA 1.596 57.707 56.100 0.017 0.000 0.984 132 R CB -0.992 29.317 30.300 0.014 0.000 0.869 132 R HN 0.550 nan 8.270 nan 0.000 0.455 133 G N 0.380 109.191 108.800 0.018 0.000 2.553 133 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.218 133 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.218 133 G C 0.063 174.974 174.900 0.019 0.000 1.195 133 G CA 1.338 46.449 45.100 0.017 0.000 0.779 133 G HN 0.576 nan 8.290 nan 0.000 0.577 134 E N -1.225 118.988 120.200 0.021 0.000 2.829 134 E HA 0.467 4.817 4.350 -0.000 0.000 0.350 134 E C -0.123 176.494 176.600 0.027 0.000 1.119 134 E CA -0.320 56.094 56.400 0.023 0.000 0.764 134 E CB 0.298 30.011 29.700 0.022 0.000 1.576 134 E HN 1.198 nan 8.360 nan 0.000 0.379 135 G N 2.156 110.973 108.800 0.029 0.000 2.690 135 G HA2 -0.174 3.786 3.960 -0.000 0.000 0.686 135 G HA3 -0.174 3.786 3.960 -0.000 0.000 0.686 135 G C -1.098 173.820 174.900 0.030 0.000 1.277 135 G CA -1.015 44.105 45.100 0.034 0.000 0.799 135 G HN 0.284 nan 8.290 nan 0.000 0.613 136 K N 0.519 120.937 120.400 0.030 0.000 2.267 136 K HA 0.542 4.862 4.320 -0.000 0.000 0.282 136 K C 0.670 177.279 176.600 0.015 0.000 1.078 136 K CA -0.529 55.771 56.287 0.022 0.000 0.903 136 K CB 1.233 33.745 32.500 0.020 0.000 1.111 136 K HN 0.844 nan 8.250 nan 0.000 0.475 137 L N 2.367 123.601 121.223 0.019 0.000 2.439 137 L HA 0.200 4.540 4.340 -0.000 0.000 0.269 137 L C 0.188 177.064 176.870 0.011 0.000 1.179 137 L CA 0.267 55.118 54.840 0.020 0.000 0.828 137 L CB 0.487 42.567 42.059 0.034 0.000 1.106 137 L HN 0.750 nan 8.230 nan 0.000 0.467 138 L N 0.646 121.872 121.223 0.004 0.000 2.416 138 L HA 0.109 4.449 4.340 -0.000 0.000 0.216 138 L C 0.193 177.063 176.870 0.000 0.000 1.098 138 L CA 0.343 55.175 54.840 -0.014 0.000 0.840 138 L CB -0.161 41.874 42.059 -0.041 0.000 0.981 138 L HN 0.911 nan 8.230 nan 0.000 0.462 139 D N 0.929 121.349 120.400 0.032 0.000 2.746 139 D HA -0.245 4.395 4.640 -0.000 0.000 0.241 139 D C 1.358 177.680 176.300 0.037 0.000 1.140 139 D CA 0.940 54.982 54.000 0.070 0.000 0.707 139 D CB -0.264 40.572 40.800 0.061 0.000 1.034 139 D HN 0.606 nan 8.370 nan 0.000 0.423 140 Q N -0.864 118.911 119.800 -0.040 0.000 2.291 140 Q HA -0.153 4.187 4.340 -0.000 0.000 0.206 140 Q C 1.574 177.477 176.000 -0.162 0.000 0.976 140 Q CA 1.148 56.860 55.803 -0.153 0.000 0.875 140 Q CB -0.242 28.321 28.738 -0.291 0.000 0.927 140 Q HN 0.450 nan 8.270 nan 0.000 0.450 141 F N 0.589 120.598 119.950 0.098 0.000 2.780 141 F HA 0.191 4.718 4.527 -0.000 0.000 0.299 141 F C 0.783 176.596 175.800 0.021 0.000 1.146 141 F CA 0.640 58.708 58.000 0.114 0.000 1.428 141 F CB 0.296 39.423 39.000 0.212 0.000 1.115 141 F HN 0.230 nan 8.300 nan 0.000 0.583 142 N N -2.177 116.605 118.700 0.138 0.000 2.324 142 N HA -0.027 4.713 4.740 -0.000 0.000 0.235 142 N C 0.133 175.660 175.510 0.028 0.000 1.162 142 N CA -0.220 52.862 53.050 0.055 0.000 0.834 142 N CB 0.020 38.524 38.487 0.029 0.000 1.354 142 N HN -0.146 nan 8.380 nan 0.000 0.471 143 N N 3.022 121.736 118.700 0.024 0.000 2.374 143 N HA 0.011 4.751 4.740 -0.000 0.000 0.269 143 N C -1.891 173.621 175.510 0.003 0.000 1.310 143 N CA -1.022 52.030 53.050 0.003 0.000 0.877 143 N CB 0.881 39.362 38.487 -0.011 0.000 1.096 143 N HN 0.057 nan 8.380 nan 0.000 0.484 144 P HA -0.044 nan 4.420 nan 0.000 0.225 144 P C 0.261 177.560 177.300 -0.002 0.000 1.148 144 P CA 0.851 63.949 63.100 -0.004 0.000 0.779 144 P CB 0.334 32.023 31.700 -0.018 0.000 0.780 145 D N -1.444 118.950 120.400 -0.011 0.000 2.371 145 D HA -0.092 4.548 4.640 -0.000 0.000 0.221 145 D C 1.698 177.981 176.300 -0.027 0.000 0.986 145 D CA 0.357 54.345 54.000 -0.020 0.000 0.899 145 D CB -0.527 40.253 40.800 -0.033 0.000 0.902 145 D HN 0.131 nan 8.370 nan 0.000 0.530 146 N N 1.584 120.281 118.700 -0.005 0.000 2.006 146 N HA -0.107 4.633 4.740 -0.000 0.000 0.196 146 N C -1.147 174.406 175.510 0.072 0.000 1.057 146 N CA 1.337 54.400 53.050 0.023 0.000 0.853 146 N CB -0.843 37.676 38.487 0.053 0.000 1.051 146 N HN 0.086 nan 8.380 nan 0.000 0.423 147 P HA -0.038 nan 4.420 nan 0.000 0.229 147 P C 1.230 178.634 177.300 0.174 0.000 1.160 147 P CA 0.929 64.218 63.100 0.315 0.000 0.777 147 P CB -0.013 31.793 31.700 0.175 0.000 0.814 148 K N 0.604 121.044 120.400 0.068 0.000 2.074 148 K HA -0.176 4.144 4.320 -0.000 0.000 0.209 148 K C 2.101 178.724 176.600 0.038 0.000 1.048 148 K CA 1.615 57.949 56.287 0.078 0.000 0.926 148 K CB -0.564 31.955 32.500 0.031 0.000 0.713 148 K HN -0.026 nan 8.250 nan 0.000 0.444 149 A N 1.396 124.147 122.820 -0.116 0.000 1.873 149 A HA -0.230 4.090 4.320 -0.000 0.000 0.218 149 A C 1.891 179.333 177.584 -0.236 0.000 1.193 149 A CA 1.850 53.742 52.037 -0.242 0.000 0.629 149 A CB -0.945 17.801 19.000 -0.422 0.000 0.826 149 A HN 0.433 nan 8.150 nan 0.000 0.447 150 H N -3.033 116.056 119.070 0.031 0.000 2.389 150 H HA -0.127 4.429 4.556 -0.000 0.000 0.299 150 H C 2.031 177.364 175.328 0.009 0.000 1.081 150 H CA 1.792 57.846 56.048 0.009 0.000 1.345 150 H CB -0.656 29.121 29.762 0.025 0.000 1.393 150 H HN 0.664 nan 8.280 nan 0.000 0.520 151 Y N 1.775 122.104 120.300 0.049 0.000 2.274 151 Y HA -0.200 4.350 4.550 -0.000 0.000 0.290 151 Y C 2.769 178.638 175.900 -0.051 0.000 1.145 151 Y CA 1.738 59.854 58.100 0.027 0.000 1.203 151 Y CB -0.175 38.311 38.460 0.043 0.000 0.984 151 Y HN 0.131 nan 8.280 nan 0.000 0.533 152 T N -2.417 112.089 114.554 -0.080 0.000 3.044 152 T HA -0.002 4.348 4.350 -0.000 0.000 0.255 152 T C 1.578 176.149 174.700 -0.215 0.000 1.073 152 T CA 1.793 63.791 62.100 -0.170 0.000 1.125 152 T CB -0.278 68.545 68.868 -0.074 0.000 0.908 152 T HN 0.582 nan 8.240 nan 0.000 0.480 153 T N -2.414 112.027 114.554 -0.188 0.000 3.409 153 T HA 0.110 4.460 4.350 -0.000 0.000 0.242 153 