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 2v63_1_K DATA FIRST_RESID 2 DATA SEQUENCE MVWTPVNNKM FETFSYLPPL TDEQIAAQVD YIVANGWIPC LEFAEADKAY DATA SEQUENCE VSNESAIRFG SVSCLYYDNR YWTMWKLPMF GCRDPMQVLR EIVACTKAFP DATA SEQUENCE DAYVRLVAFD NQKQVQIMGF LVQRPKTARD FQPANKRSV 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 M HA 0.000 nan 4.480 nan 0.000 0.227 2 M C 0.000 176.364 176.300 0.106 0.000 1.140 2 M CA 0.000 55.345 55.300 0.076 0.000 0.988 2 M CB 0.000 32.653 32.600 0.089 0.000 1.302 3 V N 1.692 121.662 119.914 0.093 0.000 2.398 3 V HA 0.365 4.485 4.120 0.000 0.000 0.286 3 V C -0.434 175.753 176.094 0.155 0.000 1.026 3 V CA -0.542 61.828 62.300 0.118 0.000 0.868 3 V CB 1.925 33.789 31.823 0.067 0.000 0.982 3 V HN 0.858 nan 8.190 nan 0.000 0.443 4 W N 4.341 125.652 121.300 0.019 0.000 2.368 4 W HA 0.128 4.788 4.660 0.000 0.000 0.316 4 W C 0.504 177.032 176.519 0.014 0.000 1.375 4 W CA 0.142 57.501 57.345 0.024 0.000 1.261 4 W CB 1.140 30.624 29.460 0.040 0.000 1.298 4 W HN 0.591 nan 8.180 nan 0.000 0.539 5 T N 8.050 122.403 114.554 -0.334 0.000 2.851 5 T HA 0.122 4.472 4.350 0.000 0.000 0.298 5 T C -1.041 173.583 174.700 -0.127 0.000 0.977 5 T CA -1.296 60.685 62.100 -0.198 0.000 1.126 5 T CB 1.276 70.008 68.868 -0.227 0.000 0.916 5 T HN 0.378 nan 8.240 nan 0.000 0.529 6 P HA 0.158 nan 4.420 nan 0.000 0.251 6 P C -0.179 177.108 177.300 -0.022 0.000 1.223 6 P CA 0.049 63.159 63.100 0.017 0.000 0.796 6 P CB 0.245 31.967 31.700 0.037 0.000 1.068 7 V N 1.369 121.250 119.914 -0.054 0.000 2.407 7 V HA 0.210 4.330 4.120 0.000 0.000 0.278 7 V C 0.458 176.508 176.094 -0.074 0.000 1.037 7 V CA -0.579 61.688 62.300 -0.055 0.000 0.900 7 V CB -0.310 31.481 31.823 -0.054 0.000 0.983 7 V HN 0.158 nan 8.190 nan 0.000 0.459 8 N N 3.666 122.333 118.700 -0.055 0.000 2.714 8 N HA -0.238 4.503 4.740 0.000 0.000 0.252 8 N C 0.356 175.835 175.510 -0.051 0.000 1.014 8 N CA 0.890 53.912 53.050 -0.048 0.000 0.735 8 N CB -0.815 37.633 38.487 -0.065 0.000 0.924 8 N HN 0.875 nan 8.380 nan 0.000 0.540 9 N N 0.092 118.767 118.700 -0.041 0.000 2.553 9 N HA 0.050 4.790 4.740 0.000 0.000 0.298 9 N C -0.808 174.718 175.510 0.026 0.000 1.596 9 N CA -0.379 52.645 53.050 -0.043 0.000 0.910 9 N CB 0.381 38.788 38.487 -0.133 0.000 1.336 9 N HN 0.152 nan 8.380 nan 0.000 0.497 10 K N 0.863 121.295 120.400 0.054 0.000 2.355 10 K HA 0.158 4.478 4.320 0.000 0.000 0.270 10 K C 0.193 176.893 176.600 0.167 0.000 1.003 10 K CA 0.205 56.512 56.287 0.033 0.000 0.957 10 K CB 0.932 33.355 32.500 -0.129 0.000 0.939 10 K HN 0.166 nan 8.250 nan 0.000 0.482 11 M N 1.356 121.039 119.600 0.139 0.000 2.849 11 M HA 0.355 4.835 4.480 0.000 0.000 0.299 11 M C -0.183 176.240 176.300 0.205 0.000 1.223 11 M CA -0.471 54.938 55.300 0.182 0.000 0.856 11 M CB 0.572 33.258 32.600 0.143 0.000 1.680 11 M HN 0.522 nan 8.290 nan 0.000 0.506 12 F N 0.647 120.700 119.950 0.172 0.000 2.677 12 F HA 0.204 4.731 4.527 0.000 0.000 0.388 12 F C 0.397 176.238 175.800 0.067 0.000 1.400 12 F CA -0.003 58.069 58.000 0.121 0.000 1.162 12 F CB 0.443 39.509 39.000 0.110 0.000 1.135 12 F HN 0.552 nan 8.300 nan 0.000 0.516 13 E N -0.882 119.406 120.200 0.146 0.000 3.365 13 E HA -0.258 4.092 4.350 0.000 0.000 0.286 13 E C 0.034 176.687 176.600 0.089 0.000 1.466 13 E CA 1.254 57.697 56.400 0.071 0.000 1.995 13 E CB -1.081 28.599 29.700 -0.035 0.000 1.981 13 E HN 0.177 nan 8.360 nan 0.000 0.495 14 T N 1.099 115.623 114.554 -0.050 0.000 2.831 14 T HA 0.220 4.570 4.350 0.000 0.000 0.291 14 T C 0.915 175.515 174.700 -0.167 0.000 0.981 14 T CA 1.252 63.200 62.100 -0.254 0.000 1.174 14 T CB -0.581 67.980 68.868 -0.510 0.000 0.929 14 T HN 0.444 nan 8.240 nan 0.000 0.532 15 F N 0.079 120.103 119.950 0.123 0.000 2.544 15 F HA -0.315 4.212 4.527 0.000 0.000 0.389 15 F C 2.041 177.931 175.800 0.150 0.000 0.588 15 F CA 0.418 58.472 58.000 0.090 0.000 1.461 15 F CB -2.173 36.810 39.000 -0.029 0.000 1.995 15 F HN 0.665 nan 8.300 nan 0.000 0.282 16 S N -0.747 115.172 115.700 0.366 0.000 2.507 16 S HA -0.113 4.357 4.470 0.000 0.000 0.235 16 S C 0.976 175.704 174.600 0.214 0.000 0.988 16 S CA 1.190 59.563 58.200 0.289 0.000 0.944 16 S CB -0.411 62.961 63.200 0.286 0.000 0.762 16 S HN 0.533 nan 8.310 nan 0.000 0.526 17 Y N 1.358 121.778 120.300 0.199 0.000 2.466 17 Y HA 0.492 5.042 4.550 0.000 0.000 0.272 17 Y C 0.913 176.913 175.900 0.167 0.000 1.169 17 Y CA -0.621 57.599 58.100 0.199 0.000 1.285 17 Y CB -0.061 38.495 38.460 0.162 0.000 1.078 17 Y HN 0.220 nan 8.280 nan 0.000 0.523 18 L N 0.470 121.850 121.223 0.261 0.000 2.400 18 L HA 0.385 4.725 4.340 0.000 0.000 0.264 18 L C -1.989 174.941 176.870 0.100 0.000 1.061 18 L CA -2.268 52.663 54.840 0.150 0.000 0.799 18 L CB 0.298 42.410 42.059 0.088 0.000 1.240 18 