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 3kh4_1_B 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 0.000 177.605 177.584 0.036 0.000 1.274 1 A CA 0.000 52.048 52.037 0.018 0.000 0.836 1 A CB 0.000 19.001 19.000 0.002 0.000 0.831 2 T N 1.024 115.605 114.554 0.046 0.000 2.851 2 T HA 0.091 4.437 4.350 -0.007 0.000 0.262 2 T C 0.910 175.667 174.700 0.094 0.000 1.043 2 T CA 1.446 63.585 62.100 0.067 0.000 1.140 2 T CB -0.042 68.864 68.868 0.064 0.000 0.872 2 T HN 0.605 nan 8.240 nan 0.000 0.446 3 K N 0.100 120.552 120.400 0.087 0.000 2.340 3 K HA 0.776 5.092 4.320 -0.007 0.000 0.244 3 K C -1.036 175.612 176.600 0.080 0.000 0.973 3 K CA -0.761 55.597 56.287 0.119 0.000 0.828 3 K CB 2.437 35.009 32.500 0.120 0.000 1.226 3 K HN 0.179 nan 8.250 nan 0.000 0.437 4 A N 0.670 123.558 122.820 0.112 0.000 2.588 4 A HA 0.825 5.140 4.320 -0.007 0.000 0.290 4 A C -1.739 175.919 177.584 0.125 0.000 1.136 4 A CA -0.666 51.387 52.037 0.027 0.000 0.681 4 A CB 1.882 20.783 19.000 -0.165 0.000 1.282 4 A HN 0.403 nan 8.150 nan 0.000 0.421 5 V N -1.402 118.544 119.914 0.054 0.000 3.216 5 V HA 0.715 4.830 4.120 -0.007 0.000 0.302 5 V C -1.656 174.476 176.094 0.063 0.000 1.286 5 V CA 0.071 62.434 62.300 0.105 0.000 1.048 5 V CB 1.913 33.747 31.823 0.019 0.000 1.081 5 V HN 2.082 nan 8.190 nan 0.000 0.442 6 C N 4.149 123.508 119.300 0.098 0.000 2.871 6 C HA 0.728 5.183 4.460 -0.007 0.000 0.378 6 C C -1.210 173.801 174.990 0.035 0.000 1.052 6 C CA -0.322 58.732 59.018 0.060 0.000 1.250 6 C CB 0.601 28.415 27.740 0.122 0.000 1.689 6 C HN 0.877 nan 8.230 nan 0.000 0.506 7 V N 7.125 127.041 119.914 0.004 0.000 2.383 7 V HA 0.383 4.498 4.120 -0.007 0.000 0.275 7 V C 0.162 176.252 176.094 -0.006 0.000 1.036 7 V CA -0.215 62.082 62.300 -0.006 0.000 0.889 7 V CB 1.274 33.087 31.823 -0.015 0.000 0.985 7 V HN 0.761 nan 8.190 nan 0.000 0.459 8 L N 6.519 127.740 121.223 -0.002 0.000 2.276 8 L HA 0.575 4.911 4.340 -0.007 0.000 0.286 8 L C 0.230 177.088 176.870 -0.020 0.000 1.061 8 L CA -0.108 54.728 54.840 -0.007 0.000 0.807 8 L CB 0.724 42.791 42.059 0.013 0.000 1.177 8 L HN 0.550 nan 8.230 nan 0.000 0.429 9 K N 2.064 122.447 120.400 -0.028 0.000 2.509 9 K HA 0.852 5.167 4.320 -0.007 0.000 0.266 9 K C -0.474 176.103 176.600 -0.038 0.000 0.987 9 K CA -0.758 55.511 56.287 -0.031 0.000 0.868 9 K CB 2.676 35.160 32.500 -0.027 0.000 1.421 9 K HN 0.707 nan 8.250 nan 0.000 0.444 10 G N -0.135 108.644 108.800 -0.035 0.000 2.548 10 G HA2 0.164 4.120 3.960 -0.007 0.000 0.301 10 G HA3 0.164 4.120 3.960 -0.007 0.000 0.301 10 G C -0.465 174.418 174.900 -0.029 0.000 1.349 10 G CA -0.459 44.618 45.100 -0.038 0.000 0.792 10 G HN 0.374 nan 8.290 nan 0.000 0.481 11 D N -0.122 120.263 120.400 -0.026 0.000 2.178 11 D HA 0.018 4.654 4.640 -0.007 0.000 0.201 11 D C 1.890 178.180 176.300 -0.016 0.000 0.980 11 D CA 1.447 55.436 54.000 -0.019 0.000 0.842 11 D CB -0.320 40.471 40.800 -0.015 0.000 0.948 11 D HN 0.523 nan 8.370 nan 0.000 0.472 12 G N 0.921 109.710 108.800 -0.019 0.000 2.583 12 G HA2 0.153 4.109 3.960 -0.007 0.000 0.275 12 G HA3 0.153 4.109 3.960 -0.007 0.000 0.275 12 G C -1.491 173.398 174.900 -0.019 0.000 1.342 12 G CA -0.409 44.681 45.100 -0.016 0.000 1.030 12 G HN 0.046 nan 8.290 nan 0.000 0.520 13 P HA 0.119 nan 4.420 nan 0.000 0.255 13 P C 0.235 177.518 177.300 -0.029 0.000 1.248 13 P CA -0.132 62.956 63.100 -0.020 0.000 0.807 13 P CB 0.181 31.872 31.700 -0.016 0.000 1.150 14 V N 2.351 122.243 119.914 -0.037 0.000 2.637 14 V HA 0.210 4.325 4.120 -0.007 0.000 0.296 14 V C 0.522 176.591 176.094 -0.043 0.000 1.046 14 V CA 0.332 62.602 62.300 -0.051 0.000 1.066 14 V CB 0.010 31.794 31.823 -0.064 0.000 0.968 14 V HN 0.346 nan 8.190 nan 0.000 0.483 15 Q N 3.059 122.832 119.800 -0.044 0.000 2.721 15 Q HA 0.700 5.036 4.340 -0.007 0.000 0.282 15 Q C -0.719 175.260 176.000 -0.035 0.000 0.932 15 Q CA -0.562 55.221 55.803 -0.034 0.000 0.816 15 Q CB 1.933 30.654 28.738 -0.029 0.000 1.506 15 Q HN 1.024 nan 8.270 nan 0.000 0.399 16 G N 0.696 109.479 108.800 -0.028 0.000 2.430 16 G HA2 0.517 4.473 3.960 -0.007 0.000 0.300 16 G HA3 0.517 4.473 3.960 -0.007 0.000 0.300 16 G C -1.692 173.189 174.900 -0.030 0.000 1.330 16 G CA -0.701 44.379 45.100 -0.033 0.000 0.813 16 G HN 0.539 nan 8.290 nan 0.000 0.487 17 I N 0.525 121.065 120.570 -0.050 0.000 2.545 17 I HA 0.518 4.684 4.170 -0.007 0.000 0.292 17 I C -1.000 175.049 176.117 -0.113 0.000 1.040 17 I CA -0.794 60.467 61.300 -0.065 0.000 1.068 17 I CB 1.860 39.811 38.000 -0.082 0.000 1.251 17 I HN 0.213 nan 8.210 nan 0.000 0.424 18 I N 4.592 125.103 120.570 -0.097 0.000 2.533 18 I HA 0.365 4.530 4.170 -0.007 0.000 0.290 18 I C -0.444 175.526 176.117 -0.245 0.000 1.056 18 I CA -0.660 60.522 61.300 -0.195 0.000 1.057 18 I CB 1.877 39.845 38.000 -0.053 0.000 1.240 18 I HN 0.580 nan 8.210 nan 0.000 0.423 19 N N 4.834 123.169 118.700 -0.609 0.000 2.443 19 N HA 0.741 5.477 4.740 -0.007 0.000 0.293 19 N C -1.342 173.881 175.510 -0.478 0.000 1.159 19 N CA -0.305 52.412 53.050 -0.555 0.000 0.904 19 N CB 1.659 39.427 38.487 -1.198 0.000 1.214 19 N HN 0.221 nan 8.380 nan 0.000 0.513 20 F N -0.110 119.779 119.950 -0.102 0.000 2.576 20 F HA 0.473 4.995 4.527 -0.009 0.000 0.313 20 F C -0.149 175.760 175.800 0.181 0.000 1.078 20 F CA -0.704 57.350 58.000 0.090 0.000 0.921 20 F CB 2.080 41.114 39.000 0.055 0.000 1.232 20 F HN 0.317 nan 8.300 nan 0.000 0.459 21 E N 1.786 122.230 120.200 0.406 0.000 2.291 21 E HA 0.256 4.601 4.350 -0.007 0.000 0.276 21 E C -1.770 174.960 176.600 0.218 0.000 0.896 21 E CA -0.613 55.967 56.400 0.300 0.000 0.774 21 E CB 1.926 31.818 29.700 0.320 0.000 1.227 21 E HN 0.727 nan 8.360 nan 0.000 0.413 22 Q N 4.698 124.597 119.800 0.165 0.000 2.558 22 Q HA 0.254 4.590 4.340 -0.007 0.000 0.252 22 Q C -0.036 176.018 176.000 0.090 0.000 1.015 22 Q CA -0.248 55.629 55.803 0.124 0.000 0.720 22 Q CB 0.857 29.666 28.738 0.118 0.000 1.215 22 Q HN 0.513 nan 8.270 nan 0.000 0.500 23 K N 1.257 121.702 120.400 0.076 0.000 2.097 23 K HA -0.065 4.250 4.320 -0.007 0.000 0.206 23 K C -0.160 176.466 176.600 0.044 0.000 1.049 23 K CA 1.092 57.412 56.287 0.054 0.000 0.933 23 K CB 0.352 32.876 32.500 0.040 0.000 0.717 23 K HN 0.518 nan 8.250 nan 0.000 0.442 24 E N 0.533 120.759 120.200 0.044 0.000 2.171 24 E HA 0.114 4.459 4.350 -0.007 0.000 0.271 24 E C -1.106 175.517 176.600 0.037 0.000 0.916 24 E CA -0.411 56.009 56.400 0.035 0.000 0.774 24 E CB 1.953 31.671 29.700 0.029 0.000 1.128 24 E HN -0.055 nan 8.360 nan 0.000 0.403 25 S N 3.362 119.080 115.700 0.030 0.000 2.575 25 S HA -0.092 4.373 4.470 -0.007 0.000 0.295 25 S C 0.568 175.181 174.600 0.023 0.000 1.267 25 S CA 0.148 58.364 58.200 0.027 0.000 1.074 25 S CB -0.094 63.118 63.200 0.019 0.000 0.829 25 S HN 0.675 nan 8.310 nan 0.000 0.497 26 N N 1.755 120.470 118.700 0.025 0.000 2.713 26 N HA -0.148 4.588 4.740 -0.007 0.000 0.251 26 N C 0.382 175.907 175.510 0.025 0.000 1.117 26 N CA 1.329 54.389 53.050 0.016 0.000 0.770 26 N CB -1.743 36.742 38.487 -0.004 0.000 1.137 26 N HN 0.762 nan 8.380 nan 0.000 0.566 27 G N 0.325 109.147 108.800 0.037 0.000 2.504 27 G HA2 0.520 4.476 3.960 -0.007 0.000 0.257 27 G HA3 0.520 4.476 3.960 -0.007 0.000 0.257 27 G C -2.220 172.715 174.900 0.058 0.000 1.451 27 G CA -0.328 44.797 45.100 0.041 0.000 1.059 27 G HN 0.139 nan 8.290 nan 0.000 0.550 28 P HA 0.458 nan 4.420 nan 0.000 0.281 28 P C -1.090 176.270 177.300 0.100 0.000 1.281 28 P CA -0.522 62.625 63.100 0.078 0.000 0.811 28 P CB 1.860 33.597 31.700 0.062 0.000 1.154 29 V N 0.818 120.807 119.914 0.125 0.000 2.419 29 V HA 0.255 4.371 4.120 -0.007 0.000 0.287 29 V C 0.247 176.441 176.094 0.166 0.000 1.017 29 V CA -0.661 61.741 62.300 0.169 0.000 0.844 29 V CB 1.169 33.126 31.823 0.223 0.000 1.011 29 V HN 0.439 nan 8.190 nan 0.000 0.429 30 K N 3.089 123.588 120.400 0.165 0.000 2.322 30 K HA 0.552 4.867 4.320 -0.007 0.000 0.283 30 K C -0.704 176.032 176.600 0.227 0.000 1.042 30 K CA -0.106 56.279 56.287 0.164 0.000 0.958 30 K CB 1.387 33.951 32.500 0.108 0.000 0.984 30 K HN 0.473 nan 8.250 nan 0.000 0.473 31 V N 4.876 124.881 119.914 0.152 0.000 2.407 31 V HA 0.507 4.622 4.120 -0.007 0.000 0.291 31 V C -0.992 175.183 176.094 0.136 0.000 1.018 31 V CA -0.708 61.563 62.300 -0.048 0.000 0.842 31 V CB 0.382 32.108 31.823 -0.163 0.000 0.996 31 V HN 0.922 nan 8.190 nan 0.000 0.426 32 W N 4.169 125.345 121.300 -0.208 0.000 3.074 32 W HA 0.930 5.585 4.660 -0.008 0.000 0.332 32 W C -0.130 176.324 176.519 -0.108 0.000 1.253 32 W CA 0.030 57.297 57.345 -0.130 0.000 1.180 32 W CB 1.376 30.788 29.460 -0.081 0.000 1.445 32 W HN 0.958 nan 8.180 nan 0.000 0.573 33 G N 0.524 109.176 108.800 -0.245 0.000 2.404 33 G HA2 0.445 4.401 3.960 -0.007 0.000 0.253 33 G HA3 0.445 4.401 3.960 -0.007 0.000 0.253 33 G C -1.469 173.371 174.900 -0.100 0.000 1.253 33 G CA -0.173 44.744 45.100 -0.304 0.000 0.917 33 G HN 1.235 nan 8.290 nan 0.000 0.480 34 S N -0.876 114.762 115.700 -0.104 0.000 2.543 34 S HA 0.721 5.187 4.470 -0.007 0.000 0.271 34 S C -1.257 173.301 174.600 -0.070 0.000 1.148 34 S CA -0.649 57.510 58.200 -0.068 0.000 0.914 34 S CB 0.908 64.086 63.200 -0.036 0.000 1.096 34 S HN 0.780 nan 8.310 nan 0.000 0.471 35 I N 4.070 124.594 120.570 -0.076 0.000 2.569 35 I HA 0.564 4.729 4.170 -0.007 0.000 0.296 35 I C -0.442 175.633 176.117 -0.070 0.000 1.028 35 I CA -0.917 60.340 61.300 -0.071 0.000 1.082 35 I CB 2.331 40.278 38.000 -0.088 0.000 1.264 35 I HN 0.638 nan 8.210 nan 0.000 0.429 36 K N 2.137 122.500 120.400 -0.061 0.000 2.400 36 K HA 0.822 5.137 4.320 -0.007 0.000 0.246 36 K C 0.232 176.796 176.600 -0.061 0.000 0.995 36 K CA -0.807 55.447 56.287 -0.055 0.000 0.840 36 K CB 2.009 34.487 32.500 -0.037 0.000 1.293 36 K HN 0.801 nan 8.250 nan 0.000 0.445 37 G N 0.573 109.341 108.800 -0.053 0.000 2.165 37 G HA2 -0.186 3.770 3.960 -0.007 0.000 0.226 37 G HA3 -0.186 3.770 3.960 -0.007 0.000 0.226 37 G C -0.576 174.282 174.900 -0.070 0.000 1.035 37 G CA -0.050 45.021 45.100 -0.048 0.000 0.744 37 G HN 0.334 nan 8.290 nan 0.000 0.501 38 L N 0.593 121.762 121.223 -0.089 0.000 2.322 38 L HA 0.688 5.024 4.340 -0.007 0.000 0.269 38 L C 1.158 178.029 176.870 0.002 0.000 1.012 38 L CA -0.797 53.955 54.840 -0.147 0.000 0.815 38 L CB 1.704 43.574 42.059 -0.314 0.000 1.295 38 L HN 0.266 nan 8.230 nan 0.000 0.438 39 T N -1.292 113.341 114.554 0.131 0.000 2.901 39 T HA 0.123 4.469 4.350 -0.007 0.000 0.301 39 T C -0.024 174.815 174.700 0.232 0.000 1.012 39 T CA -0.684 61.528 62.100 0.186 0.000 1.135 39 T CB 0.814 69.801 68.868 0.198 0.000 0.936 39 T