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 1dbd_1_B DATA FIRST_RESID 1 DATA SEQUENCE RRTTNDGFHL LKAGGSCFAL ISGTANQVKC YRFRVKKNHR HRYENCTTTW DATA SEQUENCE FTVADNGAER QGQAQILITF GSPSQRQDFL KHVPLPPGMN ISGFTASLDF 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 R HA 0.000 nan 4.340 nan 0.000 0.208 1 R C 0.000 176.296 176.300 -0.006 0.000 0.893 1 R CA 0.000 56.097 56.100 -0.004 0.000 0.921 1 R CB 0.000 30.298 30.300 -0.003 0.000 0.687 2 R N 2.234 122.728 120.500 -0.010 0.000 2.150 2 R HA 0.058 4.418 4.340 0.033 0.000 0.197 2 R C 0.415 176.710 176.300 -0.008 0.000 1.084 2 R CA 1.918 58.011 56.100 -0.011 0.000 0.998 2 R CB -1.840 28.456 30.300 -0.008 0.000 0.737 2 R HN 0.546 nan 8.270 nan 0.000 0.503 3 T N 0.801 115.349 114.554 -0.010 0.000 3.151 3 T HA 0.267 4.637 4.350 0.033 0.000 0.332 3 T C -0.158 174.524 174.700 -0.029 0.000 1.245 3 T CA -0.614 61.476 62.100 -0.016 0.000 1.019 3 T CB 0.193 69.052 68.868 -0.015 0.000 1.109 3 T HN 0.492 nan 8.240 nan 0.000 0.621 4 T N 1.375 115.908 114.554 -0.035 0.000 3.400 4 T HA 0.295 4.665 4.350 0.033 0.000 0.364 4 T C 0.728 175.387 174.700 -0.069 0.000 1.636 4 T CA -0.990 61.081 62.100 -0.049 0.000 1.211 4 T CB -0.305 68.543 68.868 -0.034 0.000 1.180 4 T HN 0.724 nan 8.240 nan 0.000 0.730 5 N N 2.426 121.065 118.700 -0.102 0.000 1.746 5 N HA 0.148 4.908 4.740 0.033 0.000 0.227 5 N C -0.951 174.432 175.510 -0.212 0.000 1.154 5 N CA -0.652 52.324 53.050 -0.124 0.000 1.033 5 N CB 0.160 38.589 38.487 -0.098 0.000 1.387 5 N HN 0.291 nan 8.380 nan 0.000 0.443 6 D N -0.074 120.108 120.400 -0.364 0.000 2.232 6 D HA 0.326 4.986 4.640 0.033 0.000 0.242 6 D C -0.182 175.547 176.300 -0.952 0.000 1.093 6 D CA -0.369 53.253 54.000 -0.629 0.000 0.845 6 D CB 1.473 41.854 40.800 -0.698 0.000 1.124 6 D HN 0.562 nan 8.370 nan 0.000 0.467 7 G N 1.685 110.039 108.800 -0.744 0.000 2.097 7 G HA2 -0.076 3.903 3.960 0.033 0.000 0.256 7 G HA3 -0.076 3.903 3.960 0.033 0.000 0.256 7 G C -0.212 173.979 174.900 -1.181 0.000 1.082 7 G CA -0.181 44.371 45.100 -0.913 0.000 0.956 7 G HN 0.438 nan 8.290 nan 0.000 0.420 8 F N 2.641 122.192 119.950 -0.664 0.000 2.659 8 F HA 0.233 4.760 4.527 -0.000 0.000 0.360 8 F C 0.862 176.411 175.800 -0.418 0.000 1.218 8 F CA -0.311 57.439 58.000 -0.417 0.000 1.317 8 F CB -0.308 38.551 39.000 -0.235 0.000 1.697 8 F HN 0.441 nan 8.300 nan 0.000 0.637 9 H N 0.906 119.955 119.070 -0.036 0.000 2.589 9 H HA 0.389 4.967 4.556 0.035 0.000 0.335 9 H C 0.245 175.541 175.328 -0.054 0.000 1.019 9 H CA -0.757 55.253 56.048 -0.063 0.000 1.213 9 H CB 1.591 31.284 29.762 -0.116 0.000 1.472 9 H HN 0.368 nan 8.280 nan 0.000 0.508 10 L N 3.294 124.549 121.223 0.054 0.000 2.685 10 L HA 0.171 4.530 4.340 0.033 0.000 0.233 10 L C 0.481 177.365 176.870 0.023 0.000 1.173 10 L CA 0.288 55.145 54.840 0.028 0.000 0.961 10 L CB 0.187 42.258 42.059 0.020 0.000 1.217 10 L HN 0.608 nan 8.230 nan 0.000 0.478 11 L N -0.779 120.455 121.223 0.018 0.000 2.700 11 L HA 0.091 4.450 4.340 0.033 0.000 0.234 11 L C 2.078 178.967 176.870 0.030 0.000 1.156 11 L CA 0.072 54.924 54.840 0.020 0.000 0.946 11 L CB 0.012 42.064 42.059 -0.012 0.000 1.216 11 L HN 0.201 nan 8.230 nan 0.000 0.493 12 K N 1.733 122.149 120.400 0.027 0.000 2.002 12 K HA -0.048 4.291 4.320 0.033 0.000 0.209 12 K C 1.106 177.724 176.600 0.031 0.000 1.048 12 K CA 1.047 57.348 56.287 0.023 0.000 0.930 12 K CB 0.071 32.581 32.500 0.017 0.000 0.714 