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 2zjc_1_A DATA FIRST_RESID 8 DATA SEQUENCE PSDMPVAHVV ANPQAEGQLQ WKNAGANALL ANGVELRDNQ LVVPSEGLYL DATA SEQUENCE IYSQVLFSGQ GcPSTHVLLT HTISRIAVSY QTPVNLLSAI RSPcQXXXXX DATA SEQUENCE XXXANPWYEP IYLGGVFQLE PGDRLSAEIN RPDYLDFAST GQVYFGIIAL 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 8 P HA 0.000 nan 4.420 nan 0.000 0.216 8 P C 0.000 177.296 177.300 -0.007 0.000 1.155 8 P CA 0.000 63.096 63.100 -0.006 0.000 0.800 8 P CB 0.000 31.696 31.700 -0.006 0.000 0.726 9 S N 2.687 118.383 115.700 -0.006 0.000 4.027 9 S HA 0.122 4.600 4.470 0.014 0.000 0.188 9 S C 0.259 174.856 174.600 -0.005 0.000 1.230 9 S CA 0.718 58.913 58.200 -0.007 0.000 0.920 9 S CB -0.683 62.513 63.200 -0.006 0.000 1.577 9 S HN 0.369 nan 8.310 nan 0.000 0.445 10 D N 0.074 120.470 120.400 -0.008 0.000 2.363 10 D HA 0.009 4.657 4.640 0.014 0.000 0.214 10 D C 0.779 177.073 176.300 -0.009 0.000 1.093 10 D CA -0.301 53.696 54.000 -0.006 0.000 0.837 10 D CB -0.110 40.687 40.800 -0.005 0.000 0.948 10 D HN 0.457 nan 8.370 nan 0.000 0.507 11 M N -0.300 119.290 119.600 -0.016 0.000 2.219 11 M HA 0.389 4.877 4.480 0.014 0.000 0.353 11 M C -2.475 173.819 176.300 -0.009 0.000 1.304 11 M CA -1.621 53.661 55.300 -0.029 0.000 1.115 11 M CB 0.009 32.579 32.600 -0.051 0.000 1.664 11 M HN -0.359 nan 8.290 nan 0.000 0.459 12 P HA 0.114 nan 4.420 nan 0.000 0.261 12 P C -0.708 176.636 177.300 0.074 0.000 1.183 12 P CA 0.049 63.183 63.100 0.058 0.000 0.761 12 P CB 0.544 32.322 31.700 0.130 0.000 0.785 13 V N 2.757 122.707 119.914 0.059 0.000 3.120 13 V HA 0.846 4.974 4.120 0.014 0.000 0.303 13 V C -1.729 174.376 176.094 0.019 0.000 1.238 13 V CA -0.739 61.594 62.300 0.055 0.000 1.008 13 V CB 2.276 34.127 31.823 0.047 0.000 1.064 13 V HN 0.591 nan 8.190 nan 0.000 0.434 14 A N 3.442 126.259 122.820 -0.005 0.000 2.488 14 A HA 0.793 5.121 4.320 0.014 0.000 0.295 14 A C -1.708 175.849 177.584 -0.045 0.000 1.045 14 A CA -0.322 51.670 52.037 -0.073 0.000 0.703 14 A CB 1.409 20.283 19.000 -0.210 0.000 1.271 14 A HN 1.537 nan 8.150 nan 0.000 0.400 15 H N 1.121 120.138 119.070 -0.088 0.000 3.092 15 H HA 0.561 5.126 4.556 0.015 0.000 0.308 15 H C -0.850 174.463 175.328 -0.024 0.000 1.047 15 H CA -0.241 55.782 56.048 -0.042 0.000 1.466 15 H CB 1.223 31.032 29.762 0.077 0.000 1.597 15 H HN 0.971 nan 8.280 nan 0.000 0.512 16 V N 3.199 122.906 119.914 -0.345 0.000 2.881 16 V HA 0.863 4.992 4.120 0.014 0.000 0.316 16 V C -0.300 175.796 176.094 0.003 0.000 1.070 16 V CA -0.390 61.838 62.300 -0.121 0.000 0.976 16 V CB 1.446 33.228 31.823 -0.068 0.000 1.038 16 V HN 0.575 nan 8.190 nan 0.000 0.446 17 V N -0.014 120.067 119.914 0.278 0.000 3.126 17 V HA 1.024 5.152 4.120 0.014 0.000 0.314 17 V C 0.358 176.739 176.094 0.479 0.000 1.138 17 V CA -0.475 62.079 62.300 0.423 0.000 1.034 17 V CB 1.421 33.404 31.823 0.266 0.000 1.075 17 V HN 1.862 nan 8.190 nan 0.000 0.442 18 A N 1.891 124.879 122.820 0.280 0.000 2.388 18 A HA 0.523 4.851 4.320 0.014 0.000 0.257 18 A C 0.218 177.737 177.584 -0.109 0.000 1.095 18 A CA -0.151 51.840 52.037 -0.077 0.000 0.791 18 A CB -0.126 18.799 19.000 -0.126 0.000 1.029 18 A HN 1.122 nan 8.150 nan 0.000 0.489 19 N N 2.215 120.767 118.700 -0.247 0.000 2.430 19 N HA 0.284 5.032 4.740 0.014 0.000 0.265 19 N C -1.953 173.185 175.510 -0.621 0.000 1.100 19 N CA -2.035 50.838 53.050 -0.295 0.000 0.961 19 N CB 1.090 39.440 38.487 -0.228 0.000 1.075 19 N HN 0.193 nan 8.380 nan 0.000 0.478 20 P HA -0.058 nan 4.420 nan 0.000 0.217 20 P C 0.653 177.622 177.300 -0.552 0.000 1.151 20 P CA 1.186 63.897 63.100 -0.649 0.000 0.828 20 P CB 0.292 31.897 31.700 -0.158 0.000 0.788 21 Q N -0.641 118.972 119.800 -0.310 0.000 2.436 21 Q HA 0.096 4.444 4.340 0.014 0.000 0.209 21 Q C 0.611 176.491 176.000 -0.200 0.000 0.965 21 Q CA 0.179 55.871 55.803 -0.185 0.000 0.910 21 Q CB -0.297 28.373 28.738 -0.113 0.000 0.980 21 Q HN 0.115 nan 8.270 nan 0.000 0.491 22 A N 2.867 125.491 122.820 -0.326 0.000 2.666 22 A HA 0.085 4.413 4.320 0.014 0.000 0.312 22 A C 0.008 177.480 177.584 -0.186 0.000 1.471 22 A CA -0.594 51.296 52.037 -0.245 0.000 1.134 22 A CB -0.087 18.756 19.000 -0.262 0.000 1.129 22 A HN 0.174 nan 8.150 nan 0.000 0.539 23 E N 2.604 122.778 120.200 -0.044 0.000 2.376 23 E HA 0.237 4.595 4.350 0.014 0.000 0.266 23 E C 0.660 177.315 176.600 0.093 0.000 1.009 23 E CA 0.400 56.851 56.400 0.085 0.000 0.902 23 E CB 0.325 30.053 29.700 0.047 0.000 0.972 23 E HN 1.477 nan 8.360 nan 0.000 0.439 24 G N 3.552 112.457 108.800 0.174 0.000 2.356 24 G HA2 -0.307 3.661 3.960 0.014 0.000 0.296 24 G HA3 -0.307 3.661 3.960 0.014 0.000 0.296 24 G C -0.240 174.688 174.900 0.048 0.000 1.022 24 G CA 0.870 46.015 45.100 0.076 0.000 0.961 24 G HN 0.621 nan 8.290 nan 0.000 0.510 25 Q N -1.701 118.148 119.800 0.082 0.000 2.353 25 Q HA 0.476 4.824 4.340 0.014 0.000 0.275 25 Q C -0.973 174.994 176.000 -0.055 0.000 1.029 25 Q CA -1.125 54.671 55.803 -0.013 0.000 0.848 25 Q CB 1.920 30.623 28.738 -0.057 0.000 1.390 25 Q HN 0.244 nan 8.270 nan 0.000 0.401 26 L N 3.806 124.935 121.223 -0.155 0.000 2.358 26 L HA 0.239 4.587 4.340 0.014 0.000 0.274 26 L C -0.919 175.632 176.870 -0.533 0.000 1.136 26 L CA 0.293 54.910 54.840 -0.373 0.000 0.970 26 L CB 0.119 41.949 42.059 -0.382 0.000 1.314 26 L HN 0.544 nan 8.230 nan 0.000 0.427 27 Q N 2.972 122.476 119.800 -0.494 0.000 2.341 27 Q HA 0.394 4.742 4.340 0.014 0.000 0.268 27 Q C -1.358 174.422 176.000 -0.368 0.000 1.013 27 Q CA -0.644 54.921 55.803 -0.395 0.000 0.798 27 Q CB 0.561 29.187 28.738 -0.187 0.000 1.253 27 Q HN 0.467 nan 8.270 nan 0.000 0.457 28 W N 2.567 123.879 121.300 0.020 0.000 2.181 28 W HA 0.333 4.997 4.660 0.008 0.000 0.335 28 W C 0.495 177.019 176.519 0.009 0.000 1.310 28 W CA -0.337 57.029 57.345 0.036 0.000 1.226 28 W CB 0.720 30.242 29.460 0.102 0.000 1.155 28 W HN 0.448 nan 8.180 nan 0.000 0.565 29 K N 1.506 122.072 120.400 0.277 0.000 2.508 29 K HA 0.110 4.438 4.320 0.014 0.000 0.260 29 K C -0.876 175.798 176.600 0.122 0.000 0.949 29 K CA -0.902 55.471 56.287 0.144 0.000 0.834 29 K CB 1.814 34.353 32.500 0.066 0.000 1.365 29 K HN 0.507 nan 8.250 nan 0.000 0.437 30 N N 1.742 120.489 118.700 0.078 0.000 3.298 30 N HA 0.197 4.945 4.740 0.014 0.000 0.292 30 N C -1.384 174.158 175.510 0.054 0.000 1.271 30 N CA -0.059 53.027 53.050 0.059 0.000 1.184 30 N CB 0.360 38.870 38.487 0.039 0.000 1.452 30 N HN 0.501 nan 8.380 nan 0.000 0.534 31 A N 0.729 123.587 122.820 0.064 0.000 2.566 31 A HA 0.882 5.211 4.320 0.014 0.000 0.292 31 A C 0.024 177.647 177.584 0.065 0.000 1.112 31 A CA -0.124 51.944 52.037 0.051 0.000 0.707 31 A CB 1.636 20.657 19.000 0.035 0.000 1.302 31 A HN 0.555 nan 8.150 nan 0.000 0.409 32 G N -1.664 107.168 108.800 0.053 0.000 2.555 32 G HA2 0.460 4.429 3.960 0.014 0.000 0.686 32 G HA3 0.460 4.429 3.960 0.014 0.000 0.686 32 G C 0.607 175.540 174.900 0.055 0.000 1.275 32 G CA 0.252 45.389 45.100 0.061 0.000 0.871 32 G HN 2.104 nan 8.290 nan 0.000 0.603 33 A N -0.253 122.597 122.820 0.050 0.000 2.014 33 A HA 0.270 4.598 4.320 0.014 0.000 0.218 33 A C 1.199 178.806 177.584 0.039 0.000 1.163 33 A CA 1.936 53.995 52.037 0.037 0.000 0.652 33 A CB -0.130 18.888 19.000 0.029 0.000 0.808 33 A HN 0.976 nan 8.150 nan 0.000 0.449 34 N N -0.548 118.185 118.700 0.055 0.000 2.844 34 N HA 0.565 5.313 4.740 0.014 0.000 0.268 34 N C -0.863 174.716 175.510 0.116 0.000 1.574 34 N CA 0.430 53.511 53.050 0.051 0.000 0.838 34 N CB 1.478 39.972 38.487 0.012 0.000 1.177 34 N HN 0.396 nan 8.380 nan 0.000 0.495 35 A N 0.814 123.705 122.820 0.119 0.000 2.413 35 A HA 0.851 5.180 4.320 0.014 0.000 0.307 35 A C -1.131 176.519 177.584 0.109 0.000 1.087 35 A CA -0.509 51.626 52.037 0.163 0.000 0.750 35 A CB 1.150 20.227 19.000 0.128 0.000 1.296 35 A HN 0.357 nan 8.150 nan 0.000 0.423 36 L N 1.256 122.549 121.223 0.118 0.000 2.408 36 L HA 0.612 4.960 4.340 0.014 0.000 0.268 36 L C -1.444 175.443 176.870 0.029 0.000 0.986 36 L CA -0.689 54.191 54.840 0.068 0.000 0.820 36 L CB 2.202 44.306 42.059 0.076 0.000 1.303 36 L HN 0.573 nan 8.230 nan 0.000 0.411 37 L N 3.532 124.764 121.223 0.015 0.000 2.529 37 L HA 0.787 5.135 4.340 0.014 0.000 0.258 37 L C -0.737 176.135 176.870 0.004 0.000 1.032 37 L CA 0.049 54.886 54.840 -0.005 0.000 0.899 37 L CB 1.199 43.255 42.059 -0.005 0.000 1.174 37 L HN 0.666 nan 8.230 nan 0.000 0.458 38 A N 2.357 125.181 122.820 0.006 0.000 2.527 38 A HA 0.716 5.045 4.320 0.014 0.000 0.293 38 A C -0.062 177.531 177.584 0.016 0.000 1.117 38 A CA -0.545 51.499 52.037 0.012 0.000 0.723 38 A CB 1.141 20.150 19.000 0.015 0.000 1.313 38 A HN 0.563 nan 8.150 nan 0.000 0.411 39 N N -0.226 118.483 118.700 0.015 0.000 2.727 39 N HA -0.226 4.522 4.740 0.014 0.000 0.249 39 N C 0.925 176.450 175.510 0.026 0.000 1.048 39 N CA 2.464 55.525 53.050 0.018 0.000 0.714 39 N CB -1.235 37.262 38.487 0.016 0.000 0.959 39 N HN 2.210 nan 8.380 nan 0.000 0.544 40 G N -2.690 106.123 108.800 0.021 0.000 2.376 40 G HA2 -0.285 3.683 3.960 0.014 0.000 0.208 40 G HA3 -0.285 3.683 3.960 0.014 0.000 0.208 40 G C -0.008 174.902 174.900 0.017 0.000 1.032 40 G CA -0.048 45.066 45.100 0.024 0.000 0.641 40 G HN 0.439 nan 8.290 nan 0.000 0.503 41 V N 1.893 121.816 119.914 0.016 0.000 2.673 41 V HA 0.436 4.564 4.120 0.014 0.000 0.303 41 V C 0.583 176.663 176.094 -0.023 0.000 1.046 41 V CA 0.658 62.952 62.300 -0.011 0.000 1.126 41 V CB 1.317 33.125 31.823 -0.026 0.000 0.934 41 V HN 0.485 nan 8.190 nan 0.000 0.487 42 E N 2.280 122.461 120.200 -0.033 0.000 2.277 42 E HA 0.568 4.926 4.350 0.014 0.000 0.266 42 E C -1.305 