HN 0.613 nan 8.240 nan 0.000 0.539 40 E N 1.539 121.807 120.200 0.113 0.000 2.604 40 E HA 0.294 4.640 4.350 -0.007 0.000 0.267 40 E C 0.942 177.593 176.600 0.086 0.000 0.970 40 E CA 1.007 57.458 56.400 0.084 0.000 0.956 40 E CB -0.483 29.243 29.700 0.043 0.000 0.939 40 E HN 1.121 nan 8.360 nan 0.000 0.465 41 G N 2.109 110.953 108.800 0.073 0.000 2.384 41 G HA2 -0.163 3.792 3.960 -0.007 0.000 0.204 41 G HA3 -0.163 3.792 3.960 -0.007 0.000 0.204 41 G C -1.109 173.805 174.900 0.024 0.000 1.237 41 G CA -0.448 44.663 45.100 0.020 0.000 1.060 41 G HN 0.575 nan 8.290 nan 0.000 0.514 42 L N 1.507 122.681 121.223 -0.082 0.000 2.375 42 L HA 0.689 5.025 4.340 -0.007 0.000 0.271 42 L C 0.388 177.110 176.870 -0.247 0.000 1.107 42 L CA -0.406 54.393 54.840 -0.068 0.000 0.806 42 L CB 1.340 43.370 42.059 -0.047 0.000 1.146 42 L HN 0.624 nan 8.230 nan 0.000 0.447 43 H N 1.160 120.245 119.070 0.025 0.000 2.856 43 H HA 0.296 4.847 4.556 -0.008 0.000 0.355 43 H C -0.170 175.202 175.328 0.073 0.000 1.079 43 H CA -0.716 55.367 56.048 0.059 0.000 1.240 43 H CB 1.898 31.692 29.762 0.053 0.000 1.701 43 H HN 0.751 nan 8.280 nan 0.000 0.527 44 G N 1.207 110.125 108.800 0.197 0.000 2.554 44 G HA2 0.255 4.211 3.960 -0.007 0.000 0.238 44 G HA3 0.255 4.211 3.960 -0.007 0.000 0.238 44 G C -1.048 173.867 174.900 0.024 0.000 1.259 44 G CA 0.161 45.292 45.100 0.051 0.000 0.843 44 G HN 0.386 nan 8.290 nan 0.000 0.582 45 F N 1.590 121.161 119.950 -0.631 0.000 2.991 45 F HA 0.425 4.948 4.527 -0.006 0.000 0.355 45 F C -0.762 174.789 175.800 -0.414 0.000 1.262 45 F CA -0.820 56.970 58.000 -0.350 0.000 1.127 45 F CB 0.863 39.804 39.000 -0.099 0.000 1.447 45 F HN 0.662 nan 8.300 nan 0.000 0.584 46 H N 2.869 121.875 119.070 -0.107 0.000 2.961 46 H HA 0.687 5.242 4.556 -0.003 0.000 0.371 46 H C -1.292 173.975 175.328 -0.103 0.000 1.190 46 H CA -1.439 54.531 56.048 -0.129 0.000 1.138 46 H CB 2.217 31.810 29.762 -0.280 0.000 1.816 46 H HN 0.222 nan 8.280 nan 0.000 0.551 47 V N 2.890 122.844 119.914 0.068 0.000 2.406 47 V HA 0.112 4.227 4.120 -0.007 0.000 0.272 47 V C 0.208 176.354 176.094 0.086 0.000 1.043 47 V CA -0.299 62.043 62.300 0.070 0.000 0.915 47 V CB 0.181 32.041 31.823 0.061 0.000 0.988 47 V HN 0.722 nan 8.190 nan 0.000 0.466 48 H N 2.576 121.600 119.070 -0.076 0.000 2.517 48 H HA 0.248 4.802 4.556 -0.003 0.000 0.346 48 H C 0.824 176.055 175.328 -0.160 0.000 1.222 48 H CA -0.525 55.473 56.048 -0.082 0.000 1.314 48 H CB 2.136 31.858 29.762 -0.067 0.000 1.609 48 H HN 0.709 nan 8.280 nan 0.000 0.571 49 E N 1.021 121.130 120.200 -0.153 0.000 2.077 49 E HA -0.111 4.235 4.350 -0.007 0.000 0.193 49 E C -0.460 175.893 176.600 -0.411 0.000 0.989 49 E CA 1.136 57.283 56.400 -0.421 0.000 0.800 49 E CB 0.278 29.456 29.700 -0.870 0.000 0.746 49 E HN 0.212 nan 8.360 nan 0.000 0.452 50 F N -1.121 118.824 119.950 -0.007 0.000 2.492 50 F HA 0.427 4.951 4.527 -0.005 0.000 0.327 50 F C 0.997 176.762 175.800 -0.058 0.000 1.079 50 F CA -1.107 56.870 58.000 -0.039 0.000 0.967 50 F CB 1.654 40.649 39.000 -0.009 0.000 1.169 50 F HN -0.165 nan 8.300 nan 0.000 0.472 51 G N 0.917 109.798 108.800 0.136 0.000 3.530 51 G HA2 0.033 3.989 3.960 -0.007 0.000 0.269 51 G HA3 0.033 3.989 3.960 -0.007 0.000 0.269 51 G C -0.471 174.445 174.900 0.027 0.000 1.314 51 G CA -0.108 45.012 45.100 0.033 0.000 1.441 51 G HN 0.481 nan 8.290 nan 0.000 0.595 52 D N 0.159 120.597 120.400 0.063 0.000 2.233 52 D HA 0.214 4.849 4.640 -0.007 0.000 0.240 52 D C 0.057 176.365 176.300 0.014 0.000 1.074 52 D CA -0.329 53.686 54.000 0.025 0.000 0.838 52 D CB 0.870 41.691 40.800 0.035 0.000 1.124 52 D HN 0.139 nan 8.370 nan 0.000 0.475 53 N N 1.876 120.572 118.700 -0.008 0.000 2.299 53 N HA 0.017 4.753 4.740 -0.007 0.000 0.246 53 N C 0.830 176.330 175.510 -0.016 0.000 1.254 53 N CA -0.094 52.946 53.050 -0.016 0.000 0.879 53 N CB 0.917 39.390 38.487 -0.024 0.000 1.214 53 N HN 0.307 nan 8.380 nan 0.000 0.510 54 T N 0.936 115.481 114.554 -0.015 0.000 2.597 54 T HA -0.174 4.171 4.350 -0.007 0.000 0.267 54 T C 1.175 175.867 174.700 -0.013 0.000 1.053 54 T CA 1.339 63.428 62.100 -0.017 0.000 1.165 54 T CB -0.002 68.853 68.868 -0.021 0.000 0.863 54 T HN 0.290 nan 8.240 nan 0.000 0.427 55 A N 0.923 123.738 122.820 -0.009 0.000 3.158 55 A HA 0.651 4.967 4.320 -0.007 0.000 0.319 55 A C 1.126 178.704 177.584 -0.009 0.000 1.204 55 A CA 0.083 52.116 52.037 -0.007 0.000 0.992 55 A CB -0.808 18.192 19.000 -0.001 0.000 1.110 55 A HN 0.732 nan 8.150 nan 0.000 0.519 56 G N -0.065 108.725 108.800 -0.016 0.000 2.582 56 G HA2 -0.362 3.593 3.960 -0.007 0.000 0.288 56 G HA3 -0.362 3.593 3.960 -0.007 0.000 0.288 56 G C 1.153 176.032 174.900 -0.034 0.000 1.247 56 G CA 0.356 45.440 45.100 -0.025 0.000 0.972 56 G HN 0.963 nan 8.290 nan 0.000 0.557 57 c N 0.621 119.190 118.600 -0.051 0.000 2.468 57 c HA 0.152 4.718 4.570 -0.007 0.000 0.277 57 c C 3.146 177.197 174.090 -0.066 0.000 1.400 57 c CA 1.852 58.130 56.329 -0.084 0.000 1.770 57 c CB -1.485 40.947 42.510 -0.131 0.000 1.905 57 c HN 0.871 nan 8.230 nan 0.000 0.519 58 T N 0.713 115.252 114.554 -0.026 0.000 2.849 58 T HA -0.145 4.201 4.350 -0.007 0.000 0.270 58 T C 1.776 176.503 174.700 0.045 0.000 1.066 58 T CA 1.717 63.824 62.100 0.012 0.000 1.130 58 T CB -0.372 68.510 68.868 0.022 