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 3caw_1_B DATA FIRST_RESID 3 DATA SEQUENCE KISYSPYTLK PVXXXXXXXX XXAREGVLLK VEWNDGLYGF ADLHPWPELG DATA SEQUENCE DLSLEEQLSD LRMGRMTTQI EQSIWLARRD ALLRKEKKHV FDGGEKIKNN DATA SEQUENCE YLLSHFQDLK PGFLDGLKNE GYNTVKVKMG RDLQKEADML THIAASGMRM DATA SEQUENCE RLDFNALGSW QTFEKFMVNL PLTVRPLIEY VEDPFPFDFH AWGEARKLAK DATA SEQUENCE IALDNQYDKV PWGKIASAPF DVIVIKPAKT DVDKAVAQCQ KWNLKLAVTS DATA SEQUENCE YMDHPVGVVH AVGVAMELKD KYGDMILESG CLTHRLYQMD SFAAELSTQG DATA SEQUENCE PYLLKNKGTG VGFDKLLEAL TWYQLK 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 3 K HA 0.000 nan 4.320 nan 0.000 0.191 3 K C 0.000 176.459 176.600 -0.235 0.000 0.988 3 K CA 0.000 56.176 56.287 -0.186 0.000 0.838 3 K CB 0.000 32.419 32.500 -0.136 0.000 1.064 4 I N 1.469 121.955 120.570 -0.140 0.000 2.498 4 I HA 0.427 4.597 4.170 -0.000 0.000 0.290 4 I C -0.609 175.516 176.117 0.013 0.000 1.032 4 I CA -0.654 60.580 61.300 -0.110 0.000 1.073 4 I CB 2.253 40.206 38.000 -0.078 0.000 1.251 4 I HN 0.493 nan 8.210 nan 0.000 0.426 5 S N 3.881 119.612 115.700 0.051 0.000 2.632 5 S HA 0.767 5.237 4.470 -0.000 0.000 0.289 5 S C -1.380 173.471 174.600 0.419 0.000 1.115 5 S CA -0.643 57.685 58.200 0.213 0.000 0.889 5 S CB 2.257 65.541 63.200 0.139 0.000 1.116 5 S HN 0.570 nan 8.310 nan 0.000 0.486 6 Y N -1.136 119.389 120.300 0.375 0.000 2.615 6 Y HA 0.849 5.399 4.550 -0.000 0.000 0.341 6 Y C -0.764 175.331 175.900 0.326 0.000 1.089 6 Y CA -1.105 57.254 58.100 0.432 0.000 1.049 6 Y CB 1.313 39.919 38.460 0.243 0.000 1.296 6 Y HN 0.527 nan 8.280 nan 0.000 0.470 7 S N 4.105 119.877 115.700 0.121 0.000 2.733 7 S HA 0.597 5.067 4.470 -0.000 0.000 0.294 7 S C -3.079 171.585 174.600 0.108 0.000 1.149 7 S CA -1.541 56.514 58.200 -0.242 0.000 1.034 7 S CB 1.245 63.952 63.200 -0.823 0.000 1.015 7 S HN 0.620 nan 8.310 nan 0.000 0.486 8 P HA 0.385 nan 4.420 nan 0.000 0.276 8 P C -1.355 176.007 177.300 0.104 0.000 1.252 8 P CA -0.187 62.992 63.100 0.133 0.000 0.802 8 P CB 0.431 32.230 31.700 0.164 0.000 1.035 9 Y N -2.764 117.552 120.300 0.025 0.000 2.677 9 Y HA 0.670 5.220 4.550 -0.000 0.000 0.334 9 Y C -1.276 174.634 175.900 0.017 0.000 1.196 9 Y CA -1.062 57.049 58.100 0.019 0.000 1.059 9 Y CB 0.808 39.281 38.460 0.022 0.000 1.315 9 Y HN 0.522 nan 8.280 nan 0.000 0.455 10 T N 0.840 115.563 114.554 0.282 0.000 2.876 10 T HA 0.771 5.121 4.350 -0.000 0.000 0.289 10 T C -1.314 173.527 174.700 0.235 0.000 1.014 10 T CA -0.782 61.419 62.100 0.169 0.000 0.986 10 T CB 1.689 70.597 68.868 0.067 0.000 1.021 10 T HN 0.815 nan 8.240 nan 0.000 0.458 11 L N 1.981 123.295 121.223 0.152 0.000 2.341 11 L HA 0.586 4.926 4.340 -0.000 0.000 0.278 11 L C 0.015 176.951 176.870 0.111 0.000 1.005 11 L CA -0.933 53.904 54.840 -0.005 0.000 0.818 11 L CB 2.106 43.879 42.059 -0.477 0.000 1.259 11 L HN 0.644 nan 8.230 nan 0.000 0.418 12 K N 4.518 125.032 120.400 0.191 0.000 2.293 12 K HA 0.442 4.761 4.320 -0.000 0.000 0.267 12 K C -2.478 174.312 176.600 0.317 0.000 