175.278 176.600 -0.030 0.000 0.901 42 E CA -1.049 55.338 56.400 -0.022 0.000 0.782 42 E CB 2.297 31.991 29.700 -0.008 0.000 1.228 42 E HN 0.469 nan 8.360 nan 0.000 0.424 43 L N 3.029 124.247 121.223 -0.008 0.000 2.283 43 L HA 0.372 4.720 4.340 0.014 0.000 0.281 43 L C -1.206 175.685 176.870 0.034 0.000 1.033 43 L CA -0.121 54.730 54.840 0.018 0.000 0.848 43 L CB 0.327 42.408 42.059 0.036 0.000 1.226 43 L HN 0.325 nan 8.230 nan 0.000 0.429 44 R N 3.348 123.872 120.500 0.039 0.000 2.561 44 R HA 0.331 4.679 4.340 0.014 0.000 0.297 44 R C -0.771 175.560 176.300 0.051 0.000 0.969 44 R CA -0.643 55.479 56.100 0.036 0.000 0.879 44 R CB 1.602 31.916 30.300 0.022 0.000 1.178 44 R HN 0.645 nan 8.270 nan 0.000 0.445 45 D N 1.465 121.892 120.400 0.046 0.000 2.701 45 D HA -0.238 4.410 4.640 0.014 0.000 0.235 45 D C 0.147 176.492 176.300 0.075 0.000 1.155 45 D CA 1.246 55.275 54.000 0.047 0.000 0.649 45 D CB -1.047 39.774 40.800 0.035 0.000 1.050 45 D HN 0.817 nan 8.370 nan 0.000 0.425 46 N N -1.231 117.531 118.700 0.104 0.000 2.800 46 N HA -0.257 4.491 4.740 0.014 0.000 0.250 46 N C -1.038 174.632 175.510 0.266 0.000 1.078 46 N CA 1.705 54.864 53.050 0.182 0.000 0.804 46 N CB -0.424 38.140 38.487 0.128 0.000 1.135 46 N HN 0.683 nan 8.380 nan 0.000 0.565 47 Q N -0.179 119.727 119.800 0.177 0.000 2.394 47 Q HA 0.564 4.912 4.340 0.014 0.000 0.273 47 Q C -0.580 175.471 176.000 0.084 0.000 1.089 47 Q CA -0.828 55.072 55.803 0.163 0.000 0.812 47 Q CB 1.844 30.643 28.738 0.102 0.000 1.353 47 Q HN 0.171 nan 8.270 nan 0.000 0.438 48 L N 1.970 123.219 121.223 0.045 0.000 2.290 48 L HA 0.389 4.737 4.340 0.014 0.000 0.284 48 L C -0.664 176.157 176.870 -0.083 0.000 1.078 48 L CA -0.796 53.984 54.840 -0.100 0.000 0.815 48 L CB 0.941 42.801 42.059 -0.332 0.000 1.162 48 L HN 0.321 nan 8.230 nan 0.000 0.435 49 V N 4.585 124.455 119.914 -0.074 0.000 2.407 49 V HA 0.234 4.362 4.120 0.014 0.000 0.278 49 V C 0.270 176.311 176.094 -0.089 0.000 1.037 49 V CA -0.723 61.540 62.300 -0.062 0.000 0.900 49 V CB 1.732 33.538 31.823 -0.028 0.000 0.983 49 V HN 0.379 nan 8.190 nan 0.000 0.459 50 V N 8.379 128.223 119.914 -0.115 0.000 2.455 50 V HA 0.208 4.336 4.120 0.014 0.000 0.273 50 V C -0.962 175.108 176.094 -0.040 0.000 1.045 50 V CA -0.829 61.378 62.300 -0.154 0.000 0.976 50 V CB 1.551 33.203 31.823 -0.285 0.000 0.993 50 V HN 0.824 nan 8.190 nan 0.000 0.475 51 P HA 0.041 nan 4.420 nan 0.000 0.240 51 P C 0.250 177.595 177.300 0.075 0.000 1.190 51 P CA 0.512 63.640 63.100 0.048 0.000 0.781 51 P CB 0.576 32.310 31.700 0.056 0.000 0.931 52 S N -1.866 113.914 115.700 0.133 0.000 2.579 52 S HA 0.363 4.841 4.470 0.014 0.000 0.272 52 S C -0.858 173.858 174.600 0.192 0.000 1.141 52 S CA -0.899 57.387 58.200 0.143 0.000 0.843 52 S CB 2.030 65.309 63.200 0.132 0.000 1.122 52 S HN -0.071 nan 8.310 nan 0.000 0.468 53 E N 0.382 120.660 120.200 0.131 0.000 2.313 53 E HA 0.546 4.904 4.350 0.014 0.000 0.276 53 E C 0.300 176.987 176.600 0.146 0.000 1.031 53 E CA 0.171 56.653 56.400 0.136 0.000 0.857 53 E CB 0.615 30.363 29.700 0.080 0.000 1.040 53 E HN 1.062 nan 8.360 nan 0.000 0.408 54 G N 2.746 111.660 108.800 0.191 0.000 2.333 54 G HA2 0.093 4.061 3.960 0.014 0.000 0.288 54 G HA3 0.093 4.061 3.960 0.014 0.000 0.288 54 G C -1.487 173.512 174.900 0.164 0.000 1.286 54 G CA -0.982 44.184 45.100 0.110 0.000 0.865 54 G HN 0.474 nan 8.290 nan 0.000 0.506 55 L N 0.863 122.115 121.223 0.048 0.000 2.265 55 L HA 0.510 4.858 4.340 0.014 0.000 0.288 55 L C -0.842 176.037 176.870 0.016 0.000 1.058 55 L CA -0.552 54.335 54.840 0.078 0.000 0.809 55 L CB 0.673 42.744 42.059 0.019 0.000 1.179 55 L HN 0.448 nan 8.230 nan 0.000 0.429 56 Y N 2.958 123.298 120.300 0.067 0.000 2.409 56 Y HA 0.379 4.940 4.550 0.018 0.000 0.339 56 Y C -0.008 175.950 175.900 0.097 0.000 1.033 56 Y CA -0.800 57.345 58.100 0.075 0.000 1.094 56 Y CB 1.945 40.450 38.460 0.075 0.000 1.210 56 Y HN 0.367 nan 8.280 nan 0.000 0.456 57 L N 4.734 126.094 121.223 0.228 0.000 2.319 57 L HA 0.549 4.897 4.340 0.014 0.000 0.280 57 L C -1.254 175.810 176.870 0.323 0.000 1.099 57 L CA 0.112 55.096 54.840 0.241 0.000 0.828 57 L CB -0.135 42.044 42.059 0.199 0.000 1.150 57 L HN 0.476 nan 8.230 nan 0.000 0.442 58 I N 6.036 126.805 120.570 0.331 0.000 2.689 58 I HA 0.584 4.762 4.170 0.014 0.000 0.299 58 I C -0.962 175.353 176.117 0.332 0.000 1.059 58 I CA -0.334 61.118 61.300 0.254 0.000 1.055 58 I CB 1.918 40.051 38.000 0.223 0.000 1.243 58 I HN 0.655 nan 8.210 nan 0.000 0.425 59 Y N 2.207 122.608 120.300 0.168 0.000 2.656 59 Y HA 0.866 5.426 4.550 0.016 0.000 0.334 59 Y C -0.806 175.118 175.900 0.041 0.000 1.179 59 Y CA -1.153 56.993 58.100 0.077 0.000 1.050 59 Y CB 1.635 40.188 38.460 0.156 0.000 1.308 59 Y HN 0.527 nan 8.280 nan 0.000 0.456 60 S N 0.887 116.534 