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 3ewp_1_B DATA FIRST_RESID 7 DATA SEQUENCE EKPKFLEYKT CVGDLAVVIA KALDEFKEFC IVNAANEHMS HGGGVAKAIA DATA SEQUENCE DFCGPDFVEY CADYVKKHGP QQKLVTPSFV KGIQCVNNVV GPRHGDSNLR DATA SEQUENCE EKLVAAYKSV LVGGVVNYVV PVLSSGIFGV DFKISIDAMR EAFKGCAIRV DATA SEQUENCE LLFSLSQEHI DYFDATCK 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 7 E HA 0.000 nan 4.350 nan 0.000 0.291 7 E C 0.000 176.560 176.600 -0.067 0.000 1.382 7 E CA 0.000 56.370 56.400 -0.049 0.000 0.976 7 E CB 0.000 29.677 29.700 -0.039 0.000 0.812 8 K N 2.179 122.538 120.400 -0.069 0.000 2.559 8 K HA 0.095 4.413 4.320 -0.003 0.000 0.279 8 K C -2.132 174.408 176.600 -0.099 0.000 0.967 8 K CA -0.551 55.687 56.287 -0.081 0.000 1.000 8 K CB 0.310 32.773 32.500 -0.063 0.000 0.890 8 K HN 0.129 nan 8.250 nan 0.000 0.501 9 P HA 0.058 nan 4.420 nan 0.000 0.276 9 P C -0.423 176.760 177.300 -0.196 0.000 1.252 9 P CA -0.259 62.732 63.100 -0.182 0.000 0.802 9 P CB 0.961 32.540 31.700 -0.201 0.000 1.035 10 K N 0.107 120.319 120.400 -0.313 0.000 2.148 10 K HA -0.025 4.293 4.320 -0.003 0.000 0.204 10 K C 0.366 176.907 176.600 -0.099 0.000 1.050 10 K CA 1.374 57.521 56.287 -0.233 0.000 0.942 10 K CB -0.212 32.128 32.500 -0.266 0.000 0.724 10 K HN 0.569 nan 8.250 nan 0.000 0.446 11 F N -3.349 116.587 119.950 -0.023 0.000 2.817 11 F HA 0.261 4.786 4.527 -0.003 0.000 0.317 11 F C -1.263 174.504 175.800 -0.055 0.000 1.168 11 F CA -2.012 55.970 58.000 -0.031 0.000 0.911 11 F CB 0.147 39.139 39.000 -0.014 0.000 1.337 11 F HN -0.359 nan 8.300 nan 0.000 0.464 12 L N 1.882 123.225 121.223 0.201 0.000 2.640 12 L HA 0.208 4.546 4.340 -0.003 0.000 0.280 12 L C -0.500 176.380 176.870 0.016 0.000 1.229 12 L CA 0.900 55.740 54.840 -0.001 0.000 0.919 12 L CB -0.197 41.833 42.059 -0.049 0.000 1.168 12 L HN 0.674 nan 8.230 nan 0.000 0.496 13 E N 4.567 124.695 120.200 -0.120 0.000 2.234 13 E HA 0.348 4.696 4.350 -0.003 0.000 0.266 13 E C -1.552 175.020 176.600 -0.045 0.000 0.877 13 E CA -0.525 55.866 56.400 -0.014 0.000 0.758 13 E CB 1.447 31.154 29.700 0.012 0.000 1.170 13 E HN 0.535 nan 8.360 nan 0.000 0.415 14 Y N 1.320 121.754 120.300 0.224 0.000 2.487 14 Y HA 0.504 5.052 4.550 -0.004 0.000 0.337 14 Y C 0.235 176.271 175.900 0.226 0.000 1.076 14 Y CA -0.678 57.582 58.100 0.267 0.000 1.115 14 Y CB 1.824 40.547 38.460 0.438 0.000 1.235 14 Y HN 0.252 nan 8.280 nan 0.000 0.468 15 K N 0.200 120.835 120.400 0.391 0.000 2.466 15 K HA 0.667 4.985 4.320 -0.003 0.000 0.260 15 K C -1.266 175.438 176.600 0.174 0.000 1.011 15 K CA -0.985 55.435 56.287 0.222 0.000 0.871 15 K CB 2.441 34.985 32.500 0.073 0.000 1.404 15 K HN 0.692 nan 8.250 nan 0.000 0.450 16 T N -2.758 111.864 114.554 0.114 0.000 2.903 16 T HA 0.645 4.993 4.350 -0.003 0.000 0.299 16 T C -1.189 173.538 174.700 0.046 0.000 1.093 16 T CA -0.794 61.355 62.100 0.080 0.000 1.002 16 T CB 1.458 70.404 68.868 0.131 0.000 1.127 16 T HN 0.659 nan 8.240 nan 0.000 0.488 17 C N 2.171 121.507 119.300 0.060 0.000 2.752 17 C HA 0.682 5.140 4.460 -0.003 0.000 0.360 17 C C -1.157 173.877 174.990 0.073 0.000 1.081 17 C CA -0.310 58.731 59.018 0.038 0.000 1.272 17 C CB 0.412 28.145 27.740 -0.012 0.000 1.754 17 C HN 0.936 nan 8.230 nan 0.000 0.483 18 V N 6.079 126.016 119.914 0.038 0.000 2.347 18 V HA 0.951 5.069 4.120 -0.003 0.000 0.280 18 V C 0.767 176.870 176.094 0.016 0.000 1.021 18 V CA 0.934 63.254 62.300 0.033 0.000 0.847 18 V CB 0.800 32.626 31.823 0.005 0.000 0.990 18 V HN 1.394 nan 8.190 nan 0.000 0.444 19 G N 3.941 112.759 108.800 0.031 0.000 2.320 19 G HA2 0.384 4.342 3.960 -0.003 0.000 0.297 19 G HA3 0.384 4.342 3.960 -0.003 0.000 0.297 19 G C -1.587 173.320 174.900 0.012 0.000 1.344 19 G CA -0.549 44.552 45.100 0.003 0.000 0.851 19 G HN 0.758 nan 8.290 nan 0.000 0.567 20 D N -0.646 119.747 120.400 -0.011 0.000 2.371 20 D HA 0.358 4.996 4.640 -0.003 0.000 0.242 20 D C 1.738 177.987 176.300 -0.086 0.000 1.218 20 D CA -0.623 53.371 54.000 -0.010 0.000 0.945 20 D CB 0.917 41.718 40.800 0.000 0.000 1.137 20 D HN 0.484 nan 8.370 nan 0.000 0.464 21 L N 0.991 122.149 121.223 -0.108 0.000 2.043 21 L HA -0.180 4.158 4.340 -0.003 0.000 0.212 21 L C 2.242 178.913 176.870 -0.332 0.000 1.075 21 L CA 2.546 57.211 54.840 -0.291 0.000 0.752 21 L CB -1.026 40.891 42.059 -0.237 0.000 0.891 21 L HN 0.628 nan 8.230 nan 0.000 0.432 22 A N -0.944 121.784 122.820 -0.153 0.000 1.917 22 A HA -0.226 4.092 4.320 -0.003 0.000 0.219 22 A C 2.344 179.874 177.584 -0.090 0.000 1.182 22 A CA 2.634 54.642 52.037 -0.047 0.000 0.633 22 A CB -1.368 17.681 19.000 0.082 0.000 0.819 22 A HN 0.561 nan 8.150 nan 0.000 0.448 23 V N -2.782 117.067 119.914 -0.108 0.000 2.535 23 V HA -0.074 4.044 4.120 -0.003 0.000 0.246 23 V C 2.115 178.105 176.094 -0.175 0.000 1.045 23 V CA 1.779 64.017 62.300 -0.104 0.000 1.058 23 V CB -0.900 30.882 31.823 -0.069 0.000 0.689 23 V HN 0.187 nan 8.190 nan 0.000 0.461 24 V N 0.853 120.607 119.914 -0.267 0.000 2.255 24 V HA -0.251 3.868 4.120 -0.003 0.000 0.247 24 V C 2.614 178.458 176.094 -0.416 0.000 1.051 24 V CA 2.831 64.895 62.300 -0.394 0.000 1.018 24 V CB -0.604 30.796 31.823 -0.704 0.000 0.641 24 V HN 0.501 nan 8.190 nan 0.000 0.445 25 I N 0.227 120.546 120.570 -0.418 0.000 2.208 25 I HA -0.265 3.903 4.170 -0.003 0.000 0.245 25 I C 2.670 178.701 176.117 -0.143 0.000 1.097 25 I CA 1.488 62.601 61.300 -0.312 0.000 1.363 25 I CB -0.629 37.114 38.000 -0.429 0.000 1.051 25 I HN 0.319 nan 8.210 nan 0.000 0.413 26 A N 0.831 123.585 122.820 -0.110 0.000 1.877 26 A HA -0.278 4.040 4.320 -0.003 0.000 0.216 26 A C 2.414 179.942 177.584 -0.093 0.000 1.186 26 A CA 2.022 54.031 52.037 -0.047 0.000 0.620 26 A CB -0.601 18.382 19.000 -0.028 0.000 0.822 26 A HN 0.347 nan 8.150 nan 0.000 0.443 27 K N -0.352 119.954 120.400 -0.157 0.000 2.009 27 K HA -0.167 4.151 4.320 -0.003 0.000 0.210 27 K C 