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 2d4u_1_A DATA FIRST_RESID 21 DATA SEQUENCE GPLGSGGLFF NALKNCKENF TVLQTIRQQQ STLNGSWVAL LQTRNTLNRA DATA SEQUENCE GIRYMMDQNN IGSGSTVAEL MESASISLKQ AEKNWADYEA LPRDPRQSTA DATA SEQUENCE AAAEIKRNYD IYHNALAELI QLLGAGKINE FFDQPTQGYQ DGFEKQYVAY DATA SEQUENCE MEQNDRLHDI AVSDNNA 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 21 G HA2 0.000 nan 3.960 nan 0.000 0.244 21 G HA3 0.000 3.957 3.960 -0.004 0.000 0.244 21 G C 0.000 174.908 174.900 0.013 0.000 0.946 21 G CA 0.000 45.107 45.100 0.012 0.000 0.502 22 P HA 0.104 nan 4.420 nan 0.000 0.288 22 P C 0.082 177.388 177.300 0.010 0.000 1.448 22 P CA 0.239 63.344 63.100 0.008 0.000 0.764 22 P CB -0.040 31.663 31.700 0.006 0.000 1.472 23 L N -0.279 120.954 121.223 0.016 0.000 2.317 23 L HA 0.571 4.908 4.340 -0.004 0.000 0.281 23 L C 0.824 177.709 176.870 0.026 0.000 1.024 23 L CA -0.710 54.143 54.840 0.021 0.000 0.810 23 L CB 1.874 43.950 42.059 0.029 0.000 1.240 23 L HN 0.047 nan 8.230 nan 0.000 0.427 24 G N 1.445 110.260 108.800 0.025 0.000 2.580 24 G HA2 0.207 4.164 3.960 -0.004 0.000 0.278 24 G HA3 0.207 4.164 3.960 -0.004 0.000 0.278 24 G C 0.742 175.670 174.900 0.048 0.000 1.212 24 G CA -0.186 44.930 45.100 0.027 0.000 0.939 24 G HN 0.750 nan 8.290 nan 0.000 0.513 25 S N 0.106 115.832 115.700 0.043 0.000 2.368 25 S HA -0.127 4.340 4.470 -0.004 0.000 0.225 25 S C 2.575 177.236 174.600 0.102 0.000 1.030 25 S CA 1.403 59.642 58.200 0.066 0.000 0.999 25 S CB -0.550 62.672 63.200 0.037 0.000 0.844 25 S HN 0.832 nan 8.310 nan 0.000 0.459 26 G N 1.528 110.365 108.800 0.062 0.000 2.446 26 G HA2 -0.087 3.871 3.960 -0.004 0.000 0.217 26 G HA3 -0.087 3.871 3.960 -0.004 0.000 0.217 26 G C 1.451 176.460 174.900 0.182 0.000 1.168 26 G CA 0.976 46.122 45.100 0.077 0.000 0.771 26 G HN 0.567 nan 8.290 nan 0.000 0.551 27 G N 0.784 109.658 108.800 0.124 0.000 2.421 27 G HA2 -0.129 3.829 3.960 -0.004 0.000 0.216 27 G HA3 -0.129 3.829 3.960 -0.004 0.000 0.216 27 G C 1.834 176.855 174.900 0.201 0.000 1.171 27 G CA 0.732 45.919 45.100 0.145 0.000 0.775 27 G HN 0.416 nan 8.290 nan 0.000 0.543 28 L N -0.726 120.592 121.223 0.158 0.000 2.042 28 L HA -0.057 4.281 4.340 -0.004 0.000 0.210 28 L C 2.566 179.536 176.870 0.166 0.000 1.076 28 L CA 1.242 56.163 54.840 0.134 0.000 0.749 28 L CB -0.429 41.692 42.059 0.103 0.000 0.893 28 L HN 0.277 nan 8.230 nan 0.000 0.432 29 F N 0.094 120.089 119.950 0.075 0.000 2.113 29 F HA -0.281 4.244 4.527 -0.004 0.000 0.297 29 F C 2.332 178.184 175.800 0.087 0.000 1.103 29 F CA 1.372 59.410 58.000 0.065 0.000 1.248 29 F CB -0.369 38.669 39.000 0.064 0.000 0.999 29 F HN -0.051 nan 8.300 nan 0.000 0.475 30 F N 1.478 121.569 119.950 0.235 0.000 2.134 30 F HA -0.244 4.281 4.527 -0.004 0.000 0.299 30 F C 2.524 178.301 175.800 -0.039 0.000 1.097 30 F CA 2.258 60.318 58.000 0.099 0.000 1.264 30 F CB -0.910 38.170 39.000 0.134 0.000 1.001 30 F HN 0.155 nan 8.300 nan 0.000 0.479 31 N N 0.379 119.166 118.700 0.145 0.000 2.142 31 N HA -0.192 4.545 4.740 -0.004 0.000 0.186 31 N C 1.988 177.428 175.510 -0.116 0.000 1.023 31 N CA 1.159 54.222 53.050 0.021 0.000 0.852 31 N CB -0.224 38.318 38.487 0.091 0.000 0.998 31 N HN 0.387 nan 8.380 nan 0.000 0.424 32 A N 1.838 124.576 122.820 -0.135 0.000 1.902 32 A HA -0.067 4.250 4.320 -0.004 0.000 0.217 32 A C 2.299 179.714 177.584 -0.281 0.000 1.181 32 A CA 0.637 52.565 52.037 -0.181 0.000 0.623 32 A CB -0.715 18.184 19.000 -0.167 0.000 0.818 32 A HN 0.417 nan 8.150 nan 0.000 0.443 33 L N -0.847 120.110 121.223 -0.443 0.000 2.093 33 L HA -0.146 4.191 4.340 -0.004 0.000 0.208 33 L C 2.548 179.196 176.870 -0.370 0.000 1.085 33 L CA 1.915 56.471 54.840 -0.474 0.000 0.755 33 L CB -0.355 41.313 42.059 -0.651 0.000 0.904 33 L HN 0.500 nan 8.230 nan 0.000 0.435 34 K N -0.063 120.085 120.400 -0.419 0.000 2.002 34 K HA -0.223 4.094 4.320 -0.004 0.000 0.209 34 K C 1.824 178.306 176.600 -0.196 0.000 1.048 34 K CA 1.852 57.931 56.287 -0.346 0.000 0.930 34 K CB 0.029 32.311 32.500 -0.364 0.000 0.714 34 K HN 0.276 nan 8.250 nan 0.000 0.438 35 N N 0.685 119.288 118.700 -0.161 0.000 2.120 35 N HA -0.173 4.565 4.740 -0.004 0.000 0.188 35 N C 1.892 177.349 175.510 -0.089 0.000 1.024 35 N CA 1.138 54.127 53.050 -0.102 0.000 0.852 35 N CB -0.820 37.617 38.487 -0.083 0.000 1.003 35 N HN 0.313 nan 8.380 nan 0.000 0.424 36 C N 1.230 120.462 119.300 -0.114 0.000 2.413 36 C HA -0.044 4.413 4.460 -0.004 0.000 0.276 36 C C 2.504 177.472 174.990 -0.036 0.000 1.236 36 C CA 0.899 59.869 59.018 -0.079 0.000 1.735 36 C CB -0.845 26.824 27.740 -0.118 0.000 2.031 36 C HN 0.390 nan 8.230 nan 0.000 0.474 37 K N 0.280 120.628 120.400 -0.087 0.000 2.211 37 K HA -0.164 4.154 4.320 -0.004 0.000 0.203 37 K C 2.216 178.825 176.600 0.015 0.000 1.050 37 K CA 1.674 57.926 56.287 -0.058 0.000 0.945 37 K CB -0.235 32.191 32.500 -0.122 0.000 0.732 37 K HN 0.782 nan 8.250 nan 0.000 0.451 38 E N 0.209 120.398 120.200 -0.018 0.000 2.076 38 E HA -0.168 4.180 4.350 -0.004 0.000 0.190 38 E C 1.382 177.989 176.600 0.011 0.000 0.979 38 E CA 0.915 57.311 56.400 -0.007 0.000 0.807 38 E CB 0.050 29.730 29.700 -0.033 0.000 0.761 38 E HN 0.230 nan 8.360 nan 0.000 0.454 39 N N 0.342 119.046 118.700 0.007 0.000 2.166 39 N HA -0.151 4.587 4.740 -0.004 0.000 0.186 39 N C 1.629 177.151 175.510 0.020 0.000 1.019 39 N CA 1.021 54.066 53.050 -0.007 0.000 0.856 39 N CB -0.525 37.948 38.487 -0.024 0.000 0.993 39 N HN 0.230 nan 8.380 nan 0.000 0.426 40 F N 1.986 121.896 119.950 -0.068 0.000 2.102 40 F HA -0.156 4.369 4.527 -0.004 0.000 0.298 40 F C 2.324 178.099 175.800 -0.042 0.000 1.105 40 F CA 1.269 59.237 58.000 -0.053 0.000 1.239 40 F CB -0.561 38.407 39.000 -0.053 0.000 0.991 40 F HN -0.067 nan 8.300 nan 0.000 0.474 41 T N -0.008 114.648 114.554 0.171 0.000 2.759 41 T HA -0.172 4.176 4.350 -0.004 0.000 0.269 41 T C 2.129 176.798 