115.700 -0.087 0.000 2.565 60 S HA 0.465 4.943 4.470 0.014 0.000 0.274 60 S C -2.271 172.152 174.600 -0.296 0.000 1.144 60 S CA -0.635 57.490 58.200 -0.125 0.000 0.849 60 S CB 1.935 65.080 63.200 -0.093 0.000 1.103 60 S HN 1.071 nan 8.310 nan 0.000 0.455 61 Q N 2.382 121.920 119.800 -0.437 0.000 2.331 61 Q HA 0.714 5.062 4.340 0.014 0.000 0.272 61 Q C -1.654 174.105 176.000 -0.402 0.000 1.062 61 Q CA -0.842 54.691 55.803 -0.450 0.000 0.806 61 Q CB 1.998 30.305 28.738 -0.717 0.000 1.312 61 Q HN 0.835 nan 8.270 nan 0.000 0.431 62 V N 1.388 121.038 119.914 -0.441 0.000 2.735 62 V HA 0.628 4.756 4.120 0.014 0.000 0.310 62 V C -1.034 174.848 176.094 -0.354 0.000 1.061 62 V CA -0.977 61.022 62.300 -0.501 0.000 0.913 62 V CB 1.800 33.084 31.823 -0.898 0.000 1.005 62 V HN 0.865 nan 8.190 nan 0.000 0.428 63 L N 4.439 125.497 121.223 -0.275 0.000 2.265 63 L HA 0.585 4.934 4.340 0.014 0.000 0.289 63 L C -1.250 175.503 176.870 -0.196 0.000 1.033 63 L CA -0.337 54.441 54.840 -0.104 0.000 0.814 63 L CB 1.100 43.171 42.059 0.020 0.000 1.203 63 L HN 0.702 nan 8.230 nan 0.000 0.423 64 F N 2.850 122.843 119.950 0.072 0.000 2.408 64 F HA 0.416 4.949 4.527 0.011 0.000 0.344 64 F C 0.583 176.311 175.800 -0.119 0.000 1.112 64 F CA 0.015 58.054 58.000 0.066 0.000 1.096 64 F CB 1.910 41.060 39.000 0.250 0.000 1.129 64 F HN 0.328 nan 8.300 nan 0.000 0.486 65 S N 1.685 117.198 115.700 -0.312 0.000 2.564 65 S HA 0.927 5.405 4.470 0.014 0.000 0.274 65 S C -0.699 173.048 174.600 -1.422 0.000 1.124 65 S CA -0.284 57.279 58.200 -1.063 0.000 0.869 65 S CB 1.754 64.514 63.200 -0.734 0.000 1.105 65 S HN 1.053 nan 8.310 nan 0.000 0.472 66 G N 1.642 109.218 108.800 -2.041 0.000 2.673 66 G HA2 0.407 4.376 3.960 0.014 0.000 0.292 66 G HA3 0.407 4.376 3.960 0.014 0.000 0.292 66 G C -0.381 173.939 174.900 -0.966 0.000 1.450 66 G CA -0.465 43.853 45.100 -1.305 0.000 0.837 66 G HN 0.508 nan 8.290 nan 0.000 0.505 67 Q N -0.364 119.230 119.800 -0.343 0.000 2.089 67 Q HA 0.182 4.530 4.340 0.014 0.000 0.195 67 Q C 1.368 177.358 176.000 -0.017 0.000 0.963 67 Q CA 1.479 57.180 55.803 -0.170 0.000 0.834 67 Q CB 0.134 28.828 28.738 -0.075 0.000 0.906 67 Q HN 0.722 nan 8.270 nan 0.000 0.452 68 G N -1.037 107.822 108.800 0.100 0.000 3.222 68 G HA2 0.404 4.372 3.960 0.014 0.000 0.263 68 G HA3 0.404 4.372 3.960 0.014 0.000 0.263 68 G C -1.237 173.824 174.900 0.269 0.000 1.312 68 G CA -0.452 44.753 45.100 0.175 0.000 0.934 68 G HN 0.211 nan 8.290 nan 0.000 0.577 69 c N 2.233 120.913 118.600 0.134 0.000 2.357 69 c HA 0.437 5.015 4.570 0.014 0.000 0.300 69 c C -0.344 173.778 174.090 0.053 0.000 1.074 69 c CA -0.891 55.467 56.329 0.050 0.000 1.566 69 c CB 0.365 42.838 42.510 -0.061 0.000 1.791 69 c HN 0.655 nan 8.230 nan 0.000 0.415 70 P HA -0.052 nan 4.420 nan 0.000 0.213 70 P C 0.724 178.054 177.300 0.050 0.000 1.170 70 P CA 0.997 64.146 63.100 0.081 0.000 0.889 70 P CB 0.142 31.912 31.700 0.117 0.000 0.782 71 S N -0.484 115.245 115.700 0.048 0.000 2.565 71 S HA 0.205 4.683 4.470 0.014 0.000 0.274 71 S C 1.516 176.129 174.600 0.022 0.000 1.309 71 S CA 0.158 58.377 58.200 0.032 0.000 1.043 71 S CB 0.431 63.652 63.200 0.034 0.000 0.939 71 S HN 0.392 nan 8.310 nan 0.000 0.504 72 T N 1.261 115.835 114.554 0.033 0.000 2.751 72 T HA -0.212 4.147 4.350 0.014 0.000 0.268 72 T C 0.637 175.399 174.700 0.104 0.000 1.045 72 T CA 1.528 63.654 62.100 0.044 0.000 1.142 72 T CB -0.454 68.435 68.868 0.036 0.000 0.851 72 T HN 0.769 nan 8.240 nan 0.000 0.474 73 H N -1.254 117.785 119.070 -0.051 0.000 3.087 73 H HA 0.543 5.107 4.556 0.013 0.000 0.348 73 H C -2.086 173.200 175.328 -0.069 0.000 1.092 73 H CA -0.668 55.336 56.048 -0.073 0.000 1.285 73 H CB 2.216 31.940 29.762 -0.064 0.000 1.875 73 H HN 0.088 nan 8.280 nan 0.000 0.512 74 V N 5.981 125.600 119.914 -0.492 0.000 2.760 74 V HA 0.369 4.497 4.120 0.014 0.000 0.309 74 V C -0.437 175.374 176.094 -0.472 0.000 1.077 74 V CA -0.692 61.408 62.300 -0.334 0.000 0.910 74 V CB 2.410 34.114 31.823 -0.199 0.000 1.008 74 V HN 0.526 nan 8.190 nan 0.000 0.424 75 L N 5.269 126.322 121.223 -0.283 0.000 2.325 75 L HA 0.599 4.947 4.340 0.014 0.000 0.281 75 L C -0.953 175.778 176.870 -0.232 0.000 1.004 75 L CA -0.493 54.193 54.840 -0.257 0.000 0.823 75 L CB 1.700 43.678 42.059 -0.134 0.000 1.236 75 L HN 0.434 nan 8.230 nan 0.000 0.415 76 L N 3.362 124.383 121.223 -0.337 0.000 2.282 76 L HA 0.562 4.910 4.340 0.014 0.000 0.288 76 L C 0.320 177.050 176.870 -0.234 0.000 1.033 76 L CA -0.373 54.185 54.840 -0.470 0.000 0.807 76 L CB 1.586 43.021 42.059 -1.040 0.000 1.209 76 L HN 0.587 nan 8.230 nan 0.000 0.423 77 T N -1.607 112.913 114.554 -0.057 0.000 2.912 77 T HA 0.451 4.809 4.350 0.014 0.000 0.288 77 T C -0.857 174.027 174.700 0.306 0.000 1.030 77 T CA -0.740 61.422 62.100 0.102 0.000 