2.179 178.596 176.600 -0.304 0.000 1.049 27 K CA 1.492 57.657 56.287 -0.204 0.000 0.929 27 K CB -0.378 31.994 32.500 -0.214 0.000 0.714 27 K HN 0.369 nan 8.250 nan 0.000 0.440 28 A N 1.273 123.840 122.820 -0.422 0.000 1.902 28 A HA -0.126 4.192 4.320 -0.003 0.000 0.217 28 A C 2.167 179.599 177.584 -0.254 0.000 1.181 28 A CA 1.306 52.956 52.037 -0.646 0.000 0.623 28 A CB -0.581 17.720 19.000 -1.164 0.000 0.818 28 A HN 0.348 nan 8.150 nan 0.000 0.443 29 L N -0.784 120.449 121.223 0.017 0.000 2.083 29 L HA -0.210 4.128 4.340 -0.003 0.000 0.209 29 L C 2.371 179.287 176.870 0.077 0.000 1.083 29 L CA 1.801 56.771 54.840 0.216 0.000 0.752 29 L CB -0.480 41.698 42.059 0.199 0.000 0.899 29 L HN 0.444 nan 8.230 nan 0.000 0.433 30 D N -0.268 120.121 120.400 -0.018 0.000 2.144 30 D HA -0.185 4.453 4.640 -0.003 0.000 0.200 30 D C 2.011 178.279 176.300 -0.053 0.000 0.978 30 D CA 1.288 55.267 54.000 -0.035 0.000 0.833 30 D CB 0.258 41.020 40.800 -0.062 0.000 0.961 30 D HN 0.342 nan 8.370 nan 0.000 0.470 31 E N -1.648 118.466 120.200 -0.143 0.000 2.251 31 E HA 0.018 4.366 4.350 -0.003 0.000 0.194 31 E C 1.278 177.852 176.600 -0.044 0.000 0.964 31 E CA 0.146 56.434 56.400 -0.187 0.000 0.868 31 E CB 0.184 29.654 29.700 -0.383 0.000 0.828 31 E HN 0.295 nan 8.360 nan 0.000 0.481 32 F N 0.702 120.650 119.950 -0.003 0.000 2.505 32 F HA 0.158 4.683 4.527 -0.003 0.000 0.289 32 F C 1.213 177.060 175.800 0.078 0.000 1.101 32 F CA 0.273 58.297 58.000 0.039 0.000 1.446 32 F CB 0.411 39.453 39.000 0.070 0.000 1.123 32 F HN -0.233 nan 8.300 nan 0.000 0.564 33 K N 0.093 120.663 120.400 0.284 0.000 4.018 33 K HA -0.276 4.042 4.320 -0.003 0.000 0.416 33 K C 0.338 177.031 176.600 0.156 0.000 0.464 33 K CA 1.946 58.339 56.287 0.176 0.000 1.816 33 K CB -1.270 31.290 32.500 0.100 0.000 0.928 33 K HN 0.577 nan 8.250 nan 0.000 0.497 34 E N 0.081 120.386 120.200 0.175 0.000 2.335 34 E HA 0.556 4.904 4.350 -0.003 0.000 0.280 34 E C -0.856 175.764 176.600 0.034 0.000 0.918 34 E CA -0.824 55.566 56.400 -0.016 0.000 0.765 34 E CB 1.699 31.337 29.700 -0.103 0.000 1.218 34 E HN 0.089 nan 8.360 nan 0.000 0.425 35 F N -0.040 119.841 119.950 -0.115 0.000 2.741 35 F HA 0.584 5.108 4.527 -0.005 0.000 0.311 35 F C -1.353 174.323 175.800 -0.207 0.000 1.149 35 F CA -1.452 56.422 58.000 -0.209 0.000 0.930 35 F CB 0.806 39.776 39.000 -0.050 0.000 1.312 35 F HN 0.569 nan 8.300 nan 0.000 0.450 36 C N 3.037 122.284 119.300 -0.088 0.000 2.330 36 C HA 0.773 5.231 4.460 -0.003 0.000 0.344 36 C C 0.129 175.279 174.990 0.266 0.000 1.273 36 C CA -0.664 58.329 59.018 -0.042 0.000 1.879 36 C CB -0.404 27.251 27.740 -0.142 0.000 2.376 36 C HN 0.843 nan 8.230 nan 0.000 0.534 37 I N 6.665 127.371 120.570 0.227 0.000 2.365 37 I HA 0.456 4.624 4.170 -0.003 0.000 0.291 37 I C -0.229 176.008 176.117 0.200 0.000 1.004 37 I CA 0.070 61.526 61.300 0.261 0.000 1.311 37 I CB 1.233 39.341 38.000 0.180 0.000 1.401 37 I HN 0.572 nan 8.210 nan 0.000 0.491 38 V N 7.244 127.315 119.914 0.261 0.000 2.465 38 V HA 0.337 4.455 4.120 -0.003 0.000 0.279 38 V C -0.012 176.184 176.094 0.171 0.000 1.045 38 V CA -0.593 61.834 62.300 0.211 0.000 0.938 38 V CB 1.305 33.264 31.823 0.227 0.000 0.986 38 V HN 0.752 nan 8.190 nan 0.000 0.467 39 N N 3.240 122.012 118.700 0.121 0.000 2.399 39 N HA 0.543 5.281 4.740 -0.003 0.000 0.295 39 N C -0.272 175.284 175.510 0.077 0.000 1.048 39 N CA -0.438 52.670 53.050 0.097 0.000 0.886 39 N CB 1.850 40.383 38.487 0.077 0.000 1.185 39 N HN 0.806 nan 8.380 nan 0.000 0.487 40 A N 2.408 125.258 122.820 0.050 0.000 2.671 40 A HA 0.634 4.952 4.320 -0.003 0.000 0.306 40 A C 0.100 177.730 177.584 0.076 0.000 1.473 40 A CA -0.409 51.643 52.037 0.024 0.000 1.155 40 A CB -0.965 18.012 19.000 -0.039 0.000 1.123 40 A HN 0.758 nan 8.150 nan 0.000 0.545 41 A N 3.195 126.089 122.820 0.124 0.000 2.269 41 A HA 0.706 5.024 4.320 -0.003 0.000 0.327 41 A C 0.225 177.920 177.584 0.184 0.000 1.112 41 A CA -0.627 51.529 52.037 0.198 0.000 0.865 41 A CB 0.532 19.676 19.000 0.240 0.000 1.227 41 A HN 0.954 nan 8.150 nan 0.000 0.498 42 N N -1.064 117.750 118.700 0.191 0.000 2.485 42 N HA 0.317 5.055 4.740 -0.003 0.000 0.280 42 N C 0.339 175.909 175.510 0.100 0.000 1.205 42 N CA -0.095 53.055 53.050 0.167 0.000 0.959 42 N CB 0.517 39.119 38.487 0.193 0.000 1.206 42 N HN 0.724 nan 8.380 nan 0.000 0.545 43 E N -1.571 118.650 120.200 0.035 0.000 2.418 43 E HA -0.172 4.176 4.350 -0.003 0.000 0.197 43 E C 0.267 176.727 176.600 -0.233 0.000 1.026 43 E CA 0.798 57.144 56.400 -0.091 0.000 0.862 43 E CB -0.367 29.244 29.700 -0.148 0.000 0.799 43 E HN 0.580 nan 8.360 nan 0.000 0.518 44 H N 0.583 119.667 119.070 0.023 0.000 2.539 44 H HA 0.152 4.706 4.556 -0.004 0.000 0.267 44 H C 0.387 175.678 175.328 -0.061 0.000 0.982 44 H CA 0.610 56.654 56.048 -0.005 0.000 1.146 44 H CB 0.353 30.109 29.762 -0.010 0.000 1.382 44 H HN 0.152 nan 8.280 nan 0.000 0.577 45 M N 0.736 120.326 119.600 -0.017 0.000 2.302 45 M HA -0.178 4.300 4.480 -0.003 0.000 0.200 45 M C 0.262 176.195 176.300 -0.613 0.000 0.366 45 M CA 0.353 55.509 55.300 -0.241 0.000 0.440 45 M CB -2.616 29.899 32.600 -0.142 0.000 1.475 45 M HN 0.062 nan 8.290 nan 0.000 0.905 46 S N 1.057 116.592 115.700 -0.275 0.000 2.464 46 S HA 0.307 4.775 4.470 -0.003 0.000 0.313 46 S C 0.244 174.798 174.600 -0.076 0.000 1.078 46 S CA -0.419 57.678 58.200 -0.172 0.000 1.096 46 S CB 0.219 63.411 63.200 -0.013 0.000 1.032 46 S HN 0.368 nan 8.310 nan 0.000 0.498 47 H N 4.026 123.158 119.070 0.104 0.000 2.588 47 H HA 0.270 4.824 4.556 -0.003 0.000 0.223 47 H C 1.407 176.801 175.328 0.110 0.000 1.804 47 H CA -0.142 55.985 56.048 0.132 0.000 1.269 47 H CB 0.119 30.002 29.762 0.202 0.000 1.670 47 H HN 0.752 nan 8.280 nan 0.000 0.539 48 G N 0.140 109.044 108.800 0.173 0.000 2.662 48 G HA2 0.209 4.167 3.960 -0.003 0.000 0.212 48 G HA3 0.209 4.167 3.960 -0.003 