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 2ri4_1_B DATA FIRST_RESID 3 DATA SEQUENCE LTAEEKAAVT GFWGKVKVDE VGAEALGRLL VVYPWTQRFF EHFGDLSSAD DATA SEQUENCE AVMNNAKVKA HGKKVLDSFS NGMKHLDDLK GTFAQLSELH CDKLHVDPEN DATA SEQUENCE FKLLGNVLVV VLARHHGSEF TPLLQAEFQK VVAGVANALA HR 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.851 176.870 -0.032 0.000 1.165 3 L CA 0.000 54.819 54.840 -0.035 0.000 0.813 3 L CB 0.000 42.027 42.059 -0.053 0.000 0.961 4 T N -0.729 113.807 114.554 -0.030 0.000 2.799 4 T HA 0.647 4.981 4.350 -0.026 0.000 0.286 4 T C 1.378 176.063 174.700 -0.025 0.000 0.973 4 T CA -0.192 61.894 62.100 -0.023 0.000 1.035 4 T CB 1.732 70.589 68.868 -0.018 0.000 0.932 4 T HN 1.190 nan 8.240 nan 0.000 0.469 5 A N 2.203 125.011 122.820 -0.020 0.000 2.030 5 A HA -0.327 3.977 4.320 -0.026 0.000 0.226 5 A C 2.176 179.750 177.584 -0.017 0.000 1.282 5 A CA 2.468 54.495 52.037 -0.017 0.000 0.691 5 A CB -1.157 17.837 19.000 -0.010 0.000 0.829 5 A HN 0.884 nan 8.150 nan 0.000 0.497 6 E N -0.250 119.940 120.200 -0.016 0.000 2.208 6 E HA -0.238 4.096 4.350 -0.026 0.000 0.202 6 E C 2.007 178.593 176.600 -0.023 0.000 1.014 6 E CA 1.906 58.297 56.400 -0.015 0.000 0.819 6 E CB -0.140 29.550 29.700 -0.016 0.000 0.735 6 E HN 0.939 nan 8.360 nan 0.000 0.469 7 E N -1.045 119.133 120.200 -0.037 0.000 2.330 7 E HA 0.035 4.369 4.350 -0.026 0.000 0.200 7 E C 1.461 178.017 176.600 -0.073 0.000 0.922 7 E CA -0.012 56.352 56.400 -0.060 0.000 0.935 7 E CB -0.228 29.426 29.700 -0.076 0.000 0.917 7 E HN 0.066 nan 8.360 nan 0.000 0.491 8 K N 1.045 121.410 120.400 -0.059 0.000 2.442 8 K HA -0.016 4.288 4.320 -0.026 0.000 0.199 8 K C 1.228 177.811 176.600 -0.029 0.000 1.044 8 K CA 1.114 57.367 56.287 -0.056 0.000 0.941 8 K CB 0.063 32.540 32.500 -0.040 0.000 0.759 8 K HN 0.171 nan 8.250 nan 0.000 0.472 9 A N -0.262 122.549 122.820 -0.014 0.000 2.605 9 A HA 0.487 4.791 4.320 -0.026 0.000 0.292 9 A C 0.998 178.599 177.584 0.028 0.000 1.055 9 A CA -0.030 52.017 52.037 0.015 0.000 0.969 9 A CB 0.609 19.618 19.000 0.014 0.000 1.236 9 A HN 0.158 nan 8.150 nan 0.000 0.534 10 A N -1.389 121.440 122.820 0.015 0.000 2.419 10 A HA 0.473 4.777 4.320 -0.026 0.000 0.233 10 A C 1.395 179.021 177.584 0.070 0.000 1.217 10 A CA 1.053 53.115 52.037 0.041 0.000 0.944 10 A CB 0.117 19.122 19.000 0.007 0.000 1.025 10 A HN 0.605 nan 8.150 nan 0.000 0.524 11 V N -0.971 118.947 119.914 0.007 0.000 2.949 11 V HA -0.043 4.061 4.120 -0.026 0.000 0.245 11 V C 2.348 178.558 176.094 0.193 0.000 1.086 11 V CA 2.542 64.805 62.300 -0.062 0.000 1.097 11 V CB 0.146 31.754 31.823 -0.358 0.000 0.762 11 V HN 0.493 nan 8.190 nan 0.000 0.470 12 T N -0.043 114.602 114.554 0.151 0.000 2.812 12 T HA -0.025 4.309 4.350 -0.026 0.000 0.264 12 T C 1.730 176.583 174.700 0.256 0.000 1.042 12 T CA 1.370 63.601 62.100 0.218 0.000 1.140 12 T CB -0.487 68.453 68.868 0.119 0.000 0.870 12 T HN 0.607 nan 8.240 nan 0.000 0.445 13 G N 0.324 109.246 108.800 0.204 0.000 2.442 13 G HA2 -0.218 3.727 3.960 -0.026 0.000 0.219 13 G HA3 -0.218 3.727 3.960 -0.026 0.000 0.219 13 G C 1.351 176.400 174.900 0.249 0.000 1.141 13 G CA 0.529 45.742 45.100 0.187 0.000 0.763 13 G HN 0.516 nan 8.290 nan 0.000 0.554 14 F N -0.570 119.515 119.950 0.224 0.000 2.163 14 F HA 0.103 4.614 4.527 -0.027 0.000 0.297 14 F C 2.388 178.334 175.800 0.243 0.000 1.094 14 F CA 1.098 59.241 58.000 0.238 0.000 1.290 14 F CB -0.088 39.159 39.000 0.412 0.000 1.017 14 F HN 0.222 nan 8.300 nan 0.000 0.483 15 W N 1.373 122.805 121.300 0.220 0.000 2.363 15 W HA -0.140 4.504 4.660 -0.026 0.000 0.296 15 W C 2.155 178.646 176.519 -0.046 0.000 1.212 15 W CA 1.328 58.740 57.345 0.112 0.000 1.260 15 W CB -0.705 28.917 29.460 0.269 0.000 1.131 15 W HN 0.184 nan 8.180 nan 0.000 0.530 16 G N 0.588 109.410 108.800 0.037 0.000 2.462 16 G HA2 -0.313 3.631 3.960 -0.026 0.000 0.220 16 G HA3 -0.313 3.631 3.960 -0.026 0.000 0.220 16 G C 1.482 176.256 174.900 -0.209 0.000 1.121 16 G CA 0.904 45.952 45.100 -0.087 0.000 0.758 16 G HN 0.214 nan 8.290 nan 0.000 0.559 17 K N -0.643 119.581 120.400 -0.292 0.000 2.426 17 K HA 0.264 4.568 4.320 -0.026 0.000 0.193 17 K C 0.371 176.741 176.600 -0.384 0.000 1.028 17 K CA -0.351 55.746 56.287 -0.317 0.000 1.047 17 K CB 0.357 32.673 32.500 -0.306 0.000 0.821 17 K HN 0.124 nan 8.250 nan 0.000 0.513 18 V N 1.766 121.331 119.914 -0.582 0.000 2.649 18 V HA 0.048 4.153 4.120 -0.026 0.000 0.292 18 V C 0.224 176.053 176.094 -0.442 0.000 1.055 18 V CA -0.195 61.773 62.300 -0.553 0.000 1.023 18 V CB 1.334 32.618 31.823 -0.899 0.000 0.992 18 V HN 0.043 nan 8.190 nan 0.000 0.480 19 K N 3.674 123.856 120.400 -0.364 0.000 2.155 19 K HA 0.200 4.504 4.320 -0.026 0.000 0.240 19 K C 0.819 177.209 176.600 -0.350 0.000 1.193 19 K CA -0.096 55.988 56.287 -0.339 0.000 1.104 19 K CB 0.222 32.510 32.500 -0.354 0.000 1.558 19 K HN 0.564 nan 8.250 nan 0.000 0.313 20 V N 2.079 121.785 119.914 -0.346 0.000 2.287 20 V HA -0.356 3.748 