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 2wko_1_A 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 0.000 177.615 177.584 0.051 0.000 1.274 1 A CA 0.000 52.066 52.037 0.048 0.000 0.836 1 A CB 0.000 19.032 19.000 0.054 0.000 0.831 2 T N 0.539 115.131 114.554 0.064 0.000 2.916 2 T HA 0.766 5.117 4.350 0.002 0.000 0.292 2 T C -0.530 174.227 174.700 0.094 0.000 1.055 2 T CA -0.761 61.377 62.100 0.063 0.000 1.009 2 T CB 1.826 70.721 68.868 0.046 0.000 1.118 2 T HN 0.657 nan 8.240 nan 0.000 0.497 3 K N 0.212 120.664 120.400 0.087 0.000 2.318 3 K HA 0.856 5.177 4.320 0.002 0.000 0.249 3 K C -0.856 175.791 176.600 0.079 0.000 0.942 3 K CA -0.830 55.525 56.287 0.113 0.000 0.808 3 K CB 2.405 34.972 32.500 0.112 0.000 1.189 3 K HN 0.818 nan 8.250 nan 0.000 0.428 4 A N 0.989 123.876 122.820 0.113 0.000 2.564 4 A HA 0.870 5.191 4.320 0.002 0.000 0.288 4 A C -1.660 176.017 177.584 0.155 0.000 1.164 4 A CA -0.748 51.329 52.037 0.066 0.000 0.712 4 A CB 1.988 20.940 19.000 -0.080 0.000 1.303 4 A HN 0.423 nan 8.150 nan 0.000 0.418 5 V N -1.077 118.905 119.914 0.114 0.000 3.077 5 V HA 0.647 4.768 4.120 0.002 0.000 0.299 5 V C -1.612 174.540 176.094 0.097 0.000 1.276 5 V CA -0.235 62.127 62.300 0.104 0.000 0.993 5 V CB 1.665 33.490 31.823 0.004 0.000 1.076 5 V HN 1.804 nan 8.190 nan 0.000 0.434 6 C N 5.465 124.829 119.300 0.107 0.000 2.608 6 C HA 0.807 5.268 4.460 0.002 0.000 0.325 6 C C -1.028 173.983 174.990 0.034 0.000 1.147 6 C CA -0.257 58.813 59.018 0.086 0.000 1.359 6 C CB 0.986 28.840 27.740 0.191 0.000 1.912 6 C HN 0.857 nan 8.230 nan 0.000 0.466 7 V N 7.123 127.045 119.914 0.013 0.000 2.357 7 V HA 0.421 4.542 4.120 0.002 0.000 0.284 7 V C -0.203 175.892 176.094 0.001 0.000 1.018 7 V CA -0.278 62.021 62.300 -0.001 0.000 0.841 7 V CB 1.230 33.047 31.823 -0.009 0.000 0.991 7 V HN 0.734 nan 8.190 nan 0.000 0.437 8 L N 6.219 127.445 121.223 0.003 0.000 2.290 8 L HA 0.524 4.865 4.340 0.002 0.000 0.284 8 L C 0.236 177.098 176.870 -0.014 0.000 1.078 8 L CA 0.353 55.194 54.840 0.001 0.000 0.815 8 L CB 0.626 42.698 42.059 0.020 0.000 1.162 8 L HN 0.531 nan 8.230 nan 0.000 0.435 9 K N 1.821 122.209 120.400 -0.020 0.000 2.464 9 K HA 0.841 5.162 4.320 0.002 0.000 0.253 9 K C -0.369 176.213 176.600 -0.030 0.000 0.933 9 K CA -0.762 55.511 56.287 -0.024 0.000 0.801 9 K CB 2.566 35.053 32.500 -0.020 0.000 1.271 9 K HN 0.709 nan 8.250 nan 0.000 0.430 10 G N 0.195 108.977 108.800 -0.030 0.000 2.782 10 G HA2 0.155 4.116 3.960 0.002 0.000 0.304 10 G HA3 0.155 4.116 3.960 0.002 0.000 0.304 10 G C -0.623 174.263 174.900 -0.025 0.000 1.315 10 G CA -0.439 44.642 45.100 -0.032 0.000 0.791 10 G HN 0.487 nan 8.290 nan 0.000 0.519 11 D N -0.459 119.928 120.400 -0.022 0.000 2.323 11 D HA 0.141 4.782 4.640 0.002 0.000 0.209 11 D C 1.531 177.823 176.300 -0.014 0.000 0.973 11 D CA 1.084 55.075 54.000 -0.015 0.000 0.874 11 D CB 0.553 41.346 40.800 -0.012 0.000 0.930 11 D HN 0.423 nan 8.370 nan 0.000 0.521 12 G N 0.862 109.652 108.800 -0.016 0.000 2.940 12 G HA2 0.309 4.270 3.960 0.002 0.000 0.164 12 G HA3 0.309 4.270 3.960 0.002 0.000 0.164 12 G C -1.739 173.149 174.900 -0.020 0.000 1.326 12 G CA -0.443 44.648 45.100 -0.015 0.000 1.020 12 G HN -0.074 nan 8.290 nan 0.000 0.586 13 P HA 0.206 nan 4.420 nan 0.000 0.261 13 P C -0.037 177.241 177.300 -0.036 0.000 1.268 13 P CA -0.092 62.993 63.100 -0.025 0.000 0.833 13 P CB 0.396 32.082 31.700 -0.023 0.000 1.231 14 V N 2.769 122.657 119.914 -0.044 0.000 2.508 14 V HA 0.157 4.278 4.120 0.002 0.000 0.281 14 V C 0.575 176.642 176.094 -0.045 0.000 1.041 14 V CA 0.362 62.626 62.300 -0.058 0.000 1.016 14 V CB 0.149 31.927 31.823 -0.076 0.000 0.984 14 V HN 0.329 nan 8.190 nan 0.000 0.478 15 Q N 3.919 123.693 119.800 -0.043 0.000 2.575 15 Q HA 0.843 5.184 4.340 0.002 0.000 0.290 15 Q C -0.523 175.457 176.000 -0.033 0.000 0.963 15 Q CA -0.717 55.067 55.803 -0.033 0.000 0.783 15 Q CB 2.690 31.412 28.738 -0.027 0.000 1.467 15 Q HN 0.901 nan 8.270 nan 0.000 0.402 16 G N 0.255 109.039 108.800 -0.026 0.000 2.313 16 G HA2 0.433 4.394 3.960 0.002 0.000 0.296 16 G HA3 0.433 4.394 3.960 0.002 0.000 0.296 16 G C -1.903 172.980 174.900 -0.028 0.000 1.356 16 G CA -0.878 44.204 45.100 -0.031 0.000 0.833 16 G HN 0.576 nan 8.290 nan 0.000 0.552 17 I N 0.740 121.281 120.570 -0.047 0.000 2.466 17 I HA 0.450 4.621 4.170 0.002 0.000 0.289 17 I C -0.717 175.326 176.117 -0.124 0.000 1.026 17 I CA -0.896 60.364 61.300 -0.067 0.000 1.078 17 I CB 1.985 39.941 38.000 -0.072 0.000 1.249 17 I HN 0.203 nan 8.210 nan 0.000 0.429 18 I N 5.652 126.148 120.570 -0.124 0.000 2.378 18 I HA 0.357 4.528 4.170 0.002 0.000 0.291 18 I C -0.315 175.565 176.117 -0.395 0.000 0.992 18 I CA -0.579 60.565 61.300 -0.260 0.000 1.154 18 I CB 1.556 39.482 38.000 -0.124 0.000 1.315 18 I HN 0.551 nan 8.210 nan 0.000 0.448 19 N N 6.024 124.254 118.700 -0.783 0.000 2.443 19 N HA 0.532 5.273 4.740 0.002 0.000 0.295 19 N C -1.151 173.788 175.510 -0.951 0.000 1.076 19 N CA -0.261 52.236 53.050 -0.922 0.000 0.919 19 N CB 2.045 39.544 38.487 -1.646 0.000 1.176 19 N HN 0.215 nan 8.380 nan 0.000 0.487 20 F N 0.235 119.998 119.950 -0.313 0.000 2.532 20 F HA 0.384 4.912 4.527 0.001 0.000 0.321 20 F C 0.538 176.406 175.800 0.113 0.000 1.089 20 F CA -0.707 57.273 58.000 -0.034 0.000 0.926 20 F CB 1.974 40.968 39.000 -0.010 0.000 1.168 20 F HN 0.287 nan 8.300 nan 0.000 0.459 21 E N 2.260 122.723 120.200 0.438 0.000 2.290 21 E HA 0.274 4.625 4.350 0.002 0.000 0.274 21 E C -1.802 174.946 176.600 0.247 0.000 0.889 21 E CA -0.683 55.927 56.400 0.351 0.000 0.760 21 E CB 2.081 32.040 29.700 0.431 0.000 1.206 21 E HN 0.733 nan 8.360 nan 0.000 0.419 22 Q N 4.082 123.988 119.800 0.177 0.000 2.303 22 Q HA 0.215 4.556 4.340 0.002 0.000 0.267 22 Q C -0.207 175.848 176.000 0.092 0.000 1.011 22 Q CA -0.466 55.413 55.803 0.128 0.000 0.740 22 Q CB 1.394 30.202 28.738 0.116 0.000 1.250 22 Q HN 0.375 nan 8.270 nan 0.000 0.458 23 K N 1.230 121.675 120.400 0.075 0.000 2.057 23 K HA 0.027 4.348 4.320 0.002 0.000 0.206 23 K C -0.092 176.535 176.600 0.044 0.000 1.050 23 K CA 1.366 57.686 56.287 0.054 0.000 0.935 23 K CB 0.487 33.011 32.500 0.042 0.000 0.715 23 K HN 0.496 nan 8.250 nan 0.000 0.439 24 E N -0.588 119.638 120.200 0.043 0.000 2.317 24 E HA 0.197 4.548 4.350 0.002 0.000 0.270 24 E C -0.999 175.622 176.600 0.034 0.000 0.885 24 E CA -0.488 55.931 56.400 0.033 0.000 0.760 24 E CB 1.988 31.704 29.700 0.027 0.000 1.227 24 E HN -0.172 nan 8.360 nan 0.000 0.434 25 S N 2.262 117.977 115.700 0.026 0.000 2.673 25 S HA -0.085 4.386 4.470 0.002 0.000 0.308 25 S C 0.905 175.516 174.600 0.019 0.000 1.246 25 S CA 0.401 58.614 58.200 0.022 0.000 1.077 25 S CB -0.294 62.914 63.200 0.013 0.000 0.814 25 S HN 0.601 nan 8.310 nan 0.000 0.503 26 N N 1.093 119.807 118.700 0.023 0.000 2.713 26 N HA -0.150 4.591 4.740 0.002 0.000 0.251 26 N C 0.372 175.899 175.510 0.029 0.000 1.117 26 N CA 1.118 54.180 53.050 0.019 0.000 0.770 26 N CB -1.301 37.180 38.487 -0.010 0.000 1.137 26 N HN 0.762 nan 8.380 nan 0.000 0.566 27 G N -0.177 108.646 108.800 0.038 0.000 2.588 27 G HA2 0.416 4.377 3.960 0.002 0.000 0.278 27 G HA3 0.416 4.377 3.960 0.002 0.000 0.278 27 G C -2.330 172.608 174.900 0.064 0.000 1.307 27 G CA -0.521 44.606 45.100 0.044 0.000 1.016 27 G HN 0.193 nan 8.290 nan 0.000 0.503 28 P HA 0.254 nan 4.420 nan 0.000 0.274 28 P C -0.643 176.723 177.300 0.109 0.000 1.237 28 P CA -0.250 62.901 63.100 0.084 0.000 0.793 28 P CB 1.378 33.119 31.700 0.068 0.000 0.977 29 V N 2.825 122.824 119.914 0.141 0.000 2.398 29 V HA 0.263 4.384 4.120 0.002 0.000 0.286 29 V C 0.686 176.898 176.094 0.197 0.000 1.026 29 V CA -0.675 61.741 62.300 0.192 0.000 0.868 29 V CB 1.166 33.140 31.823 0.252 0.000 0.982 29 V HN 0.422 nan 8.190 nan 0.000 0.443 30 K N 3.286 123.817 120.400 0.219 0.000 2.276 30 K HA 0.612 4.933 4.320 0.002 0.000 0.283 30 K C -1.033 175.767 176.600 0.334 0.000 1.044 30 K CA -0.430 56.000 56.287 0.238 0.000 0.944 30 K CB 1.783 34.390 32.500 0.178 0.000 1.012 30 K HN 0.445 nan 8.250 nan 0.000 0.472 31 V N 4.066 124.128 119.914 0.248 0.000 2.443 31 V HA 0.459 4.580 4.120 0.002 0.000 0.293 31 V C -1.063 175.136 176.094 0.176 0.000 1.021 31 V CA -0.824 61.480 62.300 0.006 0.000 0.848 31 V CB 0.438 32.216 31.823 -0.074 0.000 0.998 31 V HN 0.942 nan 8.190 nan 0.000 0.424 32 W N 3.843 125.026 121.300 -0.195 0.000 3.213 32 W HA 0.936 5.596 4.660 0.001 0.000 0.318 32 W C -0.171 176.282 176.519 -0.111 0.000 1.248 32 W CA -0.077 57.197 57.345 -0.119 0.000 1.187 32 W CB 1.396 30.811 29.460 -0.075 0.000 1.403 32 W HN 0.958 nan 8.180 nan 0.000 0.556 33 G N 0.510 109.285 108.800 -0.042 0.000 2.367 33 G HA2 0.445 4.406 3.960 0.002 0.000 0.272 33 G HA3 0.445 4.406 3.960 0.002 0.000 0.272 33 G C -1.676 173.202 174.900 -0.037 0.000 1.271 33 G CA -0.257 44.772 45.100 -0.118 0.000 0.893 33 G HN 1.072 nan 8.290 nan 0.000 0.485 34 S N -0.885 114.780 115.700 -0.058 0.000 2.548 34 S HA 0.752 5.223 4.470 0.002 0.000 0.276 34 S C -1.133 173.430 174.600 -0.062 0.000 1.129 34 S CA -0.625 57.546 58.200 -0.049 0.000 0.931 34 S CB 0.966 64.153 63.200 -0.022 0.000 1.068 34 S HN 0.687 nan 8.310 nan 0.000 0.480 35 I N 4.889 125.413 120.570 -0.077 0.000 2.465 35 I HA 0.475 4.646 4.170 0.002 0.000 0.291 35 I C -0.097 175.976 176.117 -0.074 0.000 1.014 35 I CA -0.753 60.500 61.300 -0.077 0.000 1.093 35 I CB 2.012 39.950 38.000 -0.103 0.000 1.267 35 I HN 0.605 nan 8.210 nan 0.000 0.431 36 K N 3.303 123.666 120.400 -0.061 0.000 2.258 36 K HA 0.805 5.126 4.320 0.002 0.000 0.236 36 K C 0.594 177.155 176.600 -0.065 0.000 1.008 36 K CA -0.447 55.807 56.287 -0.056 0.000 0.869 36 K CB 1.699 34.177 32.500 -0.038 0.000 1.171 36 K HN 0.738 nan 8.250 nan 0.000 0.447 37 G N 0.240 109.006 108.800 -0.056 0.000 2.147 37 G HA2 -0.212 3.749 3.960 0.002 0.000 0.244 37 G HA3 -0.212 3.749 3.960 0.002 0.000 0.244 37 G C -0.358 174.492 174.900 -0.083 0.000 1.005 37 G CA 0.130 45.197 45.100 -0.055 0.000 0.713 37 G HN 0.372 nan 8.290 nan 0.000 0.515 38 L N 1.379 122.534 121.223 -0.113 0.000 2.322 38 L HA 0.571 4.912 4.340 0.002 0.000 0.279 38 L C 1.373 178.206 176.870 -0.062 0.000 1.036 38 L CA -0.439 54.282 54.840 -0.199 0.000 0.807 38 L CB 1.589 43.447 42.059 -0.335 0.000 1.226 38 L HN 0.355 nan 8.230 nan 0.000 0.433 39 T N -1.157 113.416 114.554 0.031 0.000 2.918 39 T HA 0.090 4.441 4.350 0.002 0.000 0.302 39 T C 0.088 174.917 174.700 0.216 0.000 1.045 39 T CA -0.722 61.457 62.100 0.132 0.000 1.114 39 T CB 0.995 69.957 68.868 0.155 0.000 