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 1hl5_1_S DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDGVADVSIE DATA SEQUENCE DSVISLSGDH CIIGRTLVVH EKADDLGKGG NEESTKTGNA GSRLAcGVIG DATA SEQUENCE IAQ VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.622 177.584 0.063 0.000 1.274 1 A CA 0.000 52.072 52.037 0.057 0.000 0.836 1 A CB 0.000 19.042 19.000 0.070 0.000 0.831 2 T N 1.436 116.029 114.554 0.064 0.000 2.856 2 T HA 0.610 4.960 4.350 0.000 0.000 0.292 2 T C -0.147 174.604 174.700 0.086 0.000 0.980 2 T CA 0.115 62.250 62.100 0.059 0.000 1.091 2 T CB 0.010 68.904 68.868 0.042 0.000 0.936 2 T HN 0.622 nan 8.240 nan 0.000 0.503 3 K N 2.299 122.748 120.400 0.080 0.000 2.318 3 K HA 0.810 5.130 4.320 0.000 0.000 0.249 3 K C -0.895 175.749 176.600 0.073 0.000 0.942 3 K CA -1.037 55.315 56.287 0.109 0.000 0.808 3 K CB 2.302 34.872 32.500 0.117 0.000 1.189 3 K HN 0.720 nan 8.250 nan 0.000 0.428 4 A N 1.100 123.983 122.820 0.105 0.000 2.527 4 A HA 0.824 5.144 4.320 0.000 0.000 0.293 4 A C -1.597 176.078 177.584 0.152 0.000 1.117 4 A CA -0.772 51.294 52.037 0.048 0.000 0.723 4 A CB 1.999 20.920 19.000 -0.131 0.000 1.313 4 A HN 0.411 nan 8.150 nan 0.000 0.411 5 V N -0.439 119.529 119.914 0.091 0.000 2.971 5 V HA 0.670 4.790 4.120 0.000 0.000 0.309 5 V C -1.436 174.720 176.094 0.104 0.000 1.130 5 V CA -0.338 62.026 62.300 0.107 0.000 0.964 5 V CB 1.807 33.637 31.823 0.011 0.000 1.029 5 V HN 1.578 nan 8.190 nan 0.000 0.427 6 C N 5.703 125.082 119.300 0.132 0.000 2.516 6 C HA 0.744 5.204 4.460 0.000 0.000 0.338 6 C C -0.800 174.213 174.990 0.038 0.000 1.132 6 C CA -0.365 58.712 59.018 0.099 0.000 1.310 6 C CB 0.812 28.676 27.740 0.207 0.000 1.898 6 C HN 0.772 nan 8.230 nan 0.000 0.452 7 V N 7.834 127.755 119.914 0.012 0.000 2.334 7 V HA 0.336 4.456 4.120 0.000 0.000 0.267 7 V C 0.108 176.201 176.094 -0.003 0.000 1.040 7 V CA -0.140 62.158 62.300 -0.003 0.000 0.866 7 V CB 0.919 32.736 31.823 -0.010 0.000 1.019 7 V HN 0.733 nan 8.190 nan 0.000 0.468 8 L N 6.276 127.498 121.223 -0.001 0.000 2.290 8 L HA 0.564 4.904 4.340 0.000 0.000 0.284 8 L C 0.208 177.067 176.870 -0.019 0.000 1.078 8 L CA 0.013 54.849 54.840 -0.006 0.000 0.815 8 L CB 0.655 42.720 42.059 0.009 0.000 1.162 8 L HN 0.570 nan 8.230 nan 0.000 0.435 9 K N 1.858 122.244 120.400 -0.024 0.000 2.532 9 K HA 0.797 5.117 4.320 0.000 0.000 0.265 9 K C -0.430 176.151 176.600 -0.031 0.000 0.948 9 K CA -0.786 55.486 56.287 -0.026 0.000 0.842 9 K CB 2.708 35.196 32.500 -0.021 0.000 1.392 9 K HN 0.696 nan 8.250 nan 0.000 0.436 10 G N -0.092 108.690 108.800 -0.029 0.000 2.815 10 G HA2 0.146 4.106 3.960 0.000 0.000 0.305 10 G HA3 0.146 4.106 3.960 0.000 0.000 0.305 10 G C -0.568 174.319 174.900 -0.021 0.000 1.277 10 G CA -0.382 44.700 45.100 -0.029 0.000 0.795 10 G HN 0.488 nan 8.290 nan 0.000 0.528 11 D N -0.199 120.190 120.400 -0.017 0.000 2.234 11 D HA 0.100 4.740 4.640 0.000 0.000 0.205 11 D C 1.594 177.888 176.300 -0.009 0.000 0.962 11 D CA 1.262 55.256 54.000 -0.011 0.000 0.855 11 D CB 0.218 41.014 40.800 -0.006 0.000 0.951 11 D HN 0.407 nan 8.370 nan 0.000 0.500 12 G N 0.759 109.552 108.800 -0.011 0.000 2.782 12 G HA2 0.300 4.260 3.960 0.000 0.000 0.201 12 G HA3 0.300 4.260 3.960 0.000 0.000 0.201 12 G C -1.732 173.159 174.900 -0.015 0.000 1.374 12 G CA -0.440 44.654 45.100 -0.010 0.000 1.039 12 G HN -0.054 nan 8.290 nan 0.000 0.576 13 P HA 0.182 nan 4.420 nan 0.000 0.261 13 P C -0.020 177.262 177.300 -0.031 0.000 1.268 13 P CA -0.096 62.992 63.100 -0.020 0.000 0.833 13 P CB 0.343 32.033 31.700 -0.016 0.000 1.231 14 V N 1.367 121.257 119.914 -0.039 0.000 2.470 14 V HA 0.124 4.244 4.120 0.000 0.000 0.276 14 V C 0.435 176.502 176.094 -0.045 0.000 1.040 14 V CA 0.463 62.730 62.300 -0.055 0.000 1.008 14 V CB 0.134 31.914 31.823 -0.072 0.000 0.990 14 V HN 0.169 nan 8.190 nan 0.000 0.477 15 Q N 2.375 122.147 119.800 -0.046 0.000 2.379 15 Q HA 0.758 5.098 4.340 0.000 0.000 0.278 15 Q C -0.191 175.787 176.000 -0.038 0.000 1.068 15 Q CA -0.514 55.268 55.803 -0.036 0.000 0.816 15 Q CB 2.901 31.622 28.738 -0.029 0.000 1.387 15 Q HN 0.931 nan 8.270 nan 0.000 0.413 16 G N 1.017 109.799 108.800 -0.030 0.000 2.559 16 G HA2 0.655 4.615 3.960 0.000 0.000 0.291 16 G HA3 0.655 4.615 3.960 0.000 0.000 0.291 16 G C -1.774 173.109 174.900 -0.029 0.000 1.424 16 G CA -0.489 44.592 45.100 -0.032 0.000 0.786 16 G HN 0.457 nan 8.290 nan 0.000 0.485 17 I N 0.742 121.285 120.570 -0.046 0.000 2.569 17 I HA 0.439 4.609 4.170 0.000 0.000 0.290 17 I C -0.998 175.051 176.117 -0.114 0.000 1.088 17 I CA -0.824 60.439 61.300 -0.062 0.000 1.047 17 I CB 2.152 40.113 38.000 -0.065 0.000 1.237 17 I HN 0.162 nan 8.210 nan 0.000 0.421 18 I N 4.922 125.417 120.570 -0.125 0.000 2.498 18 I HA 0.374 4.544 4.170 0.000 0.000 0.290 18 I C -0.641 175.239 176.117 -0.395 0.000 1.032 18 I CA -0.691 60.453 61.300 -0.259 0.000 1.073 18 I CB 1.873 39.796 38.000 -0.129 0.000 1.251 18 I HN 0.580 nan 8.210 nan 0.000 0.426 19 N N 5.276 123.495 118.700 -0.803 0.000 2.417 19 N HA 0.704 5.444 4.740 0.000 0.000 0.300 19 N C -1.373 173.579 175.510 -0.929 0.000 1.102 19 N CA -0.375 52.124 53.050 -0.918 0.000 0.886 19 N CB 1.682 39.142 38.487 -1.713 0.000 1.203 19 N HN 0.228 nan 8.380 nan 0.000 0.496 20 F N 0.103 119.853 119.950 -0.333 