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 3ix9_1_A DATA FIRST_RESID 2 DATA SEQUENCE TKKIVAIWAQ DEEGVIGKDN RLPWYLPAEL QHFKETTLNH AILMGRVTFD DATA SEQUENCE GMGRRLLPKR ETLILTRNPE EKIDGVATFH DVQSVLDWYS AQEKNLYIVG DATA SEQUENCE GKQIFQAFEP YLDEVIVTHI HARVEGDTYF PAEFDLSLFE TVSSKFYTKD DATA SEQUENCE EKNPYDFTIQ YRKRKE 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 T HA 0.000 nan 4.350 nan 0.000 0.228 2 T C 0.000 174.739 174.700 0.065 0.000 1.109 2 T CA 0.000 62.129 62.100 0.048 0.000 1.349 2 T CB 0.000 68.895 68.868 0.045 0.000 0.612 3 K N 2.726 123.165 120.400 0.065 0.000 2.524 3 K HA 0.312 4.643 4.320 0.018 0.000 0.279 3 K C -0.258 176.443 176.600 0.169 0.000 0.993 3 K CA 0.520 56.867 56.287 0.100 0.000 1.030 3 K CB 0.225 32.752 32.500 0.045 0.000 0.891 3 K HN 0.744 nan 8.250 nan 0.000 0.488 4 K N 2.943 123.453 120.400 0.183 0.000 2.578 4 K HA 0.378 4.709 4.320 0.018 0.000 0.287 4 K C -0.966 175.611 176.600 -0.038 0.000 1.010 4 K CA -0.975 55.409 56.287 0.163 0.000 0.889 4 K CB 0.767 33.318 32.500 0.086 0.000 1.514 4 K HN 0.354 nan 8.250 nan 0.000 0.424 5 I N 2.080 122.569 120.570 -0.135 0.000 2.315 5 I HA 0.271 4.452 4.170 0.018 0.000 0.291 5 I C -0.755 175.298 176.117 -0.106 0.000 1.006 5 I CA -1.161 59.965 61.300 -0.290 0.000 1.265 5 I CB 1.656 39.494 38.000 -0.271 0.000 1.387 5 I HN 0.259 nan 8.210 nan 0.000 0.475 6 V N 5.584 125.373 119.914 -0.207 0.000 2.495 6 V HA 0.622 4.753 4.120 0.018 0.000 0.298 6 V C 0.260 176.427 176.094 0.121 0.000 1.031 6 V CA -0.674 61.597 62.300 -0.049 0.000 0.871 6 V CB 1.670 33.383 31.823 -0.184 0.000 0.988 6 V HN 0.823 nan 8.190 nan 0.000 0.432 7 A N 5.487 128.472 122.820 0.275 0.000 2.301 7 A HA 0.879 5.209 4.320 0.018 0.000 0.312 7 A C -0.681 177.161 177.584 0.431 0.000 1.182 7 A CA -0.442 51.859 52.037 0.441 0.000 0.826 7 A CB 0.747 20.084 19.000 0.562 0.000 1.134 7 A HN 0.934 nan 8.150 nan 0.000 0.501 8 I N 2.490 123.372 120.570 0.520 0.000 2.582 8 I HA 0.840 5.020 4.170 0.018 0.000 0.292 8 I C -1.443 174.999 176.117 0.542 0.000 1.066 8 I CA -0.685 60.823 61.300 0.347 0.000 1.053 8 I CB 1.497 39.651 38.000 0.256 0.000 1.241 8 I HN 0.990 nan 8.210 nan 0.000 0.421 9 W N 6.161 127.461 121.300 -0.000 0.000 2.982 9 W HA 0.818 5.487 4.660 0.016 0.000 0.344 9 W C -2.237 174.214 176.519 -0.113 0.000 1.215 9 W CA -0.817 56.522 57.345 -0.010 0.000 1.182 9 W CB 0.477 29.739 29.460 -0.328 0.000 1.437 9 W HN 0.634 nan 8.180 nan 0.000 0.570 10 A N 2.149 125.078 122.820 0.182 0.000 2.371 10 A HA 0.818 5.149 4.320 0.018 0.000 0.311 10 A C -0.980 176.723 177.584 0.200 0.000 1.068 10 A CA -0.762 51.249 52.037 -0.044 0.000 0.744 10 A CB 1.700 20.695 19.000 -0.008 0.000 1.239 10 A HN 0.888 nan 8.150 nan 0.000 0.435 11 Q N 1.312 121.050 119.800 -0.104 0.000 2.456 11 Q HA 0.577 4.927 4.340 0.018 0.000 0.284 11 Q C -1.253 174.628 176.000 -0.198 0.000 1.061 11 Q CA -0.916 54.923 55.803 0.060 0.000 0.799 11 Q CB 1.732 30.597 28.738 0.212 0.000 1.445 11 Q HN 0.667 nan 8.270 nan 0.000 0.411 12 D N 0.576 120.941 120.400 -0.059 0.000 2.440 12 D HA 0.015 4.666 4.640 0.018 0.000 0.269 12 D C 0.397 176.706 176.300 0.015 0.000 1.249 12 D CA -0.140 53.791 54.000 -0.115 0.000 1.055 12 D CB 0.533 41.319 40.800 -0.022 0.000 1.104 12 D HN 0.747 nan 8.370 nan 0.000 0.561 13 E N -0.887 119.334 120.200 0.036 0.000 2.267 13 E HA -0.143 4.217 4.350 0.018 0.000 0.197 13 E C 0.791 177.473 176.600 0.136 0.000 0.998 13 E CA 0.843 57.306 56.400 0.103 0.000 0.830 13 E CB 0.092 29.847 29.700 0.091 0.000 0.751 13 E HN 0.441 nan 8.360 nan 0.000 0.491 14 E N -0.604 119.692 120.200 0.160 0.000 2.501 14 E HA 0.101 4.461 4.350 0.018 0.000 0.201 14 E C 0.948 177.748 176.600 0.333 0.000 1.016 14 E CA 0.332 56.868 56.400 0.227 0.000 0.920 14 E CB 1.144 31.002 29.700 0.262 0.000 1.023 14 E HN 0.342 nan 8.360 nan 0.000 0.474 15 G N 1.090 110.059 108.800 0.281 0.000 2.141 15 G HA2 -0.282 3.688 3.960 0.018 0.000 0.242 15 G HA3 -0.282 3.688 3.960 0.018 0.000 0.242 15 G C 0.489 175.562 174.900 0.290 0.000 0.982 15 G CA 0.290 45.595 45.100 0.342 0.000 0.662 15 G HN 0.196 nan 8.290 nan 0.000 0.527 16 V N 1.412 121.397 119.914 0.117 0.000 2.655 16 V HA 0.393 4.523 4.120 0.018 0.000 0.300 16 V C 1.710 177.887 176.094 0.139 0.000 1.044 16 V CA 1.139 63.344 62.300 -0.158 0.000 1.095 16 V CB 1.138 32.890 31.823 -0.117 0.000 0.952 16 V HN 0.638 nan 8.190 nan 0.000 0.485 17 I N 1.620 122.219 120.570 0.048 0.000 4.592 17 I HA 0.680 4.861 4.170 0.018 0.000 0.329 17 I C 0.699 176.771 176.117 -0.075 0.000 1.309 17 I CA 0.175 61.583 61.300 0.179 0.000 1.243 17 I CB 0.780 38.943 38.000 0.272 0.000 1.241 17 I HN 0.609 nan 8.210 nan 0.000 0.434 18 G N 1.234 109.937 108.800 -0.163 0.000 2.677 18 G HA2 0.648 4.619 3.960 0.018 0.000 0.291 18 G HA3 0.648 4.619 3.960 0.018 0.000 0.291 18 G C -2.046 172.736 174.900 -0.197 0.000 1.435 18 G CA -0.658 44.316 45.100 -0.209 0.000 0.826 18 G HN 0.110 nan 8.290 nan 0.000 0.491 19 K N 0.690 120.981 120.400 -0.181 0.000 2.587 19 K HA 0.461 4.791 4.320 0.018 0.000 0.256 19 K C -0.796 175.736 176.600 -0.113 0.000 0.974 19 K CA -0.364 55.844 56.287 -0.131 0.000 0.855 19 K CB 1.002 33.425 32.500 -0.127 0.000 1.292 19 K HN 0.432 nan 8.250 nan 0.000 0.444 20 D N 3.866 124.217 120.400 -0.080 0.000 2.686 20 D HA -0.248 4.403 4.640 0.018 0.000 0.235 20 D C -0.762 175.488 176.300 -0.083 0.000 1.160 20 D CA 1.632 55.590 54.000 -0.070 0.000 0.645 20 D CB -1.179 39.583 40.800 -0.063 0.000 1.039 20 D HN 0.987 nan 8.370 nan 0.000 0.423 21 N N -1.317 117.331 118.700 -0.087 0.000 2.725 21 N HA -0.324 4.427 4.740 0.018 0.000 0.249 21 N C 0.363 175.802 175.510 -0.117 0.000 1.103 21 N CA 1.483 54.478 53.050 -0.092 0.000 0.707 21 N CB -0.341 38.101 38.487 -0.075 0.000 1.043 21 N HN 0.706 nan 