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 1jf3_1_A DATA FIRST_RESID 1 DATA SEQUENCE GLSAAQRQVV ASTWKDIAGA DNGAGVGKEC LSKFISAHPE MAAVFGFSGA DATA SEQUENCE SDPGVAELGA KVLAQIGVAV SHLGDEGKMV AEMKAVGVRH KGYGNKHIKA DATA SEQUENCE EYFEPLGASL LSAMEHRIGG KMNAAAKDAW AAAYGDISGA LISGLQS 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.956 3.960 -0.006 0.000 0.244 1 G C 0.000 174.875 174.900 -0.041 0.000 0.946 1 G CA 0.000 45.075 45.100 -0.041 0.000 0.502 2 L N 1.080 122.274 121.223 -0.048 0.000 2.346 2 L HA 0.694 5.030 4.340 -0.006 0.000 0.274 2 L C 1.075 177.918 176.870 -0.045 0.000 1.007 2 L CA -0.553 54.256 54.840 -0.052 0.000 0.818 2 L CB 1.955 43.968 42.059 -0.077 0.000 1.284 2 L HN 0.884 nan 8.230 nan 0.000 0.424 3 S N 1.483 117.160 115.700 -0.039 0.000 2.600 3 S HA 0.427 4.894 4.470 -0.006 0.000 0.265 3 S C 1.270 175.848 174.600 -0.037 0.000 1.325 3 S CA -0.012 58.169 58.200 -0.032 0.000 1.002 3 S CB 1.123 64.309 63.200 -0.024 0.000 0.921 3 S HN 0.764 nan 8.310 nan 0.000 0.554 4 A N 1.669 124.472 122.820 -0.029 0.000 1.978 4 A HA 0.114 4.430 4.320 -0.006 0.000 0.220 4 A C 2.345 179.911 177.584 -0.030 0.000 1.170 4 A CA 1.800 53.820 52.037 -0.029 0.000 0.636 4 A CB -1.603 17.386 19.000 -0.020 0.000 0.810 4 A HN 1.337 nan 8.150 nan 0.000 0.448 5 A N -0.885 121.920 122.820 -0.025 0.000 1.929 5 A HA -0.143 4.173 4.320 -0.006 0.000 0.216 5 A C 2.113 179.676 177.584 -0.035 0.000 1.176 5 A CA 1.481 53.504 52.037 -0.022 0.000 0.628 5 A CB -0.438 18.554 19.000 -0.013 0.000 0.816 5 A HN 0.646 nan 8.150 nan 0.000 0.444 6 Q N -0.531 119.240 119.800 -0.048 0.000 2.046 6 Q HA -0.119 4.217 4.340 -0.006 0.000 0.200 6 Q C 2.312 178.239 176.000 -0.122 0.000 0.975 6 Q CA 1.344 57.101 55.803 -0.076 0.000 0.836 6 Q CB -0.185 28.510 28.738 -0.072 0.000 0.896 6 Q HN 0.604 nan 8.270 nan 0.000 0.428 7 R N 0.452 120.886 120.500 -0.109 0.000 2.120 7 R HA -0.145 4.191 4.340 -0.006 0.000 0.234 7 R C 2.313 178.552 176.300 -0.102 0.000 1.123 7 R CA 1.003 57.027 56.100 -0.126 0.000 0.975 7 R CB -0.219 30.028 30.300 -0.089 0.000 0.866 7 R HN 0.284 nan 8.270 nan 0.000 0.446 8 Q N 1.001 120.763 119.800 -0.063 0.000 2.083 8 Q HA -0.086 4.250 4.340 -0.006 0.000 0.198 8 Q C 2.118 178.101 176.000 -0.027 0.000 0.969 8 Q CA 1.332 57.116 55.803 -0.033 0.000 0.838 8 Q CB 0.136 28.863 28.738 -0.017 0.000 0.900 8 Q HN 0.200 nan 8.270 nan 0.000 0.436 9 V N 0.204 120.092 119.914 -0.044 0.000 2.358 9 V HA -0.208 3.908 4.120 -0.006 0.000 0.246 9 V C 2.556 178.619 176.094 -0.051 0.000 1.047 9 V CA 1.324 63.611 62.300 -0.022 0.000 1.035 9 V CB -0.514 31.298 31.823 -0.019 0.000 0.658 9 V HN 0.122 nan 8.190 nan 0.000 0.452 10 V N 0.326 120.103 119.914 -0.229 0.000 2.295 10 V HA -0.275 3.842 4.120 -0.006 0.000 0.246 10 V C 2.717 178.752 176.094 -0.098 0.000 1.049 10 V CA 2.148 64.155 62.300 -0.488 0.000 1.024 10 V CB -1.046 30.303 31.823 -0.790 0.000 0.648 10 V HN 0.565 nan 8.190 nan 0.000 0.447 11 A N -0.960 121.832 122.820 -0.047 0.000 1.933 11 A HA -0.237 4.079 4.320 -0.006 0.000 0.218 11 A C 2.556 180.241 177.584 0.168 0.000 1.175 11 A CA 2.332 54.416 52.037 0.078 0.000 0.628 11 A CB -0.709 18.306 19.000 0.026 0.000 0.814 11 A HN 0.501 nan 8.150 nan 0.000 0.444 12 S N -0.524 115.247 115.700 0.119 0.000 2.357 12 S HA -0.143 4.324 4.470 -0.006 0.000 0.221 12 S C 2.215 176.910 174.600 0.158 0.000 1.031 12 S CA 2.282 60.552 58.200 0.117 0.000 0.982 12 S CB -0.718 62.528 63.200 0.076 0.000 0.853 12 S HN 0.798 nan 8.310 nan 0.000 0.458 13 T N -1.499 113.188 114.554 0.223 0.000 2.995 13 T HA -0.080 4.267 4.350 -0.006 0.000 0.269 13 T C 1.754 176.650 174.700 0.326 0.000 1.091 13 T CA 0.820 63.082 62.100 0.270 0.000 1.128 13 T CB -0.752 68.348 68.868 0.388 0.000 0.891 13 T HN 0.685 nan 8.240 nan 0.000 0.492 14 W N 2.311 123.798 121.300 0.312 0.000 2.342 14 W HA -0.131 4.526 4.660 -0.005 0.000 0.297 14 W C 2.005 178.614 176.519 0.149 0.000 1.213 14 W CA 1.175 58.698 57.345 0.298 0.000 1.251 14 W CB -0.212 29.421 29.460 0.289 0.000 1.136 14 W HN 0.163 nan 8.180 nan 0.000 0.526 15 K N 0.688 121.059 120.400 -0.049 0.000 2.103 15 K HA -0.204 4.113 4.320 -0.006 0.000 0.207 15 K C 1.379 177.860 176.600 -0.199 0.000 1.048 15 K CA 2.001 58.206 56.287 -0.136 0.000 0.930 15 K CB -0.578 31.928 32.500 0.010 0.000 0.716 15 K HN 0.232 nan 8.250 nan 0.000 0.444 16 D N 0.080 120.402 120.400 -0.131 0.000 2.213 16 D HA -0.040 4.596 4.640 -0.006 0.000 0.205 16 D C 2.060 178.236 176.300 -0.206 0.000 0.961 16 D CA 0.586 54.510 54.000 -0.127 0.000 0.853 16 D CB 0.031 40.799 40.800 -0.054 0.000 0.967 16 D HN 0.242 nan 8.370 nan 0.000 0.496 17 I N 1.613 122.014 120.570 -0.282 0.000 2.315 17 I HA -0.203 3.963 4.170 -0.006 0.000 0.248 17 I C 2.581 178.361 176.117 -0.562 0.000 1.117 17 I CA 0.711 61.791 61.300 -0.367 0.000 1.404 17 I CB -0.146 37.670 38.000 -0.308 0.000 1.071 17 I HN -0.103 nan 8.210 nan 0.000 0.419 18 A N 0.623 122.896 122.820 -0.911 0.000 1.933 18 A HA 0.040 4.356 4.320 -0.006 0.000 0.218 18 A C 1.925 179.300 177.584 -0.347 0.000 1.175 18 A CA 1.462 53.037 52.037 -0.771 0.000 0.628 18 A CB -1.150 17.371 19.000 -0.799 0.000 0.814 18 A HN 0.532 