12 K HN 0.272 nan 8.250 nan 0.000 0.438 13 A N 0.528 123.369 122.820 0.035 0.000 2.425 13 A HA 0.296 4.636 4.320 0.033 0.000 0.249 13 A C 0.553 178.166 177.584 0.049 0.000 1.084 13 A CA 0.207 52.267 52.037 0.039 0.000 0.781 13 A CB 0.577 19.601 19.000 0.039 0.000 1.019 13 A HN 0.489 nan 8.150 nan 0.000 0.490 14 G N 0.862 109.691 108.800 0.048 0.000 3.180 14 G HA2 0.439 4.419 3.960 0.033 0.000 0.252 14 G HA3 0.439 4.419 3.960 0.033 0.000 0.252 14 G C 0.574 175.510 174.900 0.060 0.000 0.871 14 G CA 0.499 45.631 45.100 0.053 0.000 1.979 14 G HN 1.743 nan 8.290 nan 0.000 0.624 15 G N -0.698 108.144 108.800 0.070 0.000 4.890 15 G HA2 0.238 4.218 3.960 0.033 0.000 0.225 15 G HA3 0.238 4.218 3.960 0.033 0.000 0.225 15 G C -0.118 174.840 174.900 0.097 0.000 2.100 15 G CA -0.356 44.794 45.100 0.083 0.000 0.773 15 G HN 0.265 nan 8.290 nan 0.000 0.279 16 S N 0.837 116.595 115.700 0.096 0.000 2.457 16 S HA 0.372 4.862 4.470 0.033 0.000 0.216 16 S C 0.300 174.970 174.600 0.116 0.000 1.392 16 S CA -0.475 57.783 58.200 0.097 0.000 1.102 16 S CB 0.636 63.887 63.200 0.084 0.000 1.114 16 S HN 0.592 nan 8.310 nan 0.000 0.484 17 C N 4.156 123.503 119.300 0.079 0.000 2.604 17 C HA 0.648 5.128 4.460 0.033 0.000 0.396 17 C C -0.176 174.813 174.990 -0.002 0.000 1.282 17 C CA -0.729 58.311 59.018 0.037 0.000 2.292 17 C CB -1.113 26.646 27.740 0.031 0.000 2.633 17 C HN 0.718 nan 8.230 nan 0.000 0.620 18 F N 3.671 123.575 119.950 -0.077 0.000 2.427 18 F HA 0.685 5.232 4.527 0.033 0.000 0.348 18 F C 0.034 175.815 175.800 -0.032 0.000 1.125 18 F CA -1.200 56.741 58.000 -0.098 0.000 0.989 18 F CB 0.097 39.097 39.000 0.001 0.000 1.165 18 F HN 0.731 nan 8.300 nan 0.000 0.442 19 A N 4.877 127.661 122.820 -0.061 0.000 2.396 19 A HA 0.499 4.838 4.320 0.033 0.000 0.279 19 A C -0.868 176.840 177.584 0.208 0.000 1.165 19 A CA -0.383 51.699 52.037 0.076 0.000 0.824 19 A CB 0.170 19.252 19.000 0.137 0.000 1.100 19 A HN 0.859 nan 8.150 nan 0.000 0.516 20 L N 4.684 126.066 121.223 0.265 0.000 2.277 20 L HA 0.571 4.931 4.340 0.033 0.000 0.284 20 L C -1.002 175.942 176.870 0.122 0.000 1.028 20 L CA -0.248 54.750 54.840 0.264 0.000 0.835 20 L CB 0.714 43.014 42.059 0.402 0.000 1.215 20 L HN 0.547 nan 8.230 nan 0.000 0.425 21 I N 3.740 124.331 120.570 0.034 0.000 2.330 21 I HA 0.284 4.474 4.170 0.033 0.000 0.286 21 I C 0.497 176.544 176.117 -0.116 0.000 1.025 21 I CA 0.320 61.613 61.300 -0.011 0.000 1.197 21 I CB 1.296 39.311 38.000 0.025 0.000 1.358 21 I HN 0.471 nan 8.210 nan 0.000 0.467 22 S N 4.695 120.329 115.700 -0.110 0.000 3.548 22 S HA 0.377 4.867 4.470 0.033 0.000 0.195 22 S C 0.755 175.288 174.600 -0.112 0.000 1.432 22 S CA -0.619 57.494 58.200 -0.144 0.000 1.087 22 S CB -0.119 63.015 63.200 -0.110 0.000 1.337 22 S HN 0.801 nan 8.310 nan 0.000 0.505 23 G N 1.226 109.948 108.800 -0.130 0.000 2.569 23 G HA2 0.333 4.312 3.960 0.033 0.000 0.249 23 G HA3 0.333 4.312 3.960 0.033 0.000 0.249 23 G C 0.079 174.938 174.900 -0.067 0.000 1.216 23 G CA -0.408 44.622 45.100 -0.116 0.000 0.845 23 G HN 0.372 nan 8.290 nan 0.000 0.568 24 T N 0.862 115.390 114.554 -0.043 0.000 2.946 24 T HA 0.282 4.652 4.350 0.033 0.000 0.311 24 T C 1.808 176.516 174.700 0.013 0.000 1.063 24 T CA 0.328 62.424 62.100 -0.007 0.000 1.139 24 T CB 1.299 70.162 68.868 -0.007 0.000 0.994 24 T HN 0.740 nan 8.240 nan 0.000 0.547 25 A N 3.646 126.495 122.820 0.049 0.000 1.865 25 A HA -0.171 4.168 4.320 