8.380 nan 0.000 0.553 22 R N -1.288 119.122 120.500 -0.150 0.000 2.906 22 R HA 0.663 5.013 4.340 0.018 0.000 0.258 22 R C -1.530 174.596 176.300 -0.290 0.000 1.156 22 R CA -1.008 54.978 56.100 -0.190 0.000 0.996 22 R CB 0.759 30.957 30.300 -0.169 0.000 1.259 22 R HN -0.091 nan 8.270 nan 0.000 0.462 23 L N 1.894 122.872 121.223 -0.407 0.000 2.275 23 L HA 0.409 4.760 4.340 0.018 0.000 0.288 23 L C -1.958 174.421 176.870 -0.819 0.000 1.046 23 L CA -2.031 52.334 54.840 -0.791 0.000 0.805 23 L CB 1.492 42.969 42.059 -0.969 0.000 1.193 23 L HN 0.579 nan 8.230 nan 0.000 0.426 24 P HA 0.070 nan 4.420 nan 0.000 0.238 24 P C -1.387 175.881 177.300 -0.053 0.000 1.714 24 P CA 0.032 62.924 63.100 -0.347 0.000 0.908 24 P CB -0.598 31.003 31.700 -0.165 0.000 1.893 25 W N -0.977 120.373 121.300 0.082 0.000 2.946 25 W HA 0.549 5.219 4.660 0.017 0.000 0.364 25 W C -2.734 173.895 176.519 0.183 0.000 1.134 25 W CA -1.342 56.101 57.345 0.163 0.000 1.140 25 W CB 0.099 29.654 29.460 0.159 0.000 1.463 25 W HN -0.116 nan 8.180 nan 0.000 0.564 26 Y N 2.120 122.647 120.300 0.379 0.000 2.307 26 Y HA 0.680 5.239 4.550 0.016 0.000 0.323 26 Y C -1.749 174.265 175.900 0.191 0.000 1.100 26 Y CA -1.702 56.525 58.100 0.212 0.000 1.140 26 Y CB 1.119 39.628 38.460 0.081 0.000 1.159 26 Y HN 0.575 nan 8.280 nan 0.000 0.436 27 L N 9.669 130.657 121.223 -0.391 0.000 2.492 27 L HA 0.398 4.748 4.340 0.018 0.000 0.258 27 L C -1.809 174.765 176.870 -0.494 0.000 1.028 27 L CA -1.650 52.967 54.840 -0.371 0.000 0.900 27 L CB 1.987 43.883 42.059 -0.270 0.000 1.191 27 L HN 0.421 nan 8.230 nan 0.000 0.459 28 P HA -0.253 nan 4.420 nan 0.000 0.216 28 P C 1.318 178.534 177.300 -0.139 0.000 1.150 28 P CA 1.583 64.483 63.100 -0.334 0.000 0.843 28 P CB 0.476 32.072 31.700 -0.174 0.000 0.787 29 A N 0.061 122.837 122.820 -0.073 0.000 2.015 29 A HA -0.160 4.171 4.320 0.018 0.000 0.219 29 A C 2.388 179.945 177.584 -0.044 0.000 1.163 29 A CA 1.324 53.382 52.037 0.035 0.000 0.646 29 A CB -0.998 18.113 19.000 0.184 0.000 0.806 29 A HN 0.084 nan 8.150 nan 0.000 0.448 30 E N 0.136 120.169 120.200 -0.278 0.000 2.158 30 E HA -0.026 4.334 4.350 0.018 0.000 0.191 30 E C 1.901 178.424 176.600 -0.128 0.000 0.982 30 E CA 0.599 56.729 56.400 -0.451 0.000 0.823 30 E CB -0.176 29.010 29.700 -0.857 0.000 0.766 30 E HN 0.658 nan 8.360 nan 0.000 0.468 31 L N 0.305 121.460 121.223 -0.114 0.000 2.156 31 L HA -0.130 4.221 4.340 0.018 0.000 0.208 31 L C 2.611 179.518 176.870 0.062 0.000 1.095 31 L CA 0.834 55.661 54.840 -0.022 0.000 0.770 31 L CB -0.218 41.809 42.059 -0.054 0.000 0.914 31 L HN 0.099 nan 8.230 nan 0.000 0.439 32 Q N -0.927 118.897 119.800 0.040 0.000 2.079 32 Q HA -0.249 4.101 4.340 0.018 0.000 0.200 32 Q C 2.112 178.163 176.000 0.084 0.000 0.974 32 Q CA 1.657 57.500 55.803 0.068 0.000 0.840 32 Q CB -0.155 28.625 28.738 0.070 0.000 0.898 32 Q HN 0.498 nan 8.270 nan 0.000 0.430 33 H N 0.025 119.100 119.070 0.010 0.000 2.319 33 H HA -0.200 4.367 4.556 0.019 0.000 0.299 33 H C 1.645 176.984 175.328 0.018 0.000 1.092 33 H CA 1.929 57.981 56.048 0.006 0.000 1.302 33 H CB -0.520 29.196 29.762 -0.078 0.000 1.373 33 H HN 0.284 nan 8.280 nan 0.000 0.497 34 F N 1.309 120.982 119.950 -0.461 0.000 2.126 34 F HA -0.126 4.409 4.527 0.014 0.000 0.299 34 F C 2.558 178.175 175.800 -0.305 0.000 1.096 34 F CA 2.116 59.838 58.000 -0.464 0.000 1.255 34 F CB -0.344 38.520 39.000 -0.227 0.000 0.997 34 F HN 0.184 nan 8.300 nan 0.000 0.479 35 K N 0.243 120.597 120.400 -0.077 0.000 2.025 35 K HA -0.228 4.103 4.320 0.018 0.000 0.207 35 K C 2.307 178.792 176.600 -0.191 0.000 1.049 35 K CA 1.525 57.740 56.287 -0.119 0.000 0.933 35 K CB -0.442 32.078 32.500 0.033 0.000 0.714 35 K HN 0.281 nan 8.250 nan 0.000 0.438 36 E N 0.360 120.485 120.200 -0.126 0.000 2.085 36 E HA -0.166 4.195 4.350 0.018 0.000 0.194 36 E C 1.627 178.139 176.600 -0.147 0.000 0.994 36 E CA 1.752 58.107 56.400 -0.075 0.000 0.801 36 E CB -0.142 29.570 29.700 0.021 0.000 0.743 36 E HN 0.309 nan 8.360 nan 0.000 0.453 37 T N -0.048 114.324 114.554 -0.304 0.000 2.708 37 T HA -0.124 4.236 4.350 0.018 0.000 0.266 37 T C 1.903 176.178 174.700 -0.708 0.000 1.037 37 T CA 2.288 64.138 62.100 -0.416 0.000 1.146 37 T CB -0.418 68.116 68.868 -0.556 0.000 0.865 37 T HN 0.413 nan 8.240 nan 0.000 0.435 38 T N -0.547 113.505 114.554 -0.836 0.000 3.044 38 T HA 0.274 4.635 4.350 0.018 0.000 0.250 38 T C 0.692 175.256 174.700 -0.226 0.000 1.081 38 T CA -0.410 61.202 62.100 -0.815 0.000 1.040 38 T CB -0.426 67.888 68.868 -0.923 0.000 0.962 38 T HN 0.071 nan 8.240 nan 0.000 0.506 39 L N 2.990 124.115 121.223 -0.163 0.000 2.593 39 L HA 0.104 4.454 4.340 0.018 0.000 0.287 39 L C 0.403 177.272 176.870 -0.001 0.000 1.243 39 L CA 1.044 55.855 54.840 -0.048 0.000 0.890 39 L CB -0.854 41.181 42.059 -0.040 0.000 1.134 39 L HN 0.572 nan 8.230 nan 0.000 0.502 40 N N 0.368 119.038 118.700 -0.050 0.000 2.753 40 N HA -0.234 4.516 4.740 0.018 0.000 0.251 40 N C -0.733 174.605 175.510 -0.287 0.000 1.097 40 N CA 1.193 54.152 53.050 -0.151 0.000 0.786 40 N CB -1.247 37.117 38.487 -0.205 0.000 1.137 40 N HN 0.806 nan 8.380 nan 0.000 0.566 41 H N -1.067 118.059 119.070 0.092 0.000 3.024 41 H HA 0.841 5.408 4.556 0.019 0.000 0.305 41 H C -0.212 175.227 175.328 0.185 0.000 1.506 41 H CA -0.220 55.939 56.048 0.185 0.000 1.324 41 H CB 1.026 30.985 29.762 0.330 0.000 1.925 41 H HN 0.131 nan 8.280 nan 0.000 0.661 42 A N 0.949 124.015 122.820 0.410 0.000 2.312 42 A HA 0.645 4.975 4.320 0.018 0.000 0.328 42 A C -0.587 177.115 177.584 0.196 0.000 1.158 42 A CA -0.572 51.620 52.037 0.259 0.000 0.821 42 A CB -0.019 19.178 19.000 0.329 0.000 1.170 42 A HN 0.611 nan 8.150 nan 0.000 0.490 43 I N -0.348 120.262 120.570 0.066 0.000 2.582 43 I HA 0.724 4.904 