T C 1.963 176.561 174.700 -0.171 0.000 1.000 153 T CA 0.844 62.844 62.100 -0.166 0.000 1.180 153 T CB -0.670 68.136 68.868 -0.104 0.000 1.210 153 T HN 0.126 nan 8.240 nan 0.000 0.373 154 T N 1.733 116.236 114.554 -0.084 0.000 2.897 154 T HA 0.093 4.443 4.350 -0.000 0.000 0.271 154 T C 1.950 176.593 174.700 -0.095 0.000 1.084 154 T CA 1.420 63.512 62.100 -0.012 0.000 1.123 154 T CB -0.842 68.119 68.868 0.154 0.000 0.865 154 T HN 0.643 nan 8.240 nan 0.000 0.496 155 G N 2.058 110.694 108.800 -0.274 0.000 2.439 155 G HA2 -0.003 3.957 3.960 -0.000 0.000 0.212 155 G HA3 -0.003 3.957 3.960 -0.000 0.000 0.212 155 G C -0.789 173.537 174.900 -0.957 0.000 1.199 155 G CA 0.135 44.924 45.100 -0.517 0.000 0.807 155 G HN 0.371 nan 8.290 nan 0.000 0.537 156 P HA -0.080 nan 4.420 nan 0.000 0.215 156 P C 1.577 178.783 177.300 -0.156 0.000 1.157 156 P CA 1.424 64.087 63.100 -0.728 0.000 0.874 156 P CB 0.024 31.439 31.700 -0.476 0.000 0.790 157 E N -0.611 119.503 120.200 -0.144 0.000 2.021 157 E HA -0.194 4.156 4.350 -0.000 0.000 0.200 157 E C 2.025 178.641 176.600 0.027 0.000 1.015 157 E CA 1.264 57.644 56.400 -0.034 0.000 0.824 157 E CB -0.734 28.951 29.700 -0.025 0.000 0.762 157 E HN 0.172 nan 8.360 nan 0.000 0.454 158 I N 0.653 121.259 120.570 0.060 0.000 2.208 158 I HA -0.295 3.875 4.170 -0.000 0.000 0.245 158 I C 2.355 178.561 176.117 0.148 0.000 1.097 158 I CA 1.134 62.502 61.300 0.113 0.000 1.363 158 I CB -0.372 37.735 38.000 0.178 0.000 1.051 158 I HN 0.417 nan 8.210 nan 0.000 0.413 159 W N 1.849 123.182 121.300 0.054 0.000 2.318 159 W HA -0.295 4.365 4.660 -0.000 0.000 0.313 159 W C 2.492 179.035 176.519 0.040 0.000 1.221 159 W CA 2.012 59.430 57.345 0.123 0.000 1.266 159 W CB -0.291 29.388 29.460 0.366 0.000 1.150 159 W HN 0.285 nan 8.180 nan 0.000 0.496 160 Q N 0.765 120.572 119.800 0.011 0.000 1.942 160 Q HA -0.278 4.062 4.340 -0.000 0.000 0.203 160 Q C 2.191 178.084 176.000 -0.179 0.000 0.987 160 Q CA 2.319 58.050 55.803 -0.120 0.000 0.844 160 Q CB -0.923 27.807 28.738 -0.013 0.000 0.911 160 Q HN 0.425 nan 8.270 nan 0.000 0.423 161 Q N 0.044 119.780 119.800 -0.107 0.000 2.217 161 Q HA -0.151 4.189 4.340 -0.000 0.000 0.209 161 Q C 1.794 177.647 176.000 -0.245 0.000 0.988 161 Q CA 2.170 57.901 55.803 -0.120 0.000 0.878 161 Q CB -0.315 28.396 28.738 -0.046 0.000 0.909 161 Q HN 0.621 nan 8.270 nan 0.000 0.424 162 T N -3.635 110.739 114.554 -0.300 0.000 3.144 162 T HA 0.314 4.664 4.350 -0.000 0.000 0.249 162 T C 1.191 175.630 174.700 -0.435 0.000 1.089 162 T CA 0.119 61.954 62.100 -0.441 0.000 0.989 162 T CB 0.257 68.909 68.868 -0.360 0.000 0.992 162 T HN 0.403 nan 8.240 nan 0.000 0.540 163 G N 1.204 109.758 108.800 -0.409 0.000 2.341 163 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 163 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 163 G C 1.094 175.626 174.900 -0.613 0.000 1.021 163 G CA 0.241 45.090 45.100 -0.419 0.000 0.905 163 G HN 1.779 nan 8.290 nan 0.000 0.508 164 G N -1.254 106.938 108.800 -1.014 0.000 2.203 164 G HA2 -0.367 3.593 3.960 -0.000 0.000 0.263 164 G HA3 -0.367 3.593 3.960 -0.000 0.000 0.263 164 G C 1.054 175.560 174.900 -0.656 0.000 1.012 164 G CA 1.203 45.298 45.100 -1.675 0.000 0.749 164 G HN 0.904 nan 8.290 nan 0.000 0.512 165 R N -0.894 119.369 120.500 -0.395 0.000 2.300 165 R HA 0.292 4.632 4.340 -0.000 0.000 0.199 165 R C 1.534 177.788 176.300 -0.077 0.000 0.920 165 R CA -0.166 55.816 56.100 -0.196 0.000 1.046 165 R CB 0.385 30.556 30.300 -0.214 0.000 0.984 165 R HN 0.590 nan 8.270 nan 0.000 0.493 166 I N 1.144 121.690 120.570 -0.040 0.000 2.775 166 I HA -0.142 4.028 4.170 -0.000 0.000 0.290 166 I C 0.528 176.739 176.117 0.156 0.000 1.203 166 I CA 1.022 62.376 61.300 0.089 0.000 1.433 166 I CB 1.127 39.232 38.000 0.176 0.000 1.354 166 I HN 0.078 nan 8.210 nan 0.000 0.579 167 T N 4.725 119.397 114.554 0.197 0.000 2.978 167 T HA 0.206 4.556 4.350 -0.000 0.000 0.248 167 T C -0.564 174.137 174.700 0.002 0.000 1.018 167 T CA 0.249 62.437 62.100 0.147 0.000 1.026 167 T CB -0.026 68.990 68.868 0.246 0.000 1.032 167 T HN 0.562 nan 8.240 nan 0.000 0.485 168 H N -0.114 119.041 119.070 0.140 0.000 2.744 168 H HA 0.529 5.085 4.556 -0.000 0.000 0.339 168 H C -1.481 173.968 175.328 0.201 0.000 1.004 168 H CA -1.372 54.765 56.048 0.149 0.000 1.257 168 H CB 0.871 30.692 29.762 0.099 0.000 1.552 168 H HN 0.129 nan 8.280 nan 0.000 0.522 169 F N 3.514 123.572 119.950 0.180 0.000 2.404 169 F HA 0.620 5.147 4.527 -0.000 0.000 0.339 169 F C -0.950 174.933 175.800 0.138 0.000 1.105 169 F CA -0.584 57.507 58.000 0.152 0.000 1.087 169 F CB 0.786 39.864 39.000 0.130 0.000 1.143 169 F HN 0.302 nan 8.300 nan 0.000 0.491 170 V N 4.528 123.917 119.914 -0.874 0.000 2.709 170 V HA 0.604 4.724 4.120 -0.000 0.000 0.308 170 V C -0.942 174.653 176.094 -0.831 0.000 1.062 170 V CA -0.650 61.294 62.300 -0.593 0.000 0.901 170 V CB 1.838 33.516 31.823 -0.243 0.000 1.003 170 V HN 0.830 nan 8.190 nan 0.000 0.425 171 S N 2.699 118.155 115.700 -0.406 0.000 2.546 171 S HA 0.543 5.013 4.470 -0.000 0.000 0.272 171 S C -0.682 173.890 174.600 -0.047 0.000 1.140 171 S CA -0.391 57.689 58.200 -0.199 0.000 0.920 171 S CB 1.968 65.191 63.200 0.039 0.000 1.083 171 S HN 0.670 nan 8.310 nan 0.000 0.476 172 S N 4.160 119.842 115.700 -0.030 0.000 2.499 172 S HA 0.406 4.876 4.470 -0.000 0.000 0.275 172 S C -0.196 174.425 174.600 0.034 0.000 1.257 172 S CA -0.195 58.001 58.200 -0.008 0.000 1.050 172 S CB 0.156 63.340 63.200 -0.027 0.000 0.937 172 S HN 0.717 nan 8.310 nan 0.000 0.490 173 M N 3.715 123.339 119.600 0.041 0.000 2.047 173 M HA 0.325 4.805 4.480 -0.000 0.000 0.342 173 M C 0.974 177.333 176.300 0.098 0.000 1.058 173 M CA -0.397 54.962 55.300 0.098 0.000 0.991 173 M CB 0.970 33.635 32.600 