0.000 2.540 20 F HA 0.441 4.968 4.527 0.000 0.000 0.317 20 F C -0.005 175.862 175.800 0.112 0.000 1.104 20 F CA -0.737 57.239 58.000 -0.039 0.000 0.913 20 F CB 1.995 40.989 39.000 -0.011 0.000 1.170 20 F HN 0.359 nan 8.300 nan 0.000 0.450 21 E N 2.508 122.975 120.200 0.444 0.000 2.278 21 E HA 0.262 4.612 4.350 0.000 0.000 0.272 21 E C -1.755 174.995 176.600 0.251 0.000 0.890 21 E CA -0.658 55.957 56.400 0.358 0.000 0.770 21 E CB 1.855 31.820 29.700 0.441 0.000 1.212 21 E HN 0.741 nan 8.360 nan 0.000 0.415 22 Q N 4.556 124.464 119.800 0.180 0.000 2.363 22 Q HA 0.265 4.605 4.340 0.000 0.000 0.265 22 Q C -0.075 175.982 176.000 0.095 0.000 1.032 22 Q CA -0.317 55.564 55.803 0.131 0.000 0.746 22 Q CB 1.104 29.912 28.738 0.116 0.000 1.237 22 Q HN 0.536 nan 8.270 nan 0.000 0.475 23 K N 1.781 122.229 120.400 0.079 0.000 2.155 23 K HA -0.028 4.292 4.320 0.000 0.000 0.203 23 K C -0.054 176.573 176.600 0.045 0.000 1.052 23 K CA 0.918 57.239 56.287 0.057 0.000 0.948 23 K CB 0.426 32.952 32.500 0.043 0.000 0.728 23 K HN 0.425 nan 8.250 nan 0.000 0.448 24 E N -0.399 119.828 120.200 0.044 0.000 2.312 24 E HA 0.165 4.515 4.350 0.000 0.000 0.267 24 E C -1.432 175.189 176.600 0.036 0.000 0.894 24 E CA -0.416 56.005 56.400 0.034 0.000 0.773 24 E CB 2.019 31.736 29.700 0.028 0.000 1.241 24 E HN -0.102 nan 8.360 nan 0.000 0.432 25 S N 2.708 118.425 115.700 0.027 0.000 2.544 25 S HA 0.005 4.475 4.470 0.000 0.000 0.290 25 S C 0.638 175.251 174.600 0.022 0.000 1.276 25 S CA 0.742 58.956 58.200 0.023 0.000 1.075 25 S CB -0.209 63.000 63.200 0.015 0.000 0.849 25 S HN 0.737 nan 8.310 nan 0.000 0.494 26 N N 2.100 120.815 118.700 0.024 0.000 2.863 26 N HA -0.141 4.599 4.740 0.000 0.000 0.245 26 N C 0.191 175.722 175.510 0.035 0.000 1.001 26 N CA 1.578 54.640 53.050 0.021 0.000 0.901 26 N CB -1.611 36.875 38.487 -0.001 0.000 1.124 26 N HN 0.820 nan 8.380 nan 0.000 0.582 27 G N -0.710 108.115 108.800 0.043 0.000 2.563 27 G HA2 0.537 4.497 3.960 0.000 0.000 0.283 27 G HA3 0.537 4.497 3.960 0.000 0.000 0.283 27 G C -2.508 172.432 174.900 0.066 0.000 1.309 27 G CA -0.789 44.339 45.100 0.048 0.000 1.022 27 G HN 0.182 nan 8.290 nan 0.000 0.501 28 P HA 0.205 nan 4.420 nan 0.000 0.268 28 P C -0.471 176.892 177.300 0.106 0.000 1.204 28 P CA -0.219 62.930 63.100 0.081 0.000 0.768 28 P CB 1.034 32.772 31.700 0.064 0.000 0.842 29 V N 4.863 124.859 119.914 0.137 0.000 2.370 29 V HA 0.204 4.324 4.120 0.000 0.000 0.279 29 V C 0.521 176.735 176.094 0.199 0.000 1.029 29 V CA -0.506 61.905 62.300 0.186 0.000 0.870 29 V CB 0.966 32.928 31.823 0.231 0.000 0.984 29 V HN 0.422 nan 8.190 nan 0.000 0.451 30 K N 3.811 124.346 120.400 0.225 0.000 2.297 30 K HA 0.567 4.887 4.320 0.000 0.000 0.286 30 K C -0.913 175.895 176.600 0.347 0.000 1.053 30 K CA -0.351 56.086 56.287 0.250 0.000 0.940 30 K CB 1.552 34.164 32.500 0.188 0.000 1.019 30 K HN 0.453 nan 8.250 nan 0.000 0.475 31 V N 4.157 124.216 119.914 0.242 0.000 2.409 31 V HA 0.531 4.651 4.120 0.000 0.000 0.291 31 V C -0.950 175.257 176.094 0.188 0.000 1.020 31 V CA -0.803 61.512 62.300 0.025 0.000 0.848 31 V CB 0.386 32.166 31.823 -0.072 0.000 0.990 31 V HN 0.948 nan 8.190 nan 0.000 0.430 32 W N 3.604 124.789 121.300 -0.191 0.000 3.248 32 W HA 0.903 5.563 4.660 0.000 0.000 0.311 32 W C -0.232 176.215 176.519 -0.120 0.000 1.258 32 W CA -0.016 57.253 57.345 -0.126 0.000 1.191 32 W CB 1.164 30.576 29.460 -0.080 0.000 1.389 32 W HN 1.000 nan 8.180 nan 0.000 0.561 33 G N 0.540 109.308 108.800 -0.053 0.000 2.367 33 G HA2 0.456 4.416 3.960 0.000 0.000 0.272 33 G HA3 0.456 4.416 3.960 0.000 0.000 0.272 33 G C -1.650 173.216 174.900 -0.057 0.000 1.271 33 G CA -0.204 44.816 45.100 -0.134 0.000 0.893 33 G HN 1.088 nan 8.290 nan 0.000 0.485 34 S N -1.115 114.541 115.700 -0.074 0.000 2.546 34 S HA 0.806 5.277 4.470 0.000 0.000 0.274 34 S C -1.315 173.242 174.600 -0.072 0.000 1.121 34 S CA -0.633 57.529 58.200 -0.063 0.000 0.887 34 S CB 1.203 64.383 63.200 -0.034 0.000 1.094 34 S HN 0.755 nan 8.310 nan 0.000 0.474 35 I N 3.893 124.413 120.570 -0.083 0.000 2.534 35 I HA 0.467 4.637 4.170 0.000 0.000 0.288 35 I C -0.472 175.596 176.117 -0.082 0.000 1.077 35 I CA -0.725 60.526 61.300 -0.083 0.000 1.051 35 I CB 2.174 40.110 38.000 -0.106 0.000 1.234 35 I HN 0.615 nan 8.210 nan 0.000 0.425 36 K N 3.352 123.711 120.400 -0.068 0.000 2.295 36 K HA 0.838 5.158 4.320 0.000 0.000 0.239 36 K C 0.519 177.080 176.600 -0.066 0.000 0.991 36 K CA -0.406 55.845 56.287 -0.060 0.000 0.845 36 K CB 2.066 34.542 32.500 -0.041 0.000 1.197 36 K HN 0.755 nan 8.250 nan 0.000 0.441 37 G N 0.544 109.310 108.800 -0.056 0.000 2.136 37 G HA2 -0.209 3.751 3.960 0.000 0.000 0.242 37 G HA3 -0.209 3.751 3.960 0.000 0.000 0.242 37 G C -0.288 174.569 174.900 -0.070 0.000 0.989 37 G CA 0.141 45.211 45.100 -0.050 0.000 0.682 37 G HN 0.385 nan 8.290 nan 0.000 0.522 38 L N 1.450 122.609 121.223 -0.107 0.000 2.379 38 L HA 0.574 4.914 4.340 0.000 0.000 0.269 38 L C 1.465 178.320 176.870 -0.025 0.000 1.084 38 L CA -0.341 54.389 54.840 -0.183 0.000 0.802 38 L CB 1.236 43.075 42.059 -0.367 0.000 1.175 38 L HN 0.343 nan 8.230 nan 0.000 0.448 39 T N -1.450 113.167 114.554 0.105 0.000 2.919 39 T HA 0.092 4.442 4.350 0.000 0.000 0.302 39 T C 0.046 174.899 174.700 0.255 0.000 1.031 39 T CA -0.751 