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 3gd5_1_F DATA FIRST_RESID 10 DATA SEQUENCE TRFRPDLLSL DDLDEAQLHA LLTLAHQLKR GERVANLHGK VLGLVFLKAS DATA SEQUENCE TRTRVSFTVA MYQLGGQVID LXXXXXXXXX XEPVRDTARV LGRYVDGLAI DATA SEQUENCE RTFAQTELEE YAHYAGIPVI NALTDHEHPC QVVADLLTIR ENFGRLAGLK DATA SEQUENCE LAYVGDGNNV AHSLLLGCAK VGMSIAVATP EGFTPDPAVS ARASEIAGRT DATA SEQUENCE GAEVQILRDP FEAARGAHIL YTDVWTXXXX XXXXXHRLQL FEQYQINAAL DATA SEQUENCE LNCAAAEAIV LHCLPAHRGE EITDEVMEGP RSRIWDEAEN RLHAQKAVLA DATA SEQUENCE ALMG 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 10 T HA 0.000 nan 4.350 nan 0.000 0.228 10 T C 0.000 174.551 174.700 -0.248 0.000 1.109 10 T CA 0.000 61.989 62.100 -0.184 0.000 1.349 10 T CB 0.000 68.731 68.868 -0.229 0.000 0.612 11 R N 1.712 122.071 120.500 -0.235 0.000 2.349 11 R HA 0.789 5.129 4.340 0.001 0.000 0.299 11 R C -0.794 175.339 176.300 -0.277 0.000 1.027 11 R CA -0.529 55.487 56.100 -0.139 0.000 0.958 11 R CB 0.396 30.666 30.300 -0.050 0.000 1.047 11 R HN 0.449 nan 8.270 nan 0.000 0.468 12 F N 1.048 121.013 119.950 0.024 0.000 2.458 12 F HA 0.505 5.032 4.527 0.001 0.000 0.330 12 F C 1.144 176.957 175.800 0.022 0.000 1.082 12 F CA -0.785 57.230 58.000 0.025 0.000 0.995 12 F CB 1.163 40.181 39.000 0.029 0.000 1.170 12 F HN 0.149 nan 8.300 nan 0.000 0.478 13 R N 2.244 122.869 120.500 0.209 0.000 2.784 13 R HA 0.080 4.420 4.340 0.001 0.000 0.266 13 R C -1.601 174.779 176.300 0.135 0.000 1.044 13 R CA -1.075 55.101 56.100 0.126 0.000 1.151 13 R CB -0.065 30.292 30.300 0.095 0.000 1.037 13 R HN 0.352 nan 8.270 nan 0.000 0.478 14 P HA -0.137 nan 4.420 nan 0.000 0.216 14 P C -0.470 176.868 177.300 0.064 0.000 1.150 14 P CA 1.553 64.695 63.100 0.071 0.000 0.837 14 P CB 0.280 32.010 31.700 0.051 0.000 0.786 15 D N -1.598 118.841 120.400 0.064 0.000 2.553 15 D HA 0.416 5.056 4.640 0.001 0.000 0.249 15 D C -0.663 175.677 176.300 0.067 0.000 1.062 15 D CA -0.443 53.591 54.000 0.057 0.000 1.085 15 D CB 1.491 42.322 40.800 0.051 0.000 1.350 15 D HN -0.220 nan 8.370 nan 0.000 0.575 16 L N 1.419 122.679 121.223 0.061 0.000 2.502 16 L HA 0.167 4.507 4.340 0.001 0.000 0.249 16 L C -0.436 176.476 176.870 0.070 0.000 1.446 16 L CA -0.193 54.690 54.840 0.070 0.000 0.887 16 L CB 0.486 42.587 42.059 0.070 0.000 1.126 16 L HN 0.196 nan 8.230 nan 0.000 0.509 17 L N 0.289 121.552 121.223 0.067 0.000 2.249 17 L HA 0.377 4.717 4.340 0.001 0.000 0.207 17 L C 1.033 177.952 176.870 0.081 0.000 1.090 17 L CA 1.010 55.892 54.840 0.069 0.000 0.802 17 L CB -0.412 41.686 42.059 0.065 0.000 0.947 17 L HN 0.595 nan 8.230 nan 0.000 0.453 18 S N -1.952 113.793 115.700 0.076 0.000 2.569 18 S HA 0.334 4.804 4.470 0.001 0.000 0.280 18 S C 0.400 175.033 174.600 0.055 0.000 1.111 18 S CA -0.596 57.647 58.200 0.072 0.000 0.887 18 S CB 1.123 64.371 63.200 0.080 0.000 1.095 18 S HN -0.011 nan 8.310 nan 0.000 0.476 19 L N 2.500 123.746 121.223 0.038 0.000 2.265 19 L HA 0.142 4.483 4.340 0.001 0.000 0.215 19 L C 1.608 178.494 176.870 0.027 0.000 1.117 19 L CA 1.777 56.633 54.840 0.028 0.000 0.782 19 L CB -0.603 41.457 42.059 0.002 0.000 0.914 19 L HN 0.834 nan 8.230 nan 0.000 0.441 20 D N -0.778 119.637 120.400 0.026 0.000 2.378 20 D HA -0.124 4.517 4.640 0.001 0.000 0.227 20 D C 1.172 177.492 176.300 0.032 0.000 1.012 20 D CA 0.421 54.434 54.000 0.022 0.000 0.905 20 D CB 0.017 40.828 40.800 0.018 0.000 0.895 20 D HN 0.333 nan 8.370 nan 0.000 0.532 21 D N -0.590 119.839 120.400 0.047 0.000 2.363 21 D HA 0.029 4.670 4.640 0.001 0.000 0.226 21 D C 0.197 176.542 176.300 0.074 0.000 1.020 21 D CA 0.303 54.338 54.000 0.058 0.000 0.892 21 D CB 0.403 41.245 40.800 0.070 0.000 0.900 21 D HN 0.300 nan 8.370 nan 0.000 0.531 22 L N 1.493 122.756 121.223 0.068 0.000 2.341 22 L HA 0.261 4.601 4.340 0.001 0.000 0.278 22 L C 0.048 176.939 176.870 0.033 0.000 1.005 22 L CA -1.138 53.748 54.840 0.077 0.000 0.818 22 L CB 1.883 44.005 42.059 0.105 0.000 1.259 22 L HN -0.188 nan 8.230 nan 0.000 0.418 23 D N 0.639 121.047 120.400 0.014 0.000 2.478 23 D HA 0.143 4.783 4.640 0.001 0.000 0.269 23 D C 0.688 176.997 176.300 0.015 0.000 1.232 23 D CA -0.567 53.437 54.000 0.006 0.000 1.059 23 D CB 0.718 41.514 40.800 -0.006 0.000 1.104 23 D HN 0.379 nan 8.370 nan 0.000 0.566 24 E N -0.370 119.850 120.200 0.033 0.000 2.085 24 E HA -0.136 4.214 4.350 0.001 0.000 0.194 24 E C 1.974 178.671 176.600 0.162 0.000 0.994 24 E CA 2.049 58.501 56.400 0.088 0.000 0.801 24 E CB -0.613 29.158 29.700 0.117 0.000 0.743 24 E HN 0.527 nan 8.360 nan 0.000 0.453 25 A N 0.719 123.589 122.820 0.083 0.000 1.877 25 A HA -0.271 4.049 4.320 0.001 0.000 0.216 25 A C 2.105 179.700 177.584 0.018 0.000 1.186 25 A CA 1.727 53.797 52.037 0.055 0.000 0.620 25 A CB -0.548 18.438 19.000 -0.024 0.000 0.822 25 A HN 0.226 nan 8.150 nan 0.000 0.443 26 Q N -1.136 118.630 119.800 -0.056 0.000 2.079 26 Q HA -0.126 4.214 4.340 0.001 0.000 0.200 26 Q C 2.071 178.155 176.000 0.140 0.000 0.974 26 Q CA 1.366 57.108 55.803 -0.102 0.000 0.840 26 Q CB -0.320 28.334 28.738 -0.140 0.000 0.898 26 Q HN 0.553 nan 8.270 nan 0.000 0.430 27 L N 0.000 121.268 121.223 0.075 0.000 2.046 27 L HA -0.188 4.152 4.340 0.001 0.000 0.208 27 L C 1.760 178.620 176.870 -0.018 0.000 1.077 27 L CA 2.019 56.871 54.840 0.020 0.000 0.747 27 L CB -0.486 41.517 42.059 -0.094 0.000 0.896 27 L HN 0.208 nan 8.230 nan 0.000 0.432 28 H N -1.035 118.072 119.070 0.063 0.000 2.357 28 H HA 0.012 4.568 4.556 0.001 0.000 0.301 28 H C 2.185 177.562 175.328 0.081 0.000 1.082 28 H CA 1.413 57.492 56.048 0.053 0.000 1.342 28 H CB -0.122 29.654 29.762 0.023 0.000 1.389 28 H HN 0.494 nan 8.280 nan 0.000 0.511 29 A N 0.551 123.500 122.820 0.216 0.000 1.933 29 A HA -0.146 4.174 4.320 0.001 0.000 0.218 29 A C 2.216 179.960 177.584 0.267 0.000 1.175 29 A CA 1.366 53.533 52.037 0.217 0.000 0.628 29 A CB -0.655 18.456 19.000 0.186 0.000 0.814 29 A HN 0.342 nan 8.150 nan 0.000 0.444 30 L N -0.280 121.125 121.223 0.302 0.000 2.017 30 L HA -0.083 4.258 4.340 0.001 0.000 0.208 30 L C 2.311 179.251 176.870 0.116 0.000 1.073 30 L CA 1.622 56.580 54.840 0.196 0.000 0.745 30 L CB -0.420 41.739 42.059 0.166 0.000 0.894 30 L HN 0.407 nan 8.230 nan 0.000 0.432 31 L N -1.488 119.797 121.223 0.104 0.000 2.093 31 L HA -0.195 4.146 4.340 0.001 0.000 0.208 31 L C 2.320 179.263 176.870 0.123 0.000 1.085 31 L CA 1.563 56.456 54.840 0.088 0.000 0.755 31 L CB -1.010 41.083 42.059 0.056 0.000 0.904 31 L HN 0.262 nan 8.230 nan 0.000 0.435 32 T N 0.258 114.894 114.554 0.136 0.000 2.708 32 T HA -0.191 4.160 4.350 0.001 0.000 0.266 32 T C 1.835 176.625 174.700 0.150 0.000 1.037 32 T CA 1.388 63.573 62.100 0.141 0.000 1.146 32 T CB -0.255 68.688 68.868 0.125 0.000 0.865 32 T HN 0.135 nan 8.240 nan 0.000 0.435 33 L N 1.421 122.721 121.223 0.128 0.000 2.083 33 L HA 0.065 4.405 4.340 0.001 0.000 0.209 33 L C 2.546 179.464 176.870 0.080 0.000 1.083 33 L CA 1.807 56.706 54.840 0.099 0.000 0.752 33 L CB -0.989 41.122 42.059 0.088 0.000 0.899 33 L HN 0.217 nan 8.230 nan 0.000 0.433 34 A N -1.190 121.683 122.820 0.087 0.000 1.877 34 A HA -0.313 4.007 4.320 0.001 0.000 0.216 34 A C 2.294 179.920 177.584 0.069 0.000 1.186 34 A CA 1.870 53.953 52.037 0.077 0.000 0.620 34 A CB -1.084 17.965 19.000 0.082 0.000 0.822 34 A HN 0.729 nan 8.150 nan 0.000 0.443 35 H N -0.466 118.615 119.070 0.018 0.000 2.321 35 H HA -0.115 4.441 4.556 0.001 0.000 0.300 35 H C 2.175 177.497 175.328 -0.011 0.000 1.087 35 H CA 2.249 58.294 56.048 -0.005 0.000 1.319 35 H CB -0.219 29.549 29.762 0.010 0.000 1.379 35 H HN 0.575 nan 8.280 nan 0.000 0.501 36 Q N -0.644 119.161 119.800 0.010 0.000 2.096 36 Q HA -0.136 4.204 4.340 0.001 0.000 0.204 36 Q C 2.171 178.124 176.000 -0.078 0.000 0.982 36 Q CA 1.468 57.251 55.803 -0.033 0.000 0.850 36 Q CB -0.028 28.742 28.738 0.054 0.000 0.901 36 Q HN 0.350 nan 8.270 nan 0.000 0.422 37 L N 0.931 122.130 121.223 -0.039 0.000 2.056 37 L HA -0.166 4.175 4.340 0.001 0.000 0.207 37 L C 2.218 179.048 176.870 -0.067 0.000 1.078 37 L CA 1.727 56.552 54.840 -0.024 0.000 0.749 37 L CB -0.648 41.424 42.059 0.021 0.000 0.901 37 L HN 0.112 nan 8.230 nan 0.000 0.433 38 K N -0.531 119.783 120.400 -0.144 0.000 2.057 38 K HA -0.180 4.140 4.320 0.001 0.000 0.207 38 K C 1.775 178.213 176.600 -0.270 0.000 1.049 38 K CA 1.306 57.420 56.287 -0.288 0.000 0.931 38 K CB 0.093 32.316 32.500 -0.460 0.000 0.714 38 K HN 0.033 nan 8.250 nan 0.000 0.440 39 R N -0.831 119.489 120.500 -0.299 0.000 2.310 39 R HA 0.131 4.471 4.340 0.001 0.000 0.202 39 R C 0.857 177.078 176.300 -0.131 0.000 0.933 39 R CA 0.717 56.675 56.100 -0.237 0.000 1.054 39 R CB 0.252 30.357 30.300 -0.325 0.000 0.985 39 R HN 0.513 nan 8.270 nan 0.000 0.489 40 G N 0.513 109.253 108.800 -0.100 0.000 2.166 40 G HA2 -0.379 3.581 3.960 0.001 0.000 0.260 40 G HA3 -0.379 3.581 3.960 0.001 0.000 0.260 40 G C 0.740 175.617 174.900 -0.039 0.000 0.986 40 G CA 0.748 45.817 45.100 -0.050 0.000 0.683 40 G HN 0.479 nan 8.290 nan 0.000 0.527 41 E N -0.831 119.337 120.200 -0.052 0.000 2.338 41 E HA 0.041 4.391 4.350 0.001 0.000 0.197 41 E C 1.407 178.005 176.600 -0.002 0.000 1.007 41 E CA 0.713 57.100 56.400 -0.021 0.000 0.849 41 E CB 0.203 29.895 29.700 -0.013 0.000 0.774 41 E HN 0.573 nan 8.360 nan 0.000 0.506 42 R N -0.178 120.319 120.500 -0.005 0.000 2.707 42 R HA 0.345 4.685 4.340 0.001 0.000 0.272 42 R C -1.644 174.662 176.300 0.010 0.000 1.011 42 R CA -0.638 55.469 56.100 0.011 0.000 0.893 42 R CB 1.870 32.184 30.300 0.024 0.000 1.233 42 R HN -0.045 nan 8.270 nan 0.000 0.464 43 V N -0.413 119.512 119.914 0.017 0.000 2.914 43 V HA 1.023 5.143 4.120 0.001 0.000 0.314 43 V C -0.897 175.214 176.094 0.027 0.000 1.084 43 V CA -0.663 61.650 62.300 0.020 0.000 0.963 43 V CB 1.639 33.473 31.823 0.018 0.000 1.025 43 V HN 0.936 nan 8.190 nan 0.000 0.432 44 A N 2.580 125.420 122.820 0.032 0.000 