nan 8.150 nan 0.000 0.444 19 G N -1.291 107.344 108.800 -0.277 0.000 2.634 19 G HA2 -0.058 3.898 3.960 -0.006 0.000 0.309 19 G HA3 -0.058 3.898 3.960 -0.006 0.000 0.309 19 G C 1.111 175.942 174.900 -0.115 0.000 1.265 19 G CA 1.396 46.401 45.100 -0.159 0.000 0.998 19 G HN 1.653 nan 8.290 nan 0.000 0.551 20 A N 0.030 122.802 122.820 -0.079 0.000 2.390 20 A HA 0.492 4.809 4.320 -0.006 0.000 0.232 20 A C 1.289 178.850 177.584 -0.037 0.000 1.233 20 A CA 1.475 53.481 52.037 -0.050 0.000 0.907 20 A CB 0.124 19.102 19.000 -0.037 0.000 0.967 20 A HN 1.092 nan 8.150 nan 0.000 0.512 21 D N -1.663 118.710 120.400 -0.046 0.000 2.571 21 D HA 0.011 4.647 4.640 -0.006 0.000 0.239 21 D C 0.167 176.464 176.300 -0.006 0.000 1.267 21 D CA -0.258 53.729 54.000 -0.022 0.000 0.823 21 D CB -1.518 39.268 40.800 -0.023 0.000 1.056 21 D HN 0.316 nan 8.370 nan 0.000 0.494 22 N N 0.786 119.478 118.700 -0.014 0.000 2.721 22 N HA -0.250 4.487 4.740 -0.006 0.000 0.249 22 N C 0.949 176.497 175.510 0.064 0.000 1.072 22 N CA 0.514 53.590 53.050 0.044 0.000 0.710 22 N CB -1.195 37.356 38.487 0.107 0.000 0.993 22 N HN 0.575 nan 8.380 nan 0.000 0.547 23 G N -1.637 107.119 108.800 -0.074 0.000 2.168 23 G HA2 -0.332 3.624 3.960 -0.006 0.000 0.263 23 G HA3 -0.332 3.624 3.960 -0.006 0.000 0.263 23 G C 1.028 175.941 174.900 0.021 0.000 0.977 23 G CA 1.178 46.243 45.100 -0.057 0.000 0.659 23 G HN 0.988 nan 8.290 nan 0.000 0.533 24 A N 0.121 122.955 122.820 0.023 0.000 1.917 24 A HA 0.175 4.491 4.320 -0.006 0.000 0.219 24 A C 2.859 180.444 177.584 0.002 0.000 1.182 24 A CA 2.453 54.504 52.037 0.024 0.000 0.633 24 A CB -1.080 17.929 19.000 0.015 0.000 0.819 24 A HN 1.664 nan 8.150 nan 0.000 0.448 25 G N -0.830 107.961 108.800 -0.015 0.000 2.422 25 G HA2 -0.103 3.853 3.960 -0.006 0.000 0.218 25 G HA3 -0.103 3.853 3.960 -0.006 0.000 0.218 25 G C 1.483 176.369 174.900 -0.024 0.000 1.146 25 G CA 1.203 46.291 45.100 -0.022 0.000 0.769 25 G HN 0.350 nan 8.290 nan 0.000 0.547 26 V N 1.396 121.296 119.914 -0.024 0.000 2.427 26 V HA -0.052 4.065 4.120 -0.006 0.000 0.248 26 V C 3.079 179.161 176.094 -0.019 0.000 1.051 26 V CA 1.932 64.214 62.300 -0.029 0.000 1.048 26 V CB -0.830 30.968 31.823 -0.042 0.000 0.666 26 V HN 0.440 nan 8.190 nan 0.000 0.456 27 G N -0.659 108.145 108.800 0.007 0.000 2.408 27 G HA2 -0.252 3.704 3.960 -0.006 0.000 0.217 27 G HA3 -0.252 3.704 3.960 -0.006 0.000 0.217 27 G C 1.638 176.534 174.900 -0.006 0.000 1.150 27 G CA 0.905 46.018 45.100 0.021 0.000 0.776 27 G HN 0.466 nan 8.290 nan 0.000 0.542 28 K N 0.439 120.823 120.400 -0.025 0.000 2.002 28 K HA -0.108 4.209 4.320 -0.006 0.000 0.209 28 K C 2.335 178.897 176.600 -0.063 0.000 1.048 28 K CA 1.596 57.850 56.287 -0.054 0.000 0.930 28 K CB -0.280 32.186 32.500 -0.057 0.000 0.714 28 K HN 0.392 nan 8.250 nan 0.000 0.438 29 E N 0.323 120.483 120.200 -0.066 0.000 2.085 29 E HA -0.244 4.102 4.350 -0.006 0.000 0.194 29 E C 2.175 178.737 176.600 -0.063 0.000 0.994 29 E CA 1.401 57.747 56.400 -0.089 0.000 0.801 29 E CB -0.180 29.443 29.700 -0.129 0.000 0.743 29 E HN 0.482 nan 8.360 nan 0.000 0.453 30 C N 0.252 119.525 119.300 -0.046 0.000 2.413 30 C HA -0.170 4.287 4.460 -0.006 0.000 0.278 30 C C 2.573 177.581 174.990 0.029 0.000 1.224 30 C CA 0.969 59.971 59.018 -0.026 0.000 1.732 30 C CB -1.113 26.603 27.740 -0.039 0.000 2.050 30 C HN 0.493 nan 8.230 nan 0.000 0.463 31 L N 1.119 122.353 121.223 0.019 0.000 2.093 31 L HA -0.036 4.300 4.340 -0.006 0.000 0.208 31 L C 2.935 179.811 176.870 0.011 0.000 1.085 31 L CA 2.191 57.051 54.840 0.034 0.000 0.755 31 L CB -1.123 40.906 42.059 -0.050 0.000 0.904 31 L HN 0.561 nan 8.230 nan 0.000 0.435 32 S N -0.864 114.814 115.700 -0.036 0.000 2.343 32 S HA -0.196 4.270 4.470 -0.006 0.000 0.219 32 S C 2.150 176.739 174.600 -0.019 0.000 1.033 32 S CA 1.230 59.395 58.200 -0.058 0.000 1.014 32 S CB -0.057 63.096 63.200 -0.079 0.000 0.915 32 S HN 0.285 nan 8.310 nan 0.000 0.435 33 K N 0.390 120.793 120.400 0.004 0.000 2.097 33 K HA -0.067 4.250 4.320 -0.006 0.000 0.206 33 K C 1.848 178.521 176.600 0.121 0.000 1.049 33 K CA 1.037 57.340 56.287 0.027 0.000 0.933 33 K CB -0.890 31.617 32.500 0.011 0.000 0.717 33 K HN 0.527 nan 8.250 nan 0.000 0.442 34 F N 1.960 121.918 119.950 0.014 0.000 2.102 34 F HA -0.130 4.393 4.527 -0.007 0.000 0.298 34 F C 2.064 177.946 175.800 0.136 0.000 1.105 34 F CA 1.133 59.197 58.000 0.108 0.000 1.239 34 F CB -0.402 38.638 39.000 0.066 0.000 0.991 34 F HN -0.134 nan 8.300 nan 0.000 0.474 35 I N -0.756 119.756 120.570 -0.097 0.000 2.439 35 I HA -0.255 3.911 4.170 -0.006 0.000 0.251 35 I C 2.388 178.428 176.117 -0.128 0.000 1.139 35 I CA 1.123 62.302 61.300 -0.202 0.000 1.438 35 I CB -0.635 37.291 38.000 -0.123 0.000 1.085 35 I HN 0.036 nan 8.210 nan 0.000 0.427 36 S N 1.001 116.653 115.700 -0.081 0.000 2.370 36 S HA -0.197 4.269 4.470 -0.006 0.000 0.226 36 S C 2.247 176.778 174.600 -0.115 0.000 1.033 36 S CA 1.526 59.678 58.200 -0.081 0.000 1.011 36 S CB -0.367 62.796 63.200 -0.062 0.000 0.852 36 S HN 0.559 nan 8.310 nan 0.000 0.457 37 A N 0.939 123.674 122.820 -0.140 0.000 1.968 37 A HA -0.025 4.292 4.320 -0.006 0.000 