174.700 -0.051 0.000 1.042 41 T CA 1.502 63.643 62.100 0.069 0.000 1.140 41 T CB -0.507 68.408 68.868 0.078 0.000 0.864 41 T HN 0.117 nan 8.240 nan 0.000 0.455 42 V N 1.340 121.217 119.914 -0.062 0.000 2.295 42 V HA -0.100 4.017 4.120 -0.004 0.000 0.246 42 V C 2.471 178.494 176.094 -0.118 0.000 1.049 42 V CA 1.432 63.685 62.300 -0.079 0.000 1.024 42 V CB -0.545 31.234 31.823 -0.073 0.000 0.648 42 V HN 0.461 nan 8.190 nan 0.000 0.447 43 L N -0.180 120.932 121.223 -0.185 0.000 2.093 43 L HA -0.226 4.112 4.340 -0.004 0.000 0.208 43 L C 2.651 179.381 176.870 -0.233 0.000 1.085 43 L CA 2.004 56.724 54.840 -0.201 0.000 0.755 43 L CB -0.585 41.320 42.059 -0.257 0.000 0.904 43 L HN 0.497 nan 8.230 nan 0.000 0.435 44 Q N -0.200 119.395 119.800 -0.341 0.000 2.046 44 Q HA -0.192 4.145 4.340 -0.004 0.000 0.200 44 Q C 1.982 177.913 176.000 -0.116 0.000 0.975 44 Q CA 2.263 57.909 55.803 -0.261 0.000 0.836 44 Q CB -0.056 28.531 28.738 -0.251 0.000 0.896 44 Q HN 0.332 nan 8.270 nan 0.000 0.428 45 T N 1.179 115.678 114.554 -0.092 0.000 2.684 45 T HA -0.157 4.191 4.350 -0.004 0.000 0.267 45 T C 1.719 176.402 174.700 -0.029 0.000 1.036 45 T CA 1.519 63.589 62.100 -0.051 0.000 1.148 45 T CB -0.173 68.666 68.868 -0.049 0.000 0.863 45 T HN 0.207 nan 8.240 nan 0.000 0.436 46 I N 0.962 121.509 120.570 -0.038 0.000 2.315 46 I HA -0.026 4.141 4.170 -0.004 0.000 0.248 46 I C 2.507 178.631 176.117 0.011 0.000 1.117 46 I CA 0.865 62.157 61.300 -0.013 0.000 1.404 46 I CB -0.587 37.395 38.000 -0.029 0.000 1.071 46 I HN 0.094 nan 8.210 nan 0.000 0.419 47 R N 0.417 120.907 120.500 -0.016 0.000 2.075 47 R HA -0.192 4.145 4.340 -0.004 0.000 0.232 47 R C 2.125 178.444 176.300 0.031 0.000 1.126 47 R CA 1.567 57.667 56.100 -0.000 0.000 0.963 47 R CB -0.385 29.895 30.300 -0.034 0.000 0.858 47 R HN 0.267 nan 8.270 nan 0.000 0.435 48 Q N 0.972 120.784 119.800 0.021 0.000 2.079 48 Q HA -0.093 4.244 4.340 -0.004 0.000 0.200 48 Q C 2.145 178.196 176.000 0.085 0.000 0.974 48 Q CA 1.883 57.709 55.803 0.039 0.000 0.840 48 Q CB -0.108 28.636 28.738 0.011 0.000 0.898 48 Q HN 0.478 nan 8.270 nan 0.000 0.430 49 Q N -0.510 119.357 119.800 0.111 0.000 2.170 49 Q HA -0.225 4.113 4.340 -0.004 0.000 0.203 49 Q C 2.010 178.165 176.000 0.259 0.000 0.976 49 Q CA 1.571 57.514 55.803 0.234 0.000 0.858 49 Q CB -0.115 28.806 28.738 0.305 0.000 0.907 49 Q HN 0.511 nan 8.270 nan 0.000 0.433 50 Q N 0.337 120.245 119.800 0.180 0.000 2.049 50 Q HA -0.159 4.178 4.340 -0.004 0.000 0.198 50 Q C 2.171 178.269 176.000 0.163 0.000 0.971 50 Q CA 1.725 57.623 55.803 0.158 0.000 0.833 50 Q CB -0.038 28.757 28.738 0.095 0.000 0.896 50 Q HN 0.379 nan 8.270 nan 0.000 0.434 51 S N -0.045 115.734 115.700 0.131 0.000 2.383 51 S HA -0.155 4.312 4.470 -0.004 0.000 0.227 51 S C 2.128 176.816 174.600 0.147 0.000 1.026 51 S CA 1.615 59.892 58.200 0.127 0.000 0.981 51 S CB -0.994 62.260 63.200 0.089 0.000 0.818 51 S HN 0.641 nan 8.310 nan 0.000 0.472 52 T N 0.620 115.263 114.554 0.148 0.000 2.737 52 T HA 0.043 4.391 4.350 -0.004 0.000 0.265 52 T C 1.760 176.568 174.700 0.180 0.000 1.038 52 T CA 1.067 63.260 62.100 0.155 0.000 1.144 52 T CB -0.852 68.103 68.868 0.144 0.000 0.866 52 T HN 0.231 nan 8.240 nan 0.000 0.434 53 L N 2.287 123.608 121.223 0.163 0.000 2.042 53 L HA -0.007 4.331 4.340 -0.004 0.000 0.210 53 L C 2.261 179.355 176.870 0.375 0.000 1.076 53 L CA 1.652 56.568 54.840 0.126 0.000 0.749 53 L CB -1.199 40.819 42.059 -0.068 0.000 0.893 53 L HN 0.377 nan 8.230 nan 0.000 0.432 54 N N -1.241 117.693 118.700 0.390 0.000 2.104 54 N HA -0.174 4.564 4.740 -0.004 0.000 0.190 54 N C 1.726 177.420 175.510 0.308 0.000 1.024 54 N CA 0.974 54.287 53.050 0.439 0.000 0.853 54 N CB -0.380 38.303 38.487 0.327 0.000 1.008 54 N HN 0.517 nan 8.380 nan 0.000 0.424 55 G N -0.031 108.905 108.800 0.226 0.000 2.408 55 G HA2 -0.236 3.722 3.960 -0.004 0.000 0.217 55 G HA3 -0.236 3.722 3.960 -0.004 0.000 0.217 55 G C 1.570 176.579 174.900 0.181 0.000 1.150 55 G CA 0.702 45.899 45.100 0.163 0.000 0.776 55 G HN 0.241 nan 8.290 nan 0.000 0.542 56 S N -0.870 114.975 115.700 0.242 0.000 2.355 56 S HA -0.115 4.352 4.470 -0.004 0.000 0.222 56 S C 1.876 176.652 174.600 0.293 0.000 1.031 56 S CA 1.382 59.745 58.200 0.272 0.000 0.993 56 S CB -0.468 62.942 63.200 0.350 0.000 0.859 56 S HN 0.627 nan 8.310 nan 0.000 0.453 57 W N 1.459 122.826 121.300 0.113 0.000 2.335 57 W HA -0.170 4.488 4.660 -0.003 0.000 0.311 57 W C 1.791 178.311 176.519 0.002 0.000 1.213 57 W CA 1.208 58.578 57.345 0.042 0.000 1.274 57 W CB -0.290 29.169 29.460 -0.003 0.000 1.148 57 W HN 0.139 nan 8.180 nan 0.000 0.498 58 V N 1.602 121.506 119.914 -0.016 0.000 2.295 58 V HA -0.308 3.809 4.120 -0.004 0.000 0.246 58 V C 2.637 178.660 176.094 -0.117 0.000 1.049 58 V CA 2.257 64.448 62.300 -0.182 0.000 1.024 58 V CB -1.543 30.236 31.823 -0.073 0.000 0.648 58 V HN 0.351 nan 8.190 nan 0.000 0.447 59 A N -0.337 122.469 122.820 -0.022 0.000 1.933 59 A HA -0.142 4.175 4.320 -0.004 0.000 0.218 59 A C 2.191 179.731 177.584 -0.073 0.000 1.175 59 A CA 1.706 53.727 52.037 -0.026 0.000 0.628 59 A CB -0.502 18.515 19.000 0.028 0.000 0.814 59 A HN 0.518 nan 8.150 nan 0.000 0.444 60 L N -0.756 120.420 121.223 -0.080 0.000 2.017 60 L HA -0.178 4.159 4.340 -0.004 0.000 0.208 60 L C 2.531 179.300 176.870 -0.167 0.000 1.073 60 L CA 1.120 55.834 54.840 -0.209 0.000 0.745 60 L CB -0.611 41.278 42.059 -0.283 0.000 0.894 60 L HN 0.346 nan 8.230 nan 0.000 0.432 61 L N -0.797 120.326 121.223 -0.167 0.000 2.083 61 L HA -0.224 4.114 4.340 -0.004 0.000 0.209 61 L C 2.883 179.670 176.870 -0.138 0.000 1.083 61 L CA 1.118 55.842 54.840 -0.194 0.000 0.752 61 L CB -0.563 41.238 42.059 -0.430 0.000 0.899 61 L HN 0.365 nan 8.230 nan 0.000 0.433 62 Q N -0.598 119.123 119.800 -0.133 0.000 2.084 62 Q HA -0.165 4.173 4.340 -0.004 0.000 0.202 62 Q C 2.250 178.203 176.000 -0.079 0.000 