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 3ofp_1_O DATA FIRST_RESID 1 DATA SEQUENCE SLSTEATAKI VSEFGRDAND TGSTEVQVAL LTAQINHLQG HFAEHKKDHH DATA SEQUENCE SRRGLLRMVS QRRKLLDYLK RKDVARYTQL IERLGLRR VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 S HA 0.000 nan 4.470 nan 0.000 0.327 1 S C 0.000 174.658 174.600 0.097 0.000 1.055 1 S CA 0.000 58.241 58.200 0.069 0.000 1.107 1 S CB 0.000 63.234 63.200 0.056 0.000 0.593 2 L N 2.689 123.953 121.223 0.069 0.000 2.341 2 L HA 0.722 5.062 4.340 0.000 0.000 0.267 2 L C 0.031 176.917 176.870 0.027 0.000 1.009 2 L CA -0.340 54.536 54.840 0.060 0.000 0.819 2 L CB 1.794 43.883 42.059 0.050 0.000 1.323 2 L HN 0.497 nan 8.230 nan 0.000 0.425 3 S N 0.576 116.279 115.700 0.004 0.000 2.572 3 S HA 0.091 4.561 4.470 0.000 0.000 0.279 3 S C 0.919 175.520 174.600 0.001 0.000 1.341 3 S CA 0.205 58.402 58.200 -0.004 0.000 1.043 3 S CB 0.651 63.836 63.200 -0.025 0.000 0.887 3 S HN 0.717 nan 8.310 nan 0.000 0.516 4 T N 2.352 116.908 114.554 0.003 0.000 2.746 4 T HA -0.093 4.257 4.350 0.000 0.000 0.267 4 T C 1.665 176.368 174.700 0.005 0.000 1.039 4 T CA 1.723 63.826 62.100 0.006 0.000 1.142 4 T CB -0.417 68.455 68.868 0.006 0.000 0.866 4 T HN 0.775 nan 8.240 nan 0.000 0.444 5 E N 0.995 121.196 120.200 0.001 0.000 2.058 5 E HA -0.128 4.222 4.350 0.000 0.000 0.194 5 E C 2.533 179.136 176.600 0.004 0.000 0.997 5 E CA 1.001 57.402 56.400 0.002 0.000 0.801 5 E CB -0.269 29.430 29.700 -0.002 0.000 0.746 5 E HN 0.471 nan 8.360 nan 0.000 0.450 6 A N 1.536 124.354 122.820 -0.003 0.000 1.862 6 A HA -0.311 4.009 4.320 0.000 0.000 0.214 6 A C 2.543 180.131 177.584 0.006 0.000 1.228 6 A CA 3.304 55.339 52.037 -0.004 0.000 0.665 6 A CB -1.752 17.238 19.000 -0.017 0.000 0.845 6 A HN 0.465 nan 8.150 nan 0.000 0.459 7 T N -1.470 113.087 114.554 0.006 0.000 2.680 7 T HA -0.229 4.121 4.350 0.000 0.000 0.268 7 T C 1.874 176.584 174.700 0.017 0.000 1.033 7 T CA 3.026 65.131 62.100 0.008 0.000 1.152 7 T CB -1.061 67.812 68.868 0.009 0.000 0.859 7 T HN 1.062 nan 8.240 nan 0.000 0.452 8 A N 2.242 125.072 122.820 0.017 0.000 1.908 8 A HA -0.103 4.217 4.320 0.000 0.000 0.218 8 A C 2.361 179.962 177.584 0.030 0.000 1.181 8 A CA 2.268 54.318 52.037 0.021 0.000 0.627 8 A CB -0.877 18.133 19.000 0.016 0.000 0.818 8 A HN 0.740 nan 8.150 nan 0.000 0.445 9 K N -0.138 120.280 120.400 0.030 0.000 1.969 9 K HA -0.159 4.161 4.320 0.000 0.000 0.216 9 K C 1.857 178.497 176.600 0.068 0.000 1.048 9 K CA 2.011 58.323 56.287 0.042 0.000 0.948 9 K CB -0.476 32.047 32.500 0.037 0.000 0.726 9 K HN 0.424 nan 8.250 nan 0.000 0.442 10 I N 1.463 122.078 120.570 0.074 0.000 2.300 10 I HA -0.326 3.844 4.170 0.000 0.000 0.252 10 I C 2.329 178.523 176.117 0.129 0.000 1.119 10 I CA 1.097 62.469 61.300 0.119 0.000 1.384 10 I CB -0.333 37.685 38.000 0.029 0.000 1.062 10 I HN 0.126 nan 8.210 nan 0.000 0.426 11 V N 1.105 121.064 119.914 0.075 0.000 2.277 11 V HA -0.380 3.740 4.120 0.000 0.000 0.253 11 V C 2.474 178.620 176.094 0.086 0.000 1.067 11 V CA 2.667 65.009 62.300 0.069 0.000 