0.217 37 A C 0.771 178.052 177.584 -0.505 0.000 1.169 37 A CA 0.809 52.671 52.037 -0.292 0.000 0.638 37 A CB -0.211 18.617 19.000 -0.287 0.000 0.812 37 A HN 0.569 nan 8.150 nan 0.000 0.446 38 H N -0.756 118.194 119.070 -0.200 0.000 2.423 38 H HA 0.190 4.743 4.556 -0.005 0.000 0.237 38 H C -2.063 173.115 175.328 -0.250 0.000 1.391 38 H CA -1.530 54.369 56.048 -0.248 0.000 1.453 38 H CB 0.799 30.314 29.762 -0.411 0.000 1.484 38 H HN 0.334 nan 8.280 nan 0.000 0.505 39 P HA -0.202 nan 4.420 nan 0.000 0.218 39 P C 1.421 178.681 177.300 -0.066 0.000 1.148 39 P CA 1.176 64.230 63.100 -0.077 0.000 0.822 39 P CB 0.454 32.118 31.700 -0.060 0.000 0.784 40 E N -0.437 119.723 120.200 -0.065 0.000 2.409 40 E HA -0.118 4.228 4.350 -0.006 0.000 0.198 40 E C 1.586 178.120 176.600 -0.109 0.000 1.024 40 E CA 0.815 57.177 56.400 -0.064 0.000 0.861 40 E CB -0.863 28.809 29.700 -0.046 0.000 0.788 40 E HN 0.197 nan 8.360 nan 0.000 0.521 41 M N 0.705 120.206 119.600 -0.165 0.000 2.419 41 M HA 0.143 4.619 4.480 -0.006 0.000 0.264 41 M C 2.217 178.537 176.300 0.034 0.000 1.082 41 M CA 0.981 56.165 55.300 -0.192 0.000 1.119 41 M CB -0.948 31.418 32.600 -0.391 0.000 1.398 41 M HN 0.245 nan 8.290 nan 0.000 0.453 42 A N 0.578 123.416 122.820 0.029 0.000 1.908 42 A HA -0.078 4.238 4.320 -0.006 0.000 0.218 42 A C 2.402 180.037 177.584 0.085 0.000 1.181 42 A CA 2.149 54.248 52.037 0.105 0.000 0.627 42 A CB -0.819 18.223 19.000 0.070 0.000 0.818 42 A HN 0.469 nan 8.150 nan 0.000 0.445 43 A N -0.743 122.093 122.820 0.027 0.000 2.015 43 A HA 0.090 4.406 4.320 -0.006 0.000 0.219 43 A C 2.165 179.735 177.584 -0.022 0.000 1.163 43 A CA 1.592 53.634 52.037 0.007 0.000 0.646 43 A CB -0.681 18.322 19.000 0.004 0.000 0.806 43 A HN 0.382 nan 8.150 nan 0.000 0.448 44 V N -0.846 119.031 119.914 -0.062 0.000 2.307 44 V HA -0.099 4.018 4.120 -0.006 0.000 0.245 44 V C 1.277 177.233 176.094 -0.231 0.000 1.045 44 V CA 0.871 63.083 62.300 -0.146 0.000 1.024 44 V CB -0.923 30.717 31.823 -0.305 0.000 0.651 44 V HN 0.453 nan 8.190 nan 0.000 0.449 45 F N 0.382 120.168 119.950 -0.275 0.000 2.440 45 F HA 0.478 5.002 4.527 -0.004 0.000 0.323 45 F C 1.472 176.936 175.800 -0.560 0.000 1.192 45 F CA 0.334 58.004 58.000 -0.551 0.000 1.252 45 F CB 0.149 38.567 39.000 -0.970 0.000 1.214 45 F HN 0.011 nan 8.300 nan 0.000 0.578 46 G N 1.483 110.030 108.800 -0.420 0.000 3.574 46 G HA2 0.243 4.199 3.960 -0.006 0.000 0.262 46 G HA3 0.243 4.199 3.960 -0.006 0.000 0.262 46 G C -0.688 174.221 174.900 0.015 0.000 1.231 46 G CA -0.046 44.962 45.100 -0.154 0.000 1.608 46 G HN 0.167 nan 8.290 nan 0.000 0.628 47 F N -0.124 119.869 119.950 0.072 0.000 2.483 47 F HA 0.366 4.890 4.527 -0.005 0.000 0.329 47 F C 1.586 177.387 175.800 0.001 0.000 1.064 47 F CA -1.870 56.139 58.000 0.015 0.000 0.986 47 F CB 1.707 40.689 39.000 -0.030 0.000 1.218 47 F HN 0.111 nan 8.300 nan 0.000 0.484 48 S N -0.362 115.456 115.700 0.196 0.000 2.436 48 S HA 0.462 4.928 4.470 -0.006 0.000 0.228 48 S C 0.751 175.387 174.600 0.060 0.000 1.014 48 S CA 0.610 58.863 58.200 0.088 0.000 0.950 48 S CB -0.312 62.914 63.200 0.043 0.000 0.784 48 S HN 1.120 nan 8.310 nan 0.000 0.504 49 G N -0.454 108.383 108.800 0.062 0.000 2.323 49 G HA2 0.505 4.461 3.960 -0.006 0.000 0.291 49 G HA3 0.505 4.461 3.960 -0.006 0.000 0.291 49 G C 0.345 175.224 174.900 -0.035 0.000 1.278 49 G CA -0.206 44.902 45.100 0.013 0.000 0.860 49 G HN 0.579 nan 8.290 nan 0.000 0.504 50 A N -0.497 122.285 122.820 -0.063 0.000 2.067 50 A HA 0.302 4.618 4.320 -0.006 0.000 0.219 50 A C 2.186 179.687 177.584 -0.138 0.000 1.158 50 A CA 2.588 54.564 52.037 -0.102 0.000 0.661 50 A CB -0.356 18.595 19.000 -0.081 0.000 0.801 50 A HN 0.972 nan 8.150 nan 0.000 0.452 51 S N -0.026 115.603 115.700 -0.118 0.000 2.548 51 S HA 0.022 4.488 4.470 -0.006 0.000 0.215 51 S C 0.513 175.020 174.600 -0.155 0.000 0.976 51 S CA -0.398 57.729 58.200 -0.122 0.000 0.908 51 S CB -0.180 62.970 63.200 -0.083 0.000 0.781 51 S HN 0.656 nan 8.310 nan 0.000 0.519 52 D N 3.060 123.343 120.400 -0.196 0.000 2.533 52 D HA -0.018 4.618 4.640 -0.006 0.000 0.236 52 D C -1.410 174.702 176.300 -0.312 0.000 1.137 52 D CA -1.133 52.726 54.000 -0.236 0.000 0.867 52 D CB 1.133 41.765 40.800 -0.280 0.000 1.170 52 D HN 0.087 nan 8.370 nan 0.000 0.474 53 P HA -0.113 nan 4.420 nan 0.000 0.221 53 P C 1.254 178.398 177.300 -0.259 0.000 1.145 53 P CA 0.884 63.868 63.100 -0.195 0.000 0.795 53 P CB 0.058 31.689 31.700 -0.115 0.000 0.775 54 G N 0.238 108.810 108.800 -0.380 0.000 2.448 54 G HA2 -0.167 3.789 3.960 -0.006 0.000 0.219 54 G HA3 -0.167 3.789 3.960 -0.006 0.000 0.219 54 G C 1.640 176.144 174.900 -0.660 0.000 1.127 54 G CA 0.370 45.219 45.100 -0.418 0.000 0.766 54 G HN 0.177 nan 8.290 nan 0.000 0.552 55 V N 1.567 120.911 119.914 -0.951 0.000 2.237 55 V HA -0.170 3.947 4.120 -0.006 0.000 0.245 55 V C 3.330 179.262 176.094 -0.270 0.000 1.046 55 V CA 2.128 64.039 62.300 -0.649 0.000 1.007 55 V CB -0.985 30.509 31.823 -0.549 0.000 0.638 55 V HN 0.454 nan 8.190 nan 0.000 0.445 56 A N -0.681 122.008 122.820 -0.219 0.000 1.940 56 A HA -0.301 4.015 4.320 -0.006 0.000 0.219 56 A C 2.281 