2.527 44 A HA 0.911 5.231 4.320 0.001 0.000 0.293 44 A C -0.945 176.665 177.584 0.045 0.000 1.117 44 A CA -0.666 51.393 52.037 0.037 0.000 0.723 44 A CB 2.018 21.039 19.000 0.034 0.000 1.313 44 A HN 1.294 nan 8.150 nan 0.000 0.411 45 N N 0.647 119.378 118.700 0.051 0.000 2.371 45 N HA 0.364 5.104 4.740 0.001 0.000 0.280 45 N C -1.833 173.724 175.510 0.078 0.000 1.084 45 N CA -0.396 52.696 53.050 0.070 0.000 0.892 45 N CB 1.573 40.103 38.487 0.071 0.000 1.653 45 N HN 0.505 nan 8.380 nan 0.000 0.480 46 L N 2.916 124.193 121.223 0.089 0.000 3.209 46 L HA 0.195 4.535 4.340 0.001 0.000 0.279 46 L C 0.633 177.554 176.870 0.085 0.000 1.301 46 L CA -0.564 54.321 54.840 0.076 0.000 1.004 46 L CB -0.204 41.887 42.059 0.054 0.000 1.402 46 L HN 0.555 nan 8.230 nan 0.000 0.577 47 H N 1.021 120.111 119.070 0.034 0.000 3.001 47 H HA 0.046 4.602 4.556 0.001 0.000 0.334 47 H C 1.121 176.467 175.328 0.029 0.000 1.034 47 H CA 1.900 57.967 56.048 0.031 0.000 1.420 47 H CB 1.164 30.940 29.762 0.024 0.000 1.405 47 H HN 0.522 nan 8.280 nan 0.000 0.593 48 G N 4.611 113.087 108.800 -0.539 0.000 2.199 48 G HA2 -0.212 3.748 3.960 0.001 0.000 0.254 48 G HA3 -0.212 3.748 3.960 0.001 0.000 0.254 48 G C -0.009 174.826 174.900 -0.109 0.000 0.982 48 G CA 0.232 45.163 45.100 -0.282 0.000 0.632 48 G HN 0.579 nan 8.290 nan 0.000 0.529 49 K N 0.300 120.660 120.400 -0.067 0.000 2.098 49 K HA 0.739 5.059 4.320 0.001 0.000 0.258 49 K C -0.158 176.434 176.600 -0.013 0.000 0.973 49 K CA -0.644 55.633 56.287 -0.018 0.000 0.898 49 K CB 2.472 34.977 32.500 0.008 0.000 1.057 49 K HN 0.201 nan 8.250 nan 0.000 0.447 50 V N 2.759 122.673 119.914 0.000 0.000 2.540 50 V HA 0.341 4.461 4.120 0.001 0.000 0.302 50 V C -0.225 175.869 176.094 -0.001 0.000 1.035 50 V CA -0.975 61.327 62.300 0.004 0.000 0.873 50 V CB 2.013 33.840 31.823 0.006 0.000 0.992 50 V HN 0.561 nan 8.190 nan 0.000 0.428 51 L N 4.246 125.462 121.223 -0.011 0.000 2.264 51 L HA 0.726 5.067 4.340 0.001 0.000 0.289 51 L C 0.596 177.417 176.870 -0.080 0.000 1.044 51 L CA -0.114 54.703 54.840 -0.039 0.000 0.807 51 L CB 1.029 43.069 42.059 -0.031 0.000 1.192 51 L HN 0.827 nan 8.230 nan 0.000 0.425 52 G N 5.942 114.681 108.800 -0.103 0.000 2.348 52 G HA2 0.543 4.503 3.960 0.001 0.000 0.312 52 G HA3 0.543 4.503 3.960 0.001 0.000 0.312 52 G C -0.877 173.859 174.900 -0.273 0.000 1.126 52 G CA -0.573 44.440 45.100 -0.145 0.000 0.865 52 G HN 0.573 nan 8.290 nan 0.000 0.474 53 L N 2.544 123.540 121.223 -0.379 0.000 2.298 53 L HA 0.494 4.835 4.340 0.001 0.000 0.284 53 L C -0.330 176.090 176.870 -0.751 0.000 1.013 53 L CA -1.044 53.364 54.840 -0.721 0.000 0.824 53 L CB 1.949 43.483 42.059 -0.874 0.000 1.221 53 L HN 0.319 nan 8.230 nan 0.000 0.418 54 V N 4.619 124.097 119.914 -0.727 0.000 2.305 54 V HA 0.475 4.596 4.120 0.001 0.000 0.275 54 V C -1.149 174.748 176.094 -0.329 0.000 1.020 54 V CA -0.139 61.883 62.300 -0.462 0.000 0.811 54 V CB 0.775 32.403 31.823 -0.325 0.000 1.031 54 V HN 0.438 nan 8.190 nan 0.000 0.439 55 F N 6.700 126.555 119.950 -0.159 0.000 2.308 55 F HA 0.499 5.026 4.527 0.001 0.000 0.370 55 F C 0.699 176.424 175.800 -0.125 0.000 1.100 55 F CA -1.335 56.567 58.000 -0.163 0.000 1.108 55 F CB 1.379 40.302 39.000 -0.128 0.000 1.293 55 F HN 0.342 nan 8.300 nan 0.000 0.478 56 L N 1.357 122.591 121.223 0.018 0.000 2.353 56 L HA -0.091 4.250 4.340 0.001 0.000 0.220 56 L C 0.828 177.719 176.870 0.036 0.000 1.133 56 L CA 1.294 56.142 54.840 0.013 0.000 0.798 56 L CB -0.717 41.324 42.059 -0.031 0.000 0.922 56 L HN 0.300 nan 8.230 nan 0.000 0.445 57 K N 0.092 120.465 120.400 -0.044 0.000 2.507 57 K HA 0.636 4.957 4.320 0.001 0.000 0.252 57 K C -0.545 176.051 176.600 -0.007 0.000 0.943 57 K CA -0.380 55.910 56.287 0.005 0.000 0.808 57 K CB 1.365 33.806 32.500 -0.098 0.000 1.142 57 K HN -0.036 nan 8.250 nan 0.000 0.426 58 A N 2.463 125.309 122.820 0.044 0.000 2.555 58 A HA 0.373 4.693 4.320 0.001 0.000 0.233 58 A C -0.139 177.407 177.584 -0.063 0.000 1.060 58 A CA 0.616 52.672 52.037 0.032 0.000 0.759 58 A CB 0.063 19.094 19.000 0.052 0.000 0.995 58 A HN 0.690 nan 8.150 nan 0.000 0.506 59 S N 0.797 116.432 115.700 -0.108 0.000 2.441 59 S HA 0.261 4.731 4.470 0.001 0.000 0.187 59 S C 0.774 175.306 174.600 -0.113 0.000 0.917 59 S CA 0.089 58.185 58.200 -0.173 0.000 1.078 59 S CB -0.164 62.812 63.200 -0.372 0.000 1.379 59 S HN 0.798 nan 8.310 nan 0.000 0.399 60 T N 3.369 117.910 114.554 -0.022 0.000 2.652 60 T HA -0.154 4.197 4.350 0.001 0.000 0.267 60 T C 1.983 176.694 174.700 0.019 0.000 1.039 60 T CA 1.647 63.759 62.100 0.020 0.000 1.153 60 T CB -0.251 68.633 68.868 0.027 0.000 0.863 60 T HN 0.647 nan 8.240 nan 0.000 0.428 61 R N 0.462 120.966 120.500 0.006 0.000 2.103 61 R HA -0.159 4.182 4.340 0.001 0.000 0.242 61 R C 2.254 178.565 176.300 0.018 0.000 1.142 61 R CA 2.002 58.111 56.100 0.015 0.000 0.960 61 R CB -0.609 29.704 30.300 0.021 0.000 0.858 61 R HN 0.339 nan 8.270 nan 0.000 0.439 62 T N 0.095 114.641 114.554 -0.013 0.000 2.812 62 T HA -0.075 4.275 4.350 0.001 0.000 0.264 62 T C 1.787 176.597 174.700 0.183 0.000 1.042 62 T CA 1.303 63.420 62.100 0.028 0.000 1.140 62 T CB -0.184 68.566 68.868 -0.197 0.000 0.870 62 T HN 0.330 nan 8.240 nan 0.000 0.445 63 R N 0.458 121.042 120.500 0.139 0.000 2.075 63 R HA -0.015 4.325 4.340 0.001 0.000 0.232 63 R C 2.490 178.914 176.300 0.208 0.000 1.126 63 R CA 1.034 57.353 56.100 0.366 0.000 0.963 63 R CB -0.618 29.902 30.300 0.367 0.000 0.858 63 R HN 0.261 nan 8.270 nan 0.000 0.435 64 V N 0.556 120.534 119.914 0.108 0.000 2.307 64 V HA -0.217 3.903 4.120 0.001 0.000 0.245 64 V C 2.069 178.171 176.094 0.012 0.000 1.045 64 V CA 2.485 64.813 62.300 0.046 0.000 1.024 64 V CB -0.231 31.610 31.823 0.029 0.000 0.651 64 V HN 0.659 nan 8.190 nan 0.000 0.449 65 S N -0.707 114.993 115.700 0.001 0.000 2.382 65 S HA -0.186 4.285 4.470 0.001 0.000 0.228 65 S C 1.923 176.438 174.600 -0.141 0.000 1.027 65 S CA 1.827 59.967 58.200 -0.100 0.000 0.991 65 S CB -0.897 62.207 63.200 -0.159 0.000 0.823 65 S HN 0.562 nan 8.310 nan 0.000 0.469 66 F N 1.992 121.931 119.950 -0.019 0.000 2.206 66 F HA 0.065 4.592 4.527 0.000 0.000 0.298 66 F C 3.101 178.834 175.800 -0.112 0.000 1.090 66 F CA 1.322 59.308 58.000 -0.024 0.000 1.323 66 F CB -0.947 38.092 39.000 0.065 0.000 1.028 66 F HN 0.292 nan 8.300 nan 0.000 0.492 67 T N -0.948 113.614 114.554 0.014 0.000 2.777 67 T HA -0.104 4.247 4.350 0.001 0.000 0.266 67 T C 2.137 176.549 174.700 -0.480 0.000 1.040 67 T CA 1.499 63.417 62.100 -0.302 0.000 1.141 67 T CB -0.488 68.180 68.868 -0.333 0.000 0.868 67 T HN -0.002 nan 8.240 nan 0.000 0.444 68 V N 1.833 121.612 119.914 -0.224 0.000 2.515 68 V HA -0.037 4.083 4.120 0.001 0.000 0.250 68 V C 3.019 179.084 176.094 -0.048 0.000 1.058 68 V CA 1.611 63.859 62.300 -0.086 0.000 1.064 68 V CB -1.282 30.525 31.823 -0.028 0.000 0.675 68 V HN 0.617 nan 8.190 nan 0.000 0.461 69 A N -0.397 122.372 122.820 -0.085 0.000 1.902 69 A HA -0.275 4.045 4.320 0.001 0.000 0.217 69 A C 2.160 179.745 177.584 0.001 0.000 1.181 69 A CA 2.442 54.444 52.037 -0.058 0.000 0.623 69 A CB -0.510 18.427 19.000 -0.105 0.000 0.818 69 A HN 0.464 nan 8.150 nan 0.000 0.443 70 M N -1.629 117.964 119.600 -0.011 0.000 2.132 70 M HA -0.045 4.436 4.480 0.001 0.000 0.263 70 M C 1.828 178.214 176.300 0.143 0.000 1.065 70 M CA 1.422 56.746 55.300 0.039 0.000 1.122 70 M CB -0.691 31.910 32.600 0.002 0.000 1.365 70 M HN 0.423 nan 8.290 nan 0.000 0.411 71 Y N 0.799 121.116 120.300 0.028 0.000 2.114 71 Y HA -0.240 4.310 4.550 0.001 0.000 0.282 71 Y C 2.411 178.326 175.900 0.025 0.000 1.165 71 Y CA 1.584 59.698 58.100 0.023 0.000 1.148 71 Y CB -1.437 37.035 38.460 0.020 0.000 0.972 71 Y HN 0.437 nan 8.280 nan 0.000 0.504 72 Q N -0.552 119.363 119.800 0.191 0.000 2.437 72 Q HA -0.086 4.254 4.340 0.001 0.000 0.210 72 Q C 1.718 177.775 176.000 0.094 0.000 0.972 72 Q CA 0.614 56.486 55.803 0.115 0.000 0.903 72 Q CB -0.135 28.653 28.738 0.083 0.000 0.967 72 Q HN 0.475 nan 8.270 nan 0.000 0.486 73 L N -1.161 120.123 121.223 0.100 0.000 2.607 73 L HA 0.166 4.506 4.340 0.001 0.000 0.228 73 L C 1.033 177.963 176.870 0.100 0.000 1.123 73 L CA 0.333 55.224 54.840 0.084 0.000 0.890 73 L CB 0.268 42.369 42.059 0.069 0.000 1.103 73 L HN 0.368 nan 8.230 nan 0.000 0.468 74 G N -0.053 108.818 108.800 0.118 0.000 2.157 74 G HA2 -0.218 3.742 3.960 0.001 0.000 0.248 74 G HA3 -0.218 3.742 3.960 0.001 0.000 0.248 74 G C 0.461 175.423 174.900 0.105 0.000 0.979 74 G CA -0.051 45.126 45.100 0.129 0.000 0.650 74 G HN 0.503 nan 8.290 nan 0.000 0.529 75 G N -1.505 107.360 108.800 0.108 0.000 2.552 75 G HA2 0.642 4.602 3.960 0.001 0.000 0.318 75 G HA3 0.642 4.602 3.960 0.001 0.000 0.318 75 G C -0.370 174.613 174.900 0.138 0.000 1.240 75 G CA -0.353 44.789 45.100 0.070 0.000 1.002 75 G HN 0.250 nan 8.290 nan 0.000 0.493 76 Q N -1.294 118.562 119.800 0.093 0.000 2.297 76 Q HA 0.600 4.940 4.340 0.001 0.000 0.269 76 Q C -0.546 175.523 176.000 0.114 0.000 1.051 76 Q CA -0.783 55.113 55.803 0.156 0.000 0.869 76 Q CB 2.268 31.044 28.738 0.063 0.000 1.346 76 Q HN 0.656 nan 8.270 nan 0.000 0.457 77 V N -0.745 119.251 119.914 0.136 0.000 3.007 77 V HA 0.745 4.865 4.120 0.001 0.000 0.311 77 V C -1.290 174.808 176.094 0.007 0.000 1.120 77 V CA -0.659 61.647 62.300 0.011 0.000 0.980 77 V CB 2.196 33.956 31.823 -0.106 0.000 1.033 77 V HN 0.708 nan 8.190 nan 0.000 0.429 78 I N 3.008 123.551 120.570 -0.046 0.000 2.619 78 I HA 0.478 4.648 4.170 0.001 0.000 0.292 78 I C -1.417 174.634 176.117 -0.110 0.000 1.100 78 I CA -0.472 60.797 61.300 -0.051 0.000 1.043 78 I CB 2.112 40.088 38.000 -0.041 0.000 1.239 78 I HN 0.714 nan 8.210 nan 0.000 0.420 79 D N 6.246 126.585 120.400 -0.102 0.000 2.249 79 D HA 0.485 5.125 4.640 0.001 0.000 0.246 79 D C -0.874 175.350 176.300 -0.127 0.000 1.114 79 D CA -0.093 53.814 54.000 -0.156 0.000 0.854 79 D CB 1.045 41.785 40.800 -0.100 0.000 1.132 79 D HN 0.109 nan 8.370 nan 0.000 0.461 92 P HA -0.001 nan 4.420 nan 0.000 0.264 92 P C 0.988 178.176 177.300 -0.188 0.000 1.193 92 P CA -0.159 62.863 63.100 -0.130 0.000 0.763 92 P CB 0.848 32.456 31.700 -0.152 0.000 0.810 93 V N 3.224 123.002 119.914 -0.227 0.000 2.469 93 V HA -0.314 3.806 4.120 0.001 0.000 0.251 93 V C 1.946 177.782 176.094 -0.430 0.000 1.064 93 V CA 1.877 63.941 62.300 -0.394 0.000 1.066 93 V CB -1.180 30.307 31.823 -0.560 0.000 0.667 93 V HN 0.604 nan 8.190 nan 0.000 0.461 94 R N 0.410 120.643 120.500 -0.444 0.000 2.159 94 R HA -0.141 4.199 4.340 0.001 0.000 0.237 94 R C 1.707 177.731 176.300 -0.461 0.000 1.131 94 R CA 1.959 57.640 56.100 -0.698 0.000 0.982 94 R CB -0.871 28.645 30.300 -1.307 0.000 0.868 94 R HN 0.478 nan 8.270 nan 0.000 0.453 95 D N 0.730 120.937 120.400 -0.322 0.000 2.110 95 D HA -0.048 4.592 4.640 0.001 0.000 0.202 95 D C 1.864 178.071 176.300 -0.156 0.000 0.975 95 D CA 1.854 55.727 54.000 -0.212 0.000 0.839 95 D CB -0.472 40.233 40.800 -0.158 0.000 0.996 95 D HN 0.193 nan 8.370 nan 0.000 0.464 96 T N 1.164 115.632 114.554 -0.143 0.000 2.635 96 T HA -0.184 4.166 4.350 0.001 0.000 0.267 96 T C 2.041 176.714 174.700 -0.046 0.000 1.040 96 T CA 1.855 63.913 62.100 -0.070 0.000 1.156 96 T CB -0.440 68.405 68.868 -0.039 0.000 0.863 96 T HN 0.186 nan 8.240 nan 0.000 0.430 97 A N 1.635 124.392 122.820 -0.105 0.000 1.902 97 A HA -0.121 4.199 4.320 0.001 0.000 0.217 97 A C 2.423 180.001 177.584 -0.010 0.000 1.181 97 A CA 1.525 53.562 52.037 -0.001 0.000 0.623 97 A CB -0.545 18.434 19.000 -0.034 0.000 0.818 97 A HN 0.408 nan 8.150 nan 0.000 0.443 98 R N -1.001 119.462 120.500 -0.062 0.000 2.096 98 R HA -0.077 4.263 4.340 0.001 0.000 0.235 98 R C 2.170 178.392 176.300 -0.131 0.000 1.127 98 R CA 1.391 57.450 56.100 -0.069 0.000 0.968 98 R CB -0.558 29.691 30.300 -0.086 0.000 0.861 98 R HN 0.468 nan 8.270 nan 0.000 0.440 99 V N 0.683 120.499 119.914 -0.164 0.000 2.379 99 V HA -0.157 3.963 4.120 0.001 0.000 0.245 99 V C 1.894 177.743 176.094 -0.409 0.000 1.044 99 V CA 1.453 63.572 62.300 -0.301 0.000 1.036 99 V CB -0.235 31.462 31.823 -0.210 0.000 0.664 99 V HN 0.164 nan 8.190 nan 0.000 0.453 100 L N 1.752 122.877 121.223 -0.164 0.000 2.042 100 L HA -0.011 4.329 4.340 0.001 0.000 0.210 100 L C 2.606 179.428 176.870 -0.079 0.000 1.076 100 L CA 2.338 57.144 54.840 -0.057 0.000 0.749 100 L CB -1.680 40.407 42.059 0.048 0.000 0.893 100 L HN 0.450 nan 8.230 nan 0.000 0.432 101 G N -1.516 107.238 108.800 -0.077 0.000 2.498 101 G HA2 -0.216 3.744 3.960 0.001 0.000 0.219 101 G HA3 -0.216 3.744 3.960 0.001 0.000 0.219 101 G C 1.653 176.501 174.900 -0.086 0.000 1.119 101 G CA 0.220 45.291 45.100 -0.050 0.000 0.766 101 G HN 0.226 nan 8.290 nan 0.000 0.552 102 R N -0.988 119.384 120.500 -0.214 0.000 2.280 102 R HA 0.159 4.499 4.340 0.001 0.000 0.195 102 R C 1.261 177.500 176.300 -0.102 0.000 0.935 102 R CA 0.313 56.279 56.100 -0.222 0.000 1.033 102 R CB -0.119 29.959 30.300 -0.371 0.000 0.964 102 R HN 0.484 nan 8.270 nan 0.000 0.489 103 Y N -0.488 119.813 120.300 0.001 0.000 2.506 103 Y HA 0.126 4.676 4.550 0.000 0.000 0.287 103 Y C 1.362 177.257 175.900 -0.008 0.000 1.147 103 Y CA -0.789 57.308 58.100 -0.005 0.000 1.241 103 Y CB -0.367 38.088 38.460 -0.008 0.000 1.279 103 Y HN -0.262 nan 8.280 nan 0.000 0.527 104 V N -1.916 118.089 119.914 0.151 0.000 3.193 104 V HA 0.457 4.577 4.120 0.001 0.000 0.320 104 V C 0.278 176.397 176.094 0.040 0.000 1.112 104 V CA -0.674 61.671 62.300 0.074 0.000 1.026 104 V CB 1.836 33.688 31.823 0.047 0.000 1.128 104 V HN 0.121 nan 8.190 nan 0.000 0.452 105 D N 0.467 120.881 120.400 0.024 0.000 2.417 105 D HA 0.357 4.997 4.640 0.001 0.000 0.207 105 D C 0.629 176.936 176.300 0.011 0.000 1.075 105 D CA 1.218 55.229 54.000 0.018 0.000 0.851 105 D CB 1.404 42.214 40.800 0.018 0.000 0.976 105 D HN 0.962 nan 8.370 nan 0.000 0.505 106 G N 0.407 109.206 108.800 -0.002 0.000 2.632 106 G HA2 0.552 4.513 3.960 0.001 0.000 0.292 106 G HA3 0.552 4.513 3.960 0.001 0.000 0.292 106 G C -1.835 173.036 174.900 -0.048 0.000 1.465 106 G CA -0.655 44.437 45.100 -0.014 0.000 0.824 106 G HN -0.003 nan 8.290 nan 0.000 0.509 107 L N 0.548 121.729 121.223 -0.070 0.000 2.410 107 L HA 0.759 5.099 4.340 0.001 0.000 0.270 107 L C 0.083 176.835 176.870 -0.198 0.000 0.983 107 L CA -1.076 53.680 54.840 -0.140 0.000 0.822 107 L CB 2.405 44.393 42.059 -0.119 0.000 1.285 107 L HN 0.764 nan 8.230 nan 0.000 0.409 108 A N 4.873 127.500 122.820 -0.322 0.000 2.267 108 A HA 0.766 5.086 4.320 0.001 0.000 0.315 108 A C -0.815 176.556 177.584 -0.354 0.000 1.297 108 A CA -0.407 51.365 52.037 -0.442 0.000 0.865 108 A CB 0.878 19.333 19.000 -0.908 0.000 1.165 108 A HN 0.730 nan 8.150 nan 0.000 0.513 109 I N 1.753 122.184 120.570 -0.232 0.000 2.608 109 I HA 0.746 4.916 4.170 0.001 0.000 0.295 109 I C -0.779 175.307 176.117 -0.053 0.000 1.049 109 I CA -0.947 60.247 61.300 -0.176 0.000 1.063 109 I CB 1.749 39.505 38.000 -0.407 0.000 1.248 109 I HN 0.547 nan 8.210 nan 0.000 0.424 110 R N 5.329 125.860 120.500 0.052 0.000 2.337 110 R HA 0.611 4.951 4.340 0.001 0.000 0.319 110 R C -1.504 174.653 176.300 -0.238 0.000 0.954 110 R CA -0.126 55.905 56.100 -0.115 0.000 0.840 110 R CB 1.332 31.501 30.300 -0.219 0.000 1.164 110 R HN 0.968 nan 8.270 nan 0.000 0.472 111 T N 2.779 117.152 114.554 -0.303 0.000 2.742 111 T HA 0.442 4.793 4.350 0.001 0.000 0.282 111 T C 0.666 175.056 174.700 -0.517 0.000 1.025 111 T CA -0.432 61.418 62.100 -0.418 0.000 1.020 111 T CB 0.738 69.531 68.868 -0.126 0.000 1.317 111 T HN 0.315 nan 8.240 nan 0.000 0.538 112 F N 0.671 120.646 119.950 0.041 0.000 2.315 112 F HA 0.521 5.049 4.527 0.001 0.000 0.284 112 F C 1.669 177.502 175.800 0.055 0.000 1.049 112 F CA -0.128 57.897 58.000 0.041 0.000 1.323 112 F CB -0.408 38.617 39.000 0.041 0.000 1.113 112 F HN 0.558 nan 8.300 nan 0.000 0.544 113 A N 0.496 123.460 122.820 0.240 0.000 2.366 113 A HA 0.268 4.588 4.320 0.001 0.000 0.272 113 A C 1.111 178.762 177.584 0.111 0.000 1.135 113 A CA -0.351 51.779 52.037 0.157 0.000 0.804 113 A CB 0.757 19.843 19.000 0.144 0.000 1.064 113 A HN 0.326 nan 8.150 nan 0.000 0.499 114 Q N 1.723 121.577 119.800 0.089 0.000 2.119 114 Q HA -0.146 4.194 4.340 0.001 0.000 0.201 114 Q C 2.020 178.062 176.000 0.071 0.000 0.972 114 Q CA 2.938 58.788 55.803 0.078 0.000 0.847 114 Q CB -0.513 28.253 28.738 0.047 0.000 0.903 114 Q HN 0.984 nan 8.270 nan 0.000 0.433 115 T N -1.955 112.634 114.554 0.058 0.000 2.720 115 T HA -0.232 4.118 4.350 0.001 0.000 0.268 115 T C 1.687 176.450 174.700 0.105 0.000 1.037 115 T CA 1.466 63.605 62.100 0.064 0.000 1.144 115 T CB -0.467 68.430 68.868 0.049 0.000 0.864 115 T HN 0.530 nan 8.240 nan 0.000 0.444 116 E N 0.424 120.700 120.200 0.127 0.000 2.085 116 E HA -0.134 4.216 4.350 0.001 0.000 0.194 116 E C 2.145 178.907 176.600 0.270 0.000 0.994 116 E CA 1.022 57.532 56.400 0.182 0.000 0.801 116 E CB -0.295 29.523 29.700 0.196 0.000 0.743 116 E HN 0.428 nan 8.360 nan 0.000 0.453 117 L N 1.513 122.853 121.223 0.196 0.000 2.046 117 L HA -0.184 4.156 4.340 0.001 0.000 0.208 117 L C 1.848 178.836 176.870 0.196 0.000 1.077 117 L CA 1.939 56.885 54.840 0.177 0.000 0.747 117 L CB -0.319 41.789 42.059 0.082 0.000 0.896 117 L HN 0.165 nan 8.230 nan 0.000 0.432 118 E N -1.070 119.217 120.200 0.144 0.000 2.150 118 E HA -0.202 4.148 4.350 0.001 0.000 0.193 118 E C 2.008 178.701 176.600 0.154 0.000 0.985 118 E CA 0.823 57.292 56.400 0.115 0.000 0.814 118 E CB -0.140 29.599 29.700 0.064 0.000 0.752 118 E HN 0.467 nan 8.360 nan 0.000 0.466 119 E N 0.514 120.822 120.200 0.179 0.000 2.058 119 E HA -0.194 4.156 4.350 0.001 0.000 0.194 119 E C 1.904 178.621 176.600 0.195 0.000 0.997 119 E CA 1.270 57.786 56.400 0.194 0.000 0.801 119 E CB -0.288 29.479 29.700 0.113 0.000 0.746 119 E HN 0.393 nan 8.360 nan 0.000 0.450 120 Y N 0.613 120.992 120.300 0.132 0.000 2.097 120 Y HA -0.232 4.318 4.550 0.000 0.000 0.282 120 Y C 2.470 178.421 175.900 0.086 0.000 1.152 120 Y CA 1.462 59.623 58.100 0.102 0.000 1.136 120 Y CB -0.582 37.907 38.460 0.049 0.000 0.975 120 Y HN 0.075 nan 8.280 nan 0.000 0.498 121 A N -0.916 122.046 122.820 0.238 0.000 1.940 121 A HA -0.288 4.032 4.320 0.001 0.000 0.219 121 A C 2.042 179.690 177.584 0.108 0.000 1.176 121 A CA 2.052 54.172 52.037 0.138 0.000 0.631 121 A CB -1.197 17.862 19.000 0.099 0.000 0.814 121 A HN 0.727 nan 8.150 nan 0.000 0.446 122 H N -2.879 116.150 119.070 -0.069 0.000 2.357 122 H HA -0.145 4.411 4.556 0.001 0.000 0.301 122 H C 1.526 176.619 175.328 -0.391 0.000 1.082 122 H CA 1.754 57.637 56.048 -0.276 0.000 1.342 122 H CB 0.037 29.541 29.762 -0.430 0.000 1.389 122 H HN 0.576 nan 8.280 nan 0.000 0.511 123 Y N -0.636 119.636 120.300 -0.046 0.000 2.497 123 Y HA 0.263 4.813 4.550 0.001 0.000 0.265 123 Y C 2.426 178.290 175.900 -0.061 0.000 1.111 123 Y CA 0.425 58.438 58.100 -0.145 0.000 1.288 123 Y CB 0.079 38.403 38.460 -0.226 0.000 1.082 123 Y HN 0.296 nan 8.280 nan 0.000 0.536 124 A N 0.172 123.064 122.820 0.121 0.000 1.902 124 A HA 0.103 4.423 4.320 0.001 0.000 0.217 124 A C 2.329 179.943 177.584 0.050 0.000 1.181 124 A CA 1.702 53.795 52.037 0.093 0.000 0.623 124 A CB -1.270 17.801 19.000 0.120 0.000 0.818 124 A HN 0.659 nan 8.150 nan 0.000 0.443 125 G N -1.293 107.533 108.800 0.044 0.000 2.162 125 G HA2 -0.252 3.708 3.960 0.001 0.000 0.260 125 G HA3 -0.252 3.708 3.960 0.001 0.000 0.260 125 G C 0.237 175.154 174.900 0.028 0.000 0.976 125 G CA 0.702 45.819 45.100 0.029 0.000 0.655 125 G HN 1.559 nan 8.290 nan 0.000 0.533 126 I N -3.807 116.784 120.570 0.035 0.000 2.969 126 I HA 0.720 4.890 4.170 0.001 0.000 0.307 126 I C -2.719 173.418 176.117 0.033 0.000 1.149 126 I CA -3.328 57.990 61.300 0.030 0.000 1.008 126 I CB 1.712 39.726 38.000 0.023 