0.107 0.000 1.474 173 M HN 0.855 nan 8.290 nan 0.000 0.419 174 G N 0.435 109.331 108.800 0.160 0.000 2.606 174 G HA2 -0.028 3.932 3.960 -0.000 0.000 0.213 174 G HA3 -0.028 3.932 3.960 -0.000 0.000 0.213 174 G C 1.117 176.361 174.900 0.573 0.000 2.020 174 G CA 0.622 45.860 45.100 0.231 0.000 0.814 174 G HN 0.583 nan 8.290 nan 0.000 0.685 175 T N -0.811 114.018 114.554 0.458 0.000 3.113 175 T HA 0.008 4.358 4.350 -0.000 0.000 0.263 175 T C 1.690 176.617 174.700 0.379 0.000 1.143 175 T CA 2.668 65.050 62.100 0.470 0.000 1.090 175 T CB -0.814 68.038 68.868 -0.028 0.000 0.922 175 T HN 1.768 nan 8.240 nan 0.000 0.521 176 T N -3.755 110.992 114.554 0.322 0.000 6.974 176 T HA -0.225 4.125 4.350 -0.000 0.000 0.287 176 T C 1.705 176.545 174.700 0.232 0.000 2.146 176 T CA 1.477 63.751 62.100 0.290 0.000 3.451 176 T CB -2.391 66.676 68.868 0.331 0.000 1.630 176 T HN 0.814 nan 8.240 nan 0.000 1.173 177 G N 0.953 109.862 108.800 0.182 0.000 2.422 177 G HA2 -0.027 3.933 3.960 -0.000 0.000 0.218 177 G HA3 -0.027 3.933 3.960 -0.000 0.000 0.218 177 G C 1.478 176.328 174.900 -0.084 0.000 1.146 177 G CA 1.651 46.847 45.100 0.160 0.000 0.769 177 G HN 0.748 nan 8.290 nan 0.000 0.547 178 T N 1.084 115.431 114.554 -0.345 0.000 2.674 178 T HA -0.114 4.236 4.350 -0.000 0.000 0.265 178 T C 2.308 176.783 174.700 -0.375 0.000 1.039 178 T CA 1.078 62.580 62.100 -0.996 0.000 1.150 178 T CB -0.154 68.499 68.868 -0.358 0.000 0.864 178 T HN 0.208 nan 8.240 nan 0.000 0.427 179 I N 0.815 121.399 120.570 0.024 0.000 2.286 179 I HA -0.195 3.975 4.170 -0.000 0.000 0.248 179 I C 2.468 178.605 176.117 0.033 0.000 1.115 179 I CA 1.158 62.565 61.300 0.178 0.000 1.392 179 I CB -0.212 38.006 38.000 0.363 0.000 1.065 179 I HN 0.235 nan 8.210 nan 0.000 0.418 180 T N 0.014 114.600 114.554 0.055 0.000 2.674 180 T HA -0.131 4.219 4.350 -0.000 0.000 0.265 180 T C 1.748 176.453 174.700 0.008 0.000 1.039 180 T CA 1.476 63.592 62.100 0.026 0.000 1.150 180 T CB -0.897 68.002 68.868 0.051 0.000 0.864 180 T HN 0.580 nan 8.240 nan 0.000 0.427 181 G N 0.950 109.788 108.800 0.064 0.000 2.418 181 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.217 181 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.217 181 G C 1.690 176.696 174.900 0.176 0.000 1.158 181 G CA 1.001 46.203 45.100 0.171 0.000 0.771 181 G HN 0.454 nan 8.290 nan 0.000 0.545 182 V N 0.623 120.532 119.914 -0.008 0.000 2.453 182 V HA -0.127 3.993 4.120 -0.000 0.000 0.247 182 V C 2.946 178.987 176.094 -0.088 0.000 1.048 182 V CA 1.976 64.201 62.300 -0.125 0.000 1.049 182 V CB -0.224 31.224 31.823 -0.625 0.000 0.672 182 V HN 0.460 nan 8.190 nan 0.000 0.457 183 S N -0.549 115.082 115.700 -0.114 0.000 2.356 183 S HA -0.263 4.207 4.470 -0.000 0.000 0.223 183 S C 2.033 176.632 174.600 -0.003 0.000 1.032 183 S CA 1.948 60.119 58.200 -0.048 0.000 1.005 183 S CB -0.266 62.919 63.200 -0.025 0.000 0.867 183 S HN 0.683 nan 8.310 nan 0.000 0.449 184 E N -0.504 119.713 120.200 0.027 0.000 2.082 184 E HA -0.264 4.086 4.350 -0.000 0.000 0.215 184 E C 1.832 178.615 176.600 0.305 0.000 1.048 184 E CA 2.026 58.451 56.400 0.042 0.000 0.869 184 E CB -0.412 29.237 29.700 -0.086 0.000 0.773 184 E HN 0.674 nan 8.360 nan 0.000 0.466 185 F N 0.283 120.442 119.950 0.348 0.000 2.186 185 F HA -0.197 4.330 4.527 -0.000 0.000 0.299 185 F C 2.230 177.972 175.800 -0.095 0.000 1.090 185 F CA 1.174 59.229 58.000 0.092 0.000 1.307 185 F CB -0.084 38.844 39.000 -0.119 0.000 1.019 185 F HN 0.065 nan 8.300 nan 0.000 0.489 186 M N 0.546 120.081 119.600 -0.107 0.000 2.117 186 M HA -0.147 4.333 4.480 -0.000 0.000 0.262 186 M C 2.154 178.259 176.300 -0.324 0.000 1.065 186 M CA 1.389 56.529 55.300 -0.268 0.000 1.114 186 M CB -1.155 31.399 32.600 -0.076 0.000 1.361 186 M HN 0.089 nan 8.290 nan 0.000 0.408 187 R N 1.006 121.390 120.500 -0.193 0.000 2.139 187 R HA -0.178 4.162 4.340 -0.000 0.000 0.243 187 R C 1.671 177.836 176.300 -0.225 0.000 1.145 187 R CA 1.514 57.514 56.100 -0.167 0.000 0.976 187 R CB -1.368 28.866 30.300 -0.109 0.000 0.866 187 R HN 0.656 nan 8.270 nan 0.000 0.449 188 E N 0.658 120.676 120.200 -0.303 0.000 2.502 188 E HA -0.005 4.345 4.350 -0.000 0.000 0.194 188 E C 0.071 176.423 176.600 -0.413 0.000 1.062 188 E CA 0.121 56.340 56.400 -0.301 0.000 0.867 188 E CB 0.037 29.586 29.700 -0.252 0.000 0.888 188 E HN 0.060 nan 8.360 nan 0.000 0.510 189 Q N 0.682 120.154 119.800 -0.546 0.000 2.260 189 Q HA 0.218 4.558 4.340 -0.000 0.000 0.242 189 Q C 0.588 176.406 176.000 -0.303 0.000 0.932 189 Q CA -0.129 55.312 55.803 -0.604 0.000 0.891 189 Q CB 1.571 29.685 28.738 -1.039 0.000 1.222 189 Q HN 0.138 nan 8.270 nan 0.000 0.453 190 S N 0.390 115.978 115.700 -0.186 0.000 2.603 190 S HA -0.007 4.463 4.470 -0.000 0.000 0.220 190 S C 0.604 175.190 174.600 -0.024 0.000 0.967 190 S CA 0.217 58.371 58.200 -0.076 0.000 0.920 190 S CB -0.043 63.140 63.200 -0.028 0.000 0.773 190 S HN 0.479 nan 8.310 nan 0.000 0.529 191 K N 1.824 122.220 120.400 -0.007 0.000 2.295 191 K HA 0.515 4.835 4.320 -0.000 0.000 0.239 191 K C -3.244 173.354 176.600 -0.003 0.000 0.991 191 K CA -2.087 54.219 56.287 0.032 0.000 0.845 191 K CB 0.941 33.512 32.500 0.117 0.000 1.197 191 K HN -0.218 nan 8.250 nan 0.000 0.441 192 P HA 0.081 nan 4.420 nan 0.000 0.276 192 P C -1.040 176.250 177.300 -0.016 0.000 1.253 192 P CA -0.395 62.692 63.100 -0.021 0.000 0.766 192 P CB 0.856 32.543 31.700 -0.021 0.000 0.845 193 V N 3.981 123.878 119.914 -0.028 0.000 2.340 193 V HA 0.135 4.255 4.120 -0.000 0.000 0.277 193 V C 0.579 176.659 176.094 -0.024 0.000 1.017 193 V CA -0.401 61.894 62.300 -0.008 0.000 0.820 193 V CB 1.210 33.059 31.823 0.042 0.000 1.028 193 V HN 0.521 nan 8.190 nan 0.000 0.436 194 T N 5.345 119.839 114.554 -0.100 0.000 2.903 194 T HA 