179.822 177.584 -0.071 0.000 1.176 56 A CA 2.227 54.193 52.037 -0.118 0.000 0.631 56 A CB -0.533 18.404 19.000 -0.105 0.000 0.814 56 A HN 0.658 nan 8.150 nan 0.000 0.446 57 E N -0.795 119.359 120.200 -0.077 0.000 2.047 57 E HA -0.169 4.178 4.350 -0.006 0.000 0.191 57 E C 1.923 178.538 176.600 0.024 0.000 0.987 57 E CA 1.253 57.639 56.400 -0.023 0.000 0.799 57 E CB -0.185 29.501 29.700 -0.024 0.000 0.752 57 E HN 0.442 nan 8.360 nan 0.000 0.449 58 L N 0.538 121.794 121.223 0.054 0.000 2.093 58 L HA 0.028 4.364 4.340 -0.006 0.000 0.208 58 L C 2.153 179.093 176.870 0.115 0.000 1.085 58 L CA 2.223 57.144 54.840 0.135 0.000 0.755 58 L CB -0.870 41.367 42.059 0.297 0.000 0.904 58 L HN 0.206 nan 8.230 nan 0.000 0.435 59 G N -0.886 107.951 108.800 0.061 0.000 2.442 59 G HA2 -0.284 3.672 3.960 -0.006 0.000 0.219 59 G HA3 -0.284 3.672 3.960 -0.006 0.000 0.219 59 G C 1.592 176.533 174.900 0.070 0.000 1.141 59 G CA 0.856 45.989 45.100 0.055 0.000 0.763 59 G HN 0.633 nan 8.290 nan 0.000 0.554 60 A N 0.793 123.646 122.820 0.055 0.000 1.898 60 A HA 0.036 4.352 4.320 -0.006 0.000 0.216 60 A C 2.312 179.953 177.584 0.094 0.000 1.181 60 A CA 1.873 53.950 52.037 0.067 0.000 0.620 60 A CB -0.295 18.732 19.000 0.045 0.000 0.819 60 A HN 0.387 nan 8.150 nan 0.000 0.442 61 K N -0.421 120.036 120.400 0.096 0.000 2.148 61 K HA -0.003 4.313 4.320 -0.006 0.000 0.204 61 K C 1.817 178.499 176.600 0.137 0.000 1.050 61 K CA 1.137 57.490 56.287 0.110 0.000 0.942 61 K CB -0.266 32.296 32.500 0.102 0.000 0.724 61 K HN 0.290 nan 8.250 nan 0.000 0.446 62 V N 1.726 121.733 119.914 0.155 0.000 2.295 62 V HA -0.225 3.892 4.120 -0.006 0.000 0.246 62 V C 2.171 178.361 176.094 0.160 0.000 1.049 62 V CA 1.429 63.835 62.300 0.177 0.000 1.024 62 V CB -0.303 31.637 31.823 0.195 0.000 0.648 62 V HN 0.314 nan 8.190 nan 0.000 0.447 63 L N -0.127 121.196 121.223 0.166 0.000 2.156 63 L HA -0.058 4.278 4.340 -0.006 0.000 0.208 63 L C 2.638 179.658 176.870 0.250 0.000 1.095 63 L CA 2.068 57.043 54.840 0.226 0.000 0.770 63 L CB -1.450 40.750 42.059 0.237 0.000 0.914 63 L HN 0.403 nan 8.230 nan 0.000 0.439 64 A N -0.731 122.203 122.820 0.190 0.000 1.969 64 A HA -0.244 4.073 4.320 -0.006 0.000 0.218 64 A C 2.194 179.826 177.584 0.079 0.000 1.169 64 A CA 1.456 53.591 52.037 0.164 0.000 0.635 64 A CB -0.321 18.755 19.000 0.127 0.000 0.810 64 A HN 0.384 nan 8.150 nan 0.000 0.445 65 Q N 0.085 119.927 119.800 0.070 0.000 2.123 65 Q HA 0.003 4.339 4.340 -0.006 0.000 0.199 65 Q C 1.695 177.668 176.000 -0.045 0.000 0.966 65 Q CA 1.529 57.351 55.803 0.031 0.000 0.845 65 Q CB -0.443 28.345 28.738 0.082 0.000 0.907 65 Q HN 0.682 nan 8.270 nan 0.000 0.439 66 I N -0.401 120.136 120.570 -0.055 0.000 2.286 66 I HA -0.185 3.981 4.170 -0.006 0.000 0.248 66 I C 2.069 177.891 176.117 -0.493 0.000 1.115 66 I CA 1.087 62.292 61.300 -0.158 0.000 1.392 66 I CB -0.612 37.366 38.000 -0.036 0.000 1.065 66 I HN 0.383 nan 8.210 nan 0.000 0.418 67 G N 0.458 108.858 108.800 -0.667 0.000 2.442 67 G HA2 -0.203 3.754 3.960 -0.006 0.000 0.219 67 G HA3 -0.203 3.754 3.960 -0.006 0.000 0.219 67 G C 1.693 176.330 174.900 -0.437 0.000 1.141 67 G CA 0.960 45.569 45.100 -0.819 0.000 0.763 67 G HN 0.257 nan 8.290 nan 0.000 0.554 68 V N 1.389 121.139 119.914 -0.274 0.000 2.307 68 V HA -0.086 4.031 4.120 -0.006 0.000 0.245 68 V C 3.314 179.151 176.094 -0.428 0.000 1.045 68 V CA 1.929 64.039 62.300 -0.317 0.000 1.024 68 V CB -0.813 30.909 31.823 -0.168 0.000 0.651 68 V HN 0.474 nan 8.190 nan 0.000 0.449 69 A N -0.229 122.431 122.820 -0.266 0.000 1.940 69 A HA -0.170 4.146 4.320 -0.006 0.000 0.219 69 A C 2.385 179.841 177.584 -0.215 0.000 1.176 69 A CA 2.082 54.011 52.037 -0.179 0.000 0.631 69 A CB -0.687 18.244 19.000 -0.116 0.000 0.814 69 A HN 0.338 nan 8.150 nan 0.000 0.446 70 V N 0.935 120.656 119.914 -0.321 0.000 2.407 70 V HA -0.213 3.903 4.120 -0.006 0.000 0.248 70 V C 2.861 178.816 176.094 -0.231 0.000 1.055 70 V CA 2.257 64.366 62.300 -0.317 0.000 1.049 70 V CB -0.727 30.790 31.823 -0.511 0.000 0.662 70 V HN 0.820 nan 8.190 nan 0.000 0.455 71 S N -1.027 114.505 115.700 -0.281 0.000 2.555 71 S HA -0.127 4.339 4.470 -0.006 0.000 0.230 71 S C 1.329 175.904 174.600 -0.041 0.000 0.978 71 S CA 1.021 59.113 58.200 -0.180 0.000 0.934 71 S CB -0.595 62.466 63.200 -0.231 0.000 0.766 71 S HN 0.828 nan 8.310 nan 0.000 0.533 72 H N -0.217 118.811 119.070 -0.071 0.000 2.784 72 H HA 0.421 4.974 4.556 -0.006 0.000 0.273 72 H C 1.245 176.532 175.328 -0.068 0.000 1.112 72 H CA -0.308 55.705 56.048 -0.059 0.000 1.162 72 H CB 0.239 29.968 29.762 -0.054 0.000 1.586 72 H HN 0.245 nan 8.280 nan 0.000 0.548 73 L N 0.230 121.460 121.223 0.010 0.000 2.127 73 L HA -0.097 4.239 4.340 -0.006 0.000 0.211 73 L C 2.584 179.437 176.870 -0.029 0.000 1.089 73 L CA 1.284 56.102 54.840 -0.037 0.000 0.757 73 L CB -0.260 41.745 42.059 -0.090 0.000 0.899 73 L HN 0.428 nan 8.230 nan 0.000 0.434 74 G N -1.408 107.384 108.800 -0.014 0.000 2.509 74 G HA2 -0.197 3.759 3.960 -0.006 0.000 0.218 74 G HA3 -0.197 3.759 3.960 -0.006 0.000 0.218 74 G C 0.342 175.231 174.900 -0.018 0.000 1.124 74 G CA 0.259 45.350 45.100 -0.016 0.000 