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 2a69_1_E DATA FIRST_RESID 2 DATA SEQUENCE AEPGIDKLFG MVDSKYRLTV VVAKRAQQLL RHGFKNTVLE PEERPKMQTL DATA SEQUENCE EGLFDDPNAE TWAMKELLTG RLVFGENLVP EDRLQKEMER IYPGE 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 2 A HA 0.000 nan 4.320 nan 0.000 0.244 2 A C 0.000 177.579 177.584 -0.008 0.000 1.274 2 A CA 0.000 52.038 52.037 0.002 0.000 0.836 2 A CB 0.000 19.006 19.000 0.010 0.000 0.831 3 E N 0.864 121.051 120.200 -0.021 0.000 2.319 3 E HA 0.510 4.860 4.350 0.000 0.000 0.268 3 E C -2.428 174.150 176.600 -0.038 0.000 1.050 3 E CA -1.627 54.752 56.400 -0.034 0.000 0.878 3 E CB 0.131 29.795 29.700 -0.059 0.000 1.066 3 E HN 0.298 nan 8.360 nan 0.000 0.406 4 P HA 0.011 nan 4.420 nan 0.000 0.261 4 P C 0.288 177.559 177.300 -0.049 0.000 1.183 4 P CA 0.568 63.649 63.100 -0.032 0.000 0.761 4 P CB 0.231 31.915 31.700 -0.027 0.000 0.785 5 G N 3.697 112.477 108.800 -0.033 0.000 2.451 5 G HA2 -0.309 3.651 3.960 0.000 0.000 0.296 5 G HA3 -0.309 3.651 3.960 0.000 0.000 0.296 5 G C 0.909 175.769 174.900 -0.067 0.000 0.922 5 G CA 0.396 45.477 45.100 -0.032 0.000 1.074 5 G HN 0.618 nan 8.290 nan 0.000 0.509 6 I N -0.606 119.911 120.570 -0.088 0.000 2.361 6 I HA -0.082 4.088 4.170 0.000 0.000 0.251 6 I C 1.951 177.982 176.117 -0.143 0.000 1.133 6 I CA 2.229 63.401 61.300 -0.213 0.000 1.413 6 I CB -0.048 37.837 38.000 -0.192 0.000 1.073 6 I HN 0.297 nan 8.210 nan 0.000 0.424 7 D N 1.061 121.500 120.400 0.066 0.000 2.084 7 D HA -0.178 4.462 4.640 0.000 0.000 0.196 7 D C 2.079 178.460 176.300 0.135 0.000 0.985 7 D CA 1.460 55.580 54.000 0.200 0.000 0.826 7 D CB -0.482 40.401 40.800 0.137 0.000 0.978 7 D HN 0.412 nan 8.370 nan 0.000 0.456 8 K N 0.648 121.082 120.400 0.056 0.000 2.089 8 K HA -0.134 4.186 4.320 0.000 0.000 0.210 8 K C 2.348 178.966 176.600 0.030 0.000 1.048 8 K CA 0.706 57.016 56.287 0.039 0.000 0.926 8 K CB -0.197 32.310 32.500 0.011 0.000 0.714 8 K HN 0.142 nan 8.250 nan 0.000 0.448 9 L N 0.030 121.234 121.223 -0.033 0.000 1.988 9 L HA -0.150 4.190 4.340 0.000 0.000 0.207 9 L C 2.370 179.239 176.870 -0.003 0.000 1.071 9 L CA 1.393 56.177 54.840 -0.092 0.000 0.744 9 L CB -0.369 41.542 42.059 -0.247 0.000 0.893 9 L HN 0.156 nan 8.230 nan 0.000 0.433 10 F N -0.050 119.892 119.950 -0.014 0.000 2.111 10 F HA -0.305 4.222 4.527 0.000 0.000 0.300 10 F C 2.382 178.199 175.800 0.028 0.000 1.088 10 F CA 1.036 59.036 58.000 0.001 0.000 1.243 10 F CB -0.620 38.382 39.000 0.003 0.000 0.996 10 F HN 0.200 nan 8.300 nan 0.000 0.483 11 G N -1.096 107.847 108.800 0.237 0.000 2.443 11 G HA2 -0.219 3.741 3.960 0.000 0.000 0.219 11 G HA3 -0.219 3.741 3.960 0.000 0.000 0.219 11 G C 1.430 176.417 174.900 0.144 0.000 1.131 11 G CA 0.345 45.538 45.100 0.155 0.000 0.775 11 G HN 0.144 nan 8.290 nan 0.000 0.547 12 M N 0.897 120.583 119.600 0.143 0.000 2.618 12 M HA 0.178 4.658 4.480 0.000 0.000 0.240 12 M C 0.644 177.134 176.300 0.317 0.000 1.123 12 M CA 0.161 55.572 55.300 0.186 0.000 1.060 12 M CB -0.219 32.469 32.600 0.147 0.000 1.535 12 M HN 0.113 nan 8.290 nan 0.000 0.507 13 V N -2.454 117.619 119.914 0.266 0.000 2.815 13 V HA 0.409 4.529 4.120 0.000 0.000 0.314 13 V C 0.762 177.001 176.094 0.241 0.000 1.064 13 V