0.978 62 Q CA 2.050 57.797 55.803 -0.093 0.000 0.844 62 Q CB -0.512 28.181 28.738 -0.076 0.000 0.898 62 Q HN 0.511 nan 8.270 nan 0.000 0.426 63 T N 1.209 115.704 114.554 -0.099 0.000 2.684 63 T HA -0.188 4.159 4.350 -0.004 0.000 0.267 63 T C 1.856 176.498 174.700 -0.095 0.000 1.036 63 T CA 1.578 63.614 62.100 -0.106 0.000 1.148 63 T CB -0.221 68.549 68.868 -0.163 0.000 0.863 63 T HN 0.294 nan 8.240 nan 0.000 0.436 64 R N 1.025 121.467 120.500 -0.098 0.000 2.091 64 R HA -0.141 4.196 4.340 -0.004 0.000 0.238 64 R C 2.367 178.646 176.300 -0.035 0.000 1.136 64 R CA 1.929 57.997 56.100 -0.054 0.000 0.959 64 R CB -0.316 30.001 30.300 0.028 0.000 0.856 64 R HN 0.336 nan 8.270 nan 0.000 0.437 65 N N -0.684 117.994 118.700 -0.037 0.000 2.142 65 N HA -0.110 4.627 4.740 -0.004 0.000 0.186 65 N C 1.360 176.866 175.510 -0.007 0.000 1.023 65 N CA 2.168 55.204 53.050 -0.022 0.000 0.852 65 N CB -0.191 38.275 38.487 -0.035 0.000 0.998 65 N HN 0.114 nan 8.380 nan 0.000 0.424 66 T N 0.727 115.271 114.554 -0.016 0.000 2.720 66 T HA -0.094 4.254 4.350 -0.004 0.000 0.268 66 T C 1.800 176.513 174.700 0.021 0.000 1.037 66 T CA 1.112 63.210 62.100 -0.004 0.000 1.144 66 T CB -0.303 68.555 68.868 -0.018 0.000 0.864 66 T HN 0.188 nan 8.240 nan 0.000 0.444 67 L N 0.966 122.204 121.223 0.026 0.000 2.093 67 L HA -0.089 4.248 4.340 -0.004 0.000 0.208 67 L C 2.608 179.573 176.870 0.158 0.000 1.085 67 L CA 0.898 55.799 54.840 0.102 0.000 0.755 67 L CB -0.526 41.571 42.059 0.064 0.000 0.904 67 L HN 0.209 nan 8.230 nan 0.000 0.435 68 N N 0.260 119.005 118.700 0.076 0.000 2.188 68 N HA -0.133 4.604 4.740 -0.004 0.000 0.184 68 N C 1.937 177.521 175.510 0.124 0.000 1.018 68 N CA 1.083 54.194 53.050 0.102 0.000 0.858 68 N CB -0.132 38.391 38.487 0.060 0.000 0.989 68 N HN 0.310 nan 8.380 nan 0.000 0.426 69 R N 0.733 121.281 120.500 0.080 0.000 2.096 69 R HA 0.009 4.346 4.340 -0.004 0.000 0.235 69 R C 2.193 178.540 176.300 0.079 0.000 1.127 69 R CA 1.246 57.388 56.100 0.070 0.000 0.968 69 R CB -0.259 30.064 30.300 0.039 0.000 0.861 69 R HN 0.167 nan 8.270 nan 0.000 0.440 70 A N 0.612 123.472 122.820 0.067 0.000 1.933 70 A HA -0.087 4.230 4.320 -0.004 0.000 0.218 70 A C 2.358 179.969 177.584 0.045 0.000 1.175 70 A CA 1.758 53.813 52.037 0.030 0.000 0.628 70 A CB -1.030 17.956 19.000 -0.023 0.000 0.814 70 A HN 0.473 nan 8.150 nan 0.000 0.444 71 G N -0.261 108.598 108.800 0.098 0.000 2.408 71 G HA2 -0.134 3.823 3.960 -0.004 0.000 0.217 71 G HA3 -0.134 3.823 3.960 -0.004 0.000 0.217 71 G C 1.529 176.682 174.900 0.422 0.000 1.150 71 G CA 1.018 46.253 45.100 0.226 0.000 0.776 71 G HN 0.465 nan 8.290 nan 0.000 0.542 72 I N 0.054 120.790 120.570 0.277 0.000 2.163 72 I HA -0.116 4.052 4.170 -0.004 0.000 0.240 72 I C 2.826 179.033 176.117 0.149 0.000 1.081 72 I CA 1.104 62.524 61.300 0.200 0.000 1.353 72 I CB -0.099 37.980 38.000 0.132 0.000 1.054 72 I HN 0.084 nan 8.210 nan 0.000 0.407 73 R N 0.574 121.147 120.500 0.121 0.000 2.105 73 R HA -0.266 4.071 4.340 -0.004 0.000 0.239 73 R C 2.236 178.592 176.300 0.093 0.000 1.135 73 R CA 1.812 57.960 56.100 0.080 0.000 0.967 73 R CB -1.107 29.229 30.300 0.060 0.000 0.861 73 R HN 0.433 nan 8.270 nan 0.000 0.442 74 Y N -0.111 120.208 120.300 0.031 0.000 2.145 74 Y HA -0.153 4.385 4.550 -0.021 0.000 0.286 74 Y C 2.002 177.928 175.900 0.043 0.000 1.145 74 Y CA 2.273 60.388 58.100 0.025 0.000 1.148 74 Y CB -0.115 38.356 38.460 0.019 0.000 0.981 74 Y HN 0.041 nan 8.280 nan 0.000 0.507 75 M N -0.726 118.967 119.600 0.155 0.000 2.374 75 M HA -0.226 4.251 4.480 -0.004 0.000 0.264 75 M C 1.882 178.152 176.300 -0.050 0.000 1.067 75 M CA 1.143 56.463 55.300 0.033 0.000 1.103 75 M CB -0.102 32.545 32.600 0.079 0.000 1.402 75 M HN 0.396 nan 8.290 nan 0.000 0.444 76 M N -0.603 118.981 119.600 -0.026 0.000 2.236 76 M HA -0.115 4.362 4.480 -0.004 0.000 0.266 76 M C 1.095 177.348 176.300 -0.079 0.000 1.070 76 M CA 1.296 56.574 55.300 -0.038 0.000 1.137 76 M CB -0.803 31.792 32.600 -0.009 0.000 1.378 76 M HN 0.124 nan 8.290 nan 0.000 0.426 77 D N 0.338 120.666 120.400 -0.121 0.000 2.264 77 D HA -0.113 4.525 4.640 -0.004 0.000 0.208 77 D C 2.148 178.333 176.300 -0.191 0.000 0.966 77 D CA 0.735 54.646 54.000 -0.148 0.000 0.864 77 D CB -0.049 40.649 40.800 -0.170 0.000 0.933 77 D HN 0.312 nan 8.370 nan 0.000 0.499 78 Q N 0.503 120.158 119.800 -0.242 0.000 2.084 78 Q HA -0.062 4.275 4.340 -0.004 0.000 0.202 78 Q C 0.674 176.600 176.000 -0.122 0.000 0.978 78 Q CA 0.850 56.524 55.803 -0.215 0.000 0.844 78 Q CB -0.326 28.290 28.738 -0.204 0.000 0.898 78 Q HN 0.325 nan 8.270 nan 0.000 0.426 79 N N 1.365 120.008 118.700 -0.095 0.000 2.455 79 N HA 0.073 4.810 4.740 -0.004 0.000 0.258 79 N C -0.313 175.163 175.510 -0.056 0.000 1.158 79 N CA -0.096 52.916 53.050 -0.064 0.000 0.893 79 N CB -0.165 38.291 38.487 -0.051 0.000 1.173 79 N HN 0.226 nan 8.380 nan 0.000 0.503 80 N N 0.209 118.870 118.700 -0.065 0.000 2.620 80 N HA -0.215 4.522 4.740 -0.004 0.000 0.247 80 N C 0.376 175.861 175.510 -0.041 0.000 1.183 80 N CA 0.872 53.890 53.050 -0.052 0.000 0.768 80 N CB -0.830 37.632 38.487 -0.041 0.000 1.158 80 N HN 0.586 nan 8.380 nan 0.000 0.569 81 I N -3.340 117.205 120.570 -0.041 0.000 4.389 81 I HA 0.659 4.826 4.170 -0.004 0.000 0.227 81 I C 0.981 177.080 176.117 -0.030 0.000 1.528 81 I CA 0.085 61.367 61.300 -0.030 0.000 1.068 81 I CB 0.404 38.389 38.000 -0.025 0.000 1.669 81 I HN 0.005 nan 8.210 nan 0.000 0.686 82 G N 1.016 109.805 108.800 -0.020 0.000 3.172 82 G HA2 0.177 4.135 3.960 -0.004 0.000 0.686 82 G HA3 0.177 4.135 3.960 -0.004 0.000 0.686 82 G C -0.566 174.328 174.900 -0.010 0.000 1.009 82 G CA -0.153 44.939 45.100 -0.014 0.000 0.787 82 G HN 1.290 nan 8.290 nan 0.000 0.559 83 S N 1.299 116.997 115.700 -0.003 0.000 2.903 83 S HA 1.072 5.539 4.470 -0.004 0.000 0.314 83 S C 1.159 175.760 174.600 0.002 0.000 1.177 83 S CA 0.427 