0.447 4.797 4.350 -0.000 0.000 0.314 194 T C -0.258 174.485 174.700 0.071 0.000 1.078 194 T CA 0.512 62.576 62.100 -0.059 0.000 1.114 194 T CB 0.611 69.377 68.868 -0.169 0.000 0.987 194 T HN 0.321 nan 8.240 nan 0.000 0.548 195 I N 2.325 122.965 120.570 0.118 0.000 2.500 195 I HA 0.337 4.507 4.170 -0.000 0.000 0.286 195 I C -0.910 175.327 176.117 0.200 0.000 1.063 195 I CA -0.393 61.040 61.300 0.222 0.000 1.062 195 I CB 1.947 40.068 38.000 0.203 0.000 1.223 195 I HN 0.336 nan 8.210 nan 0.000 0.435 196 V N 4.828 124.862 119.914 0.200 0.000 2.487 196 V HA 0.853 4.973 4.120 -0.000 0.000 0.298 196 V C 0.449 176.612 176.094 0.116 0.000 1.028 196 V CA -0.746 61.638 62.300 0.140 0.000 0.860 196 V CB 1.470 33.357 31.823 0.105 0.000 0.991 196 V HN 0.770 nan 8.190 nan 0.000 0.427 197 G N 3.650 112.533 108.800 0.138 0.000 2.389 197 G HA2 0.723 4.683 3.960 -0.000 0.000 0.317 197 G HA3 0.723 4.683 3.960 -0.000 0.000 0.317 197 G C -0.994 173.945 174.900 0.065 0.000 1.137 197 G CA -0.687 44.486 45.100 0.121 0.000 0.870 197 G HN 0.621 nan 8.290 nan 0.000 0.496 198 L N 0.929 122.172 121.223 0.033 0.000 2.322 198 L HA 0.566 4.906 4.340 -0.000 0.000 0.281 198 L C -0.008 176.860 176.870 -0.004 0.000 1.014 198 L CA -0.717 54.126 54.840 0.005 0.000 0.815 198 L CB 1.918 43.964 42.059 -0.022 0.000 1.247 198 L HN 0.724 nan 8.230 nan 0.000 0.421 199 Q N 2.767 122.561 119.800 -0.011 0.000 2.359 199 Q HA 0.614 4.954 4.340 -0.000 0.000 0.274 199 Q C -2.892 173.085 176.000 -0.038 0.000 1.074 199 Q CA -2.236 53.546 55.803 -0.035 0.000 0.810 199 Q CB 2.454 31.177 28.738 -0.025 0.000 1.342 199 Q HN 0.199 nan 8.270 nan 0.000 0.427 200 P HA -0.102 nan 4.420 nan 0.000 0.269 200 P C -0.836 176.450 177.300 -0.023 0.000 1.217 200 P CA 0.268 63.342 63.100 -0.043 0.000 0.783 200 P CB 0.504 32.161 31.700 -0.072 0.000 0.898 201 E N 0.557 120.761 120.200 0.006 0.000 2.354 201 E HA 0.078 4.428 4.350 -0.000 0.000 0.269 201 E C 0.799 177.392 176.600 -0.012 0.000 1.036 201 E CA -0.455 55.942 56.400 -0.005 0.000 0.876 201 E CB 0.539 30.232 29.700 -0.012 0.000 1.009 201 E HN 0.479 nan 8.360 nan 0.000 0.416 202 E N 1.843 122.029 120.200 -0.024 0.000 2.401 202 E HA -0.111 4.239 4.350 -0.000 0.000 0.199 202 E C 1.216 177.799 176.600 -0.029 0.000 1.023 202 E CA 0.761 57.143 56.400 -0.030 0.000 0.859 202 E CB -0.074 29.612 29.700 -0.023 0.000 0.780 202 E HN 0.744 nan 8.360 nan 0.000 0.523 203 G N -0.598 108.192 108.800 -0.017 0.000 3.159 203 G HA2 0.043 4.003 3.960 -0.000 0.000 0.232 203 G HA3 0.043 4.003 3.960 -0.000 0.000 0.232 203 G C 0.083 174.994 174.900 0.018 0.000 1.116 203 G CA -0.308 44.787 45.100 -0.008 0.000 0.767 203 G HN -0.016 nan 8.290 nan 0.000 0.547 204 S N 0.515 116.235 115.700 0.034 0.000 2.481 204 S HA 0.372 4.842 4.470 -0.000 0.000 0.276 204 S C 0.311 174.896 174.600 -0.025 0.000 1.247 204 S CA -0.095 58.135 58.200 0.049 0.000 1.053 204 S CB 1.353 64.599 63.200 0.077 0.000 0.925 204 S HN 0.135 nan 8.310 nan 0.000 0.491 205 S N 4.525 120.203 115.700 -0.037 0.000 2.415 205 S HA 0.456 4.926 4.470 -0.000 0.000 0.313 205 S C -0.374 174.184 174.600 -0.070 0.000 1.067 205 S CA -0.680 57.486 58.200 -0.056 0.000 1.099 205 S CB -0.566 62.608 63.200 -0.044 0.000 0.991 205 S HN 0.582 nan 8.310 nan 0.000 0.491 206 I N 6.815 127.337 120.570 -0.080 0.000 2.439 206 I HA 0.360 4.530 4.170 -0.000 0.000 0.283 206 I C -2.278 173.801 176.117 -0.064 0.000 1.023 206 I CA -2.537 58.714 61.300 -0.083 0.000 1.100 206 I CB 1.957 39.898 38.000 -0.097 0.000 1.238 206 I HN 0.365 nan 8.210 nan 0.000 0.445 207 P HA 0.073 nan 4.420 nan 0.000 0.264 207 P C 0.902 178.216 177.300 0.022 0.000 1.193 207 P CA 0.769 63.886 63.100 0.028 0.000 0.763 207 P CB 0.930 32.718 31.700 0.147 0.000 0.810 208 G N 2.656 111.458 108.800 0.004 0.000 2.217 208 G HA2 -0.189 3.771 3.960 -0.000 0.000 0.246 208 G HA3 -0.189 3.771 3.960 -0.000 0.000 0.246 208 G C 0.062 174.943 174.900 -0.033 0.000 0.990 208 G CA 0.225 45.331 45.100 0.011 0.000 0.627 208 G HN 0.770 nan 8.290 nan 0.000 0.522 209 I N -2.923 117.589 120.570 -0.097 0.000 2.607 209 I HA 0.871 5.041 4.170 -0.000 0.000 0.290 209 I C -0.836 175.110 176.117 -0.285 0.000 1.129 209 I CA -1.352 59.846 61.300 -0.168 0.000 1.042 209 I CB 2.250 40.183 38.000 -0.111 0.000 1.242 209 I HN 0.100 nan 8.210 nan 0.000 0.421 210 R N 4.575 124.762 120.500 -0.521 0.000 2.795 210 R HA 0.490 4.830 4.340 -0.000 0.000 0.275 210 R C -1.153 174.727 176.300 -0.700 0.000 0.981 210 R CA -0.891 54.842 56.100 -0.611 0.000 0.917 210 R CB 2.735 32.579 30.300 -0.761 0.000 1.202 210 R HN 0.894 nan 8.270 nan 0.000 0.469 211 R N 3.287 123.536 120.500 -0.418 0.000 3.956 211 R HA 0.133 4.473 4.340 -0.000 0.000 0.237 211 R C -0.565 175.660 176.300 -0.124 0.000 1.552 211 R CA -0.475 55.479 56.100 -0.243 0.000 1.529 211 R CB -0.014 30.218 30.300 -0.112 0.000 1.376 211 R HN 0.340 nan 8.270 nan 0.000 0.733 212 W N 1.546 122.796 121.300 -0.083 0.000 2.112 212 W HA 0.309 4.969 4.660 -0.000 0.000 0.349 212 W C -2.436 174.064 176.519 -0.030 0.000 1.289 212 W CA -3.106 54.202 57.345 -0.062 0.000 1.256 212 W CB -0.789 28.623 29.460 -0.080 0.000 1.148 212 W HN 0.175 nan 8.180 nan 0.000 0.590 213 P HA 0.061 nan 4.420 nan 0.000 0.252 213 P C 0.322 177.715 177.300 0.154 0.000 1.727 213 P CA -0.277 62.961 63.100 0.230 0.000 1.134 213 P CB -0.395 31.378 31.700 0.122 0.000 1.876 214 T N 0.394 115.039 114.554 0.151 0.000 2.428 214 T HA -0.195 4.155 4.350 -0.000 0.000 0.219 214 T C 0.536 175.355 174.700 0.197 0.000 1.176 214 T CA -0.251 61.929 62.100 0.135 0.000 2.917 214 T CB -0.813 68.099 68.868 0.073 0.000 0.978 214 T HN 0.213 nan 8.240 nan 0.000 0.367 215 E N 3.841 124.130 120.200 0.147 0.000 3.024 215 E HA 0.014 4.364 4.350 -0.000 0.000 0.224 215 E C -1.033 