0.033 0.000 0.217 25 A C 2.278 179.900 177.584 0.063 0.000 1.191 25 A CA 1.533 53.620 52.037 0.083 0.000 0.623 25 A CB -0.636 18.437 19.000 0.121 0.000 0.826 25 A HN 0.775 nan 8.150 nan 0.000 0.444 26 N N -0.404 118.322 118.700 0.043 0.000 2.104 26 N HA -0.199 4.560 4.740 0.033 0.000 0.190 26 N C 1.849 177.384 175.510 0.043 0.000 1.024 26 N CA 1.663 54.733 53.050 0.034 0.000 0.853 26 N CB -0.521 37.977 38.487 0.018 0.000 1.008 26 N HN 0.775 nan 8.380 nan 0.000 0.424 27 Q N 0.561 120.381 119.800 0.034 0.000 2.046 27 Q HA -0.049 4.310 4.340 0.033 0.000 0.200 27 Q C 1.818 177.860 176.000 0.071 0.000 0.975 27 Q CA 1.107 56.932 55.803 0.036 0.000 0.836 27 Q CB 0.098 28.831 28.738 -0.010 0.000 0.896 27 Q HN 0.092 nan 8.270 nan 0.000 0.428 28 V N 1.311 121.254 119.914 0.048 0.000 2.332 28 V HA -0.301 3.839 4.120 0.033 0.000 0.248 28 V C 2.353 178.548 176.094 0.168 0.000 1.055 28 V CA 2.204 64.563 62.300 0.098 0.000 1.038 28 V CB -0.595 31.245 31.823 0.029 0.000 0.651 28 V HN 0.375 nan 8.190 nan 0.000 0.450 29 K N -0.777 119.696 120.400 0.122 0.000 2.026 29 K HA -0.206 4.133 4.320 0.033 0.000 0.208 29 K C 2.256 178.951 176.600 0.158 0.000 1.048 29 K CA 2.129 58.489 56.287 0.122 0.000 0.929 29 K CB -0.372 32.172 32.500 0.073 0.000 0.713 29 K HN 0.538 nan 8.250 nan 0.000 0.439 30 C N -0.034 119.350 119.300 0.139 0.000 2.432 30 C HA -0.118 4.361 4.460 0.033 0.000 0.277 30 C C 2.421 177.566 174.990 0.259 0.000 1.249 30 C CA 0.499 59.615 59.018 0.163 0.000 1.725 30 C CB -1.066 26.742 27.740 0.114 0.000 2.028 30 C HN 0.552 nan 8.230 nan 0.000 0.477 31 Y N 1.882 122.246 120.300 0.106 0.000 2.030 31 Y HA -0.310 4.259 4.550 0.032 0.000 0.272 31 Y C 2.831 178.806 175.900 0.125 0.000 1.185 31 Y CA 2.396 60.559 58.100 0.105 0.000 1.120 31 Y CB -0.651 37.855 38.460 0.076 0.000 0.955 31 Y HN 0.202 nan 8.280 nan 0.000 0.495 32 R N -1.118 119.472 120.500 0.150 0.000 2.075 32 R HA -0.191 4.168 4.340 0.033 0.000 0.232 32 R C 2.400 178.741 176.300 0.069 0.000 1.126 32 R CA 1.595 57.709 56.100 0.024 0.000 0.963 32 R CB -0.790 29.552 30.300 0.070 0.000 0.858 32 R HN 0.443 nan 8.270 nan 0.000 0.435 33 F N 1.207 121.174 119.950 0.028 0.000 2.126 33 F HA -0.191 4.357 4.527 0.034 0.000 0.299 33 F C 2.609 178.431 175.800 0.036 0.000 1.096 33 F CA 1.766 59.787 58.000 0.034 0.000 1.255 33 F CB -0.061 38.966 39.000 0.045 0.000 0.997 33 F HN -0.055 nan 8.300 nan 0.000 0.479 34 R N -0.470 120.168 120.500 0.230 0.000 2.062 34 R HA -0.092 4.267 4.340 0.033 0.000 0.229 34 R C 2.201 178.550 176.300 0.082 0.000 1.128 34 R CA 1.493 57.688 56.100 0.157 0.000 0.960 34 R CB -0.595 29.815 30.300 0.183 0.000 0.855 34 R HN 0.219 nan 8.270 nan 0.000 0.432 35 V N 1.487 121.413 119.914 0.021 0.000 2.295 35 V HA -0.259 3.880 4.120 0.033 0.000 0.246 35 V C 2.352 178.476 176.094 0.050 0.000 1.049 35 V CA 1.878 64.197 62.300 0.031 0.000 1.024 35 V CB -0.438 31.240 31.823 -0.241 0.000 0.648 35 V HN 0.377 nan 8.190 nan 0.000 0.447 36 K N -0.173 120.224 120.400 -0.004 0.000 2.160 36 K HA -0.250 4.090 4.320 0.033 0.000 0.206 36 K C 2.142 178.720 176.600 -0.036 0.000 1.047 36 K CA 1.558 57.855 56.287 0.016 0.000 0.930 36 K CB -0.066 32.414 32.500 -0.033 0.000 0.720 36 K HN 0.465 nan 8.250 nan 0.000 0.450 37 K N 0.016 120.369 120.400 -0.077 0.000 1.978 37 K HA -0.149 4.191 4.320 0.033 0.000 0.214 37 K C 1.680 178.207 176.600 -0.122 0.000 1.049 37 K CA 2.198 58.428 56.287 -0.094 0.000 