61.460 62.100 0.185 0.000 1.127 39 T CB 0.942 69.925 68.868 0.191 0.000 0.952 39 T HN 0.629 nan 8.240 nan 0.000 0.540 40 E N 1.251 121.524 120.200 0.122 0.000 2.502 40 E HA 0.373 4.723 4.350 0.000 0.000 0.261 40 E C 0.802 177.448 176.600 0.076 0.000 0.974 40 E CA 0.864 57.319 56.400 0.091 0.000 0.936 40 E CB -0.470 29.256 29.700 0.044 0.000 0.926 40 E HN 1.147 nan 8.360 nan 0.000 0.459 41 G N 2.452 111.289 108.800 0.063 0.000 2.362 41 G HA2 -0.154 3.806 3.960 0.000 0.000 0.517 41 G HA3 -0.154 3.806 3.960 0.000 0.000 0.517 41 G C -0.899 173.980 174.900 -0.035 0.000 1.256 41 G CA -0.547 44.546 45.100 -0.011 0.000 1.027 41 G HN 0.563 nan 8.290 nan 0.000 0.491 42 L N 1.278 122.425 121.223 -0.128 0.000 2.397 42 L HA 0.535 4.875 4.340 0.000 0.000 0.271 42 L C 0.226 176.904 176.870 -0.321 0.000 1.148 42 L CA -0.502 54.272 54.840 -0.110 0.000 0.825 42 L CB 0.864 42.887 42.059 -0.060 0.000 1.117 42 L HN 0.548 nan 8.230 nan 0.000 0.456 43 H N 1.698 120.785 119.070 0.029 0.000 2.840 43 H HA 0.195 4.751 4.556 0.000 0.000 0.340 43 H C 0.027 175.407 175.328 0.086 0.000 1.004 43 H CA -0.680 55.406 56.048 0.064 0.000 1.288 43 H CB 1.935 31.727 29.762 0.050 0.000 1.607 43 H HN 0.785 nan 8.280 nan 0.000 0.522 44 G N 1.899 110.819 108.800 0.201 0.000 2.391 44 G HA2 0.092 4.052 3.960 0.000 0.000 0.234 44 G HA3 0.092 4.052 3.960 0.000 0.000 0.234 44 G C -0.843 174.094 174.900 0.061 0.000 1.284 44 G CA 0.183 45.334 45.100 0.085 0.000 0.873 44 G HN 0.381 nan 8.290 nan 0.000 0.549 45 F N 2.728 122.431 119.950 -0.412 0.000 2.577 45 F HA 0.515 5.042 4.527 0.000 0.000 0.344 45 F C -0.256 175.346 175.800 -0.330 0.000 1.145 45 F CA -1.075 56.773 58.000 -0.253 0.000 0.996 45 F CB 1.144 40.100 39.000 -0.074 0.000 1.248 45 F HN 0.622 nan 8.300 nan 0.000 0.447 46 H N 2.634 121.659 119.070 -0.076 0.000 2.928 46 H HA 0.632 5.188 4.556 0.000 0.000 0.371 46 H C -1.293 173.987 175.328 -0.079 0.000 1.186 46 H CA -1.379 54.597 56.048 -0.119 0.000 1.134 46 H CB 2.142 31.785 29.762 -0.198 0.000 1.824 46 H HN 0.206 nan 8.280 nan 0.000 0.554 47 V N 3.029 122.992 119.914 0.082 0.000 2.348 47 V HA 0.105 4.225 4.120 0.000 0.000 0.270 47 V C 0.037 176.226 176.094 0.158 0.000 1.037 47 V CA -0.299 62.052 62.300 0.085 0.000 0.872 47 V CB -0.060 31.791 31.823 0.047 0.000 1.002 47 V HN 0.728 nan 8.190 nan 0.000 0.464 48 H N 2.853 121.922 119.070 -0.002 0.000 2.488 48 H HA 0.208 4.764 4.556 0.000 0.000 0.347 48 H C 0.909 176.185 175.328 -0.086 0.000 1.174 48 H CA -0.406 55.659 56.048 0.029 0.000 1.307 48 H CB 2.096 31.906 29.762 0.080 0.000 1.517 48 H HN 0.695 nan 8.280 nan 0.000 0.554 49 E N 1.860 122.007 120.200 -0.088 0.000 2.070 49 E HA -0.150 4.200 4.350 0.000 0.000 0.197 49 E C -0.452 175.851 176.600 -0.495 0.000 1.004 49 E CA 1.249 57.408 56.400 -0.400 0.000 0.805 49 E CB 0.214 29.437 29.700 -0.794 0.000 0.744 49 E HN 0.259 nan 8.360 nan 0.000 0.451 50 F N -0.860 119.104 119.950 0.023 0.000 2.450 50 F HA 0.421 4.948 4.527 0.000 0.000 0.332 50 F C 0.926 176.707 175.800 -0.032 0.000 1.093 50 F CA -0.733 57.257 58.000 -0.017 0.000 1.003 50 F CB 1.754 40.757 39.000 0.005 0.000 1.151 50 F HN -0.135 nan 8.300 nan 0.000 0.474 51 G N 1.155 110.032 108.800 0.129 0.000 3.741 51 G HA2 0.143 4.103 3.960 0.000 0.000 0.263 51 G HA3 0.143 4.103 3.960 0.000 0.000 0.263 51 G C -0.893 174.035 174.900 0.047 0.000 1.175 51 G CA -0.119 45.005 45.100 0.040 0.000 1.642 51 G HN 0.495 nan 8.290 nan 0.000 0.644 52 D N 0.185 120.633 120.400 0.079 0.000 2.440 52 D HA 0.117 4.757 4.640 0.000 0.000 0.239 52 D C 0.155 176.471 176.300 0.027 0.000 1.084 52 D CA -0.611 53.413 54.000 0.039 0.000 0.843 52 D CB 0.674 41.489 40.800 0.025 0.000 1.097 52 D HN 0.197 nan 8.370 nan 0.000 0.531 53 N N 2.576 121.279 118.700 0.005 0.000 2.275 53 N HA -0.039 4.702 4.740 0.000 0.000 0.236 53 N C 0.856 176.362 175.510 -0.006 0.000 1.154 53 N CA 0.071 53.120 53.050 -0.002 0.000 0.866 53 N CB 0.569 39.050 38.487 -0.010 0.000 1.093 53 N HN 0.420 nan 8.380 nan 0.000 0.515 54 T N -2.198 112.352 114.554 -0.008 0.000 2.788 54 T HA -0.028 4.322 4.350 0.000 0.000 0.268 54 T C 1.275 175.970 174.700 -0.008 0.000 1.044 54 T CA 0.919 63.012 62.100 -0.012 0.000 1.139 54 T CB -0.067 68.789 68.868 -0.019 0.000 0.867 54 T HN 0.186 nan 8.240 nan 0.000 0.454 55 A N 0.947 123.765 122.820 -0.004 0.000 3.106 55 A HA 0.730 5.050 4.320 0.000 0.000 0.306 55 A C 1.250 178.835 177.584 0.001 0.000 1.192 55 A CA -0.031 52.006 52.037 -0.000 0.000 0.994 55 A CB -0.982 18.021 19.000 0.004 0.000 1.107 55 A HN 1.053 nan 8.150 nan 0.000 0.585 56 G N -0.583 108.215 108.800 -0.005 0.000 2.564 56 G HA2 -0.352 3.608 3.960 0.000 0.000 0.273 56 G HA3 -0.352 3.608 3.960 0.000 0.000 0.273 56 G C 1.072 175.965 174.900 -0.013 0.000 1.242 56 G CA 0.096 45.189 45.100 -0.011 0.000 0.951 56 G HN 0.873 nan 8.290 nan 0.000 0.564 57 c N 0.263 118.846 118.600 -0.027 0.000 2.437 57 c HA 0.094 4.664 4.570 0.000 0.000 0.283 57 c C 3.128 177.208 174.090 -0.018 0.000 1.424 57 c CA 1.748 58.047 56.329 -0.049 0.000 1.782 57 c CB -1.679 40.775 42.510 -0.094 0.000 1.833 57 c HN 0.831 nan 8.230 nan 0.000 0.532 58 T N 1.585 116.144 114.554 0.009 0.000 2.746 58 T HA -0.143 4.207 4.350 0.000 0.000 0.267 58 T C 1.799 176.539 174.700 0.068 0.000 1.039 58 T CA 2.012 64.136 62.100 0.040 