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 3ktb_1_A DATA FIRST_RESID -2 DATA SEQUENCE SNAXKKIEIF DPAXCcPTGL cGTNINPELX RIAVVIESLK KQGIIVTRHN DATA SEQUENCE LRDEPQVYVS NKTVNDFLQK HGADALPITL VDGEIAVSQT YPTTKQXSEW DATA SEQUENCE TGVNLD 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 S HA 0.000 nan 4.470 nan 0.000 0.327 -2 S C 0.000 174.614 174.600 0.024 0.000 1.055 -2 S CA 0.000 58.212 58.200 0.019 0.000 1.107 -2 S CB 0.000 63.211 63.200 0.018 0.000 0.593 -1 N N -0.000 118.719 118.700 0.032 0.000 2.404 -1 N HA 0.753 5.493 4.740 0.000 0.000 0.297 -1 N C 0.072 175.603 175.510 0.034 0.000 1.163 -1 N CA -0.896 52.175 53.050 0.035 0.000 0.864 -1 N CB 1.209 39.726 38.487 0.049 0.000 1.247 -1 N HN 0.823 nan 8.380 nan 0.000 0.510 3 K N 2.918 123.274 120.400 -0.074 0.000 2.322 3 K HA 0.345 4.665 4.320 0.000 0.000 0.283 3 K C -0.901 175.636 176.600 -0.105 0.000 1.042 3 K CA -0.152 56.097 56.287 -0.063 0.000 0.958 3 K CB 0.408 32.878 32.500 -0.051 0.000 0.984 3 K HN 0.454 nan 8.250 nan 0.000 0.473 4 I N 3.341 123.873 120.570 -0.063 0.000 2.436 4 I HA 0.273 4.443 4.170 0.000 0.000 0.289 4 I C -0.560 175.530 176.117 -0.045 0.000 1.010 4 I CA -0.582 60.678 61.300 -0.067 0.000 1.098 4 I CB 1.920 39.935 38.000 0.026 0.000 1.266 4 I HN 0.654 nan 8.210 nan 0.000 0.434 5 E N 6.685 126.865 120.200 -0.033 0.000 2.246 5 E HA 0.594 4.944 4.350 0.000 0.000 0.266 5 E C -1.507 175.099 176.600 0.011 0.000 0.880 5 E CA -0.611 55.758 56.400 -0.051 0.000 0.762 5 E CB 2.196 31.918 29.700 0.036 0.000 1.180 5 E HN 0.507 nan 8.360 nan 0.000 0.416 6 I N 4.514 125.010 120.570 -0.124 0.000 2.406 6 I HA 0.307 4.477 4.170 0.000 0.000 0.290 6 I C -0.911 175.130 176.117 -0.125 0.000 0.999 6 I CA -0.717 60.596 61.300 0.022 0.000 1.124 6 I CB 1.118 39.170 38.000 0.086 0.000 1.289 6 I HN 0.487 nan 8.210 nan 0.000 0.441 7 F N 4.539 124.505 119.950 0.027 0.000 2.313 7 F HA 0.284 4.811 4.527 0.000 0.000 0.369 7 F C 0.646 176.572 175.800 0.211 0.000 1.109 7 F CA -0.764 57.278 58.000 0.070 0.000 1.132 7 F CB 0.457 39.375 39.000 -0.138 0.000 1.291 7 F HN 0.403 nan 8.300 nan 0.000 0.496 8 D N 4.487 125.105 120.400 0.363 0.000 2.360 8 D HA 0.150 4.790 4.640 0.000 0.000 0.242 8 D C -2.068 174.423 176.300 0.319 0.000 1.184 8 D CA -0.993 53.201 54.000 0.325 0.000 0.930 8 D CB 0.684 41.648 40.800 0.273 0.000 1.161 8 D HN 0.141 nan 8.370 nan 0.000 0.447 9 P HA 0.053 nan 4.420 nan 0.000 0.274 9 P C -0.574 176.771 177.300 0.074 0.000 1.264 9 P CA -0.169 63.000 63.100 0.115 0.000 0.795 9 P CB 0.352 32.105 31.700 0.089 0.000 1.064 13 c N -1.625 116.988 118.600 0.021 0.000 3.239 13 c HA 0.623 5.193 4.570 0.000 0.000 0.317 13 c C -1.957 172.145 174.090 0.020 0.000 1.310 13 c CA -1.275 55.064 56.329 0.017 0.000 1.371 13 c CB 0.373 42.888 42.510 0.009 0.000 1.714 13 c HN 0.092 nan 8.230 nan 0.000 0.473 14 P HA -0.077 nan 4.420 nan 0.000 0.219 14 P C 1.409 178.711 177.300 0.003 0.000 1.146 14 P CA 2.630 65.739 63.100 0.015 0.000 0.808 14 P CB 0.039 31.741 31.700 0.003 0.000 0.779 15 T N -6.581 107.968 114.554 -0.009 0.000 3.040 15 T HA 0.356 4.706 4.350 0.000 0.000 0.250 15 T C 1.631 176.314 174.700 -0.028 0.000 1.058 15 T CA 0.475 62.556 62.100 -0.032 0.000 0.988 