4.170 0.018 0.000 0.292 43 I C -1.213 174.851 176.117 -0.089 0.000 1.066 43 I CA -0.866 60.462 61.300 0.048 0.000 1.053 43 I CB 1.870 39.931 38.000 0.102 0.000 1.241 43 I HN 0.548 nan 8.210 nan 0.000 0.421 44 L N 7.805 128.936 121.223 -0.153 0.000 2.305 44 L HA 0.701 5.051 4.340 0.018 0.000 0.284 44 L C -0.475 176.271 176.870 -0.207 0.000 1.013 44 L CA -0.423 54.253 54.840 -0.273 0.000 0.819 44 L CB 1.441 43.202 42.059 -0.496 0.000 1.227 44 L HN 0.886 nan 8.230 nan 0.000 0.417 45 M N 3.592 123.094 119.600 -0.163 0.000 2.572 45 M HA 0.755 5.246 4.480 0.018 0.000 0.299 45 M C -0.116 176.120 176.300 -0.107 0.000 1.205 45 M CA -0.621 54.602 55.300 -0.128 0.000 0.876 45 M CB 1.716 34.292 32.600 -0.040 0.000 1.728 45 M HN 0.545 nan 8.290 nan 0.000 0.458 46 G N 1.251 109.990 108.800 -0.101 0.000 2.569 46 G HA2 0.180 4.151 3.960 0.018 0.000 0.249 46 G HA3 0.180 4.151 3.960 0.018 0.000 0.249 46 G C 0.504 175.406 174.900 0.003 0.000 1.216 46 G CA -0.537 44.531 45.100 -0.053 0.000 0.845 46 G HN 0.940 nan 8.290 nan 0.000 0.568 47 R N 0.898 121.411 120.500 0.022 0.000 2.117 47 R HA -0.129 4.221 4.340 0.018 0.000 0.243 47 R C 2.399 178.759 176.300 0.099 0.000 1.143 47 R CA 1.687 57.840 56.100 0.089 0.000 0.968 47 R CB -0.674 29.662 30.300 0.060 0.000 0.863 47 R HN 0.402 nan 8.270 nan 0.000 0.444 48 V N 0.354 120.288 119.914 0.033 0.000 2.255 48 V HA -0.250 3.880 4.120 0.018 0.000 0.247 48 V C 2.389 178.481 176.094 -0.003 0.000 1.051 48 V CA 2.436 64.739 62.300 0.005 0.000 1.018 48 V CB -0.810 31.000 31.823 -0.021 0.000 0.641 48 V HN 0.401 nan 8.190 nan 0.000 0.445 49 T N -0.046 114.506 114.554 -0.004 0.000 2.746 49 T HA -0.180 4.181 4.350 0.018 0.000 0.267 49 T C 1.692 176.410 174.700 0.031 0.000 1.039 49 T CA 1.809 63.898 62.100 -0.018 0.000 1.142 49 T CB -0.403 68.437 68.868 -0.046 0.000 0.866 49 T HN 0.404 nan 8.240 nan 0.000 0.444 50 F N 2.650 122.559 119.950 -0.068 0.000 2.091 50 F HA -0.159 4.372 4.527 0.006 0.000 0.299 50 F C 1.868 177.639 175.800 -0.048 0.000 1.103 50 F CA 1.341 59.309 58.000 -0.053 0.000 1.228 50 F CB -0.557 38.416 39.000 -0.045 0.000 0.984 50 F HN 0.078 nan 8.300 nan 0.000 0.477 51 D N -0.173 120.152 120.400 -0.125 0.000 2.117 51 D HA -0.094 4.557 4.640 0.018 0.000 0.198 51 D C 2.508 178.700 176.300 -0.180 0.000 0.982 51 D CA 1.422 55.305 54.000 -0.195 0.000 0.828 51 D CB -1.076 39.678 40.800 -0.076 0.000 0.967 51 D HN 0.427 nan 8.370 nan 0.000 0.464 52 G N 1.175 109.901 108.800 -0.123 0.000 2.462 52 G HA2 -0.222 3.749 3.960 0.018 0.000 0.220 52 G HA3 -0.222 3.749 3.960 0.018 0.000 0.220 52 G C 1.365 176.185 174.900 -0.134 0.000 1.121 52 G CA 0.899 45.930 45.100 -0.115 0.000 0.758 52 G HN 0.395 nan 8.290 nan 0.000 0.559 53 M N -1.092 118.412 119.600 -0.161 0.000 2.637 53 M HA 0.531 5.021 4.480 0.018 0.000 0.286 53 M C 1.137 177.319 176.300 -0.196 0.000 1.246 53 M CA 0.261 55.469 55.300 -0.153 0.000 0.978 53 M CB 0.356 32.888 32.600 -0.114 0.000 1.417 53 M HN 0.197 nan 8.290 nan 0.000 0.487 54 G N 2.281 110.942 108.800 -0.231 0.000 2.198 54 G HA2 -0.313 3.657 3.960 0.018 0.000 0.260 54 G HA3 -0.313 3.657 3.960 0.018 0.000 0.260 54 G C 0.392 175.084 174.900 -0.346 0.000 1.025 54 G CA 0.342 45.300 45.100 -0.237 0.000 0.769 54 G HN 0.734 nan 8.290 nan 0.000 0.507 55 R N -1.954 118.151 120.500 -0.658 0.000 3.863 55 R HA -0.231 4.120 4.340 0.018 0.000 0.313 55 R C 0.991 177.034 176.300 -0.428 0.000 1.202 55 R CA 1.370 56.796 56.100 -1.123 0.000 0.852 55 R CB -1.303 28.555 30.300 -0.737 0.000 1.292 55 R HN 0.777 nan 8.270 nan 0.000 0.519 56 R N 1.794 122.149 120.500 -0.241 0.000 2.404 56 R HA 0.097 4.447 4.340 0.018 0.000 0.315 56 R C -0.070 176.270 176.300 0.067 0.000 1.032 56 R CA 0.088 56.153 56.100 -0.058 0.000 0.992 56 R CB 0.297 30.565 30.300 -0.053 0.000 0.959 56 R HN 0.122 nan 8.270 nan 0.000 0.428 57 L N 6.862 128.150 121.223 0.108 0.000 2.315 57 L HA 0.220 4.571 4.340 0.018 0.000 0.283 57 L C 0.207 177.140 176.870 0.105 0.000 1.089 57 L CA -0.380 54.551 54.840 0.152 0.000 0.833 57 L CB 0.782 42.920 42.059 0.132 0.000 1.170 57 L HN 0.491 nan 8.230 nan 0.000 0.442 58 L N 5.871 127.164 121.223 0.117 0.000 2.426 58 L HA 0.274 4.625 4.340 0.018 0.000 0.271 58 L C -1.670 175.246 176.870 0.077 0.000 1.169 58 L CA -1.682 53.218 54.840 0.101 0.000 0.836 58 L CB 0.222 42.363 42.059 0.137 0.000 1.112 58 L HN 0.424 nan 8.230 nan 0.000 0.465 59 P HA 0.063 nan 4.420 nan 0.000 0.275 59 P C -0.786 176.537 177.300 0.038 0.000 1.228 59 P CA -0.432 62.695 63.100 0.046 0.000 0.786 59 P CB 0.647 32.371 31.700 0.039 0.000 0.927 60 K N -0.620 119.798 120.400 0.031 0.000 3.148 60 K HA -0.201 4.130 4.320 0.018 0.000 0.267 60 K C 0.122 176.735 176.600 0.021 0.000 0.996 60 K CA 0.694 56.993 56.287 0.019 0.000 0.737 60 K CB -1.107 31.399 32.500 0.009 0.000 1.308 60 K HN 0.472 nan 8.250 nan 0.000 0.470 61 R N 0.618 121.141 120.500 0.039 0.000 2.626 61 R HA 0.220 4.570 4.340 0.018 0.000 0.274 61 R C -1.534 174.804 176.300 0.064 0.000 1.031 61 R CA -0.749 55.382 56.100 0.052 0.000 0.898 61 R CB 1.515 31.848 30.300 0.055 0.000 1.222 61 R HN 0.268 nan 8.270 nan 0.000 0.455 62 E N 1.693 121.943 120.200 0.084 0.000 2.081 62 E HA 0.288 4.648 4.350 0.018 0.000 0.281 62 E C -0.989 175.622 176.600 0.019 0.000 0.986 62 E CA -0.388 56.057 56.400 0.075 0.000 0.796 62 E CB 1.002 30.791 29.700 0.148 0.000 1.085 62 E HN 0.488 nan 8.360 nan 0.000 0.398 63 T N 5.115 119.660 114.554 -0.016 0.000 2.771 63 T HA 0.347 4.708 4.350 0.018 0.000 0.291 63 T C -0.658 173.948 174.700 -0.157 0.000 0.954 63 T CA -0.495 61.560 62.100 -0.075 0.000 1.045 63 T CB 0.382 69.213 68.868 -0.062 0.000 0.917 63 T HN 0.275 nan 8.240 nan 0.000 0.484 64 L N 4.756 125.860 121.223 -0.199 0.000 2.341 64 L HA 0.552 4.902 4.340 0.018 