1.020 77 T CB 1.873 70.782 68.868 0.068 0.000 1.056 77 T HN 0.656 nan 8.240 nan 0.000 0.480 78 H N 0.439 119.598 119.070 0.148 0.000 2.782 78 H HA 0.520 5.084 4.556 0.014 0.000 0.347 78 H C -1.346 174.008 175.328 0.043 0.000 1.038 78 H CA -0.752 55.374 56.048 0.130 0.000 1.255 78 H CB 1.742 31.597 29.762 0.154 0.000 1.623 78 H HN 0.796 nan 8.280 nan 0.000 0.525 79 T N 6.221 120.719 114.554 -0.093 0.000 2.893 79 T HA 0.373 4.731 4.350 0.014 0.000 0.293 79 T C -0.201 174.326 174.700 -0.290 0.000 1.027 79 T CA -0.648 61.343 62.100 -0.182 0.000 0.988 79 T CB 1.492 70.323 68.868 -0.063 0.000 1.043 79 T HN 0.417 nan 8.240 nan 0.000 0.461 80 I N 3.179 123.578 120.570 -0.285 0.000 2.382 80 I HA 0.418 4.596 4.170 0.014 0.000 0.285 80 I C 0.387 176.384 176.117 -0.200 0.000 1.007 80 I CA -0.522 60.618 61.300 -0.267 0.000 1.142 80 I CB 1.381 39.234 38.000 -0.245 0.000 1.289 80 I HN 0.708 nan 8.210 nan 0.000 0.453 81 S N 6.640 122.245 115.700 -0.160 0.000 2.664 81 S HA 0.647 5.126 4.470 0.014 0.000 0.304 81 S C -0.503 174.026 174.600 -0.118 0.000 1.099 81 S CA -0.952 57.168 58.200 -0.133 0.000 1.003 81 S CB 2.696 65.843 63.200 -0.089 0.000 1.092 81 S HN 0.558 nan 8.310 nan 0.000 0.525 82 R N 1.085 121.512 120.500 -0.122 0.000 2.494 82 R HA 0.537 4.885 4.340 0.014 0.000 0.305 82 R C -1.424 174.836 176.300 -0.066 0.000 0.959 82 R CA -0.685 55.351 56.100 -0.106 0.000 0.864 82 R CB 0.966 31.176 30.300 -0.150 0.000 1.159 82 R HN 0.835 nan 8.270 nan 0.000 0.446 83 I N 3.635 124.182 120.570 -0.038 0.000 2.355 83 I HA 0.300 4.478 4.170 0.014 0.000 0.288 83 I C 0.501 176.623 176.117 0.008 0.000 0.999 83 I CA -0.790 60.508 61.300 -0.004 0.000 1.163 83 I CB 1.743 39.752 38.000 0.015 0.000 1.316 83 I HN 0.589 nan 8.210 nan 0.000 0.454 84 A N 5.595 128.430 122.820 0.026 0.000 2.386 84 A HA 0.336 4.664 4.320 0.014 0.000 0.248 84 A C 1.287 178.968 177.584 0.162 0.000 1.082 84 A CA -0.379 51.698 52.037 0.067 0.000 0.789 84 A CB 0.693 19.689 19.000 -0.007 0.000 1.025 84 A HN 0.609 nan 8.150 nan 0.000 0.490 85 V N 1.672 121.673 119.914 0.144 0.000 2.252 85 V HA -0.257 3.871 4.120 0.014 0.000 0.249 85 V C 2.404 178.544 176.094 0.078 0.000 1.056 85 V CA 2.882 65.239 62.300 0.096 0.000 1.022 85 V CB -0.945 30.920 31.823 0.070 0.000 0.641 85 V HN 1.047 nan 8.190 nan 0.000 0.445 86 S N -2.285 113.468 115.700 0.089 0.000 2.575 86 S HA 0.147 4.625 4.470 0.014 0.000 0.215 86 S C 0.295 174.734 174.600 -0.268 0.000 0.966 86 S CA -0.154 57.970 58.200 -0.128 0.000 0.911 86 S CB -0.310 62.739 63.200 -0.251 0.000 0.780 86 S HN 0.593 nan 8.310 nan 0.000 0.514 87 Y N 3.556 123.851 120.300 -0.008 0.000 2.944 87 Y HA 0.326 4.872 4.550 -0.007 0.000 0.335 87 Y C 0.305 176.198 175.900 -0.011 0.000 1.075 87 Y CA -1.109 56.986 58.100 -0.009 0.000 1.240 87 Y CB 0.499 38.953 38.460 -0.011 0.000 1.167 87 Y HN 0.254 nan 8.280 nan 0.000 0.555 88 Q N 1.530 121.373 119.800 0.071 0.000 2.962 88 Q HA 0.098 4.446 4.340 0.014 0.000 0.251 88 Q C -0.287 175.743 176.000 0.051 0.000 1.380 88 Q CA 0.076 55.908 55.803 0.048 0.000 0.926 88 Q CB 0.215 28.963 28.738 0.017 0.000 1.704 88 Q HN 0.523 nan 8.270 nan 0.000 0.563 89 T N 1.651 116.245 114.554 0.066 0.000 3.842 89 T HA 0.339 4.697 4.350 0.014 0.000 0.336 89 T C -2.819 171.898 174.700 0.027 0.000 0.900 89 T CA -1.244 60.884 62.100 0.046 0.000 1.022 89 T CB 1.189 70.092 68.868 0.058 0.000 1.068 89 T HN 0.162 nan 8.240 nan 0.000 0.464 90 P HA 0.474 nan 4.420 nan 0.000 0.272 90 P C -1.062 176.220 177.300 -0.030 0.000 1.223 90 P CA -0.461 62.631 63.100 -0.014 0.000 0.784 90 P CB 0.785 32.475 31.700 -0.016 0.000 0.923 91 V N 2.634 122.513 119.914 -0.058 0.000 2.569 91 V HA 0.203 4.331 4.120 0.014 0.000 0.301 91 V C -0.237 175.792 176.094 -0.108 0.000 1.044 91 V CA -0.815 61.441 62.300 -0.075 0.000 0.874 91 V CB 1.570 33.343 31.823 -0.082 0.000 1.002 91 V HN 0.449 nan 8.190 nan 0.000 0.424 92 N N 3.761 122.403 118.700 -0.096 0.000 2.411 92 N HA 0.180 4.928 4.740 0.014 0.000 0.261 92 N C 0.715 176.118 175.510 -0.179 0.000 1.248 92 N CA 0.252 53.230 53.050 -0.119 0.000 0.885 92 N CB 0.862 39.303 38.487 -0.076 0.000 1.062 92 N HN 0.595 nan 8.380 nan 0.000 0.471 93 L N 1.175 122.234 121.223 -0.273 0.000 2.445 93 L HA 0.319 4.667 4.340 0.014 0.000 0.207 93 L C 0.154 176.875 176.870 -0.248 0.000 1.053 93 L CA 0.481 55.023 54.840 -0.496 0.000 0.841 93 L CB 0.026 41.506 42.059 -0.965 0.000 1.074 93 L HN 0.282 nan 8.230 nan 0.000 0.479 94 L N -0.487 120.644 121.223 -0.154 0.000 2.386 94 L HA 0.573 4.921 4.340 0.014 0.000 0.271 94 L C -0.604 176.219 176.870 -0.078 0.000 0.993 94 L CA -0.296 54.526 54.840 -0.030 0.000 0.819 94 L CB 2.166 44.239 42.059 0.022 0.000 1.294 94 L HN -0.104 nan 8.230 nan 0.000 0.414 95 S N 1.822 117.505 115.700 -0.029 0.000 2.543 95 S HA 0.915 5.394 