15 T CB -0.497 68.347 68.868 -0.041 0.000 0.993 15 T HN 0.192 nan 8.240 nan 0.000 0.519 16 G N 1.976 110.777 108.800 0.001 0.000 2.189 16 G HA2 -0.247 3.713 3.960 0.000 0.000 0.267 16 G HA3 -0.247 3.713 3.960 0.000 0.000 0.267 16 G C 0.363 175.263 174.900 0.000 0.000 0.975 16 G CA 0.414 45.522 45.100 0.012 0.000 0.644 16 G HN 0.619 nan 8.290 nan 0.000 0.537 17 L N 1.160 122.376 121.223 -0.012 0.000 2.955 17 L HA 0.353 4.693 4.340 0.000 0.000 0.238 17 L C 0.893 177.760 176.870 -0.005 0.000 1.359 17 L CA -0.347 54.486 54.840 -0.013 0.000 1.214 17 L CB -0.623 41.423 42.059 -0.022 0.000 1.600 17 L HN 0.477 nan 8.230 nan 0.000 0.442 18 c N -2.002 116.599 118.600 0.001 0.000 2.634 18 c HA 0.977 5.547 4.570 0.000 0.000 0.313 18 c C 0.901 174.995 174.090 0.006 0.000 1.198 18 c CA -0.297 56.034 56.329 0.003 0.000 1.605 18 c CB 0.693 43.206 42.510 0.005 0.000 2.196 18 c HN 0.771 nan 8.230 nan 0.000 0.486 19 G N 2.678 111.481 108.800 0.005 0.000 2.513 19 G HA2 0.056 4.016 3.960 0.000 0.000 0.227 19 G HA3 0.056 4.016 3.960 0.000 0.000 0.227 19 G C 0.402 175.306 174.900 0.006 0.000 1.176 19 G CA 0.969 46.073 45.100 0.007 0.000 0.967 19 G HN 1.771 nan 8.290 nan 0.000 0.587 20 T N -2.832 111.727 114.554 0.008 0.000 3.125 20 T HA 0.189 4.539 4.350 0.000 0.000 0.252 20 T C 1.747 176.452 174.700 0.010 0.000 0.981 20 T CA 1.316 63.421 62.100 0.008 0.000 1.069 20 T CB -0.088 68.785 68.868 0.008 0.000 1.091 20 T HN 0.587 nan 8.240 nan 0.000 0.460 21 N N 1.443 120.151 118.700 0.013 0.000 2.011 21 N HA -0.096 4.644 4.740 0.000 0.000 0.199 21 N C 0.458 175.977 175.510 0.015 0.000 1.047 21 N CA 1.747 54.806 53.050 0.016 0.000 0.863 21 N CB -0.433 38.067 38.487 0.021 0.000 1.056 21 N HN 0.400 nan 8.380 nan 0.000 0.427 22 I N -0.389 120.190 120.570 0.015 0.000 5.933 22 I HA -0.248 3.922 4.170 0.000 0.000 0.126 22 I C -0.309 175.815 176.117 0.011 0.000 1.819 22 I CA -0.047 61.259 61.300 0.010 0.000 2.038 22 I CB -2.839 35.163 38.000 0.005 0.000 3.412 22 I HN 0.401 nan 8.210 nan 0.000 0.169 23 N N 3.831 122.544 118.700 0.021 0.000 2.315 23 N HA -0.011 4.729 4.740 0.000 0.000 0.270 23 N C -1.066 174.452 175.510 0.014 0.000 1.329 23 N CA -0.568 52.499 53.050 0.029 0.000 0.860 23 N CB 0.841 39.362 38.487 0.056 0.000 1.095 23 N HN 0.178 nan 8.380 nan 0.000 0.487 24 P HA -0.094 nan 4.420 nan 0.000 0.221 24 P C 0.903 178.197 177.300 -0.009 0.000 1.145 24 P CA 0.807 63.906 63.100 -0.002 0.000 0.795 24 P CB 0.388 32.090 31.700 0.003 0.000 0.775 25 E N -0.218 119.990 120.200 0.013 0.000 2.058 25 E HA -0.103 4.247 4.350 0.000 0.000 0.194 25 E C 1.246 177.790 176.600 -0.093 0.000 0.997 25 E CA 0.621 57.030 56.400 0.016 0.000 0.801 25 E CB -0.801 28.974 29.700 0.125 0.000 0.746 25 E HN 0.303 nan 8.360 nan 0.000 0.450 29 I N 2.213 122.702 120.570 -0.135 0.000 2.315 29 I HA 0.020 4.190 4.170 0.000 0.000 0.248 29 I C 2.092 178.130 176.117 -0.132 0.000 1.117 29 I CA 2.008 63.218 61.300 -0.150 0.000 1.404 29 I CB -0.038 37.792 38.000 -0.284 0.000 1.071 29 I HN 0.444 nan 8.210 nan 0.000 0.419 30 A N -0.579 122.154 122.820 -0.145 0.000 1.933 30 A HA -0.148 4.172 4.320 0.000 0.000 0.218 30 A C 2.384 179.927 177.584 -0.067 0.000 1.175 30 A CA 1.996 53.972 52.037 -0.102 0.000 0.628 30 A CB -1.128 17.815 19.000 -0.095 0.000 0.814 30 A HN 0.296 nan 8.150 nan 0.000 0.444 31 V N -0.589 119.289 119.914 -0.061 0.000 2.358 31 V HA -0.206 3.914 4.120 0.000 0.000 0.246 31 V C 2.576 178.648 176.094 -0.037 0.000 1.047 31 V CA 1.850 64.124 62.300 -0.043 0.000 1.035 31 V CB -0.588 31.212 31.823 -0.038 0.000 0.658 31 V HN 0.371 nan 8.190 nan 0.000 0.452 32 V N -0.079 119.811 119.914 -0.039 0.000 2.287 32 V HA -0.287 3.833 4.120 0.000 0.000 0.248 32 V C 2.191 178.272 176.094 -0.021 0.000 1.053 32 V CA 2.380 64.664 62.300 -0.027 0.000 1.027 32 V CB -0.450 31.359 31.823 -0.024 0.000 0.646 32 V HN 0.447 nan 8.190 nan 0.000 0.447 33 I N 0.024 120.576 120.570 -0.029 0.000 2.264 33 I HA -0.252 3.918 4.170 0.000 0.000 0.248 33 I C 2.584 178.686 176.117 -0.025 0.000 1.111 33 I CA 1.862 63.147 61.300 -0.026 0.000 1.382 33 I CB -0.283 37.692 38.000 -0.041 0.000 1.060 33 I HN 0.387 nan 8.210 nan 0.000 0.418 34 E N 0.914 121.097 120.200 -0.029 0.000 2.107 34 E HA -0.143 4.208 4.350 0.000 0.000 0.191 34 E C 2.138 178.727 176.600 -0.019 0.000 0.982 34 E CA 1.589 57.975 56.400 -0.025 0.000 0.809 34 E CB -0.075 29.608 29.700 -0.027 0.000 0.756 34 E HN 0.263 nan 8.360 nan 0.000 0.459 35 S N 0.235 115.924 115.700 -0.018 0.000 2.382 35 S HA -0.095 4.375 4.470 0.000 0.000 0.228 35 S C 1.879 176.474 174.600 -0.009 0.000 1.027 35 S CA 1.187 59.379 58.200 -0.013 0.000 0.991 35 S CB -0.317 62.874 63.200 -0.014 0.000 0.823 35 S HN 0.267 nan 8.310 nan 0.000 0.469 36 L N 1.341 122.560 121.223 -0.007 0.000 2.046 36 L HA -0.112 4.228 4.340 0.000 0.000 0.208 36 L C 2.540 179.407 176.870 -0.004 0.000 1.077 36 L CA 1.284 56.124 54.840 -0.001 0.000 0.747 36 L CB -0.468 41.595 42.059 0.007 0.000 0.896 36 L HN 0.260 nan 8.230 nan 0.000 0.432 37 K N 0.811 121.206 120.400 -0.010 0.000 2.032 37 K HA -0.229 4.091 4.320 0.000 0.000 0.209 37 K C 2.109 178.704 176.600 -0.010 0.000 1.048 37 K CA 1.569 57.849 56.287 -0.012 0.000 0.927 37 K CB -0.001 32.488 32.500 -0.017 0.000 0.712 37 K HN 0.166 nan 8.250 nan 0.000 0.441 38 K N 0.185 120.579 120.400 -0.010 0.000 2.281 38 K HA -0.168 4.152 4.320 0.000 0.000 0.203 38 K C 1.508 178.105 176.600 -0.006 0.000 1.046 38 K CA 1.382 57.664 56.287 -0.008 0.000 0.938 38 K CB 0.044 32.539 32.500 -0.009 0.000 0.737 38 K HN 0.375 nan 8.250 nan 0.000 0.458 39 Q N -0.777 119.021 119.800 -0.004 0.000 2.204 39 Q HA 0.112 4.452 4.340 0.000 0.000 0.209 39 Q C 0.429 176.428 176.000 -0.001 0.000 0.861 39 Q CA 0.193 55.995 55.803 -0.002 0.000 0.971 39 Q CB 1.197 29.935 28.738 0.000 0.000 1.095 39 Q HN 0.456 nan 8.270 nan 0.000 0.486 40 G N 1.436 110.234 108.800 -0.003 0.000 2.148 40 G HA2 -0.272 3.688 3.960 0.000 0.000 0.254 40 G HA3 -0.272 3.688 3.960 0.000 0.000 0.254 40 G C 0.053 174.952 174.900 -0.002 0.000 0.981 40 G CA -0.094 45.004 45.100 -0.003 0.000 0.670 40 G HN 0.357 nan 8.290 nan 0.000 0.528 41 I N 1.907 122.477 120.570 -0.000 0.000 2.339 41 I HA 0.382 4.552 4.170 0.000 0.000 0.290 41 I C 0.129 176.244 176.117 -0.003 0.000 0.994 41 I CA -1.080 60.222 61.300 0.003 0.000 1.191 41 I CB 1.202 39.209 38.000 0.012 0.000 1.343 41 I HN -0.106 nan 8.210 nan 0.000 0.458 42 I N 7.637 128.201 120.570 -0.009 0.000 2.312 42 I HA 0.243 4.413 4.170 0.000 0.000 0.290 42 I C 0.007 176.107 176.117 -0.028 0.000 1.008 42 I CA -0.652 60.635 61.300 -0.021 0.000 1.226 42 I CB 1.182 39.166 38.000 -0.026 0.000 1.371 42 I HN 0.138 nan 8.210 nan 0.000 0.468 43 V N 6.236 126.130 119.914 -0.033 0.000 2.334 43 V HA 0.191 4.311 4.120 0.000 0.000 0.267 43 V C 0.720 176.754 176.094 -0.100 0.000 1.040 43 V CA -0.372 61.901 62.300 -0.044 0.000 0.866 43 V CB 0.962 32.776 31.823 -0.014 0.000 1.019 43 V HN 0.750 nan 8.190 nan 0.000 0.468 44 T N 6.749 121.214 114.554 -0.147 0.000 2.870 44 T HA 0.357 4.707 4.350 0.000 0.000 0.300 44 T C 0.230 174.673 174.700 -0.429 0.000 0.989 44 T CA -0.014 61.927 62.100 -0.265 0.000 1.139 44 T CB 0.326 69.039 68.868 -0.258 0.000 0.920 44 T HN 0.545 nan 8.240 nan 0.000 0.537 45 R N 1.826 122.043 120.500 -0.472 0.000 2.711 45 R HA 0.466 4.806 4.340 0.000 0.000 0.284 45 R C -0.603 175.273 176.300 -0.707 0.000 0.968 45 R CA -0.905 54.906 56.100 -0.481 0.000 0.924 45 R CB 1.255 31.433 30.300 -0.204 0.000 1.162 45 R HN 0.666 nan 8.270 nan 0.000 0.465 46 H N 0.901 119.811 119.070 -0.266 0.000 2.690 46 H HA 0.247 4.803 4.556 0.000 0.000 0.368 46 H C -0.848 174.543 175.328 0.104 0.000 1.150 46 H CA -0.947 55.015 56.048 -0.142 0.000 1.174 46 H CB 2.097 31.646 29.762 -0.354 0.000 1.684 46 H HN 0.391 nan 8.280 nan 0.000 0.538 47 N N 2.321 121.196 118.700 0.292 0.000 2.417 47 N HA 0.022 4.762 4.740 0.000 0.000 0.274 47 N C 0.768 176.398 175.510 0.199 0.000 0.987 47 N CA -0.572 52.620 53.050 0.236 0.000 0.912 47 N CB 1.171 39.732 38.487 0.123 0.000 1.177 47 N HN 0.431 nan 8.380 nan 0.000 0.490 48 L N 4.849 126.070 121.223 -0.003 0.000 2.043 48 L HA -0.068 4.272 4.340 0.000 0.000 0.212 48 L C 2.223 178.983 176.870 -0.183 0.000 1.075 48 L CA 1.901 56.453 54.840 -0.480 0.000 0.752 48 L CB -0.610 41.057 42.059 -0.653 0.000 0.891 48 L HN 0.782 nan 8.230 nan 0.000 0.432 49 R N -1.034 119.422 120.500 -0.074 0.000 2.127 49 R HA -0.165 4.175 4.340 0.000 0.000 0.238 49 R C 1.518 177.817 176.300 -0.001 0.000 1.134 49 R CA 1.945 58.025 56.100 -0.033 0.000 0.975 49 R CB -0.200 30.095 30.300 -0.008 0.000 0.865 49 R HN 0.443 nan 8.270 nan 0.000 0.447 50 D N -0.184 120.235 120.400 0.031 0.000 2.323 50 D HA -0.004 4.636 4.640 0.000 0.000 0.218 50 D C -0.031 176.309 176.300 0.066 0.000 0.973 50 D CA 0.878 54.907 54.000 0.048 0.000 0.890 50 D CB 0.379 41.215 40.800 0.060 0.000 1.011 50 D HN 0.332 nan 8.370 nan 0.000 0.499 51 E N 0.520 120.787 120.200 0.111 0.000 3.303 51 E HA 0.182 4.532 4.350 0.000 0.000 0.215 51 E C -2.014 174.697 176.600 0.185 0.000 1.181 51 E CA -1.294 55.184 56.400 0.129 0.000 0.998 51 E CB 1.872 31.654 29.700 0.136 0.000 1.312 51 E HN -0.004 nan 8.360 nan 0.000 0.412 52 P HA -0.201 nan 4.420 nan 0.000 0.219 52 P C 1.404 178.802 177.300 0.164 0.000 1.150 52 P CA 0.925 64.068 63.100 0.071 0.000 0.814 52 P CB 0.359 32.064 31.700 0.007 0.000 0.787 53 Q N -0.403 119.466 119.800 0.115 0.000 2.291 53 Q HA -0.086 4.254 4.340 0.000 0.000 0.205 53 Q C 1.925 177.983 176.000 0.097 0.000 0.970 53 Q CA 0.782 56.637 55.803 0.088 0.000 0.876 53 Q CB -0.712 28.054 28.738 0.047 0.000 0.935 53 Q HN 0.001 nan 8.270 nan 0.000 0.455 