1.010 12 K CA -1.733 54.681 56.287 0.213 0.000 0.875 12 K CB 1.542 34.117 32.500 0.124 0.000 1.106 12 K HN 0.149 nan 8.250 nan 0.000 0.450 13 P HA -0.073 nan 4.420 nan 0.000 0.268 13 P C -0.350 176.973 177.300 0.038 0.000 1.208 13 P CA -0.345 62.819 63.100 0.107 0.000 0.777 13 P CB 0.624 32.367 31.700 0.071 0.000 0.875 26 R N 1.638 122.156 120.500 0.030 0.000 2.460 26 R HA 0.589 4.929 4.340 -0.000 0.000 0.303 26 R C -0.729 175.526 176.300 -0.074 0.000 0.968 26 R CA -0.585 55.493 56.100 -0.036 0.000 0.889 26 R CB 2.238 32.579 30.300 0.069 0.000 1.123 26 R HN 0.782 nan 8.270 nan 0.000 0.455 27 E N 0.493 120.549 120.200 -0.240 0.000 2.204 27 E HA 0.549 4.899 4.350 -0.000 0.000 0.276 27 E C -0.290 175.948 176.600 -0.604 0.000 0.974 27 E CA -0.628 55.567 56.400 -0.343 0.000 0.815 27 E CB 2.166 31.704 29.700 -0.270 0.000 1.119 27 E HN 0.748 nan 8.360 nan 0.000 0.393 28 G N 0.272 108.547 108.800 -0.875 0.000 2.663 28 G HA2 0.584 4.544 3.960 -0.000 0.000 0.299 28 G HA3 0.584 4.544 3.960 -0.000 0.000 0.299 28 G C -1.299 172.989 174.900 -1.021 0.000 1.372 28 G CA -0.488 44.049 45.100 -0.937 0.000 0.781 28 G HN 0.491 nan 8.290 nan 0.000 0.491 29 V N -2.080 117.582 119.914 -0.421 0.000 2.932 29 V HA 0.785 4.905 4.120 -0.000 0.000 0.307 29 V C -0.604 175.656 176.094 0.276 0.000 1.147 29 V CA -1.066 61.217 62.300 -0.028 0.000 0.951 29 V CB 1.405 33.289 31.823 0.102 0.000 1.031 29 V HN 0.783 nan 8.190 nan 0.000 0.426 30 L N 3.829 125.263 121.223 0.352 0.000 2.399 30 L HA 0.622 4.962 4.340 -0.000 0.000 0.266 30 L C -0.512 176.687 176.870 0.549 0.000 1.114 30 L CA -0.547 54.502 54.840 0.350 0.000 0.804 30 L CB 1.495 43.707 42.059 0.255 0.000 1.146 30 L HN 0.553 nan 8.230 nan 0.000 0.451 31 L N 2.724 124.217 121.223 0.449 0.000 2.365 31 L HA 0.496 4.835 4.340 -0.000 0.000 0.273 31 L C -0.406 176.523 176.870 0.099 0.000 1.000 31 L CA -0.597 54.436 54.840 0.322 0.000 0.819 31 L CB 2.038 44.205 42.059 0.180 0.000 1.284 31 L HN 0.498 nan 8.230 nan 0.000 0.418 32 K N 2.926 123.212 120.400 -0.189 0.000 2.339 32 K HA 0.610 4.930 4.320 -0.000 0.000 0.264 32 K C -1.527 174.810 176.600 -0.438 0.000 0.986 32 K CA -0.482 55.419 56.287 -0.644 0.000 0.866 32 K CB 1.611 33.385 32.500 -1.210 0.000 1.103 32 K HN 0.376 nan 8.250 nan 0.000 0.441 33 V N 3.962 123.600 119.914 -0.460 0.000 2.459 33 V HA 0.347 4.467 4.120 -0.000 0.000 0.295 33 V C -0.562 175.137 176.094 -0.659 0.000 1.029 33 V CA -0.784 61.173 62.300 -0.571 0.000 0.874 33 V CB 1.562 32.981 31.823 -0.672 0.000 0.985 33 V HN 0.818 nan 8.190 nan 0.000 0.438 34 E N 3.841 123.658 120.200 -0.638 0.000 2.199 34 E HA 0.440 4.790 4.350 -0.000 0.000 0.269 34 E C -1.281 175.035 176.600 -0.473 0.000 0.899 34 E CA -0.526 55.660 56.400 -0.358 0.000 0.772 34 E CB 2.263 31.849 29.700 -0.189 0.000 1.155 34 E HN 0.576 nan 8.360 nan 0.000 0.408 35 W N 1.146 122.423 121.300 -0.039 0.000 2.655 35 W HA 0.151 4.811 4.660 -0.000 0.000 0.358 35 W C 1.273 177.780 176.519 -0.019 0.000 1.100 35 W CA -0.593 56.733 