0.776 74 G HN 0.250 nan 8.290 nan 0.000 0.547 75 D N -0.430 119.959 120.400 -0.017 0.000 2.446 75 D HA 0.168 4.805 4.640 -0.006 0.000 0.251 75 D C 0.978 177.258 176.300 -0.034 0.000 1.137 75 D CA -0.542 53.438 54.000 -0.033 0.000 0.890 75 D CB 1.084 41.852 40.800 -0.054 0.000 1.071 75 D HN 0.227 nan 8.370 nan 0.000 0.528 76 E N 2.143 122.322 120.200 -0.036 0.000 2.051 76 E HA -0.140 4.207 4.350 -0.006 0.000 0.192 76 E C 1.735 178.309 176.600 -0.042 0.000 0.991 76 E CA 1.345 57.722 56.400 -0.039 0.000 0.799 76 E CB 0.005 29.680 29.700 -0.041 0.000 0.748 76 E HN 0.601 nan 8.360 nan 0.000 0.449 77 G N 1.274 110.048 108.800 -0.045 0.000 2.450 77 G HA2 -0.314 3.643 3.960 -0.006 0.000 0.220 77 G HA3 -0.314 3.643 3.960 -0.006 0.000 0.220 77 G C 1.560 176.428 174.900 -0.052 0.000 1.130 77 G CA 0.971 46.042 45.100 -0.047 0.000 0.760 77 G HN 0.219 nan 8.290 nan 0.000 0.557 78 K N -0.509 119.853 120.400 -0.064 0.000 2.001 78 K HA -0.004 4.313 4.320 -0.006 0.000 0.208 78 K C 2.440 179.009 176.600 -0.050 0.000 1.048 78 K CA 1.144 57.377 56.287 -0.090 0.000 0.932 78 K CB -0.240 32.161 32.500 -0.166 0.000 0.715 78 K HN 0.217 nan 8.250 nan 0.000 0.437 79 M N 1.167 120.758 119.600 -0.015 0.000 2.117 79 M HA -0.132 4.345 4.480 -0.006 0.000 0.262 79 M C 1.913 178.203 176.300 -0.017 0.000 1.065 79 M CA 1.492 56.806 55.300 0.022 0.000 1.114 79 M CB -0.343 32.265 32.600 0.014 0.000 1.361 79 M HN 0.068 nan 8.290 nan 0.000 0.408 80 V N 0.976 120.867 119.914 -0.039 0.000 2.343 80 V HA -0.232 3.884 4.120 -0.006 0.000 0.247 80 V C 2.762 178.826 176.094 -0.049 0.000 1.051 80 V CA 1.801 64.068 62.300 -0.055 0.000 1.036 80 V CB -1.525 30.262 31.823 -0.059 0.000 0.654 80 V HN 0.610 nan 8.190 nan 0.000 0.451 81 A N 0.779 123.574 122.820 -0.041 0.000 1.902 81 A HA -0.257 4.059 4.320 -0.006 0.000 0.217 81 A C 2.240 179.810 177.584 -0.024 0.000 1.181 81 A CA 1.942 53.957 52.037 -0.037 0.000 0.623 81 A CB -0.470 18.507 19.000 -0.038 0.000 0.818 81 A HN 0.794 nan 8.150 nan 0.000 0.443 82 E N -1.374 118.821 120.200 -0.009 0.000 2.158 82 E HA -0.127 4.220 4.350 -0.006 0.000 0.191 82 E C 1.679 178.281 176.600 0.004 0.000 0.982 82 E CA 1.046 57.453 56.400 0.012 0.000 0.823 82 E CB -0.321 29.410 29.700 0.052 0.000 0.766 82 E HN 0.420 nan 8.360 nan 0.000 0.468 83 M N 1.188 120.777 119.600 -0.019 0.000 2.319 83 M HA 0.031 4.508 4.480 -0.006 0.000 0.265 83 M C 1.903 178.161 176.300 -0.069 0.000 1.068 83 M CA 1.150 56.423 55.300 -0.046 0.000 1.118 83 M CB -0.467 32.086 32.600 -0.077 0.000 1.395 83 M HN 0.079 nan 8.290 nan 0.000 0.435 84 K N 0.160 120.521 120.400 -0.066 0.000 2.057 84 K HA -0.052 4.264 4.320 -0.006 0.000 0.207 84 K C 2.077 178.648 176.600 -0.049 0.000 1.049 84 K CA 1.440 57.684 56.287 -0.072 0.000 0.931 84 K CB -0.145 32.318 32.500 -0.063 0.000 0.714 84 K HN 0.274 nan 8.250 nan 0.000 0.440 85 A N 0.967 123.772 122.820 -0.025 0.000 1.902 85 A HA -0.128 4.189 4.320 -0.006 0.000 0.217 85 A C 2.324 179.919 177.584 0.019 0.000 1.181 85 A CA 1.399 53.433 52.037 -0.005 0.000 0.623 85 A CB -0.642 18.363 19.000 0.007 0.000 0.818 85 A HN 0.077 nan 8.150 nan 0.000 0.443 86 V N -0.057 119.879 119.914 0.036 0.000 2.332 86 V HA -0.208 3.908 4.120 -0.006 0.000 0.248 86 V C 2.803 178.966 176.094 0.115 0.000 1.055 86 V CA 2.016 64.381 62.300 0.108 0.000 1.038 86 V CB -1.440 30.439 31.823 0.092 0.000 0.651 86 V HN 0.619 nan 8.190 nan 0.000 0.450 87 G N -0.390 108.386 108.800 -0.040 0.000 2.418 87 G HA2 -0.194 3.762 3.960 -0.006 0.000 0.217 87 G HA3 -0.194 3.762 3.960 -0.006 0.000 0.217 87 G C 1.668 176.546 174.900 -0.036 0.000 1.158 87 G CA 1.148 46.185 45.100 -0.105 0.000 0.771 87 G HN 0.386 nan 8.290 nan 0.000 0.545 88 V N 0.783 120.672 119.914 -0.042 0.000 2.407 88 V HA -0.179 3.937 4.120 -0.006 0.000 0.248 88 V C 2.918 178.950 176.094 -0.102 0.000 1.055 88 V CA 1.930 64.195 62.300 -0.058 0.000 1.049 88 V CB -0.450 31.344 31.823 -0.047 0.000 0.662 88 V HN 0.339 nan 8.190 nan 0.000 0.455 89 R N -0.767 119.661 120.500 -0.120 0.000 2.120 89 R HA -0.147 4.190 4.340 -0.006 0.000 0.234 89 R C 2.151 177.951 176.300 -0.834 0.000 1.123 89 R CA 1.391 57.280 56.100 -0.353 0.000 0.975 89 R CB -0.451 29.712 30.300 -0.229 0.000 0.866 89 R HN 0.576 nan 8.270 nan 0.000 0.446 90 H N 0.734 119.427 119.070 -0.628 0.000 2.543 90 H HA -0.015 4.537 4.556 -0.007 0.000 0.286 90 H C 1.576 176.730 175.328 -0.289 0.000 1.037 90 H CA 0.924 56.670 56.048 -0.504 0.000 1.250 90 H CB 0.028 29.746 29.762 -0.073 0.000 1.373 90 H HN 0.127 nan 8.280 nan 0.000 0.580 91 K N -0.579 119.728 120.400 -0.154 0.000 2.152 91 K HA -0.071 4.245 4.320 -0.006 0.000 0.206 91 K C 1.955 178.478 176.600 -0.127 0.000 1.048 91 K CA 1.287 57.512 56.287 -0.103 0.000 0.933 91 K CB 0.008 32.455 32.500 -0.089 0.000 0.721 91 K HN 0.336 nan 8.250 nan 0.000 0.447 92 G N -0.514 108.165 108.800 -0.202 0.000 3.233 92 G HA2 0.018 3.974 3.960 -0.006 0.000 0.234 92 G HA3 0.018 3.974 3.960 -0.006 0.000 0.234 92 G C -0.267 174.671 174.900 0.064 0.000 1.137 92 G CA -0.234 44.812 45.100 -0.091 0.000 0.763 92 G HN -0.005 nan 8.290 nan 0.000 0.549 93 Y N 0.067 120.303 120.300 -0.107 0.000 2.354 93 Y HA 