54 V N -0.290 119.691 119.914 0.111 0.000 2.667 54 V HA -0.186 3.934 4.120 0.000 0.000 0.252 54 V C 0.987 177.128 176.094 0.077 0.000 1.065 54 V CA 1.415 63.725 62.300 0.016 0.000 1.083 54 V CB -0.302 31.374 31.823 -0.245 0.000 0.692 54 V HN 0.525 nan 8.190 nan 0.000 0.468 55 Y N -1.202 119.146 120.300 0.080 0.000 2.571 55 Y HA -0.031 4.519 4.550 0.000 0.000 0.294 55 Y C 2.124 178.031 175.900 0.012 0.000 1.141 55 Y CA 1.129 59.272 58.100 0.071 0.000 1.308 55 Y CB 0.120 38.636 38.460 0.093 0.000 1.002 55 Y HN 0.170 nan 8.280 nan 0.000 0.551 56 V N -1.180 118.822 119.914 0.147 0.000 2.490 56 V HA -0.176 3.944 4.120 0.000 0.000 0.238 56 V C 2.261 178.374 176.094 0.032 0.000 1.056 56 V CA 1.462 63.807 62.300 0.074 0.000 1.075 56 V CB -0.754 31.107 31.823 0.064 0.000 0.746 56 V HN 0.424 nan 8.190 nan 0.000 0.479 57 S N 0.582 116.298 115.700 0.028 0.000 2.402 57 S HA -0.201 4.269 4.470 0.000 0.000 0.233 57 S C 1.192 175.788 174.600 -0.006 0.000 1.030 57 S CA 1.373 59.579 58.200 0.009 0.000 1.003 57 S CB -0.762 62.443 63.200 0.008 0.000 0.813 57 S HN 0.581 nan 8.310 nan 0.000 0.477 58 N N 2.067 120.753 118.700 -0.022 0.000 2.415 58 N HA 0.101 4.841 4.740 0.000 0.000 0.250 58 N C 0.712 176.175 175.510 -0.078 0.000 1.127 58 N CA -0.091 52.924 53.050 -0.058 0.000 0.945 58 N CB 0.650 39.076 38.487 -0.103 0.000 1.196 58 N HN 0.402 nan 8.380 nan 0.000 0.499 59 K N 1.878 122.249 120.400 -0.049 0.000 2.097 59 K HA -0.085 4.235 4.320 0.000 0.000 0.206 59 K C 1.428 178.002 176.600 -0.043 0.000 1.049 59 K CA 1.360 57.627 56.287 -0.034 0.000 0.933 59 K CB -0.219 32.269 32.500 -0.019 0.000 0.717 59 K HN 0.485 nan 8.250 nan 0.000 0.442 60 T N 1.663 116.173 114.554 -0.073 0.000 2.737 60 T HA -0.086 4.264 4.350 0.000 0.000 0.265 60 T C 2.271 176.914 174.700 -0.095 0.000 1.038 60 T CA 1.150 63.205 62.100 -0.074 0.000 1.144 60 T CB -0.374 68.427 68.868 -0.111 0.000 0.866 60 T HN -0.071 nan 8.240 nan 0.000 0.434 61 V N 2.512 122.289 119.914 -0.229 0.000 2.295 61 V HA -0.184 3.936 4.120 0.000 0.000 0.246 61 V C 2.699 178.749 176.094 -0.074 0.000 1.049 61 V CA 1.543 63.659 62.300 -0.306 0.000 1.024 61 V CB -0.678 30.710 31.823 -0.724 0.000 0.648 61 V HN 0.468 nan 8.190 nan 0.000 0.447 62 N N 0.523 119.193 118.700 -0.050 0.000 2.043 62 N HA -0.202 4.538 4.740 0.000 0.000 0.193 62 N C 1.587 177.129 175.510 0.053 0.000 1.037 62 N CA 2.065 55.129 53.050 0.023 0.000 0.851 62 N CB -0.366 38.130 38.487 0.015 0.000 1.027 62 N HN 0.459 nan 8.380 nan 0.000 0.422 63 D N -0.282 120.148 120.400 0.050 0.000 2.123 63 D HA -0.155 4.485 4.640 0.000 0.000 0.196 63 D C 1.747 178.107 176.300 0.100 0.000 0.992 63 D CA 0.586 54.621 54.000 0.057 0.000 0.833 63 D CB -0.575 40.256 40.800 0.051 0.000 0.954 63 D HN 0.295 nan 8.370 nan 0.000 0.455 64 F N 1.156 121.114 119.950 0.014 0.000 2.171 64 F HA -0.091 4.436 4.527 0.000 0.000 0.300 64 F C 2.204 178.084 175.800 0.134 0.000 1.090 64 F CA 0.919 58.967 58.000 0.080 0.000 1.293 64 F CB -0.105 38.879 39.000 -0.027 0.000 1.013 64 F HN -0.116 nan 8.300 nan 0.000 0.486 65 L N -0.337 121.016 121.223 0.216 0.000 2.093 65 L HA -0.214 4.126 4.340 0.000 0.000 0.208 65 L C 2.565 179.465 176.870 0.050 0.000 1.085 65 L CA 0.819 