0.000 1.142 58 T CB -0.332 68.556 68.868 0.033 0.000 0.866 58 T HN 0.764 nan 8.240 nan 0.000 0.444 59 S N 1.028 116.761 115.700 0.055 0.000 2.720 59 S HA 0.387 4.857 4.470 0.000 0.000 0.222 59 S C 1.786 176.473 174.600 0.145 0.000 0.958 59 S CA 0.244 58.488 58.200 0.074 0.000 0.943 59 S CB -0.215 63.001 63.200 0.027 0.000 0.779 59 S HN 0.461 nan 8.310 nan 0.000 0.526 60 A N 1.114 124.024 122.820 0.151 0.000 2.238 60 A HA 0.575 4.895 4.320 0.000 0.000 0.208 60 A C 1.527 179.306 177.584 0.325 0.000 1.177 60 A CA 0.330 52.490 52.037 0.204 0.000 0.804 60 A CB -1.113 17.932 19.000 0.074 0.000 0.823 60 A HN 1.294 nan 8.150 nan 0.000 0.482 61 G N -0.213 108.798 108.800 0.352 0.000 2.645 61 G HA2 -0.196 3.764 3.960 0.000 0.000 0.246 61 G HA3 -0.196 3.764 3.960 0.000 0.000 0.246 61 G C -2.346 172.710 174.900 0.260 0.000 1.322 61 G CA -0.156 45.147 45.100 0.339 0.000 0.898 61 G HN 0.459 nan 8.290 nan 0.000 0.573 62 P HA 0.281 nan 4.420 nan 0.000 0.302 62 P C -0.101 177.084 177.300 -0.192 0.000 1.307 62 P CA -0.472 62.592 63.100 -0.060 0.000 0.754 62 P CB 0.280 31.887 31.700 -0.155 0.000 1.298 63 H N -1.328 117.428 119.070 -0.523 0.000 2.815 63 H HA 0.068 4.624 4.556 0.000 0.000 0.350 63 H C 0.050 175.185 175.328 -0.322 0.000 1.080 63 H CA -0.683 55.040 56.048 -0.541 0.000 1.433 63 H CB -0.016 29.505 29.762 -0.403 0.000 1.432 63 H HN 0.260 nan 8.280 nan 0.000 0.592 64 F N 3.330 123.152 119.950 -0.214 0.000 2.590 64 F HA -0.050 4.477 4.527 0.000 0.000 0.389 64 F C 0.318 175.990 175.800 -0.212 0.000 1.049 64 F CA -0.264 57.606 58.000 -0.217 0.000 1.199 64 F CB -0.053 38.853 39.000 -0.157 0.000 1.058 64 F HN 0.521 nan 8.300 nan 0.000 0.556 65 N N 7.599 125.970 118.700 -0.549 0.000 2.639 65 N HA 0.269 5.009 4.740 0.000 0.000 0.265 65 N C -2.099 173.135 175.510 -0.461 0.000 1.689 65 N CA -1.213 51.526 53.050 -0.518 0.000 0.813 65 N CB 0.394 38.590 38.487 -0.484 0.000 1.353 65 N HN 0.248 nan 8.380 nan 0.000 0.510 66 P HA -0.108 nan 4.420 nan 0.000 0.221 66 P C 0.826 178.008 177.300 -0.196 0.000 1.145 66 P CA 0.869 63.751 63.100 -0.364 0.000 0.795 66 P CB 0.565 32.021 31.700 -0.407 0.000 0.775 67 L N -0.953 120.143 121.223 -0.212 0.000 2.628 67 L HA 0.152 4.492 4.340 0.000 0.000 0.229 67 L C 0.401 177.227 176.870 -0.074 0.000 1.137 67 L CA -0.106 54.673 54.840 -0.101 0.000 0.909 67 L CB -0.534 41.477 42.059 -0.081 0.000 1.137 67 L HN -0.163 nan 8.230 nan 0.000 0.470 68 S N 1.158 116.802 115.700 -0.094 0.000 3.524 68 S HA -0.170 4.300 4.470 0.000 0.000 0.377 68 S C 0.398 174.991 174.600 -0.011 0.000 0.949 68 S CA 0.695 58.861 58.200 -0.057 0.000 1.264 68 S CB -1.064 62.111 63.200 -0.041 0.000 0.918 68 S HN 0.463 nan 8.310 nan 0.000 0.517 69 R N 0.390 120.910 120.500 0.033 0.000 2.893 69 R HA 0.502 4.842 4.340 0.000 0.000 0.245 69 R C 0.072 176.445 176.300 0.122 0.000 1.192 69 R CA -1.086 55.043 56.100 0.049 0.000 1.077 69 R CB 0.634 30.936 30.300 0.002 0.000 1.253 69 R HN 0.078 nan 8.270 nan 0.000 0.505 70 K N 1.135 121.537 120.400 0.004 0.000 2.126 70 K HA 0.126 4.446 4.320 0.000 0.000 0.257 70 K C -0.012 176.353 176.600 -0.392 0.000 1.007 70 K CA -0.395 55.862 56.287 -0.050 0.000 0.928 70 K CB 0.547 33.023 32.500 -0.040 0.000 1.013 70 K HN 0.535 nan 8.250 nan 0.000 0.473 71 H N -0.833 117.852 119.070 -0.640 0.000 2.790 71 H HA 0.336 4.892 4.556 0.000 0.000 0.358 71 H C 0.175 175.286 175.328 -0.362 0.000 1.103 71 H CA 1.067 56.606 56.048 -0.849 0.000 1.426 71 H CB 0.638 30.132 29.762 -0.448 0.000 1.424 71 H HN 0.707 nan 8.280 nan 0.000 0.599 72 G N 1.608 109.871 108.800 -0.894 0.000 2.706 72 G HA2 0.479 4.439 3.960 0.000 0.000 0.307 72 G HA3 0.479 4.439 3.960 0.000 0.000 0.307 72 G C -0.530 174.086 174.900 -0.472 0.000 1.307 72 G CA -0.521 44.294 45.100 -0.476 0.000 0.790 72 G HN 0.901 nan 8.290 nan 0.000 0.503 73 G N -0.946 107.736 108.800 -0.198 0.000 2.502 73 G HA2 0.543 4.503 3.960 0.000 0.000 0.305 73 G HA3 0.543 4.503 3.960 0.000 0.000 0.305 73 G C -1.335 173.524 174.900 -0.068 0.000 1.190 73 G CA -1.026 44.018 45.100 -0.092 0.000 0.933 73 G HN 0.301 nan 8.290 nan 0.000 0.503 74 P HA -0.095 nan 4.420 nan 0.000 0.217 74 P C 1.362 178.664 177.300 0.003 0.000 1.148 74 P CA 1.365 64.473 63.100 0.013 0.000 0.828 74 P CB 0.227 31.959 31.700 0.053 0.000 0.783 75 K N -1.387 119.011 120.400 -0.002 0.000 2.426 75 K HA 0.062 4.382 4.320 0.000 0.000 0.193 75 K C 0.195 176.786 176.600 -0.015 0.000 1.028 75 K CA 0.146 56.432 56.287 -0.002 0.000 1.047 75 K CB -0.073 32.429 32.500 0.004 0.000 0.821 75 K HN 0.240 nan 8.250 nan 0.000 0.513 76 D N 1.488 121.868 120.400 -0.034 0.000 2.313 76 D HA -0.007 4.633 4.640 0.000 0.000 0.247 76 D C 0.781 177.055 176.300 -0.042 0.000 1.094 76 D CA 0.114 54.087 54.000 -0.044 0.000 0.925 76 D CB 1.560 42.318 40.800 -0.071 0.000 1.188 76 D HN 0.051 nan 8.370 nan 0.000 0.430 77 E N 0.380 120.559 120.200 -0.034 0.000 2.107 77 E HA -0.166 4.184 4.350 0.000 0.000 0.191 77 E C 0.025 176.600 176.600 -0.043 0.000 0.982 77 E CA 0.686 57.069 56.400 -0.028 0.000 0.809 77 E CB 0.313 30.002 29.700 -0.019 0.000 0.756 77 E HN 0.268 nan 8.360 nan 0.000 0.459 78 E N 0.729 120.894 120.200 -0.058 0.000 2.014 78 E HA 0.128 4.478 4.350 0.000 0.000 0.275 78 E C -1.000 175.520 176.600 -0.132 0.000 0.997 78 E CA -0.296 56.059 56.400 -0.077 0.000 