0.965 39 T HN 0.647 nan 8.240 nan 0.000 0.540 40 E N 1.210 121.477 120.200 0.112 0.000 2.502 40 E HA 0.362 4.713 4.350 0.002 0.000 0.261 40 E C 0.772 177.422 176.600 0.083 0.000 0.974 40 E CA 0.795 57.247 56.400 0.086 0.000 0.936 40 E CB -0.605 29.121 29.700 0.043 0.000 0.926 40 E HN 1.176 nan 8.360 nan 0.000 0.459 41 G N 2.398 111.234 108.800 0.061 0.000 2.362 41 G HA2 -0.124 3.837 3.960 0.002 0.000 0.517 41 G HA3 -0.124 3.837 3.960 0.002 0.000 0.517 41 G C -1.017 173.852 174.900 -0.053 0.000 1.256 41 G CA -0.533 44.557 45.100 -0.016 0.000 1.027 41 G HN 0.569 nan 8.290 nan 0.000 0.491 42 L N 1.286 122.412 121.223 -0.162 0.000 2.326 42 L HA 0.572 4.913 4.340 0.002 0.000 0.278 42 L C 0.082 176.729 176.870 -0.372 0.000 1.092 42 L CA -0.699 54.055 54.840 -0.142 0.000 0.810 42 L CB 1.152 43.164 42.059 -0.077 0.000 1.153 42 L HN 0.545 nan 8.230 nan 0.000 0.439 43 H N 1.825 120.905 119.070 0.017 0.000 2.744 43 H HA 0.229 4.786 4.556 0.002 0.000 0.339 43 H C 0.046 175.417 175.328 0.072 0.000 1.004 43 H CA -0.653 55.427 56.048 0.053 0.000 1.257 43 H CB 1.978 31.763 29.762 0.038 0.000 1.552 43 H HN 0.780 nan 8.280 nan 0.000 0.522 44 G N 1.619 110.529 108.800 0.184 0.000 2.559 44 G HA2 0.170 4.131 3.960 0.002 0.000 0.235 44 G HA3 0.170 4.131 3.960 0.002 0.000 0.235 44 G C -0.969 173.987 174.900 0.093 0.000 1.266 44 G CA 0.199 45.345 45.100 0.077 0.000 0.847 44 G HN 0.395 nan 8.290 nan 0.000 0.583 45 F N 1.834 121.504 119.950 -0.467 0.000 2.730 45 F HA 0.457 4.985 4.527 0.001 0.000 0.335 45 F C -0.591 174.987 175.800 -0.371 0.000 1.212 45 F CA -0.991 56.854 58.000 -0.258 0.000 1.016 45 F CB 1.126 40.080 39.000 -0.076 0.000 1.290 45 F HN 0.648 nan 8.300 nan 0.000 0.495 46 H N 2.731 121.800 119.070 -0.003 0.000 2.928 46 H HA 0.700 5.257 4.556 0.002 0.000 0.371 46 H C -1.247 174.028 175.328 -0.089 0.000 1.186 46 H CA -1.398 54.588 56.048 -0.103 0.000 1.134 46 H CB 2.072 31.654 29.762 -0.300 0.000 1.824 46 H HN 0.219 nan 8.280 nan 0.000 0.554 47 V N 2.796 122.733 119.914 0.038 0.000 2.406 47 V HA 0.111 4.232 4.120 0.002 0.000 0.272 47 V C 0.196 176.320 176.094 0.050 0.000 1.043 47 V CA -0.379 61.947 62.300 0.042 0.000 0.915 47 V CB 0.198 32.028 31.823 0.011 0.000 0.988 47 V HN 0.717 nan 8.190 nan 0.000 0.466 48 H N 2.730 121.793 119.070 -0.012 0.000 2.508 48 H HA 0.249 4.806 4.556 0.002 0.000 0.344 48 H C 0.846 176.112 175.328 -0.102 0.000 1.192 48 H CA -0.448 55.607 56.048 0.012 0.000 1.290 48 H CB 2.174 31.970 29.762 0.057 0.000 1.571 48 H HN 0.720 nan 8.280 nan 0.000 0.555 49 E N 1.659 121.802 120.200 -0.095 0.000 2.072 49 E HA -0.090 4.261 4.350 0.002 0.000 0.191 49 E C -0.411 175.821 176.600 -0.614 0.000 0.985 49 E CA 0.923 57.072 56.400 -0.419 0.000 0.801 49 E CB 0.281 29.584 29.700 -0.662 0.000 0.750 49 E HN 0.237 nan 8.360 nan 0.000 0.452 50 F N -0.678 119.276 119.950 0.007 0.000 2.422 50 F HA 0.394 4.922 4.527 0.001 0.000 0.333 50 F C 1.057 176.831 175.800 -0.043 0.000 1.095 50 F CA -0.669 57.315 58.000 -0.027 0.000 1.038 50 F CB 1.735 40.734 39.000 -0.002 0.000 1.156 50 F HN -0.158 nan 8.300 nan 0.000 0.483 51 G N 1.098 109.971 108.800 0.121 0.000 3.530 51 G HA2 0.051 4.012 3.960 0.002 0.000 0.269 51 G HA3 0.051 4.012 3.960 0.002 0.000 0.269 51 G C -0.677 174.253 174.900 0.050 0.000 1.314 51 G CA -0.110 45.012 45.100 0.037 0.000 1.441 51 G HN 0.489 nan 8.290 nan 0.000 0.595 52 D N 0.135 120.587 120.400 0.086 0.000 2.392 52 D HA 0.174 4.815 4.640 0.002 0.000 0.228 52 D C 0.365 176.677 176.300 0.020 0.000 1.074 52 D CA -0.504 53.519 54.000 0.037 0.000 0.838 52 D CB 0.430 41.239 40.800 0.016 0.000 1.067 52 D HN 0.219 nan 8.370 nan 0.000 0.511 53 N N 1.808 120.508 118.700 -0.001 0.000 2.282 53 N HA -0.011 4.730 4.740 0.002 0.000 0.240 53 N C 1.277 176.778 175.510 -0.015 0.000 1.182 53 N CA 0.009 53.053 53.050 -0.010 0.000 0.874 53 N CB 0.835 39.313 38.487 -0.016 0.000 1.126 53 N HN 0.415 nan 8.380 nan 0.000 0.516 54 T N -1.765 112.780 114.554 -0.017 0.000 2.788 54 T HA -0.121 4.230 4.350 0.002 0.000 0.268 54 T C 1.602 176.292 174.700 -0.018 0.000 1.044 54 T CA 0.967 63.056 62.100 -0.019 0.000 1.139 54 T CB -0.102 68.751 68.868 -0.025 0.000 0.867 54 T HN 0.118 nan 8.240 nan 0.000 0.454 55 A N 1.040 123.850 122.820 -0.017 0.000 2.684 55 A HA 0.696 5.017 4.320 0.002 0.000 0.288 55 A C 1.368 178.943 177.584 -0.014 0.000 1.337 55 A CA 0.181 52.209 52.037 -0.014 0.000 0.946 55 A CB -1.212 17.781 19.000 -0.012 0.000 1.093 55 A HN 1.214 nan 8.150 nan 0.000 0.543 56 G N -0.979 107.811 108.800 -0.017 0.000 2.569 56 G HA2 -0.332 3.629 3.960 0.002 0.000 0.259 56 G HA3 -0.332 3.629 3.960 0.002 0.000 0.259 56 G C 1.009 175.891 174.900 -0.030 0.000 1.263 56 G CA -0.099 44.987 45.100 -0.023 0.000 0.928 56 G HN 0.752 nan 8.290 nan 0.000 0.572 57 c N 0.043 118.615 118.600 -0.047 0.000 2.419 57 c HA 0.032 4.603 4.570 0.002 0.000 0.281 57 c C 3.173 177.226 174.090 -0.063 0.000 1.336 57 c CA 1.928 58.209 56.329 -0.080 0.000 1.770 57 c CB -1.699 40.740 42.510 -0.119 0.000 1.929 57 c HN 0.863 nan 8.230 nan 0.000 0.509 58 T N 1.648 116.185 114.554 -0.027 0.000 2.737 58 T HA -0.161 4.189 4.350 0.002 0.000 0.269 58 T C 1.826 176.542 174.700 0.026 0.000 1.040 58 T CA 2.087 64.189 62.100 0.004 0.000 1.142 58 T CB -0.334 68.537 68.868 