55.747 54.840 0.146 0.000 0.755 65 L CB -0.733 41.413 42.059 0.146 0.000 0.904 65 L HN 0.168 nan 8.230 nan 0.000 0.435 66 Q N 0.728 120.541 119.800 0.022 0.000 2.061 66 Q HA -0.221 4.119 4.340 0.000 0.000 0.204 66 Q C 1.716 177.664 176.000 -0.086 0.000 0.984 66 Q CA 1.592 57.382 55.803 -0.023 0.000 0.846 66 Q CB -0.226 28.499 28.738 -0.022 0.000 0.902 66 Q HN 0.509 nan 8.270 nan 0.000 0.421 67 K N -0.616 119.694 120.400 -0.150 0.000 2.437 67 K HA 0.077 4.397 4.320 0.000 0.000 0.198 67 K C 0.835 177.021 176.600 -0.690 0.000 1.024 67 K CA 0.165 56.245 56.287 -0.345 0.000 1.148 67 K CB 0.459 32.751 32.500 -0.347 0.000 0.860 67 K HN 0.279 nan 8.250 nan 0.000 0.515 68 H N -1.519 117.393 119.070 -0.264 0.000 3.840 68 H HA 0.122 4.678 4.556 0.000 0.000 0.253 68 H C 0.757 176.029 175.328 -0.093 0.000 1.059 68 H CA 0.474 56.385 56.048 -0.229 0.000 1.141 68 H CB 1.449 30.971 29.762 -0.401 0.000 1.385 68 H HN 0.283 nan 8.280 nan 0.000 0.744 69 G N 0.749 109.575 108.800 0.045 0.000 2.685 69 G HA2 -0.101 3.859 3.960 0.000 0.000 0.387 69 G HA3 -0.101 3.859 3.960 0.000 0.000 0.387 69 G C 0.555 175.509 174.900 0.090 0.000 1.324 69 G CA 0.012 45.142 45.100 0.050 0.000 0.878 69 G HN 0.413 nan 8.290 nan 0.000 0.527 70 A N -1.198 121.663 122.820 0.069 0.000 2.218 70 A HA 0.344 4.664 4.320 0.000 0.000 0.209 70 A C 1.651 179.280 177.584 0.075 0.000 1.168 70 A CA 1.658 53.742 52.037 0.078 0.000 0.804 70 A CB -0.043 18.983 19.000 0.044 0.000 0.834 70 A HN 0.598 nan 8.150 nan 0.000 0.482 71 D N 0.156 120.596 120.400 0.067 0.000 2.378 71 D HA 0.097 4.737 4.640 0.000 0.000 0.227 71 D C 1.700 178.044 176.300 0.073 0.000 1.012 71 D CA 0.916 54.951 54.000 0.059 0.000 0.905 71 D CB 0.176 41.004 40.800 0.047 0.000 0.895 71 D HN 0.449 nan 8.370 nan 0.000 0.532 72 A N -0.192 122.694 122.820 0.111 0.000 2.178 72 A HA 0.101 4.421 4.320 0.000 0.000 0.211 72 A C 1.138 178.780 177.584 0.096 0.000 1.157 72 A CA -0.075 52.049 52.037 0.145 0.000 0.780 72 A CB -0.014 19.156 19.000 0.283 0.000 0.828 72 A HN 0.148 nan 8.150 nan 0.000 0.476 73 L N 1.845 123.122 121.223 0.091 0.000 2.426 73 L HA 0.237 4.577 4.340 0.000 0.000 0.271 73 L C -2.091 174.762 176.870 -0.028 0.000 1.169 73 L CA -1.745 53.138 54.840 0.072 0.000 0.836 73 L CB 0.713 42.856 42.059 0.140 0.000 1.112 73 L HN 0.139 nan 8.230 nan 0.000 0.465 74 P HA 0.299 nan 4.420 nan 0.000 0.284 74 P C -0.853 176.395 177.300 -0.088 0.000 1.253 74 P CA -0.271 62.755 63.100 -0.124 0.000 0.800 74 P CB 1.381 32.785 31.700 -0.492 0.000 0.961 75 I N 1.850 122.432 120.570 0.021 0.000 2.377 75 I HA 0.274 4.445 4.170 0.000 0.000 0.293 75 I C 0.332 176.474 176.117 0.043 0.000 0.987 75 I CA -0.294 60.964 61.300 -0.070 0.000 1.185 75 I CB 1.669 39.560 38.000 -0.181 0.000 1.341 75 I HN 0.174 nan 8.210 nan 0.000 0.455 76 T N 7.152 121.694 114.554 -0.019 0.000 2.770 76 T HA 0.537 4.887 4.350 0.000 0.000 0.283 76 T C -0.184 174.472 174.700 -0.073 0.000 0.988 76 T CA -0.495 61.627 62.100 0.038 0.000 0.957 76 T CB 0.848 69.772 68.868 0.093 0.000 0.930 76 T HN 0.261 nan 8.240 nan 0.000 0.443 77 L N 3.211 124.412 121.223 -0.037 0.000 2.307 77 L HA 0.679 5.019 4.340 0.000 0.000 0.282 77 L C -0.450 176.278 176.870 -0.236 0.000 