0.000 0.212 48 G C 0.774 175.734 174.900 0.101 0.000 1.141 48 G CA 0.491 45.661 45.100 0.117 0.000 0.797 48 G HN 0.623 nan 8.290 nan 0.000 0.531 49 G N -2.520 106.340 108.800 0.100 0.000 2.721 49 G HA2 0.610 4.568 3.960 -0.003 0.000 0.296 49 G HA3 0.610 4.568 3.960 -0.003 0.000 0.296 49 G C 0.305 175.241 174.900 0.059 0.000 1.383 49 G CA 0.125 45.267 45.100 0.069 0.000 0.788 49 G HN 1.272 nan 8.290 nan 0.000 0.500 50 G N -1.655 107.167 108.800 0.037 0.000 2.575 50 G HA2 -0.032 3.926 3.960 -0.003 0.000 0.267 50 G HA3 -0.032 3.926 3.960 -0.003 0.000 0.267 50 G C 1.356 176.288 174.900 0.052 0.000 1.264 50 G CA 1.468 46.581 45.100 0.022 0.000 0.935 50 G HN 1.938 nan 8.290 nan 0.000 0.568 51 V N -1.400 118.547 119.914 0.055 0.000 2.490 51 V HA 0.134 4.252 4.120 -0.003 0.000 0.250 51 V C 3.289 179.432 176.094 0.082 0.000 1.061 51 V CA 2.871 65.229 62.300 0.096 0.000 1.064 51 V CB -1.819 30.092 31.823 0.148 0.000 0.670 51 V HN 2.075 nan 8.190 nan 0.000 0.461 52 A N 0.736 123.605 122.820 0.082 0.000 1.865 52 A HA -0.268 4.050 4.320 -0.003 0.000 0.217 52 A C 2.416 180.078 177.584 0.131 0.000 1.191 52 A CA 2.455 54.551 52.037 0.098 0.000 0.623 52 A CB -0.667 18.465 19.000 0.221 0.000 0.826 52 A HN 0.555 nan 8.150 nan 0.000 0.444 53 K N -0.388 120.102 120.400 0.151 0.000 2.044 53 K HA -0.176 4.142 4.320 -0.003 0.000 0.210 53 K C 2.179 178.856 176.600 0.129 0.000 1.049 53 K CA 1.466 57.845 56.287 0.153 0.000 0.927 53 K CB -0.370 32.200 32.500 0.118 0.000 0.713 53 K HN 0.385 nan 8.250 nan 0.000 0.443 54 A N 1.206 124.086 122.820 0.099 0.000 1.902 54 A HA -0.144 4.174 4.320 -0.003 0.000 0.217 54 A C 2.099 179.739 177.584 0.093 0.000 1.181 54 A CA 1.568 53.660 52.037 0.093 0.000 0.623 54 A CB -0.518 18.522 19.000 0.067 0.000 0.818 54 A HN 0.365 nan 8.150 nan 0.000 0.443 55 I N -0.397 120.195 120.570 0.037 0.000 2.315 55 I HA -0.228 3.940 4.170 -0.003 0.000 0.248 55 I C 2.913 179.003 176.117 -0.045 0.000 1.117 55 I CA 0.925 62.192 61.300 -0.055 0.000 1.404 55 I CB -0.251 37.658 38.000 -0.151 0.000 1.071 55 I HN 0.348 nan 8.210 nan 0.000 0.419 56 A N 0.401 123.294 122.820 0.121 0.000 1.930 56 A HA -0.218 4.100 4.320 -0.003 0.000 0.217 56 A C 1.940 179.669 177.584 0.242 0.000 1.175 56 A CA 1.923 54.163 52.037 0.339 0.000 0.627 56 A CB -0.505 18.761 19.000 0.444 0.000 0.815 56 A HN 0.311 nan 8.150 nan 0.000 0.443 57 D N -1.285 119.224 120.400 0.181 0.000 2.144 57 D HA -0.093 4.545 4.640 -0.003 0.000 0.200 57 D C 1.588 177.959 176.300 0.120 0.000 0.978 57 D CA 0.991 55.074 54.000 0.139 0.000 0.833 57 D CB -0.352 40.520 40.800 0.120 0.000 0.961 57 D HN 0.470 nan 8.370 nan 0.000 0.470 58 F N 0.807 120.757 119.950 -0.000 0.000 2.098 58 F HA -0.168 4.358 4.527 -0.002 0.000 0.294 58 F C 2.311 178.094 175.800 -0.029 0.000 1.107 58 F CA 1.150 59.135 58.000 -0.026 0.000 1.234 58 F CB -0.083 38.883 39.000 -0.058 0.000 1.002 58 F HN -0.030 nan 8.300 nan 0.000 0.472 59 C N 0.618 120.021 119.300 0.172 0.000 2.446 59 C HA 0.394 4.852 4.460 -0.003 0.000 0.279 59 C C 1.264 176.343 174.990 0.148 0.000 1.366 59 C CA 0.658 59.734 59.018 0.097 0.000 1.763 59 C CB -1.551 26.075 27.740 -0.190 0.000 1.929 59 C HN 0.870 nan 8.230 nan 0.000 0.509 60 G N 0.379 109.272 108.800 0.155 0.000 2.710 60 G HA2 -0.113 3.845 3.960 -0.003 0.000 0.668 60 G HA3 -0.113 3.845 3.960 -0.003 0.000 0.668 60 G C -2.068 172.922 174.900 0.150 0.000 1.320 60 G CA -0.227 44.937 45.100 0.107 0.000 0.860 60 G HN 0.022 nan 8.290 nan 0.000 0.538 61 P HA -0.000 nan 4.420 nan 0.000 0.218 61 P C 1.193 178.482 177.300 -0.020 0.000 1.148 61 P CA 1.710 64.828 63.100 0.030 0.000 0.822 61 P CB 0.027 31.721 31.700 -0.011 0.000 0.784 62 D N -1.625 118.670 120.400 -0.175 0.000 2.178 62 D HA -0.127 4.511 4.640 -0.003 0.000 0.202 62 D C 1.670 177.930 176.300 -0.067 0.000 0.974 62 D CA 0.824 54.584 54.000 -0.400 0.000 0.841 62 D CB -0.733 39.333 40.800 -1.224 0.000 0.953 62 D HN 0.174 nan 8.370 nan 0.000 0.478 63 F N 1.358 121.336 119.950 0.047 0.000 2.128 63 F HA -0.147 4.378 4.527 -0.003 0.000 0.295 63 F C 2.120 178.112 175.800 0.321 0.000 1.100 63 F CA 0.879 59.110 58.000 0.384 0.000 1.260 63 F CB -0.392 38.824 39.000 0.360 0.000 1.009 63 F HN -0.245 nan 8.300 nan 0.000 0.476 64 V N 0.901 120.874 119.914 0.099 0.000 2.287 64 V HA -0.328 3.790 4.120 -0.003 0.000 0.248 64 V C 2.479 178.561 176.094 -0.020 0.000 1.053 64 V CA 2.413 64.720 62.300 0.011 0.000 1.027 64 V CB -0.784 31.121 31.823 0.136 0.000 0.646 64 V HN 0.471 nan 8.190 nan 0.000 0.447 65 E N -0.966 119.254 120.200 0.033 0.000 2.031 65 E HA -0.273 4.075 4.350 -0.003 0.000 0.193 65 E C 2.193 178.828 176.600 0.058 0.000 0.994 65 E CA 1.725 58.144 56.400 0.032 0.000 0.800 65 E CB -0.287 29.429 29.700 0.026 0.000 0.752 65 E HN 0.668 nan 8.360 nan 0.000 0.447 66 Y N 1.022 121.345 120.300 0.038 0.000 2.030 66 Y HA -0.409 4.139 4.550 -0.003 0.000 0.272 66 Y C 2.526 178.456 175.900 0.051 0.000 1.185 66 Y CA 2.196 60.355 58.100 0.099 0.000 1.120 66 Y CB -0.639 37.948 38.460 0.211 0.000 0.955 66 Y HN 0.217 nan 8.280 nan 0.000 0.495 67 C N -0.138 119.215 119.300 0.089 0.000 2.413 67 C HA -0.189 4.269 4.460 -0.003 0.000 0.277 67 C C 3.046 178.034 174.990 -0.005 0.000 1.228 67 C CA 1.203 60.228 59.018 0.012 0.000 1.731 67 C CB -1.858 25.808 27.740 -0.124 0.000 2.042 67 C HN 0.757 nan 8.230 nan 0.000 0.468 68 A N 0.957 123.752 122.820 -0.042 0.000 1.865 68 A HA -0.234 4.084 4.320 -0.003 0.000 0.217 68 A C 1.767 179.340 177.584 -0.018 0.000 1.191 68 A CA 2.384 54.403 52.037 -0.029 0.000 0.623 68 A CB -0.757 18.224 19.000 -0.032 0.000 0.826 68 A HN 0.554 nan 8.150 nan 0.000 0.444 69 D N -1.827 118.548 120.400 -0.043 0.000 2.123 69 D HA -0.167 4.471 4.640 -0.003 0.000 0.196 69 D C 1.680 177.930 176.300 -0.082 0.000 0.992 69 D CA 1.502 55.456 54.000 -0.077 0.000 0.833 69 D CB -0.458 40.280 40.800 -0.104 0.000 0.954 69 D HN 