0.000 1.232 126 I HN -0.178 nan 8.210 nan 0.000 0.435 127 P HA 0.135 nan 4.420 nan 0.000 0.264 127 P C -0.861 176.449 177.300 0.016 0.000 1.193 127 P CA 0.059 63.174 63.100 0.026 0.000 0.763 127 P CB 0.665 32.377 31.700 0.020 0.000 0.810 128 V N 5.728 125.655 119.914 0.022 0.000 2.495 128 V HA 0.433 4.553 4.120 0.001 0.000 0.298 128 V C 0.237 176.335 176.094 0.005 0.000 1.031 128 V CA -0.460 61.842 62.300 0.003 0.000 0.871 128 V CB 1.669 33.512 31.823 0.034 0.000 0.988 128 V HN 0.380 nan 8.190 nan 0.000 0.432 129 I N 3.625 124.180 120.570 -0.024 0.000 2.509 129 I HA 0.393 4.564 4.170 0.001 0.000 0.293 129 I C -0.114 175.999 176.117 -0.006 0.000 1.020 129 I CA -0.684 60.626 61.300 0.016 0.000 1.088 129 I CB 1.992 40.028 38.000 0.060 0.000 1.267 129 I HN 0.519 nan 8.210 nan 0.000 0.430 130 N N 4.617 123.347 118.700 0.051 0.000 2.399 130 N HA 0.195 4.935 4.740 0.001 0.000 0.259 130 N C 0.572 176.137 175.510 0.091 0.000 1.160 130 N CA 0.085 53.162 53.050 0.044 0.000 0.946 130 N CB 1.483 40.012 38.487 0.069 0.000 1.156 130 N HN 0.764 nan 8.380 nan 0.000 0.489 131 A N 4.115 126.941 122.820 0.010 0.000 2.067 131 A HA 0.224 4.544 4.320 0.001 0.000 0.217 131 A C 0.610 178.166 177.584 -0.046 0.000 1.156 131 A CA 0.491 52.563 52.037 0.058 0.000 0.683 131 A CB -0.024 18.945 19.000 -0.051 0.000 0.808 131 A HN 0.690 nan 8.150 nan 0.000 0.455 132 L N -1.083 120.057 121.223 -0.139 0.000 4.834 132 L HA 0.190 4.530 4.340 0.001 0.000 0.241 132 L C -0.886 175.863 176.870 -0.201 0.000 1.063 132 L CA 0.053 54.711 54.840 -0.303 0.000 0.963 132 L CB 1.013 42.755 42.059 -0.528 0.000 1.648 132 L HN 0.400 nan 8.230 nan 0.000 0.392 133 T N -1.816 112.666 114.554 -0.120 0.000 2.804 133 T HA 0.439 4.789 4.350 0.001 0.000 0.290 133 T C 0.125 174.840 174.700 0.025 0.000 1.099 133 T CA -0.597 61.477 62.100 -0.044 0.000 1.011 133 T CB 1.762 70.654 68.868 0.040 0.000 1.291 133 T HN 0.469 nan 8.240 nan 0.000 0.523 134 D N -0.622 119.846 120.400 0.113 0.000 2.219 134 D HA -0.014 4.627 4.640 0.001 0.000 0.205 134 D C 1.500 177.915 176.300 0.192 0.000 0.970 134 D CA 1.339 55.434 54.000 0.157 0.000 0.851 134 D CB -0.206 40.716 40.800 0.203 0.000 0.943 134 D HN 0.721 nan 8.370 nan 0.000 0.488 135 H N -0.280 118.853 119.070 0.104 0.000 2.431 135 H HA 0.254 4.811 4.556 0.000 0.000 0.295 135 H C 0.257 175.707 175.328 0.204 0.000 1.038 135 H CA 0.812 56.961 56.048 0.167 0.000 1.360 135 H CB 0.659 30.490 29.762 0.115 0.000 1.433 135 H HN -0.035 nan 8.280 nan 0.000 0.536 136 E N -1.290 118.946 120.200 0.060 0.000 2.445 136 E HA 0.151 4.501 4.350 0.001 0.000 0.279 136 E C -1.440 175.208 176.600 0.081 0.000 1.018 136 E CA -0.718 55.685 56.400 0.005 0.000 0.816 136 E CB 2.003 31.695 29.700 -0.012 0.000 1.356 136 E HN 0.361 nan 8.360 nan 0.000 0.462 137 H N 2.005 121.055 119.070 -0.034 0.000 2.562 137 H HA 0.192 4.748 4.556 0.001 0.000 0.230 137 H C -1.998 173.325 175.328 -0.007 0.000 1.415 137 H CA -2.033 54.008 56.048 -0.011 0.000 1.454 137 H CB 0.963 30.713 29.762 -0.020 0.000 1.716 137 H HN 0.227 nan 8.280 nan 0.000 0.538 138 P HA -0.177 nan 4.420 nan 0.000 0.215 138 P C 1.356 178.666 177.300 0.017 0.000 1.157 138 P CA 1.117 64.250 63.100 0.056 0.000 0.868 138 P CB 0.241 31.985 31.700 0.073 0.000 0.788 139 C N -0.542 118.802 119.300 0.073 0.000 2.413 139 C HA -0.123 4.337 4.460 0.001 0.000 0.277 139 C C 3.043 177.954 174.990 -0.131 0.000 1.265 139 C CA 1.317 60.338 59.018 0.004 0.000 1.752 139 C CB -1.907 25.881 27.740 0.081 0.000 1.998 139 C HN 0.281 nan 8.230 nan 0.000 0.489 140 Q N 0.976 120.573 119.800 -0.338 0.000 2.084 140 Q HA -0.123 4.217 4.340 0.001 0.000 0.202 140 Q C 1.984 177.868 176.000 -0.194 0.000 0.978 140 Q CA 1.984 57.518 55.803 -0.448 0.000 0.844 140 Q CB -0.376 27.744 28.738 -1.029 0.000 0.898 140 Q HN 0.469 nan 8.270 nan 0.000 0.426 141 V N 0.402 120.221 119.914 -0.157 0.000 2.667 141 V HA -0.169 3.952 4.120 0.001 0.000 0.252 141 V C 2.273 178.339 176.094 -0.046 0.000 1.065 141 V CA 1.305 63.554 62.300 -0.084 0.000 1.083 141 V CB -0.437 31.327 31.823 -0.099 0.000 0.692 141 V HN 0.521 nan 8.190 nan 0.000 0.468 142 V N -0.991 118.896 119.914 -0.046 0.000 2.453 142 V HA -0.066 4.054 4.120 0.001 0.000 0.247 142 V C 2.475 178.563 176.094 -0.012 0.000 1.048 142 V CA 1.719 64.005 62.300 -0.024 0.000 1.049 142 V CB -1.249 30.563 31.823 -0.018 0.000 0.672 142 V HN 0.357 nan 8.190 nan 0.000 0.457 143 A N 0.750 123.553 122.820 -0.029 0.000 1.898 143 A HA -0.188 4.133 4.320 0.001 0.000 0.216 143 A C 1.976 179.575 177.584 0.024 0.000 1.181 143 A CA 1.915 53.946 52.037 -0.009 0.000 0.620 143 A CB -0.785 18.188 19.000 -0.045 0.000 0.819 143 A HN 0.584 nan 8.150 nan 0.000 0.442 144 D N -0.114 120.306 120.400 0.034 0.000 2.097 144 D HA -0.120 4.520 4.640 0.001 0.000 0.195 144 D C 1.795 178.142 176.300 0.079 0.000 0.989 144 D CA 0.944 54.998 54.000 0.091 0.000 0.827 144 D CB -0.362 40.544 40.800 0.177 0.000 0.966 144 D HN 0.235 nan 8.370 nan 0.000 0.456 145 L N 1.060 122.309 121.223 0.045 0.000 2.079 145 L HA -0.100 4.240 4.340 0.001 0.000 0.210 145 L C 2.416 179.317 176.870 0.051 0.000 1.081 145 L CA 1.007 55.868 54.840 0.035 0.000 0.752 145 L CB -1.068 40.989 42.059 -0.004 0.000 0.896 145 L HN 0.107 nan 8.230 nan 0.000 0.433 146 L N -1.289 119.965 121.223 0.051 0.000 2.046 146 L HA -0.250 4.090 4.340 0.001 0.000 0.208 146 L C 2.265 179.181 176.870 0.077 0.000 1.077 146 L CA 1.623 56.503 54.840 0.067 0.000 0.747 146 L CB -0.293 41.809 42.059 0.072 0.000 0.896 146 L HN 0.304 nan 8.230 nan 0.000 0.432 147 T N 0.282 114.881 114.554 0.076 0.000 2.737 147 T HA -0.163 4.187 4.350 0.001 0.000 0.265 147 T C 1.880 176.641 174.700 0.102 0.000 1.038 147 T CA 1.637 63.782 62.100 0.075 0.000 1.144 147 T CB -0.231 68.675 68.868 0.062 0.000 0.866 147 T HN 0.276 nan 8.240 nan 0.000 0.434 148 I N 1.184 121.836 120.570 0.137 0.000 2.226 148 I HA -0.186 3.985 4.170 0.001 0.000 0.245 148 I C 2.767 179.022 176.117 0.231 0.000 1.100 148 I CA 1.239 62.676 61.300 0.228 0.000 1.374 148 I CB -0.352 37.756 38.000 0.181 0.000 1.057 148 I HN 0.127 nan 8.210 nan 0.000 0.413 149 R N 1.836 122.415 120.500 0.132 0.000 2.091 149 R HA -0.197 4.144 4.340 0.001 0.000 0.238 149 R C 1.878 178.224 176.300 0.076 0.000 1.136 149 R CA 1.814 57.972 56.100 0.097 0.000 0.959 149 R CB -0.568 29.765 30.300 0.055 0.000 0.856 149 R HN 0.388 nan 8.270 nan 0.000 0.437 150 E N -0.509 119.730 120.200 0.065 0.000 2.204 150 E HA -0.119 4.232 4.350 0.001 0.000 0.194 150 E C 1.562 178.156 176.600 -0.010 0.000 0.989 150 E CA 1.374 57.796 56.400 0.037 0.000 0.824 150 E CB -0.090 29.638 29.700 0.047 0.000 0.756 150 E HN 0.504 nan 8.360 nan 0.000 0.477 151 N N -0.362 118.322 118.700 -0.028 0.000 2.220 151 N HA -0.026 4.714 4.740 0.001 0.000 0.182 151 N C 0.876 176.154 175.510 -0.387 0.000 1.023 151 N CA 0.842 53.749 53.050 -0.238 0.000 0.856 151 N CB 0.104 38.380 38.487 -0.353 0.000 0.997 151 N HN 0.048 nan 8.380 nan 0.000 0.429 152 F N -0.888 119.058 119.950 -0.006 0.000 2.695 152 F HA 0.379 4.906 4.527 0.000 0.000 0.303 152 F C 1.620 177.401 175.800 -0.032 0.000 1.091 152 F CA -0.002 57.984 58.000 -0.024 0.000 1.300 152 F CB 0.298 39.267 39.000 -0.053 0.000 1.071 152 F HN 0.016 nan 8.300 nan 0.000 0.578 153 G N 1.425 110.287 108.800 0.103 0.000 2.155 153 G HA2 -0.312 3.648 3.960 0.001 0.000 0.257 153 G HA3 -0.312 3.648 3.960 0.001 0.000 0.257 153 G C 0.409 175.335 174.900 0.043 0.000 0.983 153 G CA 0.643 45.771 45.100 0.047 0.000 0.676 153 G HN 0.561 nan 8.290 nan 0.000 0.528 154 R N -2.209 118.334 120.500 0.072 0.000 2.835 154 R HA 0.698 5.038 4.340 0.001 0.000 0.271 154 R C -0.527 175.794 176.300 0.035 0.000 1.013 154 R CA -0.400 55.722 56.100 0.036 0.000 0.876 154 R CB -0.136 30.170 30.300 0.010 0.000 1.348 154 R HN 0.315 nan 8.270 nan 0.000 0.453 155 L N -0.602 120.629 121.223 0.014 0.000 2.598 155 L HA 0.445 4.786 4.340 0.001 0.000 0.205 155 L C 0.706 177.559 176.870 -0.029 0.000 1.054 155 L CA 0.334 55.173 54.840 -0.000 0.000 0.934 155 L CB 0.276 42.358 42.059 0.039 0.000 1.704 155 L HN 0.805 nan 8.230 nan 0.000 0.491 156 A N 0.297 123.117 122.820 0.000 0.000 2.498 156 A HA 0.391 4.711 4.320 0.001 0.000 0.239 156 A C 1.356 178.913 177.584 -0.045 0.000 1.068 156 A CA 0.947 52.980 52.037 -0.008 0.000 0.766 156 A CB -0.240 18.767 19.000 0.011 0.000 1.003 156 A HN 0.734 nan 8.150 nan 0.000 0.497 157 G N 0.348 109.124 108.800 -0.040 0.000 2.284 157 G HA2 -0.190 3.771 3.960 0.001 0.000 0.247 157 G HA3 -0.190 3.771 3.960 0.001 0.000 0.247 157 G C 0.198 175.047 174.900 -0.084 0.000 1.012 157 G CA 0.449 45.520 45.100 -0.049 0.000 0.618 157 G HN 0.863 nan 8.290 nan 0.000 0.521 158 L N 0.649 121.779 121.223 -0.156 0.000 2.474 158 L HA 0.622 4.963 4.340 0.001 0.000 0.259 158 L C 0.763 177.631 176.870 -0.003 0.000 1.232 158 L CA 0.301 54.990 54.840 -0.251 0.000 0.821 158 L CB 0.893 42.735 42.059 -0.362 0.000 1.108 158 L HN 0.307 nan 8.230 nan 0.000 0.495 159 K N 1.841 122.359 120.400 0.197 0.000 2.426 159 K HA 0.481 4.801 4.320 0.001 0.000 0.254 159 K C -1.828 174.806 176.600 0.057 0.000 0.936 159 K CA -0.744 55.607 56.287 0.107 0.000 0.801 159 K CB 1.401 33.951 32.500 0.084 0.000 1.139 159 K HN 0.331 nan 8.250 nan 0.000 0.424 160 L N 3.514 124.758 121.223 0.035 0.000 2.322 160 L HA 0.648 4.988 4.340 0.001 0.000 0.281 160 L C -1.272 175.635 176.870 0.063 0.000 1.014 160 L CA -0.390 54.480 54.840 0.051 0.000 0.815 160 L CB 1.169 43.256 42.059 0.047 0.000 1.247 160 L HN 0.733 nan 8.230 nan 0.000 0.421 161 A N 5.173 128.040 122.820 0.078 0.000 2.287 161 A HA 0.517 4.837 4.320 0.001 0.000 0.317 161 A C -1.702 175.965 177.584 0.138 0.000 1.220 161 A CA -0.445 51.642 52.037 0.083 0.000 0.835 161 A CB 0.373 19.392 19.000 0.032 0.000 1.180 161 A HN 0.711 nan 8.150 nan 0.000 0.500 162 Y N 3.409 123.731 120.300 0.037 0.000 2.328 162 Y HA 0.536 5.086 