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 2zky_1_F DATA FIRST_RESID 1 DATA SEQUENCE ATKAVCVLKG DGPVQGIINF EQKESNGPVK VWGSIKGLTE GLHGFHVHEF DATA SEQUENCE GDNTAGcTSA GPHFNPLSRK HGGPKDEERH VGDLGNVTAD KDAVADVSIE 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 52.068 52.037 0.052 0.000 0.836 1 A CB 0.000 19.030 19.000 0.051 0.000 0.831 2 T N -0.360 114.229 114.554 0.059 0.000 2.908 2 T HA 0.431 4.781 4.350 -0.000 0.000 0.325 2 T C -0.004 174.751 174.700 0.091 0.000 1.092 2 T CA 0.320 62.456 62.100 0.060 0.000 1.125 2 T CB 0.844 69.739 68.868 0.044 0.000 1.016 2 T HN 0.544 nan 8.240 nan 0.000 0.550 3 K N 0.263 120.716 120.400 0.088 0.000 2.482 3 K HA 0.762 5.082 4.320 -0.000 0.000 0.257 3 K C -0.905 175.751 176.600 0.093 0.000 0.969 3 K CA -1.131 55.229 56.287 0.122 0.000 0.842 3 K CB 2.634 35.205 32.500 0.119 0.000 1.359 3 K HN 0.866 nan 8.250 nan 0.000 0.441 4 A N 0.596 123.496 122.820 0.133 0.000 2.593 4 A HA 0.849 5.169 4.320 -0.000 0.000 0.290 4 A C -1.768 175.926 177.584 0.184 0.000 1.126 4 A CA -0.680 51.416 52.037 0.098 0.000 0.695 4 A CB 1.969 20.957 19.000 -0.019 0.000 1.290 4 A HN 0.382 nan 8.150 nan 0.000 0.414 5 V N -1.210 118.790 119.914 0.143 0.000 3.216 5 V HA 0.717 4.837 4.120 -0.000 0.000 0.302 5 V C -1.581 174.591 176.094 0.129 0.000 1.286 5 V CA -0.103 62.276 62.300 0.131 0.000 1.048 5 V CB 1.945 33.772 31.823 0.006 0.000 1.081 5 V HN 1.914 nan 8.190 nan 0.000 0.442 6 C N 3.778 123.145 119.300 0.113 0.000 2.701 6 C HA 0.763 5.223 4.460 -0.000 0.000 0.336 6 C C -1.127 173.883 174.990 0.034 0.000 1.123 6 C CA -0.307 58.765 59.018 0.089 0.000 1.326 6 C CB 0.904 28.755 27.740 0.185 0.000 1.833 6 C HN 0.828 nan 8.230 nan 0.000 0.473 7 V N 7.296 127.218 119.914 0.013 0.000 2.328 7 V HA 0.377 4.497 4.120 -0.000 0.000 0.278 7 V C 0.056 176.151 176.094 0.001 0.000 1.021 7 V CA -0.223 62.076 62.300 -0.001 0.000 0.838 7 V CB 1.135 32.952 31.823 -0.010 0.000 0.999 7 V HN 0.738 nan 8.190 nan 0.000 0.447 8 L N 6.251 127.476 121.223 0.005 0.000 2.305 8 L HA 0.585 4.925 4.340 -0.000 0.000 0.281 8 L C 0.223 177.085 176.870 -0.014 0.000 1.085 8 L CA -0.117 54.724 54.840 0.001 0.000 0.813 8 L CB 0.699 42.770 42.059 0.020 0.000 1.157 8 L HN 0.493 nan 8.230 nan 0.000 0.436 9 K N 1.956 122.343 120.400 -0.021 0.000 2.512 9 K HA 0.797 5.116 4.320 -0.000 0.000 0.263 9 K C -0.367 176.215 176.600 -0.031 0.000 0.966 9 K CA -0.646 55.626 56.287 -0.024 0.000 0.851 9 K CB 2.653 35.140 32.500 -0.021 0.000 1.395 9 K HN 0.730 nan 8.250 nan 0.000 0.440 10 G N -0.070 108.712 108.800 -0.030 0.000 2.815 10 G HA2 0.205 4.165 3.960 -0.000 0.000 0.305 10 G HA3 0.205 4.165 3.960 -0.000 0.000 0.305 10 G C -0.473 174.412 174.900 -0.025 0.000 1.277 10 G CA -0.336 44.744 45.100 -0.033 0.000 0.795 10 G HN 0.380 nan 8.290 nan 0.000 0.528 11 D N -0.349 120.037 120.400 -0.023 0.000 2.234 11 D HA 0.123 4.763 4.640 -0.000 0.000 0.205 11 D C 1.658 177.950 176.300 -0.013 0.000 0.962 11 D CA 1.216 55.206 54.000 -0.016 0.000 0.855 11 D CB 0.141 40.934 40.800 -0.012 0.000 0.951 11 D HN 0.426 nan 8.370 nan 0.000 0.500 12 G N 0.661 109.452 108.800 -0.015 0.000 2.695 12 G HA2 0.267 4.227 3.960 -0.000 0.000 0.213 12 G HA3 0.267 4.227 3.960 -0.000 0.000 0.213 12 G C -1.655 173.235 174.900 -0.017 0.000 1.406 12 G CA -0.420 44.673 45.100 -0.013 0.000 1.049 12 G HN -0.042 nan 8.290 nan 0.000 0.573 13 P HA 0.148 nan 4.420 nan 0.000 0.255 13 P C 0.075 177.358 177.300 -0.028 0.000 1.248 13 P CA -0.075 63.014 63.100 -0.019 0.000 0.807 13 P CB 0.255 31.946 31.700 -0.015 0.000 1.150 14 V N 1.804 121.697 119.914 -0.036 0.000 2.521 14 V HA 0.069 4.189 4.120 -0.000 0.000 0.286 14 V C 0.450 176.521 176.094 -0.039 0.000 1.034 14 V CA 0.551 62.822 62.300 -0.048 0.000 1.045 14 V CB -0.026 31.758 31.823 -0.065 0.000 0.974 14 V HN 0.221 nan 8.190 nan 0.000 0.480 15 Q N 2.984 122.761 119.800 -0.038 0.000 2.435 15 Q HA 0.798 5.138 4.340 -0.000 0.000 0.282 15 Q C -0.263 175.719 176.000 -0.031 0.000 1.020 15 Q CA -0.755 55.031 55.803 -0.029 0.000 0.820 15 Q CB 2.893 31.616 28.738 -0.025 0.000 1.436 15 Q HN 0.917 nan 8.270 nan 0.000 0.395 16 G N 0.461 109.246 108.800 -0.025 0.000 2.356 16 G HA2 0.548 4.508 3.960 -0.000 0.000 0.294 16 G HA3 0.548 4.508 3.960 -0.000 0.000 0.294 16 G C -1.911 172.972 174.900 -0.029 0.000 1.423 16 G CA -0.693 44.389 45.100 -0.030 0.000 0.806 16 G HN 0.423 nan 8.290 nan 0.000 0.527 17 I N 1.025 121.565 120.570 -0.051 0.000 2.478 17 I HA 0.392 4.562 4.170 -0.000 0.000 0.287 17 I C -0.824 175.213 176.117 -0.134 0.000 1.042 17 I CA -0.788 60.468 61.300 -0.073 0.000 1.067 17 I CB 1.872 39.823 38.000 -0.082 0.000 1.233 17 I HN 0.178 nan 8.210 nan 0.000 0.431 18 I N 5.832 126.324 120.570 -0.130 0.000 2.378 18 I HA 0.374 4.544 4.170 -0.000 0.000 0.291 18 I C -0.194 175.660 176.117 -0.439 0.000 0.992 18 I CA -0.563 60.573 61.300 -0.274 0.000 1.154 18 I CB 1.562 39.482 38.000 -0.134 0.000 1.315 18 I HN 0.533 nan 8.210 nan 0.000 0.448 19 N N 5.819 124.027 118.700 -0.820 0.000 2.466 19 N HA 0.594 5.334 4.740 -0.000 0.000 0.294 19 N C -1.218 173.714 175.510 -0.964 0.000 1.129 19 N CA -0.227 52.262 53.050 -0.935 0.000 0.931 19 N CB 2.127 39.591 38.487 -1.706 0.000 1.193 19 N HN 0.250 nan 8.380 nan 0.000 0.500 20 F N 0.000 119.780 119.950 -0.283 0.000 2.569 20 F HA 0.339 4.866 4.527 -0.000 