L HN -0.152 nan 8.230 nan 0.000 0.461 19 P HA 0.110 nan 4.420 nan 0.000 0.268 19 P C -2.474 174.838 177.300 0.021 0.000 1.208 19 P CA -0.764 62.358 63.100 0.037 0.000 0.777 19 P CB -0.401 31.307 31.700 0.013 0.000 0.875 20 P HA 0.012 nan 4.420 nan 0.000 0.264 20 P C -0.304 176.984 177.300 -0.020 0.000 1.183 20 P CA 0.386 63.498 63.100 0.019 0.000 0.763 20 P CB 0.211 31.927 31.700 0.027 0.000 0.807 21 L N 2.503 123.702 121.223 -0.040 0.000 2.455 21 L HA 0.109 4.449 4.340 0.000 0.000 0.272 21 L C 1.466 178.306 176.870 -0.051 0.000 1.174 21 L CA -0.157 54.627 54.840 -0.092 0.000 0.869 21 L CB -0.175 41.791 42.059 -0.154 0.000 1.130 21 L HN 0.477 nan 8.230 nan 0.000 0.474 22 T N -1.913 112.605 114.554 -0.060 0.000 2.788 22 T HA 0.056 4.406 4.350 0.000 0.000 0.287 22 T C 0.840 175.523 174.700 -0.029 0.000 1.007 22 T CA -0.795 61.283 62.100 -0.037 0.000 1.005 22 T CB 1.072 69.917 68.868 -0.039 0.000 1.012 22 T HN 0.501 nan 8.240 nan 0.000 0.530 23 D N -0.056 120.336 120.400 -0.014 0.000 2.149 23 D HA -0.113 4.527 4.640 0.000 0.000 0.198 23 D C 1.857 178.154 176.300 -0.005 0.000 0.990 23 D CA 1.429 55.428 54.000 -0.002 0.000 0.839 23 D CB -0.231 40.568 40.800 -0.001 0.000 0.948 23 D HN 0.879 nan 8.370 nan 0.000 0.460 24 E N 0.401 120.590 120.200 -0.018 0.000 2.077 24 E HA -0.194 4.156 4.350 0.000 0.000 0.193 24 E C 1.948 178.524 176.600 -0.039 0.000 0.989 24 E CA 0.899 57.285 56.400 -0.022 0.000 0.800 24 E CB 0.121 29.804 29.700 -0.027 0.000 0.746 24 E HN 0.306 nan 8.360 nan 0.000 0.452 25 Q N 0.017 119.776 119.800 -0.069 0.000 2.119 25 Q HA -0.119 4.221 4.340 0.000 0.000 0.201 25 Q C 2.298 178.221 176.000 -0.128 0.000 0.972 25 Q CA 1.213 56.940 55.803 -0.126 0.000 0.847 25 Q CB 0.004 28.636 28.738 -0.177 0.000 0.903 25 Q HN 0.402 nan 8.270 nan 0.000 0.433 26 I N 0.587 121.121 120.570 -0.061 0.000 2.179 26 I HA -0.281 3.889 4.170 0.000 0.000 0.242 26 I C 2.430 178.602 176.117 0.091 0.000 1.088 26 I CA 0.962 62.288 61.300 0.043 0.000 1.357 26 I CB -0.410 37.663 38.000 0.121 0.000 1.051 26 I HN 0.157 nan 8.210 nan 0.000 0.409 27 A N 0.787 123.638 122.820 0.052 0.000 1.908 27 A HA -0.228 4.092 4.320 0.000 0.000 0.218 27 A C 2.533 180.153 177.584 0.060 0.000 1.181 27 A CA 2.067 54.139 52.037 0.057 0.000 0.627 27 A CB -0.885 18.133 19.000 0.031 0.000 0.818 27 A HN 0.453 nan 8.150 nan 0.000 0.445 28 A N -1.257 121.577 122.820 0.024 0.000 1.902 28 A HA -0.170 4.150 4.320 0.000 0.000 0.217 28 A C 2.112 179.740 177.584 0.072 0.000 1.181 28 A CA 1.634 53.684 52.037 0.022 0.000 0.623 28 A CB -0.447 18.530 19.000 -0.039 0.000 0.818 28 A HN 0.504 nan 8.150 nan 0.000 0.443 29 Q N -0.214 119.626 119.800 0.067 0.000 2.084 29 Q HA -0.105 4.235 4.340 0.000 0.000 0.202 29 Q C 2.318 178.508 176.000 0.317 0.000 0.978 29 Q CA 1.598 57.518 55.803 0.194 0.000 0.844 29 Q CB -0.845 27.986 28.738 0.155 0.000 0.898 29 Q HN 0.495 nan 8.270 nan 0.000 0.426 30 V N 1.861 121.926 119.914 0.251 0.000 2.407 30 V HA -0.222 3.898 4.120 0.000 0.000 0.248 30 V C 1.730 177.921 176.094 0.162 0.000 1.055 30 V CA 1.874 64.297 62.300 0.205 0.000 1.049 30 V CB -0.542 31.370 31.823 0.150 0.000 0.662 30 V HN 0.228 nan 8.190 nan 0.000 0.455 31 D N -0.948 119.536 120.400 0.140 0.000 2.149 31 D HA -0.205 4.435 4.640 0.000 0.000 0.198 31 D C 1.940 178.316 176.300 0.127 0.000 0.990 31 D CA 1.441 55.505 54.000 0.106 0.000 0.839 31 D CB -0.272 40.580 40.800 0.087 0.000 0.948 31 D HN 0.543 nan 8.370 nan 0.000 0.460 32 Y N 1.330 121.661 120.300 0.052 0.000 2.181 32 Y HA -0.151 4.399 4.550 0.000 0.000 0.288 32 Y C 2.239 178.151 175.900 0.020 0.000 1.146 32 Y CA 1.012 59.137 58.100 0.043 0.000 1.164 32 Y CB -0.427 38.107 38.460 0.123 0.000 0.982 32 Y HN -0.085 nan 8.280 nan 0.000 0.515 33 I N -1.282 119.398 120.570 0.183 0.000 2.118 33 I HA -0.363 3.807 4.170 0.000 0.000 0.241 33 I C 2.248 178.328 176.117 -0.063 0.000 1.070 33 I CA 1.580 62.981 61.300 0.169 0.000 1.327 33 I CB -0.695 37.461 38.000 0.260 0.000 1.034 33 I HN 0.040 nan 8.210 nan 0.000 0.405 34 V N 0.897 120.795 119.914 -0.027 0.000 2.358 34 V HA -0.270 3.850 4.120 0.000 0.000 0.246 34 V C 2.684 178.686 176.094 -0.154 0.000 1.047 34 V CA 1.906 64.172 62.300 -0.056 0.000 1.035 34 V CB -0.987 30.834 31.823 -0.002 0.000 0.658 34 V HN 0.510 nan 8.190 nan 0.000 0.452 35 A N 0.063 122.768 122.820 -0.191 0.000 1.978 35 A HA -0.212 4.108 4.320 0.000 0.000 0.220 35 A C 1.967 179.306 177.584 -0.408 0.000 1.170 35 A CA 1.907 53.801 52.037 -0.238 0.000 0.636 35 A CB -0.522 18.368 19.000 -0.184 0.000 0.810 35 A HN 0.624 nan 8.150 nan 0.000 0.448 36 N N -1.063 117.211 118.700 -0.710 0.000 2.336 36 N HA 0.104 4.844 4.740 0.000 0.000 0.189 36 N C 1.010 176.000 175.510 -0.867 0.000 1.113 36 N CA 0.850 53.259 53.050 -1.070 0.000 0.858 