4.550 0.001 0.000 0.337 162 Y C -0.364 175.585 175.900 0.081 0.000 0.966 162 Y CA -0.761 57.370 58.100 0.053 0.000 1.136 162 Y CB 1.690 40.124 38.460 -0.044 0.000 1.170 162 Y HN 0.735 nan 8.280 nan 0.000 0.470 163 V N 4.292 123.964 119.914 -0.403 0.000 2.495 163 V HA 1.058 5.178 4.120 0.001 0.000 0.298 163 V C 0.029 175.974 176.094 -0.248 0.000 1.031 163 V CA 0.214 62.444 62.300 -0.116 0.000 0.871 163 V CB 0.735 32.567 31.823 0.014 0.000 0.988 163 V HN 1.261 nan 8.190 nan 0.000 0.432 164 G N 3.583 112.421 108.800 0.063 0.000 2.240 164 G HA2 0.088 4.048 3.960 0.001 0.000 0.199 164 G HA3 0.088 4.048 3.960 0.001 0.000 0.199 164 G C -1.407 173.684 174.900 0.318 0.000 1.342 164 G CA -0.041 45.167 45.100 0.180 0.000 1.145 164 G HN 1.097 nan 8.290 nan 0.000 0.477 165 D N 0.771 121.398 120.400 0.379 0.000 2.264 165 D HA 0.515 5.156 4.640 0.001 0.000 0.250 165 D C 0.981 177.459 176.300 0.297 0.000 1.113 165 D CA 0.716 54.949 54.000 0.387 0.000 0.871 165 D CB 1.017 41.946 40.800 0.215 0.000 1.167 165 D HN 0.903 nan 8.370 nan 0.000 0.447 166 G N 3.908 112.834 108.800 0.209 0.000 2.778 166 G HA2 0.156 4.117 3.960 0.001 0.000 0.287 166 G HA3 0.156 4.117 3.960 0.001 0.000 0.287 166 G C 0.215 175.026 174.900 -0.148 0.000 0.747 166 G CA -0.518 44.586 45.100 0.007 0.000 1.961 166 G HN 0.620 nan 8.290 nan 0.000 0.539 167 N N 0.506 119.046 118.700 -0.267 0.000 2.823 167 N HA 0.176 4.917 4.740 0.001 0.000 0.324 167 N C 1.399 176.532 175.510 -0.630 0.000 1.336 167 N CA -0.555 52.303 53.050 -0.320 0.000 0.861 167 N CB 0.176 38.612 38.487 -0.085 0.000 1.157 167 N HN 0.168 nan 8.380 nan 0.000 0.585 168 N N -0.459 118.046 118.700 -0.324 0.000 2.061 168 N HA -0.231 4.509 4.740 0.001 0.000 0.193 168 N C 1.583 176.974 175.510 -0.198 0.000 1.030 168 N CA 2.433 55.350 53.050 -0.221 0.000 0.856 168 N CB -1.341 37.120 38.487 -0.044 0.000 1.023 168 N HN 0.484 nan 8.380 nan 0.000 0.424 169 V N -2.280 117.544 119.914 -0.151 0.000 2.427 169 V HA 0.104 4.224 4.120 0.001 0.000 0.248 169 V C 2.365 178.226 176.094 -0.388 0.000 1.051 169 V CA 1.590 63.793 62.300 -0.162 0.000 1.048 169 V CB -1.282 30.510 31.823 -0.052 0.000 0.666 169 V HN 0.424 nan 8.190 nan 0.000 0.456 170 A N 0.094 122.561 122.820 -0.589 0.000 1.902 170 A HA -0.207 4.114 4.320 0.001 0.000 0.217 170 A C 2.000 179.344 177.584 -0.400 0.000 1.181 170 A CA 2.080 53.637 52.037 -0.800 0.000 0.623 170 A CB -1.139 17.315 19.000 -0.910 0.000 0.818 170 A HN 0.807 nan 8.150 nan 0.000 0.443 171 H N -0.890 117.999 119.070 -0.302 0.000 2.321 171 H HA -0.061 4.495 4.556 0.001 0.000 0.300 171 H C 2.530 177.728 175.328 -0.218 0.000 1.087 171 H CA 1.118 57.014 56.048 -0.253 0.000 1.319 171 H CB 0.085 29.650 29.762 -0.329 0.000 1.379 171 H HN 0.489 nan 8.280 nan 0.000 0.501 172 S N 0.499 116.150 115.700 -0.081 0.000 2.402 172 S HA -0.088 4.382 4.470 0.001 0.000 0.229 172 S C 2.166 176.693 174.600 -0.123 0.000 1.021 172 S CA 0.649 58.798 58.200 -0.085 0.000 0.974 172 S CB -0.091 63.070 63.200 -0.064 0.000 0.800 172 S HN 0.245 nan 8.310 nan 0.000 0.484 173 L N 0.838 121.940 121.223 -0.202 0.000 2.056 173 L HA -0.056 4.285 4.340 0.001 0.000 0.207 173 L C 2.226 179.007 176.870 -0.148 0.000 1.078 173 L CA 0.943 55.650 54.840 -0.222 0.000 0.749 173 L CB -0.518 41.318 42.059 -0.372 0.000 0.901 173 L HN 0.281 nan 8.230 nan 0.000 0.433 174 L N -0.505 120.636 121.223 -0.136 0.000 2.042 174 L HA -0.273 4.067 4.340 0.001 0.000 0.210 174 L C 2.487 179.321 176.870 -0.061 0.000 1.076 174 L CA 1.427 56.217 54.840 -0.083 0.000 0.749 174 L CB -0.385 41.639 42.059 -0.060 0.000 0.893 174 L HN 0.268 nan 8.230 nan 0.000 0.432 175 L N -1.180 120.006 121.223 -0.061 0.000 2.044 175 L HA -0.088 4.253 4.340 0.001 0.000 0.205 175 L C 2.677 179.519 176.870 -0.047 0.000 1.075 175 L CA 1.289 56.102 54.840 -0.045 0.000 0.747 175 L CB -1.181 40.855 42.059 -0.039 0.000 0.903 175 L HN 0.294 nan 8.230 nan 0.000 0.435 176 G N -0.550 108.214 108.800 -0.060 0.000 2.433 176 G HA2 -0.250 3.711 3.960 0.001 0.000 0.216 176 G HA3 -0.250 3.711 3.960 0.001 0.000 0.216 176 G C 1.642 176.506 174.900 -0.060 0.000 1.186 176 G CA 1.020 46.083 45.100 -0.062 0.000 0.779 176 G HN 0.392 nan 8.290 nan 0.000 0.543 177 C N 0.991 120.256 119.300 -0.058 0.000 2.413 177 C HA 0.107 4.567 4.460 0.001 0.000 0.276 177 C C 3.567 178.539 174.990 -0.030 0.000 1.236 177 C CA 0.966 59.959 59.018 -0.042 0.000 1.735 177 C CB -1.104 26.612 27.740 -0.041 0.000 2.031 177 C HN 0.584 nan 8.230 nan 0.000 0.474 178 A N 0.676 123.479 122.820 -0.029 0.000 1.883 178 A HA -0.261 4.059 4.320 0.001 0.000 0.217 178 A C 2.103 179.682 177.584 -0.009 0.000 1.186 178 A CA 2.081 54.108 52.037 -0.016 0.000 0.624 178 A CB -0.574 18.416 19.000 -0.017 0.000 0.822 178 A HN 0.702 nan 8.150 nan 0.000 0.444 179 K N -0.535 119.853 120.400 -0.020 0.000 2.152 179 K HA -0.103 4.217 4.320 0.001 0.000 0.206 179 K C 1.423 178.021 176.600 -0.004 0.000 1.048 179 K CA 1.561 57.838 56.287 -0.016 0.000 0.933 179 K CB -0.267 32.209 32.500 -0.040 0.000 0.721 179 K HN 0.577 nan 8.250 nan 0.000 0.447 180 V N -3.273 116.625 119.914 -0.025 0.000 3.444 180 V HA 0.385 4.505 4.120 0.001 0.000 0.308 180 V C 0.796 176.926 176.094 0.060 0.000 1.371 180 V CA 0.203 62.514 62.300 0.018 0.000 1.141 180 V CB -0.244 31.543 31.823 -0.060 0.000 1.037 180 V HN 0.353 nan 8.190 nan 0.000 0.433 181 G N 0.677 109.497 108.800 0.034 0.000 2.160 181 G HA2 -0.346 3.615 3.960 0.001 0.000 0.251 181 G HA3 -0.346 3.615 3.960 0.001 0.000 0.251 181 G C -0.019 174.883 174.900 0.004 0.000 1.008 181 G CA 0.681 45.794 45.100 0.022 0.000 0.724 181 G HN 0.769 nan 8.290 nan 0.000 0.514 182 M N 1.597 121.194 119.600 -0.005 0.000 2.188 182 M HA 0.574 5.054 4.480 0.001 0.000 0.357 182 M C 0.514 176.809 176.300 -0.009 0.000 1.204 182 M CA -0.316 54.974 55.300 -0.017 0.000 1.095 182 M CB 0.774 33.358 32.600 -0.026 0.000 1.604 182 M HN 0.086 nan 8.290 nan 0.000 0.464 183 S N 5.265 120.964 115.700 -0.001 0.000 2.576 183 S HA 0.545 5.015 4.470 0.001 0.000 0.276 183 S C -0.481 174.124 174.600 0.009 0.000 1.339 183 S CA -0.580 57.624 58.200 0.007 0.000 1.039 183 S CB 0.683 63.893 63.200 0.016 0.000 0.902 183 S HN 0.728 nan 8.310 nan 0.000 0.516 184 I N 1.324 121.900 120.570 0.009 0.000 2.656 184 I HA 0.628 4.798 4.170 0.001 0.000 0.292 184 I C -1.350 174.783 176.117 0.025 0.000 1.144 184 I CA -0.704 60.605 61.300 0.014 0.000 1.038 184 I CB 1.504 39.500 38.000 -0.006 0.000 1.244 184 I HN 0.678 nan 8.210 nan 0.000 0.420 185 A N 7.032 129.879 122.820 0.044 0.000 2.311 185 A HA 0.622 4.942 4.320 0.001 0.000 0.306 185 A C -1.448 176.195 177.584 0.098 0.000 1.189 185 A CA -0.524 51.548 52.037 0.058 0.000 0.791 185 A CB 1.549 20.579 19.000 0.051 0.000 1.172 185 A HN 0.617 nan 8.150 nan 0.000 0.481 186 V N 3.264 123.242 119.914 0.106 0.000 2.334 186 V HA 0.742 4.862 4.120 0.001 0.000 0.281 186 V C 0.147 176.346 176.094 0.176 0.000 1.016 186 V CA -0.029 62.378 62.300 0.178 0.000 0.832 186 V CB 0.888 32.777 31.823 0.110 0.000 0.999 186 V HN 1.382 nan 8.190 nan 0.000 0.439 187 A N 5.300 128.251 122.820 0.219 0.000 2.260 187 A HA 0.875 5.195 4.320 0.001 0.000 0.314 187 A C 0.236 177.958 177.584 0.230 0.000 1.257 187 A CA 0.153 52.335 52.037 0.242 0.000 0.871 187 A CB 0.995 20.155 19.000 0.268 0.000 1.166 187 A HN 1.333 nan 8.150 nan 0.000 0.522 188 T N 0.251 114.849 114.554 0.074 0.000 2.865 188 T HA 0.786 5.136 4.350 0.001 0.000 0.294 188 T C -3.282 171.166 174.700 -0.419 0.000 1.119 188 T CA -2.136 59.790 62.100 -0.289 0.000 1.007 188 T CB 1.652 70.505 68.868 -0.026 0.000 1.225 188 T HN 0.243 nan 8.240 nan 0.000 0.515 189 P HA 0.221 nan 4.420 nan 0.000 0.272 189 P C 0.947 178.216 177.300 -0.052 0.000 1.230 189 P CA -0.326 62.532 63.100 -0.403 0.000 0.788 189 P CB 0.515 31.753 31.700 -0.770 0.000 0.949 190 E N 2.018 122.220 120.200 0.003 0.000 2.082 190 E HA -0.262 4.088 4.350 0.001 0.000 0.215 190 E C 1.688 178.285 176.600 -0.006 0.000 1.048 190 E CA 2.168 58.576 56.400 0.013 0.000 0.869 190 E CB -0.942 28.758 29.700 0.001 0.000 0.773 190 E HN 0.648 nan 8.360 nan 0.000 0.466 191 G N -1.313 107.466 108.800 -0.035 0.000 2.956 191 G HA2 -0.047 3.913 3.960 0.001 0.000 0.207 191 G HA3 -0.047 3.913 3.960 0.001 0.000 0.207 191 G C 0.215 174.796 174.900 -0.531 0.000 1.162 191 G CA -0.140 44.794 45.100 -0.277 0.000 0.796 191 G HN 0.189 nan 8.290 nan 0.000 0.527 192 F N 1.601 121.499 119.950 -0.087 0.000 2.908 192 F HA 0.243 4.771 4.527 0.000 0.000 0.328 192 F C 1.189 176.983 175.800 -0.009 0.000 1.211 192 F CA -1.122 56.861 58.000 -0.028 0.000 1.291 192 F CB -0.215 38.774 39.000 -0.019 0.000 0.962 192 F HN -0.064 nan 8.300 nan 0.000 0.505 193 T N -0.680 113.922 114.554 0.079 0.000 2.868 193 T HA 0.395 4.746 4.350 0.001 0.000 0.292 193 T C -2.178 172.583 174.700 0.101 0.000 1.028 193 T CA -1.626 60.520 62.100 0.076 0.000 1.059 193 T CB 1.288 70.182 68.868 0.043 0.000 0.991 193 T HN -0.065 nan 8.240 nan 0.000 0.531 194 P HA 0.161 nan 4.420 nan 0.000 0.274 194 P C -0.347 177.073 177.300 0.201 0.000 1.256 194 P CA -0.463 62.779 63.100 0.237 0.000 0.795 194 P CB 0.361 32.188 31.700 0.211 0.000 1.038 195 D N 0.945 121.488 120.400 0.239 0.000 2.520 195 D HA -0.023 4.617 4.640 0.001 0.000 0.243 195 D C -1.398 174.876 176.300 -0.043 0.000 1.160 195 D CA -1.279 52.714 54.000 -0.012 0.000 0.877 195 D CB 0.283 40.946 40.800 -0.228 0.000 1.150 195 D HN 0.076 nan 8.370 nan 0.000 0.494 196 P HA -0.169 nan 4.420 nan 0.000 0.216 196 P C 0.970 178.252 177.300 -0.031 0.000 1.150 196 P CA 1.874 64.964 63.100 -0.016 0.000 0.843 196 P CB 0.148 31.841 31.700 -0.011 0.000 0.787 197 A N -0.356 122.440 122.820 -0.041 0.000 1.908 197 A HA -0.186 4.135 4.320 0.001 0.000 0.218 197 A C 2.300 179.853 177.584 -0.052 0.000 1.181 197 A CA 2.370 54.383 52.037 -0.040 0.000 0.627 197 A CB -1.906 17.071 19.000 -0.037 0.000 0.818 197 A HN 