0.000 0.312 20 F C 0.246 176.125 175.800 0.133 0.000 1.109 20 F CA -0.722 57.282 58.000 0.006 0.000 0.919 20 F CB 2.272 41.278 39.000 0.009 0.000 1.211 20 F HN 0.319 nan 8.300 nan 0.000 0.446 21 E N 2.671 123.139 120.200 0.446 0.000 2.290 21 E HA 0.311 4.661 4.350 -0.000 0.000 0.274 21 E C -1.833 174.918 176.600 0.252 0.000 0.889 21 E CA -0.676 55.937 56.400 0.355 0.000 0.760 21 E CB 2.171 32.137 29.700 0.442 0.000 1.206 21 E HN 0.732 nan 8.360 nan 0.000 0.419 22 Q N 4.796 124.703 119.800 0.177 0.000 2.414 22 Q HA 0.250 4.590 4.340 -0.000 0.000 0.256 22 Q C -0.241 175.814 176.000 0.092 0.000 0.974 22 Q CA -0.355 55.526 55.803 0.130 0.000 0.723 22 Q CB 1.045 29.856 28.738 0.122 0.000 1.281 22 Q HN 0.579 nan 8.270 nan 0.000 0.470 23 K N 1.167 121.612 120.400 0.075 0.000 2.097 23 K HA -0.055 4.265 4.320 -0.000 0.000 0.206 23 K C 0.032 176.657 176.600 0.043 0.000 1.049 23 K CA 1.035 57.353 56.287 0.053 0.000 0.933 23 K CB 0.295 32.818 32.500 0.039 0.000 0.717 23 K HN 0.476 nan 8.250 nan 0.000 0.442 24 E N -0.330 119.895 120.200 0.042 0.000 2.238 24 E HA 0.078 4.428 4.350 -0.000 0.000 0.267 24 E C 0.427 177.047 176.600 0.034 0.000 0.887 24 E CA -0.166 56.253 56.400 0.032 0.000 0.769 24 E CB 1.955 31.671 29.700 0.026 0.000 1.187 24 E HN 0.030 nan 8.360 nan 0.000 0.416 25 S N 1.899 117.614 115.700 0.025 0.000 2.400 25 S HA -0.223 4.247 4.470 -0.000 0.000 0.232 25 S C 0.808 175.417 174.600 0.015 0.000 1.025 25 S CA 1.546 59.759 58.200 0.020 0.000 0.993 25 S CB -0.368 62.839 63.200 0.011 0.000 0.808 25 S HN 0.542 nan 8.310 nan 0.000 0.478 26 N N 0.966 119.674 118.700 0.013 0.000 2.467 26 N HA 0.506 5.246 4.740 -0.000 0.000 0.278 26 N C 0.042 175.563 175.510 0.019 0.000 1.306 26 N CA -0.085 52.968 53.050 0.007 0.000 0.905 26 N CB 0.657 39.142 38.487 -0.003 0.000 1.236 26 N HN 0.403 nan 8.380 nan 0.000 0.509 27 G N 0.089 108.908 108.800 0.032 0.000 2.788 27 G HA2 0.640 4.600 3.960 -0.000 0.000 0.293 27 G HA3 0.640 4.600 3.960 -0.000 0.000 0.293 27 G C -2.886 172.049 174.900 0.058 0.000 1.305 27 G CA -1.814 43.310 45.100 0.040 0.000 1.005 27 G HN 0.047 nan 8.290 nan 0.000 0.496 28 P HA 0.331 nan 4.420 nan 0.000 0.274 28 P C -0.677 176.687 177.300 0.107 0.000 1.246 28 P CA -0.277 62.872 63.100 0.082 0.000 0.795 28 P CB 1.596 33.337 31.700 0.069 0.000 1.006 29 V N 2.256 122.256 119.914 0.142 0.000 2.398 29 V HA 0.259 4.379 4.120 -0.000 0.000 0.286 29 V C 0.668 176.889 176.094 0.212 0.000 1.026 29 V CA -0.613 61.805 62.300 0.196 0.000 0.868 29 V CB 1.119 33.091 31.823 0.248 0.000 0.982 29 V HN 0.434 nan 8.190 nan 0.000 0.443 30 K N 3.320 123.859 120.400 0.231 0.000 2.234 30 K HA 0.580 4.900 4.320 -0.000 0.000 0.282 30 K C -0.996 175.810 176.600 0.344 0.000 1.039 30 K CA -0.360 56.070 56.287 0.240 0.000 0.928 30 K CB 1.666 34.264 32.500 0.163 0.000 1.039 30 K HN 0.476 nan 8.250 nan 0.000 0.470 31 V N 4.546 124.608 119.914 0.247 0.000 2.378 31 V HA 0.482 4.602 4.120 -0.000 0.000 0.288 31 V C -0.867 175.328 176.094 0.168 0.000 1.016 31 V CA -0.815 61.504 62.300 0.033 0.000 0.840 31 V CB 0.229 32.063 31.823 0.019 0.000 0.994 31 V HN 0.916 nan 8.190 nan 0.000 0.431 32 W N 3.784 124.955 121.300 -0.215 0.000 3.137 32 W HA 0.933 5.593 4.660 0.000 0.000 0.324 32 W C -0.083 176.355 176.519 -0.135 0.000 1.253 32 W CA -0.014 57.247 57.345 -0.141 0.000 1.183 32 W CB 1.271 30.677 29.460 -0.090 0.000 1.424 32 W HN 0.995 nan 8.180 nan 0.000 0.566 33 G N 0.850 109.632 108.800 -0.031 0.000 2.403 33 G HA2 0.525 4.485 3.960 -0.000 0.000 0.223 33 G HA3 0.525 4.485 3.960 -0.000 0.000 0.223 33 G C -0.916 173.952 174.900 -0.054 0.000 1.287 33 G CA -0.036 44.984 45.100 -0.134 0.000 0.982 33 G HN 1.913 nan 8.290 nan 0.000 0.471 34 S N -1.242 114.411 115.700 -0.078 0.000 2.565 34 S HA 0.783 5.252 4.470 -0.000 0.000 0.269 34 S C -1.383 173.174 174.600 -0.073 0.000 1.153 34 S CA -0.713 57.446 58.200 -0.068 0.000 0.835 34 S CB 1.759 64.938 63.200 -0.035 0.000 1.122 34 S HN 1.204 nan 8.310 nan 0.000 0.462 35 I N 2.035 122.557 120.570 -0.080 0.000 2.478 35 I HA 0.460 4.630 4.170 -0.000 0.000 0.287 35 I C -0.322 175.753 176.117 -0.069 0.000 1.042 35 I CA -0.731 60.525 61.300 -0.073 0.000 1.067 35 I CB 2.215 40.159 38.000 -0.093 0.000 1.233 35 I HN 0.889 nan 8.210 nan 0.000 0.431 36 K N 3.469 123.836 120.400 -0.055 0.000 2.211 36 K HA 0.827 5.147 4.320 -0.000 0.000 0.237 36 K C 0.675 177.243 176.600 -0.053 0.000 1.002 36 K CA -0.262 55.997 56.287 -0.048 0.000 0.885 36 K CB 1.730 34.210 32.500 -0.033 0.000 1.136 36 K HN 0.730 nan 8.250 nan 0.000 0.448 37 G N 0.290 109.064 108.800 -0.043 0.000 2.136 37 G HA2 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G HA3 -0.213 3.747 3.960 -0.000 0.000 0.242 37 G C -0.403 174.461 174.900 -0.060 0.000 0.989 37 G CA 0.160 45.236 45.100 -0.041 0.000 0.682 37 G HN 0.379 nan 8.290 nan 0.000 0.522 38 L N 1.768 122.944 121.223 -0.079 0.000 2.295 38 L HA 0.533 4.873 4.340 -0.000 0.000 0.285 38 L C 1.352 178.230 176.870 0.013 0.000 1.035 38 L CA -0.455 54.307 54.840 -0.130 0.000 0.806 38 L CB 1.583 43.472 42.059 -0.283 0.000 1.214 38 L HN 0.353 nan 8.230 nan 0.000 0.426 39 T N -0.781 113.839 114.554 0.111 0.000 2.932 39 T HA 0.041 4.391 4.350 -0.000 0.000 0.312 39 T C 0.172 174.998 174.700 0.211 0.000 1.071 39 T CA -0.641 61.549 62.100 0.150 0.000 1.128 39 T