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 2ial_1_D DATA FIRST_RESID 2 DATA SEQUENCE AGVTQTPKFR ILKIGQSMTL QcTQDMNHNY MYWYRQDPGM GLKLIYYSVG DATA SEQUENCE AGITDKGEVP NGYNVSRSTT EDFPLRLELA APSQTSVYFc ASTYHGTGYF DATA SEQUENCE GEGSWLTVVE DLNKVFPPEV AVFEPSEAEI SHTQKATLVc LATGFFPDHV DATA SEQUENCE ELSWWVNGKE VHSGVCTDPQ PLKEQPALND SRYALSSRLR VSATFWQNPR DATA SEQUENCE NHFRcQVQFY GLSENDEWTQ DRAKPVTQIV SAEAWGRAD VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.544 177.584 -0.066 0.000 1.274 2 A CA 0.000 51.999 52.037 -0.064 0.000 0.836 2 A CB 0.000 18.973 19.000 -0.045 0.000 0.831 3 G N -0.568 108.162 108.800 -0.117 0.000 2.564 3 G HA2 0.095 4.055 3.960 -0.000 0.000 0.273 3 G HA3 0.095 4.055 3.960 -0.000 0.000 0.273 3 G C 0.475 175.326 174.900 -0.082 0.000 1.242 3 G CA 0.459 45.493 45.100 -0.110 0.000 0.951 3 G HN 1.948 nan 8.290 nan 0.000 0.564 4 V N 1.012 120.916 119.914 -0.015 0.000 2.394 4 V HA 0.778 4.898 4.120 -0.000 0.000 0.282 4 V C 0.616 176.721 176.094 0.019 0.000 1.031 4 V CA 0.843 63.137 62.300 -0.009 0.000 0.881 4 V CB 1.308 33.126 31.823 -0.007 0.000 0.982 4 V HN 2.049 nan 8.190 nan 0.000 0.451 5 T N 4.825 119.386 114.554 0.012 0.000 2.770 5 T HA 0.653 5.003 4.350 -0.000 0.000 0.283 5 T C -0.531 174.198 174.700 0.048 0.000 0.988 5 T CA -0.689 61.432 62.100 0.036 0.000 0.957 5 T CB 1.402 70.289 68.868 0.032 0.000 0.930 5 T HN 0.974 nan 8.240 nan 0.000 0.443 6 Q N 2.217 122.059 119.800 0.070 0.000 2.309 6 Q HA 0.717 5.057 4.340 -0.000 0.000 0.264 6 Q C -0.443 175.612 176.000 0.091 0.000 1.008 6 Q CA -1.084 54.779 55.803 0.099 0.000 0.853 6 Q CB 1.858 30.675 28.738 0.131 0.000 1.314 6 Q HN 0.805 nan 8.270 nan 0.000 0.448 7 T N -2.595 112.015 114.554 0.093 0.000 2.887 7 T HA 0.606 4.956 4.350 -0.000 0.000 0.292 7 T C -2.722 172.001 174.700 0.038 0.000 1.087 7 T CA -2.131 60.004 62.100 0.058 0.000 1.009 7 T CB 1.242 70.139 68.868 0.048 0.000 1.203 7 T HN 0.576 nan 8.240 nan 0.000 0.518 8 P HA -0.153 nan 4.420 nan 0.000 0.268 8 P C 0.167 177.446 177.300 -0.034 0.000 1.134 8 P CA 0.358 63.460 63.100 0.003 0.000 0.749 8 P CB 0.692 32.391 31.700 -0.002 0.000 0.731 9 K N 2.684 123.047 120.400 -0.062 0.000 2.097 9 K HA 0.034 4.354 4.320 -0.000 0.000 0.205 9 K C 0.227 176.524 176.600 -0.506 0.000 1.050 9 K CA 1.361 57.529 56.287 -0.197 0.000 0.938 9 K CB -0.056 32.335 32.500 -0.181 0.000 0.718 9 K HN 0.430 nan 8.250 nan 0.000 0.442 10 F N -0.685 119.105 119.950 -0.267 0.000 2.576 10 F HA 0.523 5.050 4.527 -0.000 0.000 0.313 10 F C -0.425 175.280 175.800 -0.158 0.000 1.078 10 F CA -1.115 56.678 58.000 -0.345 0.000 0.921 10 F CB 2.084 40.699 39.000 -0.642 0.000 1.232 10 F HN -0.296 nan 8.300 nan 0.000 0.459 11 R N 2.106 122.662 120.500 0.094 0.000 2.566 11 R HA 0.654 4.994 4.340 -0.000 0.000 0.271 11 R C -2.109 174.330 176.300 0.231 0.000 1.071 11 R CA -0.482 55.696 56.100 0.130 0.000 0.915 11 R CB 1.366 31.697 30.300 0.052 0.000 1.228 11 R HN 0.659 nan 8.270 nan 0.000 0.449 12 I N 5.320 126.002 120.570 0.188 0.000 2.354 12 I HA 0.430 4.600 4.170 -0.000 0.000 0.292 12 I C -0.485 175.699 176.117 0.113 0.000 0.989 12 I CA -0.704 60.693 61.300 0.161 0.000 1.188 12 I CB 1.303 39.372 38.000 0.115 0.000 1.342 12 I HN 0.369 nan 8.210 nan 0.000 0.457 13 L N 6.053 127.341 121.223 0.108 0.000 2.381 13 L HA 0.489 4.829 4.340 -0.000 0.000 0.268 13 L C -0.141 176.784 176.870 0.090 0.000 0.997 13 L CA -0.878 54.010 54.840 0.080 0.000 0.818 13 L CB 2.226 44.316 42.059 0.053 0.000 1.310 13 L HN 0.513 nan 8.230 nan 0.000 0.416 14 K N 1.759 122.207 120.400 0.081 0.000 2.237 14 K HA 0.288 4.608 4.320 -0.000 0.000 0.270 14 K C -0.157 176.478 176.600 0.058 0.000 1.015 14 K CA -0.673 55.662 56.287 0.080 0.000 0.949 14 K CB 0.959 33.504 32.500 0.075 0.000 0.976 14 K HN 0.418 nan 8.250 nan 0.000 0.472 15 I N 3.174 123.779 120.570 0.059 0.000 2.989 15 I HA -0.217 3.953 4.170 -0.000 0.000 0.311 15 I C 1.292 177.424 176.117 0.024 0.000 1.221 15 I CA 2.469 63.793 61.300 0.041 0.000 1.449 15 I CB 0.294 38.319 38.000 0.041 0.000 1.325 15 I HN 1.009 nan 8.210 nan 0.000 0.557 16 G N 3.808 112.614 108.800 0.009 0.000 2.217 16 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.246 16 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.246 16 G C 0.407 175.304 174.900 -0.005 0.000 0.990 16 G CA 0.011 45.110 45.100 -0.001 0.000 0.627 16 G HN 0.594 nan 8.290 nan 0.000 0.522 17 Q N 0.531 120.332 119.800 0.001 0.000 2.318 17 Q HA 0.605 4.945 4.340 -0.000 0.000 0.222 17 Q C 0.496 176.484 176.000 -0.020 0.000 1.003 17 Q CA 0.353 56.155 55.803 -0.002 0.000 0.936 17 Q CB 1.246 29.992 28.738 0.014 0.000 1.204 17 Q HN 0.656 nan 8.270 nan 0.000 0.524 18 S N 0.062 115.747 115.700 -0.026 0.000 2.638 18 S HA 0.859 5.329 4.470 -0.000 0.000 0.302 18 S C -0.543 174.024 174.600 -0.053 0.000 1.096 18 S CA -0.910 57.260 58.200 -0.049 0.000 0.953 18 S CB 1.677 64.845 63.200 -0.053 0.000 1.107 18 S HN 0.697 nan 8.310 nan 0.000 0.503 19 M N -0.485 119.065 119.600 -0.083 0.000 2.732 19 M HA 0.631 5.111 4.480 -0.000 0.000 0.272 19 M C -1.878 174.339 176.300 -0.137 0.000 1.203 19 M CA -0.554 54.690 55.300 -0.092 0.000 0.841 19 M CB 1.718 34.265 32.600 -0.089 0.000 1.685 19 M HN 0.484 nan 8.290 nan 0.000 0.492 20 T N 2.397 116.872 114.554 -0.132 0.000 2.807 20 T HA 0.685 5.035 4.350 -0.000 0.000 0.279 20 T C -0.772 173.824 174.700 -0.173 0.000 0.993 20 T CA -0.602 61.399 62.100 -0.165 0.000 0.970 20 T CB 1.250 70.053 68.868 -0.109 0.000 0.950 20 T HN 0.557 nan 8.240 nan 0.000 0.441 21 L N 3.789 124.851 121.223 -0.269 0.000 2.265 21 L HA 0.390 4.730 4.340 -0.000 0.000 0.289 21 L C 0.407 177.260 176.870 -0.028 0.000 1.033 21 L CA -0.954 53.764 54.840 -0.203 0.000 0.814 21 L CB 0.991 42.777 42.059 -0.454 0.000 1.203 21 L HN 0.393 nan 8.230 nan 0.000 0.423 22 Q N 2.198 122.049 119.800 0.084 0.000 2.293 22 Q HA 0.317 4.657 4.340 -0.000 0.000 0.251 22 Q C -0.602 175.554 176.000 0.261 0.000 0.930 22 Q CA -0.210 55.682 55.803 0.148 0.000 0.893 22 Q CB 2.481 31.267 28.738 0.081 0.000 1.215 22 Q HN 0.669 nan 8.270 nan 0.000 0.425 23 c N 2.193 120.944 118.600 0.252 0.000 2.505 23 c HA 0.608 5.178 4.570 -0.000 0.000 0.342 23 c C -0.729 173.422 174.090 0.101 0.000 1.121 23 c CA -0.070 56.346 56.329 0.145 0.000 1.306 23 c CB 0.888 43.416 42.510 0.029 0.000 1.897 23 c HN 0.809 nan 8.230 nan 0.000 0.446 24 T N 5.676 120.259 114.554 0.048 0.000 2.863 24 T HA 0.611 4.961 4.350 -0.000 0.000 0.285 24 T C -1.160 173.529 174.700 -0.018 0.000 1.009 24 T CA -0.306 61.807 62.100 0.022 0.000 0.989 24 T CB 1.604 70.481 68.868 0.016 0.000 1.004 24 T HN 0.845 nan 8.240 nan 0.000 0.455 25 Q N 2.446 122.217 119.800 -0.047 0.000 2.305 25 Q HA 0.245 4.585 4.340 -0.000 0.000 0.271 25 Q C -1.083 174.833 176.000 -0.140 0.000 1.046 25 Q CA -0.638 55.101 55.803 -0.107 0.000 0.798 25 Q CB 1.911 30.579 28.738 -0.117 0.000 1.286 25 Q HN 0.767 nan 8.270 nan 0.000 0.435 26 D N 3.749 124.045 120.400 -0.173 0.000 2.342 26 D HA 0.086 4.726 4.640 -0.000 0.000 0.221 26 D C 0.795 176.949 176.300 -0.244 0.000 1.101 26 D CA 0.014 53.913 54.000 -0.168 0.000 0.837 26 D CB 0.108 40.832 40.800 -0.127 0.000 0.938 26 D HN 0.562 nan 8.370 nan 0.000 0.508 27 M N -0.235 119.130 119.600 -0.391 0.000 2.428 27 M HA 0.097 4.577 4.480 -0.000 0.000 0.239 27 M C 0.007 176.049 176.300 -0.430 0.000 1.121 27 M CA -0.176 54.789 55.300 -0.557 0.000 1.019 27 M CB -0.105 31.819 32.600 -1.126 0.000 1.485 27 M HN -0.174 nan 8.290 nan 0.000 0.484 28 N N 1.455 119.992 118.700 -0.271 0.000 2.708 28 N HA -0.195 4.545 4.740 -0.000 0.000 0.249 28 N C -0.702 174.775 175.510 -0.056 0.000 1.097 28 N CA 0.794 53.754 53.050 -0.150 0.000 0.710 28 N CB -1.516 36.895 38.487 -0.126 0.000 1.032 28 N HN 0.630 nan 8.380 nan 0.000 0.551 29 H N -0.078 118.890 119.070 -0.170 0.000 2.732 29 H HA 0.112 4.668 4.556 -0.000 0.000 0.351 29 H C 1.328 176.575 175.328 -0.134 0.000 1.090 29 H CA -0.553 55.431 56.048 -0.105 0.000 1.431 29 H CB 0.895 30.642 29.762 -0.024 0.000 1.447 29 H HN 0.133 nan 8.280 nan 0.000 0.582 30 N N 1.648 120.293 118.700 -0.092 0.000 2.305 30 N HA -0.083 4.657 4.740 -0.000 0.000 0.179 30 N C -0.444 174.837 175.510 -0.382 0.000 1.019 30 N CA 0.729 53.584 53.050 -0.326 0.000 0.869 30 N CB 0.251 38.401 38.487 -0.562 0.000 1.000 30 N HN 0.456 nan 8.380 nan 0.000 0.431 31 Y N 1.210 