4.470 0.014 0.000 0.271 95 S C -1.463 173.147 174.600 0.017 0.000 1.148 95 S CA -0.204 57.980 58.200 -0.027 0.000 0.914 95 S CB 1.894 65.084 63.200 -0.017 0.000 1.096 95 S HN 0.856 nan 8.310 nan 0.000 0.471 96 A N 3.947 126.791 122.820 0.040 0.000 2.539 96 A HA 0.894 5.222 4.320 0.014 0.000 0.296 96 A C -1.412 176.226 177.584 0.089 0.000 1.073 96 A CA -0.691 51.393 52.037 0.078 0.000 0.700 96 A CB 1.171 20.241 19.000 0.116 0.000 1.296 96 A HN 0.834 nan 8.150 nan 0.000 0.405 97 I N 0.927 121.534 120.570 0.062 0.000 2.647 97 I HA 0.590 4.768 4.170 0.014 0.000 0.295 97 I C -0.240 175.878 176.117 0.002 0.000 1.078 97 I CA -0.675 60.640 61.300 0.024 0.000 1.048 97 I CB 2.137 40.141 38.000 0.007 0.000 1.239 97 I HN 0.537 nan 8.210 nan 0.000 0.421 98 R N 2.898 123.362 120.500 -0.060 0.000 2.574 98 R HA 0.418 4.766 4.340 0.014 0.000 0.288 98 R C -1.069 175.107 176.300 -0.208 0.000 1.004 98 R CA -0.599 55.441 56.100 -0.100 0.000 0.895 98 R CB 2.487 32.742 30.300 -0.074 0.000 1.191 98 R HN 0.780 nan 8.270 nan 0.000 0.444 99 S N 3.103 118.689 115.700 -0.190 0.000 2.399 99 S HA 0.258 4.736 4.470 0.014 0.000 0.301 99 S C -1.385 173.000 174.600 -0.358 0.000 1.093 99 S CA -0.995 57.030 58.200 -0.292 0.000 1.077 99 S CB 1.292 64.411 63.200 -0.134 0.000 0.980 99 S HN 0.441 nan 8.310 nan 0.000 0.494 100 P HA 0.107 nan 4.420 nan 0.000 0.233 100 P C -0.183 176.739 177.300 -0.630 0.000 1.167 100 P CA 0.154 62.797 63.100 -0.762 0.000 0.770 100 P CB -0.459 30.350 31.700 -1.486 0.000 0.837 101 c N -2.024 116.304 118.600 -0.453 0.000 3.006 101 c HA 0.529 5.107 4.570 0.014 0.000 0.359 101 c C -0.480 173.555 174.090 -0.092 0.000 1.103 101 c CA -1.044 55.120 56.329 -0.274 0.000 1.286 101 c CB 1.739 44.071 42.510 -0.298 0.000 1.694 101 c HN 0.088 nan 8.230 nan 0.000 0.511 112 N N 2.464 121.187 118.700 0.038 0.000 2.407 112 N HA 0.405 5.153 4.740 0.014 0.000 0.250 112 N C -2.285 173.247 175.510 0.036 0.000 1.236 112 N CA -0.093 52.981 53.050 0.041 0.000 0.879 112 N CB 0.537 39.057 38.487 0.056 0.000 1.088 112 N HN 0.421 nan 8.380 nan 0.000 0.450 113 P HA 0.082 nan 4.420 nan 0.000 0.271 113 P C -0.636 176.613 177.300 -0.085 0.000 1.218 113 P CA -0.138 62.868 63.100 -0.157 0.000 0.780 113 P CB 0.249 31.834 31.700 -0.191 0.000 0.901 114 W N 2.118 123.262 121.300 -0.260 0.000 2.576 114 W HA 0.622 5.289 4.660 0.012 0.000 0.360 114 W C -1.828 174.424 176.519 -0.444 0.000 1.109 114 W CA -0.863 56.362 57.345 -0.201 0.000 1.237 114 W CB 0.365 29.730 29.460 -0.158 0.000 1.369 114 W HN 0.309 nan 8.180 nan 0.000 0.609 115 Y N 0.385 120.920 120.300 0.393 0.000 2.470 115 Y HA 0.250 4.808 4.550 0.013 0.000 0.341 115 Y C -0.330 175.789 175.900 0.365 0.000 1.021 115 Y CA -0.971 57.291 58.100 0.270 0.000 1.025 115 Y CB 2.325 40.848 38.460 0.105 0.000 1.266 115 Y HN 0.284 nan 8.280 nan 0.000 0.448 116 E N 4.282 124.806 120.200 0.540 0.000 2.460 116 E HA 0.270 4.628 4.350 0.014 0.000 0.249 116 E C -2.968 173.861 176.600 0.382 0.000 0.962 116 E CA -2.041 54.609 56.400 0.416 0.000 0.787 116 E CB 1.916 31.834 29.700 0.363 0.000 1.341 116 E HN 0.246 nan 8.360 nan 0.000 0.407 117 P HA 0.359 nan 4.420 nan 0.000 0.279 117 P C -0.069 177.367 177.300 0.226 0.000 1.239 117 P CA -0.332 62.891 63.100 0.205 0.000 0.789 117 P CB 1.306 33.114 31.700 0.180 0.000 0.933 118 I N 3.096 123.786 120.570 0.200 0.000 2.468 118 I HA 0.256 4.434 4.170 0.014 0.000 0.284 118 I C -0.719 175.571 176.117 0.287 0.000 1.038 118 I CA -0.878 60.580 61.300 0.262 0.000 1.083 118 I CB 1.597 39.797 38.000 0.333 0.000 1.223 118 I HN 0.318 nan 8.210 nan 0.000 0.443 119 Y N 7.000 127.412 120.300 0.187 0.000 2.330 119 Y HA 0.592 5.152 4.550 0.016 0.000 0.336 119 Y C -1.140 174.872 175.900 0.186 0.000 1.036 119 Y CA -0.511 57.700 58.100 0.185 0.000 1.125 119 Y CB 1.158 39.714 38.460 0.160 0.000 1.194 119 Y HN 0.378 nan 8.280 nan 0.000 0.469 120 L N 4.829 125.965 121.223 -0.146 0.000 2.341 120 L HA 0.816 5.164 4.340 0.014 0.000 0.278 120 L C -0.288 176.578 176.870 -0.007 0.000 1.005 120 L CA -0.572 54.243 54.840 -0.041 0.000 0.818 120 L CB 1.900 43.832 42.059 -0.211 0.000 1.259 120 L HN 0.775 nan 8.230 nan 0.000 0.418 121 G N 1.152 110.090 108.800 0.229 0.000 2.761 121 G HA2 0.668 4.636 3.960 0.014 0.000 0.296 121 G HA3 0.668 4.636 3.960 0.014 0.000 0.296 121 G C -1.152 173.904 174.900 0.261 0.000 1.416 121 G CA -0.018 45.282 45.100 0.332 0.000 1.105 121 G HN 0.869 nan 8.290 nan 0.000 0.565 122 G N -0.889 108.061 108.800 0.250 0.000 2.576 122 G HA2 0.626 4.594 3.960 0.014 0.000 0.290 122 G HA3 0.626 4.594 3.960 0.014 0.000 0.290 122 G C -1.688 173.182 174.900 -0.049 0.000 1.442 122 G CA -0.488 44.644 45.100 0.054 0.000 0.792 122 G HN 1.090 nan 8.290 nan 0.000 0.491 123 V N 0.749 120.453 119.914 -0.350 0.000 2.370 123 V HA 0.683 4.811 4.120 