CA -0.941 61.565 62.300 0.344 0.000 0.952 13 V CB 1.464 33.431 31.823 0.240 0.000 1.020 13 V HN 0.211 nan 8.190 nan 0.000 0.439 14 D N 1.123 121.660 120.400 0.228 0.000 2.194 14 D HA -0.001 4.639 4.640 0.000 0.000 0.204 14 D C 0.984 177.368 176.300 0.139 0.000 0.964 14 D CA 1.137 55.223 54.000 0.143 0.000 0.846 14 D CB 0.460 41.322 40.800 0.103 0.000 0.962 14 D HN 0.612 nan 8.370 nan 0.000 0.490 15 S N -0.594 115.213 115.700 0.179 0.000 2.536 15 S HA 0.282 4.752 4.470 0.000 0.000 0.287 15 S C 0.588 175.338 174.600 0.249 0.000 1.101 15 S CA -0.857 57.455 58.200 0.187 0.000 0.950 15 S CB 2.685 65.989 63.200 0.173 0.000 1.056 15 S HN 0.035 nan 8.310 nan 0.000 0.481 16 K N 2.980 123.554 120.400 0.291 0.000 2.044 16 K HA -0.166 4.154 4.320 0.000 0.000 0.210 16 K C 0.925 177.664 176.600 0.231 0.000 1.049 16 K CA 2.030 58.511 56.287 0.323 0.000 0.927 16 K CB -0.455 32.200 32.500 0.257 0.000 0.713 16 K HN 0.838 nan 8.250 nan 0.000 0.443 17 Y N 0.278 120.644 120.300 0.111 0.000 2.574 17 Y HA -0.077 4.473 4.550 0.000 0.000 0.294 17 Y C 2.529 178.471 175.900 0.070 0.000 1.142 17 Y CA 0.825 58.974 58.100 0.082 0.000 1.314 17 Y CB -0.021 38.475 38.460 0.059 0.000 0.991 17 Y HN 0.177 nan 8.280 nan 0.000 0.555 18 R N 0.461 121.091 120.500 0.217 0.000 2.062 18 R HA -0.136 4.204 4.340 0.000 0.000 0.226 18 R C 2.166 178.495 176.300 0.049 0.000 1.125 18 R CA 1.023 57.217 56.100 0.156 0.000 0.966 18 R CB -0.446 29.984 30.300 0.215 0.000 0.861 18 R HN 0.350 nan 8.270 nan 0.000 0.433 19 L N 1.061 122.291 121.223 0.011 0.000 2.043 19 L HA -0.171 4.169 4.340 0.000 0.000 0.212 19 L C 1.911 178.699 176.870 -0.136 0.000 1.075 19 L CA 2.229 56.992 54.840 -0.128 0.000 0.752 19 L CB -1.086 40.914 42.059 -0.098 0.000 0.891 19 L HN 0.172 nan 8.230 nan 0.000 0.432 20 T N -0.967 113.533 114.554 -0.089 0.000 2.788 20 T HA -0.127 4.223 4.350 0.000 0.000 0.268 20 T C 1.899 176.565 174.700 -0.056 0.000 1.044 20 T CA 1.650 63.695 62.100 -0.092 0.000 1.139 20 T CB -0.215 68.588 68.868 -0.108 0.000 0.867 20 T HN 0.278 nan 8.240 nan 0.000 0.454 21 V N 0.863 120.766 119.914 -0.018 0.000 2.358 21 V HA -0.107 4.013 4.120 0.000 0.000 0.246 21 V C 2.572 178.654 176.094 -0.020 0.000 1.047 21 V CA 1.058 63.360 62.300 0.003 0.000 1.035 21 V CB -0.829 31.021 31.823 0.045 0.000 0.658 21 V HN 0.285 nan 8.190 nan 0.000 0.452 22 V N 0.082 119.962 119.914 -0.058 0.000 2.219 22 V HA -0.279 3.841 4.120 0.000 0.000 0.248 22 V C 2.504 178.541 176.094 -0.094 0.000 1.053 22 V CA 2.357 64.598 62.300 -0.098 0.000 1.009 22 V CB -0.584 31.057 31.823 -0.302 0.000 0.636 22 V HN 0.386 nan 8.190 nan 0.000 0.445 23 V N 0.172 120.012 119.914 -0.124 0.000 2.278 23 V HA -0.356 3.764 4.120 0.000 0.000 0.251 23 V C 2.660 178.719 176.094 -0.058 0.000 1.062 23 V CA 2.433 64.675 62.300 -0.096 0.000 1.038 23 V CB -1.242 30.515 31.823 -0.110 0.000 0.646 23 V HN 0.611 nan 8.190 nan 0.000 0.447 24 A N -0.729 122.061 122.820 -0.050 0.000 1.873 24 A HA -0.221 4.099 4.320 0.000 0.000 0.215 24 A C 2.299 179.867 177.584 -0.026 0.000 1.186 24 A CA 1.930 53.947 52.037 -0.032 0.000 0.616 24 A CB -0.431 18.554 19.000 -0.025 0.000 0.823 24 A HN 0.546 nan 8.150 nan 0.000 0.442 25 K N -1.061 119.327 120.400 -0.019 0.000 2.148 25 K HA -0.123 4.197 4.320 0.000 0.000 0.204 25 K C 2.299 178.886 176.600 -0.021 0.000 1.050 25 K CA 1.334 57.616 56.287 -0.009 0.000 0.942 25 K CB -0.089 32.418 32.500 0.011 0.000 0.724 25 K HN 0.295 nan 8.250 nan 0.000 0.446 26 R N 1.337 121.818 120.500 -0.032 0.000 2.092 26 R HA -0.012 4.328 4.340 0.000 0.000 0.231 26 R C 1.877 178.134 176.300 -0.071 0.000 1.119 26 R CA 1.577 57.650 56.100 -0.045 0.000 0.970 26 R CB -0.596 29.678 30.300 -0.043 0.000 0.864 26 R HN 0.155 nan 8.270 nan 0.000 0.440 27 A N 0.043 122.832 122.820 -0.052 0.000 1.933 27 A HA -0.189 4.131 4.320 0.000 0.000 0.218 27 A C 2.108 179.650 177.584 -0.071 0.000 1.175 27 A CA 1.482 53.491 52.037 -0.047 0.000 0.628 27 A CB -0.516 18.475 19.000 -0.014 0.000 0.814 27 A HN 0.499 nan 8.150 nan 0.000 0.444 28 Q N -0.232 119.525 119.800 -0.071 0.000 2.002 28 Q HA -0.292 4.048 4.340 0.000 0.000 0.204 28 Q C 2.380 178.259 176.000 -0.201 0.000 0.988 28 Q CA 2.528 58.279 55.803 -0.088 0.000 0.843 28 Q CB -0.262 28.447 28.738 -0.048 0.000 0.908 28 Q HN 0.914 nan 8.270 nan 0.000 0.420 29 Q N -0.508 119.146 119.800 -0.243 0.000 2.170 29 Q HA -0.169 4.171 4.340 0.000 0.000 0.203 29 Q C 1.914 177.548 176.000 -0.610 0.000 0.976 29 Q CA 1.031 56.488 55.803 -0.578 0.000 0.858 29 Q CB -0.290 28.410 28.738 -0.063 0.000 0.907 29 Q HN 0.230 nan 8.270 nan 0.000 0.433 30 L N 1.019 122.026 121.223 -0.358 0.000 2.079 30 L HA -0.165 4.175 4.340 0.000 0.000 0.210 30 L C 2.097 178.751 176.870 -0.360 0.000 1.081 30 L CA 1.649 56.215 54.840 -0.457 0.000 0.752 30 L CB -0.560 41.156 42.059 -0.572 0.000 0.896 30 L HN 0.408 nan 8.230 nan 0.000 0.433 31 L N -4.049 117.094 121.223 -0.133 0.000 2.145 31 L HA 0.117 4.457 4.340 0.000 0.000 0.201 31 L C 2.532 179.362 176.870 -0.068 0.000 1.075 31 L CA 0.539 55.426 54.840 0.078 0.000 0.773 31 L CB -0.941 41.165 42.059 0.078 0.000 0.936 31 L HN -0.162 nan 8.230 nan 0.000 0.451 32 R N 0.618 120.983 120.500 -0.224 0.000 2.113 32 R HA -0.126 4.214 4.340 0.000 0.000 0.231 32 R C 2.396 178.664 176.300 -0.053 0.000 1.129 32 R CA 1.893 57.892 56.100 -0.169 0.000 0.915 32 R CB -1.227 28.943 30.300 -0.216 0.000 0.837 32 R HN 0.532 nan 8.270 nan 0.000 0.430 33 H N -0.825 118.243 119.070 -0.003 0.000 2.563 33 H HA 0.327 4.883 4.556 0.000 0.000 0.272 33 H C 0.603 175.966 175.328 0.059 0.000 1.005 33 H CA 0.871 56.927 56.048 0.013 0.000 1.171 33 H CB -0.691 29.042 29.762 -0.049 0.000 1.351 33 H HN 0.373 nan 8.280 nan 0.000 0.602 34 G N -0.075 108.783 108.800 0.097 0.000 2.697 34 G HA2 -0.170 3.790 3.960 0.000 0.000 0.684 34 G HA3 -0.170 3.790 3.960 0.000 0.000 0.684 34 G C -0.364 174.603 174.900 0.111 0.000 1.274 34 G CA -0.533 44.645 45.100 0.130 0.000 0.806 34 G HN 0.162 nan 8.290 nan 0.000 0.644 35 F N 0.988 120.921 119.950 -0.028 0.000 2.748 35 F HA 0.238 4.765 4.527 0.000 0.000 0.299 35 F C 2.246 178.071 175.800 0.042 0.000 1.154 35 F CA 0.693 58.636 58.000 -0.095 0.000 1.446 35 F CB 0.396 39.262 39.000 -0.223 0.000 1.112 35 F HN 0.319 nan 8.300 nan 0.000 0.584 36 K N 0.336 120.854 120.400 0.197 0.000 2.476 36 K HA 0.058 4.378 4.320 0.000 0.000 0.196 36 K C 0.004 176.753 176.600 0.248 0.000 1.025 36 K CA 0.135 56.576 56.287 0.257 0.000 1.138 36 K CB -0.722 31.923 32.500 0.241 0.000 