0.000 0.864 58 T HN 0.576 nan 8.240 nan 0.000 0.481 59 S N 1.801 117.523 115.700 0.036 0.000 2.442 59 S HA 0.043 4.509 4.470 -0.007 0.000 0.236 59 S C 2.575 177.262 174.600 0.144 0.000 1.007 59 S CA 0.678 58.920 58.200 0.069 0.000 0.965 59 S CB -0.574 62.646 63.200 0.032 0.000 0.773 59 S HN 0.677 nan 8.310 nan 0.000 0.504 60 A N 1.330 124.207 122.820 0.095 0.000 1.978 60 A HA 0.339 4.654 4.320 -0.007 0.000 0.220 60 A C 1.556 179.257 177.584 0.195 0.000 1.170 60 A CA 1.341 53.449 52.037 0.118 0.000 0.636 60 A CB -1.217 17.751 19.000 -0.053 0.000 0.810 60 A HN 0.996 nan 8.150 nan 0.000 0.448 61 G N -1.493 107.431 108.800 0.207 0.000 2.632 61 G HA2 -0.109 3.847 3.960 -0.007 0.000 0.224 61 G HA3 -0.109 3.847 3.960 -0.007 0.000 0.224 61 G C -2.525 172.496 174.900 0.202 0.000 1.341 61 G CA -0.210 45.001 45.100 0.185 0.000 0.880 61 G HN 0.599 nan 8.290 nan 0.000 0.566 62 P HA 0.240 nan 4.420 nan 0.000 0.279 62 P C -0.007 177.254 177.300 -0.064 0.000 1.282 62 P CA -0.373 62.760 63.100 0.055 0.000 0.788 62 P CB 0.261 31.932 31.700 -0.047 0.000 1.139 63 H N -0.903 117.935 119.070 -0.387 0.000 2.972 63 H HA -0.020 4.533 4.556 -0.005 0.000 0.343 63 H C -0.012 175.150 175.328 -0.277 0.000 1.054 63 H CA -0.287 55.494 56.048 -0.444 0.000 1.412 63 H CB 0.037 29.644 29.762 -0.258 0.000 1.385 63 H HN 0.297 nan 8.280 nan 0.000 0.600 64 F N 3.846 123.660 119.950 -0.226 0.000 2.519 64 F HA -0.011 4.519 4.527 0.006 0.000 0.375 64 F C 0.128 175.803 175.800 -0.208 0.000 1.084 64 F CA -0.509 57.366 58.000 -0.209 0.000 1.147 64 F CB -0.296 38.618 39.000 -0.142 0.000 1.088 64 F HN 0.440 nan 8.300 nan 0.000 0.555 65 N N 8.231 126.653 118.700 -0.463 0.000 2.722 65 N HA 0.316 5.052 4.740 -0.007 0.000 0.242 65 N C -2.257 172.980 175.510 -0.456 0.000 1.398 65 N CA -1.529 51.199 53.050 -0.536 0.000 0.755 65 N CB 0.863 38.958 38.487 -0.653 0.000 1.268 65 N HN 0.255 nan 8.380 nan 0.000 0.522 66 P HA 0.069 nan 4.420 nan 0.000 0.227 66 P C 0.669 177.839 177.300 -0.216 0.000 1.161 66 P CA 0.509 63.390 63.100 -0.365 0.000 0.788 66 P CB 0.575 32.005 31.700 -0.450 0.000 0.822 67 L N -0.982 120.104 121.223 -0.227 0.000 2.628 67 L HA 0.235 4.571 4.340 -0.007 0.000 0.229 67 L C 0.622 177.442 176.870 -0.085 0.000 1.137 67 L CA -0.046 54.725 54.840 -0.115 0.000 0.909 67 L CB -0.750 41.255 42.059 -0.090 0.000 1.137 67 L HN -0.235 nan 8.230 nan 0.000 0.470 68 S N 0.610 116.244 115.700 -0.109 0.000 3.614 68 S HA -0.145 4.321 4.470 -0.007 0.000 0.360 68 S C 0.662 175.247 174.600 -0.026 0.000 1.023 68 S CA 0.482 58.637 58.200 -0.075 0.000 1.114 68 S CB -1.040 62.129 63.200 -0.051 0.000 0.907 68 S HN 0.394 nan 8.310 nan 0.000 0.470 69 R N 1.194 121.700 120.500 0.011 0.000 2.531 69 R HA 0.443 4.779 4.340 -0.007 0.000 0.260 69 R C 0.677 177.063 176.300 0.143 0.000 1.144 69 R CA -0.545 55.589 56.100 0.056 0.000 1.171 69 R CB 0.327 30.650 30.300 0.039 0.000 1.199 69 R HN 0.234 nan 8.270 nan 0.000 0.594 70 K N 1.011 121.435 120.400 0.040 0.000 2.118 70 K HA 0.133 4.449 4.320 -0.007 0.000 0.264 70 K C 0.122 176.546 176.600 -0.294 0.000 1.000 70 K CA -0.620 55.660 56.287 -0.012 0.000 0.929 70 K CB 0.607 33.081 32.500 -0.043 0.000 1.021 70 K HN 0.510 nan 8.250 nan 0.000 0.463 71 H N -0.417 118.287 119.070 -0.609 0.000 2.871 71 H HA 0.265 4.814 4.556 -0.012 0.000 0.355 71 H C 0.114 175.175 175.328 -0.445 0.000 1.092 71 H CA 1.284 56.762 56.048 -0.951 0.000 1.420 71 H CB 0.595 29.944 29.762 -0.688 0.000 1.400 71 H HN 0.743 nan 8.280 nan 0.000 0.604 72 G N 1.481 109.657 108.800 -1.040 0.000 2.682 72 G HA2 0.486 4.441 3.960 -0.007 0.000 0.303 72 G HA3 0.486 4.441 3.960 -0.007 0.000 0.303 72 G C -0.381 174.173 174.900 -0.577 0.000 1.341 72 G CA -0.536 44.188 45.100 -0.627 0.000 0.784 72 G HN 0.896 nan 8.290 nan 0.000 0.497 73 G N -0.763 107.882 108.800 -0.258 0.000 2.562 73 G HA2 0.538 4.494 3.960 -0.007 0.000 0.275 73 G HA3 0.538 4.494 3.960 -0.007 0.000 0.275 73 G C -0.964 173.891 174.900 -0.076 0.000 1.196 73 G CA -0.667 44.363 45.100 -0.117 0.000 0.908 73 G HN 0.380 nan 8.290 nan 0.000 0.524 74 P HA 0.011 nan 4.420 nan 0.000 0.220 74 P C 1.128 178.435 177.300 0.013 0.000 1.152 74 P CA 1.121 64.235 63.100 0.024 0.000 0.812 74 P CB 0.377 32.121 31.700 0.073 0.000 0.792 75 K N -0.766 119.638 120.400 0.007 0.000 2.400 75 K HA 0.065 4.381 4.320 -0.007 0.000 0.194 75 K C 0.565 177.158 176.600 -0.012 0.000 1.033 75 K CA -0.005 56.285 56.287 0.005 0.000 1.021 75 K CB -0.109 32.396 32.500 0.009 0.000 0.808 75 K HN 0.185 nan 8.250 nan 0.000 0.505 76 D N 1.470 121.851 120.400 -0.032 0.000 2.378 76 D HA -0.069 4.566 4.640 -0.007 0.000 0.238 76 D C 0.924 177.199 176.300 -0.042 0.000 1.180 76 D CA 0.484 54.456 54.000 -0.047 0.000 0.895 76 D CB 1.114 41.864 40.800 -0.082 0.000 1.192 76 D HN 0.098 nan 8.370 nan 0.000 0.438 77 E N 0.594 120.771 120.200 -0.039 0.000 2.057 77 E HA -0.115 4.231 4.350 -0.007 0.000 0.190 77 E C -0.021 176.554 176.600 -0.041 0.000 0.969 77 E CA 0.176 56.559 56.400 -0.029 0.000 0.812 77 E CB 0.250 29.938 29.700 -0.020 0.000 0.777 77 E HN 0.303 nan 8.360 nan 0.000 0.455 78 E N 1.488 121.656 120.200 -0.055 0.000 2.029 78 E HA 0.026 4.372 4.350 -0.007 0.000 0.276 78 E C -0.750 175.776 176.600 -0.122 0.000 1.163 78 E CA 0.010 56.368 56.400 -0.070 0.000 0.909 78 E CB -0.031 