0.204 nan 8.150 nan 0.000 0.445 198 V N -2.753 117.102 119.914 -0.098 0.000 2.427 198 V HA -0.137 3.983 4.120 0.001 0.000 0.248 198 V C 2.172 178.225 176.094 -0.067 0.000 1.051 198 V CA 2.475 64.706 62.300 -0.114 0.000 1.048 198 V CB -1.145 30.517 31.823 -0.268 0.000 0.666 198 V HN 0.350 nan 8.190 nan 0.000 0.456 199 S N 1.273 116.943 115.700 -0.051 0.000 2.348 199 S HA -0.082 4.389 4.470 0.001 0.000 0.221 199 S C 2.337 176.926 174.600 -0.020 0.000 1.033 199 S CA 1.822 60.008 58.200 -0.023 0.000 1.010 199 S CB -0.817 62.379 63.200 -0.007 0.000 0.891 199 S HN 0.952 nan 8.310 nan 0.000 0.442 200 A N 1.852 124.660 122.820 -0.020 0.000 1.917 200 A HA -0.192 4.128 4.320 0.001 0.000 0.219 200 A C 2.069 179.644 177.584 -0.016 0.000 1.182 200 A CA 2.126 54.154 52.037 -0.016 0.000 0.633 200 A CB -0.592 18.398 19.000 -0.016 0.000 0.819 200 A HN 0.360 nan 8.150 nan 0.000 0.448 201 R N 0.116 120.603 120.500 -0.021 0.000 2.092 201 R HA 0.029 4.370 4.340 0.001 0.000 0.231 201 R C 2.101 178.390 176.300 -0.017 0.000 1.119 201 R CA 1.903 57.992 56.100 -0.018 0.000 0.970 201 R CB -0.912 29.376 30.300 -0.020 0.000 0.864 201 R HN 0.388 nan 8.270 nan 0.000 0.440 202 A N -0.606 122.201 122.820 -0.022 0.000 1.898 202 A HA -0.071 4.250 4.320 0.001 0.000 0.216 202 A C 2.235 179.811 177.584 -0.013 0.000 1.181 202 A CA 1.758 53.782 52.037 -0.020 0.000 0.620 202 A CB -0.670 18.315 19.000 -0.026 0.000 0.819 202 A HN 0.417 nan 8.150 nan 0.000 0.442 203 S N -0.664 115.030 115.700 -0.011 0.000 2.382 203 S HA -0.178 4.293 4.470 0.001 0.000 0.228 203 S C 1.952 176.549 174.600 -0.005 0.000 1.027 203 S CA 1.413 59.609 58.200 -0.006 0.000 0.991 203 S CB -0.256 62.942 63.200 -0.004 0.000 0.823 203 S HN 0.771 nan 8.310 nan 0.000 0.469 204 E N 0.883 121.079 120.200 -0.007 0.000 2.077 204 E HA -0.158 4.192 4.350 0.001 0.000 0.193 204 E C 1.813 178.411 176.600 -0.004 0.000 0.989 204 E CA 1.192 57.588 56.400 -0.005 0.000 0.800 204 E CB -0.076 29.620 29.700 -0.007 0.000 0.746 204 E HN 0.330 nan 8.360 nan 0.000 0.452 205 I N 1.336 121.903 120.570 -0.005 0.000 2.252 205 I HA -0.190 3.980 4.170 0.001 0.000 0.245 205 I C 2.640 178.757 176.117 0.000 0.000 1.102 205 I CA 1.283 62.582 61.300 -0.002 0.000 1.385 205 I CB -1.643 36.354 38.000 -0.005 0.000 1.064 205 I HN 0.184 nan 8.210 nan 0.000 0.414 206 A N 1.177 123.996 122.820 -0.002 0.000 2.024 206 A HA -0.107 4.214 4.320 0.001 0.000 0.220 206 A C 2.493 180.078 177.584 0.002 0.000 1.164 206 A CA 1.770 53.808 52.037 0.000 0.000 0.643 206 A CB -1.286 17.713 19.000 -0.001 0.000 0.806 206 A HN 0.452 nan 8.150 nan 0.000 0.451 207 G N -0.456 108.345 108.800 0.001 0.000 2.422 207 G HA2 -0.219 3.741 3.960 0.001 0.000 0.218 207 G HA3 -0.219 3.741 3.960 0.001 0.000 0.218 207 G C 1.756 176.657 174.900 0.002 0.000 1.146 207 G CA 0.849 45.950 45.100 0.001 0.000 0.769 207 G HN 0.605 nan 8.290 nan 0.000 0.547 208 R N -0.076 120.425 120.500 0.003 0.000 2.153 208 R HA 0.013 4.353 4.340 0.001 0.000 0.218 208 R C 2.567 178.871 176.300 0.007 0.000 1.072 208 R CA 1.464 57.567 56.100 0.004 0.000 0.990 208 R CB -0.247 30.056 30.300 0.004 0.000 0.889 208 R HN 0.481 nan 8.270 nan 0.000 0.452 209 T N -3.106 111.454 114.554 0.010 0.000 3.086 209 T HA 0.192 4.542 4.350 0.001 0.000 0.250 209 T C 1.294 176.000 174.700 0.010 0.000 1.074 209 T CA 0.405 62.514 62.100 0.015 0.000 0.988 209 T CB 0.778 69.661 68.868 0.025 0.000 0.988 209 T HN 0.351 nan 8.240 nan 0.000 0.530 210 G N 1.052 109.856 108.800 0.006 0.000 2.160 210 G HA2 -0.001 3.959 3.960 0.001 0.000 0.251 210 G HA3 -0.001 3.959 3.960 0.001 0.000 0.251 210 G C 0.192 175.094 174.900 0.005 0.000 1.008 210 G CA -0.070 45.032 45.100 0.004 0.000 0.724 210 G HN 1.189 nan 8.290 nan 0.000 0.514 211 A N -0.262 122.561 122.820 0.005 0.000 2.306 211 A HA 0.818 5.138 4.320 0.001 0.000 0.330 211 A C 0.231 177.818 177.584 0.004 0.000 1.146 211 A CA 0.183 52.223 52.037 0.004 0.000 0.827 211 A CB 0.815 19.816 19.000 0.002 0.000 1.178 211 A HN 1.155 nan 8.150 nan 0.000 0.490 212 E N 0.803 121.007 120.200 0.006 0.000 2.171 212 E HA 0.571 4.921 4.350 0.001 0.000 0.271 212 E C -1.589 175.015 176.600 0.008 0.000 0.916 212 E CA -0.704 55.701 56.400 0.007 0.000 0.774 212 E CB 1.702 31.409 29.700 0.010 0.000 1.128 212 E HN 0.234 nan 8.360 nan 0.000 0.403 213 V N 3.954 123.871 119.914 0.006 0.000 2.370 213 V HA 0.253 4.374 4.120 0.001 0.000 0.283 213 V C -0.374 175.728 176.094 0.013 0.000 1.023 213 V CA -0.553 61.751 62.300 0.006 0.000 0.857 213 V CB 1.137 32.960 31.823 0.000 0.000 0.985 213 V HN 0.748 nan 8.190 nan 0.000 0.443 214 Q N 3.880 123.692 119.800 0.020 0.000 2.310 214 Q HA 0.533 4.873 4.340 0.001 0.000 0.270 214 Q C -1.151 174.872 176.000 0.038 0.000 1.025 214 Q CA -0.729 55.091 55.803 0.028 0.000 0.772 214 Q CB 3.003 31.760 28.738 0.032 0.000 1.253 214 Q HN 0.677 nan 8.270 nan 0.000 0.450 215 I N 4.491 125.084 120.570 0.038 0.000 2.328 215 I HA 0.359 4.530 4.170 0.001 0.000 0.287 215 I C -1.501 174.650 176.117 0.057 0.000 1.012 215 I CA -0.196 61.134 61.300 0.049 0.000 1.195 215 I CB 0.165 38.188 38.000 0.038 0.000 1.350 215 I HN 0.570 nan 8.210 nan 0.000 0.464 216 L N 6.177 127.447 121.223 0.078 0.000 2.211 216 L HA 0.671 5.011 4.340 0.001 0.000 0.259 216 L C 0.725 177.666 176.870 0.119 0.000 1.031 216 L CA -1.023 53.869 54.840 0.087 0.000 0.877 216 L CB 0.873 42.983 42.059 0.086 0.000 1.457 216 L HN 0.442 nan 8.230 nan 0.000 0.466 217 R N 0.010 120.587 120.500 0.128 0.000 2.144 217 R HA 0.097 4.438 4.340 0.001 0.000 0.195 217 R C -0.107 176.328 176.300 0.224 0.000 1.077 217 R CA 0.198 56.407 56.100 0.180 0.000 1.120 217 R CB 0.049 30.420 30.300 0.119 0.000 1.060 217 R HN 0.663 nan 8.270 nan 0.000 0.520 218 D N 2.069 122.544 120.400 0.125 0.000 2.339 218 D HA 0.062 4.703 4.640 0.001 0.000 0.256 218 D C -1.575 174.768 176.300 0.072 0.000 1.214 218 D CA -2.018 52.032 54.000 0.082 0.000 0.877 218 D CB 1.479 42.332 40.800 0.089 0.000 1.111 218 D HN 0.093 nan 8.370 nan 0.000 0.478 219 P HA -0.142 nan 4.420 nan 0.000 0.220 219 P C 1.215 178.399 177.300 -0.195 0.000 1.148 219 P CA 0.874 63.901 63.100 -0.122 0.000 0.803 219 P CB 0.040 31.548 31.700 -0.320 0.000 0.782 220 F N 0.937 120.858 119.950 -0.047 0.000 2.259 220 F HA -0.045 4.483 4.527 0.000 0.000 0.298 220 F C 2.754 178.545 175.800 -0.015 0.000 1.088 220 F CA 1.211 59.192 58.000 -0.032 0.000 1.358 220 F CB -0.772 38.203 39.000 -0.042 0.000 1.040 220 F HN -0.014 nan 8.300 nan 0.000 0.505 221 E N 0.540 120.831 120.200 0.153 0.000 2.072 221 E HA -0.180 4.170 4.350 0.001 0.000 0.191 221 E C 2.339 178.973 176.600 0.056 0.000 0.985 221 E CA 1.013 57.468 56.400 0.092 0.000 0.801 221 E CB -0.140 29.607 29.700 0.078 0.000 0.750 221 E HN 0.295 nan 8.360 nan 0.000 0.452 222 A N 1.110 123.957 122.820 0.046 0.000 1.898 222 A HA -0.038 4.282 4.320 0.001 0.000 0.216 222 A C 2.339 179.927 177.584 0.008 0.000 1.181 222 A CA 1.644 53.702 52.037 0.035 0.000 0.620 222 A CB -0.627 18.405 19.000 0.053 0.000 0.819 222 A HN 0.398 nan 8.150 nan 0.000 0.442 223 A N -0.853 121.953 122.820 -0.024 0.000 2.119 223 A HA 0.108 4.428 4.320 0.001 0.000 0.216 223 A C 1.400 178.969 177.584 -0.024 0.000 1.152 223 A CA 0.297 52.308 52.037 -0.044 0.000 0.708 223 A CB -0.307 18.628 19.000 -0.109 0.000 0.805 223 A HN 0.434 nan 8.150 nan 0.000 0.460 224 R N -0.027 120.476 120.500 0.006 0.000 2.488 224 R HA 0.252 4.593 4.340 0.001 0.000 0.317 224 R C 1.258 177.538 176.300 -0.035 0.000 0.941 224 R CA 1.129 57.233 56.100 0.006 0.000 1.076 224 R CB -0.395 29.922 30.300 0.027 0.000 0.917 224 R HN 0.712 nan 8.270 nan 0.000 0.407 225 G N 2.337 111.099 108.800 -0.063 0.000 2.203 225 G HA2 -0.325 3.635 3.960 0.001 0.000 0.263 225 G HA3 -0.325 3.635 3.960 0.001 0.000 0.263 225 G C 0.090 174.838 174.900 -0.254 0.000 1.012 225 G CA 0.232 45.252 45.100 -0.134 0.000 0.749 225 G HN 0.846 nan 8.290 nan 0.000 0.512 226 A N -0.598 122.103 122.820 -0.197 0.000 2.316 226 A HA 0.708 5.028 4.320 0.001 0.000 0.284 226 A C 1.018 178.419 177.584 -0.305 0.000 1.115 226 A CA 0.033 51.947 52.037 -0.205 0.000 0.812 226 A CB 0.398 19.356 19.000 -0.070 0.000 1.064 226 A HN 0.446 nan 8.150 nan 0.000 0.489 227 H N 0.725 119.738 119.070 -0.096 0.000 2.547 227 H HA 0.224 4.781 4.556 0.001 0.000 0.272 227 H C -0.617 174.690 175.328 -0.035 0.000 0.971 227 H CA 0.902 56.852 56.048 -0.163 0.000 1.245 227 H CB 0.378 29.788 29.762 -0.588 0.000 1.440 227 H HN 0.489 nan 8.280 nan 0.000 0.540 228 I N 1.436 122.049 120.570 0.070 0.000 2.534 228 I HA 0.179 4.349 4.170 0.001 0.000 0.288 228 I C -0.755 175.416 176.117 0.091 0.000 1.077 228 I CA -0.203 61.169 61.300 0.119 0.000 1.051 228 I CB 2.981 41.065 38.000 0.140 0.000 1.234 228 I HN -0.165 nan 8.210 nan 0.000 0.425 229 L N 5.884 127.150 121.223 0.071 0.000 2.287 229 L HA 0.495 4.835 4.340 0.001 0.000 0.287 229 L C -1.336 175.567 176.870 0.055 0.000 1.022 229 L CA -0.797 54.066 54.840 0.039 0.000 0.814 229 L CB 1.319 43.369 42.059 -0.014 0.000 1.217 229 L HN 0.508 nan 8.230 nan 0.000 0.420 230 Y N 2.348 122.609 120.300 -0.065 0.000 2.462 230 Y HA 0.617 5.167 4.550 0.000 0.000 0.346 230 Y C -0.107 175.609 175.900 -0.308 0.000 0.976 230 Y CA -0.407 57.639 58.100 -0.090 0.000 1.044 230 Y CB 2.280 40.773 38.460 0.054 0.000 1.230 230 Y HN 0.534 nan 8.280 nan 0.000 0.455 231 T N 3.555 118.014 114.554 -0.158 0.000 2.816 231 T HA 0.453 4.803 4.350 0.001 0.000 0.299 231 T C -2.146 172.248 174.700 -0.510 0.000 1.230 231 T CA -0.424 61.446 62.100 -0.383 0.000 1.007 231 T CB 1.647 70.333 68.868 -0.302 0.000 1.289 231 T HN 0.719 nan 8.240 nan 0.000 0.508 232 D N -0.060 120.080 120.400 -0.434 0.000 2.664 232 D HA 0.498 5.138 4.640 0.001 0.000 0.292 232 D C -0.734 175.399 176.300 -0.279 0.000 1.214 232 D CA -0.337 53.413 54.000 -0.418 0.000 0.932 232 D CB 1.969 42.786 40.800 0.029 0.000 1.420 232 D HN 0.409 nan 8.370 