0.860 36 K HN 0.174 nan 8.250 nan 0.000 0.515 37 N N 1.257 120.036 118.700 0.132 0.000 3.167 37 N HA -0.042 4.698 4.740 0.000 0.000 0.318 37 N C -0.233 175.290 175.510 0.022 0.000 1.268 37 N CA 0.342 53.417 53.050 0.042 0.000 1.197 37 N CB 0.199 38.542 38.487 -0.240 0.000 1.464 37 N HN -0.036 nan 8.380 nan 0.000 0.555 38 T N -1.542 113.098 114.554 0.144 0.000 2.940 38 T HA 0.418 4.768 4.350 0.000 0.000 0.288 38 T C 0.977 175.716 174.700 0.066 0.000 1.045 38 T CA -0.807 61.349 62.100 0.094 0.000 1.018 38 T CB 1.112 70.049 68.868 0.114 0.000 1.151 38 T HN 0.005 nan 8.240 nan 0.000 0.529 39 V N 1.501 121.419 119.914 0.006 0.000 3.528 39 V HA 0.384 4.504 4.120 0.000 0.000 0.294 39 V C 0.338 176.407 176.094 -0.042 0.000 1.404 39 V CA -0.065 62.237 62.300 0.003 0.000 1.065 39 V CB 0.091 31.918 31.823 0.006 0.000 0.904 39 V HN 0.621 nan 8.190 nan 0.000 0.435 40 L N -2.021 119.141 121.223 -0.101 0.000 3.320 40 L HA 0.646 4.986 4.340 0.000 0.000 0.331 40 L C 0.939 177.699 176.870 -0.183 0.000 1.306 40 L CA 0.140 54.902 54.840 -0.130 0.000 0.892 40 L CB -0.259 41.714 42.059 -0.144 0.000 1.337 40 L HN 0.155 nan 8.230 nan 0.000 0.604 41 E N 1.535 121.638 120.200 -0.161 0.000 2.046 41 E HA 0.076 4.426 4.350 0.000 0.000 0.190 41 E C -0.820 175.678 176.600 -0.171 0.000 0.982 41 E CA 1.187 57.476 56.400 -0.185 0.000 0.800 41 E CB -0.775 28.866 29.700 -0.100 0.000 0.756 41 E HN 0.407 nan 8.360 nan 0.000 0.449 42 P HA -0.263 nan 4.420 nan 0.000 0.230 42 P C 1.054 178.267 177.300 -0.146 0.000 0.895 42 P CA 2.313 65.342 63.100 -0.118 0.000 1.085 42 P CB -0.217 31.434 31.700 -0.082 0.000 0.664 43 E N 0.483 120.615 120.200 -0.114 0.000 2.001 43 E HA -0.096 4.254 4.350 0.000 0.000 0.193 43 E C 0.406 176.942 176.600 -0.107 0.000 0.994 43 E CA 1.422 57.760 56.400 -0.102 0.000 0.815 43 E CB -0.930 28.728 29.700 -0.069 0.000 0.770 43 E HN 0.454 nan 8.360 nan 0.000 0.453 44 E N 1.249 121.394 120.200 -0.092 0.000 2.145 44 E HA 0.299 4.649 4.350 0.000 0.000 0.262 44 E C -0.588 175.952 176.600 -0.100 0.000 0.883 44 E CA -0.546 55.809 56.400 -0.075 0.000 0.748 44 E CB 1.134 30.806 29.700 -0.047 0.000 1.140 44 E HN 0.126 nan 8.360 nan 0.000 0.417 45 R N 2.007 122.448 120.500 -0.099 0.000 3.121 45 R HA 0.621 4.961 4.340 0.000 0.000 0.242 45 R C -2.885 173.384 176.300 -0.052 0.000 1.402 45 R CA -2.340 53.670 56.100 -0.151 0.000 1.042 45 R CB -1.458 28.707 30.300 -0.225 0.000 1.410 45 R HN 0.125 nan 8.270 nan 0.000 0.494 46 P HA 0.215 nan 4.420 nan 0.000 0.271 46 P C -1.206 176.277 177.300 0.304 0.000 1.216 46 P CA -0.136 62.996 63.100 0.053 0.000 0.771 46 P CB 0.490 32.128 31.700 -0.103 0.000 0.864 47 K N 2.122 122.638 120.400 0.193 0.000 2.557 47 K HA 0.680 5.000 4.320 0.000 0.000 0.257 47 K C -1.474 175.116 176.600 -0.017 0.000 0.933 47 K CA -0.916 55.411 56.287 0.066 0.000 0.820 47 K CB 1.933 34.535 32.500 0.170 0.000 1.330 47 K HN 0.366 nan 8.250 nan 0.000 0.432 48 M N 1.804 121.327 119.600 -0.128 0.000 2.690 48 M HA 0.260 4.740 4.480 0.000 0.000 0.302 48 M C -0.865 175.358 176.300 -0.129 0.000 1.234 48 M CA -0.343 54.899 55.300 -0.097 0.000 0.853 48 M CB 2.509 35.055 32.600 -0.091 0.000 1.748 48 M HN 0.777 nan 8.290 nan 0.000 0.469 49 Q N 0.121 119.872 119.800 -0.083 