0.551 5.099 4.550 -0.003 0.000 0.322 93 Y C 1.421 177.240 175.900 -0.135 0.000 1.253 93 Y CA -0.814 57.200 58.100 -0.143 0.000 1.272 93 Y CB 0.781 39.087 38.460 -0.255 0.000 1.255 93 Y HN 0.305 nan 8.280 nan 0.000 0.500 94 G N 1.972 110.779 108.800 0.011 0.000 2.651 94 G HA2 -0.440 3.517 3.960 -0.006 0.000 0.315 94 G HA3 -0.440 3.517 3.960 -0.006 0.000 0.315 94 G C 0.895 175.763 174.900 -0.053 0.000 1.258 94 G CA 0.789 45.843 45.100 -0.076 0.000 1.002 94 G HN 0.883 nan 8.290 nan 0.000 0.551 95 N N 1.604 120.271 118.700 -0.054 0.000 2.521 95 N HA 0.015 4.751 4.740 -0.006 0.000 0.188 95 N C 0.973 176.397 175.510 -0.144 0.000 1.146 95 N CA 1.412 54.442 53.050 -0.034 0.000 0.893 95 N CB -0.162 38.348 38.487 0.039 0.000 0.975 95 N HN 0.986 nan 8.380 nan 0.000 0.451 96 K N -1.056 119.250 120.400 -0.156 0.000 3.274 96 K HA -0.174 4.143 4.320 -0.006 0.000 0.300 96 K C -0.737 175.616 176.600 -0.411 0.000 1.230 96 K CA 1.036 57.169 56.287 -0.256 0.000 0.884 96 K CB -1.659 30.662 32.500 -0.298 0.000 1.242 96 K HN 0.497 nan 8.250 nan 0.000 0.467 97 H N -0.190 118.907 119.070 0.045 0.000 2.674 97 H HA 0.265 4.817 4.556 -0.007 0.000 0.235 97 H C 0.060 175.451 175.328 0.105 0.000 1.330 97 H CA -0.503 55.580 56.048 0.057 0.000 1.052 97 H CB -0.018 29.779 29.762 0.058 0.000 1.954 97 H HN 0.129 nan 8.280 nan 0.000 0.566 98 I N 1.808 122.477 120.570 0.165 0.000 2.533 98 I HA 0.007 4.174 4.170 -0.006 0.000 0.284 98 I C 0.498 176.672 176.117 0.096 0.000 1.109 98 I CA 0.632 62.052 61.300 0.200 0.000 1.412 98 I CB 0.540 38.651 38.000 0.185 0.000 1.396 98 I HN -0.046 nan 8.210 nan 0.000 0.543 99 K N 4.437 124.732 120.400 -0.176 0.000 2.203 99 K HA 0.523 4.839 4.320 -0.006 0.000 0.251 99 K C 0.738 177.229 176.600 -0.182 0.000 0.944 99 K CA -0.658 55.411 56.287 -0.364 0.000 0.829 99 K CB 1.936 33.993 32.500 -0.739 0.000 1.125 99 K HN 0.641 nan 8.250 nan 0.000 0.430 100 A N 2.195 124.992 122.820 -0.039 0.000 1.948 100 A HA -0.231 4.085 4.320 -0.006 0.000 0.220 100 A C 1.556 179.224 177.584 0.140 0.000 1.177 100 A CA 1.857 53.942 52.037 0.080 0.000 0.636 100 A CB -0.488 18.488 19.000 -0.040 0.000 0.815 100 A HN 0.859 nan 8.150 nan 0.000 0.449 101 E N -0.911 119.260 120.200 -0.048 0.000 2.204 101 E HA -0.178 4.169 4.350 -0.006 0.000 0.195 101 E C 1.505 178.210 176.600 0.174 0.000 0.990 101 E CA 1.292 57.706 56.400 0.023 0.000 0.821 101 E CB -0.420 29.260 29.700 -0.034 0.000 0.750 101 E HN 0.798 nan 8.360 nan 0.000 0.477 102 Y N -0.925 119.454 120.300 0.131 0.000 2.439 102 Y HA -0.040 4.507 4.550 -0.005 0.000 0.292 102 Y C 1.555 177.423 175.900 -0.054 0.000 1.130 102 Y CA 0.060 58.179 58.100 0.032 0.000 1.254 102 Y CB -0.664 37.744 38.460 -0.086 0.000 1.000 102 Y HN 0.075 nan 8.280 nan 0.000 0.554 103 F N 0.244 120.304 119.950 0.184 0.000 2.325 103 F HA -0.095 4.429 4.527 -0.006 0.000 0.299 103 F C 2.331 178.249 175.800 0.198 0.000 1.090 103 F CA 1.276 59.373 58.000 0.162 0.000 1.392 103 F CB -0.319 38.740 39.000 0.097 0.000 1.053 103 F HN 0.016 nan 8.300 nan 0.000 0.521 104 E N 1.535 121.923 120.200 0.314 0.000 2.017 104 E HA -0.154 4.193 4.350 -0.006 0.000 0.193 104 E C -0.423 176.242 176.600 0.107 0.000 0.997 104 E CA 1.544 58.079 56.400 0.224 0.000 0.804 104 E CB -1.611 28.193 29.700 0.173 0.000 0.757 104 E HN 0.132 nan 8.360 nan 0.000 0.448 105 P HA -0.142 nan 4.420 nan 0.000 0.220 105 P C 1.642 178.820 177.300 -0.204 0.000 1.148 105 P CA 0.901 64.019 63.100 0.030 0.000 0.803 105 P CB -0.028 31.725 31.700 0.087 0.000 0.782 106 L N 0.652 121.560 121.223 -0.526 0.000 2.083 106 L HA 0.035 4.372 4.340 -0.006 0.000 0.209 106 L C 2.500 179.058 176.870 -0.520 0.000 1.083 106 L CA 2.293 56.618 54.840 -0.859 0.000 0.752 106 L CB -1.651 39.960 42.059 -0.747 0.000 0.899 106 L HN -0.043 nan 8.230 nan 0.000 0.433 107 G N -1.050 107.445 108.800 -0.508 0.000 2.422 107 G HA2 -0.247 3.710 3.960 -0.006 0.000 0.218 107 G HA3 -0.247 3.710 3.960 -0.006 0.000 0.218 107 G C 1.593 176.206 174.900 -0.477 0.000 1.146 107 G CA 0.780 45.279 45.100 -1.003 0.000 0.769 107 G HN 0.635 nan 8.290 nan 0.000 0.547 108 A N 1.305 123.988 122.820 -0.229 0.000 1.898 108 A HA -0.013 4.304 4.320 -0.006 0.000 0.216 108 A C 2.748 180.271 177.584 -0.101 0.000 1.181 108 A CA 2.500 54.475 52.037 -0.104 0.000 0.620 108 A CB -0.692 18.306 19.000 -0.004 0.000 0.819 108 A HN 0.706 nan 8.150 nan 0.000 0.442 109 S N -0.480 115.153 115.700 -0.111 0.000 2.406 109 S HA -0.081 4.385 4.470 -0.006 0.000 0.228 109 S C 1.813 176.340 174.600 -0.122 0.000 1.020 109 S CA 1.198 59.358 58.200 -0.067 0.000 0.965 109 S CB -0.541 62.663 63.200 0.007 0.000 0.798 109 S HN 0.380 nan 8.310 nan 0.000 0.488 110 L N 1.715 122.810 121.223 -0.213 0.000 2.017 110 L HA 0.114 4.451 4.340 -0.006 0.000 0.208 110 L C 2.274 179.022 176.870 -0.204 0.000 1.073 110 L CA 1.604 56.316 54.840 -0.214 0.000 0.745 110 L CB -0.683 41.193 42.059 -0.304 0.000 0.894 110 L HN 0.342 nan 8.230 nan 0.000 0.432 111 L N -1.448 119.654 121.223 -0.201 0.000 2.141 111 L HA -0.170 4.167 4.340 -0.006 0.000 0.209 111 L C 2.668 179.478 176.870 -0.100 0.000 1.094 111 L CA 1.340 56.087 54.840 -0.155 0.000 0.763 111 L CB -0.844 41.163 42.059 -0.086 0.000 0.908 111 L HN 0.358 nan 8.230 nan 0.000 0.437 112 S N -0.042 115.614 115.700 -0.073 0.000 2.368 112 S HA -0.159 4.307 4.470 -0.006 0.000 0.225 112 S C 2.155 176.741 174.600 -0.024 0.000 1.030 112 S CA 1.269 59.449 58.200 -0.033 0.000 0.999 112 S CB -0.031 63.154 63.200 -0.024 0.000 0.844 112 S HN 0.442 nan 8.310 nan 0.000 0.459 113 A N 1.373 124.159 122.820 -0.057 0.000 1.902 113 A HA -0.027 4.289 4.320 -0.006 0.000 0.217 113 A C 2.244 179.811 177.584 -0.028 0.000 1.181 113 A CA 1.648 53.656 52.037 -0.048 0.000 0.623 113 A CB -0.664 18.291 19.000 -0.075 0.000 0.818 113 A HN 0.624 nan 8.150 nan 0.000 0.443 114 M N -1.112 118.429 119.600 -0.098 0.000 2.080 114 M HA -0.195 4.282 4.480 -0.006 0.000 0.260 114 M C 2.240 178.493 176.300 -0.078 0.000 1.068 114 M CA 2.117 57.333 55.300 -0.139 0.000 1.109 114 M CB -0.410 32.020 32.600 -0.283 0.000 1.342 114 M HN 0.644 nan 8.290 nan 0.000 0.405 115 E N -0.336 119.835 120.200 -0.049 0.000 2.110 115 E HA -0.270 4.077 4.350 -0.006 0.000 0.193 115 E C 2.055 178.659 176.600 0.007 0.000 0.988 115 E CA 1.139 57.529 56.400 -0.016 0.000 0.804 115 E CB -0.168 29.530 29.700 -0.002 0.000 0.745 115 E HN 0.536 nan 8.360 nan 0.000 0.458 116 H N 0.692 119.729 119.070 -0.056 0.000 2.352 116 H HA -0.134 4.419 4.556 -0.006 0.000 0.299 116 H C 2.289 177.586 175.328 -0.052 0.000 1.097 116 H CA 1.954 57.974 56.048 -0.047 0.000 1.311 116 H CB 0.112 29.846 29.762 -0.046 0.000 1.377 116 H HN 0.117 nan 8.280 nan 0.000 0.504 117 R N 0.807 121.315 120.500 0.014 0.000 2.062 117 R HA -0.037 4.300 4.340 -0.006 0.000 0.226 117 R C 2.520 178.770 176.300 -0.084 0.000 1.125 117 R CA 1.594 57.664 56.100 -0.050 0.000 0.966 117 R CB -0.118 30.156 30.300 -0.043 0.000 0.861 117 R HN 0.480 nan 8.270 nan 0.000 0.433 118 I N -2.243 118.286 120.570 -0.069 0.000 3.883 118 I HA 0.390 4.556 4.170 -0.006 0.000 0.326 118 I C 0.983 177.072 176.117 -0.046 0.000 1.283 118 I CA 0.311 61.577 61.300 -0.057 0.000 1.161 118 I CB 0.371 38.347 38.000 -0.041 0.000 1.012 118 I HN 0.369 nan 8.210 nan 0.000 0.421 119 G N 2.181 110.948 108.800 -0.056 0.000 2.596 119 G HA2 -0.404 3.553 3.960 -0.006 0.000 0.304 119 G HA3 -0.404 3.553 3.960 -0.006 0.000 0.304 119 G C 0.988 175.876 174.900 -0.019 0.000 1.189 119 G CA 0.448 45.520 45.100 -0.047 0.000 0.986 119 G HN 0.569 nan 8.290 nan 0.000 0.548 120 G N -0.056 108.735 108.800 -0.014 0.000 2.471 120 G HA2 0.018 3.975 3.960 -0.006 0.000 0.219 120 G HA3 0.018 3.975 3.960 -0.006 0.000 0.219 120 G C 1.608 176.515 174.900 0.013 0.000 1.125 120 G CA 1.653 46.753 45.100 0.000 0.000 0.775 120 G HN 0.749 nan 8.290 nan 0.000 0.548 121 K N -0.863 119.545 120.400 0.013 0.000 2.209 121 K HA 0.039 4.355 4.320 -0.006 0.000 0.204 121 K C 1.162 177.795 176.600 0.056 0.000 1.048 121 K CA 0.381 56.688 56.287 0.032 0.000 0.940 121 K CB -0.033 32.484 32.500 0.029 0.000 0.729 121 K HN 0.275 nan 8.250 nan 0.000 0.451 122 M N 2.894 122.521 119.600 0.044 0.000 3.586 122 M HA 0.031 4.507 4.480 -0.006 0.000 0.225 122 M C -0.228 176.107 176.300 0.058 0.000 1.428 122 M CA -0.226 55.111 55.300 0.061 0.000 1.613 122 M CB -0.665 31.950 32.600 0.024 0.000 1.063 122 M HN 0.118 nan 8.290 nan 0.000 0.593 123 N N 0.037 118.776 118.700 0.066 0.000 2.381 123 N HA 0.400 5.136 4.740 -0.006 0.000 0.289 123 N C 0.970 176.519 175.510 0.066 0.000 1.288 123 N CA -0.140 52.943 53.050 0.055 0.000 0.960 123 N CB 0.349 38.865 38.487 0.047 0.000 1.116 123 N HN 0.353 nan 8.380 nan 0.000 0.557 124 A N -0.097 122.755 122.820 0.054 0.000 1.883 124 A HA -0.130 4.186 4.320 -0.006 0.000 0.217 124 A C 2.354 179.977 177.584 0.066 0.000 1.186 124 A CA 2.159 54.229 52.037 0.055 0.000 0.624 124 A CB -1.531 17.494 19.000 0.042 0.000 0.822 124 A HN 0.804 nan 8.150 nan 0.000 0.444 125 A N -0.401 122.456 122.820 0.061 0.000 1.930 125 A HA 0.219 4.535 4.320 -0.006 0.000 0.217 125 A C 2.484 180.120 177.584 0.086 0.000 1.175 125 A CA 1.944 54.017 52.037 0.060 0.000 0.627 125 A CB -0.936 18.092 19.000 0.046 0.000 0.815 125 A HN 1.053 nan 8.150 nan 0.000 0.443 126 A N -0.129 122.763 122.820 0.119 0.000 1.902 126 A HA -0.144 4.173 4.320 -0.006 0.000 0.217 126 A C 2.109 179.866 177.584 0.287 0.000 1.181 126 A CA 1.792 53.953 52.037 0.207 0.000 0.623 126 A CB -0.385 18.749 19.000 0.223 0.000 0.818 126 A HN 0.533 nan 8.150 nan 0.000 0.443 127 K N -0.685 119.833 120.400 0.197 0.000 2.057 127 K HA -0.158 4.159 4.320 -0.006 0.000 0.206 127 K C 1.817 178.525 176.600 0.180 0.000 1.050 127 K CA 1.526 57.926 56.287 0.187 0.000 0.935 127 K CB -0.195 32.371 32.500 0.111 0.000 0.715 127 K HN 0.604 nan 8.250 nan 0.000 0.439 128 D N 0.477 120.954 120.400 0.128 0.000 2.117 128 D HA -0.120 4.516 4.640 -0.006 0.000 0.198 128 D C 1.771 178.127 176.300 0.095 0.000 0.982 128 D CA 1.262 55.321 54.000 0.099 0.000 0.828 128 D CB 0.086 40.925 40.800 0.065 0.000 0.967 128 D HN 0.183 nan 8.370 nan 0.000 0.464 129 A N -0.481 122.385 122.820 0.076 0.000 1.898 129 A HA -0.098 4.218 4.320 -0.006 0.000 0.216 129 A C 2.083 179.653 177.584 -0.023 0.000 1.181 129 A CA 1.108 53.139 52.037 -0.011 0.000 0.620 129 A CB -1.297 17.655 19.000 -0.080 0.000 0.819 129 A HN 0.528 nan 8.150 nan 0.000 0.442 130 W N -0.458 120.884 121.300 0.070 0.000 2.436 130 W HA 0.061 4.717 4.660 -0.006 0.000 0.284 130 W C 2.681 179.268 176.519 0.113 0.000 1.225 130 W CA 0.968 58.368 57.345 0.092 0.000 1.271 130 W CB 0.086 29.601 29.460 0.090 0.000 1.114 130 W HN 0.391 nan 8.180 nan 0.000 0.559 131 A N 0.189 123.200 122.820 0.318 0.000 1.933 131 A HA -0.089 4.227 4.320 -0.006 0.000 0.218 131 A C 1.995 179.706 177.584 0.213 0.000 1.175 131 A CA 2.076 54.262 52.037 0.248 0.000 0.628 131 A CB -1.119 17.980 19.000 0.164 0.000 0.814 131 A HN 0.195 nan 8.150 nan 0.000 0.444 132 A N -0.196 122.706 122.820 0.136 0.000 1.897 132 A HA 0.249 4.565 4.320 -0.006 0.000 0.215 132 A C 2.503 180.117 177.584 0.049 0.000 1.181 132 A CA 1.841 53.919 52.037 0.068 0.000 0.620 132 A CB -0.987 18.025 19.000 0.020 0.000 0.821 132 A HN 0.976 nan 8.150 nan 0.000 0.443 133 A N -1.428 121.415 122.820 0.039 0.000 1.877 133 A HA -0.121 4.195 4.320 -0.006 0.000 0.216 133 A C 2.161 179.810 177.584 0.108 0.000 1.186 133 A CA 1.685 53.717 52.037 -0.009 0.000 0.620 133 A CB -0.886 17.999 19.000 -0.193 0.000 0.822 133 A HN 0.707 nan 8.150 nan 0.000 0.443 134 Y N 0.985 121.386 120.300 0.169 0.000 2.224 134 Y HA -0.080 4.467 4.550 -0.005 0.000 0.289 134 Y C 2.433 178.379 175.900 0.077 0.000 1.146 134 Y CA 1.332 59.529 58.100 0.160 0.000 1.182 134 Y CB -0.759 37.816 38.460 0.191 0.000 0.983 134 Y HN 0.236 nan 8.280 nan 0.000 0.524 135 G N -0.206 108.621 108.800 0.046 0.000 2.469 135 G HA2 -0.296 3.660 3.960 -0.006 0.000 0.219 135 G HA3 -0.296 3.660 3.960 -0.006 0.000 0.219 135 G C 1.285 176.098 174.900 -0.145 0.000 1.150 135 G CA 1.348 46.416 45.100 -0.053 0.000 0.763 135 G HN 0.397 nan 8.290 nan 0.000 0.561 136 D N 0.181 120.514 120.400 -0.112 0.000 2.162 136 D HA 0.026 4.662 4.640 -0.006 0.000 0.203 136 D C 2.572 178.774 176.300 -0.165 0.000 0.967 136 D CA 0.217 54.143 54.000 -0.123 0.000 0.840 136 D CB -0.065 40.682 40.800 -0.087 0.000 0.972 136 D HN 0.372 nan 8.370 nan 0.000 0.482 137 I N 0.990 121.451 120.570 -0.182 0.000 2.202 137 I HA -0.239 3.927 4.170 -0.006 0.000 0.242 137 I C 2.428 178.375 176.117 -0.283 0.000 1.091 137 I CA 1.233 62.423 61.300 -0.183 0.000 1.368 137 I CB -0.197 37.736 38.000 -0.111 0.000 1.058 137 I HN -0.002 nan 8.210 nan 0.000 0.410 138 S N 0.689 116.107 115.700 -0.470 0.000 2.406 138 S HA -0.049 4.418 4.470 -0.006 0.000 0.228 138 S C 2.173 176.459 174.600 -0.522 0.000 1.020 138 S CA 0.820 58.679 58.200 -0.568 0.000 0.965 138 S CB -1.090 61.641 63.200 -0.782 0.000 0.798 138 S HN 0.459 nan 8.310 nan 0.000 0.488 139 G N 1.674 110.252 108.800 -0.370 0.000 2.440 139 G HA2 0.010 3.966 3.960 -0.006 0.000 0.218 139 G HA3 0.010 3.966 3.960 -0.006 0.000 0.218 139 G C 1.673 176.418 174.900 -0.259 0.000 1.154 139 G CA 0.880 45.811 45.100 -0.281 0.000 0.767 139 G HN 0.791 nan 8.290 nan 0.000 0.552 140 A N 0.228 122.912 122.820 -0.226 0.000 1.930 140 A HA 0.182 4.498 4.320 -0.006 0.000 0.217 140 A C 2.362 179.819 177.584 -0.212 0.000 1.175 140 A CA 1.308 53.236 52.037 -0.182 0.000 0.627 140 A CB -0.364 18.553 19.000 -0.139 0.000 0.815 140 A HN 0.392 nan 8.150 nan 0.000 0.443 141 L N -0.352 120.703 121.223 -0.281 0.000 2.017 141 L HA -0.147 4.189 4.340 -0.006 0.000 0.208 141 L C 2.367 179.020 176.870 -0.363 0.000 1.073 141 L CA 1.546 56.198 54.840 -0.314 0.000 0.745 141 L CB -0.268 41.565 42.059 -0.377 0.000 0.894 141 L HN 0.418 nan 8.230 nan 0.000 0.432 142 I N -0.272 119.998 120.570 -0.499 0.000 2.248 142 I HA -0.345 3.822 4.170 -0.006 0.000 0.248 142 I C 2.698 178.672 176.117 -0.239 0.000 1.107 142 I CA 1.621 62.666 61.300 -0.425 0.000 1.373 142 I CB -0.384 37.331 38.000 -0.475 0.000 1.055 142 I HN 0.462 nan 8.210 nan 0.000 0.418 143 S N 0.552 116.130 115.700 -0.203 0.000 2.402 143 S HA -0.060 4.406 4.470 -0.006 0.000 0.229 143 S C 2.122 176.653 174.600 -0.115 0.000 1.021 143 S CA 0.868 58.985 58.200 -0.138 0.000 0.974 143 S CB -0.942 62.186 63.200 -0.120 0.000 0.800 143 S HN 0.476 nan 8.310 nan 0.000 0.484 144 G N 1.887 110.612 108.800 -0.125 0.000 2.402 144 G HA2 -0.018 3.938 3.960 -0.006 0.000 0.216 144 G HA3 -0.018 3.938 3.960 -0.006 0.000 0.216 144 G C 1.382 176.230 174.900 -0.085 0.000 1.162 144 G CA 0.673 45.716 45.100 -0.096 0.000 0.777 144 G HN 0.439 nan 8.290 nan 0.000 0.539 145 L N 0.032 121.194 121.223 -0.102 0.000 2.042 145 L HA -0.095 4.241 4.340 -0.006 0.000 0.210 145 L C 2.615 179.453 176.870 -0.054 0.000 1.076 145 L CA 1.591 56.392 54.840 -0.066 0.000 0.749 145 L CB -0.203 41.816 42.059 -0.067 0.000 0.893 145 L HN 0.357 nan 8.230 nan 0.000 0.432 146 Q N -0.648 119.110 119.800 -0.069 0.000 2.360 146 Q HA 0.043 4.379 4.340 -0.006 0.000 0.202 146 Q C 1.002 176.973 176.000 -0.048 0.000 0.915 146 Q CA 0.067 55.838 55.803 -0.054 0.000 0.943 146 Q CB 0.344 29.044 28.738 -0.063 0.000 1.064 146 Q HN 0.531 nan 8.270 nan 0.000 0.511 147 S N 0.000 115.669 115.700 -0.052 0.000 2.498 147 S HA 0.000 4.466 4.470 -0.006 0.000 0.327 147 S CA 0.000 58.173 58.200 -0.045 0.000 1.107 147 S CB 0.000 63.171 63.200 -0.048 0.000 0.593 147 S HN 0.000 nan 8.310 nan 0.000 0.517