4.120 -0.026 0.000 0.248 20 V C 1.299 177.291 176.094 -0.171 0.000 1.053 20 V CA 2.301 64.421 62.300 -0.302 0.000 1.027 20 V CB -0.456 31.194 31.823 -0.290 0.000 0.646 20 V HN 0.776 nan 8.190 nan 0.000 0.447 21 D N 1.102 121.421 120.400 -0.135 0.000 2.177 21 D HA -0.313 4.311 4.640 -0.026 0.000 0.189 21 D C 1.980 178.224 176.300 -0.093 0.000 1.002 21 D CA 2.020 55.967 54.000 -0.088 0.000 0.845 21 D CB -0.707 40.048 40.800 -0.074 0.000 0.960 21 D HN 0.744 nan 8.370 nan 0.000 0.447 22 E N 0.937 121.058 120.200 -0.132 0.000 2.299 22 E HA -0.058 4.276 4.350 -0.026 0.000 0.193 22 E C 1.941 178.446 176.600 -0.158 0.000 0.998 22 E CA 0.375 56.702 56.400 -0.121 0.000 0.851 22 E CB 0.007 29.644 29.700 -0.105 0.000 0.795 22 E HN 0.230 nan 8.360 nan 0.000 0.492 23 V N 1.609 121.378 119.914 -0.241 0.000 2.407 23 V HA -0.159 3.945 4.120 -0.026 0.000 0.248 23 V C 2.510 178.536 176.094 -0.114 0.000 1.055 23 V CA 2.011 64.166 62.300 -0.241 0.000 1.049 23 V CB -0.785 30.855 31.823 -0.304 0.000 0.662 23 V HN 0.523 nan 8.190 nan 0.000 0.455 24 G N -0.586 108.169 108.800 -0.075 0.000 2.394 24 G HA2 -0.111 3.833 3.960 -0.026 0.000 0.214 24 G HA3 -0.111 3.833 3.960 -0.026 0.000 0.214 24 G C 1.795 176.695 174.900 -0.000 0.000 1.176 24 G CA 0.929 46.022 45.100 -0.012 0.000 0.786 24 G HN 0.572 nan 8.290 nan 0.000 0.533 25 A N 0.865 123.680 122.820 -0.009 0.000 1.859 25 A HA -0.159 4.145 4.320 -0.026 0.000 0.217 25 A C 2.171 179.752 177.584 -0.004 0.000 1.198 25 A CA 2.201 54.241 52.037 0.005 0.000 0.629 25 A CB -0.691 18.305 19.000 -0.006 0.000 0.830 25 A HN 0.431 nan 8.150 nan 0.000 0.446 26 E N -0.351 119.839 120.200 -0.016 0.000 2.051 26 E HA -0.150 4.184 4.350 -0.026 0.000 0.192 26 E C 2.284 178.875 176.600 -0.016 0.000 0.991 26 E CA 1.093 57.487 56.400 -0.010 0.000 0.799 26 E CB -0.281 29.427 29.700 0.014 0.000 0.748 26 E HN 0.514 nan 8.360 nan 0.000 0.449 27 A N 1.760 124.568 122.820 -0.019 0.000 1.892 27 A HA -0.208 4.097 4.320 -0.026 0.000 0.218 27 A C 2.273 179.853 177.584 -0.007 0.000 1.188 27 A CA 1.326 53.355 52.037 -0.013 0.000 0.631 27 A CB -0.846 18.142 19.000 -0.020 0.000 0.822 27 A HN 0.417 nan 8.150 nan 0.000 0.447 28 L N -0.911 120.308 121.223 -0.006 0.000 2.275 28 L HA -0.093 4.231 4.340 -0.026 0.000 0.215 28 L C 2.438 179.255 176.870 -0.088 0.000 1.119 28 L CA 1.240 56.059 54.840 -0.036 0.000 0.790 28 L CB -0.620 41.434 42.059 -0.010 0.000 0.919 28 L HN 0.521 nan 8.230 nan 0.000 0.443 29 G N -0.535 108.231 108.800 -0.057 0.000 2.395 29 G HA2 -0.202 3.742 3.960 -0.026 0.000 0.214 29 G HA3 -0.202 3.742 3.960 -0.026 0.000 0.214 29 G C 1.629 176.485 174.900 -0.074 0.000 1.177 29 G CA 0.145 45.205 45.100 -0.066 0.000 0.794 29 G HN 0.267 nan 8.290 nan 0.000 0.532 30 R N -0.444 120.021 120.500 -0.058 0.000 2.080 30 R HA -0.025 4.299 4.340 -0.026 0.000 0.236 30 R C 2.427 178.675 176.300 -0.087 0.000 1.137 30 R CA 1.160 57.216 56.100 -0.073 0.000 0.943 30 R CB -0.757 29.511 30.300 -0.052 0.000 0.846 30 R HN 0.332 nan 8.270 nan 0.000 0.431 31 L N 1.144 122.354 121.223 -0.023 0.000 1.952 31 L HA -0.286 4.039 4.340 -0.026 0.000 0.231 31 L C 2.021 178.854 176.870 -0.061 0.000 1.088 31 L CA 1.917 56.781 54.840 0.040 0.000 0.802 31 L CB -0.763 41.329 42.059 0.055 0.000 0.903 31 L HN 0.188 nan 8.230 nan 0.000 0.439 32 L N -1.128 120.035 121.223 -0.099 0.000 2.151 32 L HA -0.265 4.059 4.340 -0.026 0.000 0.215 32 L C 2.577 179.362 176.870 -0.141 0.000 1.084 32 L CA 1.708 56.476 54.840 -0.121 0.000 0.764 32 L CB -1.207 40.764 42.059 -0.147 0.000 0.891 32 L HN 0.349 nan 8.230 nan 0.000 0.435 33 V N -0.899 118.927 119.914 -0.147 0.000 2.331 33 V HA -0.156 3.948 4.120 -0.026 0.000 0.242 33 V C 2.434 178.379 176.094 -0.248 0.000 1.034 33 V CA 0.915 63.121 62.300 -0.158 0.000 1.027 33 V CB 0.514 32.266 31.823 -0.119 0.000 0.667 33 V HN 0.148 nan 8.190 nan 0.000 0.457 34 V N -0.884 118.817 119.914 -0.356 0.000 2.515 34 V HA -0.155 3.949 4.120 -0.026 0.000 0.250 34 V C 0.867 176.376 176.094 -0.974 0.000 1.058 34 V CA 1.380 63.290 62.300 -0.651 0.000 1.064 34 V CB -0.697 30.653 31.823 -0.789 0.000 0.675 34 V HN 0.631 nan 8.190 nan 0.000 0.461 35 Y N -0.847 119.201 120.300 -0.420 0.000 2.747 35 Y HA 0.404 4.952 4.550 -0.004 0.000 0.362 35 Y C -1.855 173.412 175.900 -1.055 0.000 1.026 35 Y CA -3.102 54.430 58.100 -0.947 0.000 1.135 35 Y CB 0.194 38.066 38.460 -0.980 0.000 1.175 35 Y HN 0.196 nan 8.280 nan 0.000 0.643 36 P HA -0.194 nan 4.420 nan 0.000 0.222 36 P C 1.049 178.294 177.300 -0.091 0.000 1.142 36 P CA 1.657 64.641 63.100 -0.194 0.000 0.788 36 P CB -0.095 31.579 31.700 -0.044 0.000 0.767 37 W N -0.752 120.602 121.300 0.090 0.000 2.658 37 W HA 0.009 4.656 4.660 -0.022 0.000 0.263 37 W C 1.621 178.180 176.519 0.067 0.000 1.274 37 W CA 1.300 58.674 57.345 0.049 0.000 1.343 37 W CB -2.359 27.127 29.460 0.043 0.000 1.106 37 W HN -0.108 nan 8.180 nan 0.000 0.615 38 T N -1.627 112.854 114.554 -0.121 0.000 2.977 38 T HA -0.211 4.124 4.350 -0.026 0.000 0.271 38 T C 1.618 176.497 174.700 0.300 0.000 1.105 38 T CA 1.536 63.788 62.100 0.254 0.000 1.116 38 T CB -0.543 68.426 68.868 0.168 0.000 0.878 38 T HN 0.398 nan 8.240 nan 0.000 0.509 39 Q N 1.521 121.388 119.800 0.113 0.000 2.118 39 Q HA -0.250 4.074 4.340 -0.026 0.000 0.211 39 Q C 2.422 178.442 176.000 0.035 0.000 0.998 39 Q CA 2.323 58.182 55.803 0.093 0.000 0.872 39 Q CB -0.301 28.449 28.738 0.020 0.000 0.925 39 Q HN 0.826 nan 8.270 nan 0.000 0.414 40 R N -0.676 119.756 120.500 -0.114 0.000 2.328 40 R HA -0.111 4.213 4.340 -0.026 0.000 0.207 40 R C 1.189 177.206 176.300 -0.471 0.000 1.056 40 R CA 1.247 57.173 56.100 -0.290 0.000 1.016 40 R CB -0.271 29.854 30.300 -0.291 0.000 0.872 40 R HN 0.230 nan 8.270 nan 0.000 0.471 41 F N -0.411 119.432 119.950 -0.178 0.000 2.512 41 F HA 0.175 4.681 4.527 -0.036 0.000 0.296 41 F C 0.636 175.942 175.800 -0.823 0.000 1.110 41 F CA 0.301 58.032 58.000 -0.449 0.000 1.446 41 F CB 0.270 38.946 39.000 -0.541 0.000 1.092 41 F HN -0.059 nan 8.300 nan 0.000 0.554 42 F N -0.343 119.438 119.950 -0.283 0.000 2.735 42 F HA 0.183 4.691 4.527 -0.032 0.000 0.304 42 F C 1.793 177.366 175.800 -0.378 0.000 1.119 42 F CA -0.449 57.227 58.000 -0.539 0.000 1.280 42 F CB -0.471 38.137 39.000 -0.653 0.000 0.994 42 F HN -0.026 nan 8.300 nan 0.000 0.520 43 E N 0.984 120.991 120.200 -0.322 0.000 2.265 43 E HA -0.235 4.099 4.350 -0.026 0.000 0.196 43 E C 1.042 177.580 176.600 -0.103 0.000 0.996 43 E CA 1.624 57.908 56.400 -0.193 0.000 0.832 43 E CB -0.114 29.455 29.700 -0.218 0.000 0.756 43 E HN 0.667 nan 8.360 nan 0.000 0.491 44 H N -2.080 117.070 119.070 0.133 0.000 2.539 44 H HA 0.112 4.653 4.556 -0.026 0.000 0.267 44 H C 0.880 176.418 175.328 0.350 0.000 0.982 44 H CA 0.038 56.196 56.048 0.184 0.000 1.146 44 H CB -0.332 29.512 29.762 0.136 0.000 1.382 44 H HN 0.103 nan 8.280 nan 0.000 0.577 45 F N 1.329 121.385 119.950 0.176 0.000 2.748 45 F HA 0.256 4.769 4.527 -0.022 0.000 0.299 45 F C 1.812 177.668 175.800 0.093 0.000 1.154 45 F CA 0.572 58.663 58.000 0.152 0.000 1.446 45 F CB -0.275 38.825 39.000 0.168 0.000 1.112 45 F HN 0.536 nan 8.300 nan 0.000 0.584 46 G N -0.082 108.866 108.800 0.248 0.000 2.754 46 G HA2 -0.260 3.684 3.960 -0.026 0.000 0.241 46 G HA3 -0.260 3.684 3.960 -0.026 0.000 0.241 46 G C -0.569 174.394 174.900 0.106 0.000 1.281 46 G CA -0.222 44.962 45.100 0.140 0.000 0.971 46 G HN 0.103 nan 8.290 nan 0.000 0.569 47 D N 1.892 122.340 120.400 0.080 0.000 2.416 47 D HA 0.472 5.096 4.640 -0.026 0.000 0.240 47 D C 1.099 177.432 176.300 0.054 0.000 1.250 47 D CA 0.131 54.163 54.000 0.054 0.000 0.967 47 D CB -0.253 40.570 40.800 0.037 0.000 1.059 47 D HN 0.400 nan 8.370 nan 0.000 0.512 48 L N 2.383 123.634 121.223 0.048 0.000 3.062 48 L HA 0.119 4.443 4.340 -0.026 0.000 0.255 48 L C 1.567 178.445 176.870 0.013 0.000 1.274 48 L CA -0.174 54.685 54.840 0.032 0.000 1.047 48 L CB 0.151 42.231 42.059 0.036 0.000 1.402 48 L HN 0.239 nan 8.230 nan 0.000 0.550 49 S N -1.840 113.868 115.700 0.013 0.000 2.562 49 S HA 0.141 4.595 4.470 -0.026 0.000 0.221 49 S C 0.731 175.331 174.600 -0.000 0.000 0.975 49 S CA 0.200 58.405 58.200 0.008 0.000 0.918 49 S CB -0.042 63.164 63.200 0.010 0.000 0.772 49 S HN 0.495 nan 8.310 nan 0.000 0.531 50 S N -1.049 114.648 115.700 -0.004 0.000 2.660 50 S HA 0.712 5.166 4.470 -0.026 0.000 0.264 50 S C 0.670 175.259 174.600 -0.018 0.000 1.131 50 S CA -0.484 57.708 58.200 -0.013 0.000 0.846 50 S CB 0.540 63.733 63.200 -0.011 0.000 1.151 50 S HN 0.427 nan 8.310 nan 0.000 0.486 51 A N 0.901 123.705 122.820 -0.026 0.000 1.877 51 A HA -0.019 4.285 4.320 -0.026 0.000 0.216 51 A C 1.601 179.169 177.584 -0.027 0.000 1.186 51 A CA 1.942 53.959 52.037 -0.034 0.000 0.620 51 A CB -1.225 17.751 19.000 -0.040 0.000 0.822 51 A HN 0.825 nan 8.150 nan 0.000 0.443 52 D N 0.111 120.498 120.400 -0.021 0.000 2.178 52 D HA -0.032 4.592 4.640 -0.026 0.000 0.202 52 D C 2.220 178.513 176.300 -0.010 0.000 0.974 52 D CA 1.270 55.260 54.000 -0.016 0.000 0.841 52 D CB -0.235 40.556 40.800 -0.015 0.000 0.953 52 D HN 0.451 nan 8.370 nan 0.000 0.478 53 A N 1.173 123.990 122.820 -0.006 0.000 1.877 53 A HA -0.128 4.176 4.320 -0.026 0.000 0.216 53 A C 2.567 180.156 177.584 0.008 0.000 1.186 53 A CA 1.141 53.180 52.037 0.003 0.000 0.620 53 A CB -0.787 18.217 19.000 0.007 0.000 0.822 53 A HN 0.097 nan 8.150 nan 0.000 0.443 54 V N 0.166 120.081 119.914 0.001 0.000 2.214 54 V HA -0.330 3.774 4.120 -0.026 0.000 0.244 54 V C 2.587 178.679 176.094 -0.003 0.000 1.045 54 V CA 2.164 64.463 62.300 -0.001 0.000 0.993 54 V CB -0.827 30.980 31.823 -0.026 0.000 0.633 54 V HN 0.527 nan 8.190 nan 0.000 0.449 55 M N 0.624 120.215 119.600 -0.015 0.000 2.252 55 M HA -0.188 4.276 4.480 -0.026 0.000 0.257 55 M C 1.347 177.644 176.300 -0.006 0.000 1.077 55 M CA 1.585 56.876 55.300 -0.014 0.000 1.066 55 M CB -1.540 31.047 32.600 -0.021 0.000 1.380 55 M HN 0.467 nan 8.290 nan 0.000 0.412 56 N N 0.064 118.763 