121.503 120.300 -0.011 0.000 2.436 31 Y HA 0.339 4.889 4.550 -0.000 0.000 0.343 31 Y C 0.588 176.396 175.900 -0.153 0.000 1.008 31 Y CA 0.095 58.145 58.100 -0.084 0.000 1.241 31 Y CB 0.299 38.827 38.460 0.113 0.000 1.153 31 Y HN -0.209 nan 8.280 nan 0.000 0.521 32 M N 3.770 123.162 119.600 -0.346 0.000 2.591 32 M HA 0.541 5.021 4.480 -0.000 0.000 0.306 32 M C -1.623 174.354 176.300 -0.538 0.000 1.190 32 M CA -0.859 54.227 55.300 -0.358 0.000 0.889 32 M CB 2.616 34.991 32.600 -0.375 0.000 1.728 32 M HN 0.486 nan 8.290 nan 0.000 0.458 33 Y N -0.478 119.895 120.300 0.122 0.000 2.470 33 Y HA 0.438 4.988 4.550 -0.000 0.000 0.341 33 Y C -1.478 174.362 175.900 -0.100 0.000 1.021 33 Y CA -0.638 57.516 58.100 0.089 0.000 1.025 33 Y CB 1.612 40.032 38.460 -0.066 0.000 1.266 33 Y HN 0.646 nan 8.280 nan 0.000 0.448 34 W N 2.913 124.266 121.300 0.088 0.000 2.573 34 W HA 0.658 5.318 4.660 -0.000 0.000 0.326 34 W C -1.317 175.038 176.519 -0.273 0.000 1.049 34 W CA -0.644 56.672 57.345 -0.047 0.000 1.220 34 W CB 1.297 30.693 29.460 -0.107 0.000 1.373 34 W HN 0.399 nan 8.180 nan 0.000 0.507 35 Y N 1.860 122.456 120.300 0.494 0.000 2.536 35 Y HA 0.584 5.134 4.550 -0.000 0.000 0.347 35 Y C 0.208 176.244 175.900 0.226 0.000 1.000 35 Y CA -1.578 56.718 58.100 0.327 0.000 1.051 35 Y CB 1.841 40.511 38.460 0.349 0.000 1.259 35 Y HN 0.324 nan 8.280 nan 0.000 0.468 36 R N 1.082 121.683 120.500 0.169 0.000 2.832 36 R HA 0.679 5.019 4.340 -0.000 0.000 0.271 36 R C -1.479 174.802 176.300 -0.032 0.000 0.996 36 R CA -1.140 54.857 56.100 -0.171 0.000 0.977 36 R CB 2.235 32.266 30.300 -0.447 0.000 1.168 36 R HN 0.717 nan 8.270 nan 0.000 0.482 37 Q N 1.749 121.471 119.800 -0.130 0.000 2.275 37 Q HA 0.217 4.557 4.340 -0.000 0.000 0.266 37 Q C -1.516 174.435 176.000 -0.082 0.000 1.002 37 Q CA -0.722 55.061 55.803 -0.033 0.000 0.761 37 Q CB 1.979 30.777 28.738 0.100 0.000 1.255 37 Q HN 0.618 nan 8.270 nan 0.000 0.446 38 D N 4.831 125.208 120.400 -0.038 0.000 2.283 38 D HA 0.309 4.949 4.640 -0.000 0.000 0.248 38 D C -2.310 174.004 176.300 0.024 0.000 1.072 38 D CA -1.428 52.566 54.000 -0.009 0.000 0.929 38 D CB 1.073 41.881 40.800 0.012 0.000 1.182 38 D HN 0.356 nan 8.370 nan 0.000 0.433 39 P HA 0.132 nan 4.420 nan 0.000 0.267 39 P C 0.799 178.134 177.300 0.058 0.000 1.205 39 P CA 0.090 63.235 63.100 0.076 0.000 0.765 39 P CB 0.558 32.322 31.700 0.107 0.000 0.828 40 G N 1.334 110.164 108.800 0.050 0.000 2.155 40 G HA2 -0.229 3.731 3.960 -0.000 0.000 0.257 40 G HA3 -0.229 3.731 3.960 -0.000 0.000 0.257 40 G C 0.122 175.032 174.900 0.016 0.000 0.983 40 G CA 0.055 45.174 45.100 0.033 0.000 0.676 40 G HN 0.394 nan 8.290 nan 0.000 0.528 41 M N -0.335 119.273 119.600 0.013 0.000 2.849 41 M HA 0.723 5.203 4.480 -0.000 0.000 0.299 41 M C 1.131 177.422 176.300 -0.016 0.000 1.223 41 M CA -0.557 54.745 55.300 0.003 0.000 0.856 41 M CB 0.595 33.202 32.600 0.012 0.000 1.680 41 M HN 0.283 nan 8.290 nan 0.000 0.506 42 G N 0.068 108.854 108.800 -0.023 0.000 2.557 42 G HA2 0.658 4.618 3.960 -0.000 0.000 0.302 42 G HA3 0.658 4.618 3.960 -0.000 0.000 0.302 42 G C -0.959 173.921 174.900 -0.033 0.000 1.311 42 G CA -0.774 44.296 45.100 -0.050 0.000 1.030 42 G HN 0.549 nan 8.290 nan 0.000 0.509 43 L N 0.995 122.174 121.223 -0.073 0.000 2.319 43 L HA 0.307 4.647 4.340 -0.000 0.000 0.280 43 L C -0.041 176.904 176.870 0.124 0.000 1.099 43 L CA -0.465 54.369 54.840 -0.011 0.000 0.828 43 L CB 1.037 42.941 42.059 -0.258 0.000 1.150 43 L HN 0.191 nan 8.230 nan 0.000 0.442 44 K N 4.299 124.832 120.400 0.222 0.000 2.235 44 K HA 0.348 4.668 4.320 -0.000 0.000 0.266 44 K C -0.681 176.110 176.600 0.318 0.000 0.980 44 K CA -1.004 55.418 56.287 0.226 0.000 0.849 44 K CB 2.302 34.873 32.500 0.118 0.000 1.098 44 K HN 0.295 nan 8.250 nan 0.000 0.445 45 L N 4.966 126.350 121.223 0.269 0.000 2.433 45 L HA 0.123 4.462 4.340 -0.000 0.000 0.275 45 L C 0.969 177.853 176.870 0.022 0.000 1.128 45 L CA 0.551 55.419 54.840 0.047 0.000 0.875 45 L CB -0.053 42.054 42.059 0.080 0.000 1.171 45 L HN 0.655 nan 8.230 nan 0.000 0.463 46 I N 4.664 125.230 120.570 -0.006 0.000 2.270 46 I HA -0.012 4.158 4.170 -0.000 0.000 0.239 46 I C -0.208 175.877 176.117 -0.054 0.000 1.080 46 I CA 0.614 61.898 61.300 -0.027 0.000 1.383 46 I CB -0.043 37.883 38.000 -0.123 0.000 1.097 46 I HN 0.458 nan 8.210 nan 0.000 0.420 47 Y N -1.195 119.199 120.300 0.157 0.000 2.609 47 Y HA 0.426 4.976 4.550 -0.000 0.000 0.336 47 Y C -1.042 175.110 175.900 0.420 0.000 1.129 47 Y CA -1.321 56.928 58.100 0.248 0.000 1.040 47 Y CB 1.864 40.431 38.460 0.178 0.000 1.310 47 Y HN 0.052 nan 8.280 nan 0.000 0.460 48 Y N -1.011 119.537 120.300 0.413 0.000 2.588 48 Y HA 0.808 5.358 4.550 -0.000 0.000 0.343 48 Y C -1.246 174.644 175.900 -0.016 0.000 1.065 48 Y CA -1.546 56.632 58.100 0.130 0.000 1.038 48 Y CB 1.860 40.245 38.460 -0.125 0.000 1.297 48 Y HN 0.419 nan 8.280 nan 0.000 0.467 49 S N 1.216 116.660 115.700 -0.427 0.000 2.594 49 S HA 0.466 4.936 4.470 -0.000 0.000 0.296 49 S C 0.166 174.573 174.600 -0.321 0.000 1.124 49 S CA -0.190 57.696 58.200 -0.523 0.000 1.011 49 S CB 1.198 63.827 63.200 -0.951 0.000 1.016 49 S HN 1.383 nan 8.310 nan 0.000 0.485 50 V N 2.426 122.251 119.914 -0.149 0.000 3.306 50 V HA 0.617 4.737 4.120 -0.000 0.000 0.264 50 V C 0.963 176.893 176.094 -0.274 0.000 1.149 50 V CA 0.987 63.279 62.300 -0.013 0.000 1.143 50 V CB -0.911 31.018 31.823 0.177 0.000 0.767 50 V HN 1.043 nan 8.190 nan 0.000 0.476 51 G N -1.205 107.440 108.800 -0.259 0.000 2.368 51 G HA2 0.576 4.536 3.960 -0.000 0.000 0.293 51 G HA3 0.576 4.536 3.960 -0.000 0.000 0.293 51 G C -0.618 174.165 174.900 -0.195 0.000 1.467 51 G CA -0.439 44.518 45.100 -0.238 0.000 0.804 51 G HN 0.842 nan 8.290 nan 0.000 0.535 52 A N -0.839 121.890 122.820 -0.153 0.000 2.565 52 A HA 0.541 4.861 4.320 -0.000 0.000 0.237 52 A C 1.740 179.271 177.584 -0.090 0.000 1.053 52 A CA 1.944 53.915 52.037 -0.110 0.000 0.755 52 A CB -0.274 18.677 19.000 -0.081 0.000 0.980 52 A HN 2.885 nan 8.150 nan 0.000 0.506 53 G N 0.851 109.609 108.800 -0.071 0.000 2.175 53 G HA2 -0.197 3.763 3.960 -0.000 0.000 0.244 53 G HA3 -0.197 3.763 3.960 -0.000 0.000 0.244 53 G C -0.010 174.857 174.900 -0.055 0.000 0.982 53 G CA 0.360 45.429 45.100 -0.052 0.000 0.641 53 G HN 1.052 nan 8.290 nan 0.000 0.527 54 I N 1.463 121.984 120.570 -0.082 0.000 2.534 54 I HA 0.603 4.773 4.170 -0.000 0.000 0.288 54 I C 0.111 176.155 176.117 -0.122 0.000 1.077 54 I CA -0.146 61.100 61.300 -0.089 0.000 1.051 54 I CB 2.476 40.422 38.000 -0.090 0.000 1.234 54 I HN 0.296 nan 8.210 nan 0.000 0.425 55 T N 0.375 114.875 114.554 -0.091 0.000 2.865 55 T HA 0.790 5.140 4.350 -0.000 0.000 0.294 55 T C -1.277 173.359 174.700 -0.107 0.000 1.119 55 T CA -0.777 61.275 62.100 -0.081 0.000 1.007 55 T CB 2.648 71.539 68.868 0.037 0.000 1.225 55 T HN 0.498 nan 8.240 nan 0.000 0.515 56 D N -0.777 119.544 120.400 -0.132 0.000 2.663 56 D HA 0.326 4.966 4.640 -0.000 0.000 0.233 56 D C -1.189 175.135 176.300 0.040 0.000 1.240 56 D CA -0.697 53.232 54.000 -0.118 0.000 0.774 56 D CB 1.935 42.497 40.800 -0.397 0.000 1.443 56 D HN 0.593 nan 8.370 nan 0.000 0.441 57 K N 0.894 121.300 120.400 0.010 0.000 2.382 57 K HA 0.467 4.787 4.320 -0.000 0.000 0.275 57 K C 0.518 177.104 176.600 -0.024 0.000 1.009 57 K CA -0.112 56.007 56.287 -0.281 0.000 0.970 57 K CB 1.016 33.410 32.500 -0.175 0.000 0.934 57 K HN 0.423 nan 8.250 nan 0.000 0.479 58 G N 1.709 110.458 108.800 -0.085 0.000 2.882 58 G HA2 0.016 3.976 3.960 -0.000 0.000 0.164 58 G HA3 0.016 3.976 3.960 -0.000 0.000 0.164 58 G C 0.284 175.193 174.900 0.015 0.000 1.429 58 G CA -0.214 44.942 45.100 0.094 0.000 1.059 58 G HN 0.679 nan 8.290 nan 0.000 0.581 59 E N -1.120 119.099 120.200 0.032 0.000 2.170 59 E HA 0.039 4.389 4.350 -0.000 0.000 0.191 59 E C 1.011 177.626 176.600 0.026 0.000 0.981 59 E CA 0.906 57.327 56.400 0.036 0.000 0.830 59 E CB 0.297 30.031 29.700 0.057 0.000 0.775 59 E HN 0.264 nan 8.360 nan 0.000 0.470 60 V N -1.695 118.232 119.914 0.022 0.000 2.562 60 V HA 0.248 4.368 4.120 -0.000 0.000 0.274 60 V C -2.271 173.875 176.094 0.087 0.000 1.075 60 V CA -1.101 61.237 62.300 0.064 0.000 1.204 60 V CB 0.733 32.617 31.823 0.103 0.000 1.478 60 V HN -0.039 nan 8.190 nan 0.000 0.622 61 P HA 0.023 nan 4.420 nan 0.000 0.233 61 P C 