0.804 78 E CB 0.270 29.931 29.700 -0.065 0.000 1.090 78 E HN 0.176 nan 8.360 nan 0.000 0.401 79 R N 2.022 122.435 120.500 -0.145 0.000 2.716 79 R HA 0.424 4.764 4.340 0.000 0.000 0.271 79 R C -0.907 175.299 176.300 -0.156 0.000 1.028 79 R CA -0.925 55.034 56.100 -0.234 0.000 0.883 79 R CB 0.672 30.855 30.300 -0.194 0.000 1.250 79 R HN 0.399 nan 8.270 nan 0.000 0.465 80 H N -0.186 118.799 119.070 -0.142 0.000 2.615 80 H HA 0.122 4.678 4.556 0.000 0.000 0.363 80 H C 1.042 176.262 175.328 -0.181 0.000 1.148 80 H CA -0.704 55.255 56.048 -0.149 0.000 1.401 80 H CB 1.721 31.448 29.762 -0.057 0.000 1.461 80 H HN 0.273 nan 8.280 nan 0.000 0.588 81 V N 2.230 122.049 119.914 -0.158 0.000 2.490 81 V HA -0.191 3.929 4.120 0.000 0.000 0.250 81 V C 2.269 178.358 176.094 -0.009 0.000 1.061 81 V CA 2.250 64.430 62.300 -0.201 0.000 1.064 81 V CB -0.674 30.859 31.823 -0.483 0.000 0.670 81 V HN 1.063 nan 8.190 nan 0.000 0.461 82 G N -0.715 108.114 108.800 0.048 0.000 2.848 82 G HA2 -0.087 3.873 3.960 0.000 0.000 0.208 82 G HA3 -0.087 3.873 3.960 0.000 0.000 0.208 82 G C 0.240 175.175 174.900 0.059 0.000 1.152 82 G CA -0.053 45.101 45.100 0.089 0.000 0.789 82 G HN 0.444 nan 8.290 nan 0.000 0.531 83 D N 0.827 121.258 120.400 0.052 0.000 2.455 83 D HA 0.184 4.824 4.640 0.000 0.000 0.234 83 D C 1.170 177.538 176.300 0.113 0.000 1.224 83 D CA 0.035 54.072 54.000 0.063 0.000 0.999 83 D CB 0.903 41.621 40.800 -0.137 0.000 1.072 83 D HN 0.150 nan 8.370 nan 0.000 0.514 84 L N 1.009 122.350 121.223 0.196 0.000 2.628 84 L HA 0.216 4.556 4.340 0.000 0.000 0.229 84 L C 1.687 178.710 176.870 0.254 0.000 1.137 84 L CA -0.195 54.769 54.840 0.207 0.000 0.909 84 L CB -0.243 41.938 42.059 0.202 0.000 1.137 84 L HN 0.505 nan 8.230 nan 0.000 0.470 85 G N 1.133 110.078 108.800 0.242 0.000 2.543 85 G HA2 -0.279 3.681 3.960 0.000 0.000 0.286 85 G HA3 -0.279 3.681 3.960 0.000 0.000 0.286 85 G C -0.070 174.944 174.900 0.189 0.000 1.153 85 G CA -0.161 45.062 45.100 0.205 0.000 0.968 85 G HN 0.338 nan 8.290 nan 0.000 0.544 86 N N 0.340 119.121 118.700 0.136 0.000 2.238 86 N HA 0.583 5.323 4.740 0.000 0.000 0.302 86 N C 0.146 175.662 175.510 0.011 0.000 1.072 86 N CA 0.224 53.329 53.050 0.092 0.000 0.792 86 N CB 2.442 40.968 38.487 0.064 0.000 1.425 86 N HN 1.185 nan 8.380 nan 0.000 0.478 87 V N -0.974 118.905 119.914 -0.057 0.000 3.096 87 V HA 0.734 4.854 4.120 0.000 0.000 0.319 87 V C 0.163 176.238 176.094 -0.031 0.000 1.082 87 V CA -0.277 61.923 62.300 -0.166 0.000 1.022 87 V CB 1.612 33.190 31.823 -0.409 0.000 1.103 87 V HN 0.558 nan 8.190 nan 0.000 0.455 88 T N 2.166 116.699 114.554 -0.036 0.000 2.840 88 T HA 0.739 5.089 4.350 0.000 0.000 0.287 88 T C -0.165 174.549 174.700 0.024 0.000 0.991 88 T CA 0.128 62.239 62.100 0.018 0.000 0.964 88 T CB 1.153 70.021 68.868 -0.001 0.000 0.954 88 T HN 1.305 nan 8.240 nan 0.000 0.438 89 A N 3.635 126.507 122.820 0.087 0.000 2.301 89 A HA 0.610 4.930 4.320 0.000 0.000 0.298 89 A C 0.455 178.061 177.584 0.038 0.000 1.185 89 A CA -0.795 51.274 52.037 0.052 0.000 0.830 89 A CB 0.188 19.240 19.000 0.086 0.000 1.112 89 A HN 0.860 nan 8.150 nan 0.000 0.508 90 D N 1.752 122.160 120.400 0.013 0.000 2.398 90 D HA 0.068 4.708 4.640 0.000 0.000 0.264 90 D C 1.049 177.357 176.300 0.014 0.000 1.263 90 D CA -0.090 53.916 54.000 0.010 0.000 1.037 90 D CB 0.295 41.095 40.800 0.000 0.000 1.101 90 D HN 0.524 nan 8.370 nan 0.000 0.551 91 K N -1.141 119.265 120.400 0.010 0.000 2.280 91 K HA -0.106 4.214 4.320 0.000 0.000 0.202 91 K C 0.445 177.049 176.600 0.008 0.000 1.047 91 K CA 1.190 57.483 56.287 0.011 0.000 0.942 91 K CB -0.201 32.304 32.500 0.007 0.000 0.739 91 K HN 0.211 nan 8.250 nan 0.000 0.457 92 D N 0.566 120.968 120.400 0.003 0.000 2.355 92 D HA 0.031 4.671 4.640 0.000 0.000 0.218 92 D C 1.052 177.349 176.300 -0.005 0.000 1.004 92 D CA 1.010 55.009 54.000 -0.001 0.000 0.880 92 D CB 0.536 41.333 40.800 -0.005 0.000 0.911 92 D HN 0.532 nan 8.370 nan 0.000 0.528 93 G N 0.564 109.363 108.800 -0.002 0.000 2.143 93 G HA2 -0.267 3.693 3.960 0.000 0.000 0.249 93 G HA3 -0.267 3.693 3.960 0.000 0.000 0.249 93 G C 0.250 175.129 174.900 -0.035 0.000 0.981 93 G CA 0.178 45.270 45.100 -0.012 0.000 0.665 93 G HN 0.287 nan 8.290 nan 0.000 0.528 94 V N 0.682 120.579 119.914 -0.027 0.000 2.394 94 V HA 0.770 4.890 4.120 0.000 0.000 0.282 94 V C 0.584 176.652 176.094 -0.042 0.000 1.031 94 V CA -0.149 62.128 62.300 -0.039 0.000 0.881 94 V CB 1.612 33.418 31.823 -0.028 0.000 0.982 94 V HN 1.149 nan 8.190 nan 0.000 0.451 95 A N 3.570 126.349 122.820 -0.067 0.000 2.267 95 A HA 0.590 4.910 4.320 0.000 0.000 0.315 95 A C -0.460 177.071 177.584 -0.089 0.000 1.297 95 A CA -0.623 51.366 52.037 -0.080 0.000 0.865 95 A CB 0.266 19.197 19.000 -0.116 0.000 1.165 95 A HN 0.752 nan 8.150 nan 0.000 0.513 96 D N 2.682 123.043 120.400 -0.065 0.000 2.365 96 D HA 0.316 4.956 4.640 0.000 0.000 0.237 96 D C -0.120 176.139 176.300 -0.068 0.000 1.190 96 D CA 0.286 54.256 54.000 -0.049 0.000 0.867 96 D CB 1.460 42.248 40.800 -0.020 0.000 1.050 96 D HN 0.209 nan 8.370 nan 0.000 0.491 97 V N 1.857 121.716 119.914 -0.091 0.000 2.498 97 V HA 0.376 4.496 4.120 0.000 0.000 0.279 97 V C 0.590 176.687 176.094 0.004 0.000 1.048 97 V CA -0.200 62.026 62.300 -0.125 0.000 0.967 97 V CB 1.463 