0.939 37 K CB -0.146 32.303 32.500 -0.085 0.000 0.721 37 K HN 0.197 nan 8.250 nan 0.000 0.441 38 N N -1.075 117.498 118.700 -0.210 0.000 2.407 38 N HA 0.009 4.769 4.740 0.033 0.000 0.182 38 N C 0.328 175.556 175.510 -0.469 0.000 1.079 38 N CA 0.281 53.121 53.050 -0.349 0.000 0.882 38 N CB 0.536 38.746 38.487 -0.463 0.000 1.106 38 N HN 0.161 nan 8.380 nan 0.000 0.461 39 H N 0.330 119.395 119.070 -0.009 0.000 2.577 39 H HA 0.271 4.846 4.556 0.031 0.000 0.306 39 H C 1.043 176.209 175.328 -0.270 0.000 1.109 39 H CA -0.033 55.907 56.048 -0.181 0.000 1.063 39 H CB 0.491 30.160 29.762 -0.155 0.000 1.535 39 H HN 0.074 nan 8.280 nan 0.000 0.532 40 R N 1.364 121.725 120.500 -0.232 0.000 2.075 40 R HA -0.103 4.256 4.340 0.033 0.000 0.232 40 R C 1.556 177.429 176.300 -0.713 0.000 1.126 40 R CA 0.991 56.815 56.100 -0.460 0.000 0.963 40 R CB -0.345 29.811 30.300 -0.239 0.000 0.858 40 R HN 0.578 nan 8.270 nan 0.000 0.435 41 H N -0.794 118.053 119.070 -0.373 0.000 2.574 41 H HA 0.123 4.698 4.556 0.031 0.000 0.277 41 H C 0.648 175.831 175.328 -0.241 0.000 1.058 41 H CA 0.130 56.001 56.048 -0.295 0.000 1.171 41 H CB -0.046 29.586 29.762 -0.217 0.000 1.304 41 H HN -0.051 nan 8.280 nan 0.000 0.620 42 R N 0.423 120.489 120.500 -0.724 0.000 2.297 42 R HA 0.068 4.427 4.340 0.033 0.000 0.197 42 R C -0.286 175.974 176.300 -0.067 0.000 0.943 42 R CA 0.214 56.068 56.100 -0.410 0.000 1.038 42 R CB 0.056 30.176 30.300 -0.300 0.000 0.957 42 R HN 0.512 nan 8.270 nan 0.000 0.484 43 Y N -3.702 116.575 120.300 -0.038 0.000 2.670 43 Y HA 0.457 5.019 4.550 0.020 0.000 0.334 43 Y C 0.474 176.417 175.900 0.072 0.000 1.185 43 Y CA -1.179 56.983 58.100 0.103 0.000 1.053 43 Y CB 0.830 39.334 38.460 0.074 0.000 1.298 43 Y HN -0.303 nan 8.280 nan 0.000 0.459 44 E N 0.445 120.804 120.200 0.263 0.000 2.175 44 E HA 0.223 4.593 4.350 0.033 0.000 0.193 44 E C -0.518 176.242 176.600 0.266 0.000 0.962 44 E CA -0.259 56.244 56.400 0.171 0.000 0.981 44 E CB 0.264 30.045 29.700 0.135 0.000 1.093 44 E HN 0.534 nan 8.360 nan 0.000 0.483 45 N N 0.295 119.124 118.700 0.215 0.000 2.384 45 N HA 0.376 5.136 4.740 0.033 0.000 0.301 45 N C -0.653 174.918 175.510 0.103 0.000 1.133 45 N CA -0.239 52.904 53.050 0.155 0.000 0.853 45 N CB 2.105 40.639 38.487 0.079 0.000 1.241 45 N HN 0.289 nan 8.380 nan 0.000 0.502 46 C N -1.517 117.781 119.300 -0.004 0.000 3.318 46 C HA 0.744 5.224 4.460 0.033 0.000 0.322 46 C C 0.834 175.785 174.990 -0.064 0.000 1.398 46 C CA -0.809 58.151 59.018 -0.097 0.000 1.339 46 C CB 0.896 28.418 27.740 -0.362 0.000 1.668 46 C HN 0.782 nan 8.230 nan 0.000 0.462 47 T N -0.421 114.117 114.554 -0.026 0.000 2.891 47 T HA 0.722 5.091 4.350 0.033 0.000 0.294 47 T C 0.618 175.321 174.700 0.006 0.000 1.065 47 T CA 0.607 62.720 62.100 0.022 0.000 0.936 47 T CB 0.263 69.217 68.868 0.144 0.000 1.415 47 T HN 1.410 nan 8.240 nan 0.000 0.572 48 T N -0.774 113.808 114.554 0.046 0.000 2.914 48 T HA 0.476 4.845 4.350 0.033 0.000 0.313 48 T C 0.312 175.034 174.700 0.038 0.000 1.137 48 T CA -0.402 61.721 62.100 0.039 0.000 0.946 48 T CB -0.222 68.675 68.868 0.049 0.000 1.558 48 T HN 0.927 nan 8.240 nan 0.000 0.565 49 T N 0.657 115.201 114.554 -0.016 0.000 2.762 49 T HA 0.452 4.822 4.350 0.033 0.000 0.303 49 T C -0.000 174.478 174.700 -0.369 0.000 0.977 49 T CA -1.072 60.913 62.100 -0.193 0.000 0.961 49 T CB -0.270 68.505 68.868 -0.155 0.000 0.944 49 T HN 0.764 nan 8.240 nan 0.000 