36 N CB 0.340 37.472 38.487 -2.257 0.000 0.970 36 N HN 0.602 nan 8.380 nan 0.000 0.471 37 G N 0.851 109.361 108.800 -0.483 0.000 2.176 37 G HA2 -0.207 3.753 3.960 0.000 0.000 0.252 37 G HA3 -0.207 3.753 3.960 0.000 0.000 0.252 37 G C -0.220 174.658 174.900 -0.036 0.000 1.024 37 G CA -0.165 44.814 45.100 -0.202 0.000 0.755 37 G HN 0.212 nan 8.290 nan 0.000 0.507 38 W N -0.621 120.677 121.300 -0.003 0.000 2.183 38 W HA 0.669 5.329 4.660 0.000 0.000 0.348 38 W C 0.797 177.344 176.519 0.046 0.000 1.257 38 W CA -1.577 55.783 57.345 0.026 0.000 1.324 38 W CB 0.260 29.718 29.460 -0.003 0.000 1.144 38 W HN 0.055 nan 8.180 nan 0.000 0.622 39 I N 4.163 124.932 120.570 0.332 0.000 2.297 39 I HA 0.143 4.313 4.170 0.000 0.000 0.291 39 I C -1.953 174.239 176.117 0.125 0.000 1.033 39 I CA -1.917 59.506 61.300 0.205 0.000 1.253 39 I CB 0.725 38.867 38.000 0.236 0.000 1.396 39 I HN -0.186 nan 8.210 nan 0.000 0.476 40 P HA 0.184 nan 4.420 nan 0.000 0.275 40 P C -0.789 176.512 177.300 0.002 0.000 1.228 40 P CA -0.405 62.705 63.100 0.016 0.000 0.786 40 P CB 1.139 32.863 31.700 0.040 0.000 0.927 41 C N 3.206 122.490 119.300 -0.026 0.000 3.170 41 C HA 0.610 5.070 4.460 0.000 0.000 0.319 41 C C -1.454 173.561 174.990 0.042 0.000 1.260 41 C CA -0.527 58.525 59.018 0.057 0.000 1.374 41 C CB 0.447 28.303 27.740 0.193 0.000 1.739 41 C HN 0.457 nan 8.230 nan 0.000 0.479 42 L N 3.577 124.898 121.223 0.162 0.000 2.334 42 L HA 0.685 5.025 4.340 0.000 0.000 0.276 42 L C -0.232 176.813 176.870 0.292 0.000 1.014 42 L CA -0.160 54.783 54.840 0.171 0.000 0.815 42 L CB 1.722 43.880 42.059 0.164 0.000 1.268 42 L HN 0.669 nan 8.230 nan 0.000 0.428 43 E N 2.336 122.697 120.200 0.269 0.000 2.317 43 E HA 0.629 4.979 4.350 0.000 0.000 0.270 43 E C -1.571 175.346 176.600 0.528 0.000 0.885 43 E CA -0.644 55.968 56.400 0.352 0.000 0.760 43 E CB 2.902 32.758 29.700 0.261 0.000 1.227 43 E HN 0.375 nan 8.360 nan 0.000 0.434 44 F N -0.463 119.652 119.950 0.275 0.000 2.643 44 F HA 0.921 5.448 4.527 0.000 0.000 0.314 44 F C -1.370 174.245 175.800 -0.309 0.000 1.096 44 F CA -1.072 56.945 58.000 0.028 0.000 0.953 44 F CB 1.462 40.377 39.000 -0.141 0.000 1.345 44 F HN 0.486 nan 8.300 nan 0.000 0.468 45 A N 1.222 123.723 122.820 -0.531 0.000 2.547 45 A HA 0.566 4.886 4.320 0.000 0.000 0.297 45 A C -1.050 176.334 177.584 -0.333 0.000 1.056 45 A CA -0.777 50.820 52.037 -0.735 0.000 0.688 45 A CB 1.254 19.292 19.000 -1.603 0.000 1.282 45 A HN 1.026 nan 8.150 nan 0.000 0.400 46 E N 1.504 121.591 120.200 -0.189 0.000 2.408 46 E HA 0.456 4.806 4.350 0.000 0.000 0.259 46 E C 1.122 177.721 176.600 -0.001 0.000 1.110 46 E CA -0.057 56.319 56.400 -0.040 0.000 0.929 46 E CB 0.893 30.592 29.700 -0.003 0.000 0.971 46 E HN 0.901 nan 8.360 nan 0.000 0.438 47 A N 2.779 125.676 122.820 0.127 0.000 1.917 47 A HA -0.259 4.062 4.320 0.000 0.000 0.219 47 A C 1.570 179.230 177.584 0.126 0.000 1.182 47 A CA 2.035 54.225 52.037 0.255 0.000 0.633 47 A CB -0.701 18.457 19.000 0.263 0.000 0.819 47 A HN 0.755 nan 8.150 nan 0.000 0.448 48 D N -0.602 119.843 120.400 0.074 0.000 2.350 48 D HA -0.033 4.607 4.640 0.000 0.000 0.216 48 D C 1.114 177.426 176.300 0.019 0.000 0.968 48 D CA 0.820 54.856 54.000 0.060 0.000 0.894 48 D CB 0.052 40.882 40.800 0.049 0.000 0.909 48 D HN 0.353 nan 8.370 nan 0.000 0.520 49 K N -0.268 120.097 120.400 -0.059 0.000 2.414 49 K HA 0.347 4.667 4.320 0.000 0.000 0.204 49 K C 1.087 177.558 176.600 -0.216 0.000 1.026 49 K CA -0.096 56.124 56.287 -0.111 0.000 1.108 49 K CB 1.419 33.825 32.500 -0.157 0.000 0.855 49 K HN -0.038 nan 8.250 nan 0.000 0.517 50 A N 0.135 122.802 122.820 -0.256 0.000 1.911 50 A HA 0.094 4.414 4.320 0.000 0.000 0.212 50 A C 0.394 177.847 177.584 -0.219 0.000 1.189 50 A CA 0.746 52.533 52.037 -0.417 0.000 0.639 50 A CB -0.040 18.413 19.000 -0.911 0.000 0.839 50 A HN 0.167 nan 8.150 nan 0.000 0.449 51 Y N -1.383 118.897 120.300 -0.034 0.000 2.420 51 Y HA 0.473 5.023 4.550 0.000 0.000 0.334 51 Y C 0.528 176.404 175.900 -0.041 0.000 1.094 51 Y CA -1.052 56.992 58.100 -0.093 0.000 1.126 51 Y CB 1.203 39.581 38.460 -0.137 0.000 1.217 51 Y HN -0.100 nan 8.280 nan 0.000 0.462 52 V N 3.098 123.064 119.914 0.085 0.000 2.814 52 V HA 0.094 4.214 4.120 0.000 0.000 0.307 52 V C 0.174 176.313 176.094 0.075 0.000 1.089 52 V CA 0.750 63.066 62.300 0.028 0.000 1.212 52 V CB 0.302 32.042 31.823 -0.138 0.000 0.912 52 V HN 0.927 nan 8.190 nan 0.000 0.497 53 S N 3.528 119.295 115.700 0.111 0.000 2.705 53 S HA 0.526 4.996 4.470 0.000 0.000 0.280 53 S C -0.180 174.513 174.600 0.156 0.000 1.174 53 S CA -0.877 57.394 58.200 0.117 0.000 0.823 53 S CB 1.899 65.152 63.200 0.090 0.000 1.162 53 S HN 0.550 nan 8.310 nan 0.000 0.487 54 N N 0.595 119.366 118.700 0.118 0.000 2.177 54 N HA 