0.213 177.629 177.300 0.194 0.000 1.167 61 P CA 0.377 63.429 63.100 -0.081 0.000 0.770 61 P CB 0.159 31.601 31.700 -0.429 0.000 0.837 62 N N 1.006 119.789 118.700 0.139 0.000 2.452 62 N HA 0.258 4.998 4.740 -0.000 0.000 0.266 62 N C 1.593 177.100 175.510 -0.005 0.000 1.209 62 N CA 1.572 54.668 53.050 0.078 0.000 0.929 62 N CB -0.288 38.224 38.487 0.042 0.000 1.063 62 N HN 0.202 nan 8.380 nan 0.000 0.472 63 G N 1.034 109.778 108.800 -0.092 0.000 2.179 63 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.220 63 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.220 63 G C -0.628 173.973 174.900 -0.499 0.000 0.990 63 G CA -0.304 44.597 45.100 -0.332 0.000 0.646 63 G HN 0.524 nan 8.290 nan 0.000 0.517 64 Y N 0.598 120.942 120.300 0.073 0.000 2.524 64 Y HA 0.722 5.272 4.550 -0.000 0.000 0.344 64 Y C 0.294 176.240 175.900 0.076 0.000 1.012 64 Y CA -1.155 56.980 58.100 0.057 0.000 1.068 64 Y CB 1.824 40.355 38.460 0.118 0.000 1.249 64 Y HN 0.085 nan 8.280 nan 0.000 0.468 65 N N 0.334 119.053 118.700 0.033 0.000 2.455 65 N HA 0.704 5.444 4.740 -0.000 0.000 0.278 65 N C -1.871 173.391 175.510 -0.413 0.000 1.291 65 N CA -0.651 52.270 53.050 -0.216 0.000 0.780 65 N CB 2.927 41.326 38.487 -0.147 0.000 1.520 65 N HN 0.372 nan 8.380 nan 0.000 0.486 66 V N 0.126 119.708 119.914 -0.552 0.000 3.178 66 V HA 0.676 4.796 4.120 -0.000 0.000 0.302 66 V C -1.289 174.650 176.094 -0.257 0.000 1.262 66 V CA -0.449 61.544 62.300 -0.511 0.000 1.030 66 V CB 2.281 33.646 31.823 -0.764 0.000 1.074 66 V HN 0.981 nan 8.190 nan 0.000 0.438 67 S N 3.603 119.253 115.700 -0.083 0.000 2.546 67 S HA 0.850 5.320 4.470 -0.000 0.000 0.274 67 S C -1.129 173.601 174.600 0.217 0.000 1.121 67 S CA -0.927 57.297 58.200 0.040 0.000 0.887 67 S CB 2.258 65.450 63.200 -0.014 0.000 1.094 67 S HN 0.856 nan 8.310 nan 0.000 0.474 68 R N 1.124 121.715 120.500 0.152 0.000 2.545 68 R HA 0.516 4.856 4.340 -0.000 0.000 0.289 68 R C 0.420 176.730 176.300 0.016 0.000 1.327 68 R CA 0.265 56.429 56.100 0.107 0.000 1.040 68 R CB 0.875 31.146 30.300 -0.047 0.000 1.176 68 R HN 0.875 nan 8.270 nan 0.000 0.518 69 S N 0.372 116.084 115.700 0.019 0.000 2.505 69 S HA 0.091 4.561 4.470 -0.000 0.000 0.216 69 S C 0.620 175.209 174.600 -0.018 0.000 1.018 69 S CA 0.477 58.673 58.200 -0.007 0.000 0.911 69 S CB 0.279 63.477 63.200 -0.003 0.000 0.818 69 S HN 0.572 nan 8.310 nan 0.000 0.497 70 T N -1.623 112.923 114.554 -0.013 0.000 2.930 70 T HA 0.503 4.853 4.350 -0.000 0.000 0.290 70 T C 0.932 175.605 174.700 -0.045 0.000 1.052 70 T CA 0.133 62.217 62.100 -0.027 0.000 1.017 70 T CB 1.264 70.122 68.868 -0.016 0.000 1.137 70 T HN 0.041 nan 8.240 nan 0.000 0.511 71 T N -0.490 114.027 114.554 -0.061 0.000 2.915 71 T HA -0.064 4.286 4.350 -0.000 0.000 0.269 71 T C 1.291 175.951 174.700 -0.067 0.000 1.071 71 T CA 1.536 63.587 62.100 -0.082 0.000 1.132 71 T CB -0.558 68.253 68.868 -0.095 0.000 0.878 71 T HN 0.661 nan 8.240 nan 0.000 0.479 72 E N 1.231 121.404 120.200 -0.045 0.000 2.158 72 E HA 0.117 4.467 4.350 -0.000 0.000 0.191 72 E C 0.041 176.643 176.600 0.004 0.000 0.982 72 E CA 0.696 57.074 56.400 -0.036 0.000 0.823 72 E CB 0.100 29.779 29.700 -0.035 0.000 0.766 72 E HN 0.603 nan 8.360 nan 0.000 0.468 73 D N -1.135 119.288 120.400 0.038 0.000 2.457 73 D HA 0.257 4.897 4.640 -0.000 0.000 0.240 73 D C -1.128 175.310 176.300 0.231 0.000 1.041 73 D CA -0.577 53.487 54.000 0.107 0.000 0.861 73 D CB 1.426 42.274 40.800 0.080 0.000 1.394 73 D HN -0.135 nan 8.370 nan 0.000 0.473 74 F N 2.711 122.702 119.950 0.069 0.000 2.794 74 F HA 0.292 4.819 4.527 -0.000 0.000 0.353 74 F C -2.694 173.295 175.800 0.316 0.000 1.371 74 F CA -2.556 55.526 58.000 0.137 0.000 1.173 74 F CB 0.988 40.042 39.000 0.089 0.000 1.693 74 F HN -0.051 nan 8.300 nan 0.000 0.606 75 P HA 0.212 nan 4.420 nan 0.000 0.276 75 P C -0.818 176.300 177.300 -0.303 0.000 1.230 75 P CA -0.265 62.828 63.100 -0.013 0.000 0.776 75 P CB 1.886 33.570 31.700 -0.028 0.000 0.888 76 L N 4.077 124.965 121.223 -0.558 0.000 2.307 76 L HA 0.445 4.785 4.340 -0.000 0.000 0.284 76 L C 0.050 176.608 176.870 -0.520 0.000 1.023 76 L CA -0.362 53.967 54.840 -0.852 0.000 0.810 76 L CB 0.776 41.802 42.059 -1.721 0.000 1.231 76 L HN 0.244 nan 8.230 nan 0.000 0.423 77 R N 4.707 124.993 120.500 -0.357 0.000 2.338 77 R HA 0.514 4.854 4.340 -0.000 0.000 0.317 77 R C -1.481 174.717 176.300 -0.170 0.000 0.968 77 R CA -0.887 55.073 56.100 -0.233 0.000 0.849 77 R CB 1.463 31.659 30.300 -0.175 0.000 1.128 77 R HN 0.484 nan 8.270 nan 0.000 0.448 78 L N 3.098 124.220 121.223 -0.168 0.000 2.276 78 L HA 0.231 4.571 4.340 -0.000 0.000 0.286 78 L C 1.191 177.987 176.870 -0.123 0.000 1.024 78 L CA 0.091 54.843 54.840 -0.146 0.000 0.826 78 L CB 1.552 43.517 42.059 -0.155 0.000 1.211 78 L HN 0.552 nan 8.230 nan 0.000 0.422 79 E N 2.998 123.129 120.200 -0.115 0.000 2.140 79 E HA 0.144 4.494 4.350 -0.000 0.000 0.191 79 E C -0.272 176.286 176.600 -0.070 0.000 0.973 79 E CA 0.840 57.189 56.400 -0.085 0.000 0.829 79 E CB 0.323 29.978 29.700 -0.074 0.000 0.781 79 E HN 0.508 nan 8.360 nan 0.000 0.466 80 L N -1.718 119.458 121.223 -0.079 0.000 2.504 80 L HA 0.759 5.099 4.340 -0.000 0.000 0.265 80 L C -0.534 176.298 176.870 -0.063 0.000 0.975 80 L CA -1.356 53.449 54.840 -0.058 0.000 0.864 80 L CB 1.605 43.639 42.059 -0.041 0.000 1.212 80 L HN -0.189 nan 8.230 nan 0.000 0.416 81 A N 2.589 125.381 122.820 -0.046 0.000 2.520 81 A HA 0.698 5.018 4.320 -0.000 0.000 0.245 81 A C 0.503 178.079 177.584 -0.015 0.000 1.072 81 A CA 0.541 52.558 52.037 -0.035 0.000 0.761 81 A CB 0.378 19.375 19.000 -0.004 0.000 1.004 81 A HN 1.097 nan 8.150 nan 0.000 0.499 82 A N 3.801 126.612 122.820 -0.015 0.000 2.356 82 A HA 0.774 5.094 4.320 -0.000 0.000 0.323 82 A C -1.844 175.766 177.584 0.044 0.000 1.119 82 A CA -1.820 50.221 52.037 0.005 0.000 0.790 82 A CB 0.848 19.836 19.000 -0.020 0.000 1.273 82 A HN 0.493 nan 8.150 nan 0.000 0.452 83 P HA -0.178 nan 4.420 nan 0.000 0.217 83 P C 1.489 178.844 177.300 0.092 0.000 1.148 83 P CA 2.161 65.312 63.100 0.084 0.000 0.828 83 P CB 0.115 31.861 31.700 0.078 0.000 0.783 84 S N -1.408 114.336 115.700 0.073 0.000 2.555 84 S HA -0.110 4.360 4.470 -0.000 0.000 0.230 84 S C 1.661 176.329 174.600 0.113 0.000 0.978 84 S CA 0.634 58.883 58.200 0.081 0.000 0.934 84 S CB -0.908 62.328 63.200 0.061 0.000 0.766 84 S HN 0.278 nan 8.310 nan 0.000 0.533 85 Q N 0.995 120.872 119.800 0.127 0.000 2.360 85 Q HA 0.139 4.479 4.340 -0.000 0.000 0.202 85 Q C -0.261 175.901 176.000 0.270 0.000 0.915 85 Q CA 0.074 56.014 55.803 0.227 0.000 0.943 85 Q CB 0.082 28.920 28.738 0.166 0.000 1.064 85 Q HN 0.417 nan 8.270 nan 0.000 0.511 86 T N 1.115 115.782 114.554 0.189 0.000 2.792 86 T HA 0.161 4.511 4.350 -0.000 0.000 0.286 86 T C -0.072 174.703 174.700 0.124 0.000 0.970 86 T CA 0.368 62.580 62.100 0.187 0.000 1.187 86 T CB 0.435 69.406 68.868 0.170 0.000 0.915 86 T HN 0.069 nan 8.240 nan 0.000 0.529 87 S N 2.050 117.801 115.700 0.085 0.000 2.660 87 S HA 0.510 4.980 4.470 -0.000 0.000 0.264 87 S C -1.668 172.739 174.600 -0.322 0.000 1.131 87 S CA -0.800 57.300 58.200 -0.167 0.000 0.846 87 S CB 0.755 63.712 63.200 -0.405 0.000 1.151 87 S HN 0.434 nan 8.310 nan 0.000 0.486 88 V N 2.348 121.887 119.914 -0.624 0.000 2.495 88 V HA 0.596 4.716 4.120 -0.000 0.000 0.298 88 V C -1.509 174.005 176.094 -0.967 0.000 1.031 88 V CA -0.437 61.285 62.300 -0.962 0.000 0.871 88 V CB 0.927 32.010 31.823 -1.232 0.000 0.988 88 V HN 0.762 nan 8.190 nan 0.000 0.432 89 Y N 3.791 123.666 120.300 -0.709 0.000 2.377 89 Y HA 0.755 5.305 4.550 -0.000 0.000 0.339 89 Y C -0.537 175.123 175.900 -0.399 0.000 1.011 89 Y CA -0.759 57.152 58.100 -0.314 0.000 1.093 89 Y CB 1.930 40.311 38.460 -0.132 0.000 1.201 89 Y HN 0.522 nan 8.280 nan 0.000 0.455 90 F N 1.653 121.848 119.950 0.407 0.000 2.547 90 F HA 0.505 5.032 4.527 -0.000 0.000 0.316 90 F C -0.385 175.483 175.800 0.114 0.000 1.121 90 F CA -1.081 57.094 58.000 0.291 0.000 0.911 90 F CB 1.339 40.575 39.000 0.394 0.000 1.179 90 F HN 0.436 nan 8.300 nan 0.000 0.443 91 c N 3.108 121.597 118.600 -0.185 0.000 2.376 91 c HA 0.968 5.538 4.570 -0.000 0.000 0.335 91 c C -0.274 173.584 174.090 -0.387 0.000 1.229 91 c CA -0.077 55.795 56.329 -0.761 0.000 1.867 91 c CB -0.269 41.539 42.510 -1.170 0.000 2.319 91 c HN 