58.626 58.200 -0.002 0.000 0.859 83 S CB 1.386 64.585 63.200 -0.003 0.000 1.265 83 S HN 2.966 nan 8.310 nan 0.000 0.584 84 G N 1.000 109.801 108.800 0.001 0.000 2.509 84 G HA2 -0.157 3.801 3.960 -0.004 0.000 0.259 84 G HA3 -0.157 3.801 3.960 -0.004 0.000 0.259 84 G C -0.103 174.798 174.900 0.003 0.000 1.169 84 G CA -0.138 44.963 45.100 0.003 0.000 0.953 84 G HN 1.458 nan 8.290 nan 0.000 0.563 85 S N 0.277 115.980 115.700 0.005 0.000 2.576 85 S HA 0.540 5.007 4.470 -0.004 0.000 0.276 85 S C 0.818 175.421 174.600 0.006 0.000 1.339 85 S CA 0.694 58.896 58.200 0.004 0.000 1.039 85 S CB 1.425 64.627 63.200 0.004 0.000 0.902 85 S HN 1.204 nan 8.310 nan 0.000 0.516 86 T N 1.080 115.636 114.554 0.004 0.000 2.849 86 T HA 0.205 4.552 4.350 -0.004 0.000 0.284 86 T C 1.554 176.259 174.700 0.007 0.000 1.004 86 T CA -0.751 61.353 62.100 0.006 0.000 1.021 86 T CB 0.416 69.286 68.868 0.003 0.000 1.013 86 T HN 0.228 nan 8.240 nan 0.000 0.527 87 V N 3.146 123.069 119.914 0.015 0.000 2.282 87 V HA -0.163 3.954 4.120 -0.004 0.000 0.249 87 V C 3.035 179.119 176.094 -0.017 0.000 1.057 87 V CA 2.485 64.789 62.300 0.006 0.000 1.032 87 V CB -1.586 30.257 31.823 0.034 0.000 0.645 87 V HN 1.011 nan 8.190 nan 0.000 0.447 88 A N -0.509 122.304 122.820 -0.011 0.000 1.908 88 A HA -0.274 4.044 4.320 -0.004 0.000 0.218 88 A C 2.184 179.759 177.584 -0.015 0.000 1.181 88 A CA 2.086 54.113 52.037 -0.017 0.000 0.627 88 A CB -0.512 18.481 19.000 -0.011 0.000 0.818 88 A HN 0.652 nan 8.150 nan 0.000 0.445 89 E N -0.358 119.837 120.200 -0.009 0.000 2.072 89 E HA -0.110 4.238 4.350 -0.004 0.000 0.191 89 E C 1.906 178.501 176.600 -0.010 0.000 0.985 89 E CA 1.057 57.453 56.400 -0.008 0.000 0.801 89 E CB -0.258 29.440 29.700 -0.004 0.000 0.750 89 E HN 0.624 nan 8.360 nan 0.000 0.452 90 L N 0.370 121.587 121.223 -0.009 0.000 2.141 90 L HA -0.141 4.196 4.340 -0.004 0.000 0.209 90 L C 2.567 179.427 176.870 -0.016 0.000 1.094 90 L CA 0.798 55.633 54.840 -0.009 0.000 0.763 90 L CB -0.194 41.864 42.059 -0.002 0.000 0.908 90 L HN 0.229 nan 8.230 nan 0.000 0.437 91 M N -0.242 119.342 119.600 -0.026 0.000 2.156 91 M HA -0.202 4.275 4.480 -0.004 0.000 0.264 91 M C 2.196 178.479 176.300 -0.027 0.000 1.067 91 M CA 1.638 56.919 55.300 -0.032 0.000 1.131 91 M CB 0.101 32.672 32.600 -0.048 0.000 1.368 91 M HN 0.115 nan 8.290 nan 0.000 0.416 92 E N -0.224 119.963 120.200 -0.022 0.000 2.106 92 E HA -0.183 4.165 4.350 -0.004 0.000 0.192 92 E C 1.927 178.517 176.600 -0.016 0.000 0.984 92 E CA 1.845 58.234 56.400 -0.018 0.000 0.806 92 E CB -0.268 29.424 29.700 -0.014 0.000 0.750 92 E HN 0.489 nan 8.360 nan 0.000 0.458 93 S N -0.752 114.939 115.700 -0.016 0.000 2.383 93 S HA -0.060 4.407 4.470 -0.004 0.000 0.227 93 S C 2.054 176.641 174.600 -0.022 0.000 1.026 93 S CA 1.239 59.430 58.200 -0.015 0.000 0.981 93 S CB -0.476 62.716 63.200 -0.012 0.000 0.818 93 S HN 0.430 nan 8.310 nan 0.000 0.472 94 A N 0.817 123.622 122.820 -0.026 0.000 1.933 94 A HA 0.005 4.322 4.320 -0.004 0.000 0.218 94 A C 2.421 179.977 177.584 -0.047 0.000 1.175 94 A CA 1.970 53.983 52.037 -0.040 0.000 0.628 94 A CB -1.120 17.858 19.000 -0.037 0.000 0.814 94 A HN 0.576 nan 8.150 nan 0.000 0.444 95 S N -0.201 115.477 115.700 -0.037 0.000 2.368 95 S HA -0.105 4.363 4.470 -0.004 0.000 0.225 95 S C 1.781 176.368 174.600 -0.020 0.000 1.030 95 S CA 1.478 59.657 58.200 -0.034 0.000 0.999 95 S CB -0.447 62.738 63.200 -0.025 0.000 0.844 95 S HN 0.554 nan 8.310 nan 0.000 0.459 96 I N 1.805 122.366 120.570 -0.015 0.000 2.315 96 I HA -0.160 4.008 4.170 -0.004 0.000 0.248 96 I C 2.605 178.719 176.117 -0.003 0.000 1.117 96 I CA 1.295 62.593 61.300 -0.004 0.000 1.404 96 I CB -0.392 37.606 38.000 -0.004 0.000 1.071 96 I HN 0.363 nan 8.210 nan 0.000 0.419 97 S N 0.929 116.619 115.700 -0.017 0.000 2.406 97 S HA -0.139 4.328 4.470 -0.004 0.000 0.228 97 S C 1.963 176.551 174.600 -0.019 0.000 1.020 97 S CA 0.549 58.738 58.200 -0.019 0.000 0.965 97 S CB -0.649 62.530 63.200 -0.035 0.000 0.798 97 S HN 0.340 nan 8.310 nan 0.000 0.488 98 L N 1.564 122.764 121.223 -0.038 0.000 2.093 98 L HA 0.133 4.470 4.340 -0.004 0.000 0.208 98 L C 2.276 179.171 176.870 0.042 0.000 1.085 98 L CA 1.654 56.469 54.840 -0.043 0.000 0.755 98 L CB -0.645 41.344 42.059 -0.117 0.000 0.904 98 L HN 0.181 nan 8.230 nan 0.000 0.435 99 K N -1.110 119.313 120.400 0.038 0.000 2.057 99 K HA -0.169 4.148 4.320 -0.004 0.000 0.207 99 K C 2.144 178.788 176.600 0.073 0.000 1.049 99 K CA 1.326 57.650 56.287 0.063 0.000 0.931 99 K CB -0.163 32.362 32.500 0.041 0.000 0.714 99 K HN 0.420 nan 8.250 nan 0.000 0.440 100 Q N 0.078 119.911 119.800 0.055 0.000 2.124 100 Q HA -0.149 4.189 4.340 -0.004 0.000 0.202 100 Q C 2.179 178.237 176.000 0.097 0.000 0.977 100 Q CA 1.515 57.356 55.803 0.063 0.000 0.850 100 Q CB -0.126 28.637 28.738 0.041 0.000 0.901 100 Q HN 0.330 nan 8.270 nan 0.000 0.429 101 A N 1.210 124.093 122.820 0.106 0.000 1.877 101 A HA -0.231 4.086 4.320 -0.004 0.000 0.216 101 A C 1.882 179.616 177.584 0.250 0.000 1.186 101 A CA 1.717 53.856 52.037 0.170 0.000 0.620 101 A CB -0.500 18.582 19.000 0.136 0.000 0.822 101 A HN 0.402 nan 8.150 nan 0.000 0.443 102 E N -0.606 119.733 120.200 0.231 0.000 2.110 102 E HA -0.204 4.143 4.350 -0.004 0.000 0.193 102 E C 2.080 178.796 176.600 0.194 0.000 0.988 102 E CA 1.432 57.974 56.400 0.236 0.000 0.804 102 E CB -0.113 29.695 29.700 0.180 0.000 0.745 102 E HN 0.676 nan 8.360 nan 0.000 0.458 103 K N 1.106 121.590 120.400 0.140 0.000 2.025 103 K HA -0.148 4.169 4.320 -0.004 0.000 0.207 103 K C 1.689 178.351 176.600 0.102 0.000 1.049 103 K CA 1.719 58.066 56.287 0.099 0.000 0.933 103 K CB 0.019 32.564 32.500 0.075 0.000 0.714 103 K HN -0.017 nan 8.250 nan 0.000 0.438 104 N N -0.237 118.542 118.700 0.132 0.000 2.244 104 N HA -0.166 4.571 4.740 -0.004 0.000 0.183 104 N C 1.256 176.855 175.510 0.148 0.000 1.016 104 N CA 1.198 