1.047 11 V CB -0.821 31.029 31.823 0.045 0.000 0.649 11 V HN 0.637 nan 8.190 nan 0.000 0.447 12 S N -1.651 114.097 115.700 0.079 0.000 2.441 12 S HA -0.042 4.428 4.470 0.000 0.000 0.224 12 S C 1.669 176.313 174.600 0.073 0.000 1.043 12 S CA 0.538 58.777 58.200 0.064 0.000 0.948 12 S CB -0.150 63.074 63.200 0.041 0.000 0.810 12 S HN 0.500 nan 8.310 nan 0.000 0.504 13 E N 1.905 122.171 120.200 0.110 0.000 2.012 13 E HA -0.060 4.290 4.350 0.000 0.000 0.211 13 E C 0.898 177.526 176.600 0.046 0.000 1.029 13 E CA 1.529 57.988 56.400 0.097 0.000 0.867 13 E CB -0.585 29.260 29.700 0.242 0.000 0.790 13 E HN 0.607 nan 8.360 nan 0.000 0.482 14 F N 0.420 120.375 119.950 0.009 0.000 2.695 14 F HA 0.254 4.781 4.527 0.000 0.000 0.301 14 F C 1.106 176.914 175.800 0.013 0.000 1.182 14 F CA 0.206 58.212 58.000 0.011 0.000 1.412 14 F CB -0.399 38.609 39.000 0.014 0.000 1.056 14 F HN -0.073 nan 8.300 nan 0.000 0.522 15 G N 1.167 110.056 108.800 0.148 0.000 2.428 15 G HA2 -0.054 3.906 3.960 0.000 0.000 0.290 15 G HA3 -0.054 3.906 3.960 0.000 0.000 0.290 15 G C 1.404 176.343 174.900 0.065 0.000 0.996 15 G CA -0.290 44.867 45.100 0.095 0.000 1.406 15 G HN 0.079 nan 8.290 nan 0.000 0.445 16 R N 1.493 122.038 120.500 0.074 0.000 2.159 16 R HA -0.144 4.196 4.340 0.000 0.000 0.249 16 R C 0.437 176.757 176.300 0.034 0.000 1.136 16 R CA 2.003 58.136 56.100 0.054 0.000 0.951 16 R CB -0.030 30.305 30.300 0.058 0.000 0.876 16 R HN 0.609 nan 8.270 nan 0.000 0.440 17 D N -2.344 118.076 120.400 0.033 0.000 2.636 17 D HA 0.308 4.948 4.640 0.000 0.000 0.236 17 D C -0.882 175.431 176.300 0.022 0.000 1.176 17 D CA -0.286 53.728 54.000 0.023 0.000 1.081 17 D CB -0.023 40.790 40.800 0.022 0.000 1.213 17 D HN 0.091 nan 8.370 nan 0.000 0.633 18 A N 0.794 123.625 122.820 0.018 0.000 2.807 18 A HA 0.407 4.727 4.320 0.000 0.000 0.307 18 A C 0.022 177.618 177.584 0.021 0.000 1.532 18 A CA 0.084 52.131 52.037 0.017 0.000 1.215 18 A CB -1.231 17.776 19.000 0.013 0.000 1.127 18 A HN 0.607 nan 8.150 nan 0.000 0.543 19 N N 1.435 120.151 118.700 0.026 0.000 2.411 19 N HA -0.156 4.584 4.740 0.000 0.000 0.286 19 N C -1.193 174.334 175.510 0.028 0.000 1.382 19 N CA 1.338 54.405 53.050 0.028 0.000 0.630 19 N CB -0.954 37.546 38.487 0.022 0.000 0.904 19 N HN 0.952 nan 8.380 nan 0.000 0.516 20 D N -0.163 120.258 120.400 0.034 0.000 2.763 20 D HA 0.352 4.992 4.640 0.000 0.000 0.235 20 D C 0.956 177.278 176.300 0.038 0.000 1.334 20 D CA -0.186 53.834 54.000 0.034 0.000 0.950 20 D CB 0.924 41.745 40.800 0.034 0.000 1.433 20 D HN 0.237 nan 8.370 nan 0.000 0.580 21 T N -0.373 114.200 114.554 0.032 0.000 3.067 21 T HA 0.127 4.477 4.350 0.000 0.000 0.261 21 T C 1.672 176.391 174.700 0.032 0.000 1.110 21 T CA 0.913 63.031 62.100 0.031 0.000 1.113 21 T CB -0.062 68.820 68.868 0.023 0.000 0.917 21 T HN 0.460 nan 8.240 nan 0.000 0.499 22 G N 1.208 110.028 108.800 0.034 0.000 2.411 22 G HA2 0.086 4.046 3.960 0.000 0.000 0.213 22 G HA3 0.086 4.046 3.960 0.000 0.000 0.213 22 G C 0.714 175.644 174.900 0.050 0.000 1.166 22 G CA 0.269 45.391 