0.014 0.000 0.279 123 V C -0.853 174.915 176.094 -0.543 0.000 1.029 123 V CA -0.267 61.886 62.300 -0.246 0.000 0.870 123 V CB 0.459 32.203 31.823 -0.131 0.000 0.984 123 V HN 0.520 nan 8.190 nan 0.000 0.451 124 F N 2.140 122.151 119.950 0.101 0.000 2.576 124 F HA 0.472 5.013 4.527 0.023 0.000 0.313 124 F C 0.153 176.015 175.800 0.105 0.000 1.078 124 F CA -0.863 57.185 58.000 0.080 0.000 0.921 124 F CB 2.161 41.194 39.000 0.055 0.000 1.232 124 F HN 0.394 nan 8.300 nan 0.000 0.459 125 Q N 2.803 122.773 119.800 0.285 0.000 2.307 125 Q HA 0.438 4.786 4.340 0.014 0.000 0.261 125 Q C -1.727 174.376 176.000 0.171 0.000 1.051 125 Q CA -0.073 55.847 55.803 0.194 0.000 0.911 125 Q CB 0.378 29.194 28.738 0.130 0.000 1.227 125 Q HN 0.503 nan 8.270 nan 0.000 0.418 126 L N 3.628 124.961 121.223 0.183 0.000 2.333 126 L HA 0.567 4.915 4.340 0.014 0.000 0.269 126 L C -0.499 176.412 176.870 0.068 0.000 1.010 126 L CA -0.575 54.303 54.840 0.063 0.000 0.818 126 L CB 2.012 44.002 42.059 -0.116 0.000 1.306 126 L HN 0.671 nan 8.230 nan 0.000 0.430 127 E N 2.721 122.926 120.200 0.008 0.000 2.221 127 E HA 0.506 4.865 4.350 0.014 0.000 0.268 127 E C -2.470 174.135 176.600 0.007 0.000 0.933 127 E CA -2.042 54.373 56.400 0.024 0.000 0.809 127 E CB 1.291 31.001 29.700 0.016 0.000 1.190 127 E HN 0.211 nan 8.360 nan 0.000 0.406 128 P HA 0.097 nan 4.420 nan 0.000 0.266 128 P C 0.396 177.703 177.300 0.012 0.000 1.215 128 P CA 0.638 63.752 63.100 0.024 0.000 0.763 128 P CB 0.593 32.316 31.700 0.038 0.000 0.806 129 G N 2.584 111.381 108.800 -0.005 0.000 2.195 129 G HA2 -0.172 3.796 3.960 0.014 0.000 0.224 129 G HA3 -0.172 3.796 3.960 0.014 0.000 0.224 129 G C -0.166 174.728 174.900 -0.011 0.000 0.990 129 G CA -0.421 44.678 45.100 -0.002 0.000 0.639 129 G HN 0.476 nan 8.290 nan 0.000 0.514 130 D N 0.970 121.350 120.400 -0.034 0.000 2.455 130 D HA 0.426 5.075 4.640 0.014 0.000 0.241 130 D C 0.969 177.235 176.300 -0.057 0.000 1.138 130 D CA 0.415 54.387 54.000 -0.047 0.000 0.877 130 D CB 0.479 41.230 40.800 -0.081 0.000 1.187 130 D HN 0.404 nan 8.370 nan 0.000 0.451 131 R N 1.724 122.204 120.500 -0.033 0.000 2.460 131 R HA 0.549 4.897 4.340 0.014 0.000 0.303 131 R C -0.468 175.823 176.300 -0.014 0.000 0.968 131 R CA -0.763 55.326 56.100 -0.018 0.000 0.889 131 R CB 1.384 31.688 30.300 0.007 0.000 1.123 131 R HN 0.289 nan 8.270 nan 0.000 0.455 132 L N 1.933 123.167 121.223 0.018 0.000 2.329 132 L HA 0.485 4.833 4.340 0.014 0.000 0.279 132 L C -0.200 176.761 176.870 0.151 0.000 1.014 132 L CA -0.689 54.197 54.840 0.077 0.000 0.814 132 L CB 2.102 44.249 42.059 0.145 0.000 1.257 132 L HN 0.722 nan 8.230 nan 0.000 0.424 133 S N 1.274 116.993 115.700 0.032 0.000 2.513 133 S HA 0.817 5.295 4.470 0.014 0.000 0.299 133 S C -0.537 173.878 174.600 -0.309 0.000 1.087 133 S CA -0.809 57.374 58.200 -0.027 0.000 1.012 133 S CB 2.195 65.406 63.200 0.017 0.000 1.044 133 S HN 0.666 nan 8.310 nan 0.000 0.485 134 A N 2.194 124.714 122.820 -0.500 0.000 2.277 134 A HA 0.676 5.005 4.320 0.014 0.000 0.318 134 A C -0.149 177.460 177.584 0.041 0.000 1.339 134 A CA -0.582 51.161 52.037 -0.490 0.000 0.875 134 A CB 0.226 18.584 19.000 -1.069 0.000 1.158 134 A HN 0.856 nan 8.150 nan 0.000 0.514 135 E N 1.156 121.381 120.200 0.042 0.000 2.263 135 E HA 0.737 5.095 4.350 0.014 0.000 0.264 135 E C -0.670 176.032 176.600 0.171 0.000 0.923 135 E CA -0.656 55.799 56.400 0.091 0.000 0.802 135 E CB 2.294 32.019 29.700 0.042 0.000 1.228 135 E HN 0.760 nan 8.360 nan 0.000 0.417 136 I N -0.994 119.656 120.570 0.133 0.000 3.074 136 I HA 0.435 4.613 4.170 0.014 0.000 0.310 136 I C 0.375 176.584 176.117 0.152 0.000 1.153 136 I CA -0.974 60.447 61.300 0.202 0.000 0.993 136 I CB 1.797 39.940 38.000 0.237 0.000 1.237 136 I HN 0.400 nan 8.210 nan 0.000 0.443 137 N N 1.614 120.416 118.700 0.170 0.000 2.409 137 N HA 0.017 4.765 4.740 0.014 0.000 0.174 137 N C 0.356 175.930 175.510 0.106 0.000 1.037 137 N CA 0.494 53.604 53.050 0.101 0.000 0.898 137 N CB 0.097 38.621 38.487 0.060 0.000 1.010 137 N HN 0.523 nan 8.380 nan 0.000 0.445 138 R N 1.231 121.848 120.500 0.195 0.000 2.724 138 R HA 0.319 4.667 4.340 0.014 0.000 0.284 138 R C -1.907 174.541 176.300 0.246 0.000 1.481 138 R CA -1.761 54.459 56.100 0.201 0.000 1.652 138 R CB 0.905 31.363 30.300 0.262 0.000 1.175 138 R HN 0.242 nan 8.270 nan 0.000 0.613 139 P HA -0.114 nan 4.420 nan 0.000 0.226 139 P C 0.362 177.654 177.300 -0.014 0.000 1.153 139 P CA 0.874 64.000 63.100 0.044 0.000 0.777 139 P CB 0.297 32.002 31.700 0.008 0.000 0.794 140 D N -1.782 118.570 120.400 -0.080 0.000 2.352 140 D HA -0.154 4.494 4.640 0.014 0.000 0.232 140 D C 0.930 177.042 176.300 -0.313 0.000 1.055 140 D CA 0.297 54.169 54.000 -0.214 0.000 0.891 140 D CB -0.975 39.651 40.800 -0.290 0.000 0.897 140 D HN 0.313 