0.000 0.278 64 L C -0.457 176.297 176.870 -0.193 0.000 1.005 64 L CA -0.626 54.104 54.840 -0.184 0.000 0.818 64 L CB 1.452 43.263 42.059 -0.413 0.000 1.259 64 L HN 0.501 nan 8.230 nan 0.000 0.418 65 I N 4.052 124.539 120.570 -0.139 0.000 2.433 65 I HA 0.379 4.560 4.170 0.018 0.000 0.292 65 I C -0.479 175.604 176.117 -0.057 0.000 1.001 65 I CA -0.781 60.400 61.300 -0.198 0.000 1.119 65 I CB 1.796 39.567 38.000 -0.381 0.000 1.289 65 I HN 0.355 nan 8.210 nan 0.000 0.438 66 L N 6.109 127.301 121.223 -0.052 0.000 2.282 66 L HA 0.719 5.070 4.340 0.018 0.000 0.288 66 L C -0.115 176.746 176.870 -0.016 0.000 1.033 66 L CA 0.552 55.393 54.840 0.002 0.000 0.807 66 L CB 1.379 43.466 42.059 0.047 0.000 1.209 66 L HN 0.803 nan 8.230 nan 0.000 0.423 67 T N 3.574 118.112 114.554 -0.025 0.000 2.840 67 T HA 0.438 4.799 4.350 0.018 0.000 0.317 67 T C 0.444 175.203 174.700 0.099 0.000 1.401 67 T CA -0.551 61.559 62.100 0.017 0.000 1.028 67 T CB 1.176 70.048 68.868 0.006 0.000 1.317 67 T HN 0.711 nan 8.240 nan 0.000 0.495 68 R N 1.064 121.631 120.500 0.112 0.000 2.334 68 R HA 0.217 4.567 4.340 0.018 0.000 0.216 68 R C 0.715 177.100 176.300 0.142 0.000 0.905 68 R CA -0.377 55.808 56.100 0.142 0.000 1.064 68 R CB 0.092 30.434 30.300 0.068 0.000 1.046 68 R HN 0.455 nan 8.270 nan 0.000 0.508 69 N N 2.385 121.167 118.700 0.136 0.000 2.440 69 N HA -0.018 4.732 4.740 0.018 0.000 0.265 69 N C -1.889 173.706 175.510 0.141 0.000 1.239 69 N CA -1.162 51.950 53.050 0.103 0.000 0.909 69 N CB 1.348 39.884 38.487 0.082 0.000 1.066 69 N HN -0.147 nan 8.380 nan 0.000 0.474 70 P HA -0.190 nan 4.420 nan 0.000 0.218 70 P C -0.401 176.896 177.300 -0.006 0.000 1.147 70 P CA 1.022 64.077 63.100 -0.074 0.000 0.827 70 P CB -0.084 31.582 31.700 -0.058 0.000 0.778 71 E N 0.859 121.102 120.200 0.072 0.000 2.900 71 E HA -0.180 4.180 4.350 0.018 0.000 0.259 71 E C 0.306 176.986 176.600 0.133 0.000 0.918 71 E CA 0.426 56.871 56.400 0.075 0.000 0.960 71 E CB 0.089 29.827 29.700 0.062 0.000 0.908 71 E HN 0.382 nan 8.360 nan 0.000 0.511 72 E N 2.757 122.998 120.200 0.068 0.000 2.358 72 E HA -0.086 4.275 4.350 0.018 0.000 0.195 72 E C 0.275 176.877 176.600 0.002 0.000 1.010 72 E CA 0.863 57.306 56.400 0.072 0.000 0.856 72 E CB 0.022 29.733 29.700 0.017 0.000 0.795 72 E HN 0.621 nan 8.360 nan 0.000 0.504 73 K N -1.230 119.161 120.400 -0.015 0.000 2.571 73 K HA 0.428 4.759 4.320 0.018 0.000 0.289 73 K C -0.342 176.235 176.600 -0.038 0.000 1.028 73 K CA -0.649 55.602 56.287 -0.060 0.000 0.895 73 K CB 1.283 33.752 32.500 -0.052 0.000 1.534 73 K HN -0.181 nan 8.250 nan 0.000 0.421 74 I N -0.691 119.848 120.570 -0.050 0.000 3.780 74 I HA 0.198 4.379 4.170 0.018 0.000 0.271 74 I C -0.094 176.037 176.117 0.023 0.000 0.736 74 I CA -0.435 60.862 61.300 -0.005 0.000 2.760 74 I CB 0.260 38.247 38.000 -0.022 0.000 1.523 74 I HN 0.581 nan 8.210 nan 0.000 0.513 75 D N 0.603 121.023 120.400 0.034 0.000 2.384 75 D HA 0.234 4.885 4.640 0.018 0.000 0.257 75 D C 0.695 177.006 176.300 0.019 0.000 1.226 75 D CA 0.006 54.044 54.000 0.064 0.000 1.129 75 D CB -0.255 40.645 40.800 0.166 0.000 1.197 75 D HN 0.353 nan 8.370 nan 0.000 0.571 76 G N 0.022 108.843 108.800 0.036 0.000 3.471 76 G HA2 0.435 4.405 3.960 0.018 0.000 0.254 76 G HA3 0.435 4.405 3.960 0.018 0.000 0.254 76 G C -0.039 174.854 174.900 -0.011 0.000 1.199 76 G CA -0.086 45.025 45.100 0.018 0.000 1.683 76 G HN 0.203 nan 8.290 nan 0.000 0.625 77 V N -3.577 116.301 119.914 -0.061 0.000 3.102 77 V HA 0.933 5.064 4.120 0.018 0.000 0.312 77 V C -0.133 175.869 176.094 -0.153 0.000 1.135 77 V CA -1.459 60.763 62.300 -0.130 0.000 1.022 77 V CB 1.544 33.202 31.823 -0.274 0.000 1.056 77 V HN 0.389 nan 8.190 nan 0.000 0.436 78 A N 0.924 123.639 122.820 -0.174 0.000 2.301 78 A HA 0.787 5.118 4.320 0.018 0.000 0.312 78 A C 0.192 177.537 177.584 -0.398 0.000 1.182 78 A CA -0.385 51.486 52.037 -0.277 0.000 0.826 78 A CB 0.670 19.527 19.000 -0.238 0.000 1.134 78 A HN 1.002 nan 8.150 nan 0.000 0.501 79 T N 2.332 116.543 114.554 -0.571 0.000 2.829 79 T HA 0.625 4.986 4.350 0.018 0.000 0.282 79 T C -0.960 173.174 174.700 -0.944 0.000 0.990 79 T CA 0.314 62.082 62.100 -0.554 0.000 1.028 79 T CB 0.115 68.755 68.868 -0.380 0.000 0.951 79 T HN 0.359 nan 8.240 nan 0.000 0.460 80 F N 1.113 120.804 119.950 -0.432 0.000 2.551 80 F HA 0.397 4.934 4.527 0.016 0.000 0.316 80 F C 1.202 176.722 175.800 -0.466 0.000 1.089 80 F CA -0.936 56.853 58.000 -0.351 0.000 0.915 80 F CB 1.692 40.581 39.000 -0.185 0.000 1.186 80 F HN 0.656 nan 8.300 nan 0.000 0.456 81 H N 0.182 119.329 119.070 0.129 0.000 2.652 81 H HA 0.199 4.766 4.556 0.018 0.000 0.274 81 H C -0.770 174.600 175.328 0.070 0.000 1.021 81 H CA 0.244 56.335 56.048 0.071 0.000 1.187 81 H CB 0.413 30.190 29.762 0.026 0.000 1.505 81 H HN 0.699 nan 8.280 nan 0.000 0.530 82 D N -1.886 118.613 120.400 0.165 0.000 2.671 82 D HA 0.022 4.673 4.640 0.018 0.000 0.273 82 D C 0.804 177.136 176.300 0.054 0.000 1.264 82 D CA -0.707 53.346 54.000 0.088 0.000 0.788 82 D CB 0.999 41.839 40.800 0.067 0.000 1.324 82 D HN -0.240 nan 8.370 nan 0.000 0.424 83 V N 0.174 120.050 119.914 -0.063 0.000 2.255 83 V HA -0.262 3.868 4.120 0.018 0.000 0.247 83 V C 2.468 178.462 176.094 -0.166 0.000 1.051 83 V CA 2.520 64.675 62.300 -0.241 0.000 1.018 83 V CB -0.899 30.646 31.823 -0.464 0.000 0.641 83 V HN 0.712 nan 8.190 nan 0.000 0.445 84 Q N 0.191 119.919 119.800 -0.120 0.000 2.152 84 Q HA -0.222 4.128 4.340 0.018 0.000 0.206 84 Q C 2.435 178.457 176.000 0.037 0.000 0.985 84 Q CA 2.258 58.019 55.803 -0.070 0.000 0.863 84 Q CB -0.750 27.973 28.738 -0.026 0.000 0.904 84 Q HN 0.599 nan 8.270 nan 0.000 0.422 85 S N -1.594 114.170 115.700 0.107 0.000 2.368 85 S HA -0.121 4.360 4.470 0.018 0.000 0.225 85 S C 