0.005 0.000 0.861 58 T HN 0.794 nan 8.240 nan 0.000 0.456 59 S N 1.064 116.775 115.700 0.018 0.000 2.603 59 S HA 0.348 4.819 4.470 0.002 0.000 0.220 59 S C 2.102 176.759 174.600 0.096 0.000 0.967 59 S CA 0.355 58.574 58.200 0.031 0.000 0.920 59 S CB -0.185 63.014 63.200 -0.002 0.000 0.773 59 S HN 0.489 nan 8.310 nan 0.000 0.529 60 A N 1.498 124.380 122.820 0.104 0.000 2.168 60 A HA 0.511 4.832 4.320 0.002 0.000 0.215 60 A C 1.548 179.337 177.584 0.341 0.000 1.152 60 A CA 0.638 52.780 52.037 0.175 0.000 0.716 60 A CB -1.155 17.864 19.000 0.031 0.000 0.794 60 A HN 1.335 nan 8.150 nan 0.000 0.465 61 G N -0.943 108.060 108.800 0.339 0.000 2.681 61 G HA2 -0.128 3.833 3.960 0.002 0.000 0.220 61 G HA3 -0.128 3.833 3.960 0.002 0.000 0.220 61 G C -2.613 172.504 174.900 0.361 0.000 1.353 61 G CA -0.270 45.064 45.100 0.390 0.000 0.872 61 G HN 0.462 nan 8.290 nan 0.000 0.557 62 P HA 0.275 nan 4.420 nan 0.000 0.293 62 P C -0.046 177.213 177.300 -0.068 0.000 1.304 62 P CA -0.485 62.667 63.100 0.087 0.000 0.767 62 P CB 0.248 31.917 31.700 -0.051 0.000 1.247 63 H N -1.026 117.767 119.070 -0.462 0.000 3.001 63 H HA -0.025 4.532 4.556 0.002 0.000 0.334 63 H C 0.043 175.181 175.328 -0.317 0.000 1.034 63 H CA -0.547 55.193 56.048 -0.514 0.000 1.420 63 H CB -0.127 29.378 29.762 -0.428 0.000 1.405 63 H HN 0.271 nan 8.280 nan 0.000 0.593 64 F N 3.883 123.692 119.950 -0.235 0.000 2.538 64 F HA -0.023 4.505 4.527 0.002 0.000 0.382 64 F C 0.216 175.902 175.800 -0.191 0.000 1.069 64 F CA -0.495 57.374 58.000 -0.218 0.000 1.138 64 F CB -0.172 38.721 39.000 -0.177 0.000 1.068 64 F HN 0.471 nan 8.300 nan 0.000 0.556 65 N N 8.108 126.523 118.700 -0.474 0.000 2.687 65 N HA 0.306 5.047 4.740 0.002 0.000 0.275 65 N C -2.048 173.208 175.510 -0.424 0.000 1.789 65 N CA -1.541 51.236 53.050 -0.455 0.000 0.806 65 N CB 0.550 38.793 38.487 -0.407 0.000 1.256 65 N HN 0.259 nan 8.380 nan 0.000 0.500 66 P HA -0.047 nan 4.420 nan 0.000 0.221 66 P C 0.754 177.946 177.300 -0.180 0.000 1.150 66 P CA 0.754 63.649 63.100 -0.343 0.000 0.800 66 P CB 0.530 32.003 31.700 -0.378 0.000 0.787 67 L N -0.409 120.702 121.223 -0.187 0.000 2.653 67 L HA 0.143 4.484 4.340 0.002 0.000 0.232 67 L C 0.278 177.114 176.870 -0.056 0.000 1.169 67 L CA -0.173 54.620 54.840 -0.080 0.000 0.951 67 L CB -0.861 41.169 42.059 -0.048 0.000 1.181 67 L HN -0.146 nan 8.230 nan 0.000 0.460 68 S N 0.997 116.655 115.700 -0.069 0.000 3.447 68 S HA -0.170 4.301 4.470 0.002 0.000 0.371 68 S C 0.559 175.162 174.600 0.005 0.000 0.951 68 S CA 0.640 58.820 58.200 -0.034 0.000 1.269 68 S CB -1.209 61.976 63.200 -0.025 0.000 0.919 68 S HN 0.457 nan 8.310 nan 0.000 0.516 69 R N 0.637 121.165 120.500 0.046 0.000 2.719 69 R HA 0.516 4.857 4.340 0.002 0.000 0.233 69 R C 0.420 176.782 176.300 0.103 0.000 1.257 69 R CA -0.875 55.251 56.100 0.043 0.000 1.109 69 R CB 0.459 30.757 30.300 -0.003 0.000 1.447 69 R HN 0.126 nan 8.270 nan 0.000 0.537 70 K N 0.958 121.352 120.400 -0.010 0.000 2.090 70 K HA 0.165 4.486 4.320 0.002 0.000 0.249 70 K C -0.064 176.282 176.600 -0.424 0.000 0.995 70 K CA -0.632 55.621 56.287 -0.057 0.000 0.914 70 K CB 0.558 33.031 32.500 -0.044 0.000 1.057 70 K HN 0.497 nan 8.250 nan 0.000 0.462 71 H N -0.567 118.135 119.070 -0.613 0.000 2.848 71 H HA 0.311 4.868 4.556 0.002 0.000 0.341 71 H C 0.100 175.231 175.328 -0.328 0.000 1.060 71 H CA 1.080 56.690 56.048 -0.731 0.000 1.444 71 H CB 0.437 30.019 29.762 -0.301 0.000 1.446 71 H HN 0.701 nan 8.280 nan 0.000 0.583 72 G N 2.029 110.302 108.800 -0.879 0.000 2.788 72 G HA2 0.491 4.452 3.960 0.002 0.000 0.293 72 G HA3 0.491 4.452 3.960 0.002 0.000 0.293 72 G C -0.296 174.301 174.900 -0.504 0.000 1.392 72 G CA -0.561 44.216 45.100 -0.538 0.000 0.810 72 G HN 0.889 nan 8.290 nan 0.000 0.508 73 G N -0.729 107.933 108.800 -0.229 0.000 2.599 73 G HA2 0.496 4.457 3.960 0.002 0.000 0.264 73 G HA3 0.496 4.457 3.960 0.002 0.000 0.264 73 G C -0.947 173.909 174.900 -0.074 0.000 1.200 73 G CA -0.740 44.297 45.100 -0.106 0.000 0.896 73 G HN 0.342 nan 8.290 nan 0.000 0.536 74 P HA -0.009 nan 4.420 nan 0.000 0.222 74 P C 1.063 178.367 177.300 0.006 0.000 1.147 74 P CA 1.025 64.133 63.100 0.014 0.000 0.790 74 P CB 0.348 32.083 31.700 0.058 0.000 0.780 75 K N -0.605 119.794 120.400 -0.001 0.000 2.374 75 K HA 0.098 4.419 4.320 0.002 0.000 0.196 75 K C 0.273 176.864 176.600 -0.015 0.000 1.023 75 K CA 0.018 56.305 56.287 -0.000 0.000 1.103 75 K CB -0.179 32.325 32.500 0.006 0.000 0.848 75 K HN 0.081 nan 8.250 nan 0.000 0.528 76 D N 0.941 121.320 120.400 -0.035 0.000 2.362 76 D HA -0.004 4.637 4.640 0.002 0.000 0.242 76 D C 0.836 177.110 176.300 -0.043 0.000 1.132 76 D CA 0.173 54.144 54.000 -0.047 0.000 0.907 76 D CB 1.055 41.808 40.800 -0.079 0.000 1.195 76 D HN 0.118 nan 8.370 nan 0.000 0.429 77 E N 0.399 120.577 120.200 -0.037 0.000 2.072 77 E HA -0.152 4.199 4.350 0.002 0.000 0.190 77 E C 0.311 176.885 176.600 -0.044 0.000 0.982 77 E CA 0.691 57.073 56.400 -0.030 0.000 0.803 77 E CB 0.200 29.887 29.700 -0.022 0.000 0.755 77 E HN 0.338 nan 8.360 nan 0.000 0.453 78 E N 1.273 121.435 120.200 -0.063 0.000 2.081 78 E HA 0.129 4.480 4.350 0.002 0.000 0.281 78 E C -0.699 175.818 176.600 -0.139 0.000 0.986 78 E CA -0.378 55.972 56.400 -0.083 0.000 