nan 0.000 0.471 233 V N 2.244 122.038 119.914 -0.200 0.000 2.740 233 V HA 0.069 4.190 4.120 0.001 0.000 0.303 233 V C 0.523 176.546 176.094 -0.118 0.000 1.054 233 V CA -0.184 61.972 62.300 -0.239 0.000 1.106 233 V CB 0.264 31.914 31.823 -0.290 0.000 0.957 233 V HN 0.403 nan 8.190 nan 0.000 0.486 234 W N 2.291 123.394 121.300 -0.327 0.000 1.741 234 W HA 0.199 4.859 4.660 0.000 0.000 0.363 234 W C 1.113 177.346 176.519 -0.476 0.000 1.564 234 W CA -0.501 56.400 57.345 -0.740 0.000 1.688 234 W CB -0.279 28.617 29.460 -0.940 0.000 1.382 234 W HN 0.570 nan 8.180 nan 0.000 0.725 246 R N 1.429 122.051 120.500 0.203 0.000 2.103 246 R HA -0.100 4.240 4.340 0.001 0.000 0.242 246 R C 1.911 178.249 176.300 0.063 0.000 1.142 246 R CA 2.021 58.208 56.100 0.145 0.000 0.960 246 R CB -0.403 30.012 30.300 0.192 0.000 0.858 246 R HN 0.356 nan 8.270 nan 0.000 0.439 247 L N 0.315 121.592 121.223 0.091 0.000 2.007 247 L HA -0.181 4.159 4.340 0.001 0.000 0.205 247 L C 2.247 179.089 176.870 -0.047 0.000 1.073 247 L CA 1.296 56.175 54.840 0.066 0.000 0.744 247 L CB -0.339 41.811 42.059 0.152 0.000 0.898 247 L HN 0.318 nan 8.230 nan 0.000 0.435 248 Q N -0.293 119.501 119.800 -0.010 0.000 2.248 248 Q HA -0.247 4.093 4.340 0.001 0.000 0.208 248 Q C 2.037 177.967 176.000 -0.117 0.000 0.984 248 Q CA 1.345 57.124 55.803 -0.041 0.000 0.875 248 Q CB -0.494 28.231 28.738 -0.021 0.000 0.910 248 Q HN 0.402 nan 8.270 nan 0.000 0.433 249 L N -1.010 120.099 121.223 -0.189 0.000 2.044 249 L HA -0.031 4.310 4.340 0.001 0.000 0.205 249 L C 1.602 178.149 176.870 -0.539 0.000 1.075 249 L CA 1.657 56.284 54.840 -0.354 0.000 0.747 249 L CB -0.309 41.499 42.059 -0.419 0.000 0.903 249 L HN 0.019 nan 8.230 nan 0.000 0.435 250 F N -1.063 118.519 119.950 -0.613 0.000 2.731 250 F HA 0.143 4.670 4.527 0.000 0.000 0.298 250 F C 2.230 177.619 175.800 -0.685 0.000 1.106 250 F CA 0.247 57.700 58.000 -0.911 0.000 1.329 250 F CB -0.127 37.578 39.000 -2.159 0.000 1.100 250 F HN 0.110 nan 8.300 nan 0.000 0.592 251 E N 0.577 120.587 120.200 -0.317 0.000 2.108 251 E HA -0.354 3.996 4.350 0.001 0.000 0.203 251 E C 1.719 178.396 176.600 0.129 0.000 1.022 251 E CA 2.193 58.616 56.400 0.039 0.000 0.823 251 E CB 0.081 29.814 29.700 0.055 0.000 0.744 251 E HN 0.383 nan 8.360 nan 0.000 0.456 252 Q N -0.800 118.996 119.800 -0.007 0.000 2.291 252 Q HA -0.101 4.239 4.340 0.001 0.000 0.205 252 Q C 0.197 176.057 176.000 -0.233 0.000 0.970 252 Q CA 0.893 56.621 55.803 -0.124 0.000 0.876 252 Q CB -0.133 28.436 28.738 -0.282 0.000 0.935 252 Q HN 0.408 nan 8.270 nan 0.000 0.455 253 Y N 1.315 121.653 120.300 0.063 0.000 2.830 253 Y HA 0.227 4.777 4.550 0.000 0.000 0.371 253 Y C 0.098 176.141 175.900 0.238 0.000 1.246 253 Y CA -0.314 57.846 58.100 0.099 0.000 1.890 253 Y CB -0.216 38.317 38.460 0.121 0.000 1.995 253 Y HN 0.020 nan 8.280 nan 0.000 0.430 254 Q N 2.030 121.944 119.800 0.191 0.000 2.337 254 Q HA 0.435 4.775 4.340 0.001 0.000 0.270 254 Q C -1.176 174.835 176.000 0.019 0.000 1.043 254 Q CA -1.370 54.541 55.803 0.179 0.000 0.794 254 Q CB 1.800 30.667 28.738 0.214 0.000 1.281 254 Q HN 0.579 nan 8.270 nan 0.000 0.446 255 I N 3.893 124.460 120.570 -0.004 0.000 2.308 255 I HA 0.342 4.512 4.170 0.001 0.000 0.293 255 I C -1.330 174.770 176.117 -0.028 0.000 1.078 255 I CA 0.274 61.543 61.300 -0.052 0.000 1.292 255 I CB -0.016 37.946 38.000 -0.063 0.000 1.423 255 I HN 0.668 nan 8.210 nan 0.000 0.493 256 N N 5.399 124.086 118.700 -0.023 0.000 3.038 256 N HA 0.651 5.392 4.740 0.001 0.000 0.307 256 N C 0.647 176.164 175.510 0.011 0.000 1.441 256 N CA -0.385 52.667 53.050 0.005 0.000 0.772 256 N CB 0.556 39.063 38.487 0.033 0.000 1.651 256 N HN 0.416 nan 8.380 nan 0.000 0.593 257 A N -0.178 122.657 122.820 0.025 0.000 1.917 257 A HA -0.079 4.241 4.320 0.001 0.000 0.219 257 A C 2.113 179.729 177.584 0.054 0.000 1.182 257 A CA 2.711 54.767 52.037 0.031 0.000 0.633 257 A CB -1.692 17.326 19.000 0.031 0.000 0.819 257 A HN 0.860 nan 8.150 nan 0.000 0.448 258 A N -0.836 122.036 122.820 0.086 0.000 1.877 258 A HA -0.057 4.263 4.320 0.001 0.000 0.216 258 A C 2.163 179.871 177.584 0.207 0.000 1.186 258 A CA 1.804 53.937 52.037 0.159 0.000 0.620 258 A CB -0.630 18.503 19.000 0.221 0.000 0.822 258 A HN 0.645 nan 8.150 nan 0.000 0.443 259 L N -0.576 120.693 121.223 0.076 0.000 2.056 259 L HA -0.037 4.304 4.340 0.001 0.000 0.207 259 L C 2.285 179.128 176.870 -0.045 0.000 1.078 259 L CA 1.447 56.209 54.840 -0.130 0.000 0.749 259 L CB -0.370 41.503 42.059 -0.311 0.000 0.901 259 L HN 0.426 nan 8.230 nan 0.000 0.433 260 L N -0.439 120.775 121.223 -0.015 0.000 2.191 260 L HA -0.241 4.099 4.340 0.001 0.000 0.212 260 L C 2.066 178.949 176.870 0.022 0.000 1.103 260 L CA 1.417 56.256 54.840 -0.002 0.000 0.769 260 L CB -0.354 41.706 42.059 0.003 0.000 0.908 260 L HN 0.462 nan 8.230 nan 0.000 0.438 261 N N -1.089 117.640 118.700 0.048 0.000 2.396 261 N HA -0.140 4.601 4.740 0.001 0.000 0.180 261 N C 1.584 177.130 175.510 0.059 0.000 1.028 261 N CA 1.086 54.169 53.050 0.055 0.000 0.893 261 N CB -0.046 38.481 38.487 0.067 0.000 0.967 261 N HN 0.300 nan 8.380 nan 0.000 0.440 262 C N -0.319 119.029 119.300 0.080 0.000 2.594 262 C HA 0.531 4.992 4.460 0.001 0.000 0.265 262 C C 1.333 176.339 174.990 0.027 0.000 1.351 262 C CA -0.499 58.568 59.018 0.082 0.000 1.744 262 C CB -1.563 26.279 27.740 0.169 0.000 1.890 262 C HN 0.480 nan 8.230 nan 0.000 0.551 263 A N 0.905 123.726 122.820 0.002 0.000 2.240 263 A HA 0.729 5.050 4.320 0.001 0.000 0.292 263 A C 0.569 178.128 177.584 -0.043 0.000 1.121 263 A CA 0.193 52.209 52.037 -0.035 0.000 0.851 263 A CB -0.150 18.829 19.000 -0.034 0.000 1.167 263 A HN 0.518 nan 8.150 nan 0.000 0.503 264 A N -1.085 121.673 122.820 -0.103 0.000 2.536 264 A HA 0.432 4.752 4.320 0.001 0.000 0.234 264 A C 1.570 179.160 177.584 0.010 0.000 1.076 264 A CA 0.499 52.479 52.037 -0.094 0.000 0.769 264 A CB -0.556 18.294 19.000 -0.250 0.000 1.020 264 A HN 2.017 nan 8.150 nan 0.000 0.508 265 A N 0.696 123.540 122.820 0.040 0.000 1.933 265 A HA -0.063 4.258 4.320 0.001 0.000 0.218 265 A C 1.261 178.898 177.584 0.089 0.000 1.175 265 A CA 1.935 54.007 52.037 0.058 0.000 0.628 265 A CB -0.482 18.552 19.000 0.057 0.000 0.814 265 A HN 0.828 nan 8.150 nan 0.000 0.444 266 E N 0.467 120.760 120.200 0.156 0.000 2.370 266 E HA 0.536 4.887 4.350 0.001 0.000 0.194 266 E C 0.311 177.091 176.600 0.300 0.000 1.057 266 E CA 0.302 56.819 56.400 0.196 0.000 1.011 266 E CB -0.505 29.344 29.700 0.248 0.000 1.132 266 E HN 0.504 nan 8.360 nan 0.000 0.450 267 A N 0.757 123.709 122.820 0.220 0.000 2.498 267 A HA 0.333 4.653 4.320 0.001 0.000 0.239 267 A C -0.098 177.605 177.584 0.199 0.000 1.068 267 A CA -0.058 52.116 52.037 0.228 0.000 0.766 267 A CB 0.081 19.136 19.000 0.091 0.000 1.003 267 A HN 0.245 nan 8.150 nan 0.000 0.497 268 I N 1.077 121.797 120.570 0.249 0.000 2.797 268 I HA 0.454 4.624 4.170 0.001 0.000 0.307 268 I C -0.333 175.830 176.117 0.077 0.000 1.033 268 I CA -0.311 61.074 61.300 0.142 0.000 1.071 268 I CB 2.308 40.418 38.000 0.183 0.000 1.255 268 I HN 0.350 nan 8.210 nan 0.000 0.445 269 V N 5.793 125.707 119.914 -0.001 0.000 2.495 269 V HA 0.532 4.652 4.120 0.001 0.000 0.298 269 V C -0.289 175.723 176.094 -0.138 0.000 1.031 269 V CA -0.642 61.622 62.300 -0.060 0.000 0.871 269 V CB 1.501 33.276 31.823 -0.079 0.000 0.988 269 V HN 0.405 nan 8.190 nan 0.000 0.432 270 L N 3.969 125.057 121.223 -0.225 0.000 2.341 270 L HA 0.700 5.040 4.340 0.001 0.000 0.267 270 L C -0.873 175.614 176.870 -0.638 0.000 1.009 270 L CA -0.763 53.826 54.840 -0.419 0.000 0.819 270 L CB 2.212 43.995 42.059 -0.459 0.000 1.323 270 L HN 0.762 nan 8.230 nan 0.000 0.425 271 H N -0.032 118.623 119.070 -0.692 0.000 3.128 271 H HA 0.154 4.710 4.556 0.000 0.000 0.336 271 H C 0.536 175.616 175.328 -0.413 0.000 1.026 271 H CA -0.825 54.876 56.048 -0.577 0.000 1.376 271 H CB 1.522 31.041 29.762 -0.405 0.000 1.882 271 H HN 0.833 nan 8.280 nan 0.000 0.479 272 C N 4.146 123.383 119.300 -0.104 0.000 2.449 272 C HA 0.280 4.741 4.460 0.001 0.000 0.283 272 C C 0.895 175.956 174.990 0.118 0.000 1.453 272 C CA -0.138 58.911 59.018 0.052 0.000 1.779 272 C CB -1.827 25.998 27.740 0.142 0.000 1.779 272 C HN 0.808 nan 8.230 nan 0.000 0.546 273 L N -1.276 120.135 121.223 0.313 0.000 0.584 273 L HA -0.083 4.257 4.340 0.001 0.000 0.356 273 L C -2.145 174.766 176.870 0.068 0.000 0.992 273 L CA 0.008 54.893 54.840 0.075 0.000 1.223 273 L CB -1.052 40.996 42.059 -0.019 0.000 0.009 273 L HN 0.143 nan 8.230 nan 0.000 0.091 274 P HA 0.442 nan 4.420 nan 0.000 0.276 274 P C -1.079 176.086 177.300 -0.225 0.000 1.261 274 P CA -0.386 62.662 63.100 -0.087 0.000 0.800 274 P CB 1.297 32.973 31.700 -0.040 0.000 1.066 275 A N 1.025 123.633 122.820 -0.354 0.000 2.340 275 A HA 0.564 4.885 4.320 0.001 0.000 0.331 275 A C -0.654 176.795 177.584 -0.224 0.000 1.140 275 A CA -0.535 51.195 52.037 -0.511 0.000 0.801 275 A CB 0.576 19.099 19.000 -0.796 0.000 1.234 275 A HN 0.608 nan 8.150 nan 0.000 0.469 276 H N 1.925 120.872 119.070 -0.206 0.000 2.643 276 H HA 0.256 4.812 4.556 0.001 0.000 0.259 276 H C -0.101 175.092 175.328 -0.224 0.000 1.298 276 H CA -0.358 55.565 56.048 -0.208 0.000 1.301 276 H CB 0.051 29.654 29.762 -0.266 0.000 1.422 276 H HN 0.619 nan 8.280 nan 0.000 0.521 277 R N 0.243 120.711 120.500 -0.052 0.000 2.566 277 R HA 0.158 4.498 4.340 0.001 0.000 0.273 277 R C 1.127 177.381 176.300 -0.077 0.000 0.981 277 R CA 1.270 57.326 56.100 -0.073 0.000 1.091 277 R CB 0.230 30.502 30.300 -0.047 0.000 0.924 277 R HN 0.957 nan 8.270 nan 0.000 0.411 278 G N 1.409 110.164 108.800 -0.075 0.000 2.234 278 G HA2 -0.279 3.681 3.960 0.001 0.000 0.235 278 G HA3 -0.279 3.681 3.960 0.001 0.000 0.235 278 G C 0.543 175.388 174.900 -0.091 0.000 0.997 278 G CA 0.405 45.473 45.100 -0.053 0.000 0.623 278 G HN 0.640 nan 8.290 