1.786 176.539 174.600 0.255 0.000 1.030 85 S CA 1.322 59.662 58.200 0.233 0.000 0.999 85 S CB -0.299 63.098 63.200 0.328 0.000 0.844 85 S HN 0.306 nan 8.310 nan 0.000 0.459 86 V N 2.260 122.224 119.914 0.082 0.000 2.307 86 V HA -0.134 3.996 4.120 0.018 0.000 0.245 86 V C 2.407 178.576 176.094 0.124 0.000 1.045 86 V CA 1.804 64.007 62.300 -0.162 0.000 1.024 86 V CB -0.785 30.981 31.823 -0.096 0.000 0.651 86 V HN 0.474 nan 8.190 nan 0.000 0.449 87 L N -0.114 121.189 121.223 0.133 0.000 2.079 87 L HA -0.203 4.147 4.340 0.018 0.000 0.210 87 L C 2.388 179.391 176.870 0.222 0.000 1.081 87 L CA 1.588 56.523 54.840 0.158 0.000 0.752 87 L CB -0.802 41.219 42.059 -0.063 0.000 0.896 87 L HN 0.353 nan 8.230 nan 0.000 0.433 88 D N -0.847 119.658 120.400 0.175 0.000 2.117 88 D HA -0.218 4.433 4.640 0.018 0.000 0.198 88 D C 1.721 178.138 176.300 0.194 0.000 0.982 88 D CA 1.062 55.156 54.000 0.156 0.000 0.828 88 D CB -0.243 40.645 40.800 0.147 0.000 0.967 88 D HN 0.424 nan 8.370 nan 0.000 0.464 89 W N 0.881 122.248 121.300 0.112 0.000 2.335 89 W HA -0.311 4.358 4.660 0.015 0.000 0.311 89 W C 2.311 178.883 176.519 0.088 0.000 1.213 89 W CA 1.451 58.875 57.345 0.131 0.000 1.274 89 W CB -0.667 28.910 29.460 0.195 0.000 1.148 89 W HN 0.014 nan 8.180 nan 0.000 0.498 90 Y N 1.521 121.984 120.300 0.271 0.000 2.165 90 Y HA -0.277 4.283 4.550 0.016 0.000 0.286 90 Y C 2.459 178.293 175.900 -0.110 0.000 1.155 90 Y CA 2.536 60.680 58.100 0.073 0.000 1.164 90 Y CB -0.938 37.623 38.460 0.169 0.000 0.978 90 Y HN -0.090 nan 8.280 nan 0.000 0.513 91 S N 0.177 115.746 115.700 -0.218 0.000 2.402 91 S HA -0.083 4.397 4.470 0.018 0.000 0.229 91 S C 1.988 176.404 174.600 -0.307 0.000 1.021 91 S CA 0.878 58.893 58.200 -0.308 0.000 0.974 91 S CB -0.599 62.548 63.200 -0.088 0.000 0.800 91 S HN 0.595 nan 8.310 nan 0.000 0.484 92 A N 0.665 123.310 122.820 -0.292 0.000 2.238 92 A HA 0.220 4.550 4.320 0.018 0.000 0.208 92 A C 0.788 178.151 177.584 -0.368 0.000 1.177 92 A CA 0.007 51.877 52.037 -0.277 0.000 0.804 92 A CB -0.125 18.748 19.000 -0.211 0.000 0.823 92 A HN 0.588 nan 8.150 nan 0.000 0.482 93 Q N -2.738 116.772 119.800 -0.484 0.000 2.683 93 Q HA 0.705 5.055 4.340 0.018 0.000 0.302 93 Q C -0.439 175.350 176.000 -0.352 0.000 1.042 93 Q CA -0.541 54.994 55.803 -0.446 0.000 0.773 93 Q CB 0.594 28.928 28.738 -0.673 0.000 1.508 93 Q HN -0.060 nan 8.270 nan 0.000 0.459 94 E N -0.618 119.448 120.200 -0.223 0.000 2.526 94 E HA 0.278 4.638 4.350 0.018 0.000 0.208 94 E C -0.768 175.818 176.600 -0.024 0.000 0.997 94 E CA -0.004 56.317 56.400 -0.132 0.000 0.961 94 E CB 0.696 30.348 29.700 -0.080 0.000 1.030 94 E HN 0.395 nan 8.360 nan 0.000 0.483 95 K N 0.828 121.244 120.400 0.027 0.000 2.154 95 K HA 0.240 4.571 4.320 0.018 0.000 0.264 95 K C -0.185 176.590 176.600 0.293 0.000 1.008 95 K CA -0.690 55.729 56.287 0.221 0.000 0.937 95 K CB 0.579 33.241 32.500 0.269 0.000 1.002 95 K HN -0.041 nan 8.250 nan 0.000 0.469 96 N N 1.377 120.268 118.700 0.319 0.000 2.479 96 N HA 0.066 4.816 4.740 0.018 0.000 0.257 96 N C -0.918 174.610 175.510 0.030 0.000 1.232 96 N CA -0.206 52.880 53.050 0.060 0.000 0.920 96 N CB 0.341 38.627 38.487 -0.334 0.000 1.105 96 N HN 0.261 nan 8.380 nan 0.000 0.444 97 L N 2.961 124.097 121.223 -0.146 0.000 2.305 97 L HA 0.402 4.752 4.340 0.018 0.000 0.284 97 L C -1.555 175.051 176.870 -0.439 0.000 1.013 97 L CA -0.579 54.165 54.840 -0.160 0.000 0.819 97 L CB 0.405 42.354 42.059 -0.183 0.000 1.227 97 L HN 0.376 nan 8.230 nan 0.000 0.417 98 Y N 5.851 126.116 120.300 -0.059 0.000 2.353 98 Y HA 0.458 5.018 4.550 0.016 0.000 0.340 98 Y C 0.059 175.918 175.900 -0.067 0.000 0.972 98 Y CA -0.839 57.231 58.100 -0.050 0.000 1.157 98 Y CB 1.090 39.513 38.460 -0.063 0.000 1.157 98 Y HN 0.330 nan 8.280 nan 0.000 0.495 99 I N 5.587 126.194 120.570 0.061 0.000 2.322 99 I HA 0.034 4.214 4.170 0.018 0.000 0.292 99 I C 0.969 177.243 176.117 0.261 0.000 1.060 99 I CA -0.195 61.105 61.300 -0.000 0.000 1.309 99 I CB 0.640 38.662 38.000 0.036 0.000 1.415 99 I HN 0.600 nan 8.210 nan 0.000 0.492 100 V N 3.355 123.351 119.914 0.137 0.000 3.578 100 V HA 0.742 4.872 4.120 0.018 0.000 0.290 100 V C 0.596 176.708 176.094 0.029 0.000 1.376 100 V CA 0.394 62.869 62.300 0.293 0.000 1.083 100 V CB 0.142 32.198 31.823 0.388 0.000 0.911 100 V HN 0.870 nan 8.190 nan 0.000 0.433 101 G N -1.755 106.713 108.800 -0.552 0.000 2.340 101 G HA2 0.569 4.540 3.960 0.018 0.000 0.300 101 G HA3 0.569 4.540 3.960 0.018 0.000 0.300 101 G C -0.238 174.227 174.900 -0.726 0.000 1.488 101 G CA 0.091 44.702 45.100 -0.815 0.000 0.878 101 G HN 1.797 nan 8.290 nan 0.000 0.618 102 G N -0.087 108.374 108.800 -0.565 0.000 3.209 102 G HA2 0.202 4.173 3.960 0.018 0.000 0.686 102 G HA3 0.202 4.173 3.960 0.018 0.000 0.686 102 G C 0.670 175.378 174.900 -0.320 0.000 1.065 102 G CA 0.597 45.515 45.100 -0.304 0.000 0.812 102 G HN 1.271 nan 8.290 nan 0.000 0.573 103 K N 1.035 121.388 120.400 -0.080 0.000 2.044 103 K HA -0.208 4.123 4.320 0.018 0.000 0.210 103 K C 2.339 178.889 176.600 -0.083 0.000 1.049 103 K CA 2.349 58.627 56.287 -0.014 0.000 0.927 103 K CB -0.128 32.356 32.500 -0.027 0.000 0.713 103 K HN 0.708 nan 8.250 nan 0.000 0.443 104 Q N -0.035 119.712 119.800 -0.088 0.000 2.124 104 Q HA -0.153 4.197 4.340 0.018 0.000 0.202 104 Q C 2.129 178.097 176.000 -0.053 0.000 0.977 104 Q CA 1.425 57.185 55.803 -0.071 0.000 0.850 104 Q CB -0.055 28.651 28.738 -0.053 0.000 0.901 104 Q HN 0.273 nan 8.270 nan 0.000 0.429 105 I N -0.508 120.008 120.570 -0.090 0.000 2.315 105 I HA -0.205 3.976 4.170 0.018 0.000 0.248 105 I C 1.571 177.744 176.117 0.092 0.000 1.117 105 I CA 1.154 62.448 61.300 -0.011 0.000 1.404 105 I CB -0.232 37.678 38.000 -0.150 0.000 1.071 105 I HN 0.102 nan 8.210 