0.796 78 E CB 0.320 29.975 29.700 -0.075 0.000 1.085 78 E HN 0.107 nan 8.360 nan 0.000 0.398 79 R N 2.204 122.615 120.500 -0.149 0.000 2.716 79 R HA 0.425 4.766 4.340 0.002 0.000 0.271 79 R C -0.916 175.287 176.300 -0.162 0.000 1.028 79 R CA -0.951 55.014 56.100 -0.226 0.000 0.883 79 R CB 0.647 30.848 30.300 -0.165 0.000 1.250 79 R HN 0.447 nan 8.270 nan 0.000 0.465 80 H N -0.197 118.823 119.070 -0.083 0.000 2.615 80 H HA 0.116 4.673 4.556 0.002 0.000 0.363 80 H C 1.059 176.293 175.328 -0.156 0.000 1.148 80 H CA -0.675 55.307 56.048 -0.110 0.000 1.401 80 H CB 1.660 31.416 29.762 -0.010 0.000 1.461 80 H HN 0.266 nan 8.280 nan 0.000 0.588 81 V N 2.215 122.028 119.914 -0.168 0.000 2.469 81 V HA -0.200 3.921 4.120 0.002 0.000 0.251 81 V C 2.258 178.339 176.094 -0.022 0.000 1.064 81 V CA 2.324 64.475 62.300 -0.248 0.000 1.066 81 V CB -0.689 30.758 31.823 -0.626 0.000 0.667 81 V HN 1.069 nan 8.190 nan 0.000 0.461 82 G N -0.833 108.001 108.800 0.056 0.000 2.848 82 G HA2 -0.083 3.878 3.960 0.002 0.000 0.208 82 G HA3 -0.083 3.878 3.960 0.002 0.000 0.208 82 G C 0.246 175.207 174.900 0.102 0.000 1.152 82 G CA -0.068 45.098 45.100 0.111 0.000 0.789 82 G HN 0.451 nan 8.290 nan 0.000 0.531 83 D N 0.811 121.283 120.400 0.120 0.000 2.383 83 D HA 0.183 4.824 4.640 0.002 0.000 0.245 83 D C 1.085 177.474 176.300 0.148 0.000 1.263 83 D CA 0.099 54.198 54.000 0.165 0.000 0.936 83 D CB 1.057 41.872 40.800 0.025 0.000 1.053 83 D HN 0.140 nan 8.370 nan 0.000 0.507 84 L N 1.282 122.621 121.223 0.194 0.000 2.769 84 L HA 0.258 4.599 4.340 0.002 0.000 0.240 84 L C 1.518 178.524 176.870 0.227 0.000 1.163 84 L CA -0.244 54.708 54.840 0.187 0.000 0.962 84 L CB -0.181 41.979 42.059 0.169 0.000 1.258 84 L HN 0.540 nan 8.230 nan 0.000 0.513 85 G N 0.988 109.913 108.800 0.208 0.000 2.498 85 G HA2 -0.243 3.718 3.960 0.002 0.000 0.251 85 G HA3 -0.243 3.718 3.960 0.002 0.000 0.251 85 G C -0.340 174.655 174.900 0.158 0.000 1.170 85 G CA -0.477 44.722 45.100 0.166 0.000 0.944 85 G HN 0.260 nan 8.290 nan 0.000 0.567 86 N N 0.153 118.919 118.700 0.111 0.000 2.272 86 N HA 0.616 5.357 4.740 0.002 0.000 0.305 86 N C 0.084 175.593 175.510 -0.002 0.000 1.103 86 N CA 0.254 53.345 53.050 0.069 0.000 0.791 86 N CB 2.241 40.755 38.487 0.045 0.000 1.356 86 N HN 1.255 nan 8.380 nan 0.000 0.486 87 V N -1.231 118.640 119.914 -0.073 0.000 2.834 87 V HA 0.716 4.837 4.120 0.002 0.000 0.313 87 V C 0.085 176.155 176.094 -0.040 0.000 1.060 87 V CA -0.389 61.813 62.300 -0.163 0.000 0.989 87 V CB 1.569 33.141 31.823 -0.419 0.000 1.041 87 V HN 0.555 nan 8.190 nan 0.000 0.459 88 T N 3.120 117.651 114.554 -0.038 0.000 2.786 88 T HA 0.759 5.110 4.350 0.002 0.000 0.283 88 T C 0.105 174.815 174.700 0.017 0.000 0.992 88 T CA 0.119 62.226 62.100 0.012 0.000 0.954 88 T CB 1.223 70.089 68.868 -0.003 0.000 0.934 88 T HN 1.322 nan 8.240 nan 0.000 0.440 89 A N 3.360 126.226 122.820 0.075 0.000 2.340 89 A HA 0.627 4.948 4.320 0.002 0.000 0.268 89 A C 0.409 178.012 177.584 0.032 0.000 1.100 89 A CA -0.741 51.321 52.037 0.042 0.000 0.803 89 A CB 0.263 19.301 19.000 0.063 0.000 1.043 89 A HN 0.868 nan 8.150 nan 0.000 0.488 90 D N 0.255 120.662 120.400 0.012 0.000 2.507 90 D HA 0.176 4.817 4.640 0.002 0.000 0.280 90 D C 0.892 177.200 176.300 0.013 0.000 1.219 90 D CA -0.153 53.853 54.000 0.010 0.000 1.085 90 D CB 0.242 41.042 40.800 0.001 0.000 1.134 90 D HN 0.510 nan 8.370 nan 0.000 0.583 91 K N -1.283 119.123 120.400 0.009 0.000 2.366 91 K HA -0.015 4.306 4.320 0.002 0.000 0.198 91 K C -0.012 176.591 176.600 0.006 0.000 1.044 91 K CA 0.786 57.079 56.287 0.009 0.000 0.973 91 K CB -0.125 32.380 32.500 0.007 0.000 0.767 91 K HN 0.193 nan 8.250 nan 0.000 0.475 92 D N 1.000 121.401 120.400 0.002 0.000 2.325 92 D HA 0.139 4.780 4.640 0.002 0.000 0.225 92 D C 0.299 176.595 176.300 -0.006 0.000 1.096 92 D CA 0.640 54.639 54.000 -0.002 0.000 0.844 92 D CB 0.789 41.587 40.800 -0.004 0.000 0.925 92 D HN 0.346 nan 8.370 nan 0.000 0.513 93 A N -0.371 122.447 122.820 -0.003 0.000 2.945 93 A HA -0.183 4.138 4.320 0.002 0.000 0.251 93 A C 0.168 177.735 177.584 -0.029 0.000 1.355 93 A CA 0.387 52.417 52.037 -0.012 0.000 0.905 93 A CB -2.015 16.975 19.000 -0.016 0.000 1.104 93 A HN 0.191 nan 8.150 nan 0.000 0.733 94 V N -0.285 119.616 119.914 -0.023 0.000 2.448 94 V HA 0.731 4.852 4.120 0.002 0.000 0.295 94 V C 0.525 176.597 176.094 -0.037 0.000 1.025 94 V CA -0.117 62.163 62.300 -0.033 0.000 0.859 94 V CB 1.730 33.538 31.823 -0.024 0.000 0.988 94 V HN 1.456 nan 8.190 nan 0.000 0.431 95 A N 3.284 126.069 122.820 -0.060 0.000 2.256 95 A HA 0.637 4.958 4.320 0.002 0.000 0.317 95 A C -0.555 176.981 177.584 -0.079 0.000 1.318 95 A CA -0.523 51.470 52.037 -0.074 0.000 0.894 95 A CB 0.192 19.124 19.000 -0.114 0.000 1.165 95 A HN 0.747 nan 8.150 nan 0.000 0.525 96 D N 1.698 122.064 120.400 -0.055 0.000 2.277 96 D HA 0.428 5.069 4.640 0.002 0.000 0.249 96 D C -0.330 175.935 176.300 -0.058 0.000 1.134 96 D CA 0.320 54.296 54.000 -0.040 0.000 0.863 96 D CB 1.602 42.395 40.800 -0.012 0.000 1.143 96 D HN 0.192 nan 8.370 nan 0.000 0.458 97 V N 1.944 121.824 119.914 -0.056 0.000 2.398 97 V HA 0.557 4.678 4.120 0.002 0.000 0.286 97 V C 0.064 176.185 176.094 0.044 0.000 1.026 97 V CA -0.571 61.685 62.300 -0.075 0.000 0.868 97 V CB 1.581 33.297 31.823 -0.179 0.000 0.982 97 V HN 0.535 nan 8.190 nan 0.000 0.443 98 S N 6.318 122.043 115.700 0.041 0.000 2.750 98 S HA 0.758 5.229 4.470 0.002 0.000 0.276 98 S C -1.224 173.417 174.600 0.068 0.000 1.165 98 S CA -0.428 57.825 58.200 0.089 0.000 1.047 98 S CB 0.596 63.822 63.200 0.044 0.000 1.056 98 S HN 0.558 nan 8.310 nan 0.000 0.481 99 I N 2.788 123.421 120.570 0.104 0.000 2.769 99 I HA 0.683 4.854 4.170 0.002 0.000 0.298 99 I C -0.036 176.146 176.117 0.109 0.000 1.128 99 I CA -0.600 60.762 61.300 0.103 0.000 1.031 99 I CB 2.323 40.411 38.000 0.147 0.000 1.235 99 I HN 0.721 nan 8.210 nan 0.000 0.423 100 E N 2.761 123.014 120.200 0.089 0.000 2.210 100 E HA 0.636 4.987 4.350 0.002 0.000 0.266 100 E C -1.806 174.852 176.600 0.097 0.000 0.883 100 E CA -0.718 55.737 56.400 0.092 0.000 0.761 100 E CB 2.398 32.134 29.700 0.061 0.000 1.156 100 E HN 0.694 nan 8.360 nan 0.000 0.412 101 D N 0.060 120.530 120.400 0.116 0.000 2.732 101 D HA 0.516 5.157 4.640 0.002 0.000 0.229 101 D C -0.050 176.316 176.300 0.110 0.000 1.152 101 D CA -0.247 53.820 54.000 0.112 0.000 0.854 101 D CB 2.371 43.252 40.800 0.136 0.000 1.590 101 D HN 0.187 nan 8.370 nan 0.000 0.468 102 S N 0.990 116.747 115.700 0.095 0.000 2.559 102 S HA 0.142 4.613 4.470 0.002 0.000 0.226 102 S C 0.940 175.607 174.600 0.112 0.000 1.000 102 S CA -0.225 58.029 58.200 0.090 0.000 0.948 102 S CB 0.669 63.909 63.200 0.066 0.000 0.870 102 S HN 0.379 nan 8.310 nan 0.000 0.497 103 V N 1.664 121.654 119.914 0.127 0.000 2.908 103 V HA 0.315 4.436 4.120 0.002 0.000 0.240 103 V C 0.856 177.074 176.094 0.207 0.000 1.117 103 V CA 0.123 62.521 62.300 0.164 0.000 1.133 103 V CB -0.109 31.763 31.823 0.081 0.000 0.857 103 V HN 0.519 nan 8.190 nan 0.000 0.478 104 I N -0.741 119.921 120.570 0.154 0.000 3.060 104 I HA 0.511 4.682 4.170 0.002 0.000 0.285 104 I C 0.114 176.340 176.117 0.182 0.000 1.190 104 I CA 0.573 61.977 61.300 0.173 0.000 1.363 104 I CB 0.836 38.933 38.000 0.161 0.000 1.396 104 I HN 0.143 nan 8.210 nan 0.000 0.607 105 S N 3.015 118.814 115.700 0.165 0.000 2.550 105 S HA 0.515 4.986 4.470 0.002 0.000 0.270 105 S C -0.147 174.492 174.600 0.065 0.000 1.145 105 S CA -0.885 57.390 58.200 0.124 0.000 0.852 105 S CB 1.546 64.826 63.200 0.132 0.000 1.119 105 S HN 0.714 nan 8.310 nan 0.000 0.465 106 L N 2.641 123.893 121.223 0.047 0.000 2.653 106 L HA 0.360 4.701 4.340 0.002 0.000 0.231 106 L C 0.310 177.185 176.870 0.007 0.000 1.153 106 L CA -0.020 54.822 54.840 0.003 0.000 0.933 106 L CB -0.196 41.875 42.059 0.020 0.000 1.175 106 L HN 0.718 nan 8.230 nan 0.000 0.473 107 S N -2.037 113.679 115.700 0.026 0.000 2.587 107 S HA 0.772 5.243 4.470 0.002 0.000 0.269 107 S C -0.098 174.520 174.600 0.030 0.000 1.154 107 S CA -0.208 58.005 58.200 0.021 0.000 0.824 107 S CB 1.962 65.172 63.200 0.017 0.000 1.118 107 S HN 0.321 nan 8.310 nan 0.000 0.462 108 G N 1.285 110.098 108.800 0.022 0.000 2.645 108 G HA2 -0.192 3.769 3.960 0.002 0.000 0.239 108 G HA3 -0.192 3.769 3.960 0.002 0.000 0.239 108 G C 0.028 174.957 174.900 0.047 0.000 1.331 108 G CA 0.436 45.547 45.100 0.017 0.000 0.890 108 G HN 0.827 nan 8.290 nan 0.000 0.572 109 D N -0.190 120.226 120.400 0.027 0.000 2.269 109 D HA -0.032 4.609 4.640 0.002 0.000 0.208 109 D C 1.508 177.977 176.300 0.282 0.000 0.963 109 D CA 1.192 55.249 54.000 0.094 0.000 0.864 109 D CB -0.046 40.770 40.800 0.027 0.000 0.936 109 D HN 0.597 nan 8.370 nan 0.000 0.505 110 H N -0.604 118.528 119.070 0.104 0.000 2.537 110 H HA 0.141 4.698 4.556 0.002 0.000 0.295 110 H C 0.460 175.923 175.328 0.225 0.000 1.054 110 H CA -0.869 55.283 56.048 0.174 0.000 1.156 110 H CB 0.350 30.166 29.762 0.090 0.000 1.468 110 H HN -0.003 nan 8.280 nan 0.000 0.551 111 C N 2.362 121.807 119.300 0.242 0.000 2.633 111 C HA 0.009 4.470 4.460 0.002 0.000 0.415 111 C C 2.002 176.958 174.990 -0.057 0.000 1.393 111 C CA -0.095 58.969 59.018 0.077 0.000 1.700 111 C CB -1.371 26.384 27.740 0.024 0.000 2.541 111 C HN 0.705 nan 8.230 nan 0.000 0.603 112 I N 4.374 124.858 120.570 -0.144 0.000 4.018 112 I HA 0.371 4.542 4.170 0.002 0.000 0.337 112 I C 0.491 176.404 176.117 -0.340 0.000 1.327 112 I CA -0.177 60.930 61.300 -0.321 0.000 1.100 112 I CB -0.307 37.532 38.000 -0.269 0.000 1.025 112 I HN 0.460 nan 8.210 nan 0.000 0.396 113 I N 3.570 123.985 120.570 -0.259 0.000 2.683 113 I HA 0.139 4.310 4.170 0.002 0.000 0.286 113 I C 1.510 177.511 176.117 -0.194 0.000 1.175 113 I CA 1.479 62.645 61.300 -0.222 0.000 1.429 113 I CB 0.534 38.444 38.000 -0.149 0.000 1.371 113 I HN 0.570 nan 8.210 nan 0.000 0.569 114 G N 5.066 113.765 108.800 -0.168 0.000 2.176 114 G HA2 -0.229 3.732 3.960 0.002 0.000 0.253 114 G HA3 -0.229 3.732 3.960 0.002 0.000 0.253 114 G C 0.431 175.246 174.900 -0.142 0.000 0.979 114 G CA -0.303 44.722 45.100 -0.124 0.000 0.641 114 G HN 0.602 nan 8.290 nan 0.000 0.530 115 R N -0.303 120.066 120.500 -0.217 0.000 2.606 115 R HA 0.664 5.005 4.340 0.002 0.000 0.249 115 R C -0.497 175.716 176.300 -0.145 0.000 1.127 115 R CA -0.258 55.705 56.100 -0.228 0.000 1.133 115 R CB 0.558 30.608 30.300 -0.416 0.000 1.243 115 R HN 0.118 nan 8.270 nan 0.000 0.558 116 T N 1.670 116.172 114.554 -0.087 0.000 2.779 116 T HA 0.287 4.638 4.350 