0.481 50 W N 2.723 123.690 121.300 -0.556 0.000 2.594 50 W HA 0.819 5.497 4.660 0.031 0.000 0.365 50 W C -1.884 174.045 176.519 -0.983 0.000 1.196 50 W CA -1.939 55.058 57.345 -0.580 0.000 1.258 50 W CB 0.311 29.636 29.460 -0.225 0.000 1.405 50 W HN 0.406 nan 8.180 nan 0.000 0.640 51 F N -0.217 119.904 119.950 0.285 0.000 2.626 51 F HA 0.498 5.046 4.527 0.036 0.000 0.311 51 F C 0.059 176.014 175.800 0.258 0.000 1.088 51 F CA -0.914 57.149 58.000 0.105 0.000 0.949 51 F CB 2.063 41.110 39.000 0.078 0.000 1.322 51 F HN 0.070 nan 8.300 nan 0.000 0.461 52 T N 1.540 116.279 114.554 0.309 0.000 2.918 52 T HA 0.632 5.001 4.350 0.033 0.000 0.286 52 T C -0.510 174.309 174.700 0.197 0.000 1.026 52 T CA -0.831 61.440 62.100 0.285 0.000 1.031 52 T CB 1.798 70.802 68.868 0.227 0.000 1.046 52 T HN 0.565 nan 8.240 nan 0.000 0.479 53 V N -0.169 119.836 119.914 0.150 0.000 2.785 53 V HA 0.893 5.032 4.120 0.033 0.000 0.300 53 V C 0.374 176.515 176.094 0.077 0.000 1.062 53 V CA -1.092 61.267 62.300 0.098 0.000 1.029 53 V CB 0.380 32.247 31.823 0.074 0.000 1.024 53 V HN 1.109 nan 8.190 nan 0.000 0.477 54 A N 1.995 124.848 122.820 0.056 0.000 2.257 54 A HA 0.440 4.780 4.320 0.033 0.000 0.289 54 A C 0.809 178.414 177.584 0.035 0.000 1.095 54 A CA 0.083 52.145 52.037 0.043 0.000 0.836 54 A CB 0.830 19.850 19.000 0.034 0.000 1.111 54 A HN 1.060 nan 8.150 nan 0.000 0.497 55 D N -0.713 119.705 120.400 0.030 0.000 2.454 55 D HA -0.048 4.612 4.640 0.033 0.000 0.247 55 D C 1.175 177.487 176.300 0.019 0.000 1.143 55 D CA 0.827 54.842 54.000 0.024 0.000 0.972 55 D CB 0.200 41.014 40.800 0.023 0.000 1.070 55 D HN 0.645 nan 8.370 nan 0.000 0.433 56 N N -0.258 118.452 118.700 0.017 0.000 2.368 56 N HA 0.037 4.796 4.740 0.033 0.000 0.176 56 N C 0.885 176.403 175.510 0.012 0.000 1.021 56 N CA 0.067 53.125 53.050 0.014 0.000 0.888 56 N CB 0.560 39.054 38.487 0.012 0.000 0.995 56 N HN 0.060 nan 8.380 nan 0.000 0.437 57 G N 0.072 108.880 108.800 0.014 0.000 2.442 57 G HA2 0.342 4.321 3.960 0.033 0.000 0.249 57 G HA3 0.342 4.321 3.960 0.033 0.000 0.249 57 G C 0.461 175.368 174.900 0.012 0.000 1.263 57 G CA -0.305 44.802 45.100 0.012 0.000 0.846 57 G HN 0.190 nan 8.290 nan 0.000 0.555 58 A N 1.665 124.490 122.820 0.008 0.000 2.223 58 A HA 0.230 4.569 4.320 0.033 0.000 0.222 58 A C 0.968 178.555 177.584 0.006 0.000 1.317 58 A CA 0.379 52.420 52.037 0.007 0.000 0.985 58 A CB -0.257 18.744 19.000 0.003 0.000 0.858 58 A HN 0.534 nan 8.150 nan 0.000 0.496 59 E N -0.439 119.767 120.200 0.011 0.000 2.259 59 E HA 0.613 4.983 4.350 0.033 0.000 0.257 59 E C -0.132 176.481 176.600 0.022 0.000 0.998 59 E CA -0.475 55.932 56.400 0.011 0.000 0.866 59 E CB 1.252 30.959 29.700 0.012 0.000 1.220 59 E HN 0.406 nan 8.360 nan 0.000 0.415 60 R N 0.035 120.549 120.500 0.024 0.000 3.067 60 R HA 0.330 4.690 4.340 0.033 0.000 0.222 60 R C -0.690 175.648 176.300 0.062 0.000 1.551 60 R CA -0.565 55.566 56.100 0.052 0.000 1.034 60 R CB 0.344 30.668 30.300 0.039 0.000 1.889 60 R HN 0.132 nan 8.270 nan 0.000 0.526 61 Q N -0.364 119.499 119.800 0.105 0.000 2.303 61 Q HA 0.334 4.693 4.340 0.033 0.000 0.257 61 Q C 0.689 176.778 176.000 0.148 0.000 0.941 61 Q CA 0.183 56.048 55.803 0.103 0.000 0.931 61 Q CB 1.727 30.517 28.738 0.088 0.000 1.215 61 Q HN 0.836 nan 8.270 nan 0.000 0.437 62 G N 2.314 111.160 108.800 0.078 0.000 2.448 62 G HA2 -0.138 3.842 3.960 0.033 0.000 0.218 62 G HA3 -0.138 3.842 