175.737 176.600 0.282 0.000 1.135 215 E CA 0.813 57.305 56.400 0.153 0.000 0.934 215 E CB -0.886 28.870 29.700 0.093 0.000 0.977 215 E HN 0.824 nan 8.360 nan 0.000 0.537 216 Y N 2.456 122.693 120.300 -0.105 0.000 2.669 216 Y HA 0.381 4.931 4.550 -0.000 0.000 0.335 216 Y C -0.469 175.245 175.900 -0.310 0.000 1.116 216 Y CA -1.708 56.160 58.100 -0.388 0.000 1.081 216 Y CB 1.041 38.877 38.460 -1.042 0.000 1.297 216 Y HN 0.186 nan 8.280 nan 0.000 0.484 217 L N 2.582 123.630 121.223 -0.291 0.000 2.360 217 L HA 0.476 4.816 4.340 -0.000 0.000 0.271 217 L C -2.325 174.122 176.870 -0.705 0.000 1.057 217 L CA -2.582 51.989 54.840 -0.450 0.000 0.803 217 L CB 0.544 42.506 42.059 -0.162 0.000 1.207 217 L HN 0.372 nan 8.230 nan 0.000 0.445 218 P HA 0.036 nan 4.420 nan 0.000 0.267 218 P C 0.835 177.994 177.300 -0.236 0.000 1.201 218 P CA 0.149 62.987 63.100 -0.436 0.000 0.775 218 P CB 0.540 32.285 31.700 0.074 0.000 0.854 219 G N 3.070 111.745 108.800 -0.208 0.000 2.469 219 G HA2 -0.243 3.717 3.960 -0.000 0.000 0.220 219 G HA3 -0.243 3.717 3.960 -0.000 0.000 0.220 219 G C 1.097 175.987 174.900 -0.016 0.000 1.136 219 G CA 0.625 45.657 45.100 -0.113 0.000 0.759 219 G HN 0.710 nan 8.290 nan 0.000 0.562 220 I N -2.028 118.571 120.570 0.049 0.000 3.646 220 I HA 0.350 4.520 4.170 -0.000 0.000 0.301 220 I C 0.398 176.584 176.117 0.114 0.000 1.276 220 I CA -0.373 60.968 61.300 0.069 0.000 1.254 220 I CB -0.760 37.294 38.000 0.090 0.000 1.020 220 I HN -0.042 nan 8.210 nan 0.000 0.473 221 F N 3.224 123.157 119.950 -0.028 0.000 2.382 221 F HA 0.495 5.022 4.527 -0.000 0.000 0.331 221 F C 0.064 175.851 175.800 -0.021 0.000 1.121 221 F CA -0.640 57.355 58.000 -0.008 0.000 1.183 221 F CB 0.700 39.692 39.000 -0.012 0.000 1.207 221 F HN 0.009 nan 8.300 nan 0.000 0.555 222 N N 3.043 121.050 118.700 -1.155 0.000 2.701 222 N HA 0.291 5.031 4.740 -0.000 0.000 0.258 222 N C 0.179 175.153 175.510 -0.894 0.000 1.262 222 N CA 0.270 52.872 53.050 -0.746 0.000 0.780 222 N CB 1.369 39.628 38.487 -0.379 0.000 1.380 222 N HN 0.732 nan 8.380 nan 0.000 0.548 223 A N 1.173 123.560 122.820 -0.723 0.000 2.032 223 A HA -0.186 4.134 4.320 -0.000 0.000 0.221 223 A C 1.886 179.353 177.584 -0.195 0.000 1.165 223 A CA 2.255 54.085 52.037 -0.345 0.000 0.645 223 A CB -0.450 18.502 19.000 -0.079 0.000 0.807 223 A HN 0.654 nan 8.150 nan 0.000 0.453 224 S N -0.578 115.005 115.700 -0.196 0.000 2.469 224 S HA 0.017 4.487 4.470 -0.000 0.000 0.238 224 S C 1.555 176.084 174.600 -0.119 0.000 0.998 224 S CA 1.217 59.340 58.200 -0.127 0.000 0.957 224 S CB -0.324 62.803 63.200 -0.121 0.000 0.764 224 S HN 0.486 nan 8.310 nan 0.000 0.514 225 L N 0.966 122.087 121.223 -0.169 0.000 2.463 225 L HA 0.256 4.596 4.340 -0.000 0.000 0.219 225 L C 0.353 177.203 176.870 -0.034 0.000 1.088 225 L CA 0.142 54.914 54.840 -0.113 0.000 0.849 225 L CB 0.241 42.213 42.059 -0.145 0.000 1.012 225 L HN 0.225 nan 8.230 nan 0.000 0.468 226 V N -0.466 119.436 119.914 -0.020 0.000 3.036 226 V HA 0.142 4.262 4.120 -0.000 0.000 0.308 226 V C 0.095 176.233 176.094 0.074 0.000 1.070 226 V CA -0.229 62.128 62.300 0.095 0.000 1.056 226 V CB 1.614 33.563 31.823 0.210 0.000 1.084 226 V HN 0.109 nan 8.190 nan 0.000 0.471 227 D N -0.143 120.317 120.400 0.099 0.000 2.486 227 D HA 0.257 4.897 4.640 -0.000 0.000 0.243 227 D C 0.172 176.522 176.300 0.083 0.000 1.146 227 D CA 0.197 54.241 54.000 0.074 0.000 0.821 227 D CB 1.063 41.902 40.800 0.066 0.000 1.201 227 D HN 0.769 nan 8.370 nan 0.000 0.525 228 E N -0.452 119.810 120.200 0.104 0.000 2.405 228 E HA 0.312 4.662 4.350 -0.000 0.000 0.283 228 E C -2.111 174.554 176.600 0.108 0.000 1.140 228 E CA -0.526 55.932 56.400 0.097 0.000 0.904 228 E CB 1.127 30.880 29.700 0.088 0.000 1.209 228 E HN -0.248 nan 8.360 nan 0.000 0.428 229 V N 3.869 123.839 119.914 0.093 0.000 2.447 229 V HA 0.382 4.502 4.120 -0.000 0.000 0.292 229 V C -0.865 175.263 176.094 0.056 0.000 1.021 229 V CA -0.633 61.717 62.300 0.083 0.000 0.850 229 V CB 0.959 32.837 31.823 0.092 0.000 1.005 229 V HN 0.500 nan 8.190 nan 0.000 0.426 230 L N 3.586 124.835 121.223 0.044 0.000 2.357 230 L HA 0.643 4.983 4.340 -0.000 0.000 0.273 230 L C 0.023 176.904 176.870 0.018 0.000 1.080 230 L CA -0.302 54.555 54.840 0.028 0.000 0.803 230 L CB 0.379 42.452 42.059 0.022 0.000 1.174 230 L HN 0.344 nan 8.230 nan 0.000 0.443 231 D N 2.821 123.229 120.400 0.014 0.000 2.280 231 D HA 0.373 5.013 4.640 -0.000 0.000 0.243 231 D C -0.163 176.144 176.300 0.012 0.000 1.129 231 D CA -0.038 53.967 54.000 0.008 0.000 0.848 231 D CB 1.339 42.143 40.800 0.006 0.000 1.107 231 D HN 0.542 nan 8.370 nan 0.000 0.471 232 I N 0.205 120.780 120.570 0.008 0.000 2.354 232 I HA 0.340 4.510 4.170 -0.000 0.000 0.292 232 I C 0.024 176.174 176.117 0.054 0.000 0.989 232 I CA -0.678 60.632 61.300 0.017 0.000 1.188 232 I CB 1.544 39.534 38.000 -0.016 0.000 1.342 232 I HN 0.284 nan 8.210 nan 0.000 0.457 233 H N 5.318 124.362 119.070 -0.043 0.000 2.679 233 H HA 0.030 4.586 4.556 -0.000 0.000 0.369 233 H C 0.766 176.060 175.328 -0.056 0.000 1.178 233 H CA 0.112 56.132 56.048 -0.046 0.000 1.419 233 H CB 1.487 31.226 29.762 -0.037 0.000 1.458 233 H HN 0.852 nan 8.280 nan 0.000 0.605 234 Q N 2.748 122.340 119.800 -0.348 0.000 2.135 234 Q HA -0.223 4.117 4.340 -0.000 0.000 0.204 234 Q C 2.349 178.057 176.000 -0.488 0.000 0.981 234 Q CA 2.100 57.667 55.803 -0.392 0.000 0.856 234 Q CB 0.050 28.603 28.738 -0.309 0.000 0.902 234 Q HN 0.756 nan 8.270 nan 0.000 0.425 235 R N -0.240 119.755 120.500 -0.842 0.000 2.115 235 R HA -0.120 4.220 4.340 -0.000 0.000 0.226 235 R C 1.018 177.185 176.300 -0.222 0.000 1.100 235 R CA 1.859 57.688 56.100 -0.451 0.000 0.980 235 R CB -0.198 29.891 30.300 -0.351 0.000 0.875 235 R HN 0.243 nan 8.270 