0.631 nan 8.370 nan 0.000 0.455 70 Y N 1.071 121.258 120.300 -0.190 0.000 2.145 70 Y HA -0.215 4.333 4.550 -0.003 0.000 0.286 70 Y C 2.321 178.216 175.900 -0.009 0.000 1.145 70 Y CA 1.112 59.153 58.100 -0.098 0.000 1.148 70 Y CB -0.120 38.294 38.460 -0.077 0.000 0.981 70 Y HN -0.202 nan 8.280 nan 0.000 0.507 71 V N 0.431 120.460 119.914 0.191 0.000 2.407 71 V HA -0.298 3.820 4.120 -0.003 0.000 0.248 71 V C 2.258 178.367 176.094 0.024 0.000 1.055 71 V CA 2.161 64.534 62.300 0.121 0.000 1.049 71 V CB -0.668 31.213 31.823 0.096 0.000 0.662 71 V HN 0.277 nan 8.190 nan 0.000 0.455 72 K N 1.199 121.588 120.400 -0.019 0.000 2.032 72 K HA -0.235 4.083 4.320 -0.003 0.000 0.209 72 K C 2.180 178.702 176.600 -0.129 0.000 1.048 72 K CA 2.085 58.337 56.287 -0.058 0.000 0.927 72 K CB -0.344 32.118 32.500 -0.063 0.000 0.712 72 K HN 0.438 nan 8.250 nan 0.000 0.441 73 K N -1.342 118.913 120.400 -0.242 0.000 2.098 73 K HA -0.096 4.222 4.320 -0.003 0.000 0.203 73 K C 1.180 177.473 176.600 -0.512 0.000 1.051 73 K CA 1.125 57.150 56.287 -0.437 0.000 0.957 73 K CB 0.023 32.134 32.500 -0.649 0.000 0.738 73 K HN 0.339 nan 8.250 nan 0.000 0.447 74 H N -0.410 118.527 119.070 -0.221 0.000 2.652 74 H HA 0.218 4.771 4.556 -0.004 0.000 0.274 74 H C 0.714 176.005 175.328 -0.061 0.000 1.021 74 H CA 0.657 56.597 56.048 -0.180 0.000 1.187 74 H CB 0.845 30.419 29.762 -0.313 0.000 1.505 74 H HN 0.469 nan 8.280 nan 0.000 0.530 75 G N 1.885 110.711 108.800 0.043 0.000 2.828 75 G HA2 -0.213 3.745 3.960 -0.003 0.000 0.463 75 G HA3 -0.213 3.745 3.960 -0.003 0.000 0.463 75 G C -2.708 172.217 174.900 0.042 0.000 1.394 75 G CA -1.070 44.054 45.100 0.040 0.000 0.862 75 G HN 0.039 nan 8.290 nan 0.000 0.540 76 P HA 0.252 nan 4.420 nan 0.000 0.267 76 P C -0.440 176.833 177.300 -0.045 0.000 1.200 76 P CA 0.341 63.344 63.100 -0.160 0.000 0.772 76 P CB 0.614 32.117 31.700 -0.327 0.000 0.855 77 Q N 1.862 121.642 119.800 -0.033 0.000 2.347 77 Q HA 0.214 4.552 4.340 -0.003 0.000 0.271 77 Q C 0.522 176.522 176.000 0.000 0.000 1.064 77 Q CA -0.654 55.163 55.803 0.023 0.000 0.800 77 Q CB 2.226 31.007 28.738 0.071 0.000 1.304 77 Q HN 0.339 nan 8.270 nan 0.000 0.438 78 Q N 0.583 120.387 119.800 0.006 0.000 2.408 78 Q HA 0.141 4.479 4.340 -0.003 0.000 0.205 78 Q C -0.046 175.963 176.000 0.015 0.000 0.919 78 Q CA 0.657 56.463 55.803 0.005 0.000 0.932 78 Q CB 0.870 29.606 28.738 -0.003 0.000 1.058 78 Q HN 0.472 nan 8.270 nan 0.000 0.517 79 K N 0.127 120.538 120.400 0.017 0.000 2.561 79 K HA 0.419 4.737 4.320 -0.003 0.000 0.254 79 K C -2.107 174.492 176.600 -0.001 0.000 0.942 79 K CA -0.653 55.646 56.287 0.019 0.000 0.818 79 K CB 1.479 33.990 32.500 0.019 0.000 1.306 79 K HN -0.015 nan 8.250 nan 0.000 0.435 80 L N 4.346 125.567 121.223 -0.005 0.000 2.528 80 L HA 0.397 4.735 4.340 -0.003 0.000 0.267 80 L C -1.849 175.004 176.870 -0.028 0.000 0.961 80 L CA -0.465 54.326 54.840 -0.082 0.000 0.866 80 L CB 1.975 43.956 42.059 -0.130 0.000 1.248 80 L HN 0.404 nan 8.230 nan 0.000 0.404 81 V N 3.941 123.825 119.914 -0.050 0.000 2.432 81 V HA 0.707 4.825 4.120 -0.003 0.000 0.275 81 V C 0.557 176.617 176.094 -0.058 0.000 1.043 81 V CA 0.255 62.543 62.300 -0.020 0.000 0.925 81 V CB 1.279 33.096 31.823 -0.011 0.000 0.985 81 V HN 0.916 nan 8.190 nan 0.000 0.466 82 T N 3.894 118.412 114.554 -0.060 0.000 2.916 82 T HA 0.649 4.997 4.350 -0.003 0.000 0.292 82 T C -2.987 171.519 174.700 -0.323 0.000 1.064 82 T CA -2.334 59.628 62.100 -0.230 0.000 1.011 82 T CB 2.310 71.169 68.868 -0.015 0.000 1.152 82 T HN 0.420 nan 8.240 nan 0.000 0.510 83 P HA 0.103 nan 4.420 nan 0.000 0.268 83 P C 0.680 177.714 177.300 -0.443 0.000 1.208 83 P CA -0.132 62.557 63.100 -0.686 0.000 0.777 83 P CB 0.820 31.773 31.700 -1.246 0.000 0.875 84 S N 1.209 116.647 115.700 -0.437 0.000 2.497 84 S HA 0.061 4.529 4.470 -0.003 0.000 0.221 84 S C 0.711 175.300 174.600 -0.017 0.000 1.037 84 S CA -0.153 57.921 58.200 -0.209 0.000 0.920 84 S CB -0.854 62.223 63.200 -0.204 0.000 0.800 84 S HN 0.341 nan 8.310 nan 0.000 0.505 85 F N 0.387 120.320 119.950 -0.028 0.000 3.093 85 F HA -0.135 4.389 4.527 -0.005 0.000 0.287 85 F C -0.338 175.447 175.800 -0.025 0.000 0.882 85 F CA 0.198 58.191 58.000 -0.012 0.000 1.063 85 F CB -2.238 36.779 39.000 0.030 0.000 1.097 85 F HN 0.144 nan 8.300 nan 0.000 0.604 86 V N 0.385 120.324 119.914 0.042 0.000 2.569 86 V HA 0.308 4.426 4.120 -0.003 0.000 0.301 86 V C 0.222 176.292 176.094 -0.040 0.000 1.044 86 V CA -1.705 60.616 62.300 0.036 0.000 0.874 86 V CB 2.064 33.953 31.823 0.111 0.000 1.002 86 V HN -0.052 nan 8.190 nan 0.000 0.424 87 K N 2.960 123.344 120.400 -0.026 0.000 2.504 87 K HA 0.208 4.526 4.320 -0.003 0.000 0.278 87 K C 1.357 177.902 176.600 -0.092 0.000 1.025 87 K CA 1.057 57.312 56.287 -0.054 0.000 1.093 87 K CB -0.112 32.374 32.500 -0.023 0.000 0.873 87 K HN 1.303 nan 8.250 nan 0.000 0.483 88 G N 2.271 110.980 108.800 -0.153 0.000 2.217 88 G HA2 -0.271 3.687 3.960 -0.003 0.000 0.246 88 G HA3 -0.271 3.687 3.960 -0.003 0.000 0.246 88 G C 0.176 174.742 174.900 -0.556 0.000 0.990 88 G CA -0.090 44.869 45.100 -0.235 0.000 0.627 88 G HN 0.546 nan 8.290 nan 0.000 0.522 89 I N 1.664 121.927 120.570 -0.511 0.000 2.307 89 I HA 0.248 4.416 4.170 -0.003 0.000 0.287 89 I C 1.533 177.405 176.117 -0.409 0.000 1.054 89 I CA -0.563 60.337 61.300 -0.667 0.000 1.218 89 I CB 1.242 38.956 38.000 -0.477 0.000 1.398 89 I HN 0.109 nan 8.210 nan 0.000 0.475 90 Q N 4.038 123.599 119.800 -0.397 0.000 2.170 90 Q HA -0.106 4.232 4.340 -0.003 0.000 0.203 90 Q C 0.452 176.309 176.000 -0.238 0.000 0.976 90 Q CA 1.058 56.696 55.803 -0.274 0.000 0.858 90 Q CB 0.053 28.642 28.738 -0.249 0.000 0.907 90 Q HN 0.905 nan 8.270 nan 0.000 0.433 91 C N -4.958 114.206 119.300 -0.227 0.000 3.197 91 C HA 0.554 5.012 4.460 -0.003 0.000 0.343 91 C C -0.873 174.046 174.990 -0.117 0.000 1.291 91 C CA -1.483 