118.700 -0.003 0.000 2.204 56 N HA 0.031 4.755 4.740 -0.026 0.000 0.219 56 N C 0.077 175.588 175.510 0.003 0.000 1.151 56 N CA -0.031 53.017 53.050 -0.002 0.000 0.867 56 N CB 0.066 38.550 38.487 -0.006 0.000 1.043 56 N HN 0.316 nan 8.380 nan 0.000 0.516 57 N N 1.605 120.313 118.700 0.013 0.000 2.401 57 N HA 0.123 4.847 4.740 -0.026 0.000 0.255 57 N C 0.988 176.499 175.510 0.003 0.000 1.110 57 N CA -0.002 53.059 53.050 0.019 0.000 0.949 57 N CB 1.311 39.831 38.487 0.055 0.000 1.110 57 N HN 0.045 nan 8.380 nan 0.000 0.490 58 A N 4.813 127.618 122.820 -0.025 0.000 1.986 58 A HA -0.232 4.072 4.320 -0.026 0.000 0.220 58 A C 1.748 179.280 177.584 -0.086 0.000 1.171 58 A CA 1.578 53.589 52.037 -0.044 0.000 0.640 58 A CB -0.146 18.827 19.000 -0.046 0.000 0.811 58 A HN 0.732 nan 8.150 nan 0.000 0.451 59 K N -0.303 119.979 120.400 -0.197 0.000 2.116 59 K HA 0.091 4.395 4.320 -0.026 0.000 0.203 59 K C 1.544 178.086 176.600 -0.097 0.000 1.052 59 K CA 1.041 57.059 56.287 -0.449 0.000 0.952 59 K CB -1.225 30.483 32.500 -1.320 0.000 0.729 59 K HN 0.232 nan 8.250 nan 0.000 0.446 60 V N 1.581 121.586 119.914 0.152 0.000 2.317 60 V HA -0.334 3.770 4.120 -0.026 0.000 0.251 60 V C 2.237 178.423 176.094 0.153 0.000 1.065 60 V CA 1.994 64.443 62.300 0.248 0.000 1.049 60 V CB -0.497 31.396 31.823 0.117 0.000 0.651 60 V HN 0.242 nan 8.190 nan 0.000 0.450 61 K N 0.162 120.604 120.400 0.071 0.000 2.002 61 K HA -0.051 4.254 4.320 -0.026 0.000 0.209 61 K C 2.209 178.847 176.600 0.063 0.000 1.048 61 K CA 1.644 57.957 56.287 0.044 0.000 0.930 61 K CB -0.700 31.806 32.500 0.009 0.000 0.714 61 K HN 0.462 nan 8.250 nan 0.000 0.438 62 A N -0.608 122.248 122.820 0.059 0.000 1.897 62 A HA -0.151 4.153 4.320 -0.026 0.000 0.215 62 A C 1.999 179.671 177.584 0.147 0.000 1.181 62 A CA 1.720 53.797 52.037 0.068 0.000 0.620 62 A CB -0.840 18.175 19.000 0.024 0.000 0.821 62 A HN 0.444 nan 8.150 nan 0.000 0.443 63 H N -0.129 119.046 119.070 0.175 0.000 2.352 63 H HA -0.066 4.474 4.556 -0.028 0.000 0.299 63 H C 2.216 177.671 175.328 0.211 0.000 1.097 63 H CA 1.867 58.096 56.048 0.301 0.000 1.311 63 H CB -0.562 29.563 29.762 0.605 0.000 1.377 63 H HN 0.387 nan 8.280 nan 0.000 0.504 64 G N 1.103 110.024 108.800 0.201 0.000 2.631 64 G HA2 -0.372 3.572 3.960 -0.026 0.000 0.219 64 G HA3 -0.372 3.572 3.960 -0.026 0.000 0.219 64 G C 1.755 176.688 174.900 0.055 0.000 1.214 64 G CA 1.091 46.251 45.100 0.099 0.000 0.785 64 G HN 0.304 nan 8.290 nan 0.000 0.596 65 K N 0.517 120.943 120.400 0.044 0.000 2.023 65 K HA -0.216 4.088 4.320 -0.026 0.000 0.227 65 K C 2.567 179.193 176.600 0.044 0.000 1.054 65 K CA 2.069 58.377 56.287 0.034 0.000 0.977 65 K CB -0.449 32.067 32.500 0.028 0.000 0.733 65 K HN 0.342 nan 8.250 nan 0.000 0.451 66 K N 0.390 120.799 120.400 0.015 0.000 2.147 66 K HA -0.090 4.214 4.320 -0.026 0.000 0.205 66 K C 2.153 178.764 176.600 0.019 0.000 1.049 66 K CA 1.108 57.400 56.287 0.009 0.000 0.936 66 K CB -0.064 32.425 32.500 -0.018 0.000 0.722 66 K HN -0.004 nan 8.250 nan 0.000 0.446 67 V N 1.586 121.485 119.914 -0.025 0.000 2.407 67 V HA -0.152 3.952 4.120 -0.026 0.000 0.245 67 V C 2.136 178.363 176.094 0.220 0.000 1.041 67 V CA 1.124 63.467 62.300 0.072 0.000 1.040 67 V CB -0.241 31.617 31.823 0.058 0.000 0.671 67 V HN 0.307 nan 8.190 nan 0.000 0.455 68 L N -0.111 121.230 121.223 0.197 0.000 2.291 68 L HA -0.083 4.241 4.340 -0.026 0.000 0.214 68 L C 2.129 179.210 176.870 0.351 0.000 1.120 68 L CA 1.639 56.649 54.840 0.283 0.000 0.799 68 L CB -0.716 41.432 42.059 0.149 0.000 0.925 68 L HN 0.412 nan 8.230 nan 0.000 0.446 69 D N -1.051 119.490 120.400 0.236 0.000 2.162 69 D HA -0.138 4.486 4.640 -0.026 0.000 0.205 69 D C 2.286 178.740 176.300 0.256 0.000 0.964 69 D CA 1.178 55.314 54.000 0.227 0.000 0.847 69 D CB 0.391 41.271 40.800 0.134 0.000 0.988 69 D HN 0.127 nan 8.370 nan 0.000 0.480 70 S N -0.817 115.027 115.700 0.239 0.000 2.420 70 S HA -0.212 4.242 4.470 -0.026 0.000 0.237 70 S C 1.780 176.607 174.600 0.379 0.000 1.023 70 S CA 0.777 59.154 58.200 0.295 0.000 0.991 70 S CB -0.581 62.782 63.200 0.272 0.000 0.792 70 S HN 0.230 nan 8.310 nan 0.000 0.488 71 F N 1.327 121.422 119.950 0.241 0.000 2.710 71 F HA 0.278 4.787 4.527 -0.031 0.000 0.298 71 F C 2.375 178.301 175.800 0.211 0.000 1.137 71 F CA 0.550 58.670 58.000 0.201 0.000 1.444 71 F CB -0.107 38.989 39.000 0.160 0.000 1.111 71 F HN 0.215 nan 8.300 nan 0.000 0.580 72 S N -0.309 115.691 115.700 0.499 0.000 2.356 72 S HA -0.138 4.316 4.470 -0.026 0.000 0.219 72 S C 1.894 176.606 174.600 0.188 0.000 1.036 72 S CA 0.807 59.273 58.200 0.443 0.000 0.965 72 S CB -0.421 63.072 63.200 0.489 0.000 0.864 72 S HN 0.354 nan 8.310 nan 0.000 0.471 73 N N 1.828 120.608 118.700 0.133 0.000 2.133 73 N HA -0.145 4.579 4.740 -0.026 0.000 0.193 73 N C 1.643 177.090 175.510 -0.106 0.000 1.012 73 N CA 1.781 54.826 53.050 -0.008 0.000 0.871 73 N CB -0.858 37.617 38.487 -0.021 0.000 1.011 73 N HN 0.429 nan 8.380 