45.100 0.036 0.000 0.802 22 G HN 0.613 nan 8.290 nan 0.000 0.533 23 S N 0.474 116.208 115.700 0.057 0.000 2.711 23 S HA -0.018 4.452 4.470 0.000 0.000 0.320 23 S C 1.855 176.504 174.600 0.082 0.000 1.240 23 S CA 0.890 59.133 58.200 0.072 0.000 1.034 23 S CB 0.362 63.605 63.200 0.073 0.000 0.741 23 S HN 0.357 nan 8.310 nan 0.000 0.496 24 T N 5.154 119.769 114.554 0.103 0.000 2.595 24 T HA -0.143 4.207 4.350 0.000 0.000 0.264 24 T C 1.610 176.369 174.700 0.099 0.000 1.058 24 T CA 1.708 63.878 62.100 0.117 0.000 1.166 24 T CB -0.618 68.350 68.868 0.167 0.000 0.863 24 T HN 0.818 nan 8.240 nan 0.000 0.415 25 E N 0.301 120.569 120.200 0.113 0.000 2.208 25 E HA -0.179 4.171 4.350 0.000 0.000 0.202 25 E C 2.245 178.908 176.600 0.105 0.000 1.014 25 E CA 1.261 57.745 56.400 0.140 0.000 0.819 25 E CB -0.352 29.460 29.700 0.187 0.000 0.735 25 E HN 0.298 nan 8.360 nan 0.000 0.469 26 V N 0.825 120.795 119.914 0.094 0.000 2.307 26 V HA -0.287 3.833 4.120 0.000 0.000 0.245 26 V C 2.294 178.370 176.094 -0.030 0.000 1.045 26 V CA 1.840 64.167 62.300 0.045 0.000 1.024 26 V CB -0.602 31.262 31.823 0.067 0.000 0.651 26 V HN 0.271 nan 8.190 nan 0.000 0.449 27 Q N -0.202 119.601 119.800 0.004 0.000 2.061 27 Q HA -0.194 4.146 4.340 0.000 0.000 0.204 27 Q C 2.379 178.359 176.000 -0.034 0.000 0.984 27 Q CA 2.205 58.005 55.803 -0.005 0.000 0.846 27 Q CB -0.437 28.315 28.738 0.022 0.000 0.902 27 Q HN 0.594 nan 8.270 nan 0.000 0.421 28 V N 1.136 121.031 119.914 -0.031 0.000 2.220 28 V HA -0.321 3.799 4.120 0.000 0.000 0.246 28 V C 2.391 178.405 176.094 -0.134 0.000 1.049 28 V CA 1.892 64.164 62.300 -0.047 0.000 1.003 28 V CB -1.400 30.419 31.823 -0.007 0.000 0.634 28 V HN 0.444 nan 8.190 nan 0.000 0.444 29 A N -0.058 122.592 122.820 -0.284 0.000 1.909 29 A HA -0.311 4.009 4.320 0.000 0.000 0.221 29 A C 2.266 179.676 177.584 -0.290 0.000 1.223 29 A CA 2.708 54.434 52.037 -0.519 0.000 0.658 29 A CB -0.915 17.358 19.000 -1.211 0.000 0.831 29 A HN 0.507 nan 8.150 nan 0.000 0.462 30 L N -1.063 120.039 121.223 -0.203 0.000 1.990 30 L HA -0.251 4.089 4.340 0.000 0.000 0.213 30 L C 2.740 179.576 176.870 -0.058 0.000 1.072 30 L CA 1.778 56.557 54.840 -0.101 0.000 0.755 30 L CB -0.648 41.376 42.059 -0.058 0.000 0.889 30 L HN 0.464 nan 8.230 nan 0.000 0.432 31 L N -0.994 120.201 121.223 -0.047 0.000 1.970 31 L HA -0.253 4.087 4.340 0.000 0.000 0.212 31 L C 2.627 179.487 176.870 -0.017 0.000 1.071 31 L CA 1.987 56.816 54.840 -0.019 0.000 0.751 31 L CB -1.255 40.797 42.059 -0.012 0.000 0.889 31 L HN 0.297 nan 8.230 nan 0.000 0.432 32 T N 0.206 114.737 114.554 -0.039 0.000 2.597 32 T HA -0.330 4.020 4.350 0.000 0.000 0.267 32 T C 2.018 176.710 174.700 -0.012 0.000 1.053 32 T CA 1.685 63.768 62.100 -0.029 0.000 1.165 32 T CB -0.614 68.219 68.868 -0.058 0.000 0.863 32 T HN 0.484 nan 8.240 nan 0.000 0.427 33 A N 1.286 124.083 122.820 -0.038 0.000 1.915 33 A HA -0.282 4.038 4.320 0.000 0.000 0.220 33 A C 2.370 179.986 177.584 0.054 0.000 1.198 33 A CA 2.014 54.048 52.037 -0.005 0.000 0.647 33 A CB -0.732 18.250 