1.051 77 L CA -1.071 53.690 54.840 -0.131 0.000 0.804 77 L CB 1.391 43.425 42.059 -0.041 0.000 1.197 77 L HN 0.303 nan 8.230 nan 0.000 0.431 78 V N 2.014 121.708 119.914 -0.366 0.000 2.407 78 V HA 0.207 4.327 4.120 0.000 0.000 0.291 78 V C -0.282 175.618 176.094 -0.324 0.000 1.018 78 V CA -0.537 61.451 62.300 -0.520 0.000 0.842 78 V CB 1.367 32.568 31.823 -1.036 0.000 0.996 78 V HN 0.816 nan 8.190 nan 0.000 0.426 79 D N 4.527 124.788 120.400 -0.231 0.000 2.737 79 D HA -0.218 4.422 4.640 0.000 0.000 0.233 79 D C 1.338 177.573 176.300 -0.110 0.000 1.155 79 D CA 1.825 55.741 54.000 -0.140 0.000 0.667 79 D CB -0.921 39.803 40.800 -0.126 0.000 1.060 79 D HN 1.383 nan 8.370 nan 0.000 0.427 80 G N -0.631 108.106 108.800 -0.105 0.000 2.213 80 G HA2 -0.312 3.648 3.960 0.000 0.000 0.236 80 G HA3 -0.312 3.648 3.960 0.000 0.000 0.236 80 G C 0.117 174.955 174.900 -0.103 0.000 0.991 80 G CA 0.407 45.461 45.100 -0.078 0.000 0.629 80 G HN 0.475 nan 8.290 nan 0.000 0.517 81 E N 0.494 120.614 120.200 -0.133 0.000 2.207 81 E HA 0.596 4.946 4.350 0.000 0.000 0.270 81 E C 0.608 177.098 176.600 -0.184 0.000 0.927 81 E CA -1.137 55.181 56.400 -0.137 0.000 0.799 81 E CB 1.451 31.086 29.700 -0.109 0.000 1.172 81 E HN 0.142 nan 8.360 nan 0.000 0.404 82 I N 2.346 122.794 120.570 -0.203 0.000 2.821 82 I HA -0.130 4.041 4.170 0.000 0.000 0.294 82 I C 0.808 176.798 176.117 -0.212 0.000 1.210 82 I CA 0.955 62.084 61.300 -0.285 0.000 1.430 82 I CB 0.003 37.757 38.000 -0.410 0.000 1.356 82 I HN 0.753 nan 8.210 nan 0.000 0.563 83 A N 6.736 129.439 122.820 -0.196 0.000 2.066 83 A HA 0.438 4.758 4.320 0.000 0.000 0.198 83 A C 0.426 178.018 177.584 0.013 0.000 1.405 83 A CA 0.234 52.219 52.037 -0.088 0.000 0.973 83 A CB 0.650 19.530 19.000 -0.200 0.000 1.026 83 A HN 0.454 nan 8.150 nan 0.000 0.474 84 V N 0.480 120.373 119.914 -0.035 0.000 3.012 84 V HA 0.653 4.773 4.120 0.000 0.000 0.307 84 V C -0.559 175.462 176.094 -0.121 0.000 1.166 84 V CA -0.140 62.153 62.300 -0.013 0.000 0.974 84 V CB 1.855 33.737 31.823 0.100 0.000 1.040 84 V HN 0.623 nan 8.190 nan 0.000 0.428 85 S N 1.367 117.002 115.700 -0.109 0.000 2.651 85 S HA 0.655 5.125 4.470 0.000 0.000 0.279 85 S C 0.168 174.732 174.600 -0.060 0.000 1.148 85 S CA 0.180 58.308 58.200 -0.120 0.000 0.837 85 S CB 2.061 65.169 63.200 -0.153 0.000 1.138 85 S HN 1.604 nan 8.310 nan 0.000 0.478 86 Q N -1.138 118.632 119.800 -0.051 0.000 2.374 86 Q HA -0.291 4.049 4.340 0.000 0.000 0.154 86 Q C 0.023 175.962 176.000 -0.102 0.000 1.717 86 Q CA 2.209 57.986 55.803 -0.042 0.000 1.142 86 Q CB -3.006 25.735 28.738 0.003 0.000 1.099 86 Q HN 1.488 nan 8.270 nan 0.000 0.912 87 T N -2.552 111.929 114.554 -0.122 0.000 2.906 87 T HA 0.705 5.055 4.350 0.000 0.000 0.295 87 T C -0.635 173.955 174.700 -0.184 0.000 1.075 87 T CA -0.684 61.341 62.100 -0.125 0.000 1.005 87 T CB 1.266 70.127 68.868 -0.012 0.000 1.136 87 T HN 0.247 nan 8.240 nan 0.000 0.498 88 Y N 1.430 121.757 120.300 0.044 0.000 2.346 88 Y HA 0.410 4.960 4.550 0.000 0.000 0.330 88 Y C -1.971 173.956 175.900 0.045 0.000 1.178 88 Y CA -1.829 56.302 58.100 0.050 0.000 1.331 88 Y CB 0.054 38.537 38.460 0.039 0.000 1.253 88 Y HN 0.482 nan 8.280 nan 0.000 0.529 89 P