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 3lus_1_A DATA FIRST_RESID 2 DATA SEQUENCE RNKNXSTIYQ TSATASAGRN GVVSTEDKLL ELNLSYPKEX GGSGTATNPE DATA SEQUENCE QLFAVGYAAC FSNAILHVAR EAKVALKEAP VTATVGIGPN GQGGFALSVA DATA SEQUENCE LAAHIALEDE QARQLVTVAH QVCPYSNAVR GNIDVQVSVN GLAL 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 R HA 0.000 nan 4.340 nan 0.000 0.208 2 R C 0.000 176.301 176.300 0.002 0.000 0.893 2 R CA 0.000 56.102 56.100 0.003 0.000 0.921 2 R CB 0.000 30.300 30.300 0.001 0.000 0.687 3 N N -0.059 118.640 118.700 -0.001 0.000 2.250 3 N HA 0.144 4.876 4.740 -0.013 0.000 0.190 3 N C 0.229 175.736 175.510 -0.004 0.000 1.116 3 N CA -0.150 52.898 53.050 -0.004 0.000 0.881 3 N CB 0.959 39.442 38.487 -0.006 0.000 1.006 3 N HN 0.324 nan 8.380 nan 0.000 0.491 4 K N 1.703 122.102 120.400 -0.002 0.000 2.258 4 K HA 0.127 4.439 4.320 -0.013 0.000 0.284 4 K C -0.324 176.275 176.600 -0.001 0.000 1.051 4 K CA -0.473 55.812 56.287 -0.003 0.000 0.923 4 K CB 0.554 33.053 32.500 -0.002 0.000 1.046 4 K HN -0.022 nan 8.250 nan 0.000 0.474 8 T N 6.022 120.581 114.554 0.009 0.000 2.752 8 T HA 0.326 4.668 4.350 -0.013 0.000 0.295 8 T C 1.639 176.358 174.700 0.030 0.000 0.923 8 T CA -0.130 61.978 62.100 0.014 0.000 1.112 8 T CB 0.282 69.147 68.868 -0.004 0.000 0.884 8 T HN 0.593 nan 8.240 nan 0.000 0.525 9 I N 2.065 122.666 120.570 0.052 0.000 2.480 9 I HA 0.098 4.260 4.170 -0.013 0.000 0.251 9 I C 0.268 176.473 176.117 0.147 0.000 1.124 9 I CA 0.681 62.027 61.300 0.076 0.000 1.444 9 I CB 0.201 38.241 38.000 0.066 0.000 1.098 9 I HN 0.542 nan 8.210 nan 0.000 0.428 10 Y N 0.980 121.279 120.300 -0.003 0.000 2.470 10 Y HA 0.534 5.076 4.550 -0.013 0.000 0.341 10 Y C -0.875 175.026 175.900 0.002 0.000 1.021 10 Y CA -1.082 57.018 58.100 0.000 0.000 1.025 10 Y CB 1.175 39.636 38.460 0.002 0.000 1.266 10 Y HN -0.067 nan 8.280 nan 0.000 0.448 11 Q N 3.679 123.123 119.800 -0.594 0.000 2.372 11 Q HA 0.644 4.976 4.340 -0.013 0.000 0.273 11 Q C -1.713 173.867 176.000 -0.700 0.000 1.078 11 Q CA -0.624 54.869 55.803 -0.516 0.000 0.806 11 Q CB 2.538 31.138 28.738 -0.231 0.000 1.332 11 Q HN 0.879 nan 8.270 nan 0.000 0.435 12 T N 0.498 114.769 114.554 -0.471 0.000 2.816 12 T HA 0.751 5.093 4.350 -0.013 0.000 0.299 12 T C -1.676 172.935 174.700 -0.150 0.000 1.230 12 T CA -0.142 61.773 62.100 -0.308 0.000 1.007 12 T CB 1.677 70.393 68.868 -0.253 0.000 1.289 12 T HN 0.720 nan 8.240 nan 0.000 0.508 13 S N 0.600 116.249 115.700 -0.085 0.000 2.556 13 S HA 0.920 5.382 4.470 -0.013 0.000 0.271 13 S C -1.093 173.492 174.600 -0.026 0.000 1.135 13 S CA -0.522 57.647 58.200 -0.052 0.000 0.858 13 S CB 1.514 64.683 63.200 -0.051 0.000 1.114 13 S HN 1.393 nan 8.310 nan 0.000 0.468 14 A N 1.014 123.823 122.820 -0.019 0.000 2.539 14 A HA 0.893 5.205 4.320 -0.013 0.000 0.296 14 A C -0.657 176.920 177.584 -0.012 0.000 1.073 14 A CA -0.802 51.230 52.037 -0.008 0.000 0.700 14 A CB 1.751 20.752 19.000 0.002 0.000 1.296 14 A HN 0.878 nan 8.150 nan 0.000 0.405 15 T N 0.865 115.414 114.554 -0.009 0.000 2.861 15 T HA 0.752 5.094 4.350 -0.013 0.000 0.287 15 T C -0.369 174.324 174.700 -0.012 0.000 1.003 15 T CA 0.151 62.245 62.100 -0.012 0.000 0.977 15 T CB 1.625 70.487 68.868 -0.011 0.000 0.996 15 T HN 1.559 nan 8.240 nan 0.000 0.448 16 A N 1.255 124.066 122.820 -0.015 0.000 2.435 16 A HA 0.776 5.088 4.320 -0.013 0.000 0.304 16 A C 0.634 178.207 177.584 -0.018 0.000 1.064 16 A CA -0.594 51.431 52.037 -0.019 0.000 0.727 16 A CB 1.417 20.402 19.000 -0.026 0.000 1.284 16 A HN 0.891 nan 8.150 nan 0.000 0.415 17 S N -0.161 115.529 115.700 -0.018 0.000 2.687 17 S HA 0.422 4.884 4.470 -0.013 0.000 0.247 17 S C 0.718 175.309 174.600 -0.014 0.000 1.050 17 S CA 0.728 58.920 58.200 -0.014 0.000 1.063 17 S CB 0.493 63.687 63.200 -0.010 0.000 1.039 17 S HN 1.817 nan 8.310 nan 0.000 0.580 18 A N 1.151 123.959 122.820 -0.021 0.000 2.676 18 A HA 0.759 5.071 4.320 -0.013 0.000 0.297 18 A C 1.362 178.925 177.584 -0.036 0.000 1.132 18 A CA 0.055 52.081 52.037 -0.018 0.000 0.972 18 A CB -0.871 18.122 19.000 -0.013 0.000 1.197 18 A HN 1.249 nan 8.150 nan 0.000 0.524 19 G N 1.307 110.081 108.800 -0.043 0.000 2.672 19 G HA2 -0.399 3.553 3.960 -0.013 0.000 0.324 19 G HA3 -0.399 3.553 3.960 -0.013 0.000 0.324 19 G C 0.963 175.787 174.900 -0.127 0.000 1.286 19 G CA 0.936 45.994 45.100 -0.071 0.000 1.004 19 G HN 0.612 nan 8.290 nan 0.000 0.548 20 R N 0.896 121.262 120.500 -0.223 0.000 2.323 20 R HA 0.116 4.448 4.340 -0.013 0.000 0.198 20 R C 0.816 176.871 176.300 -0.408 0.000 0.988 20 R CA 0.714 56.584 56.100 -0.383 0.000 1.041 20 R CB -0.017 29.869 30.300 -0.691 0.000 0.926 20 R HN 0.280 nan 8.270 nan 0.000 0.476 21 N N 0.204 118.758 118.700 -0.244 0.000 2.646 21 N HA 0.206 4.938 4.740 -0.013 0.000 0.303 21 N C -0.978 174.501 175.510 -0.051 0.000 1.921 21 N CA -0.052 52.918 53.050 -0.134 0.000 0.872 21 N CB 1.237 39.713 38.487 -0.019 0.000 1.327 21 N HN 0.228 nan 8.380 nan 0.000 0.492 22 G N -1.424 107.342 108.800 -0.057 0.000 2.510 22 G HA2 0.336 4.288 3.960 -0.013 0.000 0.277 22 G HA3 0.336 4.288 3.960 -0.013 0.000 0.277 22 G C -1.575 173.307 174.900 -0.030 0.000 1.223 22 G CA -0.324 44.758 45.100 -0.030 0.000 0.887 22 G HN -0.019 nan 8.290 nan 0.000 0.485 23 V N -0.247 119.655 119.914 -0.020 0.000 2.716 23 V HA 0.738 4.850 4.120 -0.013 0.000 0.304 23 V C -0.198 175.886 176.094 -0.017 0.000 1.053 23 V CA -0.624 61.666 62.300 -0.016 0.000 0.984 23 V CB 1.391 33.209 31.823 -0.008 0.000 1.021 23 V HN 0.863 nan 8.190 nan 0.000 0.467 24 V N 3.259 123.165 119.914 -0.013 0.000 2.808 24 V HA 0.868 4.980 4.120 -0.013 0.000 0.308 24 V C -0.616 175.478 176.094 -0.001 0.000 1.099 24 V CA 0.171 62.465 62.300 -0.010 0.000 0.920 24 V CB 2.467 34.282 31.823 -0.013 0.000 1.014 24 V HN 1.186 nan 8.190 nan 0.000 0.425 25 S N 2.811 118.511 115.700 0.001 0.000 2.537 25 S HA 0.648 5.110 4.470 -0.013 0.000 0.270 25 S C -0.463 174.142 174.600 0.007 0.000 1.142 25 S CA -0.160 58.044 58.200 0.006 0.000 0.870 25 S CB 1.708 64.910 63.200 0.004 0.000 1.112 25 S HN 1.482 nan 8.310 nan 0.000 0.466 26 T N -0.054 114.509 114.554 0.014 0.000 2.919 26 T HA 0.320 4.663 4.350 -0.013 0.000 0.302 26 T C 0.915 175.620 174.700 0.008 0.000 1.031 26 T CA -0.417 61.691 62.100 0.014 0.000 1.127 26 T CB 0.365 69.251 68.868 0.029 0.000 0.952 26 T HN 0.728 nan 8.240 nan 0.000 0.540 27 E N 1.132 121.332 120.200 -0.000 0.000 2.265 27 E HA -0.159 4.183 4.350 -0.013 0.000 0.196 27 E C 1.523 178.124 176.600 0.003 0.000 0.996 27 E CA 1.194 57.592 56.400 -0.003 0.000 0.832 27 E CB -0.032 29.662 29.700 -0.011 0.000 0.756 27 E HN 0.875 nan 8.360 nan 0.000 0.491 28 D N 0.699 121.105 120.400 0.009 0.000 2.363 28 D HA -0.134 4.499 4.640 -0.013 0.000 0.220 28 D C 0.430 176.741 176.300 0.019 0.000 0.994 28 D CA 0.395 54.405 54.000 0.017 0.000 0.890 28 D CB -0.083 40.735 40.800 0.030 0.000 0.906 28 D HN 0.004 nan 8.370 nan 0.000 0.530 29 K N -1.587 118.823 120.400 0.017 0.000 3.426 29 K HA -0.223 4.089 4.320 -0.013 0.000 0.315 29 K C 1.138 177.750 176.600 0.021 0.000 1.293 29 K CA 0.666 56.963 56.287 0.016 0.000 0.955 29 K CB -1.527 30.980 32.500 0.012 0.000 1.238 29 K HN 0.158 nan 8.250 nan 0.000 0.441 30 L N 0.688 121.928 121.223 0.028 0.000 2.081 30 L HA -0.048 4.284 4.340 -0.013 0.000 0.212 30 L C 0.621 177.508 176.870 0.029 0.000 1.080 30 L CA 1.888 56.747 54.840 0.031 0.000 0.754 30 L CB -0.081 42.005 42.059 0.045 0.000 0.893 30 L HN 0.341 nan 8.230 nan 0.000 0.433 31 L N 0.066 121.307 121.223 0.030 0.000 2.349 31 L HA 0.444 4.776 4.340 -0.013 0.000 0.278 31 L C -1.081 175.802 176.870 0.021 0.000 0.996 31 L CA -0.133 54.723 54.840 0.028 0.000 0.825 31 L CB 1.467 43.548 42.059 0.037 0.000 1.243 31 L HN 0.171 nan 8.230 nan 0.000 0.412 32 E N 6.290 126.500 120.200 0.016 0.000 2.241 32 E HA 0.627 4.969 4.350 -0.013 0.000 0.263 32 E C -1.451 175.155 176.600 0.009 0.000 0.882 32 E CA -0.549 55.857 56.400 0.011 0.000 0.769 32 E CB 2.335 32.041 29.700 0.009 0.000 1.185 32 E HN 0.476 nan 8.360 nan 0.000 0.415 33 L N 2.282 123.509 121.223 0.006 0.000 2.409 33 L HA 0.464 4.796 4.340 -0.013 0.000 0.262 33 L C -0.433 176.435 176.870 -0.003 0.000 0.992 33 L CA -1.132 53.711 54.840 0.004 0.000 0.817 33 L CB 2.061 44.124 42.059 0.007 0.000 1.350 33 L HN 0.435 nan 8.230 nan 0.000 0.411 34 N N 2.835 121.532 118.700 -0.004 0.000 2.498 34 N HA 0.596 5.328 4.740 -0.013 0.000 0.287 34 N C -1.082 174.416 175.510 -0.020 0.000 1.097 34 N CA -0.330 52.713 53.050 -0.011 0.000 0.973 34 N CB 1.996 40.480 38.487 -0.006 0.000 1.153 34 N HN 0.346 nan 8.380 nan 0.000 0.472 35 L N 0.674 121.876 121.223 -0.036 0.000 2.342 35 L HA 0.581 4.914 4.340 -0.013 0.000 0.271 35 L C 0.307 177.131 176.870 -0.078 0.000 1.008 35 L CA -0.717 54.086 54.840 -0.062 0.000 0.818 35 L CB 1.895 43.899 42.059 -0.093 0.000 1.296 35 L HN 0.579 nan 8.230 nan 0.000 0.427 36 S N 0.003 115.650 115.700 -0.089 0.000 2.570 36 S HA 0.568 5.030 4.470 -0.013 0.000 0.270 36 S C -1.148 173.391 174.600 -0.103 0.000 1.149 36 S CA -0.840 57.314 58.200 -0.075 0.000 0.837 36 S CB 1.060 64.265 63.200 0.009 0.000 1.124 36 S HN 0.342 nan 8.310 nan 0.000 0.465 37 Y N 2.406 122.697 120.300 -0.013 0.000 2.497 37 Y HA 0.317 4.859 4.550 -0.013 0.000 0.334 37 Y C -1.674 174.220 175.900 -0.010 0.000 1.199 37 Y CA -0.864 57.226 58.100 -0.018 0.000 1.425 37 Y CB 0.324 38.770 38.460 -0.022 0.000 1.291 37 Y HN 0.514 nan 8.280 nan 0.000 0.562 38 P HA 0.015 nan 4.420 nan 0.000 0.274 38 P C 0.225 177.578 177.300 0.088 0.000 1.246 38 P CA -0.411 62.744 63.100 0.092 0.000 0.795 38 P CB 1.049 32.789 31.700 0.066 0.000 1.006 39 K N 