nan 0.000 0.514 279 E N -0.074 119.966 120.200 -0.267 0.000 2.587 279 E HA 0.118 4.468 4.350 0.001 0.000 0.260 279 E C 2.094 178.347 176.600 -0.578 0.000 0.928 279 E CA 0.098 56.078 56.400 -0.699 0.000 1.084 279 E CB -0.291 28.649 29.700 -1.268 0.000 2.100 279 E HN 0.358 nan 8.360 nan 0.000 0.551 280 E N 1.863 121.582 120.200 -0.802 0.000 2.208 280 E HA -0.091 4.260 4.350 0.001 0.000 0.193 280 E C 0.823 177.381 176.600 -0.071 0.000 0.988 280 E CA 0.765 56.994 56.400 -0.286 0.000 0.828 280 E CB -0.139 29.344 29.700 -0.361 0.000 0.763 280 E HN 0.279 nan 8.360 nan 0.000 0.478 281 I N -1.717 118.791 120.570 -0.103 0.000 2.913 281 I HA 0.394 4.565 4.170 0.001 0.000 0.302 281 I C -0.388 175.692 176.117 -0.061 0.000 1.246 281 I CA -1.047 60.221 61.300 -0.053 0.000 1.010 281 I CB 2.113 40.088 38.000 -0.042 0.000 1.259 281 I HN -0.093 nan 8.210 nan 0.000 0.434 282 T N -1.063 113.469 114.554 -0.036 0.000 2.918 282 T HA 0.360 4.710 4.350 0.001 0.000 0.283 282 T C 0.511 175.191 174.700 -0.034 0.000 1.001 282 T CA 0.032 62.116 62.100 -0.026 0.000 1.041 282 T CB 1.485 70.350 68.868 -0.004 0.000 1.028 282 T HN 0.844 nan 8.240 nan 0.000 0.511 283 D N 0.048 120.434 120.400 -0.024 0.000 2.144 283 D HA -0.182 4.458 4.640 0.001 0.000 0.199 283 D C 1.895 178.190 176.300 -0.008 0.000 0.984 283 D CA 1.595 55.586 54.000 -0.016 0.000 0.834 283 D CB -0.058 40.739 40.800 -0.005 0.000 0.955 283 D HN 0.848 nan 8.370 nan 0.000 0.465 284 E N -0.412 119.785 120.200 -0.004 0.000 2.085 284 E HA -0.198 4.152 4.350 0.001 0.000 0.194 284 E C 1.950 178.547 176.600 -0.005 0.000 0.994 284 E CA 1.368 57.769 56.400 0.001 0.000 0.801 284 E CB 0.057 29.760 29.700 0.005 0.000 0.743 284 E HN 0.218 nan 8.360 nan 0.000 0.453 285 V N 1.187 121.092 119.914 -0.016 0.000 2.283 285 V HA -0.246 3.875 4.120 0.001 0.000 0.243 285 V C 2.580 178.645 176.094 -0.047 0.000 1.039 285 V CA 1.915 64.198 62.300 -0.028 0.000 1.016 285 V CB -0.547 31.256 31.823 -0.033 0.000 0.650 285 V HN 0.407 nan 8.190 nan 0.000 0.449 286 M N -0.096 119.465 119.600 -0.065 0.000 2.144 286 M HA -0.217 4.263 4.480 0.001 0.000 0.260 286 M C 1.822 178.091 176.300 -0.052 0.000 1.067 286 M CA 1.886 57.122 55.300 -0.107 0.000 1.095 286 M CB -0.081 32.446 32.600 -0.121 0.000 1.365 286 M HN 0.270 nan 8.290 nan 0.000 0.406 287 E N 0.014 120.220 120.200 0.010 0.000 2.472 287 E HA 0.187 4.538 4.350 0.001 0.000 0.196 287 E C 1.005 177.632 176.600 0.046 0.000 1.033 287 E CA 0.463 56.905 56.400 0.070 0.000 0.886 287 E CB -0.020 29.722 29.700 0.069 0.000 0.944 287 E HN 0.584 nan 8.360 nan 0.000 0.492 288 G N 2.740 111.547 108.800 0.013 0.000 2.647 288 G HA2 0.043 4.004 3.960 0.001 0.000 0.271 288 G HA3 0.043 4.004 3.960 0.001 0.000 0.271 288 G C -1.296 173.610 174.900 0.011 0.000 1.300 288 G CA -0.581 44.525 45.100 0.010 0.000 0.997 288 G HN -0.025 nan 8.290 nan 0.000 0.533 289 P HA 0.050 nan 4.420 nan 0.000 0.241 289 P C 1.117 178.414 177.300 -0.005 0.000 1.191 289 P CA 0.376 63.480 63.100 0.006 0.000 0.771 289 P CB 0.431 32.134 31.700 0.006 0.000 0.929 290 R N -0.296 120.198 120.500 -0.010 0.000 2.300 290 R HA 0.158 4.498 4.340 0.001 0.000 0.199 290 R C 1.111 177.392 176.300 -0.033 0.000 0.920 290 R CA 0.134 56.227 56.100 -0.013 0.000 1.046 290 R CB -0.182 30.117 30.300 -0.001 0.000 0.984 290 R HN 0.114 nan 8.270 nan 0.000 0.493 291 S N 1.131 116.799 115.700 -0.052 0.000 2.548 291 S HA 0.159 4.629 4.470 0.001 0.000 0.277 291 S C 0.702 175.234 174.600 -0.114 0.000 1.315 291 S CA -0.279 57.856 58.200 -0.109 0.000 1.050 291 S CB 0.608 63.719 63.200 -0.149 0.000 0.918 291 S HN 0.119 nan 8.310 nan 0.000 0.497 292 R N 4.222 124.630 120.500 -0.153 0.000 2.642 292 R HA 0.287 4.628 4.340 0.001 0.000 0.435 292 R C 1.058 177.236 176.300 -0.203 0.000 1.046 292 R CA -0.117 55.910 56.100 -0.120 0.000 1.103 292 R CB -0.514 29.750 30.300 -0.060 0.000 1.425 292 R HN 0.675 nan 8.270 nan 0.000 0.586 293 I N -0.710 119.615 120.570 -0.408 0.000 2.208 293 I HA -0.258 3.912 4.170 0.001 0.000 0.245 293 I C 1.514 177.318 176.117 -0.521 0.000 1.097 293 I CA 1.975 62.921 61.300 -0.589 0.000 1.363 293 I CB -0.056 37.374 38.000 -0.950 0.000 1.051 293 I HN 0.236 nan 8.210 nan 0.000 0.413 294 W N 0.921 122.196 121.300 -0.041 0.000 2.418 294 W HA -0.121 4.539 4.660 0.000 0.000 0.292 294 W C 2.257 178.766 176.519 -0.017 0.000 1.213 294 W CA 0.007 57.332 57.345 -0.032 0.000 1.283 294 W CB -0.399 29.043 29.460 -0.030 0.000 1.119 294 W HN 0.053 nan 8.180 nan 0.000 0.542 295 D N 0.417 120.903 120.400 0.143 0.000 2.097 295 D HA -0.213 4.427 4.640 0.001 0.000 0.197 295 D C 1.822 178.161 176.300 0.066 0.000 0.984 295 D CA 1.599 55.659 54.000 0.100 0.000 0.826 295 D CB -0.688 40.148 40.800 0.060 0.000 0.973 295 D HN 0.305 nan 8.370 nan 0.000 0.460 296 E N 0.729 120.932 120.200 0.007 0.000 2.085 296 E HA -0.215 4.135 4.350 0.001 0.000 0.194 296 E C 1.944 178.543 176.600 -0.001 0.000 0.994 296 E CA 1.293 57.685 56.400 -0.013 0.000 0.801 296 E CB -0.011 29.639 29.700 -0.083 0.000 0.743 296 E HN 0.166 nan 8.360 nan 0.000 0.453 297 A N 1.144 123.972 122.820 0.013 0.000 1.902 297 A HA -0.225 4.095 4.320 0.001 0.000 0.217 297 A C 2.090 179.694 177.584 0.033 0.000 1.181 297 A CA 1.628 53.688 52.037 0.039 0.000 0.623 297 A CB -0.574 18.501 19.000 0.126 0.000 0.818 297 A HN 0.479 nan 8.150 nan 0.000 0.443 298 E N -0.078 120.161 120.200 0.065 0.000 2.150 298 E HA -0.183 4.167 4.350 0.001 0.000 0.193 298 E C 1.182 177.781 176.600 -0.002 0.000 0.985 298 E CA 0.947 57.368 56.400 0.035 0.000 0.814 298 E CB -0.142 29.622 29.700 0.108 0.000 0.752 298 E HN 0.518 nan 8.360 nan 0.000 0.466 299 N N 0.775 119.518 118.700 0.071 0.000 2.520 299 N HA -0.085 4.655 4.740 0.001 0.000 0.185 299 N C 1.496 176.991 175.510 -0.026 0.000 1.068 299 N CA 0.328 53.440 53.050 0.103 0.000 0.911 299 N CB -0.097 38.453 38.487 0.104 0.000 0.961 299 N HN 0.142 nan 8.380 nan 0.000 0.446 300 R N 0.700 121.147 120.500 -0.088 0.000 2.081 300 R HA -0.089 4.251 4.340 0.001 0.000 0.235 300 R C 2.008 178.163 176.300 -0.241 0.000 1.131 300 R CA 0.576 56.582 56.100 -0.156 0.000 0.960 300 R CB -0.882 29.331 30.300 -0.145 0.000 0.856 300 R HN 0.253 nan 8.270 nan 0.000 0.436 301 L N 0.757 121.811 121.223 -0.283 0.000 1.994 301 L HA -0.160 4.180 4.340 0.001 0.000 0.208 301 L C 2.188 178.855 176.870 -0.339 0.000 1.071 301 L CA 1.946 56.570 54.840 -0.360 0.000 0.745 301 L CB -0.833 40.957 42.059 -0.449 0.000 0.892 301 L HN 0.177 nan 8.230 nan 0.000 0.431 302 H N -0.112 118.918 119.070 -0.066 0.000 2.389 302 H HA 0.042 4.599 4.556 0.001 0.000 0.299 302 H C 2.171 177.465 175.328 -0.056 0.000 1.081 302 H CA 1.342 57.361 56.048 -0.048 0.000 1.345 302 H CB -0.598 29.147 29.762 -0.028 0.000 1.393 302 H HN 0.545 nan 8.280 nan 0.000 0.520 303 A N 1.183 124.010 122.820 0.012 0.000 1.873 303 A HA -0.186 4.134 4.320 0.001 0.000 0.215 303 A C 2.394 179.931 177.584 -0.079 0.000 1.186 303 A CA 1.488 53.511 52.037 -0.023 0.000 0.616 303 A CB -0.536 18.437 19.000 -0.045 0.000 0.823 303 A HN 0.384 nan 8.150 nan 0.000 0.442 304 Q N -0.343 119.351 119.800 -0.177 0.000 2.170 304 Q HA -0.154 4.186 4.340 0.001 0.000 0.203 304 Q C 2.018 177.946 176.000 -0.120 0.000 0.976 304 Q CA 1.619 57.276 55.803 -0.243 0.000 0.858 304 Q CB -0.145 28.228 28.738 -0.608 0.000 0.907 304 Q HN 0.643 nan 8.270 nan 0.000 0.433 305 K N 0.136 120.483 120.400 -0.088 0.000 2.057 305 K HA -0.117 4.204 4.320 0.001 0.000 0.207 305 K C 2.081 178.670 176.600 -0.019 0.000 1.049 305 K CA 1.183 57.452 56.287 -0.030 0.000 0.931 305 K CB -0.149 32.352 32.500 0.003 0.000 0.714 305 K HN 0.145 nan 8.250 nan 0.000 0.440 306 A N 1.252 124.060 122.820 -0.020 0.000 1.930 306 A HA -0.124 4.196 4.320 0.001 0.000 0.217 306 A C 2.384 179.914 177.584 -0.090 0.000 1.175 306 A CA 1.697 53.714 52.037 -0.034 0.000 0.627 306 A CB -0.800 18.195 19.000 -0.008 0.000 0.815 306 A HN 0.214 nan 8.150 nan 0.000 0.443 307 V N -1.658 118.209 119.914 -0.077 0.000 2.358 307 V HA -0.200 3.920 4.120 0.001 0.000 0.246 307 V C 2.271 178.319 176.094 -0.077 0.000 1.047 307 V CA 1.873 64.115 62.300 -0.096 0.000 1.035 307 V CB -1.075 30.738 31.823 -0.017 0.000 0.658 307 V HN 0.443 nan 8.190 nan 0.000 0.452 308 L N 0.849 122.064 121.223 -0.014 0.000 1.989 308 L HA -0.099 4.241 4.340 0.001 0.000 0.211 308 L C 3.126 179.981 176.870 -0.025 0.000 1.071 308 L CA 2.005 56.852 54.840 0.011 0.000 0.749 308 L CB -1.064 41.022 42.059 0.045 0.000 0.890 308 L HN 0.434 nan 8.230 nan 0.000 0.431 309 A N -0.038 122.763 122.820 -0.032 0.000 1.908 309 A HA -0.215 4.106 4.320 0.001 0.000 0.218 309 A C 2.506 180.047 177.584 -0.072 0.000 1.181 309 A CA 1.977 53.997 52.037 -0.029 0.000 0.627 309 A CB -0.783 18.209 19.000 -0.013 0.000 0.818 309 A HN 0.443 nan 8.150 nan 0.000 0.445 310 A N -0.547 122.166 122.820 -0.178 0.000 1.898 310 A HA 0.026 4.347 4.320 0.001 0.000 0.216 310 A C 2.111 179.531 177.584 -0.273 0.000 1.181 310 A CA 1.520 53.340 52.037 -0.362 0.000 0.620 310 A CB -0.468 17.998 19.000 -0.890 0.000 0.819 310 A HN 0.474 nan 8.150 nan 0.000 0.442 311 L N -2.024 119.082 121.223 -0.195 0.000 2.375 311 L HA 0.131 4.471 4.340 0.001 0.000 0.215 311 L C 2.300 179.161 176.870 -0.015 0.000 1.108 311 L CA 0.589 55.382 54.840 -0.077 0.000 0.830 311 L CB -0.181 41.847 42.059 -0.053 0.000 0.959 311 L HN 0.367 nan 8.230 nan 0.000 0.457 312 M N -0.874 118.718 119.600 -0.014 0.000 2.331 312 M HA 0.200 4.680 4.480 0.001 0.000 0.266 312 M C 1.343 177.654 176.300 0.019 0.000 1.055 312 M CA -0.098 55.208 55.300 0.010 0.000 1.048 312 M CB 0.369 32.977 32.600 0.014 0.000 1.460 312 M HN 0.173 nan 8.290 nan 0.000 0.519 313 G N 0.000 108.808 108.800 0.013 0.000 5.446 313 G HA2 0.000 3.960 3.960 0.001 0.000 0.244 313 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 313 G CA 0.000 45.116 45.100 0.027 0.000 0.502 313 G HN 0.000 nan 8.290 nan 0.000 0.925