54.329 53.050 0.134 0.000 0.866 104 N CB -0.127 38.454 38.487 0.157 0.000 0.980 104 N HN 0.371 nan 8.380 nan 0.000 0.430 105 W N 1.774 123.062 121.300 -0.020 0.000 2.381 105 W HA -0.067 4.591 4.660 -0.003 0.000 0.301 105 W C 1.979 178.472 176.519 -0.044 0.000 1.205 105 W CA 1.350 58.615 57.345 -0.134 0.000 1.285 105 W CB -0.219 28.959 29.460 -0.470 0.000 1.133 105 W HN 0.079 nan 8.180 nan 0.000 0.521 106 A N 0.939 123.724 122.820 -0.059 0.000 1.902 106 A HA -0.244 4.074 4.320 -0.004 0.000 0.217 106 A C 1.662 179.145 177.584 -0.167 0.000 1.181 106 A CA 2.141 54.101 52.037 -0.129 0.000 0.623 106 A CB -1.076 17.920 19.000 -0.007 0.000 0.818 106 A HN 0.230 nan 8.150 nan 0.000 0.443 107 D N -1.488 118.861 120.400 -0.084 0.000 2.097 107 D HA -0.174 4.463 4.640 -0.004 0.000 0.195 107 D C 1.703 177.923 176.300 -0.134 0.000 0.989 107 D CA 1.735 55.690 54.000 -0.074 0.000 0.827 107 D CB -0.634 40.160 40.800 -0.009 0.000 0.966 107 D HN 0.622 nan 8.370 nan 0.000 0.456 108 Y N 1.956 122.094 120.300 -0.270 0.000 2.081 108 Y HA -0.238 4.310 4.550 -0.004 0.000 0.280 108 Y C 2.038 177.678 175.900 -0.433 0.000 1.163 108 Y CA 1.961 59.853 58.100 -0.348 0.000 1.135 108 Y CB -0.324 37.860 38.460 -0.460 0.000 0.970 108 Y HN -0.025 nan 8.280 nan 0.000 0.498 109 E N -0.169 119.514 120.200 -0.862 0.000 2.204 109 E HA -0.154 4.193 4.350 -0.004 0.000 0.195 109 E C 2.115 178.413 176.600 -0.503 0.000 0.990 109 E CA 0.787 56.685 56.400 -0.836 0.000 0.821 109 E CB -0.257 29.060 29.700 -0.638 0.000 0.750 109 E HN 0.613 nan 8.360 nan 0.000 0.477 110 A N 0.656 123.262 122.820 -0.358 0.000 2.169 110 A HA 0.075 4.393 4.320 -0.004 0.000 0.212 110 A C 1.024 178.485 177.584 -0.205 0.000 1.153 110 A CA -0.055 51.846 52.037 -0.227 0.000 0.756 110 A CB -0.062 18.848 19.000 -0.151 0.000 0.813 110 A HN 0.061 nan 8.150 nan 0.000 0.471 111 L N 1.265 122.337 121.223 -0.252 0.000 2.453 111 L HA 0.173 4.510 4.340 -0.004 0.000 0.272 111 L C -2.159 174.609 176.870 -0.170 0.000 1.182 111 L CA -1.648 53.082 54.840 -0.184 0.000 0.858 111 L CB 0.316 42.269 42.059 -0.176 0.000 1.120 111 L HN 0.087 nan 8.230 nan 0.000 0.474 112 P HA 0.126 nan 4.420 nan 0.000 0.265 112 P C -0.855 176.394 177.300 -0.085 0.000 1.193 112 P CA 0.067 63.115 63.100 -0.087 0.000 0.765 112 P CB 0.506 32.172 31.700 -0.058 0.000 0.823 113 R N 1.488 121.942 120.500 -0.078 0.000 2.674 113 R HA 0.342 4.680 4.340 -0.004 0.000 0.266 113 R C 0.121 176.394 176.300 -0.044 0.000 1.016 113 R CA -0.855 55.209 56.100 -0.059 0.000 1.062 113 R CB 0.900 31.166 30.300 -0.056 0.000 1.142 113 R HN 0.481 nan 8.270 nan 0.000 0.517 114 D N 1.644 122.020 120.400 -0.041 0.000 2.308 114 D HA 0.086 4.723 4.640 -0.004 0.000 0.251 114 D C -1.617 174.661 176.300 -0.037 0.000 1.127 114 D CA -1.970 52.006 54.000 -0.041 0.000 0.876 114 D CB 1.566 42.336 40.800 -0.051 0.000 1.176 114 D HN 0.144 nan 8.370 nan 0.000 0.446 115 P HA -0.129 nan 4.420 nan 0.000 0.218 115 P C 0.836 178.120 177.300 -0.026 0.000 1.146 115 P CA 1.190 64.274 63.100 -0.026 0.000 0.820 115 P CB 0.206 31.892 31.700 -0.023 0.000 0.778 116 R N -1.247 119.233 120.500 -0.034 0.000 2.276 116 R HA 0.082 4.419 4.340 -0.004 0.000 0.196 116 R C 0.912 177.186 176.300 -0.043 0.000 0.961 116 R CA 0.087 56.165 56.100 -0.036 0.000 1.024 116 R CB -0.247 30.028 30.300 -0.042 0.000 0.940 116 R HN 0.425 nan 8.270 nan 0.000 0.480 117 Q N 1.157 120.928 119.800 -0.048 0.000 2.337 117 Q HA 0.042 4.379 4.340 -0.004 0.000 0.270 117 Q C -0.089 175.901 176.000 -0.016 0.000 1.002 117 Q CA 0.058 55.828 55.803 -0.054 0.000 0.888 117 Q CB 1.161 29.868 28.738 -0.052 0.000 1.222 117 Q HN -0.045 nan 8.270 nan 0.000 0.400 118 S N 1.075 116.769 115.700 -0.009 0.000 2.488 118 S HA 0.008 4.476 4.470 -0.004 0.000 0.278 118 S C 1.284 175.911 174.600 0.046 0.000 1.259 118 S CA -0.064 58.144 58.200 0.014 0.000 1.061 118 S CB 0.652 63.859 63.200 0.012 0.000 0.910 118 S HN 0.758 nan 8.310 nan 0.000 0.491 119 T N 3.127 117.702 114.554 0.035 0.000 2.995 119 T HA 0.051 4.399 4.350 -0.004 0.000 0.269 119 T C 1.823 176.556 174.700 0.055 0.000 1.091 119 T CA 0.853 62.980 62.100 0.045 0.000 1.128 119 T CB -0.395 68.489 68.868 0.026 0.000 0.891 119 T HN 0.698 nan 8.240 nan 0.000 0.492 120 A N 1.591 124.438 122.820 0.046 0.000 1.897 120 A HA 0.481 4.799 4.320 -0.004 0.000 0.215 120 A C 2.803 180.425 177.584 0.063 0.000 1.181 120 A CA 1.491 53.556 52.037 0.046 0.000 0.620 120 A CB -1.337 17.682 19.000 0.032 0.000 0.821 120 A HN 0.738 nan 8.150 nan 0.000 0.443 121 A N -0.169 122.693 122.820 0.071 0.000 1.969 121 A HA 0.236 4.554 4.320 -0.004 0.000 0.218 121 A C 2.443 180.112 177.584 0.142 0.000 1.169 121 A CA 1.800 53.892 52.037 0.092 0.000 0.635 121 A CB -0.869 18.185 19.000 0.091 0.000 0.810 121 A HN 0.978 nan 8.150 nan 0.000 0.445 122 A N -0.019 122.902 122.820 0.168 0.000 1.933 122 A HA 0.163 4.480 4.320 -0.004 0.000 0.218 122 A C 2.464 180.152 177.584 0.174 0.000 1.175 122 A CA 1.966 54.122 52.037 0.199 0.000 0.628 122 A CB -0.908 18.194 19.000 0.171 0.000 0.814 122 A HN 1.012 nan 8.150 nan 0.000 0.444 123 A N -0.842 122.056 122.820 0.130 0.000 1.930 123 A HA -0.109 4.208 4.320 -0.004 0.000 0.217 123 A C 2.008 179.667 177.584 0.126 0.000 1.175 123 A CA 1.691 53.802 52.037 0.123 0.000 0.627 123 A CB -0.341 18.710 19.000 0.085 0.000 0.815 123 A HN 0.408 nan 8.150 nan 0.000 0.443 124 E N -0.348 119.914 120.200 0.103 0.000 2.072 124 E HA -0.126 4.222 4.350 -0.004 0.000 0.190 124 E C 1.886 178.543 176.600 0.096 0.000 0.982 124 E CA 0.978 57.427 56.400 0.081 0.000 0.803 124 E CB -0.388 29.342 29.700 0.050 0.000 0.755 124 E HN 0.649 nan 8.360 nan 0.000 0.453 125 I N 1.341 121.975 120.570 0.106 0.000 2.208 125 I HA -0.298 3.870 4.170 -0.004 0.000 0.245 125 I C 2.443 178.729 176.117 0.281 0.000 1.097 125 I CA 1.557 62.920 61.300 0.104 0.000 1.363 125 I CB -0.047 37.977 38.000 0.039 0.000 1.051 125 