CB 0.877 69.835 68.868 0.150 0.000 0.984 39 T HN 0.647 nan 8.240 nan 0.000 0.549 40 E N 1.181 121.445 120.200 0.107 0.000 2.502 40 E HA 0.375 4.725 4.350 -0.000 0.000 0.261 40 E C 0.693 177.328 176.600 0.058 0.000 0.974 40 E CA 0.786 57.233 56.400 0.078 0.000 0.936 40 E CB -0.517 29.206 29.700 0.039 0.000 0.926 40 E HN 1.149 nan 8.360 nan 0.000 0.459 41 G N 2.436 111.261 108.800 0.042 0.000 2.343 41 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.465 41 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.465 41 G C -1.016 173.843 174.900 -0.069 0.000 1.282 41 G CA -0.689 44.389 45.100 -0.037 0.000 0.996 41 G HN 0.535 nan 8.290 nan 0.000 0.521 42 L N 1.113 122.250 121.223 -0.142 0.000 2.397 42 L HA 0.531 4.870 4.340 -0.000 0.000 0.271 42 L C 0.144 176.838 176.870 -0.294 0.000 1.148 42 L CA -0.540 54.232 54.840 -0.113 0.000 0.825 42 L CB 0.901 42.926 42.059 -0.057 0.000 1.117 42 L HN 0.553 nan 8.230 nan 0.000 0.456 43 H N 1.300 120.393 119.070 0.038 0.000 2.856 43 H HA 0.206 4.762 4.556 -0.000 0.000 0.355 43 H C -0.076 175.307 175.328 0.092 0.000 1.079 43 H CA -0.639 55.454 56.048 0.076 0.000 1.240 43 H CB 2.077 31.878 29.762 0.065 0.000 1.701 43 H HN 0.759 nan 8.280 nan 0.000 0.527 44 G N 1.715 110.655 108.800 0.234 0.000 2.380 44 G HA2 0.177 4.137 3.960 -0.000 0.000 0.242 44 G HA3 0.177 4.137 3.960 -0.000 0.000 0.242 44 G C -0.932 173.980 174.900 0.020 0.000 1.298 44 G CA 0.088 45.220 45.100 0.054 0.000 0.878 44 G HN 0.357 nan 8.290 nan 0.000 0.542 45 F N 2.860 122.522 119.950 -0.480 0.000 2.500 45 F HA 0.515 5.042 4.527 -0.000 0.000 0.349 45 F C -0.357 175.213 175.800 -0.383 0.000 1.127 45 F CA -1.049 56.794 58.000 -0.262 0.000 0.998 45 F CB 1.120 40.072 39.000 -0.080 0.000 1.237 45 F HN 0.616 nan 8.300 nan 0.000 0.439 46 H N 2.560 121.608 119.070 -0.037 0.000 2.928 46 H HA 0.653 5.209 4.556 -0.000 0.000 0.371 46 H C -1.268 173.989 175.328 -0.117 0.000 1.186 46 H CA -1.333 54.610 56.048 -0.174 0.000 1.134 46 H CB 1.917 31.398 29.762 -0.469 0.000 1.824 46 H HN 0.200 nan 8.280 nan 0.000 0.554 47 V N 2.819 122.734 119.914 0.003 0.000 2.383 47 V HA 0.128 4.248 4.120 -0.000 0.000 0.275 47 V C 0.132 176.266 176.094 0.068 0.000 1.036 47 V CA -0.420 61.896 62.300 0.028 0.000 0.889 47 V CB 0.206 32.035 31.823 0.010 0.000 0.985 47 V HN 0.729 nan 8.190 nan 0.000 0.459 48 H N 2.687 121.747 119.070 -0.018 0.000 2.488 48 H HA 0.220 4.776 4.556 -0.000 0.000 0.347 48 H C 0.897 176.157 175.328 -0.114 0.000 1.174 48 H CA -0.405 55.645 56.048 0.004 0.000 1.307 48 H CB 2.107 31.900 29.762 0.052 0.000 1.517 48 H HN 0.736 nan 8.280 nan 0.000 0.554 49 E N 1.661 121.792 120.200 -0.115 0.000 2.070 49 E HA -0.147 4.203 4.350 -0.000 0.000 0.197 49 E C -0.428 175.792 176.600 -0.634 0.000 1.004 49 E CA 1.248 57.375 56.400 -0.454 0.000 0.805 49 E CB 0.221 29.441 29.700 -0.800 0.000 0.744 49 E HN 0.238 nan 8.360 nan 0.000 0.451 50 F N -0.933 119.026 119.950 0.014 0.000 2.450 50 F HA 0.429 4.956 4.527 -0.000 0.000 0.332 50 F C 0.957 176.733 175.800 -0.041 0.000 1.093 50 F CA -0.766 57.219 58.000 -0.025 0.000 1.003 50 F CB 1.770 40.768 39.000 -0.003 0.000 1.151 50 F HN -0.145 nan 8.300 nan 0.000 0.474 51 G N 1.099 109.978 108.800 0.132 0.000 3.943 51 G HA2 0.142 4.102 3.960 -0.000 0.000 0.275 51 G HA3 0.142 4.102 3.960 -0.000 0.000 0.275 51 G C -0.909 174.022 174.900 0.052 0.000 1.234 51 G CA -0.139 44.985 45.100 0.040 0.000 1.522 51 G HN 0.485 nan 8.290 nan 0.000 0.636 52 D N 0.292 120.745 120.400 0.087 0.000 2.440 52 D HA 0.118 4.758 4.640 -0.000 0.000 0.239 52 D C 0.100 176.415 176.300 0.025 0.000 1.084 52 D CA -0.587 53.439 54.000 0.043 0.000 0.843 52 D CB 0.746 41.565 40.800 0.032 0.000 1.097 52 D HN 0.187 nan 8.370 nan 0.000 0.531 53 N N 2.572 121.273 118.700 0.002 0.000 2.275 53 N HA -0.053 4.687 4.740 -0.000 0.000 0.236 53 N C 0.969 176.473 175.510 -0.012 0.000 1.154 53 N CA 0.092 53.138 53.050 -0.007 0.000 0.866 53 N CB 0.546 39.025 38.487 -0.014 0.000 1.093 53 N HN 0.437 nan 8.380 nan 0.000 0.515 54 T N -2.563 111.983 114.554 -0.013 0.000 2.897 54 T HA -0.036 4.314 4.350 -0.000 0.000 0.271 54 T C 1.210 175.902 174.700 -0.015 0.000 1.084 54 T CA 1.086 63.175 62.100 -0.017 0.000 1.123 54 T CB -0.026 68.827 68.868 -0.024 0.000 0.865 54 T HN 0.181 nan 8.240 nan 0.000 0.496 55 A N 0.207 123.020 122.820 -0.012 0.000 2.643 55 A HA 0.741 5.061 4.320 -0.000 0.000 0.295 55 A C 1.129 178.707 177.584 -0.010 0.000 1.065 55 A CA 0.077 52.108 52.037 -0.010 0.000 0.986 55 A CB -0.498 18.498 19.000 -0.007 0.000 1.212 55 A HN 1.222 nan 8.150 nan 0.000 0.516 56 G N -0.976 107.815 108.800 -0.014 0.000 2.553 56 G HA2 -0.279 3.681 3.960 -0.000 0.000 0.242 56 G HA3 -0.279 3.681 3.960 -0.000 0.000 0.242 56 G C 0.966 175.849 174.900 -0.028 0.000 1.277 56 G CA -0.164 44.923 45.100 -0.022 0.000 0.910 56 G HN 0.759 nan 8.290 nan 0.000 0.576 57 c N 0.254 118.826 118.600 -0.047 0.000 2.419 57 c HA 0.062 4.632 4.570 -0.000 0.000 0.281 57 c C 3.180 177.233 174.090 -0.062 0.000 1.336 57 c CA 1.996 58.277 56.329 -0.081 0.000 1.770 57 c CB -1.667 40.769 42.510 -0.124 0.000 1.929 57 c HN 0.874 nan 8.230 nan 0.000 0.509 58 T N 1.269 115.809 114.554 -0.025 0.000 2.699 58 T HA -0.168 4.182 4.350 -0.000 0.000 0.268 58 T C 1.822 176.546 174.700 0.041 0.000 1.036 58 T CA 2.053 64.159 62.100 0.010 0.000 