3.960 0.033 0.000 0.218 62 G C 0.129 175.115 174.900 0.144 0.000 1.135 62 G CA 0.156 45.288 45.100 0.053 0.000 0.784 62 G HN 0.464 nan 8.290 nan 0.000 0.543 63 Q N 0.145 120.018 119.800 0.121 0.000 2.392 63 Q HA 0.539 4.898 4.340 0.033 0.000 0.262 63 Q C 0.133 176.196 176.000 0.105 0.000 1.003 63 Q CA 0.217 56.071 55.803 0.086 0.000 0.888 63 Q CB 1.146 29.885 28.738 0.002 0.000 1.260 63 Q HN 0.239 nan 8.270 nan 0.000 0.435 64 A N 2.280 125.095 122.820 -0.009 0.000 2.274 64 A HA 0.353 4.693 4.320 0.033 0.000 0.309 64 A C -0.675 176.666 177.584 -0.405 0.000 1.226 64 A CA -0.510 51.375 52.037 -0.254 0.000 0.853 64 A CB 0.546 19.470 19.000 -0.126 0.000 1.146 64 A HN 0.670 nan 8.150 nan 0.000 0.518 65 Q N 2.546 121.908 119.800 -0.729 0.000 2.465 65 Q HA 0.476 4.836 4.340 0.033 0.000 0.237 65 Q C -0.384 175.053 176.000 -0.938 0.000 1.051 65 Q CA -0.267 54.999 55.803 -0.895 0.000 0.874 65 Q CB 0.311 28.196 28.738 -1.423 0.000 1.207 65 Q HN 0.793 nan 8.270 nan 0.000 0.508 66 I N 0.162 120.473 120.570 -0.431 0.000 2.612 66 I HA 0.524 4.713 4.170 0.033 0.000 0.295 66 I C -1.024 175.068 176.117 -0.042 0.000 1.011 66 I CA -0.971 60.215 61.300 -0.190 0.000 1.326 66 I CB 1.020 38.980 38.000 -0.067 0.000 1.427 66 I HN 0.450 nan 8.210 nan 0.000 0.537 67 L N 6.224 127.523 121.223 0.128 0.000 2.362 67 L HA 0.627 4.987 4.340 0.033 0.000 0.275 67 L C -1.176 175.750 176.870 0.093 0.000 0.998 67 L CA -0.532 54.425 54.840 0.195 0.000 0.820 67 L CB 1.701 43.965 42.059 0.341 0.000 1.270 67 L HN 0.660 nan 8.230 nan 0.000 0.415 68 I N 3.899 124.511 120.570 0.071 0.000 2.439 68 I HA 0.269 4.458 4.170 0.033 0.000 0.285 68 I C -0.357 175.674 176.117 -0.143 0.000 1.021 68 I CA -0.417 60.872 61.300 -0.018 0.000 1.091 68 I CB 2.213 40.224 38.000 0.017 0.000 1.242 68 I HN 0.584 nan 8.210 nan 0.000 0.439 69 T N 4.046 118.549 114.554 -0.084 0.000 2.853 69 T HA 0.564 4.934 4.350 0.033 0.000 0.317 69 T C -0.517 174.169 174.700 -0.024 0.000 1.059 69 T CA -0.588 61.438 62.100 -0.124 0.000 0.954 69 T CB -0.067 68.798 68.868 -0.005 0.000 0.994 69 T HN 0.246 nan 8.240 nan 0.000 0.479 70 F N 0.782 120.805 119.950 0.123 0.000 2.432 70 F HA 0.820 5.364 4.527 0.030 0.000 0.329 70 F C 1.138 176.985 175.800 0.078 0.000 1.076 70 F CA -1.689 56.363 58.000 0.087 0.000 1.018 70 F CB 0.515 39.551 39.000 0.060 0.000 1.201 70 F HN 0.471 nan 8.300 nan 0.000 0.489 71 G N 0.418 109.406 108.800 0.312 0.000 2.394 71 G HA2 -0.045 3.934 3.960 0.033 0.000 0.214 71 G HA3 -0.045 3.934 3.960 0.033 0.000 0.214 71 G C 0.223 175.268 174.900 0.241 0.000 1.176 71 G CA 0.226 45.461 45.100 0.225 0.000 0.786 71 G HN 0.586 nan 8.290 nan 0.000 0.533 72 S N 1.877 117.683 115.700 0.178 0.000 2.549 72 S HA 0.281 4.771 4.470 0.033 0.000 0.279 72 S C -1.154 173.455 174.600 0.015 0.000 1.321 72 S CA -0.841 57.395 58.200 0.060 0.000 1.054 72 S CB 1.971 65.160 63.200 -0.018 0.000 0.899 72 S HN 0.180 nan 8.310 nan 0.000 0.497 73 P HA 0.002 nan 4.420 nan 0.000 0.225 73 P C 0.931 178.191 177.300 -0.067 0.000 1.156 73 P CA 0.624 63.731 63.100 0.011 0.000 0.787 73 P CB -0.007 31.722 31.700 0.048 0.000 0.802 74 S N 0.225 115.887 115.700 -0.063 0.000 2.419 74 S HA -0.189 4.300 4.470 0.033 0.000 0.235 74 S C 2.073 176.594 174.600 -0.131 0.000 1.019 74 S CA 1.171 59.334 58.200 -0.062 0.000 0.982 74 S CB -0.691 62.489 63.200 -0.032 0.000 0.789 74 S HN 0.201 nan 8.310 nan 0.000 0.490 75 Q N 1.141 120.759 119.800 -0.304 