0.983 nan 8.230 nan 0.000 0.515 92 A N 3.605 126.193 122.820 -0.386 0.000 2.556 92 A HA 0.888 5.208 4.320 -0.000 0.000 0.294 92 A C -0.494 177.062 177.584 -0.047 0.000 1.091 92 A CA -0.162 51.598 52.037 -0.462 0.000 0.704 92 A CB 1.575 19.843 19.000 -1.220 0.000 1.300 92 A HN 1.540 nan 8.150 nan 0.000 0.406 93 S N -0.110 115.638 115.700 0.080 0.000 2.607 93 S HA 0.891 5.361 4.470 -0.000 0.000 0.303 93 S C -0.181 174.637 174.600 0.364 0.000 1.086 93 S CA 0.125 58.501 58.200 0.294 0.000 0.995 93 S CB 1.614 65.035 63.200 0.369 0.000 1.084 93 S HN 1.883 nan 8.310 nan 0.000 0.507 94 T N -0.730 114.056 114.554 0.386 0.000 2.907 94 T HA 0.690 5.040 4.350 -0.000 0.000 0.292 94 T C -1.502 173.292 174.700 0.157 0.000 1.043 94 T CA -0.635 61.616 62.100 0.253 0.000 1.003 94 T CB 1.404 70.367 68.868 0.159 0.000 1.084 94 T HN 0.940 nan 8.240 nan 0.000 0.483 95 Y N 1.755 121.994 120.300 -0.103 0.000 2.362 95 Y HA 0.397 4.947 4.550 -0.000 0.000 0.326 95 Y C -0.153 175.721 175.900 -0.043 0.000 1.083 95 Y CA -0.739 57.203 58.100 -0.263 0.000 1.073 95 Y CB 0.686 38.695 38.460 -0.752 0.000 1.211 95 Y HN 1.013 nan 8.280 nan 0.000 0.433 96 H N 3.812 122.573 119.070 -0.515 0.000 2.791 96 H HA -0.170 4.386 4.556 -0.000 0.000 0.302 96 H C 1.366 176.583 175.328 -0.186 0.000 1.198 96 H CA 1.488 57.298 56.048 -0.396 0.000 1.145 96 H CB -1.304 28.160 29.762 -0.497 0.000 1.385 96 H HN 1.392 nan 8.280 nan 0.000 0.409 97 G N -0.988 107.794 108.800 -0.031 0.000 2.179 97 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.260 97 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.260 97 G C 0.546 175.397 174.900 -0.082 0.000 0.977 97 G CA 1.247 46.307 45.100 -0.068 0.000 0.641 97 G HN 1.214 nan 8.290 nan 0.000 0.533 98 T N -0.782 113.732 114.554 -0.067 0.000 2.824 98 T HA 0.707 5.057 4.350 -0.000 0.000 0.280 98 T C 0.581 175.080 174.700 -0.335 0.000 0.995 98 T CA 0.617 62.609 62.100 -0.179 0.000 1.009 98 T CB 1.859 70.615 68.868 -0.186 0.000 0.955 98 T HN 1.404 nan 8.240 nan 0.000 0.452 99 G N 1.890 110.468 108.800 -0.370 0.000 2.412 99 G HA2 0.600 4.560 3.960 -0.000 0.000 0.318 99 G HA3 0.600 4.560 3.960 -0.000 0.000 0.318 99 G C -1.693 172.866 174.900 -0.568 0.000 1.146 99 G CA -0.738 44.162 45.100 -0.332 0.000 0.882 99 G HN 0.711 nan 8.290 nan 0.000 0.501 100 Y N -0.056 120.297 120.300 0.088 0.000 2.329 100 Y HA 0.475 5.025 4.550 -0.000 0.000 0.328 100 Y C -0.659 175.243 175.900 0.003 0.000 0.992 100 Y CA -0.861 57.309 58.100 0.117 0.000 1.151 100 Y CB 1.861 40.405 38.460 0.139 0.000 1.150 100 Y HN 0.383 nan 8.280 nan 0.000 0.450 101 F N 1.344 121.365 119.950 0.119 0.000 2.422 101 F HA 0.654 5.181 4.527 -0.000 0.000 0.333 101 F C 1.118 176.980 175.800 0.103 0.000 1.095 101 F CA -0.714 57.331 58.000 0.075 0.000 1.038 101 F CB 1.382 40.355 39.000 -0.045 0.000 1.156 101 F HN 0.611 nan 8.300 nan 0.000 0.483 102 G N 1.414 110.349 108.800 0.226 0.000 2.684 102 G HA2 0.121 4.081 3.960 -0.000 0.000 0.255 102 G HA3 0.121 4.081 3.960 -0.000 0.000 0.255 102 G C 0.651 175.750 174.900 0.332 0.000 1.219 102 G CA -0.417 44.810 45.100 0.213 0.000 0.901 102 G HN 0.710 nan 8.290 nan 0.000 0.548 103 E N -0.260 120.097 120.200 0.261 0.000 2.481 103 E HA 0.220 4.570 4.350 -0.000 0.000 0.195 103 E C 1.067 177.894 176.600 0.378 0.000 1.047 103 E CA 0.582 57.162 56.400 0.300 0.000 0.867 103 E CB -0.280 29.546 29.700 0.211 0.000 0.858 103 E HN 1.432 nan 8.360 nan 0.000 0.513 104 G N 0.093 109.023 108.800 0.216 0.000 2.650 104 G HA2 -0.094 3.866 3.960 -0.000 0.000 0.686 104 G HA3 -0.094 3.866 3.960 -0.000 0.000 0.686 104 G C -0.803 173.940 174.900 -0.262 0.000 1.205 104 G CA -0.295 44.567 45.100 -0.397 0.000 0.781 104 G HN 0.139 nan 8.290 nan 0.000 0.648 105 S N 0.884 116.295 115.700 -0.481 0.000 2.647 105 S HA 0.618 5.088 4.470 -0.000 0.000 0.300 105 S C -0.524 173.857 174.600 -0.365 0.000 1.129 105 S CA -0.575 57.487 58.200 -0.230 0.000 1.029 105 S CB 1.095 64.253 63.200 -0.070 0.000 1.007 105 S HN 0.518 nan 8.310 nan 0.000 0.484 106 W N 4.232 125.238 121.300 -0.489 0.000 2.316 106 W HA 0.472 5.132 4.660 -0.000 0.000 0.308 106 W C -0.719 175.682 176.519 -0.197 0.000 1.106 106 W CA -0.643 56.461 57.345 -0.402 0.000 1.262 106 W CB 1.246 30.278 29.460 -0.714 0.000 1.233 106 W HN 0.382 nan 8.180 nan 0.000 0.447 107 L N 4.197 125.537 121.223 0.196 0.000 2.356 107 L HA 0.567 4.907 4.340 -0.000 0.000 0.277 107 L C -0.305 176.764 176.870 0.332 0.000 0.996 107 L CA 0.098 55.087 54.840 0.248 0.000 0.822 107 L CB 1.988 44.169 42.059 0.203 0.000 1.256 107 L HN 0.094 nan 8.230 nan 0.000 0.413 108 T N 4.341 119.115 114.554 0.365 0.000 2.807 108 T HA 0.631 4.981 4.350 -0.000 0.000 0.279 108 T C -0.801 174.003 174.700 0.174 0.000 0.993 108 T CA -0.424 61.817 62.100 0.236 0.000 0.970 108 T CB 1.596 70.501 68.868 0.062 0.000 0.950 108 T HN 0.352 nan 8.240 nan 0.000 0.441 109 V N 4.233 124.243 119.914 0.159 0.000 2.398 109 V HA 0.664 4.784 4.120 -0.000 0.000 0.286 109 V C 0.125 176.314 176.094 0.158 0.000 1.026 109 V CA -0.791 61.591 62.300 0.138 0.000 0.868 109 V CB 1.291 33.182 31.823 0.114 0.000 0.982 109 V HN 0.800 nan 8.190 nan 0.000 0.443 110 V N 1.848 121.859 119.914 0.163 0.000 2.769 110 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 110 V C 0.812 176.994 176.094 0.148 0.000 1.061 110 V CA -0.560 61.864 62.300 0.207 0.000 0.931 110 V CB 1.906 33.901 31.823 0.286 0.000 1.010 110 V HN 0.867 nan 8.190 nan 0.000 0.433 111 E N 1.385 121.663 120.200 0.130 0.000 2.208 111 E HA 0.042 4.392 4.350 -0.000 0.000 0.193 111 E C -0.114 176.536 176.600 0.082 0.000 0.988 111 E CA 0.913 57.366 56.400 0.088 0.000 0.828 111 E CB 0.213 29.952 29.700 0.064 0.000 0.763 111 E HN 0.801 nan 8.360 nan 0.000 0.478 112 D N -0.247 120.215 120.400 0.104 0.000 2.764 112 D HA 0.133 4.773 4.640 -0.000 0.000 0.227 112 D C 0.434 176.816 176.300 0.136 0.000 1.347 112 D CA -0.479 53.574 54.000 0.088 0.000 0.953 112 D CB 1.469 42.301 40.800 0.054 0.000 1.476 112 D HN -0.045 nan 8.370 nan 0.000 0.585 113 L N 2.547 123.861 121.223 0.151 0.000 2.265 113 L HA -0.081 4.259 4.340 -0.000 0.000 0.215 113 L C 1.549 178.594 176.870 0.292 0.000 1.117 113 L CA 0.500 55.483 54.840 0.240 0.000 0.782 113 L CB -0.326 41.908 42.059 0.291 0.000 0.914 113 L HN 0.412 nan 8.230 nan 0.000 0.441 114 N N 0.785 119.574 118.700 0.148 0.000 2.443 114 N HA -0.153 4.587 4.740 -0.000 0.000 0.184 114 N C 1.475 176.992 175.510 0.012 0.000 1.037 114 N CA 1.026 54.113 53.050 0.061 0.000 0.896 114 N CB -0.081 38.380 38.487 -0.042 0.000 0.959 114 N HN 0.444 nan 8.380 nan 0.000 0.442 115 K N 0.285 120.738 120.400 0.089 0.000 2.486 115 K HA 0.097 4.417 4.320 -0.000 0.000 0.194 115 K C 0.133 176.906 176.600 0.288 0.000 1.033 115 K CA 0.071 56.431 56.287 0.120 0.000 1.004 115 K CB 0.475 32.977 32.500 0.003 0.000 0.798 115 K HN -0.070 nan 8.250 nan 0.000 0.495 116 V N 2.077 122.107 119.914 0.194 0.000 2.488 116 V HA 0.170 4.290 4.120 -0.000 0.000 0.277 116 V C -0.406 175.606 176.094 -0.137 0.000 1.046 116 V CA 0.101 62.567 62.300 0.277 0.000 0.986 116 V CB 0.067 32.032 31.823 0.237 0.000 0.989 116 V HN 0.005 nan 8.190 nan 0.000 0.475 117 F N 5.837 125.975 119.950 0.313 0.000 2.581 117 F HA 0.556 5.083 4.527 -0.000 0.000 0.311 117 F C -2.350 173.253 175.800 -0.328 0.000 1.113 117 F CA -2.037 56.000 58.000 0.062 0.000 0.935 117 F CB 2.902 41.957 39.000 0.091 0.000 1.232 117 F HN 0.322 nan 8.300 nan 0.000 0.445 118 P HA 0.292 nan 4.420 nan 0.000 0.278 118 P C -2.848 174.193 177.300 -0.431 0.000 1.258 118 P CA -1.956 60.483 63.100 -1.101 0.000 0.811 118 P CB 0.761 32.099 31.700 -0.604 0.000 1.063 119 P HA 0.252 nan 4.420 nan 0.000 0.277 119 P C -0.378 176.896 177.300 -0.043 0.000 1.240 119 P CA -0.006 63.077 63.100 -0.028 0.000 0.798 119 P CB 0.948 32.599 31.700 -0.082 0.000 0.979 120 E N 0.236 120.451 120.200 0.026 0.000 2.242 120 E HA 0.429 4.779 4.350 -0.000 0.000 0.275 120 E C -0.821 175.794 176.600 0.026 0.000 1.002 120 E CA -0.925 55.481 56.400 0.010 0.000 0.841 120 E CB 1.382 31.093 29.700 0.018 0.000 1.109 120 E HN 0.168 nan 8.360 nan 0.000 0.394 121 V N 1.690 121.600 119.914 -0.006 0.000 2.638 121 V HA 0.698 4.818 4.120 -0.000 0.000 0.306 121 V C -0.662 175.417 176.094 -0.025 0.000 1.052 121 V CA -0.685 61.606 62.300 -0.015 0.000 0.885 121 V CB 1.584 33.365 31.823 -0.071 0.000 