57.429 59.018 -0.176 0.000 1.191 91 C CB 0.583 28.242 27.740 -0.135 0.000 1.444 91 C HN -0.068 nan 8.230 nan 0.000 0.468 92 V N 2.602 122.475 119.914 -0.068 0.000 2.394 92 V HA 0.491 4.609 4.120 -0.003 0.000 0.282 92 V C -0.150 175.987 176.094 0.072 0.000 1.031 92 V CA 0.134 62.438 62.300 0.008 0.000 0.881 92 V CB 1.443 33.280 31.823 0.023 0.000 0.982 92 V HN 0.854 nan 8.190 nan 0.000 0.451 93 N N 4.633 123.392 118.700 0.099 0.000 2.501 93 N HA 0.213 4.951 4.740 -0.003 0.000 0.245 93 N C -0.590 174.992 175.510 0.121 0.000 0.974 93 N CA -0.266 52.850 53.050 0.110 0.000 0.941 93 N CB 0.534 39.104 38.487 0.139 0.000 1.122 93 N HN 0.633 nan 8.380 nan 0.000 0.507 94 N N 2.787 121.563 118.700 0.126 0.000 2.406 94 N HA 0.162 4.900 4.740 -0.003 0.000 0.251 94 N C -0.815 174.754 175.510 0.098 0.000 1.069 94 N CA -0.142 52.995 53.050 0.145 0.000 0.947 94 N CB 1.643 40.257 38.487 0.212 0.000 1.111 94 N HN 0.187 nan 8.380 nan 0.000 0.497 95 V N 2.618 122.577 119.914 0.076 0.000 2.459 95 V HA 0.294 4.412 4.120 -0.003 0.000 0.295 95 V C 0.246 176.360 176.094 0.033 0.000 1.029 95 V CA -0.838 61.481 62.300 0.031 0.000 0.874 95 V CB 2.185 33.999 31.823 -0.014 0.000 0.985 95 V HN 0.259 nan 8.190 nan 0.000 0.438 96 V N 4.422 124.352 119.914 0.027 0.000 2.318 96 V HA 0.560 4.678 4.120 -0.003 0.000 0.271 96 V C 0.921 177.028 176.094 0.021 0.000 1.030 96 V CA -0.204 62.126 62.300 0.050 0.000 0.844 96 V CB 1.002 32.852 31.823 0.045 0.000 1.015 96 V HN 0.971 nan 8.190 nan 0.000 0.460 97 G N 6.288 115.126 108.800 0.063 0.000 2.562 97 G HA2 0.555 4.513 3.960 -0.003 0.000 0.275 97 G HA3 0.555 4.513 3.960 -0.003 0.000 0.275 97 G C -2.372 172.529 174.900 0.002 0.000 1.196 97 G CA -1.046 44.074 45.100 0.032 0.000 0.908 97 G HN 0.559 nan 8.290 nan 0.000 0.524 98 P HA 0.227 nan 4.420 nan 0.000 0.273 98 P C -0.484 176.556 177.300 -0.434 0.000 1.250 98 P CA -0.240 62.750 63.100 -0.182 0.000 0.793 98 P CB 1.097 32.728 31.700 -0.115 0.000 1.011 99 R N -0.260 119.857 120.500 -0.639 0.000 2.720 99 R HA 0.307 4.645 4.340 -0.003 0.000 0.272 99 R C 0.180 176.201 176.300 -0.464 0.000 0.991 99 R CA -0.857 54.622 56.100 -1.034 0.000 1.010 99 R CB 0.435 30.080 30.300 -1.092 0.000 1.141 99 R HN 0.694 nan 8.270 nan 0.000 0.494 100 H N -0.804 118.148 119.070 -0.196 0.000 3.167 100 H HA 0.128 4.682 4.556 -0.003 0.000 0.306 100 H C 1.068 176.349 175.328 -0.078 0.000 0.965 100 H CA 0.674 56.682 56.048 -0.068 0.000 1.408 100 H CB 0.095 29.863 29.762 0.010 0.000 1.406 100 H HN 0.911 nan 8.280 nan 0.000 0.576 101 G N 2.433 111.250 108.800 0.029 0.000 2.155 101 G HA2 -0.334 3.624 3.960 -0.003 0.000 0.257 101 G HA3 -0.334 3.624 3.960 -0.003 0.000 0.257 101 G C -0.398 174.454 174.900 -0.079 0.000 0.983 101 G CA 0.118 45.215 45.100 -0.005 0.000 0.676 101 G HN 0.860 nan 8.290 nan 0.000 0.528 102 D N -0.214 120.110 120.400 -0.127 0.000 2.450 102 D HA 0.480 5.119 4.640 -0.003 0.000 0.247 102 D C 1.072 177.340 176.300 -0.053 0.000 1.162 102 D CA 1.596 55.536 54.000 -0.099 0.000 0.879 102 D CB 0.966 41.689 40.800 -0.128 0.000 1.163 102 D HN 0.345 nan 8.370 nan 0.000 0.472 103 S N 2.571 118.246 115.700 -0.041 0.000 1.278 103 S HA -0.207 4.261 4.470 -0.003 0.000 0.251 103 S C -0.076 174.504 174.600 -0.033 0.000 0.619 103 S CA 0.535 58.708 58.200 -0.044 0.000 1.038 103 S CB -0.972 62.205 63.200 -0.039 0.000 1.055 103 S HN 0.721 nan 8.310 nan 0.000 0.490 104 N N -0.015 118.666 118.700 -0.030 0.000 4.441 104 N HA -0.007 4.731 4.740 -0.003 0.000 0.164 104 N C -0.001 175.496 175.510 -0.022 0.000 0.820 104 N CA 0.790 53.826 53.050 -0.024 0.000 2.689 104 N CB -1.461 37.013 38.487 -0.022 0.000 1.504 104 N HN 0.439 nan 8.380 nan 0.000 0.805 105 L N 0.119 121.330 121.223 -0.021 0.000 2.044 105 L HA 0.010 4.348 4.340 -0.003 0.000 0.205 105 L C 2.496 179.362 176.870 -0.006 0.000 1.075 105 L CA 1.059 55.888 54.840 -0.017 0.000 0.747 105 L CB -0.274 41.777 42.059 -0.014 0.000 0.903 105 L HN 0.257 nan 8.230 nan 0.000 0.435 106 R N 1.250 121.746 120.500 -0.006 0.000 2.083 106 R HA -0.232 4.106 4.340 -0.003 0.000 0.237 106 R C 2.168 178.472 176.300 0.007 0.000 1.137 106 R CA 2.234 58.335 56.100 0.001 0.000 0.951 106 R CB -0.499 29.797 30.300 -0.006 0.000 0.851 106 R HN 0.635 nan 8.270 nan 0.000 0.434 107 E N 0.005 120.204 120.200 -0.000 0.000 2.106 107 E HA -0.192 4.156 4.350 -0.003 0.000 0.192 107 E C 1.720 178.321 176.600 0.001 0.000 0.984 107 E CA 1.135 57.536 56.400 0.001 0.000 0.806 107 E CB -0.197 29.501 29.700 -0.003 0.000 0.750 107 E HN 0.314 nan 8.360 nan 0.000 0.458 108 K N 0.596 120.991 120.400 -0.007 0.000 2.057 108 K HA -0.053 4.265 4.320 -0.003 0.000 0.207 108 K C 2.240 178.833 176.600 -0.013 0.000 1.049 108 K CA 1.307 57.584 56.287 -0.016 0.000 0.931 108 K CB -0.117 32.364 32.500 -0.031 0.000 0.714 108 K HN 0.145 nan 8.250 nan 0.000 0.440 109 L N 0.448 121.676 121.223 0.008 0.000 2.093 109 L HA -0.183 4.155 4.340 -0.003 0.000 0.208 109 L C 2.227 179.167 176.870 0.117 0.000 1.085 109 L CA 0.761 55.627 54.840 0.043 0.000 0.755 109 L CB -0.295 41.827 42.059 0.105 0.000 0.904 109 L HN 0.003 nan 8.230 nan 0.000 0.435 110 V N -0.076 119.886 119.914 0.080 0.000 2.295 110 V HA -0.308 3.810 4.120 -0.003 0.000 0.246 110 V C 2.725 178.846 176.094 0.044 0.000 1.049 110 V CA 1.850 64.187 62.300 0.062 0.000 1.024 110 V CB -0.912 30.924 31.823 0.022 0.000 0.648 110 V HN 0.496 nan 8.190 nan 0.000 0.447 111 A N -0.114 122.719 122.820 0.021 0.000 1.933 111 A HA -0.108 4.210 4.320 -0.003 0.000 0.218 111 A C 2.413 179.997 177.584 -0.001 0.000 1.175 111 A CA 2.096 54.140 52.037 0.011 0.000 0.628 111 A CB -0.724 18.277 19.000 0.001 0.000 0.814 111 A HN 0.569 nan 8.150 nan 0.000 0.444 112 A N -1.269 121.528 122.820 -0.040 0.000 1.858 112 A HA -0.079 4.239 4.320 -0.003 0.000 0.216 112 A C 2.111 179.614 177.584 -0.134 0.000 1.190 112 A CA 1.520 53.487 52.037 -0.116 0.000 