0.087 4.827 4.740 0.000 0.000 0.218 54 N C 1.318 176.844 175.510 0.026 0.000 1.182 54 N CA 0.320 53.431 53.050 0.102 0.000 0.882 54 N CB 0.238 38.770 38.487 0.075 0.000 1.052 54 N HN 0.815 nan 8.380 nan 0.000 0.519 55 E N 0.823 121.041 120.200 0.030 0.000 2.118 55 E HA -0.109 4.241 4.350 0.000 0.000 0.195 55 E C 0.961 177.501 176.600 -0.100 0.000 0.992 55 E CA 1.177 57.565 56.400 -0.020 0.000 0.804 55 E CB -0.357 29.347 29.700 0.007 0.000 0.741 55 E HN -0.037 nan 8.360 nan 0.000 0.458 56 S N 1.165 116.804 115.700 -0.102 0.000 2.447 56 S HA 0.056 4.526 4.470 0.000 0.000 0.233 56 S C 1.987 176.101 174.600 -0.810 0.000 1.006 56 S CA 0.805 58.838 58.200 -0.278 0.000 0.957 56 S CB -0.219 62.928 63.200 -0.087 0.000 0.773 56 S HN 0.550 nan 8.310 nan 0.000 0.507 57 A N 1.207 123.517 122.820 -0.849 0.000 2.178 57 A HA 0.021 4.341 4.320 0.000 0.000 0.218 57 A C 1.874 179.103 177.584 -0.591 0.000 1.157 57 A CA 0.624 51.979 52.037 -1.137 0.000 0.689 57 A CB -0.677 18.039 19.000 -0.473 0.000 0.787 57 A HN 0.558 nan 8.150 nan 0.000 0.465 58 I N -0.852 119.500 120.570 -0.364 0.000 2.423 58 I HA -0.235 3.935 4.170 0.000 0.000 0.254 58 I C 2.101 178.132 176.117 -0.143 0.000 1.151 58 I CA 1.164 62.354 61.300 -0.183 0.000 1.421 58 I CB -0.048 37.883 38.000 -0.117 0.000 1.079 58 I HN 0.305 nan 8.210 nan 0.000 0.431 59 R N -0.368 120.007 120.500 -0.208 0.000 2.310 59 R HA 0.157 4.497 4.340 0.000 0.000 0.202 59 R C 0.124 176.540 176.300 0.193 0.000 0.933 59 R CA -0.025 56.063 56.100 -0.020 0.000 1.054 59 R CB 0.045 30.351 30.300 0.009 0.000 0.985 59 R HN 0.252 nan 8.270 nan 0.000 0.489 60 F N -0.367 119.524 119.950 -0.099 0.000 2.399 60 F HA 0.343 4.870 4.527 0.000 0.000 0.328 60 F C 1.627 177.382 175.800 -0.074 0.000 1.084 60 F CA -1.327 56.606 58.000 -0.111 0.000 1.053 60 F CB 1.065 39.972 39.000 -0.155 0.000 1.209 60 F HN -0.000 nan 8.300 nan 0.000 0.502 61 G N 0.093 108.957 108.800 0.107 0.000 2.514 61 G HA2 0.026 3.986 3.960 0.000 0.000 0.245 61 G HA3 0.026 3.986 3.960 0.000 0.000 0.245 61 G C -0.221 174.707 174.900 0.048 0.000 1.488 61 G CA -0.511 44.615 45.100 0.043 0.000 1.063 61 G HN 0.518 nan 8.290 nan 0.000 0.557 62 S N 0.497 116.202 115.700 0.009 0.000 3.811 62 S HA 0.253 4.723 4.470 0.000 0.000 0.205 62 S C 0.677 175.266 174.600 -0.018 0.000 1.445 62 S CA -0.115 58.090 58.200 0.009 0.000 1.097 62 S CB -0.150 63.051 63.200 0.002 0.000 1.350 62 S HN 0.881 nan 8.310 nan 0.000 0.471 63 V N -1.144 118.748 119.914 -0.036 0.000 3.017 63 V HA 0.281 4.401 4.120 0.000 0.000 0.354 63 V C 1.189 177.228 176.094 -0.091 0.000 1.389 63 V CA -0.063 62.164 62.300 -0.121 0.000 1.163 63 V CB -0.240 31.424 31.823 -0.266 0.000 1.178 63 V HN 0.532 nan 8.190 nan 0.000 0.547 64 S N -1.164 114.575 115.700 0.066 0.000 2.527 64 S HA 0.043 4.513 4.470 0.000 0.000 0.222 64 S C 0.914 175.533 174.600 0.032 0.000 0.985 64 S CA 0.317 58.610 58.200 0.156 0.000 0.921 64 S CB -0.877 62.424 63.200 0.169 0.000 0.772 64 S HN 0.621 nan 8.310 nan 0.000 0.529 65 C N 2.508 121.805 119.300 -0.005 0.000 2.419 65 C HA 0.158 4.618 4.460 0.000 0.000 0.398 65 C C 1.477 176.436 174.990 -0.053 0.000 1.498 65 C CA -0.024 58.977 59.018 -0.028 0.000 1.494 65 C CB -1.990 25.743 27.740 -0.011 0.000 2.485 65 C HN 0.814 nan 8.230 nan 0.000 0.608 66 L N 2.128 123.280 121.223 -0.119 0.000 4.001 66 L HA -0.245 4.095 4.340 0.000 0.000 0.413 66 L C -0.040 176.702 176.870 -0.214 0.000 1.185 66 L CA 0.471 55.237 54.840 -0.123 0.000 0.963 66 L CB -1.587 40.485 42.059 0.022 0.000 1.976 66 L HN 0.832 nan 8.230 nan 0.000 0.939 67 Y N 0.137 120.158 120.300 -0.464 0.000 2.331 67 Y HA 0.590 5.140 4.550 0.000 0.000 0.338 67 Y C -0.214 175.310 175.900 -0.627 0.000 0.992 67 Y CA -0.541 57.376 58.100 -0.306 0.000 1.121 67 Y CB 0.739 39.216 38.460 0.028 0.000 1.184 67 Y HN 0.011 nan 8.280 nan 0.000 0.469 68 Y N 3.392 123.389 120.300 -0.504 0.000 2.504 68 Y HA 0.307 4.857 4.550 0.000 0.000 0.344 68 Y C -0.394 175.202 175.900 -0.506 0.000 1.023 68 Y CA -1.469 56.439 58.100 -0.320 0.000 1.020 68 Y CB 1.300 39.667 38.460 -0.154 0.000 1.282 68 Y HN 0.533 nan 8.280 nan 0.000 0.454 69 D N 1.823 122.190 120.400 -0.055 0.000 2.354 69 D HA 0.122 4.762 4.640 0.000 0.000 0.247 69 D C -0.008 176.319 176.300 0.045 0.000 1.138 69 D CA 0.265 54.265 54.000 0.001 0.000 0.958 69 D CB 0.652 41.519 40.800 0.111 0.000 1.144 69 D HN 0.690 nan 8.370 nan 0.000 0.458 70 N N 0.203 118.950 118.700 0.079 0.000 2.850 70 N HA -0.197 4.543 4.740 0.000 0.000 0.249 70 N C 0.912 176.519 175.510 0.161 0.000 1.060 70 N CA 0.581 53.715 53.050 0.140 0.000 0.825 70 N CB -0.872 37.688 38.487 0.122 0.000 1.132 70 N HN 0.470 nan 8.380 nan 0.000 0.564 71 R N -0.682 119.824 120.500 0.009 0.000 2.075 71 R HA 0.027 4.367 4.340 0.000 0.000 0.226 71 R