nan 0.000 0.445 236 D N 1.518 121.814 120.400 -0.173 0.000 2.162 236 D HA 0.024 4.664 4.640 -0.000 0.000 0.203 236 D C 1.989 178.222 176.300 -0.111 0.000 0.967 236 D CA 1.135 55.081 54.000 -0.090 0.000 0.840 236 D CB -0.202 40.577 40.800 -0.035 0.000 0.972 236 D HN 0.355 nan 8.370 nan 0.000 0.482 237 A N 1.273 124.010 122.820 -0.139 0.000 1.845 237 A HA -0.245 4.075 4.320 -0.000 0.000 0.215 237 A C 2.073 179.547 177.584 -0.184 0.000 1.195 237 A CA 1.657 53.604 52.037 -0.149 0.000 0.616 237 A CB -0.762 18.144 19.000 -0.156 0.000 0.832 237 A HN 0.187 nan 8.150 nan 0.000 0.443 238 E N -0.312 119.762 120.200 -0.210 0.000 2.077 238 E HA -0.199 4.151 4.350 -0.000 0.000 0.193 238 E C 1.917 178.398 176.600 -0.198 0.000 0.989 238 E CA 1.139 57.394 56.400 -0.242 0.000 0.800 238 E CB -0.231 29.332 29.700 -0.228 0.000 0.746 238 E HN 0.518 nan 8.360 nan 0.000 0.452 239 N N 0.104 118.718 118.700 -0.143 0.000 2.084 239 N HA -0.103 4.637 4.740 -0.000 0.000 0.190 239 N C 1.851 177.315 175.510 -0.076 0.000 1.030 239 N CA 1.553 54.548 53.050 -0.092 0.000 0.849 239 N CB -0.469 37.978 38.487 -0.066 0.000 1.012 239 N HN 0.079 nan 8.380 nan 0.000 0.423 240 T N 1.491 115.995 114.554 -0.084 0.000 2.737 240 T HA -0.096 4.254 4.350 -0.000 0.000 0.265 240 T C 1.887 176.552 174.700 -0.058 0.000 1.038 240 T CA 1.067 63.130 62.100 -0.062 0.000 1.144 240 T CB -0.227 68.604 68.868 -0.063 0.000 0.866 240 T HN 0.288 nan 8.240 nan 0.000 0.434 241 M N 1.027 120.565 119.600 -0.104 0.000 2.143 241 M HA -0.233 4.247 4.480 -0.000 0.000 0.258 241 M C 2.286 178.578 176.300 -0.013 0.000 1.071 241 M CA 1.734 56.973 55.300 -0.102 0.000 1.088 241 M CB -0.207 32.236 32.600 -0.262 0.000 1.360 241 M HN 0.086 nan 8.290 nan 0.000 0.404 242 R N 0.307 120.771 120.500 -0.060 0.000 2.083 242 R HA -0.174 4.166 4.340 -0.000 0.000 0.237 242 R C 2.024 178.369 176.300 0.075 0.000 1.137 242 R CA 2.468 58.590 56.100 0.037 0.000 0.951 242 R CB -0.325 29.968 30.300 -0.011 0.000 0.851 242 R HN 0.641 nan 8.270 nan 0.000 0.434 243 E N 0.236 120.453 120.200 0.029 0.000 2.152 243 E HA -0.141 4.209 4.350 -0.000 0.000 0.192 243 E C 2.023 178.646 176.600 0.038 0.000 0.983 243 E CA 0.717 57.133 56.400 0.028 0.000 0.818 243 E CB -0.083 29.619 29.700 0.004 0.000 0.758 243 E HN 0.308 nan 8.360 nan 0.000 0.467 244 L N 0.985 122.233 121.223 0.042 0.000 2.191 244 L HA -0.164 4.176 4.340 -0.000 0.000 0.212 244 L C 2.527 179.448 176.870 0.086 0.000 1.103 244 L CA 0.865 55.734 54.840 0.047 0.000 0.769 244 L CB -0.363 41.719 42.059 0.038 0.000 0.908 244 L HN 0.173 nan 8.230 nan 0.000 0.438 245 A N -0.542 122.364 122.820 0.143 0.000 1.840 245 A HA -0.112 4.208 4.320 -0.000 0.000 0.214 245 A C 2.231 179.867 177.584 0.087 0.000 1.198 245 A CA 1.586 53.726 52.037 0.172 0.000 0.608 245 A CB -0.709 18.467 19.000 0.293 0.000 0.839 245 A HN 0.148 nan 8.150 nan 0.000 0.443 246 V N -0.433 119.526 119.914 0.075 0.000 2.591 246 V HA -0.085 4.035 4.120 -0.000 0.000 0.249 246 V C 2.520 178.627 176.094 0.021 0.000 1.053 246 V CA 1.764 64.087 62.300 0.038 0.000 1.068 246 V CB -0.670 31.177 31.823 0.040 0.000 0.689 246 V HN 0.447 nan 8.190 nan 0.000 0.462 247 R N -0.728 119.785 120.500 0.021 0.000 2.237 247 R HA 0.105 4.445 4.340 -0.000 0.000 0.195 247 R C 1.458 177.756 176.300 -0.003 0.000 0.956 247 R CA 0.508 56.611 56.100 0.005 0.000 1.029 247 R CB 0.405 30.706 30.300 0.002 0.000 0.972 247 R HN 0.481 nan 8.270 nan 0.000 0.493 248 E N -1.310 118.893 120.200 0.005 0.000 2.603 248 E HA 0.120 4.470 4.350 -0.000 0.000 0.224 248 E C 0.500 177.103 176.600 0.005 0.000 0.896 248 E CA 0.473 56.869 56.400 -0.006 0.000 1.224 248 E CB 1.612 31.305 29.700 -0.012 0.000 1.206 248 E HN 0.345 nan 8.360 nan 0.000 0.576 249 G N 2.335 111.148 108.800 0.021 0.000 2.160 249 G HA2 -0.217 3.743 3.960 -0.000 0.000 0.244 249 G HA3 -0.217 3.743 3.960 -0.000 0.000 0.244 249 G C 0.140 175.075 174.900 0.059 0.000 1.022 249 G CA 0.080 45.196 45.100 0.026 0.000 0.741 249 G HN 0.170 nan 8.290 nan 0.000 0.508 250 I N 0.567 121.185 120.570 0.082 0.000 2.359 250 I HA 0.434 4.604 4.170 -0.000 0.000 0.284 250 I C -0.425 175.809 176.117 0.195 0.000 1.018 250 I CA -1.046 60.319 61.300 0.108 0.000 1.173 250 I CB 0.874 38.909 38.000 0.060 0.000 1.326 250 I HN 0.105 nan 8.210 nan 0.000 0.462 251 F N 8.613 128.585 119.950 0.035 0.000 2.388 251 F HA 0.585 5.112 4.527 -0.000 0.000 0.358 251 F C 0.073 175.931 175.800 0.096 0.000 1.122 251 F CA -0.879 57.151 58.000 0.051 0.000 1.056 251 F CB 0.640 39.611 39.000 -0.048 0.000 1.155 251 F HN 0.618 nan 8.300 nan 0.000 0.461 252 C N 2.862 122.058 119.300 -0.173 0.000 3.323 252 C HA 0.973 5.433 4.460 -0.000 0.000 0.324 252 C C 0.457 175.297 174.990 -0.250 0.000 1.428 252 C CA -0.461 58.435 59.018 -0.204 0.000 1.368 252 C CB 1.164 28.853 27.740 -0.086 0.000 1.731 252 C HN 1.099 nan 8.230 nan 0.000 0.455 253 G N 0.089 108.667 108.800 -0.371 0.000 2.588 253 G HA2 0.477 4.437 3.960 -0.000 0.000 0.281 253 G HA3 0.477 4.437 3.960 -0.000 0.000 0.281 253 G C 0.588 175.071 174.900 -0.694 0.000 1.236 253 G CA 0.009 44.520 45.100 -0.981 0.000 0.969 253 G HN 1.080 nan 8.290 nan 0.000 0.504 254 V N 0.573 120.002 119.914 -0.809 0.000 2.591 254 V HA -0.142 3.978 4.120 -0.000 0.000 0.249 254 V C 3.180 179.108 176.094 -0.276 0.000 1.053 254 V CA 2.289 64.309 62.300 -0.467 0.000 1.068 254 V CB -0.177 31.415 31.823 -0.384 0.000 0.689 254 V HN 0.853 nan 8.190 nan 0.000 0.462 255 S N 0.193 115.765 115.700 -0.213 0.000 2.356 255 S HA -0.210 4.260 4.470 -0.000 0.000 0.223 255 S C 2.095 176.625 174.600 -0.116 0.000 1.032 255 S CA 1.824 59.949 58.200 -0.126 0.000 1.005 255 S CB -0.663 62.496 63.200 -0.068 0.000 0.867 255 S HN 0.502 nan 8.310 nan 0.000 0.449 256 S N 1.915 117.539 115.700 -0.126 