0.617 112 A CB -0.871 18.003 19.000 -0.210 0.000 0.827 112 A HN 0.595 nan 8.150 nan 0.000 0.443 113 Y N 0.216 120.472 120.300 -0.074 0.000 2.181 113 Y HA -0.174 4.374 4.550 -0.004 0.000 0.288 113 Y C 2.488 178.371 175.900 -0.029 0.000 1.146 113 Y CA 1.723 59.735 58.100 -0.147 0.000 1.164 113 Y CB -0.090 38.108 38.460 -0.437 0.000 0.982 113 Y HN 0.211 nan 8.280 nan 0.000 0.515 114 K N -0.083 120.386 120.400 0.115 0.000 2.103 114 K HA -0.185 4.133 4.320 -0.003 0.000 0.207 114 K C 2.176 178.843 176.600 0.113 0.000 1.048 114 K CA 1.676 58.043 56.287 0.134 0.000 0.930 114 K CB -0.393 32.154 32.500 0.079 0.000 0.716 114 K HN 0.348 nan 8.250 nan 0.000 0.444 115 S N 0.411 116.155 115.700 0.072 0.000 2.515 115 S HA -0.036 4.432 4.470 -0.003 0.000 0.231 115 S C 1.948 176.585 174.600 0.062 0.000 0.987 115 S CA 0.442 58.672 58.200 0.051 0.000 0.936 115 S CB -0.178 63.037 63.200 0.025 0.000 0.766 115 S HN -0.005 nan 8.310 nan 0.000 0.528 116 V N 1.135 121.105 119.914 0.092 0.000 2.407 116 V HA 0.004 4.122 4.120 -0.003 0.000 0.248 116 V C 1.149 177.222 176.094 -0.035 0.000 1.055 116 V CA 0.897 63.243 62.300 0.077 0.000 1.049 116 V CB -0.812 31.122 31.823 0.185 0.000 0.662 116 V HN 0.423 nan 8.190 nan 0.000 0.455 117 L N 0.998 122.163 121.223 -0.096 0.000 2.490 117 L HA 0.180 4.518 4.340 -0.003 0.000 0.274 117 L C -0.181 176.739 176.870 0.083 0.000 1.201 117 L CA 0.913 55.672 54.840 -0.135 0.000 0.869 117 L CB 0.612 42.620 42.059 -0.084 0.000 1.123 117 L HN 0.196 nan 8.230 nan 0.000 0.484 118 V N 0.166 120.217 119.914 0.229 0.000 2.789 118 V HA 0.858 4.976 4.120 -0.003 0.000 0.311 118 V C 0.336 176.494 176.094 0.107 0.000 1.073 118 V CA -0.845 61.543 62.300 0.147 0.000 0.921 118 V CB 1.327 33.233 31.823 0.137 0.000 1.009 118 V HN 0.809 nan 8.190 nan 0.000 0.426 119 G N 1.555 110.387 108.800 0.054 0.000 2.313 119 G HA2 0.514 4.472 3.960 -0.003 0.000 0.250 119 G HA3 0.514 4.472 3.960 -0.003 0.000 0.250 119 G C 1.127 176.030 174.900 0.005 0.000 1.281 119 G CA 0.497 45.614 45.100 0.029 0.000 0.917 119 G HN 2.512 nan 8.290 nan 0.000 0.501 120 G N 0.273 109.068 108.800 -0.008 0.000 2.157 120 G HA2 -0.147 3.811 3.960 -0.003 0.000 0.239 120 G HA3 -0.147 3.811 3.960 -0.003 0.000 0.239 120 G C 0.079 174.932 174.900 -0.079 0.000 0.982 120 G CA 0.214 45.291 45.100 -0.040 0.000 0.650 120 G HN 1.351 nan 8.290 nan 0.000 0.527 121 V N 1.105 120.973 119.914 -0.077 0.000 2.487 121 V HA 0.574 4.692 4.120 -0.003 0.000 0.298 121 V C 1.284 177.251 176.094 -0.212 0.000 1.028 121 V CA -0.030 62.140 62.300 -0.216 0.000 0.860 121 V CB 1.661 33.282 31.823 -0.338 0.000 0.991 121 V HN 0.786 nan 8.190 nan 0.000 0.427 122 V N 0.971 120.712 119.914 -0.287 0.000 3.212 122 V HA 0.374 4.492 4.120 -0.003 0.000 0.244 122 V C 0.538 176.418 176.094 -0.356 0.000 1.151 122 V CA 0.315 62.489 62.300 -0.210 0.000 1.119 122 V CB 0.012 31.740 31.823 -0.159 0.000 0.838 122 V HN 0.727 nan 8.190 nan 0.000 0.470 123 N N 0.831 119.172 118.700 -0.599 0.000 2.419 123 N HA 0.532 5.271 4.740 -0.003 0.000 0.277 123 N C -1.714 173.355 175.510 -0.736 0.000 1.006 123 N CA -0.070 52.507 53.050 -0.789 0.000 0.923 123 N CB 1.368 39.229 38.487 -1.044 0.000 1.140 123 N HN 0.468 nan 8.380 nan 0.000 0.488 124 Y N -0.242 119.876 120.300 -0.305 0.000 2.446 124 Y HA 0.466 5.014 4.550 -0.003 0.000 0.345 124 Y C -0.005 175.965 175.900 0.116 0.000 0.984 124 Y CA -1.034 57.045 58.100 -0.035 0.000 1.058 124 Y CB 1.855 40.275 38.460 -0.067 0.000 1.220 124 Y HN 0.090 nan 8.280 nan 0.000 0.455 125 V N 4.311 124.429 119.914 0.339 0.000 2.350 125 V HA 0.514 4.632 4.120 -0.003 0.000 0.285 125 V C -0.905 175.475 176.094 0.476 0.000 1.014 125 V CA -0.748 61.740 62.300 0.314 0.000 0.831 125 V CB 1.318 33.142 31.823 0.002 0.000 1.000 125 V HN 0.543 nan 8.190 nan 0.000 0.433 126 V N 7.701 127.895 119.914 0.467 0.000 2.525 126 V HA 0.479 4.597 4.120 -0.003 0.000 0.299 126 V C -2.254 173.733 176.094 -0.177 0.000 1.034 126 V CA -1.655 60.806 62.300 0.268 0.000 0.863 126 V CB 2.352 34.383 31.823 0.347 0.000 0.999 126 V HN 0.662 nan 8.190 nan 0.000 0.423 127 P HA 0.228 nan 4.420 nan 0.000 0.276 127 P C -0.350 176.769 177.300 -0.301 0.000 1.261 127 P CA -0.269 62.265 63.100 -0.943 0.000 0.800 127 P CB 1.316 32.580 31.700 -0.727 0.000 1.066 128 V N 2.665 122.440 119.914 -0.233 0.000 2.364 128 V HA 0.010 4.128 4.120 -0.003 0.000 0.252 128 V C 1.008 177.095 176.094 -0.011 0.000 1.075 128 V CA 0.015 62.293 62.300 -0.036 0.000 1.033 128 V CB -1.206 30.566 31.823 -0.085 0.000 1.116 128 V HN 0.342 nan 8.190 nan 0.000 0.488 129 L N 4.327 125.568 121.223 0.029 0.000 2.514 129 L HA 0.065 4.403 4.340 -0.003 0.000 0.280 129 L C 1.465 178.349 176.870 0.023 0.000 1.223 129 L CA 0.581 55.373 54.840 -0.080 0.000 0.864 129 L CB 0.333 42.178 42.059 -0.357 0.000 1.118 129 L HN 0.867 nan 8.230 nan 0.000 0.494 130 S N 0.488 116.234 115.700 0.077 0.000 3.084 130 S HA -0.179 4.289 4.470 -0.003 0.000 0.277 130 S C 0.680 175.413 174.600 0.221 0.000 1.295 130 S CA 1.260 59.640 58.200 0.300 0.000 1.170 130 S CB -0.875 62.526 63.200 0.336 0.000 1.412 130 S HN 0.769 nan 8.310 nan 0.000 0.669 131 S N -0.060 115.687 115.700 0.078 0.000 2.711 131 S HA 0.546 5.014 4.470 -0.003 0.000 0.247 131 S C 0.967 175.627 174.600 0.100 0.000 1.079 131 S CA -0.017 58.243 58.200 0.099 0.000 1.050 131 S CB 1.099 64.314 63.200 0.024 0.000 0.885 131 S HN 0.784 nan 8.310 nan 0.000 0.498 132 G N 1.701 110.507 108.800 0.010 0.000 2.506 132 G HA2 0.225 4.183 3.960 -0.003 0.000 0.188 132 G HA3 0.225 4.183 3.960 -0.003 0.000 0.188 132 G C 0.878 175.746 174.900 -0.053 0.000 1.780 132 G CA -0.103 44.991 45.100 -0.010 0.000 0.727 132 G HN 0.356 nan 8.290 nan 0.000 0.784 133 I N 1.168 121.614 120.570 -0.207 0.000 2.676 133 I HA 0.256 4.424 4.170 -0.003 0.000 0.259 133 I C -0.011 176.090 176.117 -0.028 0.000 1.194 133 I CA 0.748 61.963 61.300 -0.143 