0.999 121 V HN 0.759 nan 8.190 nan 0.000 0.424 122 A N 4.016 126.839 122.820 0.005 0.000 2.475 122 A HA 0.939 5.259 4.320 -0.000 0.000 0.301 122 A C -1.182 176.340 177.584 -0.104 0.000 1.059 122 A CA -0.607 51.367 52.037 -0.106 0.000 0.710 122 A CB 2.081 20.981 19.000 -0.166 0.000 1.288 122 A HN 0.659 nan 8.150 nan 0.000 0.408 123 V N 1.283 121.058 119.914 -0.233 0.000 2.581 123 V HA 0.598 4.718 4.120 -0.000 0.000 0.303 123 V C -1.203 174.706 176.094 -0.308 0.000 1.041 123 V CA -0.287 61.969 62.300 -0.072 0.000 0.907 123 V CB 1.269 33.118 31.823 0.043 0.000 0.994 123 V HN 0.686 nan 8.190 nan 0.000 0.442 124 F N 1.719 121.705 119.950 0.059 0.000 2.427 124 F HA 0.462 4.989 4.527 -0.000 0.000 0.348 124 F C 0.663 176.424 175.800 -0.066 0.000 1.125 124 F CA -0.685 57.321 58.000 0.009 0.000 0.989 124 F CB 1.238 40.242 39.000 0.006 0.000 1.165 124 F HN 0.472 nan 8.300 nan 0.000 0.442 125 E N 3.807 124.008 120.200 0.002 0.000 2.404 125 E HA 0.165 4.515 4.350 -0.000 0.000 0.261 125 E C -2.204 174.213 176.600 -0.305 0.000 1.074 125 E CA -1.657 54.615 56.400 -0.212 0.000 0.917 125 E CB 0.254 29.939 29.700 -0.026 0.000 0.965 125 E HN 0.270 nan 8.360 nan 0.000 0.433 126 P HA -0.066 nan 4.420 nan 0.000 0.266 126 P C -0.553 176.597 177.300 -0.249 0.000 1.195 126 P CA 0.128 62.923 63.100 -0.508 0.000 0.768 126 P CB 0.597 31.785 31.700 -0.854 0.000 0.838 127 S N 2.198 117.810 115.700 -0.147 0.000 2.537 127 S HA -0.028 4.442 4.470 -0.000 0.000 0.286 127 S C 1.363 175.943 174.600 -0.034 0.000 1.299 127 S CA -0.215 57.947 58.200 -0.064 0.000 1.067 127 S CB -0.013 63.154 63.200 -0.055 0.000 0.864 127 S HN 0.296 nan 8.310 nan 0.000 0.494 128 E N 4.053 124.262 120.200 0.015 0.000 2.160 128 E HA -0.136 4.214 4.350 -0.000 0.000 0.195 128 E C 2.219 178.842 176.600 0.038 0.000 0.991 128 E CA 1.440 57.869 56.400 0.047 0.000 0.810 128 E CB -0.660 29.078 29.700 0.063 0.000 0.742 128 E HN 0.806 nan 8.360 nan 0.000 0.466 129 A N 1.141 123.972 122.820 0.018 0.000 1.930 129 A HA -0.205 4.115 4.320 -0.000 0.000 0.217 129 A C 2.133 179.736 177.584 0.031 0.000 1.175 129 A CA 1.615 53.661 52.037 0.016 0.000 0.627 129 A CB -0.406 18.583 19.000 -0.017 0.000 0.815 129 A HN 0.287 nan 8.150 nan 0.000 0.443 130 E N -0.144 120.061 120.200 0.008 0.000 2.072 130 E HA -0.159 4.191 4.350 -0.000 0.000 0.191 130 E C 1.870 178.499 176.600 0.048 0.000 0.985 130 E CA 1.156 57.568 56.400 0.021 0.000 0.801 130 E CB -0.194 29.487 29.700 -0.032 0.000 0.750 130 E HN 0.670 nan 8.360 nan 0.000 0.452 131 I N 0.532 121.125 120.570 0.038 0.000 2.226 131 I HA -0.242 3.928 4.170 -0.000 0.000 0.245 131 I C 2.718 178.879 176.117 0.073 0.000 1.100 131 I CA 1.133 62.469 61.300 0.060 0.000 1.374 131 I CB -0.260 37.793 38.000 0.088 0.000 1.057 131 I HN 0.138 nan 8.210 nan 0.000 0.413 132 S N -0.388 115.360 115.700 0.080 0.000 2.383 132 S HA -0.266 4.204 4.470 -0.000 0.000 0.227 132 S C 2.081 176.739 174.600 0.097 0.000 1.026 132 S CA 1.487 59.736 58.200 0.081 0.000 0.981 132 S CB -0.281 62.967 63.200 0.080 0.000 0.818 132 S HN 0.546 nan 8.310 nan 0.000 0.472 133 H N 0.018 119.093 119.070 0.008 0.000 2.465 133 H HA 0.163 4.719 4.556 -0.000 0.000 0.289 133 H C 2.017 177.346 175.328 0.002 0.000 1.022 133 H CA 1.889 57.939 56.048 0.003 0.000 1.340 133 H CB 0.204 29.964 29.762 -0.003 0.000 1.437 133 H HN 0.575 nan 8.280 nan 0.000 0.539 134 T N -4.243 110.347 114.554 0.059 0.000 2.975 134 T HA 0.114 4.464 4.350 -0.000 0.000 0.261 134 T C 0.671 175.376 174.700 0.009 0.000 0.984 134 T CA 0.258 62.366 62.100 0.013 0.000 0.911 134 T CB 0.373 69.272 68.868 0.051 0.000 1.127 134 T HN 0.105 nan 8.240 nan 0.000 0.514 135 Q N 0.385 120.201 119.800 0.027 0.000 2.468 135 Q HA -0.129 4.211 4.340 -0.000 0.000 0.256 135 Q C -0.543 175.481 176.000 0.041 0.000 0.984 135 Q CA 1.140 56.966 55.803 0.038 0.000 1.110 135 Q CB -1.929 26.825 28.738 0.026 0.000 1.527 135 Q HN 0.748 nan 8.270 nan 0.000 0.535 136 K N -1.105 119.311 120.400 0.028 0.000 2.350 136 K HA 0.866 5.186 4.320 -0.000 0.000 0.241 136 K C -0.891 175.700 176.600 -0.015 0.000 0.994 136 K CA -0.274 56.020 56.287 0.011 0.000 0.839 136 K CB 1.905 34.397 32.500 -0.012 0.000 1.244 136 K HN 0.061 nan 8.250 nan 0.000 0.443 137 A N 1.275 124.062 122.820 -0.055 0.000 2.410 137 A HA 0.391 4.711 4.320 -0.000 0.000 0.289 137 A C -0.979 176.454 177.584 -0.252 0.000 1.200 137 A CA -0.658 51.276 52.037 -0.173 0.000 0.751 137 A CB 0.847 19.750 19.000 -0.160 0.000 1.161 137 A HN 0.537 nan 8.150 nan 0.000 0.459 138 T N 3.410 117.807 114.554 -0.261 0.000 2.771 138 T HA 0.510 4.860 4.350 -0.000 0.000 0.291 138 T C -0.102 174.390 174.700 -0.348 0.000 0.954 138 T CA 0.027 61.964 62.100 -0.272 0.000 1.045 138 T CB 0.333 69.095 68.868 -0.175 0.000 0.917 138 T HN 0.388 nan 8.240 nan 0.000 0.484 139 L N 3.537 124.516 121.223 -0.406 0.000 2.343 139 L HA 0.605 4.945 4.340 -0.000 0.000 0.275 139 L C -0.120 176.712 176.870 -0.063 0.000 1.056 139 L CA -0.551 54.101 54.840 -0.314 0.000 0.804 139 L CB 1.442 43.248 42.059 -0.422 0.000 1.203 139 L HN 0.359 nan 8.230 nan 0.000 0.440 140 V N 1.159 121.172 119.914 0.166 0.000 2.555 140 V HA 0.411 4.531 4.120 -0.000 0.000 0.302 140 V C -0.712 175.685 176.094 0.506 0.000 1.038 140 V CA -0.672 61.809 62.300 0.302 0.000 0.887 140 V CB 1.877 33.773 31.823 0.122 0.000 0.991 140 V HN 0.883 nan 8.190 nan 0.000 0.434 141 c N 6.944 125.835 118.600 0.483 0.000 2.345 141 c HA 0.729 5.299 4.570 -0.000 0.000 0.323 141 c C -0.546 173.675 174.090 0.217 0.000 1.276 141 c CA -0.540 55.947 56.329 0.263 0.000 1.543 141 c CB -0.318 42.115 42.510 -0.128 0.000 2.211 141 c HN 0.856 nan 8.230 nan 0.000 0.493 142 L N 5.913 127.296 121.223 0.266 0.000 2.333 142 L HA 0.662 5.002 4.340 -0.000 0.000 0.280 142 L C 0.274 177.243 176.870 0.165 0.000 1.004 142 L CA -0.282 54.684 54.840 0.210 0.000 0.820 142 L CB 1.496 43.700 42.059 0.241 0.000 1.247 142 L HN 0.814 nan 8.230 nan 0.000 0.416 143 A N 2.376 125.297 122.820 0.167 0.000 2.271 143 A HA 0.803 5.123 4.320 -0.000 0.000 0.317 143 A C -0.072 177.716 177.584 0.340 0.000 1.245 143 A CA -0.381 51.775 52.037 0.198 0.000 0.857 143 A CB 0.980 20.054 19.000 0.122 0.000 1.175 143 A HN 0.696 nan 8.150 nan 0.000 0.512 144 T N -1.383 113.335 114.554 0.272 0.000 2.896 144 T HA 0.686 5.036 4.350 -0.000 0.000 0.297 144 T C 0.673 175.455 174.700 0.137 0.000 1.108 144 T CA 0.039 62.243 62.100 0.172 0.000 1.004 144 T CB 1.392 70.309 68.868 0.081 0.000 1.159 144 T HN 2.340 nan 8.240 nan 0.000 0.499 145 G N 0.912 109.701 108.800 -0.017 0.000 2.143 145 G HA2 -0.164 3.796 3.960 -0.000 0.000 0.249 145 G HA3 -0.164 3.796 3.960 -0.000 0.000 0.249 145 G C -0.124 174.788 174.900 0.021 0.000 0.981 145 G CA 0.231 45.289 45.100 -0.070 0.000 0.665 145 G HN 1.436 nan 8.290 nan 0.000 0.528 146 F N -1.083 118.929 119.950 0.105 0.000 2.397 146 F HA 0.857 5.384 4.527 -0.000 0.000 0.331 146 F C -0.400 175.686 175.800 0.476 0.000 1.090 146 F CA -2.540 55.562 58.000 0.172 0.000 1.065 146 F CB 1.245 40.273 39.000 0.047 0.000 1.184 146 F HN 0.138 nan 8.300 nan 0.000 0.499 147 F N 5.234 125.524 119.950 0.567 0.000 2.722 147 F HA 0.567 5.093 4.527 -0.000 0.000 0.336 147 F C -3.031 173.107 175.800 0.564 0.000 1.216 147 F CA -1.852 56.490 58.000 0.570 0.000 1.065 147 F CB 2.017 41.244 39.000 0.378 0.000 1.325 147 F HN 0.390 nan 8.300 nan 0.000 0.524 148 P HA 0.251 nan 4.420 nan 0.000 0.328 148 P C -1.256 175.969 177.300 -0.125 0.000 1.288 148 P CA -0.290 62.251 63.100 -0.931 0.000 0.786 148 P CB 1.363 32.417 31.700 -1.078 0.000 1.388 149 D N -0.494 119.735 120.400 -0.285 0.000 2.713 149 D HA 0.086 4.726 4.640 -0.000 0.000 0.229 149 D C -0.763 175.625 176.300 0.148 0.000 1.136 149 D CA 0.008 53.948 54.000 -0.100 0.000 1.010 149 D CB -1.188 39.290 40.800 -0.536 0.000 1.084 149 D HN 0.145 nan 8.370 nan 0.000 0.495 150 H N 1.214 120.263 119.070 -0.035 0.000 2.340 150 H HA 0.322 4.878 4.556 -0.000 0.000 0.233 150 H C -0.388 174.652 175.328 -0.481 0.000 1.435 150 H CA -0.687 55.163 56.048 -0.329 0.000 1.389 150 H CB 0.007 29.521 29.762 -0.412 0.000 1.491 150 H HN 0.116 nan 8.280 nan 0.000 0.518 151 V N -0.969 118.786 119.914 -0.264 0.000 2.914 151 V HA 0.663 4.783 4.120 -0.000 0.000 0.314 151 V C -0.131 175.851 176.094 -0.186 0.000 1.084 151 V CA -1.029 61.102 62.300 -0.281 0.000 0.963 151 