0.002 0.000 0.280 116 T C -0.762 173.926 174.700 -0.019 0.000 0.987 116 T CA -0.584 61.493 62.100 -0.038 0.000 0.966 116 T CB 1.007 69.874 68.868 -0.001 0.000 0.933 116 T HN 0.140 nan 8.240 nan 0.000 0.442 117 L N 5.305 126.508 121.223 -0.034 0.000 2.292 117 L HA 0.682 5.023 4.340 0.002 0.000 0.284 117 L C -0.913 175.927 176.870 -0.051 0.000 1.065 117 L CA -0.111 54.700 54.840 -0.047 0.000 0.806 117 L CB 0.909 42.960 42.059 -0.013 0.000 1.175 117 L HN 0.424 nan 8.230 nan 0.000 0.431 118 V N 5.392 125.272 119.914 -0.057 0.000 2.709 118 V HA 0.530 4.651 4.120 0.002 0.000 0.308 118 V C -0.754 175.341 176.094 0.001 0.000 1.062 118 V CA -0.809 61.429 62.300 -0.103 0.000 0.901 118 V CB 1.996 33.644 31.823 -0.292 0.000 1.003 118 V HN 0.533 nan 8.190 nan 0.000 0.425 119 V N 4.470 124.387 119.914 0.005 0.000 2.495 119 V HA 0.604 4.725 4.120 0.002 0.000 0.298 119 V C -0.562 175.525 176.094 -0.012 0.000 1.031 119 V CA -0.197 62.187 62.300 0.141 0.000 0.871 119 V CB 1.513 33.442 31.823 0.177 0.000 0.988 119 V HN 0.927 nan 8.190 nan 0.000 0.432 120 H N 3.601 122.764 119.070 0.156 0.000 2.595 120 H HA 0.306 4.863 4.556 0.002 0.000 0.346 120 H C 0.654 176.132 175.328 0.251 0.000 1.181 120 H CA 0.098 56.251 56.048 0.175 0.000 1.242 120 H CB 2.119 32.001 29.762 0.200 0.000 1.652 120 H HN 0.860 nan 8.280 nan 0.000 0.548 121 E N 1.498 121.902 120.200 0.340 0.000 2.085 121 E HA -0.147 4.204 4.350 0.002 0.000 0.194 121 E C -0.152 176.611 176.600 0.272 0.000 0.994 121 E CA 1.347 57.921 56.400 0.290 0.000 0.801 121 E CB 0.301 30.111 29.700 0.183 0.000 0.743 121 E HN 0.569 nan 8.360 nan 0.000 0.453 122 K N -1.279 119.220 120.400 0.165 0.000 2.197 122 K HA 0.657 4.978 4.320 0.002 0.000 0.247 122 K C -0.899 175.688 176.600 -0.021 0.000 1.077 122 K CA -0.538 55.738 56.287 -0.018 0.000 0.882 122 K CB 0.800 33.300 32.500 0.000 0.000 1.396 122 K HN -0.009 nan 8.250 nan 0.000 0.482 123 A N 1.367 124.148 122.820 -0.066 0.000 2.520 123 A HA 0.030 4.351 4.320 0.002 0.000 0.245 123 A C -0.238 177.374 177.584 0.048 0.000 1.072 123 A CA 0.069 52.096 52.037 -0.017 0.000 0.761 123 A CB -0.234 18.748 19.000 -0.030 0.000 1.004 123 A HN 0.655 nan 8.150 nan 0.000 0.499 124 D N 1.911 122.369 120.400 0.096 0.000 2.371 124 D HA 0.057 4.698 4.640 0.002 0.000 0.256 124 D C 0.473 176.859 176.300 0.142 0.000 1.193 124 D CA -0.018 54.086 54.000 0.172 0.000 0.881 124 D CB 0.858 41.835 40.800 0.295 0.000 1.143 124 D HN 0.572 nan 8.370 nan 0.000 0.473 125 D N 3.791 124.267 120.400 0.127 0.000 2.352 125 D HA -0.092 4.549 4.640 0.002 0.000 0.232 125 D C 1.192 177.556 176.300 0.107 0.000 1.055 125 D CA -0.049 54.007 54.000 0.093 0.000 0.891 125 D CB -0.545 40.292 40.800 0.062 0.000 0.897 125 D HN 0.573 nan 8.370 nan 0.000 0.529 126 L N -1.597 119.729 121.223 0.173 0.000 4.040 126 L HA -0.222 4.119 4.340 0.002 0.000 0.410 126 L C 1.361 178.236 176.870 0.009 0.000 1.187 126 L CA 0.122 55.002 54.840 0.066 0.000 0.956 126 L CB -2.192 39.879 42.059 0.020 0.000 2.022 126 L HN 0.402 nan 8.230 nan 0.000 0.897 127 G N -0.434 108.467 108.800 0.167 0.000 2.155 127 G HA2 -0.333 3.628 3.960 0.002 0.000 0.257 127 G HA3 -0.333 3.628 3.960 0.002 0.000 0.257 127 G C 0.655 175.578 174.900 0.038 0.000 0.983 127 G CA 0.786 45.959 45.100 0.120 0.000 0.676 127 G HN 0.547 nan 8.290 nan 0.000 0.528 128 K N 0.093 120.514 120.400 0.034 0.000 2.440 128 K HA 0.325 4.646 4.320 0.002 0.000 0.206 128 K C 2.084 178.696 176.600 0.020 0.000 1.025 128 K CA 0.291 56.587 56.287 0.016 0.000 1.135 128 K CB 0.793 33.297 32.500 0.007 0.000 0.856 128 K HN 0.256 nan 8.250 nan 0.000 0.502 129 G N 0.984 109.801 108.800 0.029 0.000 2.534 129 G HA2 -0.014 3.947 3.960 0.002 0.000 0.217 129 G HA3 -0.014 3.947 3.960 0.002 0.000 0.217 129 G C 0.964 175.871 174.900 0.013 0.000 1.128 129 G CA 0.551 45.664 45.100 0.022 0.000 0.784 129 G HN 0.412 nan 8.290 nan 0.000 0.542 130 G N -0.129 108.677 108.800 0.010 0.000 2.142 130 G HA2 -0.223 3.738 3.960 0.002 0.000 0.225 130 G HA3 -0.223 3.738 3.960 0.002 0.000 0.225 130 G C -0.054 174.848 174.900 0.003 0.000 1.015 130 G CA 0.259 45.362 45.100 0.005 0.000 0.716 130 G HN 1.056 nan 8.290 nan 0.000 0.508 131 N N -1.966 116.736 118.700 0.003 0.000 3.039 131 N HA 0.398 5.139 4.740 0.002 0.000 0.257 131 N C 0.493 176.001 175.510 -0.003 0.000 1.497 131 N CA -0.441 52.609 53.050 -0.001 0.000 0.861 131 N CB 0.894 39.380 38.487 -0.001 0.000 1.479 131 N HN -0.035 nan 8.380 nan 0.000 0.547 132 E N 0.199 120.394 120.200 -0.007 0.000 2.107 132 E HA -0.205 4.146 4.350 0.002 0.000 0.191 132 E C 1.087 177.675 176.600 -0.020 0.000 0.982 132 E CA 1.231 57.625 56.400 -0.010 0.000 0.809 132 E CB 0.104 29.798 29.700 -0.011 0.000 0.756 132 E HN 0.584 nan 8.360 nan 0.000 0.459 133 E N 0.619 120.804 120.200 -0.025 0.000 2.085 133 E HA -0.180 4.171 4.350 0.002 0.000 0.194 133 E C 1.961 178.524 176.600 -0.061 0.000 0.994 133 E CA 1.423 57.795 56.400 -0.046 0.000 0.801 133 E CB -0.509 29.170 29.700 -0.035 0.000 0.743 133 E HN 0.106 nan 8.360 nan 0.000 0.453 134 S N -0.995 114.688 115.700 -0.027 0.000 2.374 134 S HA -0.200 4.271 4.470 0.002 0.000 0.227 134 S C 1.963 176.579 174.600 0.026 0.000 1.037 134 S CA 2.333 60.533 58.200 -0.000 0.000 1.024 134 S CB -0.769 62.447 63.200 0.027 0.000 