19.000 -0.030 0.000 0.825 33 A HN 0.374 nan 8.150 nan 0.000 0.456 34 Q N -0.436 119.396 119.800 0.054 0.000 2.062 34 Q HA -0.015 4.325 4.340 0.000 0.000 0.196 34 Q C 2.102 178.156 176.000 0.091 0.000 0.967 34 Q CA 1.418 57.279 55.803 0.097 0.000 0.832 34 Q CB -0.384 28.395 28.738 0.070 0.000 0.899 34 Q HN 0.792 nan 8.270 nan 0.000 0.442 35 I N 1.264 121.869 120.570 0.058 0.000 2.399 35 I HA -0.307 3.863 4.170 0.000 0.000 0.254 35 I C 1.471 177.630 176.117 0.070 0.000 1.146 35 I CA 0.763 62.095 61.300 0.055 0.000 1.412 35 I CB -0.427 37.591 38.000 0.030 0.000 1.076 35 I HN 0.138 nan 8.210 nan 0.000 0.432 36 N N 0.375 119.123 118.700 0.079 0.000 2.143 36 N HA -0.177 4.563 4.740 0.000 0.000 0.190 36 N C 1.797 177.387 175.510 0.133 0.000 1.058 36 N CA 1.368 54.473 53.050 0.092 0.000 0.860 36 N CB -0.944 37.592 38.487 0.081 0.000 1.044 36 N HN 0.300 nan 8.380 nan 0.000 0.445 37 H N 1.095 120.193 119.070 0.048 0.000 2.266 37 H HA -0.168 4.388 4.556 0.000 0.000 0.286 37 H C 1.775 177.151 175.328 0.081 0.000 1.102 37 H CA 1.760 57.839 56.048 0.053 0.000 1.182 37 H CB -0.839 28.949 29.762 0.042 0.000 1.345 37 H HN 0.132 nan 8.280 nan 0.000 0.485 38 L N 0.935 122.080 121.223 -0.131 0.000 2.450 38 L HA -0.136 4.204 4.340 0.000 0.000 0.225 38 L C 2.460 179.360 176.870 0.050 0.000 1.145 38 L CA 2.019 56.764 54.840 -0.159 0.000 0.801 38 L CB -1.208 40.848 42.059 -0.006 0.000 0.924 38 L HN 0.584 nan 8.230 nan 0.000 0.447 39 Q N -1.274 118.585 119.800 0.098 0.000 2.096 39 Q HA -0.050 4.290 4.340 0.000 0.000 0.197 39 Q C 2.149 178.218 176.000 0.114 0.000 0.964 39 Q CA 1.377 57.270 55.803 0.150 0.000 0.838 39 Q CB -0.372 28.429 28.738 0.106 0.000 0.906 39 Q HN 0.464 nan 8.270 nan 0.000 0.444 40 G N -0.318 108.527 108.800 0.075 0.000 2.503 40 G HA2 -0.383 3.577 3.960 0.000 0.000 0.221 40 G HA3 -0.383 3.577 3.960 0.000 0.000 0.221 40 G C 1.107 176.019 174.900 0.019 0.000 1.131 40 G CA 1.375 46.504 45.100 0.048 0.000 0.756 40 G HN 0.631 nan 8.290 nan 0.000 0.572 41 H N -0.513 118.474 119.070 -0.137 0.000 2.256 41 H HA -0.006 4.550 4.556 0.000 0.000 0.299 41 H C 1.872 177.058 175.328 -0.237 0.000 1.071 41 H CA 1.312 57.225 56.048 -0.225 0.000 1.280 41 H CB -0.203 29.307 29.762 -0.421 0.000 1.370 41 H HN 0.362 nan 8.280 nan 0.000 0.490 42 F N 0.326 120.396 119.950 0.200 0.000 2.805 42 F HA 0.069 4.596 4.527 0.000 0.000 0.301 42 F C 2.198 178.010 175.800 0.020 0.000 1.196 42 F CA 0.178 58.235 58.000 0.094 0.000 1.439 42 F CB 0.022 39.011 39.000 -0.018 0.000 1.117 42 F HN 0.321 nan 8.300 nan 0.000 0.581 43 A N -0.355 122.528 122.820 0.105 0.000 1.855 43 A HA -0.072 4.248 4.320 0.000 0.000 0.213 43 A C 1.239 178.782 177.584 -0.069 0.000 1.195 43 A CA 0.511 52.560 52.037 0.021 0.000 0.610 43 A CB -0.353 18.646 19.000 -0.001 0.000 0.837 43 A HN 0.344 nan 8.150 nan 0.000 0.444 44 E N -0.913 119.151 120.200 -0.227 0.000 2.351 44 E HA 0.320 4.670 4.350 0.000 0.000 0.255 44 E C -0.603 175.680 176.600 -0.529 0.000 1.188 44 E CA -0.337 55.792 56.400 -0.451 0.000 0.940 44 E CB 0.187 29.461 29.700 -0.710 0.000 1.094 44 E HN 0.625 nan 8.360 nan 0.000 0.474 45 H N 0.033 119.105 119.070 0.003 0.000 2.099 45 H HA -0.178 4.378 4.556 0.000 0.000 0.310 45 H C -0.197 175.182 175.328 0.085 0.000 0.858 45 H CA 0.993 57.056 56.048 0.024 0.000 1.024 45 H CB -1.311 28.451 29.762 0.001 0.000 1.578 45 H HN 0.448 nan 8.280 nan 0.000 0.302 46 K N 1.199 121.671 120.400 0.121 0.000 2.487 46 K HA -0.001 4.319 4.320 0.000 0.000 0.192 46 K C 0.830 177.420 176.600 -0.016 0.000 1.027 46 K CA 0.706 57.061 56.287 0.113 0.000 1.054 46 K CB 0.238 32.772 32.500 0.057 0.000 0.824 46 K HN 0.303 nan 8.250 nan 0.000 0.510 47 K N 0.937 121.318 120.400 -0.032 0.000 2.504 47 K HA -0.011 4.309 4.320 0.000 0.000 0.199 47 K C 0.231 176.671 176.600 -0.268 0.000 1.028 47 K CA 0.370 56.530 56.287 -0.211 0.000 1.164 47 K CB 0.099 32.591 32.500 -0.013 0.000 0.877 47 K HN -0.021 nan 8.250 nan 0.000 0.508 48 D N 0.399 120.759 120.400 -0.067 0.000 2.690 48 D HA -0.011 4.629 4.640 0.000 0.000 0.236 48 D C 0.700 177.112 176.300 0.186 0.000 1.218 48 D CA -0.017 54.060 54.000 0.128 0.000 0.829 48 D CB -0.138 40.821 40.800 0.264 0.000 1.009 48 D HN 0.235 nan 8.370 nan 0.000 0.482 49 H N -0.500 118.693 119.070 0.206 0.000 2.368 49 H HA -0.222 4.334 4.556 0.000 0.000 0.292 49 H C 1.295 176.684 175.328 0.102 0.000 1.117 49 H CA 1.613 57.724 56.048 0.106 0.000 1.231 49 H CB -0.349 29.457 29.762 0.072 0.000 1.359 49 H HN 0.483 nan 8.280 nan 0.000 0.490 50 H N 0.518 119.702 119.070 0.190 0.000 2.319 50 H HA -0.098 4.458 4.556 0.000 0.000 0.299 50 H C 2.542 177.933 175.328 0.106 0.000 1.092 50 H CA 2.035 58.155 56.048 0.120 0.000 1.302 50 H CB 0.060 29.879 29.762 0.095 0.000 1.373 50 H HN 0.224 nan 8.280 nan 0.000 0.497 51 S N -0.166 115.700 115.700 0.276 0.000 2.368 51 S HA -0.134 4.336 4.470 0.000 0.000 0.224 51 S C 2.049 176.795 174.600 0.244 0.000 1.029 51 S CA 0.970 59.315 58.200 0.242 0.000 0.988 51 S CB -0.132 63.185 63.200 0.194 0.000 0.838 51 S HN 0.346 nan 8.310 nan 0.000 0.462 52 R N 1.437 122.044 120.500 0.178 0.000 2.117 52 R HA -0.079 4.261 4.340 0.000 0.000 0.243 52 R C 2.473 178.672 176.300 -0.168 0.000 1.143 52 R CA 1.395 57.294 56.100 -0.335 0.000 0.968 52 R CB -0.177 29.802 30.300 -0.534 0.000 0.863 52 R HN 0.267 nan 8.270 nan 0.000 0.444 53 R N -0.721 119.737 120.500 -0.069 0.000 2.152 53 R HA -0.091 4.249 4.340 0.000 0.000 0.232 53 R C 1.941 178.214 176.300 -0.046 0.000 1.117 53 R CA 1.448 57.507 56.100 -0.068 0.000 0.981 53 R CB -0.281 29.974 30.300 -0.075 0.000 0.870 53 R HN 0.399 nan 8.270 nan 0.000 0.451 54 G N 0.249 109.041 108.800 -0.013 0.000 2.511 54 G HA2 -0.162 3.798 3.960 0.000 0.000 0.217 54 G HA3 -0.162 3.798 3.960 0.000 0.000 0.217 54 G C 1.140 176.038 174.900 -0.004 0.000 1.133 54 G CA 0.017 45.118 45.100 0.003 0.000 0.792 54 G HN 0.236 nan 8.290 nan 0.000 0.539 55 L N 0.669 121.874 121.223 -0.030 0.000 2.034 55 L HA 0.238 4.578 4.340 0.000 0.000 0.203 55 L C 2.570 179.401 176.870 -0.065 0.000 1.074 55 L CA 1.302 56.113 54.840 -0.048 0.000 0.748 55 L CB -0.665 41.306 42.059 -0.146 