nan 0.000 0.435 74 G N -0.245 108.544 108.800 -0.018 0.000 2.432 74 G HA2 -0.223 3.722 3.960 -0.026 0.000 0.219 74 G HA3 -0.223 3.722 3.960 -0.026 0.000 0.219 74 G C 1.516 176.381 174.900 -0.058 0.000 1.135 74 G CA 0.793 45.883 45.100 -0.016 0.000 0.767 74 G HN 0.300 nan 8.290 nan 0.000 0.550 75 M N 0.136 119.692 119.600 -0.073 0.000 2.279 75 M HA 0.146 4.610 4.480 -0.026 0.000 0.264 75 M C 2.236 178.469 176.300 -0.112 0.000 1.062 75 M CA 1.180 56.408 55.300 -0.120 0.000 1.099 75 M CB -0.118 32.381 32.600 -0.169 0.000 1.394 75 M HN 0.141 nan 8.290 nan 0.000 0.426 76 K N -0.908 119.381 120.400 -0.185 0.000 1.975 76 K HA -0.036 4.268 4.320 -0.026 0.000 0.210 76 K C 0.454 176.830 176.600 -0.374 0.000 1.041 76 K CA 1.036 57.106 56.287 -0.361 0.000 0.942 76 K CB -0.163 31.950 32.500 -0.644 0.000 0.729 76 K HN 0.320 nan 8.250 nan 0.000 0.439 77 H N 1.312 120.334 119.070 -0.080 0.000 2.553 77 H HA 0.112 4.652 4.556 -0.027 0.000 0.222 77 H C 0.463 175.739 175.328 -0.087 0.000 1.779 77 H CA 0.050 56.042 56.048 -0.094 0.000 1.241 77 H CB -0.358 29.325 29.762 -0.132 0.000 1.647 77 H HN 0.111 nan 8.280 nan 0.000 0.523 78 L N -0.067 121.156 121.223 -0.001 0.000 2.642 78 L HA -0.124 4.200 4.340 -0.026 0.000 0.236 78 L C 1.531 178.401 176.870 -0.000 0.000 1.169 78 L CA 1.019 55.851 54.840 -0.012 0.000 0.851 78 L CB -0.034 42.003 42.059 -0.038 0.000 0.968 78 L HN 0.333 nan 8.230 nan 0.000 0.453 79 D N -0.966 119.441 120.400 0.012 0.000 2.615 79 D HA -0.086 4.538 4.640 -0.026 0.000 0.259 79 D C 0.843 177.135 176.300 -0.012 0.000 0.999 79 D CA 0.219 54.219 54.000 0.000 0.000 0.938 79 D CB 0.462 41.261 40.800 -0.001 0.000 1.121 79 D HN 0.000 nan 8.370 nan 0.000 0.487 80 D N 0.352 120.737 120.400 -0.024 0.000 3.168 80 D HA 0.136 4.761 4.640 -0.026 0.000 0.255 80 D C 1.173 177.425 176.300 -0.080 0.000 1.314 80 D CA -0.019 53.941 54.000 -0.067 0.000 0.900 80 D CB -0.130 40.603 40.800 -0.111 0.000 1.072 80 D HN 0.222 nan 8.370 nan 0.000 0.487 81 L N 0.041 121.247 121.223 -0.029 0.000 2.349 81 L HA -0.168 4.156 4.340 -0.026 0.000 0.220 81 L C 2.137 179.025 176.870 0.031 0.000 1.130 81 L CA 0.926 55.780 54.840 0.023 0.000 0.791 81 L CB -0.065 42.060 42.059 0.110 0.000 0.918 81 L HN 0.178 nan 8.230 nan 0.000 0.444 82 K N -0.143 120.220 120.400 -0.061 0.000 1.984 82 K HA -0.088 4.216 4.320 -0.026 0.000 0.209 82 K C 2.178 178.672 176.600 -0.178 0.000 1.046 82 K CA 1.278 57.459 56.287 -0.177 0.000 0.934 82 K CB -0.519 31.793 32.500 -0.313 0.000 0.717 82 K HN 0.336 nan 8.250 nan 0.000 0.438 83 G N 1.484 110.177 108.800 -0.179 0.000 2.480 83 G HA2 -0.339 3.605 3.960 -0.026 0.000 0.216 83 G HA3 -0.339 3.605 3.960 -0.026 0.000 0.216 83 G C 1.692 176.459 174.900 -0.221 0.000 1.200 83 G CA 2.071 47.060 45.100 -0.184 0.000 0.782 83 G HN 0.463 nan 8.290 nan 0.000 0.554 84 T N -0.619 113.745 114.554 -0.318 0.000 2.624 84 T HA -0.189 4.146 4.350 -0.026 0.000 0.268 84 T C 1.646 175.998 174.700 -0.581 0.000 1.041 84 T CA 1.503 63.274 62.100 -0.549 0.000 1.159 84 T CB -0.472 67.853 68.868 -0.906 0.000 0.863 84 T HN 0.122 nan 8.240 nan 0.000 0.434 85 F N 1.230 121.120 119.950 -0.101 0.000 2.750 85 F HA 0.777 5.291 4.527 -0.021 0.000 0.297 85 F C 1.958 177.698 175.800 -0.100 0.000 1.138 85 F CA -1.152 56.782 58.000 -0.111 0.000 1.346 85 F CB -0.600 38.301 39.000 -0.165 0.000 0.965 85 F HN 0.280 nan 8.300 nan 0.000 0.514 86 A N -0.207 122.611 122.820 -0.003 0.000 1.872 86 A HA -0.199 4.105 4.320 -0.026 0.000 0.214 86 A C 2.176 179.772 177.584 0.020 0.000 1.187 86 A CA 1.431 53.458 52.037 -0.018 0.000 0.614 86 A CB -0.469 18.490 19.000 -0.067 0.000 0.826 86 A HN 0.357 nan 8.150 nan 0.000 0.442 87 Q N -0.425 119.384 119.800 0.015 0.000 2.170 87 Q HA -0.009 4.316 4.340 -0.026 0.000 0.203 87 Q C 1.686 177.727 176.000 0.069 0.000 0.976 87 Q CA 1.427 57.247 55.803 0.028 0.000 0.858 87 Q CB -0.288 28.457 28.738 0.012 0.000 0.907 87 Q HN 0.680 nan 8.270 nan 0.000 0.433 88 L N -1.046 120.256 121.223 0.132 0.000 2.416 88 L HA 0.109 4.433 4.340 -0.026 0.000 0.216 88 L C 2.217 179.251 176.870 0.274 0.000 1.098 88 L CA 0.606 55.573 54.840 0.212 0.000 0.840 88 L CB -0.232 42.003 42.059 0.293 0.000 0.981 88 L HN 0.123 nan 8.230 nan 0.000 0.462 89 S N 0.179 115.956 115.700 0.128 0.000 2.447 89 S HA -0.221 4.234 4.470 -0.026 0.000 0.233 89 S C 1.841 176.505 174.600 0.108 0.000 1.006 89 S CA 1.562 59.813 58.200 0.086 0.000 0.957 89 S CB 0.046 63.281 63.200 0.058 0.000 0.773 89 S HN 0.535 nan 8.310 nan 0.000 0.507 90 E N 0.115 120.359 120.200 0.074 0.000 2.015 90 E HA -0.131 4.203 4.350 -0.026 0.000 0.191 90 E C 2.029 178.629 176.600 0.000 0.000 0.991 90 E CA 1.272 57.693 56.400 0.034 0.000 0.802 90 E CB -0.440 29.270 29.700 0.017 0.000 0.759 90 E HN 0.413 nan 8.360 nan 0.000 0.447 91 L N 0.888 122.090 121.223 -0.036 0.000 1.971 91 L HA -0.213 4.111 4.340 -0.026 0.000 0.215 91 L C 2.226 179.003 176.870 -0.156 0.000 1.072 91 L CA 2.368 57.122 54.840 -0.144 0.000 0.758 91 L