1.147 58 T CB -0.340 68.536 68.868 0.014 0.000 0.862 58 T HN 0.623 nan 8.240 nan 0.000 0.446 59 S N 1.310 117.030 115.700 0.033 0.000 2.547 59 S HA 0.142 4.612 4.470 -0.000 0.000 0.235 59 S C 2.299 176.983 174.600 0.140 0.000 0.980 59 S CA 0.512 58.748 58.200 0.060 0.000 0.941 59 S CB -0.317 62.897 63.200 0.023 0.000 0.763 59 S HN 0.597 nan 8.310 nan 0.000 0.532 60 A N 1.192 124.082 122.820 0.118 0.000 2.168 60 A HA 0.465 4.784 4.320 -0.000 0.000 0.215 60 A C 1.445 179.197 177.584 0.280 0.000 1.152 60 A CA 0.775 52.913 52.037 0.168 0.000 0.716 60 A CB -0.981 18.030 19.000 0.018 0.000 0.794 60 A HN 0.800 nan 8.150 nan 0.000 0.465 61 G N -0.751 108.230 108.800 0.301 0.000 2.642 61 G HA2 -0.165 3.795 3.960 -0.000 0.000 0.231 61 G HA3 -0.165 3.795 3.960 -0.000 0.000 0.231 61 G C -2.459 172.611 174.900 0.282 0.000 1.338 61 G CA -0.230 45.055 45.100 0.308 0.000 0.883 61 G HN 0.490 nan 8.290 nan 0.000 0.570 62 P HA 0.245 nan 4.420 nan 0.000 0.279 62 P C -0.024 177.206 177.300 -0.118 0.000 1.282 62 P CA -0.377 62.720 63.100 -0.006 0.000 0.788 62 P CB 0.306 31.943 31.700 -0.106 0.000 1.139 63 H N -0.920 117.854 119.070 -0.493 0.000 2.897 63 H HA 0.013 4.569 4.556 -0.000 0.000 0.347 63 H C 0.120 175.242 175.328 -0.343 0.000 1.068 63 H CA -0.455 55.259 56.048 -0.557 0.000 1.426 63 H CB 0.008 29.462 29.762 -0.512 0.000 1.410 63 H HN 0.363 nan 8.280 nan 0.000 0.597 64 F N 3.480 123.284 119.950 -0.244 0.000 2.557 64 F HA -0.063 4.463 4.527 -0.000 0.000 0.384 64 F C 0.345 176.017 175.800 -0.213 0.000 1.057 64 F CA -0.238 57.624 58.000 -0.230 0.000 1.169 64 F CB 0.172 39.066 39.000 -0.177 0.000 1.070 64 F HN 0.517 nan 8.300 nan 0.000 0.554 65 N N 8.455 126.875 118.700 -0.468 0.000 2.687 65 N HA 0.251 4.991 4.740 -0.000 0.000 0.275 65 N C -1.939 173.313 175.510 -0.431 0.000 1.789 65 N CA -1.794 50.976 53.050 -0.466 0.000 0.806 65 N CB 0.474 38.723 38.487 -0.397 0.000 1.256 65 N HN 0.268 nan 8.380 nan 0.000 0.500 66 P HA -0.124 nan 4.420 nan 0.000 0.218 66 P C 0.781 177.963 177.300 -0.196 0.000 1.148 66 P CA 0.979 63.861 63.100 -0.363 0.000 0.822 66 P CB 0.484 31.936 31.700 -0.414 0.000 0.784 67 L N -0.916 120.179 121.223 -0.214 0.000 2.611 67 L HA 0.154 4.494 4.340 -0.000 0.000 0.229 67 L C 0.454 177.285 176.870 -0.066 0.000 1.137 67 L CA -0.100 54.677 54.840 -0.106 0.000 0.901 67 L CB -0.703 41.297 42.059 -0.097 0.000 1.098 67 L HN -0.158 nan 8.230 nan 0.000 0.456 68 S N 0.658 116.317 115.700 -0.068 0.000 3.628 68 S HA -0.184 4.286 4.470 -0.000 0.000 0.373 68 S C 0.450 175.054 174.600 0.006 0.000 0.968 68 S CA 0.720 58.905 58.200 -0.025 0.000 1.215 68 S CB -1.083 62.105 63.200 -0.020 0.000 0.912 68 S HN 0.518 nan 8.310 nan 0.000 0.495 69 R N 0.221 120.745 120.500 0.040 0.000 2.893 69 R HA 0.556 4.896 4.340 -0.000 0.000 0.245 69 R C 0.197 176.507 176.300 0.016 0.000 1.192 69 R CA -1.033 55.073 56.100 0.011 0.000 1.077 69 R CB 0.907 31.183 30.300 -0.040 0.000 1.253 69 R HN 0.143 nan 8.270 nan 0.000 0.505 70 K N 0.457 120.797 120.400 -0.099 0.000 2.126 70 K HA 0.083 4.403 4.320 -0.000 0.000 0.257 70 K C -0.255 176.025 176.600 -0.534 0.000 1.007 70 K CA -0.364 55.818 56.287 -0.176 0.000 0.928 70 K CB 0.499 32.937 32.500 -0.104 0.000 1.013 70 K HN 0.432 nan 8.250 nan 0.000 0.473 71 H N -0.554 118.087 119.070 -0.715 0.000 2.871 71 H HA 0.294 4.850 4.556 -0.000 0.000 0.355 71 H C 0.050 175.178 175.328 -0.332 0.000 1.092 71 H CA 1.140 56.730 56.048 -0.764 0.000 1.420 71 H CB 0.601 30.166 29.762 -0.328 0.000 1.400 71 H HN 0.643 nan 8.280 nan 0.000 0.604 72 G N 1.427 109.676 108.800 -0.918 0.000 2.663 72 G HA2 0.484 4.444 3.960 -0.000 0.000 0.299 72 G HA3 0.484 4.444 3.960 -0.000 0.000 0.299 72 G C -0.529 174.082 174.900 -0.481 0.000 1.372 72 G CA -0.518 44.273 45.100 -0.516 0.000 0.781 72 G HN 0.893 nan 8.290 nan 0.000 0.491 73 G N -0.799 107.875 108.800 -0.211 0.000 2.528 73 G HA2 0.576 4.536 3.960 -0.000 0.000 0.289 73 G HA3 0.576 4.536 3.960 -0.000 0.000 0.289 73 G C -0.868 173.992 174.900 -0.067 0.000 1.192 73 G CA -0.934 44.108 45.100 -0.096 0.000 0.921 73 G HN 0.364 nan 8.290 nan 0.000 0.512 74 P HA -0.085 nan 4.420 nan 0.000 0.221 74 P C 1.014 178.316 177.300 0.002 0.000 1.145 74 P CA 1.163 64.270 63.100 0.012 0.000 0.795 74 P CB 0.309 32.043 31.700 0.055 0.000 0.775 75 K N -0.910 119.487 120.400 -0.004 0.000 2.361 75 K HA 0.044 4.364 4.320 -0.000 0.000 0.196 75 K C 0.596 177.186 176.600 -0.018 0.000 1.039 75 K CA 0.087 56.371 56.287 -0.004 0.000 1.001 75 K CB -0.111 32.390 32.500 0.001 0.000 0.795 75 K HN 0.176 nan 8.250 nan 0.000 0.495 76 D N 1.200 121.578 120.400 -0.038 0.000 2.382 76 D HA -0.059 4.581 4.640 -0.000 0.000 0.240 76 D C 1.028 177.300 176.300 -0.046 0.000 1.146 76 D CA 0.253 54.224 54.000 -0.048 0.000 0.897 76 D CB 1.269 42.023 40.800 -0.077 0.000 1.197 76 D HN 0.009 nan 8.370 nan 0.000 0.432 77 E N 0.731 120.907 120.200 -0.040 0.000 2.158 77 E HA -0.160 4.190 4.350 -0.000 0.000 0.191 77 E C 0.119 176.688 176.600 -0.052 0.000 0.982 77 E CA 0.804 57.184 56.400 -0.034 0.000 0.823 77 E CB 0.154 29.840 29.700 -0.024 0.000 0.766 77 E HN 0.305 nan 8.360 nan 0.000 0.468 78 E N 0.745 120.904 120.200 -0.069 0.000 2.001 78 E HA 0.259 4.609 4.350 -0.000 0.000 0.279 78 E C -1.020 175.491 176.600 -0.148 0.000 1.045 78 E CA -0.367 55.977 56.400 -0.094 0.000 0.833 78 E