0.259 120.693 120.400 0.056 0.000 2.074 39 K HA -0.141 4.171 4.320 -0.013 0.000 0.209 39 K C 0.702 177.320 176.600 0.029 0.000 1.048 39 K CA 1.526 57.835 56.287 0.036 0.000 0.926 39 K CB -0.386 32.130 32.500 0.027 0.000 0.713 39 K HN 0.566 nan 8.250 nan 0.000 0.444 43 G N 0.546 109.354 108.800 0.014 0.000 2.531 43 G HA2 0.471 4.423 3.960 -0.013 0.000 0.281 43 G HA3 0.471 4.423 3.960 -0.013 0.000 0.281 43 G C 1.347 176.286 174.900 0.064 0.000 1.382 43 G CA 0.855 46.004 45.100 0.083 0.000 1.045 43 G HN 0.710 nan 8.290 nan 0.000 0.533 44 S N -2.033 113.711 115.700 0.074 0.000 2.470 44 S HA 0.234 4.696 4.470 -0.013 0.000 0.225 44 S C 1.923 176.547 174.600 0.041 0.000 1.006 44 S CA 1.076 59.304 58.200 0.047 0.000 0.934 44 S CB -0.084 63.142 63.200 0.042 0.000 0.778 44 S HN 2.266 nan 8.310 nan 0.000 0.517 45 G N 1.690 110.521 108.800 0.051 0.000 2.203 45 G HA2 -0.318 3.634 3.960 -0.013 0.000 0.263 45 G HA3 -0.318 3.634 3.960 -0.013 0.000 0.263 45 G C 0.666 175.583 174.900 0.028 0.000 1.012 45 G CA 0.894 46.018 45.100 0.039 0.000 0.749 45 G HN 1.033 nan 8.290 nan 0.000 0.512 46 T N -3.709 110.861 114.554 0.026 0.000 3.107 46 T HA 0.698 5.040 4.350 -0.013 0.000 0.249 46 T C 0.938 175.646 174.700 0.014 0.000 1.096 46 T CA 1.291 63.402 62.100 0.019 0.000 1.012 46 T CB 0.604 69.483 68.868 0.018 0.000 0.977 46 T HN 1.812 nan 8.240 nan 0.000 0.527 47 A N 0.143 122.970 122.820 0.012 0.000 2.568 47 A HA 0.733 5.045 4.320 -0.013 0.000 0.291 47 A C -0.120 177.464 177.584 0.001 0.000 1.159 47 A CA -0.635 51.404 52.037 0.004 0.000 0.679 47 A CB 0.830 19.828 19.000 -0.003 0.000 1.285 47 A HN 0.116 nan 8.150 nan 0.000 0.428 48 T N -0.446 114.107 114.554 -0.002 0.000 2.771 48 T HA 0.567 4.909 4.350 -0.013 0.000 0.290 48 T C -0.019 174.668 174.700 -0.020 0.000 1.005 48 T CA 0.412 62.512 62.100 -0.000 0.000 0.944 48 T CB 0.005 68.879 68.868 0.011 0.000 1.147 48 T HN 1.198 nan 8.240 nan 0.000 0.534 49 N N -0.666 118.026 118.700 -0.013 0.000 2.825 49 N HA 0.451 5.183 4.740 -0.013 0.000 0.253 49 N C -2.723 172.783 175.510 -0.007 0.000 1.426 49 N CA -1.346 51.681 53.050 -0.040 0.000 0.851 49 N CB 0.907 39.366 38.487 -0.047 0.000 1.470 49 N HN 0.098 nan 8.380 nan 0.000 0.517 50 P HA -0.039 nan 4.420 nan 0.000 0.218 50 P C 0.421 177.763 177.300 0.069 0.000 1.149 50 P CA 1.218 64.325 63.100 0.013 0.000 0.817 50 P CB 0.249 31.927 31.700 -0.035 0.000 0.785 51 E N -0.545 119.688 120.200 0.054 0.000 2.072 51 E HA -0.155 4.187 4.350 -0.013 0.000 0.191 51 E C 2.165 178.861 176.600 0.159 0.000 0.985 51 E CA 1.095 57.560 56.400 0.109 0.000 0.801 51 E CB -0.716 29.026 29.700 0.069 0.000 0.750 51 E HN 0.344 nan 8.360 nan 0.000 0.452 52 Q N -0.123 119.740 119.800 0.105 0.000 2.119 52 Q HA -0.090 4.242 4.340 -0.013 0.000 0.201 52 Q C 2.235 178.306 176.000 0.118 0.000 0.972 52 Q CA 0.872 56.733 55.803 0.097 0.000 0.847 52 Q CB -0.104 28.669 28.738 0.058 0.000 0.903 52 Q HN 0.299 nan 8.270 nan 0.000 0.433 53 L N -0.482 120.816 121.223 0.126 0.000 2.079 53 L HA -0.202 4.130 4.340 -0.013 0.000 0.210 53 L C 2.240 179.246 176.870 0.228 0.000 1.081 53 L CA 1.025 55.951 54.840 0.144 0.000 0.752 53 L CB -0.369 41.765 42.059 0.125 0.000 0.896 53 L HN 0.201 nan 8.230 nan 0.000 0.433 54 F N 0.458 120.480 119.950 0.121 0.000 2.163 54 F HA -0.130 4.391 4.527 -0.010 0.000 0.297 54 F C 2.406 178.350 175.800 0.240 0.000 1.094 54 F CA 0.940 59.062 58.000 0.204 0.000 1.290 54 F CB -0.328 38.765 39.000 0.155 0.000 1.017 54 F HN -0.008 nan 8.300 nan 0.000 0.483 55 A N -0.325 122.613 122.820 0.196 0.000 1.908 55 A HA -0.142 4.171 4.320 -0.013 0.000 0.218 55 A C 2.344 179.930 177.584 0.003 0.000 1.181 55 A CA 2.057 54.137 52.037 0.073 0.000 0.627 55 A CB -1.352 17.702 19.000 0.090 0.000 0.818 55 A HN 0.246 nan 8.150 nan 0.000 0.445 56 V N -0.317 119.614 119.914 0.029 0.000 2.307 56 V HA -0.143 3.970 4.120 -0.013 0.000 0.245 56 V C 2.807 178.879 176.094 -0.036 0.000 1.045 56 V CA 2.009 64.313 62.300 0.006 0.000 1.024 56 V CB -1.297 30.546 31.823 0.032 0.000 0.651 56 V HN 0.614 nan 8.190 nan 0.000 0.449 57 G N -2.167 106.618 108.800 -0.025 0.000 2.402 57 G HA2 -0.282 3.670 3.960 -0.013 0.000 0.216 57 G HA3 -0.282 3.670 3.960 -0.013 0.000 0.216 57 G C 1.634 176.211 174.900 -0.538 0.000 1.162 57 G CA 0.885 45.912 45.100 -0.121 0.000 0.777 57 G HN 0.545 nan 8.290 nan 0.000 0.539 58 Y N 1.346 121.229 120.300 -0.696 0.000 2.200 58 Y HA -0.033 4.510 4.550 -0.011 0.000 0.290 58 Y C 3.103 178.763 175.900 -0.401 0.000 1.137 58 Y CA 0.780 58.401 58.100 -0.797 0.000 1.163 58 Y CB 0.090 38.194 38.460 -0.594 0.000 0.988 58 Y HN 0.297 nan 8.280 nan 0.000 0.518 59 A N 0.318 123.082 122.820 -0.093 0.000 1.908 59 A HA -0.242 4.070 4.320 -0.013 0.000 0.218 59 A C 2.297 179.871 177.584 -0.017 0.000 1.181 59 A CA 1.874 53.879 52.037 -0.054 0.000 