CB -0.929 40.977 42.059 -0.254 0.000 0.889 91 L HN 0.317 nan 8.230 nan 0.000 0.433 92 H N -2.494 116.580 119.070 0.007 0.000 2.293 92 H HA -0.137 4.404 4.556 -0.025 0.000 0.300 92 H C 2.306 177.670 175.328 0.060 0.000 1.082 92 H CA 2.131 58.210 56.048 0.052 0.000 1.308 92 H CB -0.541 29.313 29.762 0.153 0.000 1.375 92 H HN 0.373 nan 8.280 nan 0.000 0.495 93 C N 0.284 119.706 119.300 0.203 0.000 2.475 93 C HA -0.039 4.405 4.460 -0.026 0.000 0.279 93 C C 1.866 176.881 174.990 0.043 0.000 1.322 93 C CA 0.879 59.990 59.018 0.155 0.000 1.734 93 C CB -0.205 27.638 27.740 0.172 0.000 2.005 93 C HN 0.616 nan 8.230 nan 0.000 0.495 94 D N 0.241 120.616 120.400 -0.041 0.000 2.369 94 D HA -0.005 4.619 4.640 -0.026 0.000 0.231 94 D C 2.131 178.226 176.300 -0.343 0.000 0.967 94 D CA 0.867 54.804 54.000 -0.104 0.000 0.905 94 D CB -0.249 40.538 40.800 -0.022 0.000 1.044 94 D HN 0.373 nan 8.370 nan 0.000 0.487 95 K N -0.255 119.969 120.400 -0.294 0.000 2.284 95 K HA 0.262 4.566 4.320 -0.026 0.000 0.198 95 K C 1.587 177.961 176.600 -0.377 0.000 1.048 95 K CA 0.295 56.405 56.287 -0.296 0.000 0.987 95 K CB 0.602 33.016 32.500 -0.144 0.000 0.800 95 K HN 0.067 nan 8.250 nan 0.000 0.486 96 L N -0.798 120.226 121.223 -0.331 0.000 2.575 96 L HA 0.134 4.458 4.340 -0.026 0.000 0.228 96 L C 0.298 177.159 176.870 -0.016 0.000 1.075 96 L CA 0.043 54.794 54.840 -0.149 0.000 0.867 96 L CB -0.022 41.945 42.059 -0.153 0.000 1.097 96 L HN 0.283 nan 8.230 nan 0.000 0.485 97 H N -1.892 117.224 119.070 0.077 0.000 4.653 97 H HA -0.155 4.384 4.556 -0.029 0.000 0.118 97 H C 0.745 176.113 175.328 0.067 0.000 0.678 97 H CA 0.917 57.020 56.048 0.092 0.000 1.231 97 H CB -1.825 28.009 29.762 0.120 0.000 0.721 97 H HN 0.125 nan 8.280 nan 0.000 0.541 98 V N 3.972 123.913 119.914 0.044 0.000 2.798 98 V HA -0.137 3.967 4.120 -0.026 0.000 0.295 98 V C 1.090 177.096 176.094 -0.148 0.000 1.066 98 V CA 1.317 63.482 62.300 -0.225 0.000 1.244 98 V CB -0.251 31.260 31.823 -0.520 0.000 0.829 98 V HN 0.423 nan 8.190 nan 0.000 0.464 99 D N 7.931 128.267 120.400 -0.107 0.000 2.302 99 D HA 0.232 4.856 4.640 -0.026 0.000 0.248 99 D C -1.758 174.316 176.300 -0.377 0.000 1.094 99 D CA -2.406 51.513 54.000 -0.136 0.000 0.897 99 D CB 1.350 42.123 40.800 -0.044 0.000 1.200 99 D HN 0.366 nan 8.370 nan 0.000 0.429 100 P HA 0.061 nan 4.420 nan 0.000 0.237 100 P C 0.027 177.168 177.300 -0.265 0.000 1.723 100 P CA 0.086 62.868 63.100 -0.531 0.000 0.882 100 P CB 0.439 32.161 31.700 0.037 0.000 1.810 101 E N 1.196 121.248 120.200 -0.247 0.000 2.127 101 E HA -0.047 4.287 4.350 -0.026 0.000 0.191 101 E C 1.645 178.149 176.600 -0.160 0.000 0.964 101 E CA 0.792 57.112 56.400 -0.133 0.000 0.832 101 E CB -0.580 29.070 29.700 -0.083 0.000 0.790 101 E HN 0.017 nan 8.360 nan 0.000 0.465 102 N N 0.134 118.694 118.700 -0.233 0.000 2.348 102 N HA -0.146 4.578 4.740 -0.026 0.000 0.185 102 N C 1.173 176.590 175.510 -0.155 0.000 1.019 102 N CA 0.976 53.921 53.050 -0.175 0.000 0.880 102 N CB -0.163 38.263 38.487 -0.101 0.000 0.965 102 N HN 0.214 nan 8.380 nan 0.000 0.437 103 F N 1.716 121.648 119.950 -0.030 0.000 2.098 103 F HA 0.042 4.563 4.527 -0.010 0.000 0.294 103 F C 2.321 178.110 175.800 -0.018 0.000 1.107 103 F CA 0.454 58.422 58.000 -0.054 0.000 1.234 103 F CB -0.826 38.111 39.000 -0.104 0.000 1.002 103 F HN -0.159 nan 8.300 nan 0.000 0.472 104 K N 0.427 120.917 120.400 0.150 0.000 2.015 104 K HA -0.245 4.059 4.320 -0.026 0.000 0.220 104 K C 1.990 178.624 176.600 0.056 0.000 1.055 104 K CA 1.731 58.071 56.287 0.089 0.000 0.951 104 K CB -0.997 31.531 32.500 0.046 0.000 0.725 104 K HN 0.091 nan 8.250 nan 0.000 0.449 105 L N 0.682 121.893 121.223 -0.020 0.000 2.125 105 L HA -0.282 4.042 4.340 -0.026 0.000 0.234 105 L C 2.451 179.340 176.870 0.031 0.000 1.110 105 L CA 1.746 56.530 54.840 -0.092 0.000 0.832 105 L CB -1.359 40.562 42.059 -0.230 0.000 0.922 105 L HN 0.291 nan 8.230 nan 0.000 0.449 106 L N -0.391 120.883 121.223 0.085 0.000 2.156 106 L HA 0.027 4.352 4.340 -0.026 0.000 0.208 106 L C 2.396 179.340 176.870 0.124 0.000 1.095 106 L CA 1.872 56.785 54.840 0.122 0.000 0.770 106 L CB -1.091 41.064 42.059 0.161 0.000 0.914 106 L HN 0.273 nan 8.230 nan 0.000 0.439 107 G N -0.543 108.349 108.800 0.153 0.000 2.440 107 G HA2 -0.321 3.624 3.960 -0.026 0.000 0.218 107 G HA3 -0.321 3.624 3.960 -0.026 0.000 0.218 107 G C 1.475 176.441 174.900 0.110 0.000 1.154 107 G CA 1.038 46.237 45.100 0.164 0.000 0.767 107 G HN 0.530 nan 8.290 nan 0.000 0.552 108 N N -0.004 118.758 118.700 0.103 0.000 2.109 108 N HA -0.091 4.633 4.740 -0.026 0.000 0.188 108 N C 2.284 177.852 175.510 0.096 0.000 1.034 108 N CA 1.151 54.263 53.050 0.103 0.000 0.846 108 N CB -0.188 38.359 38.487 0.099 0.000 1.010 108 N HN 0.126 nan 8.380 nan 0.000 0.425 109 V N 2.541 122.521 119.914 0.109 0.000 2.453 109 V HA -0.207 3.897 4.120 -0.026 0.000 0.252 109 V C 2.272 178.383 176.094 0.030 0.000 1.068 109 V CA 1.195 63.550 62.300 0.092 