33.125 31.823 -0.269 0.000 0.988 97 V HN 0.439 nan 8.190 nan 0.000 0.473 98 S N 5.494 121.199 115.700 0.008 0.000 2.680 98 S HA 0.692 5.162 4.470 0.000 0.000 0.262 98 S C -1.022 173.607 174.600 0.048 0.000 1.138 98 S CA -0.382 57.859 58.200 0.068 0.000 1.072 98 S CB 0.273 63.494 63.200 0.035 0.000 1.097 98 S HN 0.575 nan 8.310 nan 0.000 0.468 99 I N 2.908 123.530 120.570 0.087 0.000 2.769 99 I HA 0.498 4.668 4.170 0.000 0.000 0.298 99 I C -0.517 175.665 176.117 0.107 0.000 1.128 99 I CA -0.691 60.663 61.300 0.091 0.000 1.031 99 I CB 2.413 40.489 38.000 0.127 0.000 1.235 99 I HN 0.533 nan 8.210 nan 0.000 0.423 100 E N 3.893 124.147 120.200 0.090 0.000 2.199 100 E HA 0.460 4.810 4.350 0.000 0.000 0.265 100 E C -1.857 174.802 176.600 0.098 0.000 0.882 100 E CA -0.504 55.952 56.400 0.093 0.000 0.759 100 E CB 2.031 31.768 29.700 0.062 0.000 1.148 100 E HN 0.575 nan 8.360 nan 0.000 0.412 101 D N 1.855 122.326 120.400 0.119 0.000 2.780 101 D HA 0.327 4.967 4.640 0.000 0.000 0.242 101 D C -0.606 175.762 176.300 0.114 0.000 1.135 101 D CA -0.495 53.574 54.000 0.115 0.000 0.859 101 D CB 2.007 42.889 40.800 0.137 0.000 1.530 101 D HN 0.250 nan 8.370 nan 0.000 0.493 102 S N 1.152 116.910 115.700 0.096 0.000 2.559 102 S HA 0.094 4.564 4.470 0.000 0.000 0.226 102 S C 1.346 176.014 174.600 0.113 0.000 1.000 102 S CA -0.270 57.987 58.200 0.094 0.000 0.948 102 S CB 0.664 63.906 63.200 0.070 0.000 0.870 102 S HN 0.382 nan 8.310 nan 0.000 0.497 103 V N 2.499 122.483 119.914 0.118 0.000 2.426 103 V HA 0.175 4.295 4.120 0.000 0.000 0.242 103 V C 1.107 177.322 176.094 0.201 0.000 1.036 103 V CA 0.605 62.992 62.300 0.145 0.000 1.044 103 V CB -0.317 31.546 31.823 0.066 0.000 0.688 103 V HN 0.561 nan 8.190 nan 0.000 0.462 104 I N -1.253 119.412 120.570 0.159 0.000 3.004 104 I HA 0.487 4.657 4.170 0.000 0.000 0.287 104 I C 0.138 176.371 176.117 0.194 0.000 1.144 104 I CA 0.497 61.910 61.300 0.188 0.000 1.353 104 I CB 0.913 39.020 38.000 0.178 0.000 1.417 104 I HN 0.141 nan 8.210 nan 0.000 0.602 105 S N 2.690 118.501 115.700 0.185 0.000 2.656 105 S HA 0.565 5.035 4.470 0.000 0.000 0.273 105 S C -0.150 174.498 174.600 0.081 0.000 1.168 105 S CA -0.892 57.389 58.200 0.135 0.000 0.817 105 S CB 1.612 64.889 63.200 0.128 0.000 1.146 105 S HN 0.713 nan 8.310 nan 0.000 0.475 106 L N 2.103 123.359 121.223 0.056 0.000 2.857 106 L HA 0.401 4.741 4.340 0.000 0.000 0.249 106 L C 0.261 177.137 176.870 0.008 0.000 1.172 106 L CA -0.042 54.804 54.840 0.010 0.000 0.980 106 L CB 0.331 42.403 42.059 0.021 0.000 1.299 106 L HN 0.680 nan 8.230 nan 0.000 0.535 107 S N -1.523 114.193 115.700 0.028 0.000 2.588 107 S HA 0.798 5.268 4.470 0.000 0.000 0.269 107 S C -0.145 174.474 174.600 0.032 0.000 1.157 107 S CA -0.044 58.169 58.200 0.022 0.000 0.824 107 S CB 2.071 65.281 63.200 0.017 0.000 1.126 107 S HN 0.354 nan 8.310 nan 0.000 0.464 108 G N 1.772 110.587 108.800 0.025 0.000 2.632 108 G HA2 -0.163 3.797 3.960 0.000 0.000 0.224 108 G HA3 -0.163 3.797 3.960 0.000 0.000 0.224 108 G C -0.017 174.916 174.900 0.055 0.000 1.341 108 G CA 0.561 45.672 45.100 0.018 0.000 0.880 108 G HN 0.819 nan 8.290 nan 0.000 0.566 109 D N -0.204 120.216 120.400 0.033 0.000 2.182 109 D HA -0.026 4.614 4.640 0.000 0.000 0.201 109 D C 1.747 178.254 176.300 0.345 0.000 0.986 109 D CA 1.602 55.675 54.000 0.121 0.000 0.847 109 D CB -0.214 40.607 40.800 0.036 0.000 0.942 109 D HN 0.619 nan 8.370 nan 0.000 0.467 110 H N -1.115 118.039 119.070 0.139 0.000 2.537 110 H HA 0.225 4.781 4.556 0.000 0.000 0.295 110 H C 0.154 175.640 175.328 0.264 0.000 1.054 110 H CA -0.909 55.279 56.048 0.233 0.000 1.156 110 H CB 0.210 30.045 29.762 0.120 0.000 1.468 110 H HN 0.022 nan 8.280 nan 0.000 0.551 111 C N 2.370 121.828 119.300 0.263 0.000 2.648 111 C HA 0.057 4.517 4.460 0.000 0.000 0.415 111 C C 1.979 176.913 174.990 -0.094 0.000 1.366 111 C CA -0.243 58.819 59.018 0.073 0.000 1.756 111 C CB -1.321 26.431 27.740 0.019 0.000 2.549 111 C HN 0.723 nan 8.230 nan 0.000 0.597 112 I N 5.058 125.536 120.570 -0.153 0.000 4.018 112 I HA 0.333 4.504 4.170 0.000 0.000 0.337 112 I C 0.340 176.261 176.117 -0.325 0.000 1.327 112 I CA -0.203 60.908 61.300 -0.315 0.000 1.100 112 I CB -0.393 37.468 38.000 -0.232 0.000 1.025 112 I HN 0.369 nan 8.210 nan 0.000 0.396 113 I N 3.704 124.125 120.570 -0.249 0.000 2.710 113 I HA 0.096 4.266 4.170 0.000 0.000 0.286 113 I C 1.552 177.555 176.117 -0.190 0.000 1.181 113 I CA 1.513 62.683 61.300 -0.216 0.000 1.430 113 I CB -0.031 37.883 38.000 -0.143 0.000 1.367 113 I HN 0.609 nan 8.210 nan 0.000 0.577 114 G N 6.003 114.704 108.800 -0.166 0.000 2.179 114 G HA2 -0.245 3.715 3.960 0.000 0.000 0.260 114 G HA3 -0.245 3.715 3.960 0.000 0.000 0.260 114 G C 0.614 175.436 174.900 -0.130 0.000 0.977 114 G CA -0.098 44.930 45.100 -0.121 0.000 0.641 114 G HN 0.615 nan 8.290 nan 0.000 0.533 115 R N -0.592 119.790 120.500 -0.197 0.000 2.740 115 R HA 0.711 5.051 4.340 0.000 0.000 0.223 115 R C -0.526 175.697 176.300 -0.127 0.000 1.362 115 R CA -0.214 55.769 56.100 -0.197 0.000 1.069 115 R CB 0.395 30.477 30.300 -0.363 0.000 1.739 115 R HN 0.131 nan 8.270 nan 0.000 0.533 116 T N 1.570 116.075 114.554 -0.082 0.000 2.812 116 T HA 0.305 4.655 4.350 0.000 0.000 0.282 116 T C -0.986 173.693 174.700 -0.035 0.000 0.990 