29.630 29.700 -0.064 0.000 1.046 78 E HN 0.168 nan 8.360 nan 0.000 0.406 79 R N 2.182 122.612 120.500 -0.117 0.000 2.734 79 R HA 0.407 4.743 4.340 -0.007 0.000 0.271 79 R C -0.932 175.322 176.300 -0.078 0.000 1.021 79 R CA -0.923 55.067 56.100 -0.184 0.000 0.893 79 R CB 0.678 30.888 30.300 -0.150 0.000 1.244 79 R HN 0.393 nan 8.270 nan 0.000 0.464 80 H N 0.285 119.287 119.070 -0.113 0.000 2.652 80 H HA 0.080 4.623 4.556 -0.022 0.000 0.349 80 H C 1.139 176.396 175.328 -0.118 0.000 1.099 80 H CA -0.654 55.329 56.048 -0.108 0.000 1.417 80 H CB 1.768 31.522 29.762 -0.013 0.000 1.457 80 H HN 0.303 nan 8.280 nan 0.000 0.568 81 V N 3.102 122.946 119.914 -0.116 0.000 2.439 81 V HA -0.258 3.857 4.120 -0.007 0.000 0.253 81 V C 2.216 178.328 176.094 0.031 0.000 1.074 81 V CA 2.329 64.526 62.300 -0.172 0.000 1.076 81 V CB -0.615 30.879 31.823 -0.549 0.000 0.664 81 V HN 1.070 nan 8.190 nan 0.000 0.461 82 G N -0.898 107.965 108.800 0.104 0.000 3.088 82 G HA2 -0.021 3.935 3.960 -0.007 0.000 0.212 82 G HA3 -0.021 3.935 3.960 -0.007 0.000 0.212 82 G C 0.100 175.114 174.900 0.190 0.000 1.173 82 G CA -0.137 45.076 45.100 0.189 0.000 0.779 82 G HN 0.453 nan 8.290 nan 0.000 0.540 83 D N 1.004 121.521 120.400 0.196 0.000 2.441 83 D HA 0.215 4.851 4.640 -0.007 0.000 0.221 83 D C 0.972 177.406 176.300 0.224 0.000 1.156 83 D CA -0.116 54.034 54.000 0.251 0.000 0.896 83 D CB 1.404 42.230 40.800 0.042 0.000 1.028 83 D HN 0.113 nan 8.370 nan 0.000 0.509 84 L N 1.495 122.894 121.223 0.293 0.000 2.685 84 L HA 0.206 4.542 4.340 -0.007 0.000 0.233 84 L C 1.663 178.696 176.870 0.271 0.000 1.173 84 L CA -0.324 54.670 54.840 0.256 0.000 0.961 84 L CB -0.361 41.868 42.059 0.284 0.000 1.217 84 L HN 0.504 nan 8.230 nan 0.000 0.478 85 G N 1.207 110.170 108.800 0.273 0.000 2.591 85 G HA2 -0.298 3.658 3.960 -0.007 0.000 0.298 85 G HA3 -0.298 3.658 3.960 -0.007 0.000 0.298 85 G C 0.056 175.078 174.900 0.205 0.000 1.195 85 G CA 0.006 45.238 45.100 0.219 0.000 0.989 85 G HN 0.388 nan 8.290 nan 0.000 0.551 86 N N -0.300 118.482 118.700 0.136 0.000 2.381 86 N HA 0.665 5.400 4.740 -0.007 0.000 0.294 86 N C -0.219 175.294 175.510 0.006 0.000 1.216 86 N CA 0.266 53.371 53.050 0.091 0.000 0.803 86 N CB 2.339 40.865 38.487 0.065 0.000 1.372 86 N HN 1.317 nan 8.380 nan 0.000 0.500 87 V N -2.263 117.624 119.914 -0.046 0.000 3.040 87 V HA 0.728 4.844 4.120 -0.007 0.000 0.312 87 V C -0.361 175.716 176.094 -0.029 0.000 1.115 87 V CA -0.484 61.730 62.300 -0.143 0.000 0.998 87 V CB 1.743 33.331 31.823 -0.392 0.000 1.042 87 V HN 0.553 nan 8.190 nan 0.000 0.433 88 T N 2.707 117.239 114.554 -0.037 0.000 2.792 88 T HA 0.793 5.139 4.350 -0.007 0.000 0.280 88 T C -0.073 174.637 174.700 0.017 0.000 0.990 88 T CA 0.132 62.239 62.100 0.013 0.000 0.960 88 T CB 1.319 70.186 68.868 -0.002 0.000 0.939 88 T HN 1.385 nan 8.240 nan 0.000 0.439 89 A N 3.297 126.158 122.820 0.068 0.000 2.290 89 A HA 0.581 4.897 4.320 -0.007 0.000 0.310 89 A C 0.275 177.878 177.584 0.032 0.000 1.202 89 A CA -0.665 51.400 52.037 0.046 0.000 0.837 89 A CB 0.187 19.242 19.000 0.092 0.000 1.139 89 A HN 0.779 nan 8.150 nan 0.000 0.509 90 D N 1.115 121.521 120.400 0.011 0.000 2.371 90 D HA -0.078 4.557 4.640 -0.007 0.000 0.231 90 D C 1.334 177.644 176.300 0.016 0.000 1.283 90 D CA 0.340 54.345 54.000 0.009 0.000 0.884 90 D CB 0.621 41.422 40.800 0.002 0.000 1.235 90 D HN 0.493 nan 8.370 nan 0.000 0.503 91 K N 0.509 120.916 120.400 0.012 0.000 2.020 91 K HA -0.177 4.139 4.320 -0.007 0.000 0.212 91 K C 0.985 177.592 176.600 0.011 0.000 1.050 91 K CA 1.494 57.788 56.287 0.012 0.000 0.929 91 K CB -0.286 32.219 32.500 0.008 0.000 0.714 91 K HN 0.393 nan 8.250 nan 0.000 0.443 92 D N -0.874 119.530 120.400 0.006 0.000 2.363 92 D HA 0.043 4.679 4.640 -0.007 0.000 0.226 92 D C 0.926 177.225 176.300 -0.001 0.000 1.020 92 D CA 0.814 54.815 54.000 0.002 0.000 0.892 92 D CB 0.044 40.843 40.800 -0.001 0.000 0.900 92 D HN 0.451 nan 8.370 nan 0.000 0.531 93 G N -0.160 108.641 108.800 0.003 0.000 2.155 93 G HA2 -0.289 3.666 3.960 -0.007 0.000 0.257 93 G HA3 -0.289 3.666 3.960 -0.007 0.000 0.257 93 G C 0.319 175.203 174.900 -0.028 0.000 0.983 93 G CA 0.282 45.379 45.100 -0.006 0.000 0.676 93 G HN 0.326 nan 8.290 nan 0.000 0.528 94 V N 0.852 120.753 119.914 -0.022 0.000 2.432 94 V HA 0.692 4.808 4.120 -0.007 0.000 0.275 94 V C 0.718 176.790 176.094 -0.035 0.000 1.043 94 V CA 0.007 62.288 62.300 -0.032 0.000 0.925 94 V CB 1.476 33.286 31.823 -0.022 0.000 0.985 94 V HN 1.077 nan 8.190 nan 0.000 0.466 95 A N 3.772 126.557 122.820 -0.058 0.000 2.271 95 A HA 0.567 4.883 4.320 -0.007 0.000 0.317 95 A C -0.359 177.182 177.584 -0.071 0.000 1.245 95 A CA -0.606 51.391 52.037 -0.067 0.000 0.857 95 A CB 0.377 19.317 19.000 -0.101 0.000 1.175 95 A HN 0.752 nan 8.150 nan 0.000 0.512 96 D N 2.907 123.277 120.400 -0.050 0.000 2.479 96 D HA 0.278 4.914 4.640 -0.007 0.000 0.218 96 D C -0.005 176.271 176.300 -0.041 0.000 1.131 96 D CA 0.252 54.235 54.000 -0.029 0.000 0.916 96 D CB 1.199 41.998 40.800 -0.001 0.000 1.022 96 D HN 0.217 nan 8.370 nan 0.000 0.515 97 V N 1.738 121.607 119.914 -0.074 0.000 2.715 97 V HA 0.285 4.401 4.120 -0.007 0.000 0.299 97 V C 0.645 176.747 176.094 0.014 0.000 1.054 97 V CA 0.323 62.557 62.300 -0.111 0.000 1.077 97 V CB 1.426 