0.000 0.905 55 L HN 0.151 nan 8.230 nan 0.000 0.439 56 L N -0.329 120.836 121.223 -0.097 0.000 2.351 56 L HA -0.218 4.122 4.340 0.000 0.000 0.220 56 L C 2.646 179.489 176.870 -0.045 0.000 1.127 56 L CA 1.235 56.031 54.840 -0.075 0.000 0.786 56 L CB -0.669 41.341 42.059 -0.081 0.000 0.914 56 L HN 0.368 nan 8.230 nan 0.000 0.443 57 R N 0.033 120.511 120.500 -0.037 0.000 2.173 57 R HA 0.003 4.343 4.340 0.000 0.000 0.208 57 R C 2.359 178.651 176.300 -0.013 0.000 1.035 57 R CA 0.426 56.512 56.100 -0.023 0.000 1.004 57 R CB 0.091 30.379 30.300 -0.019 0.000 0.917 57 R HN 0.293 nan 8.270 nan 0.000 0.462 58 M N 0.178 119.772 119.600 -0.011 0.000 2.067 58 M HA -0.151 4.330 4.480 0.000 0.000 0.260 58 M C 2.200 178.498 176.300 -0.003 0.000 1.069 58 M CA 1.512 56.811 55.300 -0.002 0.000 1.117 58 M CB -0.458 32.145 32.600 0.006 0.000 1.334 58 M HN -0.018 nan 8.290 nan 0.000 0.407 59 V N 0.502 120.410 119.914 -0.010 0.000 2.220 59 V HA -0.295 3.825 4.120 0.000 0.000 0.250 59 V C 2.472 178.564 176.094 -0.003 0.000 1.056 59 V CA 2.411 64.707 62.300 -0.007 0.000 1.016 59 V CB -1.451 30.361 31.823 -0.018 0.000 0.639 59 V HN 0.432 nan 8.190 nan 0.000 0.446 60 S N -0.623 115.070 115.700 -0.010 0.000 2.380 60 S HA -0.343 4.127 4.470 0.000 0.000 0.229 60 S C 1.996 176.595 174.600 -0.002 0.000 1.050 60 S CA 1.985 60.180 58.200 -0.009 0.000 1.100 60 S CB -0.558 62.633 63.200 -0.015 0.000 0.984 60 S HN 0.618 nan 8.310 nan 0.000 0.434 61 Q N 0.762 120.560 119.800 -0.002 0.000 1.978 61 Q HA -0.247 4.093 4.340 0.000 0.000 0.211 61 Q C 2.358 178.366 176.000 0.014 0.000 1.013 61 Q CA 1.855 57.659 55.803 0.002 0.000 0.869 61 Q CB -0.666 28.073 28.738 0.002 0.000 0.953 61 Q HN 0.530 nan 8.270 nan 0.000 0.415 62 R N 0.373 120.882 120.500 0.015 0.000 2.168 62 R HA -0.244 4.096 4.340 0.000 0.000 0.242 62 R C 2.408 178.733 176.300 0.042 0.000 1.123 62 R CA 2.412 58.529 56.100 0.028 0.000 0.928 62 R CB -0.266 30.048 30.300 0.023 0.000 0.873 62 R HN 0.149 nan 8.270 nan 0.000 0.434 63 R N 0.245 120.765 120.500 0.033 0.000 2.081 63 R HA -0.097 4.243 4.340 0.000 0.000 0.235 63 R C 2.218 178.534 176.300 0.027 0.000 1.131 63 R CA 1.945 58.066 56.100 0.035 0.000 0.960 63 R CB -0.024 30.290 30.300 0.023 0.000 0.856 63 R HN 0.226 nan 8.270 nan 0.000 0.436 64 K N 0.079 120.491 120.400 0.020 0.000 2.211 64 K HA -0.165 4.155 4.320 0.000 0.000 0.204 64 K C 2.009 178.639 176.600 0.050 0.000 1.047 64 K CA 1.149 57.447 56.287 0.019 0.000 0.935 64 K CB -0.065 32.436 32.500 0.002 0.000 0.728 64 K HN 0.239 nan 8.250 nan 0.000 0.452 65 L N 0.627 121.888 121.223 0.063 0.000 2.068 65 L HA -0.139 4.201 4.340 0.000 0.000 0.204 65 L C 2.250 179.198 176.870 0.130 0.000 1.076 65 L CA 0.769 55.678 54.840 0.115 0.000 0.753 65 L CB -0.231 41.883 42.059 0.091 0.000 0.910 65 L HN 0.144 nan 8.230 nan 0.000 0.439 66 L N -0.367 120.911 121.223 0.091 0.000 1.956 66 L HA -0.293 4.047 4.340 0.000 0.000 0.216 66 L C 2.222 179.010 176.870 -0.136 0.000 1.073 66 L CA 1.530 56.410 54.840 0.066 0.000 0.762 66 L CB -0.921 41.234 42.059 0.159 