116 T CA -0.616 61.458 62.100 -0.044 0.000 0.960 116 T CB 1.305 70.168 68.868 -0.010 0.000 0.948 116 T HN 0.156 nan 8.240 nan 0.000 0.438 117 L N 5.054 126.245 121.223 -0.052 0.000 2.276 117 L HA 0.695 5.035 4.340 0.000 0.000 0.286 117 L C -0.914 175.891 176.870 -0.108 0.000 1.061 117 L CA -0.164 54.633 54.840 -0.072 0.000 0.807 117 L CB 0.796 42.852 42.059 -0.006 0.000 1.177 117 L HN 0.444 nan 8.230 nan 0.000 0.429 118 V N 5.617 125.438 119.914 -0.154 0.000 2.656 118 V HA 0.516 4.636 4.120 0.000 0.000 0.307 118 V C -0.640 175.377 176.094 -0.128 0.000 1.051 118 V CA -0.798 61.373 62.300 -0.215 0.000 0.893 118 V CB 2.029 33.574 31.823 -0.464 0.000 0.999 118 V HN 0.537 nan 8.190 nan 0.000 0.426 119 V N 4.670 124.528 119.914 -0.093 0.000 2.459 119 V HA 0.577 4.697 4.120 0.000 0.000 0.295 119 V C -0.401 175.646 176.094 -0.078 0.000 1.029 119 V CA -0.235 62.090 62.300 0.042 0.000 0.874 119 V CB 1.392 33.272 31.823 0.095 0.000 0.985 119 V HN 0.905 nan 8.190 nan 0.000 0.438 120 H N 3.580 122.727 119.070 0.128 0.000 2.508 120 H HA 0.297 4.853 4.556 0.000 0.000 0.344 120 H C 0.720 176.189 175.328 0.235 0.000 1.192 120 H CA 0.135 56.276 56.048 0.155 0.000 1.290 120 H CB 1.959 31.823 29.762 0.170 0.000 1.571 120 H HN 0.854 nan 8.280 nan 0.000 0.555 121 E N 1.286 121.689 120.200 0.338 0.000 2.077 121 E HA -0.112 4.238 4.350 0.000 0.000 0.193 121 E C -0.338 176.396 176.600 0.223 0.000 0.989 121 E CA 1.238 57.801 56.400 0.272 0.000 0.800 121 E CB 0.378 30.185 29.700 0.178 0.000 0.746 121 E HN 0.419 nan 8.360 nan 0.000 0.452 122 K N -0.755 119.734 120.400 0.149 0.000 2.346 122 K HA 0.565 4.885 4.320 0.000 0.000 0.238 122 K C -0.981 175.611 176.600 -0.014 0.000 1.039 122 K CA -0.599 55.691 56.287 0.004 0.000 0.861 122 K CB 1.697 34.211 32.500 0.024 0.000 1.278 122 K HN 0.055 nan 8.250 nan 0.000 0.460 123 A N 1.170 123.956 122.820 -0.057 0.000 2.462 123 A HA 0.028 4.348 4.320 0.000 0.000 0.243 123 A C -0.350 177.256 177.584 0.037 0.000 1.076 123 A CA 0.096 52.121 52.037 -0.021 0.000 0.773 123 A CB 0.037 19.018 19.000 -0.031 0.000 1.010 123 A HN 0.647 nan 8.150 nan 0.000 0.493 124 D N 1.347 121.800 120.400 0.089 0.000 2.312 124 D HA 0.138 4.778 4.640 0.000 0.000 0.252 124 D C 0.177 176.556 176.300 0.133 0.000 1.150 124 D CA -0.199 53.898 54.000 0.162 0.000 0.870 124 D CB 1.051 42.033 40.800 0.303 0.000 1.153 124 D HN 0.538 nan 8.370 nan 0.000 0.457 125 D N 3.655 124.121 120.400 0.110 0.000 2.328 125 D HA -0.043 4.597 4.640 0.000 0.000 0.226 125 D C 1.199 177.563 176.300 0.107 0.000 1.066 125 D CA -0.139 53.910 54.000 0.081 0.000 0.861 125 D CB -0.591 40.234 40.800 0.043 0.000 0.912 125 D HN 0.555 nan 8.370 nan 0.000 0.521 126 L N -1.301 120.034 121.223 0.186 0.000 4.179 126 L HA -0.243 4.097 4.340 0.000 0.000 0.418 126 L C 1.364 178.292 176.870 0.097 0.000 1.168 126 L CA 0.264 55.183 54.840 0.132 0.000 0.972 126 L CB -2.198 39.895 42.059 0.056 0.000 2.005 126 L HN 0.428 nan 8.230 nan 0.000 0.935 127 G N -0.565 108.357 108.800 0.202 0.000 2.176 127 G HA2 -0.315 3.645 3.960 0.000 0.000 0.253 127 G HA3 -0.315 3.645 3.960 0.000 0.000 0.253 127 G C 0.539 175.468 174.900 0.048 0.000 0.979 127 G CA 0.582 45.763 45.100 0.134 0.000 0.641 127 G HN 0.544 nan 8.290 nan 0.000 0.530 128 K N 0.420 120.844 120.400 0.041 0.000 2.498 128 K HA 0.429 4.749 4.320 0.000 0.000 0.207 128 K C 2.019 178.628 176.600 0.015 0.000 1.033 128 K CA 0.288 56.587 56.287 0.019 0.000 1.138 128 K CB 0.664 33.173 32.500 0.015 0.000 0.860 128 K HN 0.260 nan 8.250 nan 0.000 0.490 129 G N 0.794 109.604 108.800 0.016 0.000 2.679 129 G HA2 0.013 3.973 3.960 0.000 0.000 0.212 129 G HA3 0.013 3.973 3.960 0.000 0.000 0.212 129 G C 1.116 176.017 174.900 0.001 0.000 1.137 129 G CA 0.447 45.551 45.100 0.007 0.000 0.787 129 G HN 0.438 nan 8.290 nan 0.000 0.534 130 G N -0.141 108.659 108.800 0.001 0.000 2.179 130 G HA2 -0.294 3.666 3.960 0.000 0.000 0.260 130 G HA3 -0.294 3.666 3.960 0.000 0.000 0.260 130 G C 0.230 175.127 174.900 -0.004 0.000 0.977 130 G CA 0.676 45.775 45.100 -0.002 0.000 0.641 130 G HN 1.146 nan 8.290 nan 0.000 0.533 131 N N -0.949 117.747 118.700 -0.007 0.000 2.380 131 N HA 0.580 5.320 4.740 0.000 0.000 0.290 131 N C 0.711 176.212 175.510 -0.014 0.000 1.236 131 N CA -0.516 52.528 53.050 -0.010 0.000 0.780 131 N CB 0.916 39.396 38.487 -0.011 0.000 1.438 131 N HN -0.119 nan 8.380 nan 0.000 0.491 132 E N 0.303 120.494 120.200 -0.015 0.000 2.065 132 E HA -0.278 4.072 4.350 0.000 0.000 0.201 132 E C 0.938 177.519 176.600 -0.031 0.000 1.016 132 E CA 1.714 58.103 56.400 -0.019 0.000 0.818 132 E CB -0.142 29.548 29.700 -0.017 0.000 0.749 132 E HN 0.805 nan 8.360 nan 0.000 0.453 133 E N 0.685 120.862 120.200 -0.038 0.000 2.130 133 E HA -0.169 4.181 4.350 0.000 0.000 0.196 133 E C 2.058 178.606 176.600 -0.086 0.000 0.998 133 E CA 1.444 57.807 56.400 -0.061 0.000 0.806 133 E CB -0.460 29.209 29.700 -0.052 0.000 0.738 133 E HN 0.073 nan 8.360 nan 0.000 0.459 134 S N -1.046 114.620 115.700 -0.058 0.000 2.374 134 S HA -0.206 4.264 4.470 0.000 0.000 0.227 134 S C 1.942 176.517 174.600 -0.042 0.000 1.037 134 S CA 2.197 60.366 58.200 -0.051 0.000 1.024 134 S CB -0.779 62.416 63.200 -0.009 0.000 0.861 134 S HN 0.634 nan 8.310 nan 0.000 0.456 135 T N -1.654 112.885 114.554 -0.025 0.000 3.160 135 