33.114 31.823 -0.225 0.000 0.972 97 V HN 0.480 nan 8.190 nan 0.000 0.484 98 S N 5.252 120.957 115.700 0.008 0.000 2.590 98 S HA 0.664 5.130 4.470 -0.007 0.000 0.286 98 S C -1.347 173.277 174.600 0.040 0.000 1.147 98 S CA -0.522 57.721 58.200 0.072 0.000 0.963 98 S CB 0.433 63.666 63.200 0.055 0.000 1.124 98 S HN 0.545 nan 8.310 nan 0.000 0.458 99 I N 3.187 123.797 120.570 0.067 0.000 2.722 99 I HA 0.403 4.569 4.170 -0.007 0.000 0.292 99 I C -0.551 175.613 176.117 0.077 0.000 1.267 99 I CA -0.648 60.692 61.300 0.066 0.000 1.036 99 I CB 2.401 40.457 38.000 0.094 0.000 1.281 99 I HN 0.538 nan 8.210 nan 0.000 0.423 100 E N 3.220 123.460 120.200 0.066 0.000 2.214 100 E HA 0.531 4.877 4.350 -0.007 0.000 0.274 100 E C -1.540 175.112 176.600 0.086 0.000 0.977 100 E CA -0.569 55.874 56.400 0.072 0.000 0.827 100 E CB 2.769 32.498 29.700 0.049 0.000 1.130 100 E HN 0.538 nan 8.360 nan 0.000 0.394 101 D N -0.685 119.776 120.400 0.102 0.000 2.803 101 D HA 0.153 4.789 4.640 -0.007 0.000 0.218 101 D C -0.830 175.537 176.300 0.111 0.000 1.245 101 D CA -0.340 53.724 54.000 0.107 0.000 0.821 101 D CB 1.313 42.192 40.800 0.132 0.000 1.626 101 D HN 0.239 nan 8.370 nan 0.000 0.487 102 S N 0.877 116.636 115.700 0.099 0.000 2.819 102 S HA 0.157 4.622 4.470 -0.007 0.000 0.249 102 S C 1.078 175.747 174.600 0.114 0.000 1.030 102 S CA -0.314 57.945 58.200 0.098 0.000 1.052 102 S CB 0.596 63.838 63.200 0.070 0.000 1.017 102 S HN 0.287 nan 8.310 nan 0.000 0.576 103 V N 2.753 122.746 119.914 0.131 0.000 2.407 103 V HA 0.141 4.257 4.120 -0.007 0.000 0.245 103 V C 1.345 177.591 176.094 0.254 0.000 1.041 103 V CA 0.994 63.398 62.300 0.174 0.000 1.040 103 V CB -0.369 31.523 31.823 0.115 0.000 0.671 103 V HN 0.722 nan 8.190 nan 0.000 0.455 104 I N -1.758 118.936 120.570 0.208 0.000 2.945 104 I HA 0.534 4.700 4.170 -0.007 0.000 0.292 104 I C 0.021 176.269 176.117 0.219 0.000 1.093 104 I CA 0.331 61.773 61.300 0.236 0.000 1.336 104 I CB 1.227 39.364 38.000 0.227 0.000 1.435 104 I HN 0.098 nan 8.210 nan 0.000 0.593 105 S N 2.480 118.307 115.700 0.210 0.000 2.550 105 S HA 0.511 4.977 4.470 -0.007 0.000 0.270 105 S C 0.145 174.811 174.600 0.110 0.000 1.145 105 S CA -0.852 57.439 58.200 0.152 0.000 0.852 105 S CB 1.756 65.036 63.200 0.134 0.000 1.119 105 S HN 0.712 nan 8.310 nan 0.000 0.465 106 L N 2.024 123.295 121.223 0.079 0.000 2.529 106 L HA 0.251 4.586 4.340 -0.007 0.000 0.223 106 L C 0.828 177.714 176.870 0.026 0.000 1.113 106 L CA 0.173 55.032 54.840 0.031 0.000 0.861 106 L CB -0.133 41.947 42.059 0.035 0.000 1.012 106 L HN 0.671 nan 8.230 nan 0.000 0.461 107 S N -1.440 114.286 115.700 0.044 0.000 2.810 107 S HA 0.843 5.309 4.470 -0.007 0.000 0.315 107 S C 0.204 174.833 174.600 0.047 0.000 1.138 107 S CA -0.128 58.093 58.200 0.035 0.000 0.889 107 S CB 2.212 65.429 63.200 0.028 0.000 1.236 107 S HN 0.273 nan 8.310 nan 0.000 0.548 108 G N 1.129 109.951 108.800 0.036 0.000 2.750 108 G HA2 -0.172 3.783 3.960 -0.007 0.000 0.228 108 G HA3 -0.172 3.783 3.960 -0.007 0.000 0.228 108 G C -0.363 174.583 174.900 0.077 0.000 1.367 108 G CA 0.366 45.485 45.100 0.032 0.000 0.871 108 G HN 1.279 nan 8.290 nan 0.000 0.560 109 D N -2.005 118.450 120.400 0.091 0.000 2.340 109 D HA 0.179 4.815 4.640 -0.007 0.000 0.217 109 D C 1.139 177.670 176.300 0.384 0.000 1.081 109 D CA 0.704 54.814 54.000 0.184 0.000 0.842 109 D CB -0.131 40.755 40.800 0.143 0.000 0.934 109 D HN 0.721 nan 8.370 nan 0.000 0.511 110 H N -0.514 118.637 119.070 0.135 0.000 2.517 110 H HA 0.178 4.730 4.556 -0.007 0.000 0.282 110 H C 0.305 175.782 175.328 0.247 0.000 1.023 110 H CA -0.780 55.397 56.048 0.216 0.000 1.169 110 H CB 0.264 30.101 29.762 0.126 0.000 1.454 110 H HN 0.224 nan 8.280 nan 0.000 0.556 111 C N 2.595 122.046 119.300 0.252 0.000 2.590 111 C HA -0.004 4.451 4.460 -0.007 0.000 0.411 111 C C 1.995 176.988 174.990 0.006 0.000 1.420 111 C CA -0.139 58.941 59.018 0.103 0.000 1.643 111 C CB -1.437 26.334 27.740 0.051 0.000 2.528 111 C HN 0.682 nan 8.230 nan 0.000 0.606 112 I N 4.436 124.965 120.570 -0.068 0.000 3.956 112 I HA 0.390 4.555 4.170 -0.007 0.000 0.333 112 I C 0.422 176.380 176.117 -0.266 0.000 1.302 112 I CA -0.218 60.942 61.300 -0.232 0.000 1.122 112 I CB -0.328 37.581 38.000 -0.152 0.000 1.013 112 I HN 0.504 nan 8.210 nan 0.000 0.405 113 I N 3.605 124.055 120.570 -0.201 0.000 2.598 113 I HA 0.218 4.384 4.170 -0.007 0.000 0.284 113 I C 1.365 177.384 176.117 -0.164 0.000 1.140 113 I CA 1.242 62.427 61.300 -0.192 0.000 1.420 113 I CB 0.637 38.556 38.000 -0.134 0.000 1.387 113 I HN 0.570 nan 8.210 nan 0.000 0.553 114 G N 5.170 113.874 108.800 -0.159 0.000 2.159 114 G HA2 -0.201 3.755 3.960 -0.007 0.000 0.227 114 G HA3 -0.201 3.755 3.960 -0.007 0.000 0.227 114 G C 0.178 175.005 174.900 -0.122 0.000 0.986 114 G CA -0.550 44.480 45.100 -0.116 0.000 0.651 114 G HN 0.583 nan 8.290 nan 0.000 0.523 115 R N -0.052 120.341 120.500 -0.178 0.000 2.832 115 R HA 0.638 4.973 4.340 -0.007 0.000 0.271 115 R C -0.425 175.798 176.300 -0.127 0.000 0.996 115 R CA -0.550 55.444 56.100 -0.178 0.000 0.977 115 R CB 1.165 31.256 30.300 -0.348 0.000 1.168 115 R HN 0.113 nan 8.270 nan 0.000 0.482 116 T N 2.340 116.849 114.554 -0.074 0.000 2.869 116 T HA 0.202 4.548 4.350 -0.007 0.000 0.295 116 T C -0.293 174.372 