CB 0.072 29.721 29.700 -0.085 0.000 1.077 78 E HN 0.232 nan 8.360 nan 0.000 0.397 79 R N 1.547 121.951 120.500 -0.161 0.000 2.692 79 R HA 0.437 4.777 4.340 -0.000 0.000 0.269 79 R C -1.098 175.105 176.300 -0.161 0.000 1.030 79 R CA -0.796 55.168 56.100 -0.228 0.000 0.882 79 R CB 0.408 30.606 30.300 -0.171 0.000 1.250 79 R HN 0.358 nan 8.270 nan 0.000 0.465 80 H N 0.064 119.064 119.070 -0.117 0.000 2.615 80 H HA 0.124 4.680 4.556 -0.000 0.000 0.363 80 H C 0.851 176.073 175.328 -0.178 0.000 1.148 80 H CA -0.439 55.532 56.048 -0.129 0.000 1.401 80 H CB 1.533 31.285 29.762 -0.017 0.000 1.461 80 H HN 0.299 nan 8.280 nan 0.000 0.588 81 V N 2.480 122.282 119.914 -0.187 0.000 2.392 81 V HA -0.200 3.920 4.120 -0.000 0.000 0.249 81 V C 2.198 178.256 176.094 -0.059 0.000 1.059 81 V CA 2.349 64.489 62.300 -0.267 0.000 1.051 81 V CB -0.592 30.844 31.823 -0.646 0.000 0.658 81 V HN 1.054 nan 8.190 nan 0.000 0.455 82 G N -0.685 108.117 108.800 0.003 0.000 3.124 82 G HA2 -0.042 3.918 3.960 -0.000 0.000 0.212 82 G HA3 -0.042 3.918 3.960 -0.000 0.000 0.212 82 G C 0.082 175.009 174.900 0.044 0.000 1.181 82 G CA -0.158 44.987 45.100 0.074 0.000 0.803 82 G HN 0.442 nan 8.290 nan 0.000 0.529 83 D N 1.001 121.445 120.400 0.073 0.000 2.402 83 D HA 0.174 4.814 4.640 -0.000 0.000 0.235 83 D C 1.129 177.503 176.300 0.123 0.000 1.226 83 D CA -0.033 54.041 54.000 0.123 0.000 0.918 83 D CB 1.254 42.051 40.800 -0.004 0.000 1.043 83 D HN 0.140 nan 8.370 nan 0.000 0.506 84 L N 1.283 122.604 121.223 0.164 0.000 2.653 84 L HA 0.226 4.566 4.340 -0.000 0.000 0.231 84 L C 1.526 178.521 176.870 0.209 0.000 1.153 84 L CA -0.240 54.710 54.840 0.183 0.000 0.933 84 L CB -0.333 41.861 42.059 0.225 0.000 1.175 84 L HN 0.516 nan 8.230 nan 0.000 0.473 85 G N 0.954 109.869 108.800 0.191 0.000 2.512 85 G HA2 -0.251 3.708 3.960 -0.000 0.000 0.254 85 G HA3 -0.251 3.708 3.960 -0.000 0.000 0.254 85 G C -0.259 174.731 174.900 0.149 0.000 1.199 85 G CA -0.439 44.758 45.100 0.163 0.000 0.941 85 G HN 0.288 nan 8.290 nan 0.000 0.569 86 N N -0.115 118.652 118.700 0.112 0.000 2.404 86 N HA 0.661 5.400 4.740 -0.000 0.000 0.297 86 N C -0.014 175.509 175.510 0.021 0.000 1.163 86 N CA 0.275 53.374 53.050 0.083 0.000 0.864 86 N CB 2.136 40.661 38.487 0.063 0.000 1.247 86 N HN 1.246 nan 8.380 nan 0.000 0.510 87 V N -1.826 118.077 119.914 -0.018 0.000 2.864 87 V HA 0.690 4.810 4.120 -0.000 0.000 0.314 87 V C -0.065 176.018 176.094 -0.019 0.000 1.073 87 V CA -0.637 61.587 62.300 -0.127 0.000 0.956 87 V CB 1.637 33.236 31.823 -0.375 0.000 1.023 87 V HN 0.543 nan 8.190 nan 0.000 0.435 88 T N 2.877 117.411 114.554 -0.033 0.000 2.770 88 T HA 0.743 5.093 4.350 -0.000 0.000 0.283 88 T C 0.046 174.758 174.700 0.019 0.000 0.988 88 T CA 0.072 62.178 62.100 0.011 0.000 0.957 88 T CB 1.209 70.074 68.868 -0.005 0.000 0.930 88 T HN 1.301 nan 8.240 nan 0.000 0.443 89 A N 3.905 126.773 122.820 0.080 0.000 2.260 89 A HA 0.566 4.886 4.320 -0.000 0.000 0.308 89 A C 0.217 177.827 177.584 0.043 0.000 1.254 89 A CA -0.759 51.316 52.037 0.063 0.000 0.874 89 A CB 0.280 19.356 19.000 0.126 0.000 1.153 89 A HN 0.730 nan 8.150 nan 0.000 0.527 90 D N 1.415 121.825 120.400 0.018 0.000 2.414 90 D HA 0.080 4.720 4.640 -0.000 0.000 0.259 90 D C 1.320 177.630 176.300 0.016 0.000 1.269 90 D CA -0.070 53.938 54.000 0.013 0.000 1.028 90 D CB 0.560 41.362 40.800 0.003 0.000 1.093 90 D HN 0.670 nan 8.370 nan 0.000 0.545 91 K N -0.047 120.360 120.400 0.011 0.000 2.362 91 K HA -0.122 4.198 4.320 -0.000 0.000 0.200 91 K C 0.586 177.191 176.600 0.009 0.000 1.046 91 K CA 1.051 57.345 56.287 0.012 0.000 0.952 91 K CB -0.110 32.395 32.500 0.008 0.000 0.753 91 K HN 0.218 nan 8.250 nan 0.000 0.466 92 D N 0.759 121.162 120.400 0.006 0.000 2.336 92 D HA 0.091 4.731 4.640 -0.000 0.000 0.229 92 D C 0.689 176.990 176.300 0.001 0.000 1.061 92 D CA 0.499 54.500 54.000 0.002 0.000 0.875 92 D CB 0.252 41.052 40.800 -0.001 0.000 0.904 92 D HN 0.297 nan 8.370 nan 0.000 0.525 93 A N -1.378 121.446 122.820 0.006 0.000 2.899 93 A HA -0.136 4.184 4.320 -0.000 0.000 0.257 93 A C 0.133 177.710 177.584 -0.012 0.000 1.335 93 A CA 0.853 52.892 52.037 0.004 0.000 0.924 93 A CB -2.156 16.845 19.000 0.000 0.000 1.105 93 A HN 0.291 nan 8.150 nan 0.000 0.765 94 V N -0.610 119.297 119.914 -0.012 0.000 2.555 94 V HA 0.755 4.875 4.120 -0.000 0.000 0.302 94 V C 0.474 176.551 176.094 -0.029 0.000 1.038 94 V CA -0.202 62.082 62.300 -0.026 0.000 0.887 94 V CB 1.855 33.665 31.823 -0.021 0.000 0.991 94 V HN 1.436 nan 8.190 nan 0.000 0.434 95 A N 3.129 125.918 122.820 -0.052 0.000 2.256 95 A HA 0.593 4.913 4.320 -0.000 0.000 0.317 95 A C -0.394 177.142 177.584 -0.080 0.000 1.318 95 A CA -0.619 51.379 52.037 -0.065 0.000 0.894 95 A CB 0.113 19.055 19.000 -0.097 0.000 1.165 95 A HN 0.775 nan 8.150 nan 0.000 0.525 96 D N 1.792 122.157 120.400 -0.058 0.000 2.308 96 D HA 0.363 5.003 4.640 -0.000 0.000 0.251 96 D C -0.336 175.918 176.300 -0.076 0.000 1.127 96 D CA 0.371 54.343 54.000 -0.047 0.000 0.876 96 D CB 1.814 42.601 40.800 -0.021 0.000 1.176 96 D HN 0.185 nan 8.370 nan 0.000 0.446 97 V N 1.562 121.429 119.914 -0.079 0.000 2.495 97 V HA 0.465 4.585 4.120 -0.000 0.000 0.298 97 V C 0.062 176.156 176.094 0.000 0.000 1.031 97 V CA -0.503 61.725 62.300 -0.119 0.000 0.871 97 V CB 1.807 33.474 31.823 -0.259 0.000 0.988 97 V HN 0.528 nan 8.190 nan 0.000 0.432 98 S N 5.700 121.402 115.700 0.003 0.000 2.609 98 S HA 0.703 5.173 4.470 -0.000 0.000 0.250 98 S C -1.157 173.470 174.600 0.044 0.000 1.112 98 S CA -0.317 57.920 58.200 0.063 0.000 1.102 98 S CB 0.255 63.474 63.200 0.032 0.000 1.124 98 S HN 0.563 nan 8.310 nan 0.000 0.460 99 I N 2.710 123.330 120.570 0.083 0.000 2.934 99 I HA 0.573 4.743 4.170 -0.000 0.000 0.306 99 I C -0.440 175.743 176.117 0.110 0.000 1.110 99 I CA -0.692 60.663 61.300 0.091 0.000 1.019 99 I CB 2.413 40.492 38.000 0.132 0.000 1.227 99 I HN 0.529 nan 8.210 nan 0.000 0.434 100 E N 2.867 123.125 120.200 0.096 0.000 2.246 100 E HA 0.423 4.773 4.350 -0.000 0.000 0.266 100 E C -1.969 174.693 176.600 0.103 0.000 0.880 100 E CA -0.523 55.935 56.400 0.098 0.000 0.762 100 E CB 2.273 32.010 29.700 0.062 0.000 1.180 100 E HN 0.576 nan 8.360 nan 0.000 0.416 101 D N 1.301 121.776 120.400 0.125 0.000 2.819 101 D HA 0.324 4.964 4.640 -0.000 0.000 0.232 101 D C -0.605 175.764 176.300 0.115 0.000 1.160 101 D CA -0.422 53.649 54.000 0.118 0.000 0.858 101 D CB 2.005 42.891 40.800 0.143 0.000 1.610 101 D HN 0.200 nan 8.370 nan 0.000 0.481 102 S N 1.121 116.878 115.700 0.096 0.000 2.578 102 S HA 0.117 4.587 4.470 -0.000 0.000 0.231 102 S C 1.100 175.770 174.600 0.116 0.000 0.994 102 S CA -0.256 58.001 58.200 0.094 0.000 0.956 102 S CB 0.603 63.844 63.200 0.069 0.000 0.870 102 S HN 0.400 nan 8.310 nan 0.000 0.494 103 V N 1.869 121.859 119.914 0.126 0.000 2.949 103 V HA 0.263 4.383 4.120 -0.000 0.000 0.245 103 V C 0.922 177.148 176.094 0.220 0.000 1.086 103 V CA 0.323 62.721 62.300 0.164 0.000 1.097 103 V CB -0.230 31.633 31.823 0.066 0.000 0.762 103 V HN 0.529 nan 8.190 nan 0.000 0.470 104 I N -1.606 119.065 120.570 0.169 0.000 2.886 104 I HA 0.625 4.795 4.170 -0.000 0.000 0.299 104 I C 0.079 176.312 176.117 0.194 0.000 1.044 104 I CA 0.307 61.720 61.300 0.188 0.000 1.310 104 I CB 1.276 39.376 38.000 0.167 0.000 1.441 104 I HN 0.066 nan 8.210 nan 0.000 0.578 105 S N 2.375 118.181 115.700 0.176 0.000 2.625 105 S HA 0.553 5.023 4.470 -0.000 0.000 0.271 105 S C -0.275 174.365 174.600 0.067 0.000 1.161 105 S CA -0.851 57.424 58.200 0.125 0.000 0.820 105 S CB 1.594 64.864 63.200 0.117 0.000 1.137 105 S HN 0.701 nan 8.310 nan 0.000 0.470 106 L N 2.310 123.561 121.223 0.046 0.000 2.818 106 L HA 0.406 4.746 4.340 -0.000 0.000 0.243 106 L C -0.009 176.866 176.870 0.007 0.000 1.185 106 L CA -0.095 54.749 54.840 0.006 0.000 0.988 106 L CB -0.011 42.061 42.059 0.021 0.000 1.292 106 L HN 0.685 nan 8.230 nan 0.000 0.519 107 S N -1.995 113.719 115.700 0.023 0.000 2.595 107 S HA 0.774 5.244 4.470 -0.000 0.000 0.270 107 S C -0.164 174.452 174.600 0.028 0.000 1.145 107 S CA -0.209 58.002 58.200 0.018 0.000 0.825 107 S CB 1.928 65.135 63.200 0.013 0.000 1.107 107 S HN 0.363 nan 8.310 nan 0.000 0.461 108 G N 1.373 110.186 108.800 0.023 0.000 2.693 108 G HA2 -0.137 3.822 3.960 -0.000 0.000 0.226 108 G HA3 -0.137 3.822 3.960 -0.000 0.000 0.226 108 G C -0.042 174.901 174.900 0.073 0.000 1.354 108 G CA 0.448 45.560 45.100 0.020 0.000 0.873 108 G HN 0.817 nan 8.290 nan 0.000 0.562 109 D N -0.267 120.176 120.400 0.071 0.000 2.182 109 D HA -0.063 4.577 4.640 -0.000 0.000 0.201 109 D C 1.758 178.306 176.300 0.414 0.000 0.986 109 D CA 1.687 55.804 54.000 0.195 0.000 0.847 109 D CB -0.201 40.701 40.800 0.171 0.000 0.942 109 D HN 0.654 nan 8.370 nan 0.000 0.467 110 H N -1.214 117.939 119.070 0.138 0.000 2.517 110 H HA 0.172 4.728 4.556 -0.000 0.000 0.282 110 H C 0.552 176.033 175.328 0.254 0.000 1.023 110 H CA -0.875 55.306 56.048 0.220 0.000 1.169 110 H CB 0.313 30.140 29.762 0.108 0.000 1.454 110 H HN 0.028 nan 8.280 nan 0.000 0.556 111 C N 2.439 121.885 119.300 0.243 0.000 2.611 111 C HA -0.015 4.444 4.460 -0.000 0.000 0.416 111 C C 2.071 177.012 174.990 -0.081 0.000 1.366 111 C CA -0.063 58.993 59.018 0.063 0.000 1.761 111 C CB -1.083 26.660 27.740 0.005 0.000 2.619 111 C HN 0.678 nan 8.230 nan 0.000 0.606 112 I N 3.961 124.434 120.570 -0.161 0.000 4.018 112 I HA 0.363 4.533 4.170 -0.000 0.000 0.337 112 I C 0.445 176.351 176.117 -0.352 0.000 1.327 112 I CA -0.127 60.976 61.300 -0.328 0.000 1.100 112 I CB -0.313 37.522 38.000 -0.275 0.000 1.025 112 I HN 0.457 nan 8.210 nan 0.000 0.396 113 I N 3.674 124.082 120.570 -0.271 0.000 2.598 113 I HA 0.182 4.351 4.170 -0.000 0.000 0.284 113 I C 1.444 177.446 176.117 -0.191 0.000 1.140 113 I CA 1.381 62.547 61.300 -0.223 0.000 1.420 113 I CB 0.575 38.486 38.000 -0.149 0.000 1.387 113 I HN 0.557 nan 8.210 nan 0.000 0.553 114 G N 5.073 113.774 108.800 -0.165 0.000 2.175 114 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.244 114 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.244 114 G C 0.413 175.229 174.900 -0.140 0.000 0.982 114 G CA -0.475 44.551 45.100 -0.123 0.000 0.641 114 G HN 0.543 nan 8.290 nan 0.000 0.527 115 R N -0.203 120.172 120.500 -0.210 0.000 2.810 115 R HA 0.685 5.025 4.340 -0.000 0.000 0.245 115 R C -0.570 175.644 176.300 -0.144 0.000 1.168 115 R CA -0.300 55.668 56.100 -0.221 0.000 1.096 115 R CB 0.712 30.767 30.300 -0.408 0.000 1.259 115 R HN 0.133 nan 8.270 nan 0.000 0.518 116 T N 1.777 116.277 114.554 -0.090 0.000 2.794 116 T HA 0.309 4.659 4.350 -0.000 0.000 0.280 116 T C -0.550 174.132 174.700 -0.030 