V CB 3.316 34.830 31.823 -0.515 0.000 1.025 151 V HN 0.317 nan 8.190 nan 0.000 0.432 152 E N 2.837 122.969 120.200 -0.114 0.000 2.220 152 E HA 0.510 4.860 4.350 -0.000 0.000 0.256 152 E C -1.241 175.331 176.600 -0.047 0.000 0.881 152 E CA -0.456 55.925 56.400 -0.032 0.000 0.766 152 E CB 2.534 32.278 29.700 0.073 0.000 1.187 152 E HN 0.773 nan 8.360 nan 0.000 0.419 153 L N 2.985 124.181 121.223 -0.045 0.000 2.312 153 L HA 0.507 4.847 4.340 -0.000 0.000 0.281 153 L C -0.578 176.284 176.870 -0.013 0.000 1.070 153 L CA -0.047 54.751 54.840 -0.069 0.000 0.805 153 L CB 0.809 42.820 42.059 -0.081 0.000 1.174 153 L HN 0.612 nan 8.230 nan 0.000 0.434 154 S N 2.074 117.762 115.700 -0.020 0.000 2.588 154 S HA 0.591 5.061 4.470 -0.000 0.000 0.275 154 S C -1.585 173.026 174.600 0.018 0.000 1.130 154 S CA -0.864 57.367 58.200 0.053 0.000 0.855 154 S CB 1.054 64.350 63.200 0.159 0.000 1.116 154 S HN 0.580 nan 8.310 nan 0.000 0.472 155 W N 0.349 121.653 121.300 0.008 0.000 2.606 155 W HA 0.706 5.366 4.660 0.000 0.000 0.332 155 W C -1.483 174.968 176.519 -0.114 0.000 1.052 155 W CA -0.151 57.234 57.345 0.065 0.000 1.223 155 W CB 1.483 30.946 29.460 0.006 0.000 1.383 155 W HN 0.679 nan 8.180 nan 0.000 0.524 156 W N 2.939 124.356 121.300 0.194 0.000 2.619 156 W HA 0.606 5.266 4.660 0.000 0.000 0.327 156 W C -1.288 175.263 176.519 0.054 0.000 1.027 156 W CA -0.901 56.489 57.345 0.074 0.000 1.233 156 W CB 1.321 30.798 29.460 0.029 0.000 1.370 156 W HN -0.171 nan 8.180 nan 0.000 0.453 157 V N 4.887 124.882 119.914 0.134 0.000 2.407 157 V HA 0.253 4.373 4.120 -0.000 0.000 0.291 157 V C -0.069 176.031 176.094 0.010 0.000 1.018 157 V CA -1.244 61.050 62.300 -0.010 0.000 0.842 157 V CB 1.346 33.154 31.823 -0.024 0.000 0.996 157 V HN 0.669 nan 8.190 nan 0.000 0.426 158 N N 4.334 123.006 118.700 -0.047 0.000 2.705 158 N HA -0.225 4.515 4.740 -0.000 0.000 0.255 158 N C 1.227 176.796 175.510 0.099 0.000 1.008 158 N CA 1.387 54.446 53.050 0.015 0.000 0.742 158 N CB -0.979 37.511 38.487 0.005 0.000 0.906 158 N HN 1.515 nan 8.380 nan 0.000 0.541 159 G N -1.523 107.391 108.800 0.190 0.000 2.184 159 G HA2 -0.369 3.591 3.960 -0.000 0.000 0.264 159 G HA3 -0.369 3.591 3.960 -0.000 0.000 0.264 159 G C 0.020 175.154 174.900 0.389 0.000 0.975 159 G CA 1.048 46.301 45.100 0.255 0.000 0.642 159 G HN 0.554 nan 8.290 nan 0.000 0.536 160 K N 0.582 121.128 120.400 0.243 0.000 2.345 160 K HA 0.495 4.815 4.320 -0.000 0.000 0.255 160 K C -0.054 176.361 176.600 -0.309 0.000 0.934 160 K CA -0.702 55.610 56.287 0.043 0.000 0.801 160 K CB 2.090 34.591 32.500 0.002 0.000 1.137 160 K HN 0.269 nan 8.250 nan 0.000 0.424 161 E N 2.168 121.809 120.200 -0.932 0.000 2.414 161 E HA 0.064 4.414 4.350 -0.000 0.000 0.263 161 E C -1.131 175.035 176.600 -0.723 0.000 1.000 161 E CA -0.112 55.476 56.400 -1.354 0.000 0.914 161 E CB 0.859 29.620 29.700 -1.565 0.000 0.948 161 E HN 0.179 nan 8.360 nan 0.000 0.444 162 V N 5.226 124.745 119.914 -0.659 0.000 2.680 162 V HA 0.219 4.339 4.120 -0.000 0.000 0.309 162 V C 0.014 175.782 176.094 -0.543 0.000 1.052 162 V CA -0.366 61.682 62.300 -0.419 0.000 0.908 162 V CB 1.786 33.491 31.823 -0.197 0.000 1.001 162 V HN 0.824 nan 8.190 nan 0.000 0.431 163 H N 1.613 120.633 119.070 -0.084 0.000 2.657 163 H HA 0.206 4.762 4.556 -0.000 0.000 0.262 163 H C 1.219 176.518 175.328 -0.047 0.000 0.965 163 H CA 0.498 56.518 56.048 -0.048 0.000 1.184 163 H CB 0.754 30.487 29.762 -0.048 0.000 1.443 163 H HN 0.553 nan 8.280 nan 0.000 0.462 164 S N 0.040 115.760 115.700 0.034 0.000 2.562 164 S HA 0.320 4.790 4.470 -0.000 0.000 0.281 164 S C 1.344 175.899 174.600 -0.076 0.000 1.333 164 S CA 0.824 59.011 58.200 -0.021 0.000 1.052 164 S CB 0.329 63.506 63.200 -0.040 0.000 0.884 164 S HN 0.764 nan 8.310 nan 0.000 0.506 165 G N 2.263 111.016 108.800 -0.079 0.000 2.143 165 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.249 165 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.249 165 G C -0.108 174.699 174.900 -0.155 0.000 0.981 165 G CA 0.134 45.161 45.100 -0.123 0.000 0.665 165 G HN 1.075 nan 8.290 nan 0.000 0.528 166 V N -0.210 119.646 119.914 -0.097 0.000 2.555 166 V HA 0.723 4.843 4.120 -0.000 0.000 0.302 166 V C 0.089 176.190 176.094 0.012 0.000 1.038 166 V CA -0.507 61.751 62.300 -0.071 0.000 0.887 166 V CB 1.990 33.828 31.823 0.025 0.000 0.991 166 V HN 0.573 nan 8.190 nan 0.000 0.434 167 C N 3.764 123.091 119.300 0.045 0.000 2.432 167 C HA 0.715 5.175 4.460 -0.000 0.000 0.334 167 C C 0.132 175.198 174.990 0.126 0.000 1.155 167 C CA -0.060 59.001 59.018 0.071 0.000 1.335 167 C CB 0.924 28.685 27.740 0.035 0.000 1.964 167 C HN 0.979 nan 8.230 nan 0.000 0.444 168 T N 4.526 119.157 114.554 0.129 0.000 2.823 168 T HA 0.330 4.680 4.350 -0.000 0.000 0.279 168 T C -0.703 174.058 174.700 0.102 0.000 0.998 168 T CA -0.306 61.875 62.100 0.136 0.000 0.994 168 T CB 1.008 69.957 68.868 0.136 0.000 0.960 168 T HN 0.655 nan 8.240 nan 0.000 0.448 169 D N 4.402 124.862 120.400 0.101 0.000 2.583 169 D HA 0.028 4.668 4.640 -0.000 0.000 0.232 169 D C -1.321 175.032 176.300 0.088 0.000 1.128 169 D CA -1.162 52.891 54.000 0.089 0.000 0.859 169 D CB 0.857 41.714 40.800 0.096 0.000 1.169 169 D HN 0.253 nan 8.370 nan 0.000 0.481 170 P HA -0.100 nan 4.420 nan 0.000 0.223 170 P C -0.351 177.001 177.300 0.087 0.000 1.151 170 P CA 1.161 64.308 63.100 0.078 0.000 0.787 170 P CB 0.356 32.097 31.700 0.069 0.000 0.788 171 Q N -1.349 118.507 119.800 0.092 0.000 2.340 171 Q HA 0.520 4.860 4.340 -0.000 0.000 0.276 171 Q C -3.003 173.069 176.000 0.119 0.000 1.048 171 Q CA -2.619 53.245 55.803 0.101 0.000 0.832 171 Q CB 0.043 28.842 28.738 0.102 0.000 1.373 171 Q HN -0.129 nan 8.270 nan 0.000 0.409 172 P HA 0.272 nan 4.420 nan 0.000 0.274 172 P C -0.958 176.460 177.300 0.196 0.000 1.246 172 P CA -0.551 62.660 63.100 0.186 0.000 0.795 172 P CB 0.572 32.391 31.700 0.198 0.000 1.006 173 L N -1.340 119.983 121.223 0.167 0.000 2.344 173 L HA 0.619 4.959 4.340 -0.000 0.000 0.272 173 L C 0.224 177.158 176.870 0.106 0.000 1.035 173 L CA -0.799 54.118 54.840 0.129 0.000 0.807 173 L CB 0.416 42.516 42.059 0.068 0.000 1.237 173 L HN 0.151 nan 8.230 nan 0.000 0.442 174 K N 1.189 121.614 120.400 0.041 0.000 2.234 174 K HA 0.200 4.520 4.320 -0.000 0.000 0.282 174 K C 0.425 176.958 176.600 -0.112 0.000 1.039 174 K CA -0.199 56.024 56.287 -0.108 0.000 0.928 174 K CB 1.332 33.767 32.500 -0.109 0.000 1.039 174 K HN 0.722 nan 8.250 nan 0.000 0.470 175 E N 1.886 121.985 120.200 -0.169 0.000 2.107 175 E HA -0.168 4.182 4.350 -0.000 0.000 0.191 175 E C -0.136 176.396 176.600 -0.113 0.000 0.982 175 E CA 1.077 57.400 56.400 -0.130 0.000 0.809 175 E CB 0.258 29.866 29.700 -0.153 0.000 0.756 175 E HN 0.456 nan 8.360 nan 0.000 0.459 176 Q N -0.096 119.623 119.800 -0.136 0.000 2.798 176 Q HA 0.149 4.488 4.340 -0.000 0.000 0.250 176 Q C -2.240 173.699 176.000 -0.101 0.000 1.006 176 Q CA -1.496 54.242 55.803 -0.109 0.000 0.759 176 Q CB 1.667 30.332 28.738 -0.121 0.000 1.201 176 Q HN -0.002 nan 8.270 nan 0.000 0.486 177 P HA -0.129 nan 4.420 nan 0.000 0.225 177 P C 0.655 177.929 177.300 -0.043 0.000 1.148 177 P CA 0.766 63.835 63.100 -0.052 0.000 0.779 177 P CB 0.313 31.997 31.700 -0.026 0.000 0.780 178 A N -1.456 121.336 122.820 -0.047 0.000 2.291 178 A HA 0.198 4.517 4.320 -0.000 0.000 0.220 178 A C 0.462 178.018 177.584 -0.047 0.000 1.262 178 A CA 0.450 52.464 52.037 -0.038 0.000 0.867 178 A CB -1.039 17.940 19.000 -0.034 0.000 0.888 178 A HN 0.158 nan 8.150 nan 0.000 0.487 179 L N -1.650 119.535 121.223 -0.064 0.000 2.388 179 L HA 0.348 4.688 4.340 -0.000 0.000 0.264 179 L C 1.198 178.024 176.870 -0.074 0.000 0.998 179 L CA -0.704 54.092 54.840 -0.075 0.000 0.817 179 L CB 1.565 43.562 42.059 -0.104 0.000 1.338 179 L HN 0.172 nan 8.230 nan 0.000 0.414 180 N N 1.020 119.684 118.700 -0.061 0.000 2.084 180 N HA -0.161 4.579 4.740 -0.000 0.000 0.190 180 N C 0.480 175.946 175.510 -0.073 0.000 1.030 180 N CA 1.965 54.992 53.050 -0.038 0.000 0.849 180 N CB 0.140 38.615 38.487 -0.021 0.000 1.012 180 N HN 0.801 nan 8.380 nan 0.000 0.423 181 D N -1.307 118.984 120.400 -0.181 0.000 2.525 181 D HA 0.134 4.774 4.640 -0.000 0.000 0.229 181 D C -0.117 175.819 176.300 -0.607 0.000 1.202 181 D CA -0.305 53.441 54.000 -0.423 0.000 0.828 181 D CB 0.034 40.589 40.800 -0.408 0.000 1.008 181 D HN -0.068 nan 8.370 nan 0.000 0.493 182 S N 0.861 116.346 115.700 -0.358 0.000 2.563 182 S HA -0.029 4.441 4.470 -0.000 0.000 0.294 182 S C 0.591 174.905 174.600 -0.476 0.000 1.279 182 S CA -0.466 57.514 58.200 -0.367 0.000 1.069 182 S CB 0.319 63.336 63.200 -0.305 0.000 0.828 182 S HN 0.203 nan 8.310 nan 0.000 0.497 183 R N 2.533 122.814 120.500 -0.366 0.000 2.679 183 R HA 0.265 4.605 4.340 -0.000 0.000 0.269 183 R C -0.769 175.242 176.300 -0.481 0.000 1.076 183 R CA -0.021 55.912 56.100 -0.278 0.000 1.160 183 R CB 0.351 30.526 30.300 -0.209 0.000 1.054 183 R HN 0.608 nan 8.270 nan 0.000 0.507 184 Y N -0.728 119.315 120.300 -0.429 0.000 2.528 184 Y HA 0.576 5.125 4.550 -0.000 0.000 0.335 184 Y C 0.189 175.643 175.900 -0.744 0.000 1.093 184 Y CA -0.844 56.870 58.100 -0.644 0.000 1.134 184 Y CB 1.919 39.832 38.460 -0.912 0.000 1.253 184 Y HN 0.608 nan 8.280 nan 0.000 0.478 185 A N 1.906 124.620 122.820 -0.176 0.000 2.386 185 A HA 0.811 5.131 4.320 -0.000 0.000 0.311 185 A C -2.096 175.598 177.584 0.183 0.000 1.068 185 A CA -0.639 51.404 52.037 0.009 0.000 0.743 185 A CB 1.439 20.450 19.000 0.018 0.000 1.258 185 A HN 0.645 nan 8.150 nan 0.000 0.429 186 L N 1.658 123.069 121.223 0.313 0.000 2.422 186 L HA 0.779 5.119 4.340 -0.000 0.000 0.264 186 L C -0.003 176.977 176.870 0.184 0.000 0.984 186 L CA 0.179 55.186 54.840 0.279 0.000 0.819 186 L CB 2.344 44.620 42.059 0.363 0.000 1.330 186 L HN 0.946 nan 8.230 nan 0.000 0.410 187 S N 2.222 118.006 115.700 0.140 0.000 2.566 187 S HA 0.927 5.397 4.470 -0.000 0.000 0.298 187 S C -0.726 173.962 174.600 0.147 0.000 1.083 187 S CA -0.521 57.754 58.200 0.124 0.000 0.978 187 S CB 1.838 65.086 63.200 0.080 0.000 1.073 187 S HN 0.798 nan 8.310 nan 0.000 0.491 188 S N 0.363 116.185 115.700 0.203 0.000 2.546 188 S HA 0.736 5.206 4.470 -0.000 0.000 0.274 188 S C -1.560 173.277 174.600 0.395 0.000 1.121 188 S CA -0.873 57.511 58.200 0.307 0.000 0.887 188 S CB 1.130 64.562 63.200 0.387 0.000 1.094 188 S HN 0.819 nan 8.310 nan 0.000 0.474 189 R N 1.516 122.173 120.500 0.262 0.000 2.637 189 R HA 0.727 5.067 4.340 -0.000 0.000 0.291 189 R C -1.366 174.779 176.300 -0.257 0.000 0.963 189 R CA -0.722 55.410 56.100 0.052 0.000 0.901 189 R CB 1.453 31.731 30.300 -0.037 0.000 1.160 189 R HN 0.442 nan 8.270 nan 0.000 0.457 190 L N 1.467 122.255 121.223 -0.725 0.000 2.325 190 L HA 0.549 4.889 4.340 -0.000 0.000 0.281 190 L C -0.876 175.685 176.870 -0.514 0.000 1.004 190 L CA -0.387 53.910 54.840 -0.906 0.000 0.823 190 L CB 1.405 42.417 42.059 -1.746 0.000 1.236 190 L HN 0.587 nan 8.230 nan 0.000 0.415 191 R N 4.456 124.760 120.500 -0.328 0.000 2.445 191 R HA 0.826 5.166 4.340 -0.000 0.000 0.308 191 R C -1.239 174.959 176.300 -0.170 0.000 0.961 191 R CA -0.564 55.402 56.100 -0.224 0.000 0.862 191 R CB 1.466 31.673 30.300 -0.155 0.000 1.144 191 R HN 0.658 nan 8.270 nan 0.000 0.447 192 V N 0.524 120.370 119.914 -0.113 0.000 3.141 192 V HA 0.616 4.736 4.120 -0.000 0.000 0.312 192 V C -0.068 176.043 176.094 0.029 0.000 1.157 192 V CA -1.026 61.248 62.300 -0.044 0.000 1.041 192 V CB 1.693 33.578 31.823 0.104 0.000 1.071 192 V HN 0.900 nan 8.190 nan 0.000 0.441 193 S N 1.164 116.904 115.700 0.067 0.000 2.568 193 S HA 0.433 4.903 4.470 -0.000 0.000 0.282 193 S C 1.400 176.121 174.600 0.202 0.000 1.338 193 S CA 0.183 58.452 58.200 0.116 0.000 1.045 193 S CB 0.980 64.255 63.200 0.124 0.000 0.873 193 S HN 2.024 nan 8.310 nan 0.000 0.516 194 A N 3.081 125.997 122.820 0.161 0.000 1.908 194 A HA -0.063 4.257 4.320 -0.000 0.000 0.218 194 A C 2.346 180.076 177.584 0.242 0.000 1.181 194 A CA 2.231 54.392 52.037 0.207 0.000 0.627 194 A CB -2.000 17.086 19.000 0.144 0.000 0.818 194 A HN 0.937 nan 8.150 nan 0.000 0.445 195 T N -1.061 113.609 114.554 0.193 0.000 2.620 195 T HA -0.248 4.102 4.350 -0.000 0.000 0.267 195 T C 1.582 176.415 174.700 0.222 0.000 1.044 195 T CA 2.065 64.270 62.100 0.176 0.000 1.161 195 T CB -0.429 68.534 68.868 0.159 0.000 0.862 195 T HN 0.511 nan 8.240 nan 0.000 0.438 196 F N 0.074 120.117 119.950 0.154 0.000 2.206 196 F HA 0.028 4.555 4.527 -0.000 0.000 0.298 196 F C 2.254 178.235 175.800 0.301 0.000 1.090 196 F CA 1.103 59.221 58.000 0.196 0.000 1.323 196 F CB -0.179 38.947 39.000 0.209 0.000 1.028 196 F HN 0.345 nan 8.300 nan 0.000 0.492 197 W N 1.193 122.696 121.300 0.337 0.000 2.388 197 W HA -0.166 4.494 4.660 -0.000 0.000 0.294 197 W C 1.505 178.100 176.519 0.126 0.000 1.212 197 W CA 1.210 58.675 57.345 0.200 0.000 1.271 197 W CB -0.466 29.009 29.460 0.024 0.000 1.126 197 W HN 0.113 nan 8.180 nan 0.000 0.535 198 Q N 0.446 120.219 119.800 -0.045 0.000 2.482 198 Q HA -0.107 4.233 4.340 -0.000 0.000 0.209 198 Q C 0.351 176.245 176.000 -0.175 0.000 0.961 198 Q CA 0.285 55.990 55.803 -0.163 0.000 0.945 198 Q CB -0.262 28.490 28.738 0.023 0.000 1.012 198 Q HN -0.006 nan 8.270 nan 0.000 0.515 199 N N 1.161 119.762 118.700 -0.166 0.000 2.414 199 N HA 0.056 4.796 4.740 -0.000 0.000 0.256 199 N C -2.058 173.360 175.510 -0.153 0.000 1.029 199 N CA -2.135 50.821 53.050 -0.156 0.000 0.948 199 N CB 1.201 39.581 38.487 -0.178 0.000 1.102 199 N HN -0.098 nan 8.380 nan 0.000 0.496 200 P HA -0.007 nan 4.420 nan 0.000 0.242 200 P C 0.644 178.005 177.300 0.103 0.000 1.197 200 P CA 0.499 63.581 63.100 -0.031 0.000 0.765 200 P CB 0.441 32.095 31.700 -0.078 0.000 0.936 201 R N -0.471 120.055 120.500 0.043 0.000 2.189 201 R HA 0.076 4.416 4.340 -0.000 0.000 0.218 201 R C 0.462 176.860 176.300 0.164 0.000 1.074 201 R CA 0.435 56.606 56.100 0.117 0.000 0.991 201 R CB -0.499 29.805 30.300 0.007 0.000 0.883 201 R HN 0.299 nan 8.270 nan 0.000 0.457 202 N N 1.771 120.451 118.700 -0.034 0.000 2.458 202 N HA -0.008 4.732 4.740 -0.000 0.000 0.270 202 N C -0.549 174.782 175.510 -0.298 0.000 1.102 202 N CA 0.231 53.107 53.050 -0.290 0.000 0.967 202 N CB 0.875 38.962 38.487 -0.667 0.000 1.078 202 N HN 0.171 nan 8.380 nan 0.000 0.471 203 H N 2.699 121.317 119.070 -0.753 0.000 2.459 203 H HA 0.341 4.897 4.556 -0.000 0.000 0.332 203 H C -1.131 173.751 175.328 -0.743 0.000 1.094 203 H CA -0.431 55.006 56.048 -1.019 0.000 1.224 203 H CB 0.592 29.596 29.762 -1.262 0.000 1.449 203 H HN 0.302 nan 8.280 nan 0.000 0.484 204 F N 3.916 123.419 119.950 -0.744 0.000 2.518 204 F HA 0.406 4.933 4.527 -0.000 0.000 0.323 204 F C 0.268 175.862 175.800 -0.344 0.000 1.129 204 F CA -0.792 57.067 58.000 -0.236 0.000 0.920 204 F CB 1.610 40.688 39.000 0.130 0.000 1.160 204 F HN 0.368 nan 8.300 nan 0.000 0.440 205 R N 2.768 123.307 120.500 0.065 0.000 2.513 205 R HA 0.689 5.029 4.340 -0.000 0.000 0.301 205 R C -1.338 175.004 176.300 0.070 0.000 0.968 205 R CA -0.614 55.506 56.100 0.033 0.000 0.872 205 R CB 1.208 31.514 30.300 0.010 0.000 1.177 205 R HN 0.935 nan 8.270 nan 0.000 0.444 206 c N 2.847 121.303 118.600 -0.240 0.000 2.307 206 c HA 0.526 5.096 4.570 -0.000 0.000 0.340 206 c C -0.127 173.771 174.090 -0.319 0.000 1.275 206 c CA -0.757 55.206 56.329 -0.608 0.000 1.811 206 c CB 0.687 42.386 42.510 -1.351 0.000 2.372 206 c HN 0.905 nan 8.230 nan 0.000 0.531 207 Q N 2.814 122.479 119.800 -0.225 0.000 2.322 207 Q HA 0.688 5.028 4.340 -0.000 0.000 0.265 207 Q C -1.591 174.316 176.000 -0.156 0.000 0.985 207 Q CA -0.490 55.211 55.803 -0.170 0.000 0.849 207 Q CB 1.806 30.448 28.738 -0.160 0.000 1.274 207 Q HN 0.793 nan 8.270 nan 0.000 0.449 208 V N 4.126 123.941 119.914 -0.165 0.000 2.350 208 V HA 0.200 4.320 4.120 -0.000 0.000 0.285 208 V C -0.483 175.514 176.094 -0.161 0.000 1.014 208 V CA -0.774 61.428 62.300 -0.164 0.000 0.831 208 V CB 1.190 32.899 31.823 -0.190 0.000 1.000 208 V HN 0.809 nan 8.190 nan 0.000 0.433 209 Q N 4.144 123.846 119.800 -0.164 0.000 2.307 209 Q HA 0.363 4.703 4.340 -0.000 0.000 0.259 209 Q C -1.199 174.618 176.000 -0.306 0.000 0.998 209 Q CA 0.125 55.775 55.803 -0.253 0.000 0.923 209 Q CB 0.793 29.376 28.738 -0.258 0.000 1.196 209 Q HN 0.598 nan 8.270 nan 0.000 0.416 210 F N 4.915 124.570 119.950 -0.491 0.000 2.436 210 F HA 0.451 4.978 4.527 -0.000 0.000 0.340 210 F C -1.546 173.915 175.800 -0.564 0.000 1.113 210 F CA -0.919 56.825 58.000 -0.427 0.000 1.022 210 F CB 0.823 39.663 39.000 -0.266 0.000 1.128 210 F HN 0.531 nan 8.300 nan 0.000 0.466 211 Y N 5.261 125.006 120.300 -0.925 0.000 2.385 211 Y HA 0.568 5.118 4.550 -0.000 