nan 0.000 0.419 106 F N 0.397 120.339 119.950 -0.014 0.000 2.102 106 F HA -0.236 4.303 4.527 0.019 0.000 0.298 106 F C 2.695 178.392 175.800 -0.172 0.000 1.105 106 F CA 1.615 59.563 58.000 -0.086 0.000 1.239 106 F CB -1.174 37.643 39.000 -0.305 0.000 0.991 106 F HN 0.154 nan 8.300 nan 0.000 0.474 107 Q N 0.000 119.767 119.800 -0.055 0.000 2.096 107 Q HA -0.189 4.162 4.340 0.018 0.000 0.204 107 Q C 2.321 178.259 176.000 -0.103 0.000 0.982 107 Q CA 1.684 57.386 55.803 -0.168 0.000 0.850 107 Q CB -0.278 28.355 28.738 -0.175 0.000 0.901 107 Q HN 0.355 nan 8.270 nan 0.000 0.422 108 A N -0.397 122.403 122.820 -0.035 0.000 1.933 108 A HA -0.136 4.195 4.320 0.018 0.000 0.218 108 A C 1.406 178.894 177.584 -0.159 0.000 1.175 108 A CA 1.124 53.098 52.037 -0.106 0.000 0.628 108 A CB -0.521 18.400 19.000 -0.132 0.000 0.814 108 A HN 0.485 nan 8.150 nan 0.000 0.444 109 F N -0.541 119.457 119.950 0.080 0.000 2.727 109 F HA 0.179 4.718 4.527 0.019 0.000 0.302 109 F C 1.899 177.782 175.800 0.139 0.000 1.097 109 F CA 0.169 58.293 58.000 0.207 0.000 1.330 109 F CB 0.100 39.190 39.000 0.150 0.000 1.084 109 F HN 0.243 nan 8.300 nan 0.000 0.578 110 E N 0.906 121.125 120.200 0.031 0.000 2.130 110 E HA -0.205 4.156 4.350 0.018 0.000 0.196 110 E C -0.779 175.738 176.600 -0.137 0.000 0.998 110 E CA 1.349 57.593 56.400 -0.259 0.000 0.806 110 E CB -0.896 28.330 29.700 -0.790 0.000 0.738 110 E HN 0.296 nan 8.360 nan 0.000 0.459 111 P HA -0.113 nan 4.420 nan 0.000 0.230 111 P C -0.047 176.971 177.300 -0.469 0.000 1.158 111 P CA 1.085 63.928 63.100 -0.429 0.000 0.769 111 P CB 0.070 31.316 31.700 -0.755 0.000 0.807 112 Y N -1.966 118.438 120.300 0.172 0.000 2.481 112 Y HA 0.254 4.815 4.550 0.018 0.000 0.247 112 Y C 0.921 176.953 175.900 0.220 0.000 1.151 112 Y CA -0.632 57.572 58.100 0.173 0.000 1.238 112 Y CB -0.476 38.069 38.460 0.142 0.000 1.179 112 Y HN -0.198 nan 8.280 nan 0.000 0.524 113 L N 1.575 123.053 121.223 0.425 0.000 2.416 113 L HA 0.051 4.401 4.340 0.018 0.000 0.272 113 L C 0.629 177.740 176.870 0.402 0.000 1.161 113 L CA 0.216 55.329 54.840 0.455 0.000 0.845 113 L CB 0.754 43.213 42.059 0.666 0.000 1.119 113 L HN 0.245 nan 8.230 nan 0.000 0.464 114 D N 1.274 121.843 120.400 0.282 0.000 2.338 114 D HA 0.032 4.682 4.640 0.018 0.000 0.208 114 D C 0.481 176.953 176.300 0.286 0.000 0.997 114 D CA 0.739 54.858 54.000 0.199 0.000 0.880 114 D CB 0.973 41.849 40.800 0.127 0.000 0.980 114 D HN 0.643 nan 8.370 nan 0.000 0.509 115 E N 0.276 120.683 120.200 0.345 0.000 2.407 115 E HA 0.359 4.719 4.350 0.018 0.000 0.279 115 E C -1.604 175.132 176.600 0.227 0.000 1.012 115 E CA -0.750 55.851 56.400 0.335 0.000 0.800 115 E CB 2.435 32.261 29.700 0.210 0.000 1.276 115 E HN -0.164 nan 8.360 nan 0.000 0.452 116 V N 0.308 120.271 119.914 0.082 0.000 2.735 116 V HA 0.701 4.832 4.120 0.018 0.000 0.310 116 V C -0.587 175.393 176.094 -0.190 0.000 1.061 116 V CA -0.734 61.545 62.300 -0.035 0.000 0.913 116 V CB 1.512 33.242 31.823 -0.155 0.000 1.005 116 V HN 0.688 nan 8.190 nan 0.000 0.428 117 I N 4.143 124.534 120.570 -0.297 0.000 2.495 117 I HA 0.469 4.650 4.170 0.018 0.000 0.277 117 I C -0.805 174.906 176.117 -0.676 0.000 1.045 117 I CA -0.634 60.363 61.300 -0.504 0.000 1.135 117 I CB 1.830 39.597 38.000 -0.389 0.000 1.241 117 I HN 0.471 nan 8.210 nan 0.000 0.469 118 V N 4.278 123.667 119.914 -0.875 0.000 2.398 118 V HA 0.373 4.503 4.120 0.018 0.000 0.286 118 V C 0.370 175.954 176.094 -0.851 0.000 1.026 118 V CA -0.441 61.096 62.300 -1.273 0.000 0.868 118 V CB 1.640 32.537 31.823 -1.544 0.000 0.982 118 V HN 0.604 nan 8.190 nan 0.000 0.443 119 T N 4.568 118.651 114.554 -0.785 0.000 2.767 119 T HA 0.354 4.714 4.350 0.018 0.000 0.288 119 T C -0.187 174.138 174.700 -0.625 0.000 0.963 119 T CA -0.213 61.567 62.100 -0.534 0.000 1.019 119 T CB -0.021 68.558 68.868 -0.481 0.000 0.923 119 T HN 0.596 nan 8.240 nan 0.000 0.468 120 H N 3.963 122.842 119.070 -0.319 0.000 2.724 120 H HA 0.300 4.867 4.556 0.018 0.000 0.278 120 H C 0.124 175.170 175.328 -0.471 0.000 1.159 120 H CA -0.312 55.551 56.048 -0.308 0.000 1.254 120 H CB 0.439 30.104 29.762 -0.161 0.000 1.412 120 H HN 0.490 nan 8.280 nan 0.000 0.488 121 I N 3.779 124.097 120.570 -0.420 0.000 2.436 121 I HA -0.023 4.157 4.170 0.018 0.000 0.289 121 I C 0.510 176.437 176.117 -0.317 0.000 1.083 121 I CA -0.158 60.864 61.300 -0.464 0.000 1.372 121 I CB 0.263 37.806 38.000 -0.762 0.000 1.408 121 I HN 0.486 nan 8.210 nan 0.000 0.516 122 H N 6.247 125.313 119.070 -0.006 0.000 2.998 122 H HA 0.544 5.111 4.556 0.018 0.000 0.241 122 H C 0.111 175.416 175.328 -0.039 0.000 1.852 122 H CA -0.364 55.698 56.048 0.023 0.000 1.419 122 H CB 0.094 29.929 29.762 0.123 0.000 1.793 122 H HN 0.748 nan 8.280 nan 0.000 0.553 123 A N 2.005 124.781 122.820 -0.074 0.000 2.586 123 A HA 0.615 4.945 4.320 0.018 0.000 0.290 123 A C -1.010 176.489 177.584 -0.142 0.000 1.086 123 A CA -1.062 50.862 52.037 -0.188 0.000 0.665 123 A CB 1.442 20.014 19.000 -0.714 0.000 1.279 123 A HN 0.532 nan 8.150 nan 0.000 0.423 124 R N 0.233 120.683 120.500 -0.083 0.000 2.409 124 R HA 0.594 4.944 4.340 0.018 0.000 0.313 124 R C -0.583 175.716 176.300 -0.001 0.000 0.953 124 R CA -0.517 55.576 56.100 -0.012 0.000 0.849 124 R CB 1.834 32.157 30.300 0.039 0.000 1.171 124 R HN 0.912 nan 8.270 nan 0.000 0.458 125 V N -1.103 118.826 119.914 0.025 0.000 3.158 125 V HA 0.515 4.646 4.120 0.018 0.000 0.315 125 V C -0.281 175.852 176.094 0.064 0.000 1.148 125 V CA -1.105 61.232 62.300 0.062 0.000 1.042 125 V CB 2.016 33.905 31.823 0.110 0.000 1.101 125 V HN 0.734 nan 8.190 nan 0.000 0.448 126 E N 0.510 120.742 120.200 0.054 0.000 2.194 126 E HA 0.599 4.960 4.350 0.018 0.000 0.284 126 E C -0.083 176.508 176.600 -0.016 0.000 1.035 126 E