0.000 0.889 66 L HN 0.316 nan 8.230 nan 0.000 0.433 67 D N -1.097 119.240 120.400 -0.105 0.000 2.239 67 D HA -0.254 4.386 4.640 0.000 0.000 0.202 67 D C 1.731 177.994 176.300 -0.062 0.000 0.993 67 D CA 1.357 55.276 54.000 -0.135 0.000 0.874 67 D CB -0.211 40.557 40.800 -0.052 0.000 0.922 67 D HN 0.406 nan 8.370 nan 0.000 0.464 68 Y N 1.029 121.266 120.300 -0.104 0.000 2.177 68 Y HA 0.003 4.553 4.550 0.000 0.000 0.291 68 Y C 1.976 177.836 175.900 -0.066 0.000 1.117 68 Y CA 0.617 58.676 58.100 -0.068 0.000 1.114 68 Y CB -0.626 37.813 38.460 -0.034 0.000 1.017 68 Y HN -0.113 nan 8.280 nan 0.000 0.505 69 L N 1.637 122.722 121.223 -0.230 0.000 2.351 69 L HA -0.235 4.105 4.340 0.000 0.000 0.220 69 L C 2.017 178.755 176.870 -0.220 0.000 1.127 69 L CA 2.067 56.750 54.840 -0.262 0.000 0.786 69 L CB -0.841 41.227 42.059 0.014 0.000 0.914 69 L HN 0.444 nan 8.230 nan 0.000 0.443 70 K N -0.274 119.926 120.400 -0.334 0.000 2.116 70 K HA -0.132 4.188 4.320 0.000 0.000 0.203 70 K C 2.100 178.570 176.600 -0.218 0.000 1.052 70 K CA 0.810 56.845 56.287 -0.419 0.000 0.952 70 K CB 0.161 32.228 32.500 -0.722 0.000 0.729 70 K HN 0.347 nan 8.250 nan 0.000 0.446 71 R N 0.123 120.493 120.500 -0.216 0.000 2.052 71 R HA 0.050 4.390 4.340 0.000 0.000 0.224 71 R C 2.161 178.367 176.300 -0.156 0.000 1.149 71 R CA 0.558 56.573 56.100 -0.143 0.000 0.962 71 R CB -0.173 30.075 30.300 -0.087 0.000 0.856 71 R HN -0.089 nan 8.270 nan 0.000 0.433 72 K N 0.737 120.967 120.400 -0.283 0.000 2.293 72 K HA -0.125 4.195 4.320 0.000 0.000 0.204 72 K C -0.222 176.293 176.600 -0.142 0.000 1.045 72 K CA 1.135 57.273 56.287 -0.249 0.000 0.933 72 K CB -0.293 31.926 32.500 -0.468 0.000 0.736 72 K HN 0.155 nan 8.250 nan 0.000 0.463 73 D N -1.653 118.674 120.400 -0.122 0.000 2.301 73 D HA 0.036 4.676 4.640 0.000 0.000 0.203 73 D C 0.649 176.946 176.300 -0.005 0.000 1.300 73 D CA -0.131 53.839 54.000 -0.050 0.000 0.899 73 D CB 0.728 41.504 40.800 -0.039 0.000 1.597 73 D HN -0.288 nan 8.370 nan 0.000 0.538 74 V N 2.887 122.808 119.914 0.011 0.000 2.307 74 V HA -0.142 3.978 4.120 0.000 0.000 0.245 74 V C 2.683 178.825 176.094 0.080 0.000 1.045 74 V CA 2.141 64.477 62.300 0.060 0.000 1.024 74 V CB -0.897 30.952 31.823 0.042 0.000 0.651 74 V HN 0.666 nan 8.190 nan 0.000 0.449 75 A N 0.120 122.963 122.820 0.039 0.000 1.917 75 A HA -0.300 4.020 4.320 0.000 0.000 0.219 75 A C 2.412 180.011 177.584 0.025 0.000 1.182 75 A CA 2.407 54.459 52.037 0.024 0.000 0.633 75 A CB -0.545 18.461 19.000 0.010 0.000 0.819 75 A HN 0.519 nan 8.150 nan 0.000 0.448 76 R N -2.709 117.814 120.500 0.037 0.000 2.093 76 R HA -0.035 4.306 4.340 0.000 0.000 0.224 76 R C 2.145 178.487 176.300 0.070 0.000 1.101 76 R CA 1.279 57.403 56.100 0.039 0.000 0.979 76 R CB -0.407 29.914 30.300 0.035 0.000 0.877 76 R HN 0.715 nan 8.270 nan 0.000 0.441 77 Y N 1.666 121.957 120.300 -0.014 0.000 2.089 77 Y HA -0.248 4.302 4.550 0.000 0.000 0.282 77 Y C 2.427 178.332 175.900 0.008 0.000 1.139 77 Y CA 2.087 60.185 58.100 -0.004 0.000 1.123 77 Y CB -0.799 37.649 38.460 -0.020 0.000 0.980 77 Y HN 0.093 nan 8.280 nan 0.000 0.493 78 T N -1.455 113.015 114.554 -0.139 0.000 2.869 78 T HA -0.254 4.096 4.350 0.000 0.000 0.270 78 T C 1.770 176.366 174.700 -0.174 0.000 1.082 78 T CA 1.702 63.676 62.100 -0.210 0.000 1.123 78 T CB -0.382 68.462 68.868 -0.041 0.000 0.856 78 T HN 0.525 nan 8.240 nan 0.000 0.499 79 Q N -0.182 119.553 119.800 -0.108 0.000 2.302 79 Q HA 0.205 4.545 4.340 0.000 0.000 0.202 79 Q C 2.094 178.055 176.000 -0.066 0.000 0.936 79 Q CA 0.230 55.990 55.803 -0.071 0.000 0.886 79 Q CB -0.035 28.681 28.738 -0.037 0.000 0.986 79 Q HN 0.589 nan 8.270 nan 0.000 0.487 80 L N 1.038 122.214 121.223 -0.078 0.000 1.993 80 L HA -0.132 4.208 4.340 0.000 0.000 0.206 80 L C 2.516 179.377 176.870 -0.016 0.000 1.074 80 L CA 1.264 56.110 54.840 0.010 0.000 0.746 80 L CB -0.461 41.626 42.059 0.047 0.000 0.896 80 L HN 0.285 nan 8.230 nan 0.000 0.435 81 I N -2.258 118.210 120.570 -0.169 0.000 2.423 81 I HA -0.299 3.871 4.170 0.000 0.000 0.254 81 I C 2.180 178.251 176.117 -0.076 0.000 1.151 81 I CA 1.773 62.993 61.300 -0.132 0.000 1.421 81 I CB -0.708 37.146 38.000 -0.244 0.000 1.079 81 I HN 0.454 nan 8.210 nan 0.000 0.431 82 E N 1.969 122.112 120.200 -0.095 0.000 2.209 82 E HA -0.251 4.099 4.350 0.000 0.000 0.196 82 E C 2.082 178.671 176.600 -0.018 0.000 0.993 82 E CA 0.914 57.280 56.400 -0.057 0.000 0.819 82 E CB -0.014 29.646 29.700 -0.066 0.000 0.745 82 E HN 0.581 nan 8.360 nan 0.000 0.477 83 R N -0.169 120.340 120.500 0.016 0.000 2.633 83 R HA 0.211 4.551 4.340 0.000 0.000 0.348 83 R C 0.570 176.963 176.300 0.155 0.000 1.100 83 R CA -0.033 56.102 56.100 0.057 0.000 1.068 83 R CB 0.327 30.627 30.300 0.000 0.000 1.351 83 R HN 0.220 nan 8.270 nan 0.000 0.575 84 L N -2.172 119.108 121.223 0.097 0.000 3.923 84 L HA 0.300 4.640 4.340 0.000 0.000 0.374 84 L C 0.764 177.659 176.870 0.040 0.000 1.137 84 L CA 0.298 55.190 54.840 0.087 0.000 1.351 84 L CB 1.275 43.380 42.059 0.077 0.000 1.720 84 L HN 0.335 nan 8.230 nan 0.000 0.634 85 G N 1.913 110.725 108.800 0.021 0.000 2.198 85 G HA2 -0.251 3.709 3.960 0.000 0.000 0.257 85 G HA3 -0.251 3.709 3.960 0.000 0.000 0.257 85 G C 0.106 175.010 174.900 0.006 0.000 1.042 85 G CA 0.413 45.518 45.100 0.009 0.000 0.791 85 G HN 0.195 nan 8.290 nan 0.000 0.502 86 L N -1.879 119.343 121.223 -0.001 0.000 2.488 86 L HA 0.813 5.153 4.340 0.000 0.000 0.249 86 L C 1.228 178.103 176.870 0.008 0.000 1.151 86 L CA -1.260 53.585 54.840 0.008 0.000 0.806 86 L CB 0.523 42.593 42.059 0.017 0.000 1.261 86 L HN 0.220 nan 8.230 nan 0.000 0.484 87 R N 0.992 121.511 120.500 0.032 0.000 1.761 87 R HA -0.102 4.238 4.340 0.000 0.000 0.392 87 R C -0.971 175.345 176.300 0.027 0.000 1.218 87 R CA 0.075 56.201 56.100 0.044 0.000 0.940 87 R CB -0.646 29.683 30.300 0.048 0.000 2.917 87 R HN 0.523 nan 8.270 nan 0.000 0.491 88 R N 0.000 120.516 120.500 0.027 0.000 2.786 88 R HA 0.000 4.340 4.340 0.000 0.000 0.208 88 R CA 0.000 56.111 56.100 0.019 0.000 0.921 88 R CB 0.000 30.310 30.300 0.017 0.000 0.687 88 R HN 0.000 nan 8.270 nan 0.000 0.535