0.627 59 A CB -1.267 17.706 19.000 -0.045 0.000 0.818 59 A HN 0.561 nan 8.150 nan 0.000 0.445 60 A N -1.495 121.281 122.820 -0.073 0.000 1.898 60 A HA -0.152 4.160 4.320 -0.013 0.000 0.216 60 A C 2.382 179.921 177.584 -0.075 0.000 1.181 60 A CA 1.557 53.555 52.037 -0.064 0.000 0.620 60 A CB -1.311 17.647 19.000 -0.070 0.000 0.819 60 A HN 0.708 nan 8.150 nan 0.000 0.442 61 C N -1.869 117.328 119.300 -0.171 0.000 2.446 61 C HA -0.036 4.416 4.460 -0.013 0.000 0.277 61 C C 2.385 177.405 174.990 0.050 0.000 1.275 61 C CA 1.152 60.084 59.018 -0.142 0.000 1.727 61 C CB -1.443 26.038 27.740 -0.433 0.000 2.010 61 C HN 0.621 nan 8.230 nan 0.000 0.486 62 F N 0.861 120.789 119.950 -0.036 0.000 2.206 62 F HA 0.009 4.520 4.527 -0.027 0.000 0.298 62 F C 2.686 178.479 175.800 -0.013 0.000 1.090 62 F CA 1.808 59.820 58.000 0.020 0.000 1.323 62 F CB -0.658 38.332 39.000 -0.016 0.000 1.028 62 F HN 0.224 nan 8.300 nan 0.000 0.492 63 S N 0.292 116.015 115.700 0.038 0.000 2.348 63 S HA -0.221 4.241 4.470 -0.013 0.000 0.221 63 S C 2.051 176.610 174.600 -0.068 0.000 1.033 63 S CA 1.750 59.927 58.200 -0.039 0.000 1.010 63 S CB -0.510 62.690 63.200 -0.001 0.000 0.891 63 S HN 0.445 nan 8.310 nan 0.000 0.442 64 N N 1.849 120.523 118.700 -0.043 0.000 2.061 64 N HA -0.087 4.645 4.740 -0.013 0.000 0.193 64 N C 1.887 177.379 175.510 -0.030 0.000 1.030 64 N CA 1.555 54.584 53.050 -0.034 0.000 0.856 64 N CB -0.979 37.488 38.487 -0.034 0.000 1.023 64 N HN 0.531 nan 8.380 nan 0.000 0.424 65 A N 0.897 123.679 122.820 -0.063 0.000 1.902 65 A HA -0.083 4.229 4.320 -0.013 0.000 0.217 65 A C 2.377 179.906 177.584 -0.092 0.000 1.181 65 A CA 1.033 53.034 52.037 -0.059 0.000 0.623 65 A CB -0.673 18.275 19.000 -0.086 0.000 0.818 65 A HN 0.257 nan 8.150 nan 0.000 0.443 66 I N -0.434 119.997 120.570 -0.232 0.000 2.226 66 I HA -0.249 3.913 4.170 -0.013 0.000 0.245 66 I C 2.315 178.371 176.117 -0.102 0.000 1.100 66 I CA 1.089 62.260 61.300 -0.216 0.000 1.374 66 I CB -0.292 37.547 38.000 -0.267 0.000 1.057 66 I HN 0.279 nan 8.210 nan 0.000 0.413 67 L N -0.273 120.911 121.223 -0.065 0.000 2.141 67 L HA -0.235 4.097 4.340 -0.013 0.000 0.209 67 L C 2.693 179.557 176.870 -0.009 0.000 1.094 67 L CA 1.218 56.038 54.840 -0.034 0.000 0.763 67 L CB -0.853 41.193 42.059 -0.020 0.000 0.908 67 L HN 0.332 nan 8.230 nan 0.000 0.437 68 H N 0.044 119.074 119.070 -0.066 0.000 2.290 68 H HA -0.168 4.379 4.556 -0.015 0.000 0.298 68 H C 2.041 177.342 175.328 -0.045 0.000 1.087 68 H CA 2.232 58.250 56.048 -0.049 0.000 1.291 68 H CB -0.195 29.540 29.762 -0.044 0.000 1.369 68 H HN 0.011 nan 8.280 nan 0.000 0.492 69 V N 0.796 120.590 119.914 -0.199 0.000 2.427 69 V HA -0.177 3.936 4.120 -0.013 0.000 0.248 69 V C 2.794 178.783 176.094 -0.175 0.000 1.051 69 V CA 1.432 63.595 62.300 -0.228 0.000 1.048 69 V CB -1.293 30.471 31.823 -0.098 0.000 0.666 69 V HN 0.702 nan 8.190 nan 0.000 0.456 70 A N 0.206 122.952 122.820 -0.122 0.000 1.883 70 A HA -0.257 4.055 4.320 -0.013 0.000 0.217 70 A C 2.391 179.916 177.584 -0.098 0.000 1.186 70 A CA 2.019 54.001 52.037 -0.091 0.000 0.624 70 A CB -0.542 18.418 19.000 -0.067 0.000 0.822 70 A HN 0.484 nan 8.150 nan 0.000 0.444 71 R N -0.614 119.819 120.500 -0.111 0.000 2.091 71 R HA -0.133 4.199 4.340 -0.013 0.000 0.238 71 R C 2.034 178.263 176.300 -0.117 0.000 1.136 71 R CA 1.448 57.490 56.100 -0.097 0.000 0.959 71 R CB -0.275 29.977 30.300 -0.081 0.000 0.856 71 R HN 0.494 nan 8.270 nan 0.000 0.437 72 E N 0.209 120.294 120.200 -0.192 0.000 2.150 72 E HA -0.114 4.228 4.350 -0.013 0.000 0.193 72 E C 1.565 178.102 176.600 -0.105 0.000 0.985 72 E CA 1.214 57.512 56.400 -0.171 0.000 0.814 72 E CB -0.070 29.470 29.700 -0.267 0.000 0.752 72 E HN 0.337 nan 8.360 nan 0.000 0.466 73 A N 0.478 123.240 122.820 -0.097 0.000 2.251 73 A HA 0.035 4.347 4.320 -0.013 0.000 0.209 73 A C 0.485 178.039 177.584 -0.050 0.000 1.187 73 A CA 0.070 52.068 52.037 -0.065 0.000 0.823 73 A CB -0.227 18.737 19.000 -0.061 0.000 0.846 73 A HN 0.172 nan 8.150 nan 0.000 0.486 74 K N -1.072 119.296 120.400 -0.053 0.000 3.117 74 K HA -0.121 4.191 4.320 -0.013 0.000 0.269 74 K C -0.722 175.857 176.600 -0.035 0.000 1.098 74 K CA 0.611 56.873 56.287 -0.040 0.000 0.785 74 K CB -2.012 30.469 32.500 -0.032 0.000 1.242 74 K HN 0.244 nan 8.250 nan 0.000 0.491 75 V N 1.113 121.003 119.914 -0.041 0.000 2.370 75 V HA 0.419 4.531 4.120 -0.013 0.000 0.279 75 V C 0.513 176.588 176.094 -0.032 0.000 1.029 75 V CA -0.358 61.921 62.300 -0.034 0.000 0.870 75 V CB 1.485 33.285 31.823 -0.037 0.000 0.984 75 V HN 0.356 nan 8.190 nan 0.000 0.451 76 A N 6.461 129.266 122.820 -0.025 0.000 2.376 76 A HA 0.598 4.910 4.320 -0.013 0.000 0.298 76 A C -0.682 176.890 177.584 -0.020 0.000 1.271 76 A CA -0.090 51.934 52.037 -0.022 0.000 0.926 76 A CB -0.195 18.795 19.000 -0.017 0.000 1.141 76 A HN 0.651 nan 8.150 nan 0.000 0.539 77 L N 2.850 124.059 121.223 -0.023 0.000 2.325 77 L HA 0.384 4.716 4.340 -0.013 0.000 0.281 77 L C 1.163 178.023 176.870 -0.016 0.000 1.004 77 L CA -0.149 54.678 54.840 -0.020 0.000 0.823 77 L CB 1.308 43.351 42.059 -0.027 0.000 1.236 77 L HN 0.818 nan 8.230 nan 0.000 0.415 78 K N 2.028 122.421 120.400 -0.012 0.000 2.025 78 K HA 0.027 4.339 4.320 -0.013 0.000 0.207 78 K C -0.149 176.445 176.600 -0.009 0.000 1.049 78 K CA 1.232 57.513 56.287 -0.010 0.000 0.933 78 K CB 0.434 32.929 32.500 -0.008 0.000 0.714 78 K HN 0.579 nan 8.250 nan 0.000 0.438 79 E N -1.756 118.439 120.200 -0.007 0.000 2.408 79 E HA 0.396 4.738 4.350 -0.013 0.000 0.275 79 E C -1.687 174.911 176.600 -0.003 0.000 0.935 79 E CA -0.638 55.760 56.400 -0.004 0.000 0.775 79 E CB 2.113 31.814 29.700 0.002 0.000 1.277 79 E HN 0.125 nan 8.360 nan 0.000 0.455 80 A N 2.142 124.961 122.820 -0.003 0.000 3.082 80 A HA 0.504 4.816 4.320 -0.013 0.000 0.328 80 A C -2.582 175.014 177.584 0.019 0.000 1.089 80 A CA -1.350 50.685 52.037 -0.004 0.000 0.802 80 A CB 0.266 19.243 19.000 -0.038 0.000 1.138 80 A HN 0.149 nan 8.150 nan 0.000 0.474 81 P HA 0.308 nan 4.420 nan 0.000 0.267 81 P C -0.475 176.890 177.300 0.109 0.000 1.205 81 P CA 0.202 63.349 63.100 0.078 0.000 0.765 81 P CB 1.225 32.984 31.700 0.099 0.000 0.828 82 V N 3.642 123.608 119.914 0.087 0.000 2.638 82 V HA 0.337 4.450 4.120 -0.013 0.000 0.306 82 V C -0.012 176.111 176.094 0.048 0.000 1.052 82 V CA -0.391 61.956 62.300 0.079 0.000 0.885 82 V CB 2.342 34.236 31.823 0.119 0.000 0.999 82 V HN 0.405 nan 8.190 nan 0.000 0.424 83 T N 4.353 118.929 114.554 0.036 0.000 2.749 83 T HA 0.692 5.034 4.350 -0.013 0.000 0.287 83 T C 0.043 174.701 174.700 -0.070 0.000 0.970 83 T CA -0.165 61.941 62.100 0.009 0.000 0.980 83 T CB 1.332 70.234 68.868 0.058 0.000 0.924 83 T HN 0.931 nan 8.240 nan 0.000 0.456 84 A N 3.227 125.996 122.820 -0.085 0.000 2.317 84 A HA 0.733 5.045 4.320 -0.013 0.000 0.327 84 A C 0.113 177.659 177.584 -0.064 0.000 1.178 84 A CA -0.683 51.267 52.037 -0.145 0.000 0.817 84 A CB 0.812 19.696 19.000 -0.193 0.000 1.189 84 A HN 0.679 nan 8.150 nan 0.000 0.489 85 T N 1.990 116.507 114.554 -0.061 0.000 2.809 85 T HA 0.537 4.879 4.350 -0.013 0.000 0.284 85 T C -0.735 173.983 174.700 0.031 0.000 0.992 85 T CA -0.279 61.818 62.100 -0.006 0.000 0.957 85 T CB 1.113 69.974 68.868 -0.012 0.000 0.942 85 T HN 0.452 nan 8.240 nan 0.000 0.439 86 V N 2.635 122.596 119.914 0.078 0.000 2.540 86 V HA 0.845 4.957 4.120 -0.013 0.000 0.302 86 V C 0.525 176.679 176.094 0.101 0.000 1.035 86 V CA -0.666 61.716 62.300 0.136 0.000 0.873 86 V CB 1.975 33.949 31.823 0.251 0.000 0.992 86 V HN 1.011 nan 8.190 nan 0.000 0.428 87 G N 3.359 112.214 108.800 0.092 0.000 2.453 87 G HA2 0.814 4.766 3.960 -0.013 0.000 0.323 87 G HA3 0.814 4.766 3.960 -0.013 0.000 0.323 87 G C -1.438 173.505 174.900 0.073 0.000 1.198 87 G CA -0.609 44.534 45.100 0.072 0.000 0.959 87 G HN 0.709 nan 8.290 nan 0.000 0.482 88 I N 0.580 121.192 120.570 0.070 0.000 2.582 88 I HA 0.801 4.963 4.170 -0.013 0.000 0.292 88 I C 0.048 176.236 176.117 0.118 0.000 1.066 88 I CA -0.515 60.835 61.300 0.084 0.000 1.053 88 I CB 2.091 40.123 38.000 0.054 0.000 1.241 88 I HN 0.820 nan 8.210 nan 0.000 0.421 89 G N 6.061 114.961 108.800 0.167 0.000 2.600 89 G HA2 0.546 4.498 3.960 -0.013 0.000 0.293 89 G HA3 0.546 4.498 3.960 -0.013 0.000 0.293 89 G C -3.278 171.753 174.900 0.218 0.000 1.408 89 G CA -0.857 44.362 45.100 0.198 0.000 0.782 89 G HN 0.347 nan 8.290 nan 0.000 0.482 90 P HA 0.173 nan 4.420 nan 0.000 0.275 90 P C -0.202 177.001 177.300 -0.161 0.000 1.228 90 P CA -0.307 62.644 63.100 -0.248 0.000 0.786 90 P CB 1.243 32.787 31.700 -0.260 0.000 0.927 91 N N 1.223 119.793 118.700 -0.216 0.000 2.336 91 N HA 0.061 4.793 4.740 -0.013 0.000 0.189 91 N C 1.266 176.710 175.510 -0.110 0.000 1.113 91 N CA 0.415 53.394 53.050 -0.118 0.000 0.858 91 N CB -0.729 37.704 38.487 -0.090 0.000 0.970 91 N HN 0.686 nan 8.380 nan 0.000 0.471 92 G N 0.033 108.750 108.800 -0.138 0.000 2.162 92 G HA2 -0.295 3.657 3.960 -0.013 0.000 0.260 92 G HA3 -0.295 3.657 3.960 -0.013 0.000 0.260 92 G C 0.451 175.297 174.900 -0.089 0.000 0.976 92 G CA 0.629 45.669 45.100 -0.099 0.000 0.655 92 G HN 0.501 nan 8.290 nan 0.000 0.533 93 Q N -0.925 118.811 119.800 -0.108 0.000 2.149 93 Q HA 0.425 4.758 4.340 -0.013 0.000 0.221 93 Q C 1.590 177.530 176.000 -0.101 0.000 0.807 93 Q CA 0.781 56.534 55.803 -0.084 0.000 1.000 93 Q CB 0.990 29.690 28.738 -0.064 0.000 1.157 93 Q HN 1.588 nan 8.270 nan 0.000 0.487 94 G N 0.077 108.782 108.800 -0.157 0.000 2.201 94 G HA2 -0.190 3.762 3.960 -0.013 0.000 0.212 94 G HA3 -0.190 3.762 3.960 -0.013 0.000 0.212 94 G C 0.401 175.162 174.900 -0.231 0.000 0.994 94 G CA -0.203 44.799 45.100 -0.163 0.000 0.644 94 G HN 0.650 nan 8.290 nan 0.000 0.508 95 G N -0.887 107.747 108.800 -0.277 0.000 2.990 95 G HA2 0.792 4.744 3.960 -0.013 0.000 0.208 95 G HA3 0.792 4.744 3.960 -0.013 0.000 0.208 95 G C -0.905 173.617 174.900 -0.631 0.000 1.334 95 G CA -1.062 43.878 45.100 -0.266 0.000 1.024 95 G HN 0.440 nan 8.290 nan 0.000 0.574 96 F N -0.949 118.992 119.950 -0.015 0.000 2.613 96 F HA 0.736 5.255 4.527 -0.014 0.000 0.310 96 F C 0.296 176.079 175.800 -0.027 0.000 1.085 96 F CA -0.611 57.379 58.000 -0.015 0.000 0.945 96 F CB 2.633 41.627 39.000 -0.011 0.000 1.298 96 F HN 0.682 nan 8.300 nan 0.000 0.455 97 A N 2.135 125.052 122.820 0.162 0.000 2.539 97 A HA 0.881 5.193 4.320 -0.013 0.000 0.296 97 A C -1.805 175.813 177.584 0.057 0.000 1.073 97 A CA -0.699 51.377 52.037 0.065 0.000 0.700 97 A CB 1.491 20.509 19.000 0.031 0.000 1.296 97 A HN 0.723 nan 8.150 nan 0.000 0.405 98 L N 1.705 122.936 121.223 0.013 0.000 2.322 98 L HA 0.643 4.975 4.340 -0.013 0.000 0.279 98 L C 0.470 177.374 176.870 0.055 0.000 1.036 98 L CA -0.552 54.298 54.840 0.017 0.000 0.807 98 L CB 1.964 43.981 42.059 -0.070 0.000 1.226 98 L HN 0.840 nan 8.230 nan 0.000 0.433 99 S N 1.685 117.431 115.700 0.077 0.000 2.503 99 S HA 0.845 5.308 4.470 -0.013 0.000 0.301 99 S C -0.753 173.913 174.600 0.111 0.000 1.087 99 S CA -0.721 57.528 58.200 0.082 0.000 1.042 99 S CB 2.183 65.417 63.200 0.056 0.000 1.043 99 S HN 0.263 nan 8.310 nan 0.000 0.489 100 V N 1.214 121.189 119.914 0.103 0.000 2.686 100 V HA 0.840 4.952 4.120 -0.013 0.000 0.306 100 V C -0.169 175.904 176.094 -0.034 0.000 1.065 100 V CA -0.622 61.725 62.300 0.078 0.000 0.894 100 V CB 1.461 33.391 31.823 0.179 0.000 1.004 100 V HN 1.285 nan 8.190 nan 0.000 0.424 101 A N 5.400 128.167 122.820 -0.087 0.000 2.355 101 A HA 0.967 5.279 4.320 -0.013 0.000 0.317 101 A C -1.148 176.283 177.584 -0.255 0.000 1.094 101 A CA -0.568 51.379 52.037 -0.150 0.000 0.764 101 A CB 1.267 20.214 19.000 -0.087 0.000 1.230 101 A HN 0.800 nan 8.150 nan 0.000 0.448 102 L N 1.845 122.854 121.223 -0.356 0.000 2.349 102 L HA 0.687 5.019 4.340 -0.013 0.000 0.278 102 L C 0.116 176.805 176.870 -0.302 0.000 0.996 102 L CA -0.527 54.042 54.840 -0.452 0.000 0.825 102 L CB 2.018 43.551 42.059 -0.876 0.000 1.243 102 L HN 0.794 nan 8.230 nan 0.000 0.412 103 A N 3.024 125.719 122.820 -0.208 0.000 2.285 103 A HA 0.839 5.151 4.320 -0.013 0.000 0.310 103 A C -0.222 177.186 177.584 -0.294 0.000 1.266 103 A CA -0.411 51.491 52.037 -0.224 0.000 0.832 103 A CB 1.171 20.101 19.000 -0.118 0.000 1.163 103 A HN 0.716 nan 8.150 nan 0.000 0.499 104 A N 2.636 125.267 122.820 -0.315 0.000 2.301 104 A HA 0.682 4.994 4.320 -0.013 0.000 0.312 104 A C -0.658 176.634 177.584 -0.487 0.000 1.182 104 A CA -0.442 51.462 52.037 -0.222 0.000 0.826 104 A CB 0.189 19.188 19.000 -0.001 0.000 1.134 104 A HN 0.909 nan 8.150 nan 0.000 0.501 105 H N 1.603 120.681 119.070 0.013 0.000 2.685 105 H HA 0.529 5.087 4.556 0.005 0.000 0.307 105 H C -0.748 174.577 175.328 -0.005 0.000 1.017 105 H CA -0.223 55.826 56.048 0.002 0.000 1.237 105 H CB 0.991 30.752 29.762 -0.002 0.000 1.409 105 H HN 0.497 nan 8.280 nan 0.000 0.488 106 I N 1.759 122.366 120.570 0.061 0.000 2.436 106 I HA 0.348 4.510 4.170 -0.013 0.000 0.289 106 I C 0.163 176.294 176.117 0.024 0.000 1.010 106 I CA -1.063 60.252 61.300 0.025 0.000 1.098 106 I CB 2.092 40.087 38.000 -0.008 0.000 1.266 106 I HN 0.638 nan 8.210 nan 0.000 0.434 107 A N 7.770 130.601 122.820 0.017 0.000 3.048 107 A HA 0.540 4.852 4.320 -0.013 0.000 0.264 107 A C -0.489 177.097 177.584 0.003 0.000 1.796 107 A CA 0.184 52.227 52.037 0.011 0.000 1.445 107 A CB -0.803 18.201 19.000 0.008 0.000 1.074 107 A HN 0.488 nan 8.150 nan 0.000 0.621 108 L N -0.477 120.747 121.223 0.002 0.000 2.393 108 L HA 0.397 4.729 4.340 -0.013 0.000 0.260 108 L C 0.376 177.246 176.870 0.000 0.000 1.002 108 L CA -0.659 54.179 54.840 -0.003 0.000 0.818 108 L CB 1.225 43.279 42.059 -0.008 0.000 1.369 108 L HN 0.485 nan 8.230 nan 0.000 0.412 109 E N 0.908 121.107 120.200 -0.001 0.000 2.604 109 E HA -0.149 4.193 4.350 -0.013 0.000 0.267 109 E C -0.101 176.499 176.600 -0.000 0.000 0.970 109 E CA 0.308 56.708 56.400 -0.000 0.000 0.956 109 E CB 0.747 30.446 29.700 -0.002 0.000 0.939 109 E HN 0.537 nan 8.360 nan 0.000 0.465 110 D N 3.487 123.888 120.400 0.002 0.000 2.104 110 D HA -0.176 4.456 4.640 -0.013 0.000 0.194 110 D C 1.399 177.699 176.300 0.000 0.000 0.994 110 D CA 1.075 55.076 54.000 0.002 0.000 0.830 110 D CB 0.177 40.979 40.800 0.004 0.000 0.959 110 D HN 0.452 nan 8.370 nan 0.000 0.452 111 E N 0.651 120.852 120.200 0.001 0.000 2.110 111 E HA -0.131 4.211 4.350 -0.013 0.000 0.193 111 E C 2.148 178.747 176.600 -0.001 0.000 0.988 111 E CA 0.676 57.077 56.400 0.001 0.000 0.804 111 E CB -0.116 29.585 29.700 0.002 0.000 0.745 111 E HN 0.465 nan 8.360 nan 0.000 0.458 112 Q N -0.099 119.699 119.800 -0.003 0.000 2.050 112 Q HA -0.089 4.243 4.340 -0.013 0.000 0.202 112 Q C 2.177 178.171 176.000 -0.010 0.000 0.980 112 Q CA 1.514 57.313 55.803 -0.007 0.000 0.840 112 Q CB -0.200 28.533 28.738 -0.009 0.000 0.898 112 Q HN 0.231 nan 8.270 nan 0.000 0.424 113 A N 1.050 123.864 122.820 -0.009 0.000 1.940 113 A HA -0.246 4.066 4.320 -0.013 0.000 0.219 113 A C 2.023 179.600 177.584 -0.011 0.000 1.176 113 A CA 1.680 53.709 52.037 -0.013 0.000 0.631 113 A CB -0.450 18.544 19.000 -0.010 0.000 0.814 113 A HN 0.181 nan 8.150 nan 0.000 0.446 114 R N -0.570 119.928 120.500 -0.003 0.000 2.073 114 R HA -0.141 4.191 4.340 -0.013 0.000 0.234 114 R C 2.505 178.812 176.300 0.012 0.000 1.134 114 R CA 1.933 58.036 56.100 0.005 0.000 0.952 114 R CB -0.334 29.970 30.300 0.007 0.000 0.850 114 R HN 0.714 nan 8.270 nan 0.000 0.433 115 Q N -0.128 119.676 119.800 0.007 0.000 2.061 115 Q HA -0.211 4.121 4.340 -0.013 0.000 0.204 115 Q C 2.061 178.063 176.000 0.004 0.000 0.984 115 Q CA 1.573 57.381 55.803 0.009 0.000 0.846 115 Q CB -0.289 28.450 28.738 0.003 0.000 0.902 115 Q HN 0.226 nan 8.270 nan 0.000 0.421 116 L N 0.407 121.623 121.223 -0.012 0.000 2.012 116 L HA -0.159 4.173 4.340 -0.013 0.000 0.210 116 L C 2.094 178.940 176.870 -0.040 0.000 1.073 116 L CA 1.660 56.481 54.840 -0.031 0.000 0.748 116 L CB -0.654 41.379 42.059 -0.044 0.000 0.891 116 L HN 0.019 nan 8.230 nan 0.000 0.431 117 V N -0.890 119.006 119.914 -0.030 0.000 2.548 117 V HA -0.220 3.892 4.120 -0.013 0.000 0.249 117 V C 2.440 178.579 176.094 0.076 0.000 1.055 117 V CA 1.872 64.155 62.300 -0.028 0.000 1.065 117 V CB -1.010 30.820 31.823 0.011 0.000 0.681 117 V HN 0.524 nan 8.190 nan 0.000 0.462 118 T N 0.283 114.888 114.554 0.085 0.000 2.746 118 T HA -0.159 4.183 4.350 -0.013 0.000 0.267 118 T C 1.973 176.756 174.700 0.138 0.000 1.039 118 T CA 1.692 63.873 62.100 0.136 0.000 1.142 118 T CB -0.208 68.713 68.868 0.089 0.000 0.866 118 T HN 0.305 nan 8.240 nan 0.000 0.444 119 V N 1.755 121.713 119.914 0.073 0.000 2.358 119 V HA -0.134 3.978 4.120 -0.013 0.000 0.246 119 V C 2.900 179.039 176.094 0.075 0.000 1.047 119 V CA 1.552 63.889 62.300 0.061 0.000 1.035 119 V CB -1.230 30.607 31.823 0.025 0.000 0.658 119 V HN 0.520 nan 8.190 nan 0.000 0.452 120 A N -0.559 122.279 122.820 0.030 0.000 1.978 120 A HA -0.303 4.009 4.320 -0.013 0.000 0.220 120 A C 2.138 179.806 177.584 0.140 0.000 1.170 120 A CA 2.267 54.285 52.037 -0.033 0.000 0.636 120 A CB -0.783 18.036 19.000 -0.302 0.000 0.810 120 A HN 0.694 nan 8.150 nan 0.000 0.448 121 H N -0.613 118.573 119.070 0.192 0.000 2.462 121 H HA 0.024 4.574 4.556 -0.010 0.000 0.292 121 H C 1.986 177.453 175.328 0.231 0.000 1.049 121 H CA 1.581 57.871 56.048 0.403 0.000 1.334 121 H CB 0.042 30.024 29.762 0.367 0.000 1.404 121 H HN 0.365 nan 8.280 nan 0.000 0.544 122 Q N -0.052 119.838 119.800 0.150 0.000 2.245 122 Q HA -0.027 4.305 4.340 -0.013 0.000 0.201 122 Q C 2.350 178.384 176.000 0.058 0.000 0.955 122 Q CA 1.356 57.188 55.803 0.048 0.000 0.870 122 Q CB -0.014 28.756 28.738 0.053 0.000 0.945 122 Q HN 0.590 nan 8.270 nan 0.000 0.461 123 V N -2.806 117.163 119.914 0.093 0.000 3.307 123 V HA 0.180 4.292 4.120 -0.013 0.000 0.253 123 V C 1.193 177.335 176.094 0.080 0.000 1.149 123 V CA -0.341 62.005 62.300 0.078 0.000 1.112 123 V CB -0.310 31.572 31.823 0.098 0.000 0.777 123 V HN 0.200 nan 8.190 nan 0.000 0.464 124 C N 4.503 123.886 119.300 0.139 0.000 2.633 124 C HA 0.345 4.797 4.460 -0.013 0.000 0.415 124 C C 0.121 175.202 174.990 0.152 0.000 1.393 124 C CA -0.382 58.744 59.018 0.179 0.000 1.700 124 C CB 0.795 28.764 27.740 0.382 0.000 2.541 124 C HN 0.521 nan 8.230 nan 0.000 0.603 125 P HA -0.093 nan 4.420 nan 0.000 0.222 125 P C 1.049 178.418 177.300 0.116 0.000 1.153 125 P CA 1.616 64.780 63.100 0.107 0.000 0.798 125 P CB -0.060 31.702 31.700 0.104 0.000 0.796 126 Y N 0.833 121.056 120.300 -0.127 0.000 2.181 126 Y HA -0.170 4.374 4.550 -0.010 0.000 0.288 126 Y C 2.818 178.558 175.900 -0.266 0.000 1.146 126 Y CA 1.180 59.066 58.100 -0.357 0.000 1.164 126 Y CB -0.635 37.256 38.460 -0.949 0.000 0.982 126 Y HN -0.026 nan 8.280 nan 0.000 0.515 127 S N 0.126 115.899 115.700 0.121 0.000 2.368 127 S HA -0.184 4.278 4.470 -0.013 0.000 0.225 127 S C 1.662 176.291 174.600 0.049 0.000 1.030 127 S CA 1.275 59.589 58.200 0.190 0.000 0.999 127 S CB -0.330 63.013 63.200 0.238 0.000 0.844 127 S HN 0.492 nan 8.310 nan 0.000 0.459 128 N N 1.833 120.553 118.700 0.033 0.000 2.244 128 N HA 0.018 4.750 4.740 -0.013 0.000 0.183 128 N C 1.807 177.317 175.510 -0.000 0.000 1.016 128 N CA 1.135 54.188 53.050 0.005 0.000 0.866 128 N CB -0.500 37.993 38.487 0.009 0.000 0.980 128 N HN 0.423 nan 8.380 nan 