I HN -0.011 nan 8.210 nan 0.000 0.413 126 K N 0.542 121.158 120.400 0.360 0.000 2.026 126 K HA -0.262 4.055 4.320 -0.004 0.000 0.208 126 K C 2.490 179.230 176.600 0.235 0.000 1.048 126 K CA 1.549 58.092 56.287 0.427 0.000 0.929 126 K CB -0.302 32.476 32.500 0.463 0.000 0.713 126 K HN 0.261 nan 8.250 nan 0.000 0.439 127 R N 0.589 121.191 120.500 0.171 0.000 2.096 127 R HA -0.169 4.169 4.340 -0.004 0.000 0.240 127 R C 1.667 178.018 176.300 0.085 0.000 1.139 127 R CA 2.352 58.515 56.100 0.104 0.000 0.952 127 R CB -0.243 30.104 30.300 0.079 0.000 0.854 127 R HN 0.312 nan 8.270 nan 0.000 0.436 128 N N -0.913 117.863 118.700 0.127 0.000 2.270 128 N HA -0.155 4.583 4.740 -0.004 0.000 0.181 128 N C 1.370 177.002 175.510 0.203 0.000 1.016 128 N CA 1.021 54.163 53.050 0.152 0.000 0.870 128 N CB -0.218 38.362 38.487 0.156 0.000 0.979 128 N HN 0.264 nan 8.380 nan 0.000 0.431 129 Y N 1.788 122.158 120.300 0.116 0.000 2.128 129 Y HA -0.235 4.313 4.550 -0.003 0.000 0.284 129 Y C 1.502 177.224 175.900 -0.298 0.000 1.154 129 Y CA 1.626 59.586 58.100 -0.234 0.000 1.149 129 Y CB -0.193 37.751 38.460 -0.860 0.000 0.976 129 Y HN 0.052 nan 8.280 nan 0.000 0.505 130 D N 0.280 120.552 120.400 -0.214 0.000 2.144 130 D HA -0.164 4.473 4.640 -0.004 0.000 0.200 130 D C 2.298 178.461 176.300 -0.227 0.000 0.978 130 D CA 1.654 55.511 54.000 -0.238 0.000 0.833 130 D CB -0.250 40.517 40.800 -0.056 0.000 0.961 130 D HN 0.474 nan 8.370 nan 0.000 0.470 131 I N 0.229 120.699 120.570 -0.166 0.000 2.142 131 I HA -0.313 3.855 4.170 -0.004 0.000 0.240 131 I C 2.395 178.365 176.117 -0.245 0.000 1.078 131 I CA 1.018 62.185 61.300 -0.222 0.000 1.343 131 I CB -0.238 37.655 38.000 -0.178 0.000 1.046 131 I HN -0.010 nan 8.210 nan 0.000 0.405 132 Y N 1.036 121.148 120.300 -0.313 0.000 2.163 132 Y HA -0.296 4.251 4.550 -0.005 0.000 0.288 132 Y C 2.808 178.481 175.900 -0.379 0.000 1.136 132 Y CA 1.846 59.783 58.100 -0.272 0.000 1.147 132 Y CB -0.947 37.380 38.460 -0.222 0.000 0.987 132 Y HN 0.263 nan 8.280 nan 0.000 0.509 133 H N 0.203 118.820 119.070 -0.755 0.000 2.319 133 H HA -0.159 4.396 4.556 -0.001 0.000 0.299 133 H C 1.501 176.534 175.328 -0.491 0.000 1.092 133 H CA 2.021 57.573 56.048 -0.828 0.000 1.302 133 H CB -0.233 28.821 29.762 -1.179 0.000 1.373 133 H HN 0.312 nan 8.280 nan 0.000 0.497 134 N N 0.926 119.448 118.700 -0.296 0.000 2.166 134 N HA -0.092 4.645 4.740 -0.004 0.000 0.186 134 N C 2.139 177.479 175.510 -0.285 0.000 1.019 134 N CA 1.316 54.227 53.050 -0.232 0.000 0.856 134 N CB -0.668 37.744 38.487 -0.124 0.000 0.993 134 N HN 0.472 nan 8.380 nan 0.000 0.426 135 A N 1.289 123.939 122.820 -0.282 0.000 1.877 135 A HA -0.074 4.243 4.320 -0.004 0.000 0.216 135 A C 2.321 179.797 177.584 -0.181 0.000 1.186 135 A CA 1.008 52.939 52.037 -0.176 0.000 0.620 135 A CB -0.794 18.199 19.000 -0.012 0.000 0.822 135 A HN 0.224 nan 8.150 nan 0.000 0.443 136 L N -0.851 120.196 121.223 -0.292 0.000 2.046 136 L HA -0.197 4.141 4.340 -0.004 0.000 0.208 136 L C 3.085 179.781 176.870 -0.290 0.000 1.077 136 L CA 1.067 55.720 54.840 -0.311 0.000 0.747 136 L CB -0.635 41.160 42.059 -0.439 0.000 0.896 136 L HN 0.444 nan 8.230 nan 0.000 0.432 137 A N -0.484 122.106 122.820 -0.384 0.000 1.933 137 A HA -0.236 4.081 4.320 -0.004 0.000 0.218 137 A C 2.307 179.794 177.584 -0.162 0.000 1.175 137 A CA 1.653 53.520 52.037 -0.283 0.000 0.628 137 A CB -0.457 18.352 19.000 -0.319 0.000 0.814 137 A HN 0.436 nan 8.150 nan 0.000 0.444 138 E N -0.087 120.022 120.200 -0.152 0.000 2.077 138 E HA -0.154 4.193 4.350 -0.004 0.000 0.193 138 E C 1.977 178.543 176.600 -0.057 0.000 0.989 138 E CA 1.031 57.377 56.400 -0.090 0.000 0.800 138 E CB -0.194 29.457 29.700 -0.083 0.000 0.746 138 E HN 0.657 nan 8.360 nan 0.000 0.452 139 L N 0.672 121.845 121.223 -0.082 0.000 2.079 139 L HA -0.223 4.115 4.340 -0.004 0.000 0.210 139 L C 2.556 179.486 176.870 0.100 0.000 1.081 139 L CA 0.964 55.785 54.840 -0.033 0.000 0.752 139 L CB -0.367 41.577 42.059 -0.192 0.000 0.896 139 L HN 0.231 nan 8.230 nan 0.000 0.433 140 I N -0.820 119.752 120.570 0.003 0.000 2.315 140 I HA -0.306 3.861 4.170 -0.004 0.000 0.248 140 I C 2.655 178.764 176.117 -0.014 0.000 1.117 140 I CA 1.230 62.528 61.300 -0.002 0.000 1.404 140 I CB -0.193 37.776 38.000 -0.051 0.000 1.071 140 I HN 0.368 nan 8.210 nan 0.000 0.419 141 Q N 0.667 120.453 119.800 -0.022 0.000 2.016 141 Q HA -0.167 4.171 4.340 -0.004 0.000 0.200 141 Q C 2.439 178.430 176.000 -0.015 0.000 0.978 141 Q CA 1.402 57.191 55.803 -0.024 0.000 0.833 141 Q CB -0.010 28.712 28.738 -0.028 0.000 0.895 141 Q HN 0.479 nan 8.270 nan 0.000 0.427 142 L N 0.438 121.670 121.223 0.014 0.000 2.013 142 L HA -0.277 4.060 4.340 -0.004 0.000 0.212 142 L C 2.483 179.331 176.870 -0.037 0.000 1.073 142 L CA 1.116 55.972 54.840 0.027 0.000 0.753 142 L CB -0.621 41.501 42.059 0.105 0.000 0.890 142 L HN 0.365 nan 8.230 nan 0.000 0.432 143 L N -0.143 121.043 121.223 -0.062 0.000 2.017 143 L HA -0.157 4.180 4.340 -0.004 0.000 0.208 143 L C 2.344 179.097 176.870 -0.194 0.000 1.073 143 L CA 1.786 56.459 54.840 -0.279 0.000 0.745 143 L CB -0.751 41.115 42.059 -0.322 0.000 0.894 143 L HN 0.360 nan 8.230 nan 0.000 0.432 144 G N -1.803 106.932 108.800 -0.110 0.000 2.776 144 G HA2 0.012 3.970 3.960 -0.004 0.000 0.209 144 G HA3 0.012 3.970 3.960 -0.004 0.000 0.209 144 G C 1.195 176.056 174.900 -0.064 0.000 1.145 144 G CA 0.625 45.678 45.100 -0.080 0.000 0.791 144 G HN 0.523 nan 8.290 nan 0.000 0.530 145 A N -1.135 121.645 122.820 -0.068 0.000 2.324 145 A HA 0.534 4.851 4.320 -0.004 0.000 0.220 145 A C 1.874 179.425 177.584 -0.055 0.000 1.209 145 A CA 1.133 53.141 52.037 -0.048 0.000 0.918 145 A CB 0.100 19.080 19.000 -0.032 0.000 0.959 145 A HN 1.387 nan 8.150 nan 0.000 0.507 146 G N -0.033 108.710 108.800 -0.095 0.000 2.157 146 G HA2 -0.249 3.709 3.960 -0.004 0.000 0.248 146 G HA3 -0.249 3.709 