0.000 2.383 256 S HA 0.004 4.474 4.470 -0.000 0.000 0.229 256 S C 2.132 176.669 174.600 -0.105 0.000 1.030 256 S CA 1.180 59.322 58.200 -0.097 0.000 1.002 256 S CB -1.340 61.807 63.200 -0.088 0.000 0.829 256 S HN 0.794 nan 8.310 nan 0.000 0.467 257 G N 1.360 110.070 108.800 -0.149 0.000 2.440 257 G HA2 -0.100 3.860 3.960 -0.000 0.000 0.218 257 G HA3 -0.100 3.860 3.960 -0.000 0.000 0.218 257 G C 1.435 176.270 174.900 -0.108 0.000 1.154 257 G CA 0.983 46.003 45.100 -0.133 0.000 0.767 257 G HN 0.572 nan 8.290 nan 0.000 0.552 258 G N 1.097 109.829 108.800 -0.114 0.000 2.418 258 G HA2 0.045 4.005 3.960 -0.000 0.000 0.217 258 G HA3 0.045 4.005 3.960 -0.000 0.000 0.217 258 G C 2.075 176.932 174.900 -0.072 0.000 1.158 258 G CA 1.527 46.574 45.100 -0.089 0.000 0.771 258 G HN 0.655 nan 8.290 nan 0.000 0.545 259 A N 0.276 123.052 122.820 -0.074 0.000 1.873 259 A HA -0.059 4.261 4.320 -0.000 0.000 0.218 259 A C 2.580 180.125 177.584 -0.065 0.000 1.193 259 A CA 2.256 54.249 52.037 -0.073 0.000 0.629 259 A CB -0.821 18.135 19.000 -0.074 0.000 0.826 259 A HN 0.340 nan 8.150 nan 0.000 0.447 260 V N -0.467 119.413 119.914 -0.057 0.000 2.667 260 V HA -0.126 3.994 4.120 -0.000 0.000 0.252 260 V C 2.916 178.983 176.094 -0.044 0.000 1.065 260 V CA 1.576 63.848 62.300 -0.046 0.000 1.083 260 V CB -1.102 30.697 31.823 -0.040 0.000 0.692 260 V HN 0.634 nan 8.190 nan 0.000 0.468 261 A N 0.789 123.580 122.820 -0.048 0.000 1.930 261 A HA -0.010 4.310 4.320 -0.000 0.000 0.217 261 A C 2.406 179.969 177.584 -0.034 0.000 1.175 261 A CA 1.718 53.731 52.037 -0.040 0.000 0.627 261 A CB -1.048 17.926 19.000 -0.044 0.000 0.815 261 A HN 0.491 nan 8.150 nan 0.000 0.443 262 G N -0.275 108.502 108.800 -0.038 0.000 2.433 262 G HA2 -0.010 3.950 3.960 -0.000 0.000 0.216 262 G HA3 -0.010 3.950 3.960 -0.000 0.000 0.216 262 G C 1.774 176.654 174.900 -0.034 0.000 1.186 262 G CA 1.446 46.527 45.100 -0.032 0.000 0.779 262 G HN 0.812 nan 8.290 nan 0.000 0.543 263 A N 0.419 123.213 122.820 -0.043 0.000 1.986 263 A HA 0.020 4.340 4.320 -0.000 0.000 0.220 263 A C 2.435 179.994 177.584 -0.043 0.000 1.171 263 A CA 1.413 53.425 52.037 -0.042 0.000 0.640 263 A CB -0.359 18.620 19.000 -0.035 0.000 0.811 263 A HN 0.386 nan 8.150 nan 0.000 0.451 264 L N -0.877 120.324 121.223 -0.037 0.000 2.072 264 L HA -0.161 4.178 4.340 -0.000 0.000 0.205 264 L C 2.832 179.682 176.870 -0.033 0.000 1.079 264 L CA 1.303 56.122 54.840 -0.035 0.000 0.752 264 L CB -0.504 41.537 42.059 -0.030 0.000 0.906 264 L HN 0.430 nan 8.230 nan 0.000 0.436 265 R N -0.417 120.067 120.500 -0.028 0.000 2.092 265 R HA -0.087 4.253 4.340 -0.000 0.000 0.231 265 R C 2.171 178.454 176.300 -0.028 0.000 1.119 265 R CA 1.074 57.162 56.100 -0.021 0.000 0.970 265 R CB -0.902 29.392 30.300 -0.010 0.000 0.864 265 R HN 0.183 nan 8.270 nan 0.000 0.440 266 V N 1.994 121.883 119.914 -0.041 0.000 2.261 266 V HA -0.252 3.868 4.120 -0.000 0.000 0.246 266 V C 2.719 178.731 176.094 -0.136 0.000 1.047 266 V CA 2.030 64.284 62.300 -0.077 0.000 1.015 266 V CB -0.864 30.906 31.823 -0.088 0.000 0.642 266 V HN 0.432 nan 8.190 nan 0.000 0.446 267 A N -0.431 122.314 122.820 -0.126 0.000 1.917 267 A HA -0.342 3.978 4.320 -0.000 0.000 0.219 267 A C 2.235 179.779 177.584 -0.066 0.000 1.182 267 A CA 2.536 54.509 52.037 -0.107 0.000 0.633 267 A CB -0.581 18.382 19.000 -0.062 0.000 0.819 267 A HN 0.521 nan 8.150 nan 0.000 0.448 268 K N -0.603 119.770 120.400 -0.045 0.000 2.103 268 K HA -0.026 4.294 4.320 -0.000 0.000 0.207 268 K C 2.062 178.650 176.600 -0.019 0.000 1.048 268 K CA 1.269 57.540 56.287 -0.026 0.000 0.930 268 K CB -0.281 32.208 32.500 -0.018 0.000 0.716 268 K HN 0.473 nan 8.250 nan 0.000 0.444 269 A N 0.483 123.289 122.820 -0.024 0.000 2.016 269 A HA 0.006 4.326 4.320 -0.000 0.000 0.217 269 A C 0.232 177.817 177.584 0.002 0.000 1.162 269 A CA 0.757 52.792 52.037 -0.004 0.000 0.662 269 A CB 0.108 19.113 19.000 0.008 0.000 0.812 269 A HN 0.199 nan 8.150 nan 0.000 0.450 270 N N -0.152 118.530 118.700 -0.029 0.000 2.804 270 N HA 0.235 4.975 4.740 -0.000 0.000 0.251 270 N C -2.593 172.910 175.510 -0.012 0.000 1.250 270 N CA -1.177 51.866 53.050 -0.012 0.000 0.820 270 N CB 1.391 39.837 38.487 -0.067 0.000 1.156 270 N HN -0.012 nan 8.380 nan 0.000 0.512 271 P HA -0.162 nan 4.420 nan 0.000 0.203 271 P C 0.191 177.505 177.300 0.023 0.000 1.087 271 P CA 1.534 64.643 63.100 0.015 0.000 0.952 271 P CB 0.188 31.902 31.700 0.023 0.000 0.758 272 D N -0.818 119.606 120.400 0.040 0.000 2.504 272 D HA 0.242 4.882 4.640 -0.000 0.000 0.243 272 D C 0.541 176.883 176.300 0.071 0.000 1.203 272 D CA 0.106 54.137 54.000 0.051 0.000 0.847 272 D CB -0.910 39.920 40.800 0.050 0.000 0.973 272 D HN 0.149 nan 8.370 nan 0.000 0.490 273 A N -0.021 122.836 122.820 0.062 0.000 2.346 273 A HA 0.401 4.721 4.320 -0.000 0.000 0.252 273 A C 0.168 177.824 177.584 0.119 0.000 1.089 273 A CA -0.392 51.702 52.037 0.095 0.000 0.797 273 A CB 0.862 19.834 19.000 -0.045 0.000 1.047 273 A HN 0.090 nan 8.150 nan 0.000 0.494 274 V N 2.057 122.077 119.914 0.176 0.000 2.325 274 V HA 0.350 4.470 4.120 -0.000 0.000 0.280 274 V C -0.473 175.754 176.094 0.222 0.000 1.016 274 V CA -0.326 62.082 62.300 0.181 0.000 0.818 274 V CB 0.846 32.720 31.823 0.085 0.000 1.019 274 V HN 0.609 nan 8.190 nan 0.000 0.434 275 V N 5.252 125.297 119.914 0.217 0.000 2.547 275 V HA 0.635 4.755 4.120 -0.000 0.000 0.299 275 V C -0.187 176.045 176.094 0.231 0.000 1.040 275 V CA -0.675 61.740 62.300 0.192 0.000 0.913 275 V CB 2.121 33.983 31.823 0.065 0.000 0.992 275 V HN 0.502 nan 8.190 nan 0.000 0.449 276 V N 2.878 122.911 119.914 0.199 0.000 2.577 276 V HA 0.838 4.958 4.120 -0.000 0.000 0.303 276 V C 0.036 176.152 176.094 0.037 0.000 1.042 276 V CA -0.444 61.974 62.300 