0.000 2.050 75 Q HA 0.021 4.381 4.340 0.033 0.000 0.202 75 Q C 2.293 177.959 176.000 -0.558 0.000 0.980 75 Q CA 1.260 56.736 55.803 -0.545 0.000 0.840 75 Q CB -0.103 28.043 28.738 -0.988 0.000 0.898 75 Q HN 0.401 nan 8.270 nan 0.000 0.424 76 R N -0.624 119.543 120.500 -0.555 0.000 2.189 76 R HA -0.104 4.256 4.340 0.033 0.000 0.218 76 R C 1.846 178.233 176.300 0.144 0.000 1.074 76 R CA 1.214 57.267 56.100 -0.078 0.000 0.991 76 R CB 0.184 30.517 30.300 0.054 0.000 0.883 76 R HN 0.268 nan 8.270 nan 0.000 0.457 77 Q N -0.503 119.325 119.800 0.047 0.000 2.287 77 Q HA -0.011 4.348 4.340 0.033 0.000 0.201 77 Q C 0.876 176.943 176.000 0.112 0.000 0.946 77 Q CA 0.792 56.636 55.803 0.067 0.000 0.868 77 Q CB 0.669 29.425 28.738 0.030 0.000 0.967 77 Q HN 0.236 nan 8.270 nan 0.000 0.516 78 D N 0.330 120.802 120.400 0.120 0.000 2.378 78 D HA -0.107 4.553 4.640 0.033 0.000 0.227 78 D C 1.246 177.740 176.300 0.323 0.000 1.012 78 D CA 0.166 54.299 54.000 0.222 0.000 0.905 78 D CB 0.049 40.959 40.800 0.184 0.000 0.895 78 D HN 0.166 nan 8.370 nan 0.000 0.532 79 F N 1.925 121.898 119.950 0.039 0.000 2.024 79 F HA -0.262 4.288 4.527 0.038 0.000 0.296 79 F C 2.094 177.919 175.800 0.040 0.000 1.137 79 F CA 1.196 59.210 58.000 0.024 0.000 1.200 79 F CB -0.878 38.119 39.000 -0.005 0.000 0.954 79 F HN -0.055 nan 8.300 nan 0.000 0.497 80 L N 0.135 121.446 121.223 0.146 0.000 2.275 80 L HA -0.162 4.197 4.340 0.033 0.000 0.215 80 L C 2.351 179.231 176.870 0.016 0.000 1.119 80 L CA 1.465 56.293 54.840 -0.021 0.000 0.790 80 L CB -0.610 41.384 42.059 -0.109 0.000 0.919 80 L HN 0.104 nan 8.230 nan 0.000 0.443 81 K N -1.665 118.764 120.400 0.048 0.000 1.991 81 K HA -0.096 4.244 4.320 0.033 0.000 0.207 81 K C 2.059 178.573 176.600 -0.144 0.000 1.045 81 K CA 1.355 57.603 56.287 -0.064 0.000 0.937 81 K CB -0.219 32.237 32.500 -0.074 0.000 0.720 81 K HN 0.407 nan 8.250 nan 0.000 0.438 82 H N -1.310 117.843 119.070 0.139 0.000 2.399 82 H HA 0.092 4.669 4.556 0.035 0.000 0.300 82 H C 0.159 175.550 175.328 0.105 0.000 1.048 82 H CA 0.785 56.959 56.048 0.209 0.000 1.370 82 H CB 0.663 30.631 29.762 0.343 0.000 1.428 82 H HN -0.078 nan 8.280 nan 0.000 0.534 83 V N 4.340 124.275 119.914 0.035 0.000 2.380 83 V HA 0.249 4.389 4.120 0.033 0.000 0.272 83 V C -2.591 173.564 176.094 0.102 0.000 1.011 83 V CA -2.042 60.163 62.300 -0.159 0.000 0.826 83 V CB 1.650 33.052 31.823 -0.702 0.000 1.040 83 V HN -0.004 nan 8.190 nan 0.000 0.441 84 P HA 0.114 nan 4.420 nan 0.000 0.268 84 P C -0.282 177.034 177.300 0.026 0.000 1.204 84 P CA -0.219 62.881 63.100 -0.001 0.000 0.768 84 P CB 1.231 32.922 31.700 -0.016 0.000 0.842 85 L N 6.756 127.937 121.223 -0.071 0.000 2.416 85 L HA 0.284 4.644 4.340 0.033 0.000 0.272 85 L C -1.992 174.867 176.870 -0.018 0.000 1.161 85 L CA -1.342 53.482 54.840 -0.027 0.000 0.845 85 L CB -0.669 41.270 42.059 -0.200 0.000 1.119 85 L HN 0.319 nan 8.230 nan 0.000 0.464 86 P HA 0.304 nan 4.420 nan 0.000 0.274 86 P C -2.563 174.711 177.300 -0.044 0.000 1.237 86 P CA -0.923 62.172 63.100 -0.009 0.000 0.793 86 P CB -0.114 31.591 31.700 0.009 0.000 0.977 87 P HA 0.130 nan 4.420 nan 0.000 0.275 87 P C 0.684 177.958 177.300 -0.043 0.000 1.266 87 P CA 0.235 63.310 63.100 -0.042 0.000 0.793 87 P CB 0.439 32.121 31.700 -0.030 0.000 1.074 88 G N -0.553 108.222 108.800 -0.042 0.000 2.336 88 G HA2 -0.222 3.757 3.960 0.033 0.000 0.233 88 G HA3 -0.222 3.757 3.960 0.033 