3.960 -0.004 0.000 0.248 146 G C 0.283 175.128 174.900 -0.092 0.000 0.979 146 G CA 0.400 45.437 45.100 -0.104 0.000 0.650 146 G HN 0.473 nan 8.290 nan 0.000 0.529 147 K N 1.249 121.608 120.400 -0.070 0.000 2.737 147 K HA 0.310 4.627 4.320 -0.004 0.000 0.251 147 K C 1.891 178.480 176.600 -0.017 0.000 1.280 147 K CA -0.581 55.691 56.287 -0.024 0.000 1.219 147 K CB -0.033 32.469 32.500 0.003 0.000 1.587 147 K HN 0.271 nan 8.250 nan 0.000 0.279 148 I N 0.900 121.422 120.570 -0.080 0.000 2.163 148 I HA -0.317 3.850 4.170 -0.004 0.000 0.243 148 I C 1.329 177.561 176.117 0.191 0.000 1.085 148 I CA 1.646 62.891 61.300 -0.091 0.000 1.347 148 I CB -1.142 36.739 38.000 -0.197 0.000 1.044 148 I HN 0.446 nan 8.210 nan 0.000 0.408 149 N N 0.828 119.631 118.700 0.172 0.000 2.069 149 N HA -0.261 4.476 4.740 -0.004 0.000 0.191 149 N C 1.823 177.440 175.510 0.179 0.000 1.031 149 N CA 1.569 54.739 53.050 0.199 0.000 0.852 149 N CB -0.226 38.330 38.487 0.115 0.000 1.018 149 N HN 0.453 nan 8.380 nan 0.000 0.423 150 E N 0.366 120.639 120.200 0.122 0.000 2.077 150 E HA -0.194 4.154 4.350 -0.004 0.000 0.193 150 E C 1.671 178.329 176.600 0.097 0.000 0.989 150 E CA 0.901 57.354 56.400 0.088 0.000 0.800 150 E CB -0.259 29.477 29.700 0.060 0.000 0.746 150 E HN 0.431 nan 8.360 nan 0.000 0.452 151 F N -0.202 119.705 119.950 -0.071 0.000 2.069 151 F HA -0.166 4.388 4.527 0.045 0.000 0.298 151 F C 1.697 177.384 175.800 -0.189 0.000 1.113 151 F CA 1.668 59.561 58.000 -0.179 0.000 1.214 151 F CB -0.348 38.462 39.000 -0.317 0.000 0.978 151 F HN 0.057 nan 8.300 nan 0.000 0.474 152 F N 0.585 120.656 119.950 0.202 0.000 2.365 152 F HA -0.157 4.344 4.527 -0.043 0.000 0.300 152 F C 1.761 177.538 175.800 -0.039 0.000 1.090 152 F CA 1.125 59.170 58.000 0.074 0.000 1.408 152 F CB -0.304 38.783 39.000 0.146 0.000 1.060 152 F HN -0.005 nan 8.300 nan 0.000 0.534 153 D N -0.689 119.781 120.400 0.116 0.000 2.350 153 D HA -0.048 4.589 4.640 -0.004 0.000 0.213 153 D C 0.873 177.160 176.300 -0.022 0.000 1.031 153 D CA 0.166 54.196 54.000 0.049 0.000 0.861 153 D CB -0.271 40.565 40.800 0.060 0.000 0.926 153 D HN 0.231 nan 8.370 nan 0.000 0.520 154 Q N 1.911 121.667 119.800 -0.072 0.000 2.300 154 Q HA 0.043 4.380 4.340 -0.004 0.000 0.280 154 Q C -2.071 173.844 176.000 -0.143 0.000 1.033 154 Q CA -1.178 54.581 55.803 -0.074 0.000 0.903 154 Q CB 0.977 29.665 28.738 -0.083 0.000 1.195 154 Q HN -0.049 nan 8.270 nan 0.000 0.386 155 P HA 0.065 nan 4.420 nan 0.000 0.230 155 P C -0.068 176.806 177.300 -0.709 0.000 1.791 155 P CA -0.048 62.819 63.100 -0.389 0.000 1.020 155 P CB 0.149 31.613 31.700 -0.394 0.000 1.977 156 T N -0.328 113.996 114.554 -0.383 0.000 2.788 156 T HA -0.197 4.150 4.350 -0.004 0.000 0.268 156 T C 1.762 176.327 174.700 -0.225 0.000 1.044 156 T CA 1.436 63.405 62.100 -0.218 0.000 1.139 156 T CB -0.236 68.594 68.868 -0.063 0.000 0.867 156 T HN 0.224 nan 8.240 nan 0.000 0.454 157 Q N 1.298 120.969 119.800 -0.214 0.000 2.096 157 Q HA -0.045 4.292 4.340 -0.004 0.000 0.204 157 Q C 2.432 178.321 176.000 -0.185 0.000 0.982 157 Q CA 2.121 57.829 55.803 -0.158 0.000 0.850 157 Q CB -1.064 27.606 28.738 -0.113 0.000 0.901 157 Q HN 0.529 nan 8.270 nan 0.000 0.422 158 G N -1.060 107.583 108.800 -0.262 0.000 2.418 158 G HA2 -0.259 3.698 3.960 -0.004 0.000 0.217 158 G HA3 -0.259 3.698 3.960 -0.004 0.000 0.217 158 G C 1.146 175.993 174.900 -0.089 0.000 1.158 158 G CA 0.938 45.922 45.100 -0.194 0.000 0.771 158 G HN 0.542 nan 8.290 nan 0.000 0.545 159 Y N 0.293 120.538 120.300 -0.091 0.000 2.165 159 Y HA -0.207 4.339 4.550 -0.006 0.000 0.286 159 Y C 3.085 178.811 175.900 -0.289 0.000 1.155 159 Y CA 1.253 59.292 58.100 -0.101 0.000 1.164 159 Y CB -0.150 38.303 38.460 -0.011 0.000 0.978 159 Y HN 0.271 nan 8.280 nan 0.000 0.513 160 Q N 0.678 120.254 119.800 -0.373 0.000 2.079 160 Q HA -0.197 4.140 4.340 -0.004 0.000 0.200 160 Q C 1.365 177.206 176.000 -0.264 0.000 0.974 160 Q CA 1.698 57.013 55.803 -0.814 0.000 0.840 160 Q CB -0.038 28.304 28.738 -0.659 0.000 0.898 160 Q HN 0.373 nan 8.270 nan 0.000 0.430 161 D N -0.266 120.054 120.400 -0.134 0.000 2.178 161 D HA -0.113 4.524 4.640 -0.004 0.000 0.201 161 D C 1.681 177.948 176.300 -0.054 0.000 0.980 161 D CA 1.358 55.322 54.000 -0.059 0.000 0.842 161 D CB -0.416 40.356 40.800 -0.046 0.000 0.948 161 D HN 0.497 nan 8.370 nan 0.000 0.472 162 G N -0.249 108.532 108.800 -0.031 0.000 2.408 162 G HA2 -0.245 3.713 3.960 -0.004 0.000 0.217 162 G HA3 -0.245 3.713 3.960 -0.004 0.000 0.217 162 G C 1.475 176.360 174.900 -0.025 0.000 1.150 162 G CA 0.183 45.279 45.100 -0.007 0.000 0.776 162 G HN 0.276 nan 8.290 nan 0.000 0.542 163 F N 1.306 121.161 119.950 -0.158 0.000 2.163 163 F HA 0.066 4.591 4.527 -0.002 0.000 0.297 163 F C 2.460 178.076 175.800 -0.306 0.000 1.094 163 F CA 1.806 59.695 58.000 -0.185 0.000 1.290 163 F CB -0.111 38.792 39.000 -0.161 0.000 1.017 163 F HN 0.284 nan 8.300 nan 0.000 0.483 164 E N 0.595 120.563 120.200 -0.387 0.000 2.077 164 E HA -0.303 4.045 4.350 -0.004 0.000 0.193 164 E C 2.342 178.764 176.600 -0.297 0.000 0.989 164 E CA 1.484 57.572 56.400 -0.521 0.000 0.800 164 E CB -0.277 29.303 29.700 -0.201 0.000 0.746 164 E HN 0.464 nan 8.360 nan 0.000 0.452 165 K N -0.053 120.237 120.400 -0.183 0.000 2.044 165 K HA -0.246 4.071 4.320 -0.004 0.000 0.210 165 K C 2.301 178.813 176.600 -0.147 0.000 1.049 165 K CA 1.814 58.031 56.287 -0.116 0.000 0.927 165 K CB 0.033 32.487 32.500 -0.076 0.000 0.713 165 K HN 0.091 nan 8.250 nan 0.000 0.443 166 Q N -0.485 119.183 119.800 -0.220 0.000 2.119 166 Q HA -0.191 4.146 4.340 -0.004 0.000 0.201 166 Q C 1.919 177.766 176.000 -0.255 0.000 0.972 166 Q CA 1.475 57.151 55.803 -0.211 0.000 0.847 166 Q CB -0.504 28.106 28.738 -0.212 0.000 0.903 166 Q HN 0.519 nan 8.270 nan 0.000 0.433 167 Y N 1.127 121.054 120.300 -0.622 0.000 2.128 167 Y HA -0.253 4.296 4.550 -0.002 