174.700 -0.059 0.000 0.987 116 T CA -0.427 61.634 62.100 -0.065 0.000 1.109 116 T CB 0.649 69.479 68.868 -0.063 0.000 0.932 116 T HN 0.165 nan 8.240 nan 0.000 0.518 117 L N 4.894 126.076 121.223 -0.068 0.000 2.334 117 L HA 0.708 5.044 4.340 -0.007 0.000 0.277 117 L C -0.949 175.856 176.870 -0.109 0.000 1.075 117 L CA -0.198 54.594 54.840 -0.080 0.000 0.804 117 L CB 1.082 43.117 42.059 -0.040 0.000 1.174 117 L HN 0.439 nan 8.230 nan 0.000 0.438 118 V N 5.100 124.940 119.914 -0.124 0.000 2.760 118 V HA 0.516 4.631 4.120 -0.007 0.000 0.309 118 V C -0.802 175.279 176.094 -0.021 0.000 1.077 118 V CA -0.761 61.451 62.300 -0.146 0.000 0.910 118 V CB 1.983 33.601 31.823 -0.341 0.000 1.008 118 V HN 0.617 nan 8.190 nan 0.000 0.424 119 V N 4.285 124.208 119.914 0.014 0.000 2.581 119 V HA 0.658 4.774 4.120 -0.007 0.000 0.303 119 V C -0.649 175.475 176.094 0.049 0.000 1.041 119 V CA -0.114 62.288 62.300 0.170 0.000 0.907 119 V CB 1.711 33.638 31.823 0.173 0.000 0.994 119 V HN 0.941 nan 8.190 nan 0.000 0.442 120 H N 2.982 122.136 119.070 0.141 0.000 2.737 120 H HA 0.347 4.899 4.556 -0.007 0.000 0.358 120 H C 0.443 175.929 175.328 0.262 0.000 1.187 120 H CA -0.134 56.016 56.048 0.170 0.000 1.221 120 H CB 2.309 32.186 29.762 0.192 0.000 1.799 120 H HN 0.845 nan 8.280 nan 0.000 0.568 121 E N 1.053 121.456 120.200 0.338 0.000 2.038 121 E HA -0.118 4.227 4.350 -0.007 0.000 0.195 121 E C -0.255 176.480 176.600 0.225 0.000 1.000 121 E CA 1.375 57.936 56.400 0.270 0.000 0.803 121 E CB 0.367 30.169 29.700 0.169 0.000 0.750 121 E HN 0.428 nan 8.360 nan 0.000 0.448 122 K N -0.860 119.621 120.400 0.135 0.000 2.307 122 K HA 0.591 4.906 4.320 -0.007 0.000 0.239 122 K C -0.770 175.802 176.600 -0.047 0.000 1.083 122 K CA -0.636 55.630 56.287 -0.035 0.000 0.913 122 K CB 1.056 33.558 32.500 0.003 0.000 1.322 122 K HN 0.011 nan 8.250 nan 0.000 0.514 123 A N 1.322 124.096 122.820 -0.078 0.000 2.440 123 A HA 0.048 4.364 4.320 -0.007 0.000 0.251 123 A C -0.363 177.244 177.584 0.040 0.000 1.089 123 A CA -0.055 51.968 52.037 -0.024 0.000 0.779 123 A CB -0.036 18.943 19.000 -0.034 0.000 1.022 123 A HN 0.645 nan 8.150 nan 0.000 0.492 124 D N 1.187 121.640 120.400 0.089 0.000 2.425 124 D HA 0.115 4.751 4.640 -0.007 0.000 0.247 124 D C 0.368 176.739 176.300 0.118 0.000 1.147 124 D CA 0.080 54.174 54.000 0.158 0.000 0.879 124 D CB 0.925 41.908 40.800 0.304 0.000 1.179 124 D HN 0.541 nan 8.370 nan 0.000 0.456 125 D N 3.725 124.188 120.400 0.105 0.000 2.328 125 D HA -0.017 4.619 4.640 -0.007 0.000 0.221 125 D C 1.092 177.434 176.300 0.071 0.000 1.072 125 D CA -0.178 53.862 54.000 0.067 0.000 0.850 125 D CB -0.520 40.303 40.800 0.038 0.000 0.922 125 D HN 0.535 nan 8.370 nan 0.000 0.516 126 L N -1.077 120.215 121.223 0.115 0.000 4.232 126 L HA -0.253 4.083 4.340 -0.007 0.000 0.415 126 L C 1.401 178.249 176.870 -0.035 0.000 1.168 126 L CA 0.311 55.162 54.840 0.019 0.000 0.966 126 L CB -2.143 39.915 42.059 -0.002 0.000 2.052 126 L HN 0.463 nan 8.230 nan 0.000 0.887 127 G N -0.522 108.320 108.800 0.071 0.000 2.195 127 G HA2 -0.303 3.652 3.960 -0.007 0.000 0.246 127 G HA3 -0.303 3.652 3.960 -0.007 0.000 0.246 127 G C 0.624 175.528 174.900 0.006 0.000 0.984 127 G CA 0.461 45.584 45.100 0.038 0.000 0.633 127 G HN 0.489 nan 8.290 nan 0.000 0.525 128 K N 0.847 121.250 120.400 0.005 0.000 2.500 128 K HA 0.370 4.686 4.320 -0.007 0.000 0.206 128 K C 1.910 178.510 176.600 0.000 0.000 1.034 128 K CA 0.355 56.640 56.287 -0.003 0.000 1.179 128 K CB 0.698 33.194 32.500 -0.006 0.000 0.884 128 K HN 0.306 nan 8.250 nan 0.000 0.493 129 G N 0.694 109.496 108.800 0.004 0.000 2.880 129 G HA2 0.064 4.020 3.960 -0.007 0.000 0.209 129 G HA3 0.064 4.020 3.960 -0.007 0.000 0.209 129 G C 1.066 175.964 174.900 -0.003 0.000 1.157 129 G CA 0.273 45.374 45.100 0.001 0.000 0.779 129 G HN 0.394 nan 8.290 nan 0.000 0.539 130 G N 0.384 109.181 108.800 -0.006 0.000 2.186 130 G HA2 -0.341 3.614 3.960 -0.007 0.000 0.266 130 G HA3 -0.341 3.614 3.960 -0.007 0.000 0.266 130 G C 0.410 175.305 174.900 -0.008 0.000 0.982 130 G CA 0.628 45.723 45.100 -0.008 0.000 0.670 130 G HN 0.951 nan 8.290 nan 0.000 0.533 131 N N -0.229 118.465 118.700 -0.010 0.000 2.483 131 N HA 0.457 5.192 4.740 -0.007 0.000 0.285 131 N C 1.016 176.516 175.510 -0.016 0.000 1.210 131 N CA 0.054 53.097 53.050 -0.011 0.000 0.931 131 N CB 1.330 39.812 38.487 -0.009 0.000 1.220 131 N HN 0.190 nan 8.380 nan 0.000 0.542 132 E N 0.646 120.836 120.200 -0.016 0.000 2.049 132 E HA -0.302 4.043 4.350 -0.007 0.000 0.198 132 E C 1.288 177.870 176.600 -0.031 0.000 1.007 132 E CA 1.892 58.281 56.400 -0.019 0.000 0.809 132 E CB -0.234 29.457 29.700 -0.014 0.000 0.749 132 E HN 0.724 nan 8.360 nan 0.000 0.450 133 E N 0.110 120.290 120.200 -0.033 0.000 2.209 133 E HA -0.161 4.184 4.350 -0.007 0.000 0.196 133 E C 1.955 178.505 176.600 -0.083 0.000 0.993 133 E CA 1.297 57.666 56.400 -0.052 0.000 0.819 133 E CB -0.624 29.055 29.700 -0.034 0.000 0.745 133 E HN 0.259 nan 8.360 nan 0.000 0.477 134 S N -1.078 114.588 115.700 -0.057 0.000 2.423 134 S HA -0.107 4.359 4.470 -0.007 0.000 0.231 134 S C 1.594 176.168 174.600 -0.043 0.000 1.014 134 S CA 1.586 59.755 58.200 -0.051 0.000 0.965 134 S CB -0.497 62.695 63.200 -0.013 0.000 0.785 134 S HN 0.518 nan 8.310 nan 