0.000 1.473 133 I CB -0.470 37.398 38.000 -0.219 0.000 1.096 133 I HN 0.184 nan 8.210 nan 0.000 0.443 134 F N 0.586 120.612 119.950 0.126 0.000 2.532 134 F HA 0.712 5.238 4.527 -0.003 0.000 0.365 134 F C 0.500 176.445 175.800 0.240 0.000 1.112 134 F CA -1.374 56.758 58.000 0.220 0.000 1.082 134 F CB 0.218 39.315 39.000 0.161 0.000 1.319 134 F HN -0.123 nan 8.300 nan 0.000 0.457 135 G N 3.844 112.879 108.800 0.393 0.000 2.734 135 G HA2 0.301 4.259 3.960 -0.003 0.000 0.287 135 G HA3 0.301 4.259 3.960 -0.003 0.000 0.287 135 G C -0.055 174.988 174.900 0.239 0.000 0.728 135 G CA -0.225 45.022 45.100 0.245 0.000 1.999 135 G HN 0.550 nan 8.290 nan 0.000 0.535 136 V N 2.581 122.662 119.914 0.278 0.000 2.715 136 V HA -0.004 4.114 4.120 -0.003 0.000 0.299 136 V C 0.778 176.932 176.094 0.101 0.000 1.054 136 V CA -0.647 61.754 62.300 0.168 0.000 1.077 136 V CB 1.421 33.336 31.823 0.153 0.000 0.972 136 V HN 0.711 nan 8.190 nan 0.000 0.484 137 D N 3.327 123.738 120.400 0.019 0.000 2.520 137 D HA -0.112 4.526 4.640 -0.003 0.000 0.243 137 D C 0.952 177.162 176.300 -0.149 0.000 1.160 137 D CA 0.103 54.045 54.000 -0.098 0.000 0.877 137 D CB 0.410 41.096 40.800 -0.190 0.000 1.150 137 D HN 0.441 nan 8.370 nan 0.000 0.494 138 F N 3.256 123.106 119.950 -0.166 0.000 2.269 138 F HA -0.015 4.510 4.527 -0.003 0.000 0.301 138 F C 1.804 177.442 175.800 -0.271 0.000 1.082 138 F CA 0.619 58.441 58.000 -0.297 0.000 1.360 138 F CB -0.442 38.185 39.000 -0.620 0.000 1.041 138 F HN 0.239 nan 8.300 nan 0.000 0.512 139 K N 1.148 120.939 120.400 -1.014 0.000 2.097 139 K HA -0.097 4.221 4.320 -0.003 0.000 0.206 139 K C 2.166 178.597 176.600 -0.282 0.000 1.049 139 K CA 1.968 57.745 56.287 -0.851 0.000 0.933 139 K CB -0.488 31.381 32.500 -1.051 0.000 0.717 139 K HN 0.612 nan 8.250 nan 0.000 0.442 140 I N -1.718 118.721 120.570 -0.219 0.000 2.584 140 I HA -0.117 4.051 4.170 -0.003 0.000 0.255 140 I C 2.325 178.436 176.117 -0.010 0.000 1.145 140 I CA 1.061 62.310 61.300 -0.084 0.000 1.462 140 I CB -0.108 37.851 38.000 -0.069 0.000 1.102 140 I HN -0.093 nan 8.210 nan 0.000 0.433 141 S N 1.568 117.277 115.700 0.015 0.000 2.353 141 S HA -0.177 4.291 4.470 -0.003 0.000 0.222 141 S C 2.053 176.685 174.600 0.053 0.000 1.035 141 S CA 2.215 60.498 58.200 0.137 0.000 1.025 141 S CB -0.575 62.711 63.200 0.143 0.000 0.902 141 S HN 0.572 nan 8.310 nan 0.000 0.440 142 I N 1.474 122.063 120.570 0.031 0.000 2.163 142 I HA -0.195 3.973 4.170 -0.003 0.000 0.243 142 I C 2.133 178.249 176.117 -0.002 0.000 1.085 142 I CA 1.591 62.910 61.300 0.033 0.000 1.347 142 I CB -0.596 37.574 38.000 0.283 0.000 1.044 142 I HN 0.296 nan 8.210 nan 0.000 0.408 143 D N 1.193 121.634 120.400 0.067 0.000 2.123 143 D HA -0.167 4.471 4.640 -0.003 0.000 0.196 143 D C 2.235 178.497 176.300 -0.062 0.000 0.992 143 D CA 1.593 55.606 54.000 0.022 0.000 0.833 143 D CB -0.255 40.572 40.800 0.045 0.000 0.954 143 D HN 0.364 nan 8.370 nan 0.000 0.455 144 A N 0.871 123.649 122.820 -0.071 0.000 1.902 144 A HA -0.176 4.142 4.320 -0.003 0.000 0.217 144 A C 2.187 179.613 177.584 -0.263 0.000 1.181 144 A CA 1.606 53.602 52.037 -0.069 0.000 0.623 144 A CB -0.634 18.411 19.000 0.076 0.000 0.818 144 A HN 0.227 nan 8.150 nan 0.000 0.443 145 M N -1.068 118.133 119.600 -0.666 0.000 2.086 145 M HA -0.180 4.298 4.480 -0.003 0.000 0.261 145 M C 2.235 178.190 176.300 -0.576 0.000 1.067 145 M CA 1.543 56.130 55.300 -1.188 0.000 1.116 145 M CB -0.193 31.533 32.600 -1.457 0.000 1.348 145 M HN 0.271 nan 8.290 nan 0.000 0.407 146 R N 0.231 120.591 120.500 -0.234 0.000 2.081 146 R HA -0.173 4.165 4.340 -0.003 0.000 0.235 146 R C 2.004 178.308 176.300 0.008 0.000 1.131 146 R CA 1.803 57.908 56.100 0.008 0.000 0.960 146 R CB -1.023 29.292 30.300 0.026 0.000 0.856 146 R HN 0.632 nan 8.270 nan 0.000 0.436 147 E N 0.521 120.689 120.200 -0.054 0.000 2.051 147 E HA -0.154 4.194 4.350 -0.003 0.000 0.192 147 E C 1.874 178.460 176.600 -0.023 0.000 0.991 147 E CA 1.251 57.637 56.400 -0.024 0.000 0.799 147 E CB -0.021 29.662 29.700 -0.028 0.000 0.748 147 E HN 0.298 nan 8.360 nan 0.000 0.449 148 A N 0.194 122.940 122.820 -0.122 0.000 1.933 148 A HA -0.144 4.174 4.320 -0.003 0.000 0.218 148 A C 1.610 179.242 177.584 0.079 0.000 1.175 148 A CA 1.209 53.183 52.037 -0.105 0.000 0.628 148 A CB -0.469 18.362 19.000 -0.281 0.000 0.814 148 A HN 0.354 nan 8.150 nan 0.000 0.444 149 F N -0.168 119.804 119.950 0.037 0.000 2.727 149 F HA 0.267 4.792 4.527 -0.003 0.000 0.302 149 F C 0.792 176.610 175.800 0.029 0.000 1.097 149 F CA -0.715 57.299 58.000 0.023 0.000 1.330 149 F CB -0.390 38.628 39.000 0.031 0.000 1.084 149 F HN 0.020 nan 8.300 nan 0.000 0.578 150 K N 0.510 121.033 120.400 0.206 0.000 2.491 150 K HA 0.170 4.488 4.320 -0.003 0.000 0.279 150 K C 1.334 177.994 176.600 0.101 0.000 1.026 150 K CA 1.032 57.399 56.287 0.132 0.000 1.070 150 K CB -0.186 32.365 32.500 0.084 0.000 0.887 150 K HN 0.433 nan 8.250 nan 0.000 0.481 151 G N 2.320 111.169 108.800 0.082 0.000 2.184 151 G HA2 -0.299 3.659 3.960 -0.003 0.000 0.264 151 G HA3 -0.299 3.659 3.960 -0.003 0.000 0.264 151 G C 0.140 175.077 174.900 0.060 0.000 0.975 151 G CA 0.074 45.212 45.100 0.063 0.000 0.642 151 G HN 0.637 nan 8.290 nan 0.000 0.536 152 C N 1.385 120.718 119.300 0.056 0.000 2.435 152 C HA 0.722 5.180 4.460 -0.003 0.000 0.375 152 C C 1.288 176.272 174.990 -0.010 0.000 1.281 152 C CA -0.016 59.009 59.018 0.012 0.000 1.963 152 C CB 0.688 28.410 27.740 -0.031 0.000 2.490 152 C HN 1.068 nan 8.230 nan 0.000 0.557 153 A N 5.360 128.175 122.820 -0.008 0.000 3.004 153 A HA 0.564 4.882 4.320 -0.003 0.000 0.286 153 A C 0.096 177.640 177.584 -0.067 0.000 1.632 153 A CA -0.051 51.972 52.037 -0.023 0.000 1.339 153 A CB -0.666 18.329 19.000 -0.009 0.000 1.136 153 A HN 0.891 nan 8.150 nan 0.000 0.577 154 I N -2.448 118.056 120.570 -0.111 0.000 3.174 154 I HA 0.738 4.906 