0.000 1.070 109 V CB -0.451 31.449 31.823 0.127 0.000 0.664 109 V HN 0.387 nan 8.190 nan 0.000 0.461 110 L N -0.362 120.863 121.223 0.004 0.000 2.141 110 L HA -0.118 4.206 4.340 -0.026 0.000 0.209 110 L C 2.150 178.974 176.870 -0.077 0.000 1.094 110 L CA 1.444 56.242 54.840 -0.070 0.000 0.763 110 L CB 0.058 42.011 42.059 -0.177 0.000 0.908 110 L HN 0.295 nan 8.230 nan 0.000 0.437 111 V N -1.521 118.387 119.914 -0.010 0.000 2.825 111 V HA -0.107 3.997 4.120 -0.026 0.000 0.246 111 V C 2.481 178.577 176.094 0.002 0.000 1.068 111 V CA 0.975 63.286 62.300 0.019 0.000 1.088 111 V CB -0.048 31.883 31.823 0.179 0.000 0.733 111 V HN 0.263 nan 8.190 nan 0.000 0.468 112 V N 0.031 119.966 119.914 0.035 0.000 2.252 112 V HA -0.261 3.843 4.120 -0.026 0.000 0.249 112 V C 2.428 178.497 176.094 -0.041 0.000 1.056 112 V CA 2.128 64.442 62.300 0.023 0.000 1.022 112 V CB -1.222 30.622 31.823 0.036 0.000 0.641 112 V HN 0.363 nan 8.190 nan 0.000 0.445 113 V N 0.147 120.031 119.914 -0.050 0.000 2.282 113 V HA -0.293 3.811 4.120 -0.026 0.000 0.249 113 V C 2.540 178.579 176.094 -0.092 0.000 1.057 113 V CA 2.399 64.670 62.300 -0.048 0.000 1.032 113 V CB -0.640 31.165 31.823 -0.031 0.000 0.645 113 V HN 0.459 nan 8.190 nan 0.000 0.447 114 L N -0.024 121.055 121.223 -0.240 0.000 2.013 114 L HA -0.246 4.078 4.340 -0.026 0.000 0.212 114 L C 2.667 179.232 176.870 -0.509 0.000 1.073 114 L CA 1.924 56.521 54.840 -0.405 0.000 0.753 114 L CB -0.885 40.633 42.059 -0.901 0.000 0.890 114 L HN 0.417 nan 8.230 nan 0.000 0.432 115 A N -0.626 121.799 122.820 -0.659 0.000 2.070 115 A HA -0.201 4.103 4.320 -0.026 0.000 0.220 115 A C 2.401 179.964 177.584 -0.036 0.000 1.159 115 A CA 1.269 53.205 52.037 -0.168 0.000 0.656 115 A CB -0.510 18.577 19.000 0.144 0.000 0.800 115 A HN 0.325 nan 8.150 nan 0.000 0.453 116 R N -1.645 118.812 120.500 -0.071 0.000 2.073 116 R HA -0.109 4.215 4.340 -0.026 0.000 0.229 116 R C 1.806 178.002 176.300 -0.174 0.000 1.120 116 R CA 1.601 57.645 56.100 -0.092 0.000 0.967 116 R CB -0.246 29.999 30.300 -0.091 0.000 0.862 116 R HN 0.689 nan 8.270 nan 0.000 0.436 117 H N -2.094 116.851 119.070 -0.208 0.000 2.535 117 H HA 0.025 4.565 4.556 -0.027 0.000 0.273 117 H C 0.734 175.741 175.328 -0.535 0.000 0.983 117 H CA 1.290 57.091 56.048 -0.412 0.000 1.238 117 H CB 0.411 29.806 29.762 -0.612 0.000 1.412 117 H HN 0.344 nan 8.280 nan 0.000 0.562 118 H N -2.118 117.011 119.070 0.097 0.000 3.170 118 H HA 0.250 4.790 4.556 -0.027 0.000 0.264 118 H C 1.655 177.075 175.328 0.153 0.000 1.113 118 H CA 0.142 56.290 56.048 0.167 0.000 1.194 118 H CB 1.028 31.012 29.762 0.370 0.000 1.553 118 H HN 0.404 nan 8.280 nan 0.000 0.538 119 G N 1.142 110.041 108.800 0.165 0.000 2.651 119 G HA2 -0.463 3.481 3.960 -0.026 0.000 0.315 119 G HA3 -0.463 3.481 3.960 -0.026 0.000 0.315 119 G C 1.720 176.729 174.900 0.182 0.000 1.258 119 G CA 1.504 46.683 45.100 0.132 0.000 1.002 119 G HN 0.597 nan 8.290 nan 0.000 0.551 120 S N 0.040 115.822 115.700 0.136 0.000 2.481 120 S HA 0.100 4.554 4.470 -0.026 0.000 0.231 120 S C 1.780 176.461 174.600 0.134 0.000 0.996 120 S CA 1.680 59.950 58.200 0.116 0.000 0.942 120 S CB 0.089 63.336 63.200 0.077 0.000 0.768 120 S HN 0.662 nan 8.310 nan 0.000 0.520 121 E N 0.142 120.455 120.200 0.189 0.000 2.268 121 E HA -0.010 4.324 4.350 -0.026 0.000 0.195 121 E C -0.163 176.557 176.600 0.200 0.000 0.995 121 E CA 0.366 56.891 56.400 0.209 0.000 0.836 121 E CB -0.092 29.779 29.700 0.286 0.000 0.763 121 E HN 0.637 nan 8.360 nan 0.000 0.491 122 F N 2.876 122.847 119.950 0.035 0.000 2.659 122 F HA 0.014 4.524 4.527 -0.030 0.000 0.360 122 F C 0.402 176.151 175.800 -0.084 0.000 1.218 122 F CA -0.302 57.621 58.000 -0.128 0.000 1.317 122 F CB -0.718 38.243 39.000 -0.065 0.000 1.697 122 F HN -0.258 nan 8.300 nan 0.000 0.637 123 T N 2.436 116.869 114.554 -0.200 0.000 2.946 123 T HA 0.002 4.337 4.350 -0.026 0.000 0.312 123 T C -1.372 173.164 174.700 -0.273 0.000 1.066 123 T CA -1.078 60.921 62.100 -0.168 0.000 1.138 123 T CB 0.869 69.669 68.868 -0.115 0.000 1.014 123 T HN 0.257 nan 8.240 nan 0.000 0.544 124 P HA -0.145 nan 4.420 nan 0.000 0.219 124 P C 1.538 178.736 177.300 -0.169 0.000 1.153 124 P CA 0.675 63.687 63.100 -0.147 0.000 0.865 124 P CB -0.006 31.649 31.700 -0.076 0.000 0.788 125 L N -1.847 119.286 121.223 -0.150 0.000 2.478 125 L HA 0.007 4.331 4.340 -0.026 0.000 0.223 125 L C 1.732 178.495 176.870 -0.177 0.000 1.140 125 L CA 1.208 55.969 54.840 -0.132 0.000 0.842 125 L CB -0.791 41.216 42.059 -0.087 0.000 0.953 125 L HN 0.033 nan 8.230 nan 0.000 0.452 126 L N -1.032 120.019 121.223 -0.286 0.000 2.513 126 L HA 0.019 4.343 4.340 -0.026 0.000 0.222 126 L C 2.384 178.971 176.870 -0.472 0.000 1.096 126 L CA 0.762 55.402 54.840 -0.333 0.000 0.857 126 L CB -0.079 41.751 42.059 -0.383 0.000 1.026 126 L HN 0.184 nan 8.230 nan 0.000 0.469 127 Q N -0.611 118.766 119.800 -0.704 0.000 2.045 127 Q HA -0.272 4.052 4.340 -0.026 0.000 0.206 127 Q C 