C 0.099 176.332 176.300 -0.112 0.000 1.114 71 R CA 0.846 56.864 56.100 -0.136 0.000 0.972 71 R CB -0.056 30.073 30.300 -0.284 0.000 0.869 71 R HN 0.184 nan 8.270 nan 0.000 0.437 72 Y N -0.149 120.196 120.300 0.075 0.000 2.442 72 Y HA -0.063 4.487 4.550 0.000 0.000 0.330 72 Y C 0.362 176.444 175.900 0.305 0.000 1.129 72 Y CA -0.309 57.856 58.100 0.108 0.000 1.365 72 Y CB 0.233 38.731 38.460 0.064 0.000 1.233 72 Y HN -0.010 nan 8.280 nan 0.000 0.529 73 W N 0.499 121.846 121.300 0.079 0.000 2.848 73 W HA 0.496 5.156 4.660 0.000 0.000 0.396 73 W C -0.350 176.077 176.519 -0.153 0.000 1.553 73 W CA -1.287 56.017 57.345 -0.068 0.000 1.488 73 W CB 0.301 29.710 29.460 -0.085 0.000 1.732 73 W HN 0.134 nan 8.180 nan 0.000 0.681 74 T N 2.308 116.744 114.554 -0.197 0.000 2.799 74 T HA 0.334 4.684 4.350 0.000 0.000 0.286 74 T C -0.020 174.477 174.700 -0.338 0.000 0.973 74 T CA -0.592 61.242 62.100 -0.444 0.000 1.035 74 T CB 0.633 68.948 68.868 -0.921 0.000 0.932 74 T HN 0.205 nan 8.240 nan 0.000 0.469 75 M N 4.148 123.712 119.600 -0.061 0.000 2.219 75 M HA 0.180 4.660 4.480 0.000 0.000 0.353 75 M C -0.419 176.086 176.300 0.342 0.000 1.304 75 M CA -0.419 54.964 55.300 0.139 0.000 1.115 75 M CB 0.514 33.176 32.600 0.103 0.000 1.664 75 M HN 0.691 nan 8.290 nan 0.000 0.459 76 W N 8.643 130.130 121.300 0.312 0.000 2.387 76 W HA 0.184 4.844 4.660 0.000 0.000 0.310 76 W C -0.081 176.552 176.519 0.190 0.000 1.181 76 W CA -0.211 57.343 57.345 0.348 0.000 1.333 76 W CB 0.472 30.106 29.460 0.290 0.000 1.286 76 W HN 0.897 nan 8.180 nan 0.000 0.455 77 K N 1.968 122.140 120.400 -0.380 0.000 1.699 77 K HA -0.307 4.013 4.320 0.000 0.000 0.127 77 K C -0.296 176.259 176.600 -0.076 0.000 1.157 77 K CA 1.505 57.600 56.287 -0.320 0.000 0.341 77 K CB -1.360 30.873 32.500 -0.445 0.000 0.645 77 K HN 0.535 nan 8.250 nan 0.000 0.848 78 L N 1.130 122.331 121.223 -0.037 0.000 2.350 78 L HA 0.482 4.822 4.340 0.000 0.000 0.260 78 L C -2.423 174.413 176.870 -0.057 0.000 1.015 78 L CA -2.340 52.503 54.840 0.005 0.000 0.821 78 L CB 1.841 43.937 42.059 0.061 0.000 1.370 78 L HN 0.324 nan 8.230 nan 0.000 0.416 79 P HA 0.089 nan 4.420 nan 0.000 0.267 79 P C -0.626 176.318 177.300 -0.594 0.000 1.200 79 P CA 0.208 63.069 63.100 -0.398 0.000 0.772 79 P CB 0.335 31.622 31.700 -0.688 0.000 0.855 80 M N 2.523 121.935 119.600 -0.313 0.000 3.586 80 M HA 0.205 4.685 4.480 0.000 0.000 0.225 80 M C -0.474 175.763 176.300 -0.104 0.000 1.428 80 M CA -0.194 55.022 55.300 -0.140 0.000 1.613 80 M CB -0.875 31.720 32.600 -0.009 0.000 1.063 80 M HN 0.175 nan 8.290 nan 0.000 0.593 81 F N 0.916 120.921 119.950 0.091 0.000 2.572 81 F HA 0.273 4.800 4.527 0.000 0.000 0.370 81 F C 1.622 177.461 175.800 0.063 0.000 1.103 81 F CA 1.008 59.054 58.000 0.078 0.000 1.286 81 F CB -0.016 39.018 39.000 0.056 0.000 1.105 81 F HN 0.774 nan 8.300 nan 0.000 0.583 82 G N 1.011 109.955 108.800 0.240 0.000 2.184 82 G HA2 -0.332 3.628 3.960 0.000 0.000 0.264 82 G HA3 -0.332 3.628 3.960 0.000 0.000 0.264 82 G C 0.214 175.175 174.900 0.101 0.000 0.975 82 G CA -0.188 44.999 45.100 0.145 0.000 0.642 82 G HN 0.948 nan 8.290 nan 0.000 0.536 83 C N 1.037 120.395 119.300 0.096 0.000 2.627 83 C HA 0.676 5.136 4.460 0.000 0.000 0.404 83 C C 1.631 176.654 174.990 0.056 0.000 1.340 83 C CA 0.100 59.159 59.018 0.069 0.000 1.758 83 C CB -0.405 27.372 27.740 0.062 0.000 2.501 83 C HN 0.499 nan 8.230 nan 0.000 0.588 84 R N 2.173 122.698 120.500 0.043 0.000 2.565 84 R HA 0.214 4.554 4.340 0.000 0.000 0.347 84 R C -0.778 175.537 176.300 0.026 0.000 1.010 84 R CA -0.162 55.954 56.100 0.027 0.000 1.126 84 R CB 0.215 30.526 30.300 0.020 0.000 1.331 84 R HN 0.693 nan 8.270 nan 0.000 0.552 85 D N 0.494 120.915 120.400 0.034 0.000 2.453 85 D HA 0.216 4.856 4.640 0.000 0.000 0.238 85 D C -1.956 174.368 176.300 0.040 0.000 1.088 85 D CA -2.527 51.493 54.000 0.034 0.000 0.854 85 D CB 1.979 42.799 40.800 0.034 0.000 1.076 85 D HN -0.210 nan 8.370 nan 0.000 0.533 86 P HA -0.115 nan 4.420 nan 0.000 0.218 86 P C 1.637 178.965 177.300 0.046 0.000 1.149 86 P CA 0.897 64.026 63.100 0.048 0.000 0.817 86 P CB 0.150 31.878 31.700 0.047 0.000 0.785 87 M N -0.902 118.721 119.600 0.039 0.000 2.213 87 M HA -0.143 4.338 4.480 0.000 0.000 0.263 87 M C 2.080 178.404 176.300 0.040 0.000 1.062 87 M CA 1.589 56.911 55.300 0.035 0.000 1.105 87 M CB -1.682 30.936 32.600 0.029 0.000 1.385 87 M HN 0.121 nan 8.290 nan 0.000 0.417 88 Q N -0.319 119.508 119.800 0.045 0.000 2.084 88 Q HA -0.121 4.219 4.340 0.000 0.000 0.202 88 Q C 2.212 178.249 176.000 0.061 0.000 0.978 88 Q CA 1.454 57.289 55.803 0.053 0.000 0.844 88 Q CB -0.052 28.719 28.738 0.055 0.000 0.898 88 Q HN 0.366 nan 8.270 nan 0.000 0.426 89 V N 1.156 121.105 119.914 0.058 0.000 2.295 89 V HA -0.273 