CA -0.006 56.414 56.400 0.034 0.000 0.836 126 E CB 0.869 30.591 29.700 0.037 0.000 1.070 126 E HN 1.167 nan 8.360 nan 0.000 0.401 127 G N 2.751 111.515 108.800 -0.061 0.000 2.533 127 G HA2 0.286 4.257 3.960 0.018 0.000 0.304 127 G HA3 0.286 4.257 3.960 0.018 0.000 0.304 127 G C -0.492 174.324 174.900 -0.141 0.000 1.263 127 G CA -0.636 44.358 45.100 -0.176 0.000 0.964 127 G HN 0.669 nan 8.290 nan 0.000 0.479 128 D N -1.611 118.715 120.400 -0.124 0.000 2.500 128 D HA 0.182 4.832 4.640 0.018 0.000 0.217 128 D C 0.380 176.682 176.300 0.002 0.000 1.159 128 D CA -0.013 53.983 54.000 -0.007 0.000 0.828 128 D CB 0.813 41.611 40.800 -0.003 0.000 1.039 128 D HN 0.235 nan 8.370 nan 0.000 0.512 129 T N 0.092 114.563 114.554 -0.139 0.000 2.928 129 T HA 0.419 4.780 4.350 0.018 0.000 0.296 129 T C -1.344 173.233 174.700 -0.205 0.000 1.000 129 T CA -0.494 61.568 62.100 -0.064 0.000 0.989 129 T CB 1.258 70.096 68.868 -0.049 0.000 1.005 129 T HN -0.065 nan 8.240 nan 0.000 0.442 130 Y N 0.920 121.246 120.300 0.043 0.000 2.509 130 Y HA 0.604 5.165 4.550 0.018 0.000 0.341 130 Y C 0.096 176.023 175.900 0.046 0.000 1.038 130 Y CA -1.506 56.639 58.100 0.076 0.000 1.089 130 Y CB 1.150 39.645 38.460 0.059 0.000 1.241 130 Y HN 0.667 nan 8.280 nan 0.000 0.468 131 F N 6.154 126.158 119.950 0.090 0.000 2.578 131 F HA 0.205 4.742 4.527 0.017 0.000 0.376 131 F C -1.998 173.754 175.800 -0.080 0.000 1.085 131 F CA -2.431 55.497 58.000 -0.120 0.000 1.260 131 F CB 0.627 39.439 39.000 -0.313 0.000 1.095 131 F HN 0.196 nan 8.300 nan 0.000 0.573 132 P HA 0.123 nan 4.420 nan 0.000 0.268 132 P C -1.130 175.818 177.300 -0.588 0.000 1.541 132 P CA -0.105 62.648 63.100 -0.578 0.000 1.093 132 P CB 0.371 31.753 31.700 -0.530 0.000 1.551 133 A N 3.547 126.279 122.820 -0.147 0.000 3.004 133 A HA 0.215 4.546 4.320 0.018 0.000 0.286 133 A C 0.584 178.194 177.584 0.044 0.000 1.632 133 A CA -0.220 51.874 52.037 0.096 0.000 1.339 133 A CB -0.509 18.635 19.000 0.240 0.000 1.136 133 A HN 0.336 nan 8.150 nan 0.000 0.577 134 E N 0.413 120.583 120.200 -0.050 0.000 2.609 134 E HA 0.265 4.625 4.350 0.018 0.000 0.208 134 E C -0.985 175.634 176.600 0.032 0.000 1.013 134 E CA -0.061 56.318 56.400 -0.036 0.000 1.093 134 E CB 0.245 29.873 29.700 -0.120 0.000 1.129 134 E HN 0.558 nan 8.360 nan 0.000 0.450 135 F N 1.311 121.299 119.950 0.064 0.000 2.404 135 F HA 0.213 4.751 4.527 0.017 0.000 0.339 135 F C 0.600 176.472 175.800 0.119 0.000 1.105 135 F CA -1.902 56.160 58.000 0.104 0.000 1.087 135 F CB 1.142 40.208 39.000 0.110 0.000 1.143 135 F HN -0.131 nan 8.300 nan 0.000 0.491 136 D N 5.302 125.970 120.400 0.447 0.000 2.470 136 D HA 0.082 4.733 4.640 0.018 0.000 0.226 136 D C 1.385 177.821 176.300 0.227 0.000 1.196 136 D CA 0.223 54.375 54.000 0.254 0.000 0.979 136 D CB 0.178 41.096 40.800 0.196 0.000 1.059 136 D HN 0.569 nan 8.370 nan 0.000 0.515 137 L N 2.349 123.682 121.223 0.183 0.000 2.103 137 L HA -0.272 4.079 4.340 0.018 0.000 0.215 137 L C 2.438 179.391 176.870 0.138 0.000 1.080 137 L CA 1.441 56.358 54.840 0.127 0.000 0.764 137 L CB -0.607 41.514 42.059 0.103 0.000 0.890 137 L HN 0.352 nan 8.230 nan 0.000 0.435 138 S N -0.118 115.649 115.700 0.111 0.000 2.462 138 S HA -0.171 4.309 4.470 0.018 0.000 0.243 138 S C 1.781 176.417 174.600 0.061 0.000 1.003 138 S CA 0.984 59.230 58.200 0.077 0.000 0.970 138 S CB -0.143 63.093 63.200 0.060 0.000 0.762 138 S HN 0.268 nan 8.310 nan 0.000 0.510 139 L N -0.021 121.253 121.223 0.085 0.000 2.395 139 L HA 0.425 4.776 4.340 0.018 0.000 0.218 139 L C 0.160 176.892 176.870 -0.230 0.000 1.130 139 L CA 0.906 55.718 54.840 -0.048 0.000 0.826 139 L CB -0.562 41.475 42.059 -0.037 0.000 0.941 139 L HN 0.301 nan 8.230 nan 0.000 0.451 140 F N -0.816 119.074 119.950 -0.100 0.000 2.523 140 F HA 0.430 4.968 4.527 0.017 0.000 0.329 140 F C 0.323 176.093 175.800 -0.050 0.000 1.061 140 F CA -1.016 56.926 58.000 -0.097 0.000 0.967 140 F CB 1.334 40.232 39.000 -0.171 0.000 1.218 140 F HN -0.073 nan 8.300 nan 0.000 0.480 141 E N -0.364 119.926 120.200 0.150 0.000 2.234 141 E HA 0.420 4.781 4.350 0.018 0.000 0.266 141 E C -1.482 175.180 176.600 0.103 0.000 0.877 141 E CA -1.000 55.454 56.400 0.091 0.000 0.758 141 E CB 1.569 31.296 29.700 0.044 0.000 1.170 141 E HN 0.371 nan 8.360 nan 0.000 0.415 142 T N 2.731 117.331 114.554 0.077 0.000 2.751 142 T HA 0.072 4.432 4.350 0.018 0.000 0.290 142 T C 1.302 176.046 174.700 0.073 0.000 0.919 142 T CA -0.178 61.968 62.100 0.075 0.000 1.136 142 T CB 0.823 69.720 68.868 0.049 0.000 0.875 142 T HN 0.539 nan 8.240 nan 0.000 0.532 143 V N 1.478 121.450 119.914 0.096 0.000 2.649 143 V HA 0.219 4.349 4.120 0.018 0.000 0.248 143 V C 0.808 176.937 176.094 0.057 0.000 1.054 143 V CA 0.889 63.232 62.300 0.072 0.000 1.073 143 V CB -0.708 31.162 31.823 0.080 0.000 0.699 143 V HN 0.915 nan 8.190 nan 0.000 0.463 144 S N -0.539 115.218 115.700 0.095 0.000 2.686 144 S HA 0.605 5.085 4.470 0.018 0.000 0.273 144 S C -0.766 173.929 174.600 0.157 0.000 1.060 144 S CA -0.038 58.210 58.200 0.080 0.000 0.845 144 S CB 1.180 64.389 63.200 0.015 0.000 1.086 144 S HN 1.885 nan 8.310 nan 0.000 0.461 145 S N 0.102 115.877 115.700 0.124 0.000 2.533 145 S HA 0.795 5.275 4.470 0.018 0.000 0.271 145 S C -1.444 173.236 174.600 0.133 0.000 1.143 145 S CA -1.070 57.230 58.200 0.168 0.000 0.891 145 S CB 1.496 64.770 63.200 0.123 0.000 1.105 145 S HN 1.170 nan 8.310 nan 0.000 0.468 146 K N 1.151 121.657 120.400 0.177 0.000 2.318 146 K HA 0.728 5.059 4.320 0.018 0.000 0.249 146 K C -1.584 175.121 176.600 0.175 0.000 0.942 146 K CA -0.859 55.492 56.287 0.107 0.000 0.808 146 K CB 1.539 34.048 32.500 0.014 0.000 1.189 146 K HN 0.457 nan 8.250 nan 0.000 0.428 147 F N 1.867 121.741 119.950 -0.128 0.000 2.422 147 F HA 