0.000 0.987 116 T CA -0.583 61.488 62.100 -0.049 0.000 0.993 116 T CB 1.046 69.901 68.868 -0.022 0.000 0.939 116 T HN 0.196 nan 8.240 nan 0.000 0.449 117 L N 5.156 126.352 121.223 -0.044 0.000 2.292 117 L HA 0.690 5.030 4.340 -0.000 0.000 0.284 117 L C -1.014 175.820 176.870 -0.061 0.000 1.065 117 L CA -0.165 54.638 54.840 -0.062 0.000 0.806 117 L CB 0.774 42.822 42.059 -0.019 0.000 1.175 117 L HN 0.431 nan 8.230 nan 0.000 0.431 118 V N 5.588 125.471 119.914 -0.052 0.000 2.638 118 V HA 0.487 4.607 4.120 -0.000 0.000 0.306 118 V C -0.679 175.427 176.094 0.019 0.000 1.052 118 V CA -0.802 61.449 62.300 -0.081 0.000 0.885 118 V CB 1.909 33.574 31.823 -0.263 0.000 0.999 118 V HN 0.559 nan 8.190 nan 0.000 0.424 119 V N 4.789 124.710 119.914 0.012 0.000 2.398 119 V HA 0.549 4.669 4.120 -0.000 0.000 0.286 119 V C -0.242 175.850 176.094 -0.003 0.000 1.026 119 V CA -0.197 62.190 62.300 0.144 0.000 0.868 119 V CB 1.168 33.081 31.823 0.149 0.000 0.982 119 V HN 0.910 nan 8.190 nan 0.000 0.443 120 H N 4.281 123.455 119.070 0.173 0.000 2.495 120 H HA 0.252 4.808 4.556 -0.000 0.000 0.350 120 H C 0.771 176.269 175.328 0.283 0.000 1.202 120 H CA 0.376 56.548 56.048 0.207 0.000 1.322 120 H CB 1.797 31.715 29.762 0.261 0.000 1.544 120 H HN 0.874 nan 8.280 nan 0.000 0.565 121 E N 1.469 121.882 120.200 0.355 0.000 2.106 121 E HA -0.059 4.291 4.350 -0.000 0.000 0.192 121 E C -0.221 176.557 176.600 0.298 0.000 0.984 121 E CA 0.975 57.575 56.400 0.333 0.000 0.806 121 E CB 0.372 30.188 29.700 0.193 0.000 0.750 121 E HN 0.384 nan 8.360 nan 0.000 0.458 122 K N 0.147 120.666 120.400 0.199 0.000 2.303 122 K HA 0.606 4.925 4.320 -0.000 0.000 0.233 122 K C -0.686 175.932 176.600 0.030 0.000 1.046 122 K CA -0.666 55.648 56.287 0.045 0.000 0.895 122 K CB 1.565 34.098 32.500 0.055 0.000 1.220 122 K HN 0.122 nan 8.250 nan 0.000 0.470 123 A N 1.114 123.918 122.820 -0.027 0.000 2.407 123 A HA 0.040 4.360 4.320 -0.000 0.000 0.248 123 A C -0.342 177.284 177.584 0.069 0.000 1.082 123 A CA -0.084 51.956 52.037 0.006 0.000 0.785 123 A CB 0.128 19.117 19.000 -0.017 0.000 1.020 123 A HN 0.672 nan 8.150 nan 0.000 0.489 124 D N 1.136 121.607 120.400 0.118 0.000 2.348 124 D HA 0.120 4.760 4.640 -0.000 0.000 0.253 124 D C 0.180 176.570 176.300 0.151 0.000 1.161 124 D CA -0.174 53.941 54.000 0.191 0.000 0.876 124 D CB 1.005 41.995 40.800 0.317 0.000 1.160 124 D HN 0.524 nan 8.370 nan 0.000 0.459 125 D N 3.904 124.382 120.400 0.130 0.000 2.324 125 D HA -0.060 4.580 4.640 -0.000 0.000 0.235 125 D C 1.158 177.529 176.300 0.119 0.000 1.095 125 D CA -0.166 53.891 54.000 0.095 0.000 0.871 125 D CB -0.623 40.212 40.800 0.058 0.000 0.906 125 D HN 0.563 nan 8.370 nan 0.000 0.522 126 L N -1.007 120.336 121.223 0.199 0.000 3.976 126 L HA -0.249 4.091 4.340 -0.000 0.000 0.418 126 L C 1.291 178.205 176.870 0.074 0.000 1.177 126 L CA 0.281 55.196 54.840 0.124 0.000 0.968 126 L CB -2.248 39.841 42.059 0.050 0.000 1.933 126 L HN 0.434 nan 8.230 nan 0.000 0.976 127 G N -0.415 108.512 108.800 0.211 0.000 2.153 127 G HA2 -0.324 3.636 3.960 -0.000 0.000 0.252 127 G HA3 -0.324 3.636 3.960 -0.000 0.000 0.252 127 G C 0.603 175.531 174.900 0.047 0.000 0.994 127 G CA 0.691 45.874 45.100 0.139 0.000 0.698 127 G HN 0.560 nan 8.290 nan 0.000 0.521 128 K N -0.063 120.363 120.400 0.044 0.000 2.440 128 K HA 0.324 4.644 4.320 -0.000 0.000 0.206 128 K C 2.073 178.684 176.600 0.018 0.000 1.025 128 K CA 0.301 56.600 56.287 0.020 0.000 1.135 128 K CB 0.637 33.147 32.500 0.016 0.000 0.856 128 K HN 0.261 nan 8.250 nan 0.000 0.502 129 G N 0.528 109.341 108.800 0.022 0.000 2.920 129 G HA2 0.037 3.997 3.960 -0.000 0.000 0.208 129 G HA3 0.037 3.997 3.960 -0.000 0.000 0.208 129 G C 0.977 175.880 174.900 0.006 0.000 1.159 129 G CA 0.394 45.502 45.100 0.013 0.000 0.784 129 G HN 0.385 nan 8.290 nan 0.000 0.535 130 G N -0.061 108.741 108.800 0.004 0.000 2.143 130 G HA2 -0.239 3.721 3.960 -0.000 0.000 0.248 130 G HA3 -0.239 3.721 3.960 -0.000 0.000 0.248 130 G C 0.052 174.950 174.900 -0.003 0.000 0.991 130 G CA 0.549 45.649 45.100 -0.000 0.000 0.689 130 G HN 1.182 nan 8.290 nan 0.000 0.522 131 N N -1.844 116.853 118.700 -0.005 0.000 2.732 131 N HA 0.458 5.198 4.740 -0.000 0.000 0.259 131 N C 0.493 175.994 175.510 -0.014 0.000 1.402 131 N CA -0.397 52.648 53.050 -0.009 0.000 0.829 131 N CB 0.415 38.896 38.487 -0.009 0.000 1.495 131 N HN -0.002 nan 8.380 nan 0.000 0.511 132 E N -0.472 119.719 120.200 -0.016 0.000 2.085 132 E HA -0.255 4.095 4.350 -0.000 0.000 0.194 132 E C 0.643 177.222 176.600 -0.035 0.000 0.994 132 E CA 1.403 57.791 56.400 -0.021 0.000 0.801 132 E CB 0.049 29.739 29.700 -0.018 0.000 0.743 132 E HN 0.684 nan 8.360 nan 0.000 0.453 133 E N 0.513 120.689 120.200 -0.039 0.000 2.097 133 E HA -0.202 4.148 4.350 -0.000 0.000 0.196 133 E C 1.987 178.534 176.600 -0.089 0.000 1.000 133 E CA 1.470 57.833 56.400 -0.062 0.000 0.804 133 E CB -0.371 29.302 29.700 -0.045 0.000 0.740 133 E HN 0.057 nan 8.360 nan 0.000 0.454 134 S N -1.097 114.571 115.700 -0.054 0.000 2.368 134 S HA -0.156 4.314 4.470 -0.000 0.000 0.225 134 S C 1.904 176.493 174.600 -0.018 0.000 1.030 134 S CA 2.090 60.268 58.200 -0.037 0.000 0.999 134 S CB -0.707 62.494 63.200 0.001 0.000 0.844 134 S HN 0.594 nan 8.310 nan 0.000 0.459 135 T N -1.699 112.847 114.554 -0.014 0.000 