0.000 2.172 49 Q HA 0.172 4.512 4.340 0.000 0.000 0.217 49 Q C 0.567 176.529 176.000 -0.063 0.000 0.832 49 Q CA -0.034 55.726 55.803 -0.072 0.000 1.010 49 Q CB 0.496 29.210 28.738 -0.040 0.000 1.133 49 Q HN 0.861 nan 8.270 nan 0.000 0.489 50 T N 0.743 115.256 114.554 -0.069 0.000 2.962 50 T HA -0.011 4.339 4.350 0.000 0.000 0.270 50 T C 0.340 175.009 174.700 -0.052 0.000 1.088 50 T CA 0.980 63.048 62.100 -0.053 0.000 1.127 50 T CB 0.040 68.877 68.868 -0.052 0.000 0.883 50 T HN 0.166 nan 8.240 nan 0.000 0.493 51 L N -0.997 120.181 121.223 -0.075 0.000 2.786 51 L HA 0.473 4.813 4.340 0.000 0.000 0.259 51 L C -1.035 175.749 176.870 -0.143 0.000 1.099 51 L CA -0.472 54.322 54.840 -0.076 0.000 0.995 51 L CB 1.095 43.114 42.059 -0.067 0.000 1.580 51 L HN -0.464 nan 8.230 nan 0.000 0.373 52 E N 0.044 120.127 120.200 -0.195 0.000 2.419 52 E HA 0.269 4.619 4.350 0.000 0.000 0.190 52 E C 1.367 177.349 176.600 -1.031 0.000 1.040 52 E CA 0.619 56.746 56.400 -0.455 0.000 0.900 52 E CB 0.071 29.654 29.700 -0.195 0.000 1.054 52 E HN 0.822 nan 8.360 nan 0.000 0.462 53 G N 1.105 109.590 108.800 -0.526 0.000 2.621 53 G HA2 -0.248 3.712 3.960 0.000 0.000 0.215 53 G HA3 -0.248 3.712 3.960 0.000 0.000 0.215 53 G C 1.355 176.046 174.900 -0.348 0.000 1.127 53 G CA 0.249 45.123 45.100 -0.378 0.000 0.747 53 G HN 0.345 nan 8.290 nan 0.000 0.561 54 L N -0.738 120.215 121.223 -0.450 0.000 2.362 54 L HA 0.163 4.503 4.340 0.000 0.000 0.219 54 L C 2.174 179.154 176.870 0.184 0.000 1.134 54 L CA 0.448 55.224 54.840 -0.107 0.000 0.807 54 L CB -0.211 41.845 42.059 -0.005 0.000 0.927 54 L HN 0.357 nan 8.230 nan 0.000 0.447 55 F N -0.683 119.407 119.950 0.233 0.000 2.411 55 F HA -0.251 4.276 4.527 0.000 0.000 0.299 55 F C 2.040 178.073 175.800 0.388 0.000 1.077 55 F CA 0.428 58.623 58.000 0.325 0.000 1.439 55 F CB -0.193 38.916 39.000 0.181 0.000 1.085 55 F HN 0.276 nan 8.300 nan 0.000 0.564 56 D N -0.043 120.547 120.400 0.317 0.000 2.943 56 D HA -0.007 4.633 4.640 0.000 0.000 0.282 56 D C 0.358 176.522 176.300 -0.227 0.000 1.148 56 D CA 1.396 55.478 54.000 0.137 0.000 1.006 56 D CB 0.137 40.970 40.800 0.056 0.000 1.168 56 D HN 0.390 nan 8.370 nan 0.000 0.450 57 D N -1.118 119.042 120.400 -0.400 0.000 2.996 57 D HA 0.177 4.817 4.640 0.000 0.000 0.343 57 D C -2.108 173.817 176.300 -0.625 0.000 1.574 57 D CA -0.490 52.987 54.000 -0.872 0.000 0.773 57 D CB 0.566 40.944 40.800 -0.704 0.000 1.241 57 D HN 0.030 nan 8.370 nan 0.000 0.469 58 P HA 0.027 nan 4.420 nan 0.000 0.200 58 P C -0.255 176.889 177.300 -0.259 0.000 1.186 58 P CA 0.323 63.273 63.100 -0.249 0.000 0.896 58 P CB 0.279 31.910 31.700 -0.115 0.000 0.729 59 N N -0.663 117.946 118.700 -0.151 0.000 2.425 59 N HA 0.304 5.044 4.740 0.000 0.000 0.268 59 N C 0.609 176.102 175.510 -0.027 0.000 0.991 59 N CA -0.170 52.835 53.050 -0.074 0.000 0.931 59 N CB 1.697 40.194 38.487 0.016 0.000 1.130 59 N HN 0.008 nan 8.380 nan 0.000 0.493 60 A N 3.730 126.549 122.820 -0.000 0.000 1.841 60 A HA -0.230 4.090 4.320 0.000 0.000 0.216 60 A C 1.676 179.345 177.584 0.142 0.000 1.199 60 A CA 1.643 53.774 52.037 0.158 0.000 0.621 60 A CB -0.460 18.611 19.000 0.117 0.000 0.835 60 A HN 0.782 nan 8.150 nan 0.000 0.445 61 E N 0.074 120.324 120.200 