HA -0.047 nan 4.420 nan 0.000 0.263 89 P C -0.186 177.139 177.300 0.041 0.000 1.175 89 P CA 0.002 63.179 63.100 0.128 0.000 0.761 89 P CB 0.252 32.084 31.700 0.219 0.000 0.794 90 T N -0.462 114.065 114.554 -0.045 0.000 2.855 90 T HA 0.027 4.377 4.350 0.000 0.000 0.314 90 T C 1.258 175.888 174.700 -0.117 0.000 1.077 90 T CA -0.031 62.028 62.100 -0.068 0.000 1.095 90 T CB -0.116 68.698 68.868 -0.090 0.000 0.987 90 T HN 0.310 nan 8.240 nan 0.000 0.546 91 T N 0.619 115.122 114.554 -0.085 0.000 2.833 91 T HA -0.096 4.254 4.350 0.000 0.000 0.269 91 T C 1.855 176.471 174.700 -0.139 0.000 1.054 91 T CA 1.478 63.523 62.100 -0.092 0.000 1.135 91 T CB -0.305 68.527 68.868 -0.059 0.000 0.869 91 T HN 0.770 nan 8.240 nan 0.000 0.466 92 K N 1.018 121.329 120.400 -0.148 0.000 2.009 92 K HA -0.117 4.203 4.320 0.000 0.000 0.210 92 K C 1.223 177.644 176.600 -0.298 0.000 1.049 92 K CA 1.081 57.263 56.287 -0.174 0.000 0.929 92 K CB -0.092 32.323 32.500 -0.141 0.000 0.714 92 K HN 0.449 nan 8.250 nan 0.000 0.440 96 E N 0.434 120.526 120.200 -0.179 0.000 2.072 96 E HA -0.017 4.333 4.350 0.000 0.000 0.190 96 E C 0.986 177.608 176.600 0.036 0.000 0.982 96 E CA 1.262 57.589 56.400 -0.121 0.000 0.803 96 E CB -0.029 29.545 29.700 -0.211 0.000 0.755 96 E HN 0.576 nan 8.360 nan 0.000 0.453 97 W N 0.195 121.494 121.300 -0.002 0.000 2.595 97 W HA 0.013 4.673 4.660 0.000 0.000 0.257 97 W C 1.768 178.285 176.519 -0.004 0.000 1.267 97 W CA 0.661 58.004 57.345 -0.003 0.000 1.300 97 W CB -0.445 29.014 29.460 -0.002 0.000 1.120 97 W HN 0.045 nan 8.180 nan 0.000 0.618 98 T N -1.887 112.787 114.554 0.199 0.000 2.955 98 T HA 0.263 4.614 4.350 0.000 0.000 0.251 98 T C 1.577 176.319 174.700 0.069 0.000 1.002 98 T CA 1.003 63.177 62.100 0.123 0.000 0.970 98 T CB 0.100 69.030 68.868 0.104 0.000 1.091 98 T HN 0.142 nan 8.240 nan 0.000 0.495 99 G N 1.276 110.108 108.800 0.053 0.000 2.184 99 G HA2 -0.241 3.719 3.960 0.000 0.000 0.264 99 G HA3 -0.241 3.719 3.960 0.000 0.000 0.264 99 G C 0.228 175.137 174.900 0.015 0.000 0.975 99 G CA 0.391 45.509 45.100 0.031 0.000 0.642 99 G HN 0.563 nan 8.290 nan 0.000 0.536 100 V N 1.150 121.072 119.914 0.014 0.000 2.465 100 V HA 0.439 4.559 4.120 0.000 0.000 0.279 100 V C 0.625 176.715 176.094 -0.008 0.000 1.045 100 V CA -0.490 61.812 62.300 0.004 0.000 0.938 100 V CB 1.633 33.461 31.823 0.007 0.000 0.986 100 V HN 0.384 nan 8.190 nan 0.000 0.467 101 N N 5.314 124.008 118.700 -0.010 0.000 2.508 101 N HA 0.219 4.959 4.740 0.000 0.000 0.253 101 N C -0.597 174.902 175.510 -0.018 0.000 1.145 101 N CA 0.050 53.090 53.050 -0.017 0.000 0.973 101 N CB -0.180 38.299 38.487 -0.014 0.000 1.305 101 N HN 0.594 nan 8.380 nan 0.000 0.506 102 L N 2.538 123.746 121.223 -0.025 0.000 2.418 102 L HA 0.324 4.664 4.340 0.000 0.000 0.265 102 L C 0.368 177.223 176.870 -0.025 0.000 1.143 102 L CA -0.352 54.473 54.840 -0.025 0.000 0.809 102 L CB 0.416 42.457 42.059 -0.030 0.000 1.124 102 L HN 0.566 nan 8.230 nan 0.000 0.456 103 D N 0.000 120.387 120.400 -0.022 0.000 6.856 103 D HA 0.000 4.640 4.640 0.000 0.000 0.175 103 D CA 0.000 53.988 54.000 -0.021 0.000 0.868 103 D CB 0.000 40.786 40.800 -0.023 0.000 0.688 103 D HN 0.000 nan 8.370 nan 0.000 0.683