3.847 4.120 0.000 0.000 0.246 89 V C 2.249 178.371 176.094 0.046 0.000 1.049 89 V CA 1.526 63.861 62.300 0.059 0.000 1.024 89 V CB -0.590 31.269 31.823 0.061 0.000 0.648 89 V HN 0.347 nan 8.190 nan 0.000 0.447 90 L N -0.579 120.670 121.223 0.043 0.000 2.046 90 L HA -0.181 4.159 4.340 0.000 0.000 0.208 90 L C 2.821 179.701 176.870 0.017 0.000 1.077 90 L CA 1.653 56.511 54.840 0.030 0.000 0.747 90 L CB -0.631 41.447 42.059 0.032 0.000 0.896 90 L HN 0.239 nan 8.230 nan 0.000 0.432 91 R N -0.322 120.196 120.500 0.029 0.000 2.096 91 R HA -0.137 4.203 4.340 0.000 0.000 0.235 91 R C 2.218 178.539 176.300 0.035 0.000 1.127 91 R CA 0.982 57.100 56.100 0.030 0.000 0.968 91 R CB -0.177 30.149 30.300 0.043 0.000 0.861 91 R HN 0.330 nan 8.270 nan 0.000 0.440 92 E N 0.768 121.005 120.200 0.061 0.000 2.106 92 E HA -0.127 4.223 4.350 0.000 0.000 0.192 92 E C 2.036 178.583 176.600 -0.089 0.000 0.984 92 E CA 0.868 57.323 56.400 0.091 0.000 0.806 92 E CB -0.123 29.692 29.700 0.193 0.000 0.750 92 E HN 0.378 nan 8.360 nan 0.000 0.458 93 I N 0.513 121.033 120.570 -0.083 0.000 2.163 93 I HA -0.271 3.899 4.170 0.000 0.000 0.243 93 I C 2.380 178.390 176.117 -0.179 0.000 1.085 93 I CA 0.853 62.067 61.300 -0.143 0.000 1.347 93 I CB -0.383 37.576 38.000 -0.068 0.000 1.044 93 I HN -0.056 nan 8.210 nan 0.000 0.408 94 V N 1.116 120.963 119.914 -0.110 0.000 2.287 94 V HA -0.332 3.788 4.120 0.000 0.000 0.248 94 V C 2.722 178.726 176.094 -0.150 0.000 1.053 94 V CA 2.145 64.383 62.300 -0.104 0.000 1.027 94 V CB -1.133 30.660 31.823 -0.050 0.000 0.646 94 V HN 0.521 nan 8.190 nan 0.000 0.447 95 A N -1.117 121.622 122.820 -0.135 0.000 1.902 95 A HA -0.278 4.042 4.320 0.000 0.000 0.217 95 A C 2.427 179.738 177.584 -0.456 0.000 1.181 95 A CA 2.058 54.027 52.037 -0.114 0.000 0.623 95 A CB -1.165 17.917 19.000 0.136 0.000 0.818 95 A HN 0.620 nan 8.150 nan 0.000 0.443 96 C N -0.039 118.699 119.300 -0.938 0.000 2.453 96 C HA -0.103 4.357 4.460 0.000 0.000 0.277 96 C C 3.223 177.786 174.990 -0.712 0.000 1.262 96 C CA 2.315 60.385 59.018 -1.580 0.000 1.718 96 C CB -1.423 25.365 27.740 -1.587 0.000 2.031 96 C HN 0.742 nan 8.230 nan 0.000 0.480 97 T N -1.123 113.170 114.554 -0.436 0.000 2.867 97 T HA -0.200 4.150 4.350 0.000 0.000 0.268 97 T C 1.909 176.484 174.700 -0.207 0.000 1.057 97 T CA 1.806 63.754 62.100 -0.253 0.000 1.136 97 T CB -0.534 68.225 68.868 -0.181 0.000 0.874 97 T HN 0.736 nan 8.240 nan 0.000 0.466 98 K N 1.387 121.656 120.400 -0.217 0.000 2.057 98 K HA 0.107 4.427 4.320 0.000 0.000 0.206 98 K C 2.615 179.092 176.600 -0.205 0.000 1.050 98 K CA 1.080 57.267 56.287 -0.167 0.000 0.935 98 K CB -0.551 31.875 32.500 -0.124 0.000 0.715 98 K HN 0.401 nan 8.250 nan 0.000 0.439 99 A N 0.220 122.874 122.820 -0.277 0.000 1.969 99 A HA -0.018 4.302 4.320 0.000 0.000 0.218 99 A C 0.581 177.734 177.584 -0.718 0.000 1.169 99 A CA 0.876 52.659 52.037 -0.424 0.000 0.635 99 A CB -0.097 18.728 19.000 -0.292 0.000 0.810 99 A HN 0.299 nan 8.150 nan 0.000 0.445 100 F N -0.531 119.260 119.950 -0.265 0.000 2.531 100 F HA 0.305 4.832 4.527 0.000 0.000 0.333 100 F C -1.744 173.937 175.800 -0.198 0.000 1.292 100 F CA -1.701 56.156 58.000 -0.238 0.000 1.184 100 F CB 1.586 40.354 39.000 -0.387 0.000 1.426 100 F HN 0.079 nan 8.300 nan 0.000 0.559 101 P HA -0.100 nan 4.420 nan 0.000 0.223 101 P C 0.388 177.652 177.300 -0.061 0.000 1.151 101 P CA 1.307 64.365 63.100 -0.070 0.000 0.787 101 P CB 0.427 32.082 31.700 -0.076 0.000 0.788 102 D N -0.716 119.671 120.400 -0.022 0.000 2.369 102 D HA 0.209 4.849 4.640 0.000 0.000 0.211 102 D C 0.895 177.155 176.300 -0.066 0.000 1.077 102 D CA 0.041 54.016 54.000 -0.042 0.000 0.842 102 D CB 0.399 41.197 40.800 -0.003 0.000 0.947 102 D HN 0.126 nan 8.370 nan 0.000 0.509 103 A N 0.141 122.938 122.820 -0.038 0.000 2.279 103 A HA 0.458 4.778 4.320 0.000 0.000 0.303 103 A C -0.683 176.799 177.584 -0.169 0.000 1.108 103 A CA -0.464 51.545 52.037 -0.047 0.000 0.830 103 A CB 0.477 19.505 19.000 0.046 0.000 1.106 103 A HN -0.023 nan 8.150 nan 0.000 0.493 104 Y N 0.153 120.339 120.300 -0.190 0.000 2.359 104 Y HA 0.404 4.954 4.550 0.000 0.000 0.330 104 Y C 0.302 176.157 175.900 -0.074 0.000 1.143 104 Y CA 0.494 58.467 58.100 -0.213 0.000 1.318 104 Y CB 1.032 39.279 38.460 -0.355 0.000 1.234 104 Y HN 0.311 nan 8.280 nan 0.000 0.522 105 V N 4.744 124.758 119.914 0.167 0.000 2.638 105 V HA 0.569 4.689 4.120 0.000 0.000 0.306 105 V C -0.662 175.541 176.094 0.183 0.000 1.052 105 V CA -1.190 61.237 62.300 0.211 0.000 0.885 105 V CB 1.903 33.745 31.823 0.030 0.000 0.999 105 V HN 0.775 nan 8.190 nan 0.000 0.424 106 R N 3.761 124.382 120.500 0.201 0.000 2.686 106 R HA 0.827 5.167 4.340 0.000 0.000 0.286 106 R C -1.554 174.650 176.300 -0.160 0.000 0.969 106 R CA -0.866 55.202 56.100 -0.055 0.000 0.898 106 R CB 2.215 32.405 30.300 -0.183 0.000 1.183 106 R HN 0.541 nan 8.270 nan 0.000 0.456 107 L N 3.653 124.646 121.223 -0.384 0.000 2.292 107 L HA 0.459 4.799 4.340 0.000 0.000 0.284 107 L C -0.510 176.067 176.870 -0.488 0.000 1.065 107 L CA -0.333 54.248 54.840 -0.431 0.000 0.806 107 L CB 1.640 43.352 42.059 -0.578 0.000 1.175 107 L HN 0.658 nan 8.230 nan 0.000 0.431 108 V N 2.315 122.016 119.914 -0.355 0.000 3.126 108 V HA 1.065 5.185 4.120 0.000 0.000 0.314 108 V C -0.567 175.265 176.094 -0.436 0.000 1.138 108 V CA -0.233 61.809 62.300 -0.430 0.000 1.034 108 V CB 1.437 32.952 31.823 -0.513 0.000 1.075 108 V HN 1.147 nan 8.190 nan 0.000 0.442 109 A N 1.544 124.047 122.820 -0.528 0.000 2.486 109 A HA 0.919 5.239 4.320 0.000 0.000 0.300 109 A C -1.475 175.748 177.584 -0.601 0.000 1.048 109 A CA -0.445 51.347 52.037 -0.407 0.000 0.696 109 A CB 1.455 20.416 19.000 -0.066 0.000 1.278 109 A HN 0.845 nan 8.150 nan 0.000 0.405 110 F N 0.967 120.881 119.950 -0.060 0.000 2.480 110 F HA 0.499 5.026 4.527 0.000 0.000 0.329 110 F C 0.161 175.923 175.800 -0.063 0.000 1.091 110 F CA -0.564 57.387 58.000 -0.082 0.000 0.972 110 F CB 1.933 40.931 39.000 -0.003 0.000 1.150 110 F HN 0.541 nan 8.300 nan 0.000 0.467 111 D N 2.021 122.457 120.400 0.061 0.000 2.349 111 D HA 0.092 4.732 4.640 0.000 0.000 0.232 111 D C 0.499 176.891 176.300 0.153 0.000 1.071 111 D CA -0.321 53.735 54.000 0.094 0.000 0.832 111 D CB 0.801 41.552 40.800 -0.081 0.000 1.086 111 D HN 0.611 nan 8.370 nan 0.000 0.504 112 N N 3.378 122.191 118.700 0.188 0.000 2.463 112 N HA -0.124 4.616 4.740 0.000 0.000 0.181 112 N C 0.752 176.317 175.510 0.093 0.000 1.078 112 N CA 0.520 53.649 53.050 0.132 0.000 0.902 112 N CB 0.252 38.823 38.487 0.140 0.000 0.970 112 N HN 0.371 nan 8.380 nan 0.000 0.451 113 Q N 1.206 121.069 119.800 0.106 0.000 2.089 113 Q HA 0.098 4.438 4.340 0.000 0.000 0.195 113 Q C 1.493 177.529 176.000 0.061 0.000 0.963 113 Q CA 1.071 56.922 55.803 0.080 0.000 0.834 113 Q CB -0.118 28.676 28.738 0.094 0.000 0.906 113 Q HN 0.487 nan 8.270 nan 0.000 0.452 114 K N 0.869 121.307 120.400 0.062 0.000 2.366 114 K HA -0.043 4.277 4.320 0.000 0.000 0.198 114 K C 0.293 176.912 176.600 0.031 0.000 1.044 114 K CA 0.009 56.319 56.287 0.038 0.000 0.973 114 K CB 0.101 32.615 32.500 0.024 0.000 0.767 114 K HN 0.187 nan 8.250 nan 0.000 0.475 115 Q N 0.892 120.718 119.800 0.044 0.000 2.448 115 Q HA -0.198 4.142 4.340 0.000 0.000 0.356 115 Q C -1.607 174.419 176.000 0.043 0.000 1.430 115 Q CA 0.103 55.930 55.803 0.040 0.000 1.011 115 Q CB -0.906 27.844 28.738 0.020 0.000 1.203 115 Q HN 0.130 nan 8.270 nan 0.000 0.351 116 V N 1.125 121.079 119.914 0.066 0.000 3.147 116 V HA 0.315 4.435 4.120 0.000 0.000 0.299 116 V C -1.022 175.139 176.094 0.111 0.000 1.302 116 V CA -0.552 61.789 62.300 0.069 0.000 1.015 116 V CB 2.196 34.019 31.823 -0.001 0.000 1.086 116 V HN 0.505 nan 8.190 nan 0.000 0.437 117 Q N 2.643 122.516 119.800 0.123 0.000 2.311 117 Q HA 0.296 4.636 4.340 0.000 0.000 0.272 117 Q C 0.102 175.962 176.000 -0.233 0.000 1.012 117 Q CA 0.531 56.282 55.803 -0.087 0.000 0.891 117 Q CB 1.055 29.702 28.738 -0.152 0.000 1.201 117 Q HN 0.774 nan 8.270 nan 0.000 0.391 118 I N 3.898 124.227 120.570 -0.402 0.000 4.288 118 I HA 0.181 4.351 4.170 0.000 0.000 0.331 118 I C -0.333 175.526 176.117 -0.430 0.000 1.322 118 I CA -0.008 60.981 61.300 -0.518 0.000 1.149 118 I CB 0.702 38.108 38.000 -0.990 0.000 1.112 118 I HN 0.786 nan 8.210 nan 0.000 0.403 119 M N -0.782 118.616 119.600 -0.338 0.000 2.644 119 M HA 0.766 5.246 4.480 0.000 0.000 0.273 119 M C -1.204 174.984 176.300 -0.187 0.000 1.253 119 M CA -0.424 54.783 55.300 -0.155 0.000 0.852 119 M CB 2.195 34.830 32.600 0.058 0.000 1.708 119 M HN -0.160 nan 8.290 nan 0.000 0.471 120 G N 2.081 110.824 108.800 -0.095 0.000 2.657 120 G HA2 0.585 4.545 3.960 0.000 0.000 0.303 120 G HA3 0.585 4.545 3.960 0.000 0.000 0.303 120 G C -1.948 172.942 174.900 -0.016 0.000 1.457 120 G CA -0.617 44.370 45.100 -0.188 0.000 0.982 120 G HN 1.451 nan 8.290 nan 0.000 0.583 121 F N 0.392 120.305 119.950 -0.062 0.000 2.678 121 F HA 0.768 5.295 4.527 0.000 0.000 0.308 121 F C -1.257 174.546 175.800 0.005 0.000 1.118 121 F CA -1.666 56.339 58.000 0.007 0.000 0.959 121 F CB 1.332 40.437 39.000 0.175 0.000 1.305 121 F HN 0.526 nan 8.300 nan 0.000 0.443 122 L N 2.756 124.090 121.223 0.184 0.000 2.416 122 L HA 0.463 4.803 4.340 0.000 0.000 0.272 122 L C 0.683 177.626 176.870 0.121 0.000 1.161 122 L CA 0.192 55.044 54.840 0.019 0.000 0.845 122 L CB 1.549 43.517 42.059 -0.153 0.000 1.119 122 L HN 0.806 nan 8.230 nan 0.000 0.464 123 V N 0.990 120.917 119.914 0.021 0.000 3.635 123 V HA 0.349 4.469 4.120 0.000 0.000 0.266 123 V C 