0.083 0.000 2.268 61 E HA -0.064 4.286 4.350 0.000 0.000 0.195 61 E C 1.544 178.213 176.600 0.116 0.000 0.995 61 E CA 1.412 57.855 56.400 0.071 0.000 0.836 61 E CB -1.360 28.350 29.700 0.015 0.000 0.763 61 E HN 0.512 nan 8.360 nan 0.000 0.491 62 T N -0.080 114.567 114.554 0.154 0.000 2.929 62 T HA -0.136 4.214 4.350 0.000 0.000 0.271 62 T C 0.713 175.576 174.700 0.273 0.000 1.085 62 T CA 1.176 63.381 62.100 0.174 0.000 1.125 62 T CB -0.250 68.727 68.868 0.181 0.000 0.874 62 T HN 0.277 nan 8.240 nan 0.000 0.494 63 W N 1.437 122.764 121.300 0.044 0.000 2.501 63 W HA 0.361 5.021 4.660 0.000 0.000 0.309 63 W C 2.826 179.324 176.519 -0.034 0.000 1.165 63 W CA -0.071 57.289 57.345 0.025 0.000 1.381 63 W CB -1.366 28.116 29.460 0.037 0.000 1.142 63 W HN 0.199 nan 8.180 nan 0.000 0.509 64 A N 0.388 123.334 122.820 0.210 0.000 1.909 64 A HA -0.338 3.982 4.320 0.000 0.000 0.221 64 A C 1.974 179.562 177.584 0.007 0.000 1.223 64 A CA 3.123 55.197 52.037 0.062 0.000 0.658 64 A CB -1.079 17.933 19.000 0.019 0.000 0.831 64 A HN 0.328 nan 8.150 nan 0.000 0.462 65 M N -1.702 117.900 119.600 0.004 0.000 2.099 65 M HA -0.119 4.361 4.480 0.000 0.000 0.262 65 M C 2.179 178.456 176.300 -0.039 0.000 1.067 65 M CA 1.913 57.186 55.300 -0.044 0.000 1.124 65 M CB -0.264 32.306 32.600 -0.051 0.000 1.353 65 M HN 0.253 nan 8.290 nan 0.000 0.410 66 K N 1.161 121.552 120.400 -0.014 0.000 2.360 66 K HA -0.163 4.157 4.320 0.000 0.000 0.201 66 K C 1.313 177.873 176.600 -0.067 0.000 1.046 66 K CA 1.531 57.790 56.287 -0.046 0.000 0.945 66 K CB -0.093 32.366 32.500 -0.068 0.000 0.750 66 K HN 0.604 nan 8.250 nan 0.000 0.464 67 E N -1.110 119.060 120.200 -0.051 0.000 2.132 67 E HA -0.035 4.315 4.350 0.000 0.000 0.193 67 E C 1.754 178.330 176.600 -0.039 0.000 0.951 67 E CA 0.212 56.581 56.400 -0.051 0.000 0.843 67 E CB -0.535 29.143 29.700 -0.037 0.000 0.807 67 E HN 0.032 nan 8.360 nan 0.000 0.467 68 L N 1.286 122.480 121.223 -0.048 0.000 2.127 68 L HA -0.070 4.270 4.340 0.000 0.000 0.211 68 L C 2.158 179.000 176.870 -0.047 0.000 1.089 68 L CA 1.289 56.093 54.840 -0.062 0.000 0.757 68 L CB -0.279 41.706 42.059 -0.123 0.000 0.899 68 L HN 0.254 nan 8.230 nan 0.000 0.434 69 L N -1.476 119.717 121.223 -0.050 0.000 2.265 69 L HA -0.089 4.251 4.340 0.000 0.000 0.215 69 L C 0.764 177.622 176.870 -0.020 0.000 1.117 69 L CA 0.593 55.410 54.840 -0.038 0.000 0.782 69 L CB -0.146 41.886 42.059 -0.045 0.000 0.914 69 L HN 0.225 nan 8.230 nan 0.000 0.441 70 T N -1.405 113.136 114.554 -0.021 0.000 2.881 70 T HA 0.368 4.718 4.350 0.000 0.000 0.278 70 T C 0.646 175.350 174.700 0.008 0.000 0.982 70 T CA -0.062 62.031 62.100 -0.012 0.000 0.989 70 T CB 1.438 70.292 68.868 -0.025 0.000 1.058 70 T HN 0.214 nan 8.240 nan 0.000 0.529 71 G N 0.257 109.065 108.800 0.015 0.000 3.949 71 G HA2 0.164 4.124 3.960 0.000 0.000 0.295 71 G HA3 0.164 4.124 3.960 0.000 0.000 0.295 71 G C 0.941 175.860 174.900 0.033 0.000 1.286 71 G CA -0.397 44.722 45.100 0.032 0.000 1.171 71 G HN 0.518 nan 8.290 nan 0.000 0.586 72 R N -0.686 119.830 120.500 0.027 0.000 2.146 72 R HA 0.234 4.574 4.340 0.000 0.000 0.206 72 R C 0.619 176.945 176.300 0.043 0.000 1.049 72 R CA -0.092 56.025 56.100 0.028 0.000 1.029 72 R CB 0.038 30.347 