0.861 134 S HN 0.610 nan 8.310 nan 0.000 0.456 135 T N -1.671 112.891 114.554 0.014 0.000 3.113 135 T HA 0.147 4.498 4.350 0.002 0.000 0.263 135 T C 1.514 176.234 174.700 0.033 0.000 1.143 135 T CA 1.108 63.227 62.100 0.031 0.000 1.090 135 T CB -0.059 68.815 68.868 0.010 0.000 0.922 135 T HN 0.479 nan 8.240 nan 0.000 0.521 136 K N 1.399 121.770 120.400 -0.048 0.000 2.225 136 K HA 0.080 4.401 4.320 0.002 0.000 0.204 136 K C 2.099 178.478 176.600 -0.368 0.000 1.047 136 K CA 1.137 57.357 56.287 -0.111 0.000 0.970 136 K CB 0.331 32.757 32.500 -0.124 0.000 0.939 136 K HN 0.379 nan 8.250 nan 0.000 0.472 137 T N -4.325 109.927 114.554 -0.504 0.000 3.016 137 T HA 0.266 4.617 4.350 0.002 0.000 0.271 137 T C 1.106 175.335 174.700 -0.785 0.000 0.968 137 T CA 0.344 61.982 62.100 -0.770 0.000 0.891 137 T CB 0.936 69.575 68.868 -0.382 0.000 1.149 137 T HN 0.351 nan 8.240 nan 0.000 0.524 138 G N 2.629 111.066 108.800 -0.605 0.000 2.155 138 G HA2 -0.337 3.624 3.960 0.002 0.000 0.257 138 G HA3 -0.337 3.624 3.960 0.002 0.000 0.257 138 G C 0.404 175.275 174.900 -0.049 0.000 0.983 138 G CA 0.134 45.131 45.100 -0.171 0.000 0.676 138 G HN 0.659 nan 8.290 nan 0.000 0.528 139 N N -2.066 116.582 118.700 -0.086 0.000 2.735 139 N HA -0.259 4.482 4.740 0.002 0.000 0.248 139 N C 1.343 176.852 175.510 -0.001 0.000 1.083 139 N CA 1.510 54.543 53.050 -0.028 0.000 0.703 139 N CB -1.320 37.166 38.487 -0.003 0.000 1.005 139 N HN 1.560 nan 8.380 nan 0.000 0.550 140 A N -0.342 122.464 122.820 -0.022 0.000 2.251 140 A HA 0.477 4.798 4.320 0.002 0.000 0.209 140 A C 1.520 179.161 177.584 0.096 0.000 1.187 140 A CA 1.541 53.583 52.037 0.008 0.000 0.823 140 A CB -0.016 18.932 19.000 -0.087 0.000 0.846 140 A HN 1.173 nan 8.150 nan 0.000 0.486 141 G N -0.384 108.479 108.800 0.106 0.000 2.584 141 G HA2 -0.054 3.907 3.960 0.002 0.000 0.229 141 G HA3 -0.054 3.907 3.960 0.002 0.000 0.229 141 G C 0.309 175.376 174.900 0.278 0.000 1.320 141 G CA 0.104 45.299 45.100 0.158 0.000 0.891 141 G HN 1.643 nan 8.290 nan 0.000 0.573 142 S N -0.454 115.371 115.700 0.210 0.000 2.624 142 S HA 0.640 5.111 4.470 0.002 0.000 0.263 142 S C 0.383 175.074 174.600 0.153 0.000 1.287 142 S CA 0.083 58.385 58.200 0.171 0.000 0.990 142 S CB 1.138 64.394 63.200 0.094 0.000 0.950 142 S HN 0.825 nan 8.310 nan 0.000 0.561 143 R N 1.019 121.526 120.500 0.013 0.000 2.198 143 R HA 0.369 4.710 4.340 0.002 0.000 0.339 143 R C 0.481 176.718 176.300 -0.106 0.000 1.020 143 R CA -0.338 55.652 56.100 -0.184 0.000 0.864 143 R CB 0.498 30.649 30.300 -0.247 0.000 1.105 143 R HN 0.620 nan 8.270 nan 0.000 0.463 144 L N 1.407 122.574 121.223 -0.093 0.000 2.162 144 L HA 0.185 4.526 4.340 0.002 0.000 0.205 144 L C 0.840 177.671 176.870 -0.064 0.000 1.086 144 L CA 0.641 55.449 54.840 -0.052 0.000 0.778 144 L CB 0.009 42.044 42.059 -0.039 0.000 0.928 144 L HN 0.640 nan 8.230 nan 0.000 0.446 145 A N -1.128 121.642 122.820 -0.083 0.000 2.612 145 A HA 0.615 4.936 4.320 0.002 0.000 0.293 145 A C -1.201 176.337 177.584 -0.077 0.000 1.075 145 A CA -0.556 51.442 52.037 -0.065 0.000 0.680 145 A CB 1.227 20.201 19.000 -0.043 0.000 1.279 145 A HN 0.227 nan 8.150 nan 0.000 0.411 146 c N -0.990 117.574 118.600 -0.061 0.000 3.318 146 c HA 1.056 5.627 4.570 0.002 0.000 0.322 146 c C 0.105 174.176 174.090 -0.032 0.000 1.398 146 c CA -0.121 56.172 56.329 -0.059 0.000 1.339 146 c CB 1.224 43.674 42.510 -0.099 0.000 1.668 146 c HN 2.352 nan 8.230 nan 0.000 0.462 147 G N -0.068 108.718 108.800 -0.023 0.000 2.720 147 G HA2 0.628 4.589 3.960 0.002 0.000 0.295 147 G HA3 0.628 4.589 3.960 0.002 0.000 0.295 147 G C -1.571 173.316 174.900 -0.021 0.000 1.437 147 G CA -0.517 44.574 45.100 -0.014 0.000 0.886 147 G HN 1.164 nan 8.290 nan 0.000 0.509 148 V N 1.583 121.481 119.914 -0.027 0.000 2.583 148 V HA 0.295 4.416 4.120 0.002 0.000 0.287 148 V C 0.509 176.569 176.094 -0.057 0.000 1.051 148 V CA -0.348 61.926 62.300 -0.044 0.000 1.010 148 V CB 1.312 33.113 31.823 -0.037 0.000 0.988 148 V HN 0.546 nan 8.190 nan 0.000 0.478 149 I N 4.293 124.799 120.570 -0.108 0.000 2.379 149 I HA 0.445 4.616 4.170 0.002 0.000 0.290 149 I C 0.921 176.955 176.117 -0.139 0.000 1.063 149 I CA 0.504 61.707 61.300 -0.162 0.000 1.351 149 I CB 0.651 38.438 38.000 -0.355 0.000 1.410 149 I HN 0.736 nan 8.210 nan 0.000 0.505 150 G N 6.503 115.250 108.800 -0.089 0.000 2.453 150 G HA2 0.674 4.635 3.960 0.002 0.000 0.323 150 G HA3 0.674 4.635 3.960 0.002 0.000 0.323 150 G C -0.479 174.390 174.900 -0.053 0.000 1.198 150 G CA -0.803 44.259 45.100 -0.063 0.000 0.959 150 G HN 0.472 nan 8.290 nan 0.000 0.482 151 I N 1.176 121.720 120.570 -0.042 0.000 2.618 151 I HA 0.325 4.496 4.170 0.002 0.000 0.284 151 I C 0.919 177.033 176.117 -0.005 0.000 1.146 151 I CA 0.294 61.580 61.300 -0.024 0.000 1.425 151 I CB 1.030 39.019 38.000 -0.020 0.000 1.383 151 I HN 0.506 nan 8.210 nan 0.000 0.562 152 A N 6.187 129.013 122.820 0.011 0.000 2.354 152 A HA 0.488 4.809 4.320 0.002 0.000 0.321 152 A C -0.379 177.223 177.584 0.029 0.000 1.125 152 A CA -0.608 51.441 52.037 0.020 0.000 0.799 152 A CB 1.399 20.415 19.000 0.028 0.000 1.293 152 A HN 0.719 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 4.341 4.340 0.002 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