0.197 0.000 0.872 276 V CB 1.741 33.724 31.823 0.267 0.000 0.998 276 V HN 1.069 nan 8.190 nan 0.000 0.423 277 A N 5.468 128.294 122.820 0.011 0.000 2.350 277 A HA 0.862 5.182 4.320 -0.000 0.000 0.324 277 A C -0.717 176.854 177.584 -0.022 0.000 1.118 277 A CA -0.650 51.322 52.037 -0.108 0.000 0.783 277 A CB 1.030 19.977 19.000 -0.089 0.000 1.236 277 A HN 0.620 nan 8.150 nan 0.000 0.457 278 I N 3.249 123.791 120.570 -0.047 0.000 2.396 278 I HA 0.106 4.276 4.170 -0.000 0.000 0.289 278 I C -0.155 175.978 176.117 0.027 0.000 1.056 278 I CA -0.392 60.940 61.300 0.054 0.000 1.365 278 I CB 0.681 38.749 38.000 0.112 0.000 1.407 278 I HN 0.354 nan 8.210 nan 0.000 0.509 279 I N 7.160 127.757 120.570 0.044 0.000 2.278 279 I HA 0.069 4.239 4.170 -0.000 0.000 0.296 279 I C 1.250 177.393 176.117 0.042 0.000 1.121 279 I CA -0.128 61.188 61.300 0.027 0.000 1.267 279 I CB 0.349 38.365 38.000 0.027 0.000 1.447 279 I HN 0.654 nan 8.210 nan 0.000 0.509 280 C N 3.383 122.705 119.300 0.037 0.000 2.419 280 C HA -0.066 4.394 4.460 -0.000 0.000 0.283 280 C C 0.836 175.864 174.990 0.063 0.000 1.373 280 C CA 0.224 59.277 59.018 0.059 0.000 1.781 280 C CB -1.472 26.302 27.740 0.057 0.000 1.886 280 C HN 0.873 nan 8.230 nan 0.000 0.520 281 D N -1.921 118.510 120.400 0.051 0.000 2.728 281 D HA 0.223 4.863 4.640 -0.000 0.000 0.249 281 D C -1.212 175.107 176.300 0.031 0.000 1.225 281 D CA -0.674 53.367 54.000 0.068 0.000 0.748 281 D CB 0.434 41.309 40.800 0.125 0.000 1.326 281 D HN 0.161 nan 8.370 nan 0.000 0.426 282 R N -0.549 119.967 120.500 0.028 0.000 2.560 282 R HA 0.622 4.962 4.340 -0.000 0.000 0.270 282 R C 1.373 177.575 176.300 -0.163 0.000 1.074 282 R CA -0.297 55.760 56.100 -0.072 0.000 1.140 282 R CB 0.819 31.130 30.300 0.018 0.000 1.073 282 R HN 0.602 nan 8.270 nan 0.000 0.527 283 G N 0.371 108.727 108.800 -0.740 0.000 3.061 283 G HA2 -0.125 3.835 3.960 -0.000 0.000 0.208 283 G HA3 -0.125 3.835 3.960 -0.000 0.000 0.208 283 G C 0.484 175.236 174.900 -0.247 0.000 1.175 283 G CA -0.024 44.707 45.100 -0.616 0.000 0.812 283 G HN 0.608 nan 8.290 nan 0.000 0.523 284 D N 0.935 121.299 120.400 -0.060 0.000 2.178 284 D HA -0.054 4.586 4.640 -0.000 0.000 0.202 284 D C 2.237 178.621 176.300 0.140 0.000 0.974 284 D CA 0.519 54.654 54.000 0.225 0.000 0.841 284 D CB 0.107 41.047 40.800 0.234 0.000 0.953 284 D HN 0.316 nan 8.370 nan 0.000 0.478 285 R N -0.282 120.235 120.500 0.027 0.000 2.323 285 R HA -0.033 4.307 4.340 -0.000 0.000 0.198 285 R C 1.094 177.254 176.300 -0.234 0.000 0.988 285 R CA 0.311 56.326 56.100 -0.142 0.000 1.041 285 R CB 0.051 30.184 30.300 -0.279 0.000 0.926 285 R HN 0.344 nan 8.270 nan 0.000 0.476 286 Y N -0.328 120.038 120.300 0.110 0.000 2.507 286 Y HA 0.115 4.665 4.550 -0.000 0.000 0.263 286 Y C 1.940 177.979 175.900 0.231 0.000 1.093 286 Y CA -0.066 58.126 58.100 0.154 0.000 1.285 286 Y CB 0.076 38.646 38.460 0.184 0.000 1.115 286 Y HN -0.110 nan 8.280 nan 0.000 0.533 287 L N -0.126 121.326 121.223 0.381 0.000 2.043 287 L HA -0.305 4.035 4.340 -0.000 0.000 0.212 287 L C 2.476 179.474 176.870 0.214 0.000 1.075 287 L CA 2.051 57.086 54.840 0.326 0.000 0.752 287 L CB -0.794 41.389 42.059 0.206 0.000 0.891 287 L HN 0.283 nan 8.230 nan 0.000 0.432 288 S N -1.588 114.195 115.700 0.138 0.000 2.481 288 S HA -0.148 4.322 4.470 -0.000 0.000 0.231 288 S C 2.013 176.664 174.600 0.085 0.000 0.996 288 S CA 1.017 59.270 58.200 0.088 0.000 0.942 288 S CB -0.868 62.363 63.200 0.051 0.000 0.768 288 S HN 0.607 nan 8.310 nan 0.000 0.520 289 T N -1.179 113.440 114.554 0.109 0.000 2.881 289 T HA 0.174 4.524 4.350 -0.000 0.000 0.270 289 T C 1.814 176.567 174.700 0.089 0.000 1.068 289 T CA 1.462 63.618 62.100 0.093 0.000 1.131 289 T CB -1.232 67.707 68.868 0.119 0.000 0.871 289 T HN 1.404 nan 8.240 nan 0.000 0.479 290 G N -0.110 108.769 108.800 0.133 0.000 2.136 290 G HA2 -0.266 3.694 3.960 -0.000 0.000 0.242 290 G HA3 -0.266 3.694 3.960 -0.000 0.000 0.242 290 G C 0.794 175.755 174.900 0.102 0.000 0.989 290 G CA 0.453 45.624 45.100 0.119 0.000 0.682 290 G HN 0.987 nan 8.290 nan 0.000 0.522 291 V N -0.701 119.270 119.914 0.095 0.000 3.141 291 V HA 0.293 4.413 4.120 -0.000 0.000 0.265 291 V C 1.866 177.858 176.094 -0.170 0.000 1.126 291 V CA 1.932 64.190 62.300 -0.071 0.000 1.141 291 V CB -0.474 31.253 31.823 -0.160 0.000 0.743 291 V HN 0.407 nan 8.190 nan 0.000 0.492 292 F N 0.921 120.904 119.950 0.056 0.000 2.693 292 F HA 0.456 4.983 4.527 -0.000 0.000 0.303 292 F C 1.547 177.372 175.800 0.042 0.000 1.097 292 F CA 0.271 58.310 58.000 0.065 0.000 1.330 292 F CB -0.214 38.866 39.000 0.134 0.000 1.067 292 F HN 0.243 nan 8.300 nan 0.000 0.565 293 G N 0.520 109.407 108.800 0.146 0.000 2.415 293 G HA2 0.293 4.253 3.960 -0.000 0.000 0.269 293 G HA3 0.293 4.253 3.960 -0.000 0.000 0.269 293 G C -0.369 174.547 174.900 0.026 0.000 1.209 293 G CA -0.321 44.825 45.100 0.077 0.000 0.835 293 G HN 0.187 nan 8.290 nan 0.000 0.534 294 E N 0.235 120.452 120.200 0.028 0.000 2.369 294 E HA 0.474 4.824 4.350 -0.000 0.000 0.255 294 E C -0.293 176.266 176.600 -0.069 0.000 1.172 294 E CA 0.065 56.473 56.400 0.012 0.000 0.932 294 E CB 0.776 30.521 29.700 0.075 0.000 1.040 294 E HN 0.552 nan 8.360 nan 0.000 0.454 295 E N -0.134 120.014 120.200 -0.088 0.000 2.390 295 E HA 0.337 4.687 4.350 -0.000 0.000 0.280 295 E C -1.254 175.251 176.600 -0.158 0.000 0.992 295 E CA -0.633 55.624 56.400 -0.238 0.000 0.790 295 E CB 1.511 31.125 29.700 -0.142 0.000 1.248 295 E HN 0.574 nan 8.360 nan 0.000 0.447 296 H N 0.000 119.065 119.070 -0.008 0.000 2.539 296 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 296 H CA 0.000 56.045 56.048 -0.005 0.000 1.023 296 H CB 0.000 29.760 29.762 -0.004 0.000 1.292 296 H HN 0.000 nan 8.280 nan 0.000 0.496