0.000 0.430 129 A N 0.696 123.510 122.820 -0.010 0.000 1.933 129 A HA -0.088 4.224 4.320 -0.013 0.000 0.218 129 A C 2.142 179.721 177.584 -0.010 0.000 1.175 129 A CA 1.799 53.816 52.037 -0.033 0.000 0.628 129 A CB -0.420 18.522 19.000 -0.097 0.000 0.814 129 A HN 0.229 nan 8.150 nan 0.000 0.444 130 V N -3.024 116.908 119.914 0.030 0.000 3.621 130 V HA 0.306 4.418 4.120 -0.013 0.000 0.285 130 V C 0.751 176.885 176.094 0.067 0.000 1.346 130 V CA 0.024 62.363 62.300 0.065 0.000 1.104 130 V CB -0.960 30.955 31.823 0.154 0.000 0.913 130 V HN 0.419 nan 8.190 nan 0.000 0.432 131 R N 1.098 121.624 120.500 0.042 0.000 2.538 131 R HA 0.384 4.716 4.340 -0.013 0.000 0.282 131 R C 1.518 177.834 176.300 0.027 0.000 1.009 131 R CA 1.441 57.558 56.100 0.028 0.000 1.063 131 R CB 0.058 30.354 30.300 -0.007 0.000 0.945 131 R HN 0.809 nan 8.270 nan 0.000 0.414 132 G N 3.051 111.872 108.800 0.035 0.000 2.304 132 G HA2 -0.395 3.558 3.960 -0.013 0.000 0.252 132 G HA3 -0.395 3.558 3.960 -0.013 0.000 0.252 132 G C 0.595 175.512 174.900 0.028 0.000 1.014 132 G CA 0.688 45.805 45.100 0.028 0.000 0.619 132 G HN 0.729 nan 8.290 nan 0.000 0.525 133 N N -0.234 118.486 118.700 0.033 0.000 2.322 133 N HA 0.324 5.056 4.740 -0.013 0.000 0.186 133 N C 0.699 176.234 175.510 0.043 0.000 1.037 133 N CA 0.598 53.665 53.050 0.028 0.000 0.869 133 N CB 0.339 38.837 38.487 0.018 0.000 1.036 133 N HN 0.429 nan 8.380 nan 0.000 0.439 134 I N 1.197 121.809 120.570 0.070 0.000 2.336 134 I HA 0.082 4.244 4.170 -0.013 0.000 0.292 134 I C -0.668 175.510 176.117 0.102 0.000 0.991 134 I CA -0.555 60.800 61.300 0.093 0.000 1.227 134 I CB 1.317 39.404 38.000 0.145 0.000 1.366 134 I HN 0.053 nan 8.210 nan 0.000 0.466 135 D N 7.132 127.579 120.400 0.079 0.000 2.470 135 D HA 0.101 4.734 4.640 -0.013 0.000 0.226 135 D C -0.261 176.086 176.300 0.079 0.000 1.196 135 D CA -0.192 53.855 54.000 0.078 0.000 0.979 135 D CB 0.439 41.270 40.800 0.051 0.000 1.059 135 D HN 0.088 nan 8.370 nan 0.000 0.515 136 V N 4.654 124.639 119.914 0.118 0.000 2.485 136 V HA -0.030 4.082 4.120 -0.013 0.000 0.287 136 V C 0.744 176.816 176.094 -0.035 0.000 1.022 136 V CA -0.138 62.198 62.300 0.060 0.000 1.067 136 V CB 0.682 32.583 31.823 0.131 0.000 0.967 136 V HN 0.367 nan 8.190 nan 0.000 0.479 137 Q N 4.355 124.107 119.800 -0.081 0.000 2.344 137 Q HA 0.325 4.657 4.340 -0.013 0.000 0.253 137 Q C -0.477 175.408 176.000 -0.191 0.000 1.050 137 Q CA -0.072 55.671 55.803 -0.100 0.000 0.912 137 Q CB 1.281 29.978 28.738 -0.069 0.000 1.258 137 Q HN 0.570 nan 8.270 nan 0.000 0.443 138 V N 2.503 122.289 119.914 -0.214 0.000 2.435 138 V HA 0.528 4.640 4.120 -0.013 0.000 0.290 138 V C 0.180 176.176 176.094 -0.164 0.000 1.030 138 V CA -0.521 61.606 62.300 -0.290 0.000 0.881 138 V CB 1.643 33.208 31.823 -0.429 0.000 0.983 138 V HN 0.811 nan 8.190 nan 0.000 0.445 139 S N 3.787 119.393 115.700 -0.158 0.000 2.568 139 S HA 0.858 5.320 4.470 -0.013 0.000 0.293 139 S C -1.090 173.436 174.600 -0.123 0.000 1.089 139 S CA -0.777 57.355 58.200 -0.112 0.000 0.945 139 S CB 2.127 65.267 63.200 -0.099 0.000 1.077 139 S HN 0.387 nan 8.310 nan 0.000 0.485 140 V N 2.868 122.726 119.914 -0.093 0.000 2.443 140 V HA 0.455 4.567 4.120 -0.013 0.000 0.293 140 V C -0.545 175.500 176.094 -0.081 0.000 1.021 140 V CA -0.891 61.352 62.300 -0.094 0.000 0.848 140 V CB 0.863 32.662 31.823 -0.039 0.000 0.998 140 V HN 1.036 nan 8.190 nan 0.000 0.424 141 N N 4.163 122.796 118.700 -0.111 0.000 2.716 141 N HA -0.224 4.508 4.740 -0.013 0.000 0.250 141 N C 1.171 176.704 175.510 0.038 0.000 1.033 141 N CA 1.623 54.685 53.050 0.020 0.000 0.727 141 N CB -1.070 37.438 38.487 0.036 0.000 0.950 141 N HN 1.546 nan 8.380 nan 0.000 0.541 142 G N -2.518 106.289 108.800 0.013 0.000 2.195 142 G HA2 -0.296 3.656 3.960 -0.013 0.000 0.246 142 G HA3 -0.296 3.656 3.960 -0.013 0.000 0.246 142 G C -0.261 174.640 174.900 0.001 0.000 0.984 142 G CA 0.363 45.482 45.100 0.032 0.000 0.633 142 G HN 0.493 nan 8.290 nan 0.000 0.525 143 L N 1.486 122.700 121.223 -0.015 0.000 2.341 143 L HA 0.888 5.220 4.340 -0.013 0.000 0.278 143 L C 0.655 177.509 176.870 -0.028 0.000 1.005 143 L CA -0.468 54.363 54.840 -0.014 0.000 0.818 143 L CB 1.274 43.329 42.059 -0.007 0.000 1.259 143 L HN 0.803 nan 8.230 nan 0.000 0.418 144 A N 4.191 126.996 122.820 -0.024 0.000 2.498 144 A HA 0.402 4.715 4.320 -0.013 0.000 0.239 144 A C -0.015 177.557 177.584 -0.021 0.000 1.068 144 A CA -0.157 51.862 52.037 -0.031 0.000 0.766 144 A CB -0.040 18.946 19.000 -0.024 0.000 1.003 144 A HN 0.684 nan 8.150 nan 0.000 0.497 145 L N 0.000 121.208 121.223 -0.025 0.000 2.949 145 L HA 0.000 4.332 4.340 -0.013 0.000 0.249 145 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 145 L CB 0.000 42.057 42.059 -0.003 0.000 0.961 145 L HN 0.000 nan 8.230 nan 0.000 0.502