0.000 0.341 211 Y C 0.642 175.911 175.900 -1.051 0.000 0.965 211 Y CA -0.258 57.378 58.100 -0.774 0.000 1.180 211 Y CB 1.113 39.175 38.460 -0.664 0.000 1.139 211 Y HN 0.761 nan 8.280 nan 0.000 0.502 212 G N 2.296 110.714 108.800 -0.638 0.000 3.286 212 G HA2 0.517 4.477 3.960 -0.000 0.000 0.166 212 G HA3 0.517 4.477 3.960 -0.000 0.000 0.166 212 G C -0.595 174.241 174.900 -0.106 0.000 1.155 212 G CA -1.031 43.826 45.100 -0.406 0.000 0.871 212 G HN 0.429 nan 8.290 nan 0.000 0.637 213 L N 1.421 122.615 121.223 -0.049 0.000 2.452 213 L HA 0.346 4.686 4.340 -0.000 0.000 0.267 213 L C 1.166 178.019 176.870 -0.027 0.000 1.188 213 L CA -0.491 54.331 54.840 -0.029 0.000 0.821 213 L CB 1.100 43.121 42.059 -0.064 0.000 1.102 213 L HN 0.596 nan 8.230 nan 0.000 0.470 214 S N -0.102 115.600 115.700 0.002 0.000 2.669 214 S HA 0.108 4.578 4.470 -0.000 0.000 0.270 214 S C 0.791 175.392 174.600 0.002 0.000 1.225 214 S CA -0.588 57.616 58.200 0.006 0.000 0.991 214 S CB 1.480 64.694 63.200 0.022 0.000 0.987 214 S HN 0.733 nan 8.310 nan 0.000 0.552 215 E N 0.872 121.074 120.200 0.004 0.000 2.160 215 E HA -0.199 4.151 4.350 -0.000 0.000 0.195 215 E C 1.188 177.802 176.600 0.023 0.000 0.991 215 E CA 1.444 57.848 56.400 0.007 0.000 0.810 215 E CB -0.225 29.480 29.700 0.007 0.000 0.742 215 E HN 0.698 nan 8.360 nan 0.000 0.466 216 N N 1.068 119.784 118.700 0.026 0.000 2.515 216 N HA -0.055 4.685 4.740 -0.000 0.000 0.185 216 N C -0.413 175.126 175.510 0.050 0.000 1.109 216 N CA 0.408 53.478 53.050 0.034 0.000 0.903 216 N CB 0.099 38.602 38.487 0.027 0.000 0.969 216 N HN 0.154 nan 8.380 nan 0.000 0.450 217 D N 1.935 122.371 120.400 0.059 0.000 2.348 217 D HA 0.018 4.658 4.640 -0.000 0.000 0.253 217 D C 0.396 176.778 176.300 0.137 0.000 1.161 217 D CA 0.111 54.166 54.000 0.092 0.000 0.876 217 D CB 1.191 42.048 40.800 0.095 0.000 1.160 217 D HN 0.092 nan 8.370 nan 0.000 0.459 218 E N 2.456 122.739 120.200 0.139 0.000 2.452 218 E HA -0.018 4.332 4.350 -0.000 0.000 0.261 218 E C -1.242 175.532 176.600 0.290 0.000 0.987 218 E CA 0.088 56.580 56.400 0.154 0.000 0.926 218 E CB 0.488 30.242 29.700 0.090 0.000 0.934 218 E HN 0.404 nan 8.360 nan 0.000 0.452 219 W N 5.379 126.682 121.300 0.005 0.000 3.089 219 W HA 0.224 4.884 4.660 -0.000 0.000 0.333 219 W C -1.114 175.406 176.519 0.000 0.000 1.053 219 W CA -0.313 57.032 57.345 0.002 0.000 1.257 219 W CB 1.429 30.891 29.460 0.002 0.000 1.281 219 W HN 0.649 nan 8.180 nan 0.000 0.427 220 T N 0.534 114.796 114.554 -0.488 0.000 3.393 220 T HA 0.091 4.441 4.350 -0.000 0.000 0.298 220 T C -0.032 174.383 174.700 -0.475 0.000 1.004 220 T CA -0.215 61.678 62.100 -0.344 0.000 0.956 220 T CB 0.768 69.545 68.868 -0.152 0.000 1.182 220 T HN 0.458 nan 8.240 nan 0.000 0.497 221 Q N 0.782 120.019 119.800 -0.938 0.000 2.312 221 Q HA 0.282 4.622 4.340 -0.000 0.000 0.236 221 Q C 0.220 176.113 176.000 -0.177 0.000 0.965 221 Q CA -0.170 55.276 55.803 -0.594 0.000 0.894 221 Q CB 0.921 29.193 28.738 -0.777 0.000 1.225 221 Q HN 0.015 nan 8.270 nan 0.000 0.478 222 D N 0.774 121.151 120.400 -0.038 0.000 2.117 222 D HA -0.100 4.540 4.640 -0.000 0.000 0.198 222 D C 0.093 176.482 176.300 0.148 0.000 0.982 222 D CA 1.022 55.055 54.000 0.055 0.000 0.828 222 D CB 0.065 40.886 40.800 0.035 0.000 0.967 222 D HN 0.548 nan 8.370 nan 0.000 0.464 223 R N 0.607 121.228 120.500 0.202 0.000 2.784 223 R HA 0.431 4.771 4.340 -0.000 0.000 0.266 223 R C 0.062 176.545 176.300 0.304 0.000 1.044 223 R CA -0.468 55.771 56.100 0.230 0.000 1.151 223 R CB 0.369 30.813 30.300 0.240 0.000 1.037 223 R HN -0.097 nan 8.270 nan 0.000 0.478 224 A N 1.908 124.822 122.820 0.157 0.000 2.561 224 A HA -0.004 4.316 4.320 -0.000 0.000 0.234 224 A C 0.112 177.623 177.584 -0.123 0.000 1.055 224 A CA -0.098 51.974 52.037 0.057 0.000 0.756 224 A CB 0.081 19.082 19.000 0.001 0.000 0.986 224 A HN 0.777 nan 8.150 nan 0.000 0.505 225 K N 3.459 123.613 120.400 -0.411 0.000 2.436 225 K HA 0.118 4.438 4.320 -0.000 0.000 0.282 225 K C -2.132 174.057 176.600 -0.686 0.000 1.044 225 K CA -1.205 54.392 56.287 -1.150 0.000 1.028 225 K CB 0.399 32.386 32.500 -0.856 0.000 0.919 225 K HN 0.415 nan 8.250 nan 0.000 0.474 226 P HA -0.005 nan 4.420 nan 0.000 0.241 226 P C -0.119 177.139 177.300 -0.071 0.000 1.760 226 P CA -0.288 62.658 63.100 -0.257 0.000 1.081 226 P CB -0.184 31.402 31.700 -0.190 0.000 1.975 227 V N 0.061 119.915 119.914 -0.099 0.000 3.214 227 V HA 0.368 4.488 4.120 -0.000 0.000 0.306 227 V C 0.571 176.679 176.094 0.024 0.000 1.078 227 V CA -0.391 61.873 62.300 -0.061 0.000 1.077 227 V CB -0.254 31.512 31.823 -0.095 0.000 1.121 227 V HN 0.184 nan 8.190 nan 0.000 0.468 228 T N 4.449 118.969 114.554 -0.058 0.000 2.866 228 T HA 0.335 4.685 4.350 -0.000 0.000 0.293 228 T C -0.008 174.632 174.700 -0.100 0.000 1.005 228 T CA 0.619 62.639 62.100 -0.133 0.000 1.162 228 T CB -0.605 68.169 68.868 -0.157 0.000 0.968 228 T HN 1.041 nan 8.240 nan 0.000 0.530 229 Q N 2.048 121.785 119.800 -0.105 0.000 2.702 229 Q HA 0.575 4.915 4.340 -0.000 0.000 0.289 229 Q C -1.726 174.199 176.000 -0.125 0.000 0.923 229 Q CA -1.055 54.692 55.803 -0.093 0.000 0.787 229 Q CB 1.178 29.892 28.738 -0.040 0.000 1.476 229 Q HN 0.489 nan 8.270 nan 0.000 0.402 230 I N 1.431 121.921 120.570 -0.132 0.000 2.377 230 I HA 0.509 4.679 4.170 -0.000 0.000 0.293 230 I C -0.815 175.226 176.117 -0.127 0.000 0.987 230 I CA -1.161 60.050 61.300 -0.149 0.000 1.185 230 I CB 1.991 39.886 38.000 -0.174 0.000 1.341 230 I HN 0.384 nan 8.210 nan 0.000 0.455 231 V N 4.956 124.792 119.914 -0.130 0.000 2.495 231 V HA 0.537 4.657 4.120 -0.000 0.000 0.298 231 V C -0.184 175.832 176.094 -0.129 0.000 1.031 231 V CA -0.379 61.851 62.300 -0.116 0.000 0.871 231 V CB 1.780 33.538 31.823 -0.109 0.000 0.988 231 V HN 0.774 nan 8.190 nan 0.000 0.432 232 S N 1.991 117.622 115.700 -0.116 0.000 2.599 232 S HA 0.947 5.417 4.470 -0.000 0.000 0.287 232 S C -0.386 174.158 174.600 -0.093 0.000 1.105 232 S CA -0.450 57.675 58.200 -0.125 0.000 0.899 232 S CB 2.113 65.233 63.200 -0.133 0.000 1.100 232 S HN 1.166 nan 8.310 nan 0.000 0.482 233 A N 1.430 124.190 122.820 -0.100 0.000 2.498 233 A HA 0.852 5.172 4.320 -0.000 0.000 0.298 233 A C -0.965 176.594 177.584 -0.040 0.000 1.075 233 A CA -0.794 51.206 52.037 -0.063 0.000 0.714 233 A CB 1.368 20.320 19.000 -0.079 0.000 1.299 233 A HN 0.861 nan 8.150 nan 0.000 0.407 234 E N 0.119 120.325 120.200 0.010 0.000 2.416 234 E HA 0.826 5.176 4.350 -0.000 0.000 0.273 234 E C -0.783 175.868 176.600 0.085 0.000 0.935 234 E CA -0.996 55.411 56.400 0.011 0.000 0.784 234 E CB 2.204 31.924 29.700 0.033 0.000 1.301 234 E HN 1.310 nan 8.360 nan 0.000 0.454 235 A N 0.933 123.805 122.820 0.086 0.000 2.549 235 A HA 0.595 4.915 4.320 -0.000 0.000 0.297 235 A C -2.144 175.572 177.584 0.220 0.000 1.061 235 A CA -0.848 51.348 52.037 0.265 0.000 0.690 235 A CB 0.862 20.090 19.000 0.380 0.000 1.287 235 A HN 0.595 nan 8.150 nan 0.000 0.402 236 W N 0.921 122.389 121.300 0.280 0.000 2.496 236 W HA 0.546 5.205 4.660 -0.000 0.000 0.327 236 W C 1.005 177.465 176.519 -0.097 0.000 1.086 236 W CA 0.393 57.856 57.345 0.197 0.000 1.222 236 W CB 1.640 31.164 29.460 0.107 0.000 1.304 236 W HN 1.107 nan 8.180 nan 0.000 0.547 237 G N 2.172 111.002 108.800 0.050 0.000 2.568 237 G HA2 0.192 4.152 3.960 -0.000 0.000 0.231 237 G HA3 0.192 4.152 3.960 -0.000 0.000 0.231 237 G C -0.734 173.790 174.900 -0.627 0.000 1.261 237 G CA -0.266 44.442 45.100 -0.654 0.000 0.855 237 G HN 0.530 nan 8.290 nan 0.000 0.576 238 R N 0.988 120.900 120.500 -0.979 0.000 2.515 238 R HA 0.483 4.823 4.340 -0.000 0.000 0.291 238 R C 0.843 176.964 176.300 -0.298 0.000 1.046 238 R CA -0.144 55.679 56.100 -0.462 0.000 0.914 238 R CB 1.409 31.556 30.300 -0.256 0.000 1.191 238 R HN 0.554 nan 8.270 nan 0.000 0.435 239 A N 2.866 125.598 122.820 -0.145 0.000 2.016 239 A HA 0.003 4.323 4.320 -0.000 0.000 0.217 239 A C 0.592 178.173 177.584 -0.006 0.000 1.162 239 A CA 0.755 52.752 52.037 -0.067 0.000 0.662 239 A CB -0.151 18.818 19.000 -0.051 0.000 0.812 239 A HN 0.708 nan 8.150 nan 0.000 0.450 240 D N 0.000 120.403 120.400 0.006 0.000 6.856 240 D HA 0.000 4.640 4.640 -0.000 0.000 0.175 240 D CA 0.000 54.032 54.000 0.052 0.000 0.868 240 D CB 0.000 40.836 40.800 0.059 0.000 0.688 240 D HN 0.000 nan 8.370 nan 0.000 0.683