0.176 176.253 176.094 -0.030 0.000 1.316 123 V CA 0.150 62.476 62.300 0.043 0.000 1.060 123 V CB -0.282 31.552 31.823 0.019 0.000 0.820 123 V HN 0.851 nan 8.190 nan 0.000 0.447 124 Q N 1.607 121.361 119.800 -0.077 0.000 2.340 124 Q HA 0.564 4.904 4.340 0.000 0.000 0.276 124 Q C -1.143 174.713 176.000 -0.241 0.000 1.048 124 Q CA -0.799 54.920 55.803 -0.140 0.000 0.832 124 Q CB 2.685 31.345 28.738 -0.130 0.000 1.373 124 Q HN 0.686 nan 8.270 nan 0.000 0.409 125 R N 2.403 122.694 120.500 -0.348 0.000 2.740 125 R HA 0.702 5.042 4.340 0.000 0.000 0.282 125 R C -2.668 173.321 176.300 -0.519 0.000 0.969 125 R CA -1.791 53.919 56.100 -0.650 0.000 0.918 125 R CB 1.601 31.545 30.300 -0.593 0.000 1.175 125 R HN 0.349 nan 8.270 nan 0.000 0.464 126 P HA 0.012 nan 4.420 nan 0.000 0.267 126 P C -0.426 176.771 177.300 -0.172 0.000 1.200 126 P CA -0.172 62.738 63.100 -0.317 0.000 0.772 126 P CB 0.747 32.279 31.700 -0.279 0.000 0.855 127 K N 0.546 120.893 120.400 -0.089 0.000 2.283 127 K HA -0.063 4.257 4.320 0.000 0.000 0.202 127 K C 1.578 178.195 176.600 0.028 0.000 1.048 127 K CA 1.719 57.995 56.287 -0.019 0.000 0.948 127 K CB -0.476 32.014 32.500 -0.017 0.000 0.742 127 K HN 0.629 nan 8.250 nan 0.000 0.458 128 T N -1.477 113.086 114.554 0.015 0.000 3.113 128 T HA 0.176 4.526 4.350 0.000 0.000 0.256 128 T C 0.785 175.544 174.700 0.098 0.000 1.131 128 T CA -0.129 61.999 62.100 0.047 0.000 1.074 128 T CB 0.013 68.901 68.868 0.034 0.000 0.944 128 T HN 0.067 nan 8.240 nan 0.000 0.516 129 A N 1.812 124.712 122.820 0.133 0.000 2.524 129 A HA 0.467 4.787 4.320 0.000 0.000 0.250 129 A C 1.050 178.837 177.584 0.338 0.000 1.078 129 A CA -0.493 51.703 52.037 0.266 0.000 0.761 129 A CB 0.156 19.324 19.000 0.279 0.000 1.012 129 A HN 0.316 nan 8.150 nan 0.000 0.500 130 R N 1.583 122.230 120.500 0.245 0.000 2.572 130 R HA 0.070 4.410 4.340 0.000 0.000 0.370 130 R C -0.613 175.726 176.300 0.065 0.000 1.005 130 R CA 0.331 56.484 56.100 0.089 0.000 1.146 130 R CB 0.561 30.886 30.300 0.041 0.000 1.390 130 R HN 0.888 nan 8.270 nan 0.000 0.553 131 D N -0.046 120.491 120.400 0.228 0.000 2.424 131 D HA 0.030 4.670 4.640 0.000 0.000 0.220 131 D C 0.299 176.746 176.300 0.244 0.000 1.150 131 D CA -0.398 53.708 54.000 0.177 0.000 0.831 131 D CB -0.406 40.505 40.800 0.185 0.000 0.981 131 D HN 0.133 nan 8.370 nan 0.000 0.500 132 F N -1.014 118.985 119.950 0.081 0.000 2.603 132 F HA 0.718 5.245 4.527 0.000 0.000 0.317 132 F C -0.859 174.945 175.800 0.006 0.000 1.066 132 F CA -1.135 56.906 58.000 0.068 0.000 0.941 132 F CB 1.455 40.542 39.000 0.146 0.000 1.291 132 F HN -0.370 nan 8.300 nan 0.000 0.472 133 Q N 2.911 122.664 119.800 -0.078 0.000 2.309 133 Q HA 0.459 4.799 4.340 0.000 0.000 0.264 133 Q C -2.602 173.370 176.000 -0.046 0.000 1.008 133 Q CA -2.114 53.562 55.803 -0.211 0.000 0.853 133 Q CB 1.972 30.589 28.738 -0.203 0.000 1.314 133 Q HN 0.482 nan 8.270 nan 0.000 0.448 134 P HA 0.026 nan 4.420 nan 0.000 0.269 134 P C 0.087 177.379 177.300 -0.013 0.000 1.215 134 P CA 0.119 63.230 63.100 0.019 0.000 0.780 134 P CB 0.653 32.341 31.700 -0.019 0.000 0.898 135 A N 3.120 125.954 122.820 0.023 0.000 1.958 135 A HA -0.250 4.070 4.320 0.000 0.000 0.221 135 A C 1.646 179.219 177.584 -0.017 0.000 1.178 135 A CA 2.194 54.240 52.037 0.015 0.000 0.642 135 A CB -1.301 17.729 19.000 0.049 0.000 0.816 135 A HN 0.754 nan 8.150 nan 0.000 0.453 136 N N -1.133 117.554 118.700 -0.023 0.000 2.398 136 N HA -0.007 4.733 4.740 0.000 0.000 0.188 136 N C 0.678 176.148 175.510 -0.067 0.000 1.122 136 N CA 0.663 53.695 53.050 -0.030 0.000 0.866 136 N CB -0.038 38.440 38.487 -0.015 0.000 0.970 136 N HN 0.505 nan 8.380 nan 0.000 0.462 137 K N -0.008 120.328 120.400 -0.108 0.000 2.413 137 K HA 0.270 4.590 4.320 0.000 0.000 0.204 137 K C 1.060 177.514 176.600 -0.243 0.000 1.041 137 K CA -0.255 55.944 56.287 -0.147 0.000 1.082 137 K CB 0.778 33.195 32.500 -0.138 0.000 0.871 137 K HN 0.096 nan 8.250 nan 0.000 0.535 138 R N 1.010 121.316 120.500 -0.323 0.000 2.148 138 R HA -0.027 4.313 4.340 0.000 0.000 0.227 138 R C 0.885 176.714 176.300 -0.785 0.000 1.103 138 R CA 0.950 56.651 56.100 -0.665 0.000 0.983 138 R CB 0.140 29.942 30.300 -0.831 0.000 0.874 138 R HN 0.058 nan 8.270 nan 0.000 0.451 139 S N -0.544 114.927 115.700 -0.381 0.000 2.568 139 S HA 0.623 5.093 4.470 0.000 0.000 0.293 139 S C -0.235 174.312 174.600 -0.089 0.000 1.089 139 S CA -0.945 57.154 58.200 -0.167 0.000 0.945 139 S CB 2.260 65.499 63.200 0.066 0.000 1.077 139 S HN 0.011 nan 8.310 nan 0.000 0.485 140 V N 0.000 119.887 119.914 -0.045 0.000 2.409 140 V HA 0.000 4.120 4.120 0.000 0.000 0.244 140 V CA 0.000 62.279 62.300 -0.034 0.000 1.235 140 V CB 0.000 31.793 31.823 -0.050 0.000 1.184 140 V HN 0.000 nan 8.190 nan 0.000 0.556