2.172 178.122 176.000 -0.084 0.000 0.991 127 Q CA 2.153 57.680 55.803 -0.460 0.000 0.851 127 Q CB -0.222 28.339 28.738 -0.295 0.000 0.911 127 Q HN 0.656 nan 8.270 nan 0.000 0.418 128 A N 0.986 123.743 122.820 -0.104 0.000 1.855 128 A HA -0.201 4.103 4.320 -0.026 0.000 0.215 128 A C 1.726 179.288 177.584 -0.036 0.000 1.191 128 A CA 1.207 53.217 52.037 -0.045 0.000 0.613 128 A CB -0.502 18.463 19.000 -0.058 0.000 0.829 128 A HN 0.313 nan 8.150 nan 0.000 0.442 129 E N -0.229 119.921 120.200 -0.082 0.000 2.223 129 E HA -0.299 4.035 4.350 -0.026 0.000 0.249 129 E C 1.519 178.046 176.600 -0.120 0.000 1.008 129 E CA 1.940 58.253 56.400 -0.145 0.000 0.975 129 E CB -1.214 28.364 29.700 -0.204 0.000 0.901 129 E HN 0.589 nan 8.360 nan 0.000 0.537 130 F N 1.639 121.581 119.950 -0.013 0.000 2.271 130 F HA -0.199 4.311 4.527 -0.029 0.000 0.302 130 F C 2.708 178.549 175.800 0.068 0.000 1.063 130 F CA 1.280 59.316 58.000 0.060 0.000 1.362 130 F CB -0.251 38.847 39.000 0.163 0.000 1.060 130 F HN 0.087 nan 8.300 nan 0.000 0.521 131 Q N 0.329 120.240 119.800 0.186 0.000 2.119 131 Q HA -0.151 4.173 4.340 -0.026 0.000 0.201 131 Q C 2.174 178.228 176.000 0.091 0.000 0.972 131 Q CA 1.248 57.130 55.803 0.132 0.000 0.847 131 Q CB -0.312 28.474 28.738 0.079 0.000 0.903 131 Q HN 0.438 nan 8.270 nan 0.000 0.433 132 K N -0.185 120.242 120.400 0.045 0.000 2.001 132 K HA -0.072 4.232 4.320 -0.026 0.000 0.208 132 K C 2.230 178.849 176.600 0.032 0.000 1.048 132 K CA 1.141 57.439 56.287 0.018 0.000 0.932 132 K CB -0.170 32.318 32.500 -0.021 0.000 0.715 132 K HN -0.056 nan 8.250 nan 0.000 0.437 133 V N 1.614 121.544 119.914 0.028 0.000 2.287 133 V HA -0.239 3.865 4.120 -0.026 0.000 0.248 133 V C 2.288 178.459 176.094 0.127 0.000 1.053 133 V CA 2.092 64.422 62.300 0.050 0.000 1.027 133 V CB -0.507 31.344 31.823 0.047 0.000 0.646 133 V HN 0.286 nan 8.190 nan 0.000 0.447 134 V N -1.417 118.629 119.914 0.220 0.000 3.078 134 V HA -0.027 4.077 4.120 -0.026 0.000 0.265 134 V C 2.204 178.378 176.094 0.134 0.000 1.122 134 V CA 1.617 64.069 62.300 0.253 0.000 1.141 134 V CB -1.231 30.748 31.823 0.261 0.000 0.735 134 V HN 0.387 nan 8.190 nan 0.000 0.498 135 A N 1.440 124.314 122.820 0.089 0.000 1.878 135 A HA 0.265 4.569 4.320 -0.026 0.000 0.213 135 A C 2.339 179.941 177.584 0.031 0.000 1.192 135 A CA 1.312 53.383 52.037 0.058 0.000 0.619 135 A CB -1.268 17.759 19.000 0.045 0.000 0.837 135 A HN 0.600 nan 8.150 nan 0.000 0.446 136 G N -0.537 108.274 108.800 0.017 0.000 2.408 136 G HA2 -0.055 3.889 3.960 -0.026 0.000 0.217 136 G HA3 -0.055 3.889 3.960 -0.026 0.000 0.217 136 G C 1.427 176.306 174.900 -0.035 0.000 1.150 136 G CA 1.254 46.357 45.100 0.005 0.000 0.776 136 G HN 0.291 nan 8.290 nan 0.000 0.542 137 V N 1.375 121.230 119.914 -0.099 0.000 2.548 137 V HA -0.032 4.072 4.120 -0.026 0.000 0.249 137 V C 3.244 179.163 176.094 -0.291 0.000 1.055 137 V CA 1.637 63.753 62.300 -0.306 0.000 1.065 137 V CB -0.518 30.986 31.823 -0.533 0.000 0.681 137 V HN 0.449 nan 8.190 nan 0.000 0.462 138 A N 0.723 123.484 122.820 -0.098 0.000 1.972 138 A HA -0.205 4.100 4.320 -0.026 0.000 0.219 138 A C 2.015 179.603 177.584 0.006 0.000 1.169 138 A CA 2.130 54.167 52.037 0.000 0.000 0.635 138 A CB -0.487 18.573 19.000 0.101 0.000 0.810 138 A HN 0.616 nan 8.150 nan 0.000 0.446 139 N N 0.081 118.778 118.700 -0.005 0.000 2.336 139 N HA 0.119 4.843 4.740 -0.026 0.000 0.177 139 N C 1.855 177.402 175.510 0.061 0.000 1.018 139 N CA 1.195 54.263 53.050 0.030 0.000 0.878 139 N CB -0.762 37.743 38.487 0.030 0.000 0.997 139 N HN 0.391 nan 8.380 nan 0.000 0.433 140 A N 2.320 125.166 122.820 0.042 0.000 1.862 140 A HA -0.201 4.103 4.320 -0.026 0.000 0.217 140 A C 2.184 179.784 177.584 0.027 0.000 1.251 140 A CA 1.599 53.695 52.037 0.099 0.000 0.673 140 A CB -1.280 17.774 19.000 0.089 0.000 0.843 140 A HN 0.246 nan 8.150 nan 0.000 0.458 141 L N -1.176 119.903 121.223 -0.239 0.000 2.085 141 L HA -0.323 4.001 4.340 -0.026 0.000 0.218 141 L C 2.847 179.601 176.870 -0.194 0.000 1.080 141 L CA 1.491 56.068 54.840 -0.438 0.000 0.776 141 L CB -0.514 40.786 42.059 -1.266 0.000 0.891 141 L HN 0.554 nan 8.230 nan 0.000 0.437 142 A N -1.985 120.819 122.820 -0.026 0.000 2.235 142 A HA -0.158 4.146 4.320 -0.026 0.000 0.208 142 A C 1.685 179.333 177.584 0.107 0.000 1.172 142 A CA 0.666 52.816 52.037 0.189 0.000 0.786 142 A CB -0.701 18.435 19.000 0.227 0.000 0.804 142 A HN 0.431 nan 8.150 nan 0.000 0.479 143 H N 0.074 119.164 119.070 0.033 0.000 2.325 143 H HA -0.128 4.413 4.556 -0.024 0.000 0.293 143 H C 1.456 176.809 175.328 0.042 0.000 1.106 143 H CA 2.088 58.154 56.048 0.031 0.000 1.247 143 H CB -0.003 29.769 29.762 0.017 0.000 1.359 143 H HN 0.481 nan 8.280 nan 0.000 0.488 144 R N 0.000 120.603 120.500 0.172 0.000 2.786 144 R HA 0.000 4.324 4.340 -0.026 0.000 0.208 144 R CA 0.000 56.173 56.100 0.121 0.000 0.921 144 R CB 0.000 30.365 30.300 0.108 0.000 0.687 144 R HN 0.000 nan 8.270 nan 0.000 0.535