0.000 0.284 167 Y C 2.199 177.948 175.900 -0.252 0.000 1.154 167 Y CA 1.491 59.234 58.100 -0.594 0.000 1.149 167 Y CB -0.261 37.593 38.460 -1.009 0.000 0.976 167 Y HN -0.136 nan 8.280 nan 0.000 0.505 168 V N 0.659 120.503 119.914 -0.116 0.000 2.287 168 V HA -0.380 3.737 4.120 -0.004 0.000 0.248 168 V C 2.698 178.725 176.094 -0.110 0.000 1.053 168 V CA 2.003 64.252 62.300 -0.085 0.000 1.027 168 V CB -1.662 30.156 31.823 -0.008 0.000 0.646 168 V HN 0.607 nan 8.190 nan 0.000 0.447 169 A N -1.268 121.500 122.820 -0.087 0.000 1.933 169 A HA -0.266 4.051 4.320 -0.004 0.000 0.218 169 A C 2.157 179.705 177.584 -0.059 0.000 1.175 169 A CA 2.056 54.056 52.037 -0.061 0.000 0.628 169 A CB -0.756 18.221 19.000 -0.039 0.000 0.814 169 A HN 0.644 nan 8.150 nan 0.000 0.444 170 Y N -0.161 120.023 120.300 -0.195 0.000 2.200 170 Y HA -0.189 4.359 4.550 -0.003 0.000 0.290 170 Y C 2.343 178.122 175.900 -0.203 0.000 1.137 170 Y CA 2.001 59.993 58.100 -0.180 0.000 1.163 170 Y CB -0.115 38.222 38.460 -0.204 0.000 0.988 170 Y HN 0.200 nan 8.280 nan 0.000 0.518 171 M N 0.097 119.595 119.600 -0.170 0.000 2.229 171 M HA -0.187 4.290 4.480 -0.004 0.000 0.264 171 M C 2.142 178.334 176.300 -0.180 0.000 1.063 171 M CA 1.543 56.714 55.300 -0.215 0.000 1.114 171 M CB -1.084 31.347 32.600 -0.282 0.000 1.387 171 M HN 0.442 nan 8.290 nan 0.000 0.420 172 E N 0.385 120.496 120.200 -0.149 0.000 2.072 172 E HA -0.235 4.113 4.350 -0.004 0.000 0.191 172 E C 2.035 178.557 176.600 -0.130 0.000 0.985 172 E CA 1.069 57.402 56.400 -0.112 0.000 0.801 172 E CB 0.004 29.656 29.700 -0.081 0.000 0.750 172 E HN 0.600 nan 8.360 nan 0.000 0.452 173 Q N 0.345 120.040 119.800 -0.175 0.000 2.061 173 Q HA -0.209 4.128 4.340 -0.004 0.000 0.204 173 Q C 1.690 177.561 176.000 -0.214 0.000 0.984 173 Q CA 1.914 57.599 55.803 -0.197 0.000 0.846 173 Q CB -0.051 28.530 28.738 -0.260 0.000 0.902 173 Q HN 0.184 nan 8.270 nan 0.000 0.421 174 N N 0.819 119.344 118.700 -0.292 0.000 2.244 174 N HA -0.105 4.633 4.740 -0.004 0.000 0.183 174 N C 1.077 176.523 175.510 -0.107 0.000 1.016 174 N CA 1.346 54.259 53.050 -0.229 0.000 0.866 174 N CB -0.251 38.067 38.487 -0.282 0.000 0.980 174 N HN 0.311 nan 8.380 nan 0.000 0.430 175 D N 0.183 120.518 120.400 -0.108 0.000 2.117 175 D HA -0.123 4.515 4.640 -0.004 0.000 0.197 175 D C 1.949 178.253 176.300 0.008 0.000 0.987 175 D CA 0.714 54.670 54.000 -0.074 0.000 0.829 175 D CB -0.074 40.667 40.800 -0.099 0.000 0.961 175 D HN 0.256 nan 8.370 nan 0.000 0.460 176 R N 0.327 120.809 120.500 -0.030 0.000 2.073 176 R HA -0.062 4.275 4.340 -0.004 0.000 0.234 176 R C 2.321 178.618 176.300 -0.005 0.000 1.134 176 R CA 0.836 56.928 56.100 -0.015 0.000 0.952 176 R CB -0.283 29.993 30.300 -0.041 0.000 0.850 176 R HN 0.178 nan 8.270 nan 0.000 0.433 177 L N 0.154 121.360 121.223 -0.028 0.000 2.046 177 L HA -0.247 4.090 4.340 -0.004 0.000 0.208 177 L C 2.864 179.728 176.870 -0.011 0.000 1.077 177 L CA 1.637 56.456 54.840 -0.035 0.000 0.747 177 L CB -1.047 40.974 42.059 -0.063 0.000 0.896 177 L HN 0.476 nan 8.230 nan 0.000 0.432 178 H N 0.791 119.814 119.070 -0.078 0.000 2.319 178 H HA -0.209 4.345 4.556 -0.004 0.000 0.299 178 H C 1.592 176.888 175.328 -0.053 0.000 1.092 178 H CA 2.190 58.197 56.048 -0.068 0.000 1.302 178 H CB 0.002 29.725 29.762 -0.065 0.000 1.373 178 H HN 0.314 nan 8.280 nan 0.000 0.497 179 D N 0.687 121.143 120.400 0.093 0.000 2.144 179 D HA -0.103 4.534 4.640 -0.004 0.000 0.199 179 D C 2.601 178.858 176.300 -0.072 0.000 0.984 179 D CA 0.981 54.992 54.000 0.019 0.000 0.834 179 D CB -0.297 40.551 40.800 0.080 0.000 0.955 179 D HN 0.472 nan 8.370 nan 0.000 0.465 180 I N 1.095 121.630 120.570 -0.058 0.000 2.163 180 I HA -0.279 3.889 4.170 -0.004 0.000 0.243 180 I C 2.439 178.504 176.117 -0.087 0.000 1.085 180 I CA 1.160 62.424 61.300 -0.060 0.000 1.347 180 I CB -0.192 37.779 38.000 -0.049 0.000 1.044 180 I HN -0.062 nan 8.210 nan 0.000 0.408 181 A N 0.121 122.867 122.820 -0.124 0.000 1.933 181 A HA -0.132 4.185 4.320 -0.004 0.000 0.218 181 A C 2.418 179.906 177.584 -0.159 0.000 1.175 181 A CA 1.620 53.575 52.037 -0.137 0.000 0.628 181 A CB -0.829 18.077 19.000 -0.157 0.000 0.814 181 A HN 0.251 nan 8.150 nan 0.000 0.444 182 V N -0.354 119.421 119.914 -0.232 0.000 2.323 182 V HA -0.188 3.930 4.120 -0.004 0.000 0.244 182 V C 2.775 178.808 176.094 -0.103 0.000 1.041 182 V CA 2.177 64.358 62.300 -0.198 0.000 1.025 182 V CB -0.783 30.886 31.823 -0.256 0.000 0.656 182 V HN 0.556 nan 8.190 nan 0.000 0.451 183 S N -0.055 115.596 115.700 -0.082 0.000 2.365 183 S HA -0.302 4.165 4.470 -0.004 0.000 0.225 183 S C 1.809 176.382 174.600 -0.046 0.000 1.039 183 S CA 2.111 60.281 58.200 -0.049 0.000 1.033 183 S CB -0.464 62.713 63.200 -0.039 0.000 0.887 183 S HN 0.716 nan 8.310 nan 0.000 0.447 184 D N 1.141 121.509 120.400 -0.054 0.000 2.097 184 D HA -0.109 4.528 4.640 -0.004 0.000 0.195 184 D C 1.805 178.077 176.300 -0.047 0.000 0.989 184 D CA 1.218 55.190 54.000 -0.047 0.000 0.827 184 D CB -0.447 40.323 40.800 -0.050 0.000 0.966 184 D HN 0.346 nan 8.370 nan 0.000 0.456 185 N N -0.343 118.325 118.700 -0.054 0.000 2.149 185 N HA -0.156 4.581 4.740 -0.004 0.000 0.188 185 N C 1.333 176.820 175.510 -0.037 0.000 1.019 185 N CA 1.313 54.334 53.050 -0.047 0.000 0.857 185 N CB -0.114 38.344 38.487 -0.049 0.000 0.997 185 N HN 0.058 nan 8.380 nan 0.000 0.426 186 N N -0.228 118.451 118.700 -0.035 0.000 2.270 186 N HA 0.084 4.821 4.740 -0.004 0.000 0.181 186 N C 0.130 175.628 175.510 -0.020 0.000 1.016 186 N CA 0.891 53.926 53.050 -0.024 0.000 0.870 186 N CB -0.207 38.267 38.487 -0.021 0.000 0.979 186 N HN 0.372 nan 8.380 nan 0.000 0.431 187 A N 0.000 122.806 122.820 -0.023 0.000 2.254 187 A HA 0.000 4.317 4.320 -0.004 0.000 0.244 187 A CA 0.000 52.026 52.037 -0.018 0.000 0.836 187 A CB 0.000 18.990 19.000 -0.017 0.000 0.831 187 A HN 0.000 nan 8.150 nan 0.000 0.486