T HA 0.177 4.527 4.350 0.000 0.000 0.257 135 T C 1.294 176.000 174.700 0.010 0.000 1.147 135 T CA 0.521 62.622 62.100 0.002 0.000 1.064 135 T CB -0.107 68.761 68.868 -0.001 0.000 0.949 135 T HN 0.493 nan 8.240 nan 0.000 0.526 136 K N 0.677 121.036 120.400 -0.068 0.000 2.325 136 K HA 0.137 4.457 4.320 0.000 0.000 0.203 136 K C 2.136 178.536 176.600 -0.333 0.000 1.128 136 K CA 1.033 57.266 56.287 -0.090 0.000 0.931 136 K CB 0.458 32.884 32.500 -0.123 0.000 1.125 136 K HN 0.453 nan 8.250 nan 0.000 0.487 137 T N -3.475 110.786 114.554 -0.488 0.000 3.016 137 T HA 0.237 4.587 4.350 0.000 0.000 0.271 137 T C 1.309 175.539 174.700 -0.784 0.000 0.968 137 T CA 0.455 62.149 62.100 -0.677 0.000 0.891 137 T CB 1.019 69.673 68.868 -0.356 0.000 1.149 137 T HN 0.300 nan 8.240 nan 0.000 0.524 138 G N 2.615 110.986 108.800 -0.713 0.000 2.162 138 G HA2 -0.333 3.627 3.960 0.000 0.000 0.260 138 G HA3 -0.333 3.627 3.960 0.000 0.000 0.260 138 G C 0.415 175.245 174.900 -0.118 0.000 0.976 138 G CA 0.141 45.053 45.100 -0.313 0.000 0.655 138 G HN 0.661 nan 8.290 nan 0.000 0.533 139 N N -2.071 116.543 118.700 -0.143 0.000 2.725 139 N HA -0.259 4.481 4.740 0.000 0.000 0.249 139 N C 1.378 176.859 175.510 -0.048 0.000 1.103 139 N CA 1.507 54.513 53.050 -0.073 0.000 0.707 139 N CB -1.362 37.103 38.487 -0.037 0.000 1.043 139 N HN 1.579 nan 8.380 nan 0.000 0.553 140 A N -0.167 122.600 122.820 -0.088 0.000 2.206 140 A HA 0.433 4.753 4.320 0.000 0.000 0.211 140 A C 1.573 179.167 177.584 0.016 0.000 1.158 140 A CA 1.649 53.648 52.037 -0.064 0.000 0.761 140 A CB -0.182 18.729 19.000 -0.149 0.000 0.801 140 A HN 1.198 nan 8.150 nan 0.000 0.473 141 G N -0.660 108.158 108.800 0.030 0.000 2.593 141 G HA2 -0.164 3.796 3.960 0.000 0.000 0.237 141 G HA3 -0.164 3.796 3.960 0.000 0.000 0.237 141 G C 0.190 175.268 174.900 0.296 0.000 1.312 141 G CA -0.290 44.886 45.100 0.128 0.000 0.896 141 G HN 1.144 nan 8.290 nan 0.000 0.574 142 S N 0.268 116.106 115.700 0.231 0.000 2.542 142 S HA 0.253 4.723 4.470 0.000 0.000 0.287 142 S C 0.796 175.530 174.600 0.223 0.000 1.315 142 S CA 0.581 58.903 58.200 0.203 0.000 1.037 142 S CB 0.318 63.588 63.200 0.117 0.000 0.822 142 S HN 0.704 nan 8.310 nan 0.000 0.513 143 R N 1.759 122.283 120.500 0.040 0.000 2.287 143 R HA 0.246 4.586 4.340 0.000 0.000 0.327 143 R C 0.570 176.807 176.300 -0.104 0.000 1.109 143 R CA -0.274 55.708 56.100 -0.196 0.000 1.013 143 R CB -0.005 30.171 30.300 -0.206 0.000 1.126 143 R HN 0.589 nan 8.270 nan 0.000 0.503 144 L N 1.150 122.323 121.223 -0.084 0.000 2.156 144 L HA 0.071 4.411 4.340 0.000 0.000 0.208 144 L C 0.937 177.771 176.870 -0.060 0.000 1.095 144 L CA 0.823 55.637 54.840 -0.043 0.000 0.770 144 L CB -0.113 41.932 42.059 -0.023 0.000 0.914 144 L HN 0.597 nan 8.230 nan 0.000 0.439 145 A N -1.291 121.477 122.820 -0.086 0.000 2.608 145 A HA 0.607 4.927 4.320 0.000 0.000 0.292 145 A C -1.074 176.457 177.584 -0.088 0.000 1.066 145 A CA -0.485 51.510 52.037 -0.071 0.000 0.676 145 A CB 1.157 20.126 19.000 -0.051 0.000 1.277 145 A HN 0.228 nan 8.150 nan 0.000 0.413 146 c N -1.172 117.386 118.600 -0.070 0.000 3.314 146 c HA 1.069 5.639 4.570 0.000 0.000 0.344 146 c C 0.090 174.154 174.090 -0.043 0.000 1.461 146 c CA -0.183 56.101 56.329 -0.074 0.000 1.249 146 c CB 1.168 43.613 42.510 -0.110 0.000 1.632 146 c HN 2.634 nan 8.230 nan 0.000 0.452 147 G N -0.349 108.428 108.800 -0.039 0.000 2.616 147 G HA2 0.580 4.540 3.960 0.000 0.000 0.294 147 G HA3 0.580 4.540 3.960 0.000 0.000 0.294 147 G C -1.666 173.216 174.900 -0.030 0.000 1.489 147 G CA -0.391 44.694 45.100 -0.025 0.000 0.836 147 G HN 1.312 nan 8.290 nan 0.000 0.527 148 V N 1.682 121.576 119.914 -0.032 0.000 2.614 148 V HA 0.281 4.401 4.120 0.000 0.000 0.291 148 V C 0.743 176.797 176.094 -0.065 0.000 1.049 148 V CA -0.277 61.994 62.300 -0.048 0.000 1.038 148 V CB 1.228 33.026 31.823 -0.041 0.000 0.980 148 V HN 0.541 nan 8.190 nan 0.000 0.481 149 I N 4.488 124.989 120.570 -0.116 0.000 2.379 149 I HA 0.434 4.604 4.170 0.000 0.000 0.290 149 I C 0.931 176.953 176.117 -0.157 0.000 1.063 149 I CA 0.489 61.680 61.300 -0.183 0.000 1.351 149 I CB 0.544 38.324 38.000 -0.367 0.000 1.410 149 I HN 0.743 nan 8.210 nan 0.000 0.505 150 G N 6.345 115.079 108.800 -0.111 0.000 2.511 150 G HA2 0.688 4.648 3.960 0.000 0.000 0.318 150 G HA3 0.688 4.648 3.960 0.000 0.000 0.318 150 G C -0.491 174.368 174.900 -0.068 0.000 1.210 150 G CA -0.870 44.182 45.100 -0.080 0.000 0.969 150 G HN 0.462 nan 8.290 nan 0.000 0.484 151 I N 0.893 121.433 120.570 -0.050 0.000 2.692 151 I HA 0.343 4.513 4.170 0.000 0.000 0.284 151 I C 0.896 177.007 176.117 -0.011 0.000 1.159 151 I CA 0.186 61.468 61.300 -0.030 0.000 1.423 151 I CB 1.131 39.117 38.000 -0.023 0.000 1.380 151 I HN 0.495 nan 8.210 nan 0.000 0.580 152 A N 5.909 128.732 122.820 0.006 0.000 2.356 152 A HA 0.495 4.815 4.320 0.000 0.000 0.323 152 A C -0.365 177.236 177.584 0.028 0.000 1.119 152 A CA -0.595 51.453 52.037 0.019 0.000 0.790 152 A CB 1.409 20.427 19.000 0.030 0.000 1.273 152 A HN 0.734 nan 8.150 nan 0.000 0.452 153 Q N 0.000 119.817 119.800 0.028 0.000 2.315 153 Q HA 0.000 4.340 4.340 0.000 0.000 0.214 153 Q CA 0.000 55.822 55.803 0.031 0.000 1.022 153 Q CB 0.000 28.754 28.738 0.027 0.000 1.108 153 Q HN 0.000 nan 8.270 nan 0.000 0.481