4.170 -0.003 0.000 0.313 154 I C -0.678 175.330 176.117 -0.180 0.000 1.155 154 I CA -1.482 59.738 61.300 -0.133 0.000 0.977 154 I CB 2.081 39.986 38.000 -0.159 0.000 1.248 154 I HN 0.240 nan 8.210 nan 0.000 0.453 155 R N 2.240 122.621 120.500 -0.198 0.000 2.514 155 R HA 0.776 5.114 4.340 -0.003 0.000 0.301 155 R C -1.458 174.767 176.300 -0.125 0.000 0.962 155 R CA -0.953 55.042 56.100 -0.176 0.000 0.882 155 R CB 2.590 32.757 30.300 -0.221 0.000 1.143 155 R HN 0.484 nan 8.270 nan 0.000 0.452 156 V N 4.189 124.131 119.914 0.047 0.000 2.483 156 V HA 0.263 4.381 4.120 -0.003 0.000 0.297 156 V C -1.074 175.252 176.094 0.387 0.000 1.027 156 V CA -0.853 61.559 62.300 0.185 0.000 0.855 156 V CB 1.905 33.817 31.823 0.148 0.000 0.995 156 V HN 0.473 nan 8.190 nan 0.000 0.424 157 L N 6.714 128.186 121.223 0.415 0.000 2.283 157 L HA 0.596 4.934 4.340 -0.003 0.000 0.281 157 L C -0.653 176.368 176.870 0.251 0.000 1.033 157 L CA -0.325 54.685 54.840 0.283 0.000 0.848 157 L CB 1.020 43.166 42.059 0.144 0.000 1.226 157 L HN 0.641 nan 8.230 nan 0.000 0.429 158 L N 6.659 127.955 121.223 0.121 0.000 2.360 158 L HA 0.535 4.873 4.340 -0.003 0.000 0.276 158 L C -0.647 176.272 176.870 0.082 0.000 1.121 158 L CA 0.301 55.133 54.840 -0.012 0.000 0.845 158 L CB 0.169 41.990 42.059 -0.396 0.000 1.143 158 L HN 0.581 nan 8.230 nan 0.000 0.452 159 F N 2.724 122.657 119.950 -0.028 0.000 2.611 159 F HA 0.912 5.438 4.527 -0.001 0.000 0.324 159 F C -0.365 175.441 175.800 0.010 0.000 1.061 159 F CA -0.724 57.261 58.000 -0.025 0.000 0.954 159 F CB 1.679 40.652 39.000 -0.045 0.000 1.301 159 F HN 0.524 nan 8.300 nan 0.000 0.482 160 S N 0.830 116.619 115.700 0.150 0.000 2.597 160 S HA 0.389 4.857 4.470 -0.003 0.000 0.274 160 S C -0.252 174.390 174.600 0.071 0.000 1.132 160 S CA -0.808 57.427 58.200 0.059 0.000 0.835 160 S CB 1.151 64.400 63.200 0.082 0.000 1.092 160 S HN 0.913 nan 8.310 nan 0.000 0.457 161 L N 1.709 122.939 121.223 0.011 0.000 2.240 161 L HA 0.186 4.524 4.340 -0.003 0.000 0.211 161 L C 1.279 178.072 176.870 -0.128 0.000 1.106 161 L CA 0.711 55.532 54.840 -0.032 0.000 0.793 161 L CB -0.073 41.968 42.059 -0.030 0.000 0.927 161 L HN 0.582 nan 8.230 nan 0.000 0.446 162 S N -0.681 114.850 115.700 -0.280 0.000 2.452 162 S HA 0.076 4.544 4.470 -0.003 0.000 0.284 162 S C 0.710 175.124 174.600 -0.310 0.000 1.171 162 S CA -0.606 57.332 58.200 -0.436 0.000 1.064 162 S CB 1.638 64.245 63.200 -0.989 0.000 0.967 162 S HN 0.173 nan 8.310 nan 0.000 0.484 163 Q N 3.533 123.220 119.800 -0.188 0.000 2.181 163 Q HA -0.141 4.197 4.340 -0.003 0.000 0.205 163 Q C 1.795 177.744 176.000 -0.085 0.000 0.980 163 Q CA 2.329 58.074 55.803 -0.096 0.000 0.862 163 Q CB -0.230 28.472 28.738 -0.059 0.000 0.905 163 Q HN 0.936 nan 8.270 nan 0.000 0.429 164 E N -1.295 118.799 120.200 -0.178 0.000 2.110 164 E HA -0.244 4.104 4.350 -0.003 0.000 0.193 164 E C 1.662 178.213 176.600 -0.082 0.000 0.988 164 E CA 1.208 57.523 56.400 -0.142 0.000 0.804 164 E CB -0.122 29.423 29.700 -0.258 0.000 0.745 164 E HN 0.693 nan 8.360 nan 0.000 0.458 165 H N -0.413 118.447 119.070 -0.351 0.000 2.319 165 H HA -0.142 4.412 4.556 -0.003 0.000 0.299 165 H C 2.061 177.463 175.328 0.124 0.000 1.092 165 H CA 1.078 57.010 56.048 -0.193 0.000 1.302 165 H CB 0.169 29.809 29.762 -0.203 0.000 1.373 165 H HN 0.228 nan 8.280 nan 0.000 0.497 166 I N 1.085 121.777 120.570 0.203 0.000 2.233 166 I HA -0.188 3.980 4.170 -0.003 0.000 0.243 166 I C 1.817 178.066 176.117 0.220 0.000 1.093 166 I CA 0.927 62.355 61.300 0.213 0.000 1.380 166 I CB -0.979 37.096 38.000 0.125 0.000 1.067 166 I HN 0.213 nan 8.210 nan 0.000 0.413 167 D N 0.314 120.807 120.400 0.155 0.000 2.133 167 D HA -0.279 4.359 4.640 -0.003 0.000 0.192 167 D C 2.128 178.530 176.300 0.171 0.000 1.001 167 D CA 1.529 55.608 54.000 0.131 0.000 0.844 167 D CB -0.512 40.355 40.800 0.111 0.000 0.944 167 D HN 0.385 nan 8.370 nan 0.000 0.447 168 Y N 0.224 120.628 120.300 0.173 0.000 2.145 168 Y HA -0.227 4.321 4.550 -0.004 0.000 0.286 168 Y C 2.197 178.186 175.900 0.149 0.000 1.145 168 Y CA 1.284 59.507 58.100 0.204 0.000 1.148 168 Y CB -0.616 38.088 38.460 0.407 0.000 0.981 168 Y HN -0.063 nan 8.280 nan 0.000 0.507 169 F N 1.357 121.321 119.950 0.022 0.000 2.126 169 F HA -0.226 4.299 4.527 -0.003 0.000 0.299 169 F C 1.960 177.649 175.800 -0.185 0.000 1.096 169 F CA 2.234 60.153 58.000 -0.135 0.000 1.255 169 F CB -0.609 38.353 39.000 -0.063 0.000 0.997 169 F HN 0.053 nan 8.300 nan 0.000 0.479 170 D N 0.391 120.686 120.400 -0.174 0.000 2.263 170 D HA -0.110 4.528 4.640 -0.003 0.000 0.208 170 D C 2.273 178.411 176.300 -0.271 0.000 0.971 170 D CA 1.143 55.002 54.000 -0.234 0.000 0.867 170 D CB -0.488 40.285 40.800 -0.045 0.000 0.929 170 D HN 0.409 nan 8.370 nan 0.000 0.492 171 A N -0.052 122.600 122.820 -0.280 0.000 2.121 171 A HA -0.081 4.237 4.320 -0.003 0.000 0.218 171 A C 2.093 179.502 177.584 -0.292 0.000 1.154 171 A CA 1.514 53.400 52.037 -0.252 0.000 0.679 171 A CB -0.203 18.647 19.000 -0.250 0.000 0.795 171 A HN 0.240 nan 8.150 nan 0.000 0.458 172 T N -2.433 111.879 114.554 -0.403 0.000 3.000 172 T HA 0.004 4.352 4.350 -0.003 0.000 0.248 172 T C 1.471 175.979 174.700 -0.321 0.000 1.034 172 T CA 0.822 62.716 62.100 -0.344 0.000 1.060 172 T CB -0.295 68.348 68.868 -0.376 0.000 0.983 172 T HN 0.480 nan 8.240 nan 0.000 0.482 173 C N 1.426 120.460 119.300 -0.443 0.000 2.576 173 C HA 0.384 4.842 4.460 -0.003 0.000 0.267 173 C C 1.151 176.027 174.990 -0.190 0.000 1.364 173 C CA -0.617 58.202 59.018 -0.333 0.000 1.723 173 C CB -1.191 26.256 27.740 -0.489 0.000 1.778 173 C HN 0.345 nan 8.230 nan 0.000 0.572 174 K N 0.000 120.291 120.400 -0.181 0.000 2.780 174 K HA 0.000 4.318 4.320 -0.003 0.000 0.191 174 K CA 0.000 56.220 56.287 -0.111 0.000 0.838 174 K CB 0.000 32.440 32.500 -0.101 0.000 1.064 174 K HN 0.000 nan 8.250 nan 0.000 0.543