0.000 0.495 135 T N -1.252 113.274 114.554 -0.046 0.000 3.219 135 T HA 0.330 4.676 4.350 -0.007 0.000 0.249 135 T C 0.976 175.639 174.700 -0.060 0.000 1.099 135 T CA -0.079 62.001 62.100 -0.033 0.000 0.988 135 T CB 0.063 68.914 68.868 -0.028 0.000 0.999 135 T HN 0.431 nan 8.240 nan 0.000 0.550 136 K N 1.009 121.309 120.400 -0.166 0.000 2.524 136 K HA 0.126 4.442 4.320 -0.007 0.000 0.210 136 K C 2.053 178.253 176.600 -0.666 0.000 1.340 136 K CA 0.725 56.874 56.287 -0.231 0.000 0.880 136 K CB 0.157 32.569 32.500 -0.147 0.000 1.616 136 K HN 0.303 nan 8.250 nan 0.000 0.457 137 T N -1.919 112.264 114.554 -0.619 0.000 3.054 137 T HA 0.223 4.568 4.350 -0.007 0.000 0.255 137 T C 1.287 175.515 174.700 -0.786 0.000 1.035 137 T CA 0.383 62.043 62.100 -0.733 0.000 0.941 137 T CB 0.708 69.454 68.868 -0.204 0.000 1.026 137 T HN 0.393 nan 8.240 nan 0.000 0.533 138 G N 2.567 110.932 108.800 -0.725 0.000 2.203 138 G HA2 -0.351 3.604 3.960 -0.007 0.000 0.263 138 G HA3 -0.351 3.604 3.960 -0.007 0.000 0.263 138 G C 0.433 175.281 174.900 -0.087 0.000 1.012 138 G CA 0.200 45.161 45.100 -0.233 0.000 0.749 138 G HN 0.617 nan 8.290 nan 0.000 0.512 139 N N -2.532 116.107 118.700 -0.101 0.000 2.714 139 N HA -0.269 4.466 4.740 -0.007 0.000 0.250 139 N C 1.570 177.085 175.510 0.008 0.000 1.117 139 N CA 1.853 54.886 53.050 -0.029 0.000 0.719 139 N CB -1.352 37.129 38.487 -0.010 0.000 1.081 139 N HN 1.517 nan 8.380 nan 0.000 0.557 140 A N -0.421 122.395 122.820 -0.005 0.000 2.066 140 A HA 0.420 4.735 4.320 -0.007 0.000 0.218 140 A C 1.541 179.217 177.584 0.153 0.000 1.157 140 A CA 2.006 54.060 52.037 0.027 0.000 0.670 140 A CB -0.240 18.665 19.000 -0.158 0.000 0.804 140 A HN 1.371 nan 8.150 nan 0.000 0.453 141 G N -1.131 107.779 108.800 0.184 0.000 2.582 141 G HA2 0.070 4.025 3.960 -0.007 0.000 0.222 141 G HA3 0.070 4.025 3.960 -0.007 0.000 0.222 141 G C 0.232 175.323 174.900 0.318 0.000 1.311 141 G CA 0.101 45.324 45.100 0.206 0.000 0.915 141 G HN 1.580 nan 8.290 nan 0.000 0.528 142 S N -0.621 115.195 115.700 0.193 0.000 2.606 142 S HA 0.543 5.009 4.470 -0.007 0.000 0.257 142 S C 0.489 175.117 174.600 0.047 0.000 1.327 142 S CA 0.342 58.615 58.200 0.121 0.000 0.984 142 S CB 0.786 64.027 63.200 0.068 0.000 0.941 142 S HN 0.834 nan 8.310 nan 0.000 0.576 143 R N 0.901 121.357 120.500 -0.073 0.000 2.346 143 R HA 0.343 4.679 4.340 -0.007 0.000 0.309 143 R C 0.567 176.779 176.300 -0.146 0.000 1.119 143 R CA -0.260 55.691 56.100 -0.248 0.000 1.112 143 R CB 0.121 30.265 30.300 -0.260 0.000 1.132 143 R HN 0.592 nan 8.270 nan 0.000 0.538 144 L N 1.091 122.250 121.223 -0.107 0.000 2.046 144 L HA -0.042 4.294 4.340 -0.007 0.000 0.208 144 L C 0.921 177.751 176.870 -0.067 0.000 1.077 144 L CA 1.205 56.013 54.840 -0.054 0.000 0.747 144 L CB -0.024 42.021 42.059 -0.024 0.000 0.896 144 L HN 0.574 nan 8.230 nan 0.000 0.432 145 A N -1.802 120.966 122.820 -0.086 0.000 2.606 145 A HA 0.603 4.918 4.320 -0.007 0.000 0.293 145 A C -1.216 176.315 177.584 -0.088 0.000 1.082 145 A CA -0.364 51.630 52.037 -0.072 0.000 0.685 145 A CB 1.414 20.385 19.000 -0.049 0.000 1.284 145 A HN 0.279 nan 8.150 nan 0.000 0.408 146 c N -1.028 117.526 118.600 -0.076 0.000 3.275 146 c HA 1.027 5.593 4.570 -0.007 0.000 0.340 146 c C -0.048 174.007 174.090 -0.058 0.000 1.366 146 c CA 0.054 56.332 56.329 -0.085 0.000 1.227 146 c CB 1.169 43.595 42.510 -0.139 0.000 1.512 146 c HN 2.582 nan 8.230 nan 0.000 0.461 147 G N 0.201 108.969 108.800 -0.053 0.000 2.632 147 G HA2 0.615 4.570 3.960 -0.007 0.000 0.292 147 G HA3 0.615 4.570 3.960 -0.007 0.000 0.292 147 G C -1.480 173.392 174.900 -0.047 0.000 1.465 147 G CA -0.416 44.659 45.100 -0.042 0.000 0.824 147 G HN 1.375 nan 8.290 nan 0.000 0.509 148 V N 1.017 120.903 119.914 -0.048 0.000 2.811 148 V HA 0.257 4.372 4.120 -0.007 0.000 0.302 148 V C 0.591 176.638 176.094 -0.078 0.000 1.063 148 V CA -0.047 62.216 62.300 -0.062 0.000 1.088 148 V CB 1.273 33.064 31.823 -0.055 0.000 0.982 148 V HN 0.535 nan 8.190 nan 0.000 0.485 149 I N 3.433 123.929 120.570 -0.124 0.000 2.342 149 I HA 0.561 4.727 4.170 -0.007 0.000 0.291 149 I C 0.776 176.789 176.117 -0.173 0.000 1.010 149 I CA 0.553 61.739 61.300 -0.191 0.000 1.308 149 I CB 1.139 38.935 38.000 -0.341 0.000 1.400 149 I HN 0.763 nan 8.210 nan 0.000 0.488 150 G N 6.306 115.021 108.800 -0.142 0.000 2.658 150 G HA2 0.662 4.617 3.960 -0.007 0.000 0.292 150 G HA3 0.662 4.617 3.960 -0.007 0.000 0.292 150 G C -0.738 174.109 174.900 -0.088 0.000 1.320 150 G CA -0.794 44.246 45.100 -0.101 0.000 0.933 150 G HN 0.439 nan 8.290 nan 0.000 0.476 151 I N 1.315 121.849 120.570 -0.061 0.000 2.471 151 I HA 0.388 4.553 4.170 -0.007 0.000 0.286 151 I C 0.890 176.997 176.117 -0.017 0.000 1.079 151 I CA -0.143 61.134 61.300 -0.039 0.000 1.398 151 I CB 1.159 39.142 38.000 -0.028 0.000 1.403 151 I HN 0.498 nan 8.210 nan 0.000 0.530 152 A N 6.126 128.946 122.820 0.001 0.000 2.299 152 A HA 0.461 4.776 4.320 -0.007 0.000 0.332 152 A C -0.175 177.425 177.584 0.025 0.000 1.131 152 A CA -0.532 51.514 52.037 0.016 0.000 0.844 152 A CB 1.185 20.205 19.000 0.032 0.000 1.251 152 A HN 0.742 nan 8.150 nan 0.000 0.486 153 Q N 0.000 119.816 119.800 0.027 0.000 2.315 153 Q HA 0.000 4.336 4.340 -0.007 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