0.399 4.937 4.527 0.018 0.000 0.333 147 F C -1.263 174.316 175.800 -0.368 0.000 1.095 147 F CA -0.731 57.199 58.000 -0.118 0.000 1.038 147 F CB 0.970 39.919 39.000 -0.084 0.000 1.156 147 F HN 0.463 nan 8.300 nan 0.000 0.483 148 Y N 3.622 123.229 120.300 -1.156 0.000 2.376 148 Y HA 0.234 4.795 4.550 0.018 0.000 0.326 148 Y C 0.407 175.560 175.900 -1.244 0.000 0.970 148 Y CA -0.966 56.472 58.100 -1.103 0.000 1.248 148 Y CB 1.592 39.127 38.460 -1.541 0.000 1.117 148 Y HN 0.593 nan 8.280 nan 0.000 0.476 149 T N 4.227 118.393 114.554 -0.646 0.000 2.930 149 T HA 0.137 4.498 4.350 0.018 0.000 0.306 149 T C 0.080 174.647 174.700 -0.222 0.000 1.045 149 T CA -0.744 61.133 62.100 -0.372 0.000 1.134 149 T CB 0.157 68.995 68.868 -0.050 0.000 0.961 149 T HN 0.672 nan 8.240 nan 0.000 0.545 150 K N 3.178 123.505 120.400 -0.122 0.000 2.319 150 K HA 0.383 4.713 4.320 0.018 0.000 0.265 150 K C -0.495 176.090 176.600 -0.026 0.000 1.000 150 K CA -0.557 55.702 56.287 -0.048 0.000 0.943 150 K CB 0.404 32.906 32.500 0.004 0.000 0.950 150 K HN 0.745 nan 8.250 nan 0.000 0.485 151 D N -0.295 120.094 120.400 -0.018 0.000 2.752 151 D HA 0.028 4.679 4.640 0.018 0.000 0.313 151 D C 0.549 176.843 176.300 -0.010 0.000 1.225 151 D CA -0.751 53.244 54.000 -0.009 0.000 0.976 151 D CB 0.444 41.243 40.800 -0.002 0.000 1.443 151 D HN 0.614 nan 8.370 nan 0.000 0.515 152 E N 0.250 120.449 120.200 -0.002 0.000 2.065 152 E HA -0.259 4.102 4.350 0.018 0.000 0.201 152 E C 1.235 177.838 176.600 0.005 0.000 1.016 152 E CA 2.128 58.528 56.400 0.000 0.000 0.818 152 E CB -0.041 29.665 29.700 0.009 0.000 0.749 152 E HN 0.455 nan 8.360 nan 0.000 0.453 153 K N -0.514 119.897 120.400 0.018 0.000 2.418 153 K HA 0.084 4.414 4.320 0.018 0.000 0.195 153 K C -0.008 176.600 176.600 0.013 0.000 1.035 153 K CA 0.409 56.717 56.287 0.035 0.000 1.003 153 K CB 0.189 32.717 32.500 0.047 0.000 0.793 153 K HN 0.086 nan 8.250 nan 0.000 0.494 154 N N 1.566 120.264 118.700 -0.003 0.000 2.790 154 N HA 0.094 4.845 4.740 0.018 0.000 0.256 154 N C -2.344 173.141 175.510 -0.041 0.000 1.409 154 N CA -1.025 52.024 53.050 -0.002 0.000 0.799 154 N CB 1.459 39.989 38.487 0.072 0.000 1.170 154 N HN -0.043 nan 8.380 nan 0.000 0.507 155 P HA -0.129 nan 4.420 nan 0.000 0.226 155 P C -0.578 176.509 177.300 -0.355 0.000 1.146 155 P CA 1.108 64.025 63.100 -0.305 0.000 0.773 155 P CB 0.100 31.522 31.700 -0.463 0.000 0.772 156 Y N -0.233 120.099 120.300 0.053 0.000 2.446 156 Y HA 0.346 4.906 4.550 0.017 0.000 0.345 156 Y C 0.728 176.657 175.900 0.048 0.000 0.984 156 Y CA -1.673 56.456 58.100 0.049 0.000 1.058 156 Y CB 0.777 39.242 38.460 0.008 0.000 1.220 156 Y HN -0.258 nan 8.280 nan 0.000 0.455 157 D N 2.870 123.395 120.400 0.208 0.000 2.362 157 D HA 0.332 4.982 4.640 0.018 0.000 0.242 157 D C -0.666 175.632 176.300 -0.003 0.000 1.132 157 D CA 0.502 54.496 54.000 -0.010 0.000 0.907 157 D CB 0.926 41.850 40.800 0.207 0.000 1.195 157 D HN 0.426 nan 8.370 nan 0.000 0.429 158 F N -2.173 117.575 119.950 -0.337 0.000 2.654 158 F HA 0.508 5.046 4.527 0.018 0.000 0.308 158 F C -0.998 174.659 175.800 -0.238 0.000 1.108 158 F CA -0.923 56.807 58.000 -0.450 0.000 0.957 158 F CB 1.281 40.016 39.000 -0.442 0.000 1.309 158 F HN -0.047 nan 8.300 nan 0.000 0.446 159 T N 3.573 118.148 114.554 0.035 0.000 2.824 159 T HA 0.631 4.991 4.350 0.018 0.000 0.282 159 T C -0.532 174.276 174.700 0.180 0.000 0.993 159 T CA -0.444 61.798 62.100 0.238 0.000 0.967 159 T CB 1.424 70.514 68.868 0.371 0.000 0.960 159 T HN 0.581 nan 8.240 nan 0.000 0.441 160 I N 3.500 124.178 120.570 0.179 0.000 2.330 160 I HA 0.301 4.481 4.170 0.018 0.000 0.289 160 I C 0.171 176.323 176.117 0.059 0.000 1.001 160 I CA -0.655 60.638 61.300 -0.012 0.000 1.193 160 I CB 1.120 39.037 38.000 -0.138 0.000 1.345 160 I HN 0.376 nan 8.210 nan 0.000 0.461 161 Q N 6.117 125.883 119.800 -0.058 0.000 2.322 161 Q HA 0.414 4.765 4.340 0.018 0.000 0.265 161 Q C -1.568 174.347 176.000 -0.141 0.000 0.985 161 Q CA -0.813 54.999 55.803 0.016 0.000 0.849 161 Q CB 2.490 31.262 28.738 0.056 0.000 1.274 161 Q HN 0.440 nan 8.270 nan 0.000 0.449 162 Y N 1.961 122.255 120.300 -0.011 0.000 2.335 162 Y HA 0.349 4.909 4.550 0.017 0.000 0.339 162 Y C 0.185 176.096 175.900 0.018 0.000 0.987 162 Y CA -0.511 57.592 58.100 0.005 0.000 1.140 162 Y CB 1.010 39.492 38.460 0.036 0.000 1.173 162 Y HN 0.242 nan 8.280 nan 0.000 0.486 163 R N 3.419 123.985 120.500 0.109 0.000 2.561 163 R HA 0.527 4.877 4.340 0.018 0.000 0.297 163 R C -0.990 175.470 176.300 0.266 0.000 0.969 163 R CA -1.054 55.132 56.100 0.143 0.000 0.879 163 R CB 2.462 32.789 30.300 0.045 0.000 1.178 163 R HN 0.594 nan 8.270 nan 0.000 0.445 164 K N 1.623 122.181 120.400 0.264 0.000 2.208 164 K HA 0.364 4.694 4.320 0.018 0.000 0.247 164 K C -0.179 176.460 176.600 0.065 0.000 0.953 164 K CA -0.954 55.467 56.287 0.224 0.000 0.837 164 K CB 2.398 34.965 32.500 0.112 0.000 1.131 164 K HN 0.286 nan 8.250 nan 0.000 0.431 165 R N 3.113 123.466 120.500 -0.245 0.000 2.370 165 R HA 0.010 4.360 4.340 0.018 0.000 0.309 165 R C 0.271 176.382 176.300 -0.314 0.000 1.059 165 R CA -0.042 55.617 56.100 -0.734 0.000 0.981 165 R CB 0.451 30.322 30.300 -0.715 0.000 0.972 165 R HN 0.590 nan 8.270 nan 0.000 0.437 166 K N 3.737 123.975 120.400 -0.269 0.000 2.525 166 K HA 0.163 4.494 4.320 0.018 0.000 0.262 166 K C -0.417 176.116 176.600 -0.111 0.000 1.049 166 K CA -0.681 55.528 56.287 -0.129 0.000 0.961 166 K CB 0.294 32.743 32.500 -0.084 0.000 1.258 166 K HN 0.613 nan 8.250 nan 0.000 0.501 167 E N 0.000 120.161 120.200 -0.065 0.000 2.725 167 E HA 0.000 4.361 4.350 0.018 0.000 0.291 167 E CA 0.000 56.372 56.400 -0.047 0.000 0.976 167 E CB 0.000 29.671 29.700 -0.049 0.000 0.812 167 E HN 0.000 nan 8.360 nan 0.000 0.440