0.000 0.233 88 G C 0.383 175.252 174.900 -0.052 0.000 1.053 88 G CA 0.585 45.661 45.100 -0.039 0.000 0.625 88 G HN 0.809 nan 8.290 nan 0.000 0.511 89 M N -0.602 118.952 119.600 -0.076 0.000 2.513 89 M HA 0.812 5.312 4.480 0.033 0.000 0.291 89 M C -0.422 175.827 176.300 -0.084 0.000 1.190 89 M CA -0.700 54.542 55.300 -0.097 0.000 0.960 89 M CB 1.484 33.983 32.600 -0.167 0.000 1.517 89 M HN 0.024 nan 8.290 nan 0.000 0.499 90 N N 0.580 119.234 118.700 -0.077 0.000 2.455 90 N HA 0.740 5.499 4.740 0.033 0.000 0.278 90 N C -1.578 173.910 175.510 -0.037 0.000 1.291 90 N CA -0.509 52.509 53.050 -0.054 0.000 0.780 90 N CB 2.817 41.284 38.487 -0.034 0.000 1.520 90 N HN 0.895 nan 8.380 nan 0.000 0.486 91 I N -2.099 118.468 120.570 -0.005 0.000 2.689 91 I HA 0.702 4.891 4.170 0.033 0.000 0.299 91 I C -0.615 175.524 176.117 0.037 0.000 1.059 91 I CA -0.595 60.738 61.300 0.056 0.000 1.055 91 I CB 2.248 40.330 38.000 0.136 0.000 1.243 91 I HN 0.115 nan 8.210 nan 0.000 0.425 92 S N 2.349 118.087 115.700 0.064 0.000 2.575 92 S HA 0.644 5.134 4.470 0.033 0.000 0.278 92 S C -0.198 174.339 174.600 -0.106 0.000 1.139 92 S CA -0.656 57.504 58.200 -0.067 0.000 0.954 92 S CB 1.900 65.019 63.200 -0.135 0.000 1.054 92 S HN 1.050 nan 8.310 nan 0.000 0.483 93 G N 2.176 110.845 108.800 -0.219 0.000 2.391 93 G HA2 0.549 4.528 3.960 0.033 0.000 0.305 93 G HA3 0.549 4.528 3.960 0.033 0.000 0.305 93 G C -0.917 173.704 174.900 -0.464 0.000 1.072 93 G CA -0.164 44.817 45.100 -0.199 0.000 1.016 93 G HN 0.486 nan 8.290 nan 0.000 0.418 94 F N 1.477 121.091 119.950 -0.560 0.000 2.411 94 F HA 0.352 4.898 4.527 0.030 0.000 0.352 94 F C 0.853 176.275 175.800 -0.630 0.000 1.123 94 F CA -0.449 57.117 58.000 -0.723 0.000 1.044 94 F CB 2.339 40.553 39.000 -1.309 0.000 1.135 94 F HN 0.182 nan 8.300 nan 0.000 0.461 95 T N 3.507 117.991 114.554 -0.116 0.000 2.744 95 T HA 0.597 4.967 4.350 0.033 0.000 0.291 95 T C -0.143 174.607 174.700 0.084 0.000 0.957 95 T CA -0.532 61.564 62.100 -0.006 0.000 1.002 95 T CB 0.940 69.814 68.868 0.011 0.000 0.919 95 T HN 0.640 nan 8.240 nan 0.000 0.468 96 A N 3.206 126.123 122.820 0.162 0.000 2.260 96 A HA 0.647 4.987 4.320 0.033 0.000 0.308 96 A C 0.265 177.936 177.584 0.146 0.000 1.254 96 A CA -0.612 51.569 52.037 0.239 0.000 0.874 96 A CB 0.512 19.724 19.000 0.353 0.000 1.153 96 A HN 0.668 nan 8.150 nan 0.000 0.527 97 S N 2.286 118.060 115.700 0.124 0.000 2.433 97 S HA 0.409 4.898 4.470 0.033 0.000 0.310 97 S C -0.202 174.446 174.600 0.080 0.000 1.097 97 S CA -0.409 57.845 58.200 0.090 0.000 1.103 97 S CB 0.855 64.102 63.200 0.079 0.000 0.992 97 S HN 0.698 nan 8.310 nan 0.000 0.469 98 L N 2.982 124.243 121.223 0.063 0.000 2.410 98 L HA 0.186 4.546 4.340 0.033 0.000 0.273 98 L C 0.729 177.654 176.870 0.092 0.000 1.152 98 L CA 0.174 55.045 54.840 0.052 0.000 0.855 98 L CB 0.846 42.922 42.059 0.030 0.000 1.129 98 L HN 0.721 nan 8.230 nan 0.000 0.463 99 D N 2.562 123.054 120.400 0.153 0.000 2.323 99 D HA 0.057 4.716 4.640 0.033 0.000 0.218 99 D C 0.503 176.937 176.300 0.222 0.000 0.973 99 D CA 0.239 54.347 54.000 0.179 0.000 0.890 99 D CB 0.253 41.173 40.800 0.199 0.000 1.011 99 D HN 0.287 nan 8.370 nan 0.000 0.499 100 F N 0.000 119.940 119.950 -0.016 0.000 2.286 100 F HA 0.000 4.550 4.527 0.039 0.000 0.279 100 F CA 0.000 57.990 58.000 -0.016 0.000 1.383 100 F CB 0.000 38.985 39.000 -0.026 0.000 1.145 100 F HN 0.000 nan 8.300 nan 0.000 0.574