3.160 135 T HA 0.254 4.604 4.350 -0.000 0.000 0.257 135 T C 1.325 176.028 174.700 0.006 0.000 1.147 135 T CA 0.336 62.440 62.100 0.006 0.000 1.064 135 T CB -0.001 68.861 68.868 -0.012 0.000 0.949 135 T HN 0.377 nan 8.240 nan 0.000 0.526 136 K N 0.763 121.122 120.400 -0.068 0.000 2.312 136 K HA 0.114 4.433 4.320 -0.000 0.000 0.206 136 K C 2.187 178.548 176.600 -0.398 0.000 1.121 136 K CA 1.068 57.297 56.287 -0.097 0.000 0.923 136 K CB 0.408 32.839 32.500 -0.114 0.000 1.162 136 K HN 0.402 nan 8.250 nan 0.000 0.478 137 T N -2.885 111.356 114.554 -0.521 0.000 3.040 137 T HA 0.222 4.572 4.350 -0.000 0.000 0.266 137 T C 1.222 175.454 174.700 -0.781 0.000 1.005 137 T CA 0.517 62.156 62.100 -0.768 0.000 0.906 137 T CB 0.943 69.569 68.868 -0.403 0.000 1.082 137 T HN 0.351 nan 8.240 nan 0.000 0.531 138 G N 2.470 110.835 108.800 -0.725 0.000 2.168 138 G HA2 -0.351 3.609 3.960 -0.000 0.000 0.263 138 G HA3 -0.351 3.609 3.960 -0.000 0.000 0.263 138 G C 0.450 175.284 174.900 -0.110 0.000 0.977 138 G CA 0.167 45.062 45.100 -0.341 0.000 0.659 138 G HN 0.664 nan 8.290 nan 0.000 0.533 139 N N -2.061 116.561 118.700 -0.130 0.000 2.725 139 N HA -0.254 4.486 4.740 -0.000 0.000 0.249 139 N C 1.361 176.867 175.510 -0.006 0.000 1.103 139 N CA 1.479 54.501 53.050 -0.047 0.000 0.707 139 N CB -1.333 37.144 38.487 -0.016 0.000 1.043 139 N HN 1.557 nan 8.380 nan 0.000 0.553 140 A N -0.150 122.656 122.820 -0.024 0.000 2.238 140 A HA 0.445 4.765 4.320 -0.000 0.000 0.208 140 A C 1.528 179.205 177.584 0.154 0.000 1.177 140 A CA 1.589 53.655 52.037 0.049 0.000 0.804 140 A CB -0.139 18.859 19.000 -0.004 0.000 0.823 140 A HN 1.190 nan 8.150 nan 0.000 0.482 141 G N -0.376 108.506 108.800 0.136 0.000 2.642 141 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.231 141 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.231 141 G C 0.346 175.439 174.900 0.321 0.000 1.338 141 G CA 0.194 45.407 45.100 0.188 0.000 0.883 141 G HN 1.744 nan 8.290 nan 0.000 0.570 142 S N -0.426 115.405 115.700 0.217 0.000 2.580 142 S HA 0.488 4.958 4.470 -0.000 0.000 0.266 142 S C 0.526 175.188 174.600 0.103 0.000 1.354 142 S CA 0.576 58.873 58.200 0.162 0.000 1.008 142 S CB 0.720 63.972 63.200 0.087 0.000 0.898 142 S HN 0.838 nan 8.310 nan 0.000 0.555 143 R N 1.456 121.929 120.500 -0.045 0.000 2.198 143 R HA 0.355 4.695 4.340 -0.000 0.000 0.339 143 R C 0.537 176.762 176.300 -0.125 0.000 1.020 143 R CA -0.349 55.606 56.100 -0.241 0.000 0.864 143 R CB 0.405 30.546 30.300 -0.264 0.000 1.105 143 R HN 0.630 nan 8.270 nan 0.000 0.463 144 L N 1.378 122.537 121.223 -0.107 0.000 2.131 144 L HA 0.168 4.508 4.340 -0.000 0.000 0.206 144 L C 0.869 177.697 176.870 -0.070 0.000 1.087 144 L CA 0.693 55.496 54.840 -0.061 0.000 0.767 144 L CB -0.011 42.017 42.059 -0.051 0.000 0.917 144 L HN 0.634 nan 8.230 nan 0.000 0.441 145 A N -1.134 121.633 122.820 -0.088 0.000 2.604 145 A HA 0.620 4.940 4.320 -0.000 0.000 0.295 145 A C -1.135 176.402 177.584 -0.080 0.000 1.067 145 A CA -0.544 51.453 52.037 -0.068 0.000 0.683 145 A CB 1.262 20.235 19.000 -0.045 0.000 1.281 145 A HN 0.250 nan 8.150 nan 0.000 0.407 146 c N -1.003 117.558 118.600 -0.065 0.000 3.320 146 c HA 1.062 5.632 4.570 -0.000 0.000 0.335 146 c C 0.076 174.143 174.090 -0.038 0.000 1.430 146 c CA -0.116 56.173 56.329 -0.067 0.000 1.271 146 c CB 1.210 43.652 42.510 -0.114 0.000 1.609 146 c HN 2.495 nan 8.230 nan 0.000 0.457 147 G N -0.236 108.546 108.800 -0.030 0.000 2.632 147 G HA2 0.601 4.561 3.960 -0.000 0.000 0.292 147 G HA3 0.601 4.561 3.960 -0.000 0.000 0.292 147 G C -1.720 173.165 174.900 -0.025 0.000 1.465 147 G CA -0.471 44.618 45.100 -0.019 0.000 0.824 147 G HN 1.258 nan 8.290 nan 0.000 0.509 148 V N 1.605 121.503 119.914 -0.027 0.000 2.530 148 V HA 0.285 4.405 4.120 -0.000 0.000 0.282 148 V C 0.600 176.662 176.094 -0.053 0.000 1.048 148 V CA -0.294 61.980 62.300 -0.042 0.000 0.997 148 V CB 1.127 32.929 31.823 -0.035 0.000 0.987 148 V HN 0.531 nan 8.190 nan 0.000 0.477 149 I N 4.613 125.124 120.570 -0.098 0.000 2.396 149 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 149 I C 0.953 176.996 176.117 -0.123 0.000 1.056 149 I CA 0.524 61.741 61.300 -0.138 0.000 1.365 149 I CB 0.665 38.478 38.000 -0.312 0.000 1.407 149 I HN 0.730 nan 8.210 nan 0.000 0.509 150 G N 6.463 115.218 108.800 -0.075 0.000 2.537 150 G HA2 0.675 4.635 3.960 -0.000 0.000 0.308 150 G HA3 0.675 4.635 3.960 -0.000 0.000 0.308 150 G C -0.426 174.447 174.900 -0.044 0.000 1.237 150 G CA -0.890 44.175 45.100 -0.058 0.000 0.968 150 G HN 0.480 nan 8.290 nan 0.000 0.481 151 I N 0.847 121.395 120.570 -0.036 0.000 2.648 151 I HA 0.348 4.518 4.170 -0.000 0.000 0.284 151 I C 0.826 176.943 176.117 0.000 0.000 1.153 151 I CA 0.094 61.384 61.300 -0.018 0.000 1.426 151 I CB 0.948 38.939 38.000 -0.015 0.000 1.381 151 I HN 0.504 nan 8.210 nan 0.000 0.571 152 A N 5.907 128.737 122.820 0.016 0.000 2.430 152 A HA 0.500 4.820 4.320 -0.000 0.000 0.300 152 A C -0.474 177.129 177.584 0.031 0.000 1.124 152 A CA -0.626 51.425 52.037 0.022 0.000 0.766 152 A CB 1.626 20.642 19.000 0.028 0.000 1.328 152 A HN 0.736 nan 8.150 nan 0.000 0.424 153 Q N 0.000 119.818 119.800 0.029 0.000 2.315 153 Q HA 0.000 4.340 4.340 -0.000 0.000 0.214 153 Q CA 0.000 55.823 55.803 0.033 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