nan 8.370 nan 0.000 0.529 141 Y N -0.485 119.833 120.300 0.030 0.000 2.563 141 Y HA 0.264 4.821 4.550 0.012 0.000 0.250 141 Y C 1.200 177.077 175.900 -0.038 0.000 1.126 141 Y CA -0.875 57.243 58.100 0.030 0.000 1.231 141 Y CB 1.100 39.705 38.460 0.241 0.000 1.288 141 Y HN -0.114 nan 8.280 nan 0.000 0.537 142 L N 2.023 123.244 121.223 -0.003 0.000 2.529 142 L HA -0.079 4.269 4.340 0.014 0.000 0.287 142 L C -0.042 176.552 176.870 -0.460 0.000 1.241 142 L CA 1.143 55.816 54.840 -0.278 0.000 0.857 142 L CB 0.450 42.316 42.059 -0.322 0.000 1.113 142 L HN 0.202 nan 8.230 nan 0.000 0.504 143 D N 4.053 124.199 120.400 -0.423 0.000 2.408 143 D HA 0.131 4.779 4.640 0.014 0.000 0.261 143 D C -0.116 176.015 176.300 -0.280 0.000 1.190 143 D CA -0.443 53.325 54.000 -0.386 0.000 0.910 143 D CB 0.596 41.316 40.800 -0.134 0.000 1.097 143 D HN 0.324 nan 8.370 nan 0.000 0.522 144 F N 1.125 121.050 119.950 -0.042 0.000 2.645 144 F HA 0.395 4.929 4.527 0.012 0.000 0.300 144 F C 1.760 177.563 175.800 0.005 0.000 1.115 144 F CA -0.780 57.205 58.000 -0.025 0.000 1.355 144 F CB -0.665 38.301 39.000 -0.057 0.000 1.026 144 F HN 0.255 nan 8.300 nan 0.000 0.536 145 A N -0.482 122.421 122.820 0.140 0.000 2.186 145 A HA 0.078 4.406 4.320 0.014 0.000 0.219 145 A C 1.243 178.900 177.584 0.121 0.000 1.159 145 A CA 1.247 53.365 52.037 0.135 0.000 0.680 145 A CB -0.477 18.555 19.000 0.054 0.000 0.787 145 A HN 0.401 nan 8.150 nan 0.000 0.467 146 S N -2.200 113.575 115.700 0.125 0.000 2.579 146 S HA 0.479 4.957 4.470 0.014 0.000 0.272 146 S C -0.315 174.361 174.600 0.126 0.000 1.141 146 S CA -0.380 57.883 58.200 0.104 0.000 0.843 146 S CB 1.036 64.280 63.200 0.073 0.000 1.122 146 S HN 0.244 nan 8.310 nan 0.000 0.468 147 T N 2.274 116.894 114.554 0.109 0.000 2.934 147 T HA 0.454 4.812 4.350 0.014 0.000 0.306 147 T C 1.469 176.257 174.700 0.146 0.000 1.042 147 T CA 0.906 63.080 62.100 0.124 0.000 1.145 147 T CB 0.236 69.159 68.868 0.091 0.000 0.982 147 T HN 1.661 nan 8.240 nan 0.000 0.544 148 G N 2.169 111.089 108.800 0.201 0.000 2.195 148 G HA2 -0.286 3.682 3.960 0.014 0.000 0.246 148 G HA3 -0.286 3.682 3.960 0.014 0.000 0.246 148 G C 0.826 175.960 174.900 0.390 0.000 0.984 148 G CA 0.497 45.744 45.100 0.244 0.000 0.633 148 G HN 0.685 nan 8.290 nan 0.000 0.525 149 Q N -0.723 119.263 119.800 0.311 0.000 2.250 149 Q HA 0.325 4.673 4.340 0.014 0.000 0.200 149 Q C 0.538 176.674 176.000 0.225 0.000 0.941 149 Q CA 1.347 57.303 55.803 0.255 0.000 0.872 149 Q CB 0.774 29.603 28.738 0.151 0.000 0.965 149 Q HN 0.489 nan 8.270 nan 0.000 0.480 150 V N 1.615 121.701 119.914 0.286 0.000 2.409 150 V HA 0.359 4.487 4.120 0.014 0.000 0.290 150 V C -1.137 175.247 176.094 0.483 0.000 1.017 150 V CA -0.961 61.474 62.300 0.225 0.000 0.841 150 V CB 0.376 32.282 31.823 0.137 0.000 1.003 150 V HN 0.194 nan 8.190 nan 0.000 0.426 151 Y N 3.207 123.729 120.300 0.370 0.000 2.615 151 Y HA 0.902 5.460 4.550 0.015 0.000 0.341 151 Y C -1.619 174.226 175.900 -0.092 0.000 1.089 151 Y CA -2.010 56.188 58.100 0.163 0.000 1.049 151 Y CB 1.991 40.497 38.460 0.076 0.000 1.296 151 Y HN 0.425 nan 8.280 nan 0.000 0.470 152 F N 1.191 120.789 119.950 -0.586 0.000 2.630 152 F HA 0.815 5.350 4.527 0.014 0.000 0.325 152 F C -0.954 174.366 175.800 -0.799 0.000 1.184 152 F CA -1.151 56.309 58.000 -0.900 0.000 1.011 152 F CB 1.784 39.744 39.000 -1.732 0.000 1.268 152 F HN 0.986 nan 8.300 nan 0.000 0.480 153 G N 5.644 113.789 108.800 -1.091 0.000 2.660 153 G HA2 0.712 4.680 3.960 0.014 0.000 0.294 153 G HA3 0.712 4.680 3.960 0.014 0.000 0.294 153 G C -1.898 172.441 174.900 -0.935 0.000 1.369 153 G CA -0.819 43.666 45.100 -1.024 0.000 0.912 153 G HN 1.003 nan 8.290 nan 0.000 0.479 154 I N -1.410 118.924 120.570 -0.394 0.000 2.802 154 I HA 0.879 5.058 4.170 0.014 0.000 0.298 154 I C -1.764 174.437 176.117 0.140 0.000 1.176 154 I CA -1.376 59.875 61.300 -0.082 0.000 1.025 154 I CB 2.567 40.485 38.000 -0.138 0.000 1.243 154 I HN 0.520 nan 8.210 nan 0.000 0.424 155 I N 4.298 125.019 120.570 0.252 0.000 2.569 155 I HA 0.757 4.935 4.170 0.014 0.000 0.290 155 I C -0.200 175.907 176.117 -0.017 0.000 1.088 155 I CA -0.378 61.012 61.300 0.150 0.000 1.047 155 I CB 1.887 39.956 38.000 0.115 0.000 1.237 155 I HN 0.904 nan 8.210 nan 0.000 0.421 156 A N 7.772 130.378 122.820 -0.357 0.000 2.450 156 A HA 0.586 4.914 4.320 0.014 0.000 0.255 156 A C -0.462 176.909 177.584 -0.355 0.000 1.096 156 A CA -0.068 51.458 52.037 -0.851 0.000 0.778 156 A CB 0.004 18.461 19.000 -0.904 0.000 1.031 156 A HN 0.739 nan 8.150 nan 0.000 0.494 157 L N 0.000 121.053 121.223 -0.284 0.000 2.949 157 L HA 0.000 4.348 4.340 0.014 0.000 0.249 157 L CA 0.000 54.758 54.840 -0.137 0.000 0.813 157 L CB 0.000 42.015 42.059 -0.074 0.000 0.961 157 L HN 0.000 nan 8.230 nan 0.000 0.502