30.300 0.014 0.000 0.949 72 R HN 0.284 nan 8.270 nan 0.000 0.471 73 L N 1.214 122.469 121.223 0.053 0.000 2.472 73 L HA 0.196 4.536 4.340 0.000 0.000 0.260 73 L C -0.131 176.815 176.870 0.127 0.000 1.209 73 L CA -0.333 54.552 54.840 0.075 0.000 0.817 73 L CB 0.838 42.935 42.059 0.062 0.000 1.106 73 L HN -0.198 nan 8.230 nan 0.000 0.479 74 V N 1.424 121.424 119.914 0.142 0.000 2.569 74 V HA 0.337 4.457 4.120 0.000 0.000 0.301 74 V C -0.810 175.413 176.094 0.215 0.000 1.044 74 V CA -0.495 61.897 62.300 0.154 0.000 0.874 74 V CB 1.304 33.161 31.823 0.056 0.000 1.002 74 V HN 0.531 nan 8.190 nan 0.000 0.424 75 F N 2.187 122.142 119.950 0.008 0.000 2.427 75 F HA 0.990 5.517 4.527 0.000 0.000 0.348 75 F C 0.328 176.136 175.800 0.014 0.000 1.125 75 F CA -0.507 57.499 58.000 0.011 0.000 0.989 75 F CB 1.581 40.588 39.000 0.013 0.000 1.165 75 F HN 0.594 nan 8.300 nan 0.000 0.442 76 G N 2.694 111.483 108.800 -0.018 0.000 2.714 76 G HA2 0.307 4.267 3.960 0.000 0.000 0.292 76 G HA3 0.307 4.267 3.960 0.000 0.000 0.292 76 G C -0.133 174.763 174.900 -0.007 0.000 1.308 76 G CA -0.671 44.371 45.100 -0.097 0.000 0.964 76 G HN 0.619 nan 8.290 nan 0.000 0.484 77 E N -0.321 119.866 120.200 -0.022 0.000 2.107 77 E HA -0.035 4.315 4.350 0.000 0.000 0.191 77 E C -0.052 176.556 176.600 0.013 0.000 0.982 77 E CA 0.827 57.233 56.400 0.010 0.000 0.809 77 E CB 0.212 29.912 29.700 -0.001 0.000 0.756 77 E HN 0.335 nan 8.360 nan 0.000 0.459 78 N N 0.409 119.109 118.700 -0.000 0.000 2.751 78 N HA 0.048 4.788 4.740 0.000 0.000 0.238 78 N C -0.036 175.472 175.510 -0.004 0.000 1.351 78 N CA -0.002 53.050 53.050 0.003 0.000 0.751 78 N CB 1.306 39.794 38.487 0.002 0.000 1.342 78 N HN 0.009 nan 8.380 nan 0.000 0.540 79 L N 1.016 122.239 121.223 0.001 0.000 2.121 79 L HA 0.376 4.716 4.340 0.000 0.000 0.200 79 L C 0.046 176.918 176.870 0.003 0.000 1.077 79 L CA 1.539 56.378 54.840 -0.002 0.000 0.766 79 L CB 0.353 42.415 42.059 0.005 0.000 0.931 79 L HN 0.091 nan 8.230 nan 0.000 0.452 80 V N 0.782 120.701 119.914 0.008 0.000 2.531 80 V HA 0.389 4.509 4.120 0.000 0.000 0.301 80 V C -2.223 173.875 176.094 0.006 0.000 1.034 80 V CA -1.607 60.697 62.300 0.007 0.000 0.865 80 V CB 1.046 32.873 31.823 0.008 0.000 0.995 80 V HN 0.159 nan 8.190 nan 0.000 0.424 81 P HA -0.030 nan 4.420 nan 0.000 0.257 81 P C 0.940 178.242 177.300 0.004 0.000 1.153 81 P CA 0.357 63.459 63.100 0.004 0.000 0.762 81 P CB 0.483 32.185 31.700 0.003 0.000 0.743 82 E N 2.508 122.711 120.200 0.006 0.000 2.181 82 E HA -0.312 4.038 4.350 0.000 0.000 0.225 82 E C 1.276 177.878 176.600 0.003 0.000 1.073 82 E CA 1.871 58.275 56.400 0.007 0.000 0.916 82 E CB -0.621 29.084 29.700 0.009 0.000 0.793 82 E HN 0.613 nan 8.360 nan 0.000 0.472 83 D N -0.191 120.210 120.400 0.001 0.000 2.277 83 D HA -0.062 4.578 4.640 0.000 0.000 0.209 83 D C 2.005 178.301 176.300 -0.007 0.000 0.970 83 D CA 0.492 54.491 54.000 -0.002 0.000 0.874 83 D CB 0.208 41.008 40.800 0.000 0.000 0.982 83 D HN 0.032 nan 8.370 nan 0.000 0.504 84 R N 0.971 121.467 120.500 -0.006 0.000 2.237 84 R HA -0.039 4.301 4.340 0.000 0.000 0.219 84 R C 2.289 178.581 176.300 -0.014 0.000 1.080 84 R CA 0.689 56.785 56.100 -0.007 0.000 0.995 84 R CB -0.728 29.571 30.300 -0.002 0.000 0.875 84 R HN 0.239 nan 8.270 nan 0.000 0.462 85 L N 0.660 121.872 121.223 -0.019 0.000 2.005 85 L HA -0.194 4.146 4.340 0.000 0.000 0.207 85 L C 2.382 179.209 176.870 -0.071 0.000 1.072 85 L CA 1.876 56.696 54.840 -0.033 0.000 0.744 85 L CB -0.414 41.630 42.059 -0.025 0.000 0.895 85 L HN 0.468 nan 8.230 nan 0.000 0.433 86 Q N -0.845 118.911 119.800 -0.073 0.000 2.226 86 Q HA -0.233 4.107 4.340 0.000 0.000 0.204 86 Q C 2.021 177.963 176.000 -0.097 0.000 0.975 86 Q CA 1.120 56.853 55.803 -0.117 0.000 0.866 86 Q CB -0.423 28.277 28.738 -0.063 0.000 0.915 86 Q HN 0.342 nan 8.270 nan 0.000 0.440 87 K N 1.088 121.458 120.400 -0.050 0.000 2.007 87 K HA -0.103 4.217 4.320 0.000 0.000 0.206 87 K C 1.957 178.545 176.600 -0.019 0.000 1.047 87 K CA 1.147 57.418 56.287 -0.027 0.000 0.937 87 K CB 0.045 32.537 32.500 -0.013 0.000 0.718 87 K HN 0.173 nan 8.250 nan 0.000 0.438 88 E N 0.537 120.729 120.200 -0.014 0.000 2.153 88 E HA -0.169 4.181 4.350 0.000 0.000 0.194 88 E C 1.910 178.533 176.600 0.038 0.000 0.988 88 E CA 0.911 57.318 56.400 0.013 0.000 0.811 88 E CB -0.117 29.593 29.700 0.018 0.000 0.746 88 E HN 0.223 nan 8.360 nan 0.000 0.466 89 M N 0.609 120.194 119.600 -0.025 0.000 2.200 89 M HA -0.109 4.371 4.480 0.000 0.000 0.265 89 M C 1.658 177.980 176.300 0.037 0.000 1.066 89 M CA 1.434 56.706 55.300 -0.046 0.000 1.127 89 M CB 0.126 32.504 32.600 -0.370 0.000 1.379 89 M HN -0.037 nan 8.290 nan 0.000 0.420 90 E N -0.741 119.444 120.200 -0.024 0.000 2.106 90 E HA -0.170 4.180 4.350 0.000 0.000 0.192 90 E C 2.083 178.723 176.600 0.067 0.000 0.984 90 E CA 0.987 57.405 56.400 0.030 0.000 0.806 90 E CB -0.116 29.587 29.700 0.005 0.000 0.750 90 E HN 0.497 nan 8.360 nan 0.000 0.458 91 R N 0.269 120.800 120.500 0.052 0.000 2.096 91 R HA -0.060 4.280 4.340 0.000 0.000 0.235 91 R C 2.084 178.404 176.300 0.034 0.000 1.127 91 R CA 1.126 57.249 56.100 0.038 0.000 0.968 91 R CB -0.075 30.241 30.300 0.026 0.000 0.861 91 R HN 0.224 nan 8.270 nan 0.000 0.440 92 I N -1.364 119.249 120.570 0.072 0.000 3.854 92 I HA -0.003 4.167 4.170 0.000 0.000 0.312 92 I C -0.216 175.774 176.117 -0.211 0.000 1.273 92 I CA 0.089 61.352 61.300 -0.062 0.000 1.298 92 I CB 0.471 38.430 38.000 -0.067 0.000 1.071 92 I HN -0.019 nan 8.210 nan 0.000 0.428 93 Y N 2.277 122.591 120.300 0.024 0.000 2.388 93 Y HA 0.437 4.987 4.550 0.000 0.000 0.328 93 Y C -2.439 173.494 175.900 0.055 0.000 0.963 93 Y CA -2.995 55.133 58.100 0.048 0.000 1.240 93 Y CB 0.488 38.992 38.460 0.073 0.000 1.118 93 Y HN -0.097 nan 8.280 nan 0.000 0.484 94 P HA 0.637 nan 4.420 nan 0.000 0.283 94 P C 0.639 178.007 177.300 0.113 0.000 1.271 94 P CA -0.224 62.934 63.100 0.096 0.000 0.841 94 P CB 1.873 33.601 31.700 0.046 0.000 1.122 95 G N -1.361 107.494 108.800 0.091 0.000 2.901 95 G HA2 -0.131 3.829 3.960 0.000 0.000 0.194 95 G HA3 -0.131 3.829 3.960 0.000 0.000 0.194 95 G C 0.019 174.964 174.900 0.075 0.000 1.020 95 G CA 0.096 45.248 45.100 0.088 0.000 0.787 95 G HN 0.578 nan 8.290 nan 0.000 0.477 96 E N 0.000 120.249 120.200 0.082 0.000 2.725 96 E HA 0.000 4.350 4.350 0.000 0.000 0.291 96 E CA 0.000 56.441 56.400 0.068 0.000 0.976 96 E CB 0.000 29.731 29.700 0.051 0.000 0.812 96 E HN 0.000 nan 8.360 nan 0.000 0.440