57.345 -0.031 0.000 1.195 35 W CB 1.207 30.643 29.460 -0.039 0.000 1.403 35 W HN 0.626 nan 8.180 nan 0.000 0.589 36 N N 1.036 119.862 118.700 0.209 0.000 2.272 36 N HA -0.235 4.505 4.740 -0.000 0.000 0.185 36 N C 1.036 176.611 175.510 0.108 0.000 1.014 36 N CA 2.072 55.192 53.050 0.116 0.000 0.870 36 N CB -0.095 38.448 38.487 0.093 0.000 0.975 36 N HN 0.323 nan 8.380 nan 0.000 0.433 37 D N -1.549 118.932 120.400 0.135 0.000 2.352 37 D HA 0.107 4.746 4.640 -0.000 0.000 0.232 37 D C 1.310 177.658 176.300 0.080 0.000 1.055 37 D CA 0.697 54.744 54.000 0.078 0.000 0.891 37 D CB -0.640 40.182 40.800 0.037 0.000 0.897 37 D HN 0.304 nan 8.370 nan 0.000 0.529 38 G N -0.636 108.232 108.800 0.114 0.000 2.199 38 G HA2 -0.270 3.690 3.960 -0.000 0.000 0.254 38 G HA3 -0.270 3.690 3.960 -0.000 0.000 0.254 38 G C -0.034 174.964 174.900 0.162 0.000 0.982 38 G CA 0.283 45.451 45.100 0.113 0.000 0.632 38 G HN 0.345 nan 8.290 nan 0.000 0.529 39 L N 0.625 121.945 121.223 0.162 0.000 2.418 39 L HA 0.700 5.040 4.340 -0.000 0.000 0.265 39 L C 0.381 177.422 176.870 0.285 0.000 1.143 39 L CA -0.838 54.076 54.840 0.123 0.000 0.809 39 L CB 0.541 42.586 42.059 -0.023 0.000 1.124 39 L HN 0.405 nan 8.230 nan 0.000 0.456 40 Y N -0.812 119.527 120.300 0.065 0.000 2.504 40 Y HA 0.901 5.451 4.550 -0.000 0.000 0.344 40 Y C -0.223 175.570 175.900 -0.178 0.000 1.023 40 Y CA -1.119 56.946 58.100 -0.059 0.000 1.020 40 Y CB 1.573 39.895 38.460 -0.230 0.000 1.282 40 Y HN 0.626 nan 8.280 nan 0.000 0.454 41 G N 1.714 110.370 108.800 -0.240 0.000 2.725 41 G HA2 0.710 4.670 3.960 -0.000 0.000 0.288 41 G HA3 0.710 4.670 3.960 -0.000 0.000 0.288 41 G C -2.313 172.200 174.900 -0.645 0.000 1.399 41 G CA -1.116 43.764 45.100 -0.366 0.000 0.859 41 G HN 0.513 nan 8.290 nan 0.000 0.479 42 F N -0.361 119.662 119.950 0.122 0.000 2.577 42 F HA 0.875 5.402 4.527 -0.000 0.000 0.318 42 F C 0.538 176.498 175.800 0.267 0.000 1.065 42 F CA -0.416 57.659 58.000 0.125 0.000 0.929 42 F CB 2.639 41.727 39.000 0.146 0.000 1.237 42 F HN 0.811 nan 8.300 nan 0.000 0.468 43 A N 0.826 123.887 122.820 0.403 0.000 2.557 43 A HA 0.625 4.945 4.320 -0.000 0.000 0.292 43 A C -2.136 175.610 177.584 0.270 0.000 1.139 43 A CA -0.641 51.597 52.037 0.336 0.000 0.665 43 A CB 1.643 20.720 19.000 0.129 0.000 1.285 43 A HN 0.657 nan 8.150 nan 0.000 0.433 44 D N -0.931 119.615 120.400 0.242 0.000 2.269 44 D HA 0.618 5.258 4.640 -0.000 0.000 0.244 44 D C -1.380 175.064 176.300 0.239 0.000 0.992 44 D CA -0.190 53.947 54.000 0.229 0.000 0.894 44 D CB 1.653 42.596 40.800 0.238 0.000 1.248 44 D HN 0.594 nan 8.370 nan 0.000 0.468 45 L N 3.512 124.888 121.223 0.256 0.000 2.415 45 L HA 0.402 4.742 4.340 -0.000 0.000 0.268 45 L C -1.977 175.030 176.870 0.228 0.000 0.984 45 L CA -0.415 54.545 54.840 0.200 0.000 0.853 45 L CB 1.305 43.430 42.059 0.111 0.000 1.215 45 L HN 0.572 nan 8.230 nan 0.000 0.419 46 H N 5.568 124.777 119.070 0.230 0.000 2.917 46 H HA 0.502 5.058 4.556 -0.000 0.000 0.279 46 H C -2.810 172.700 175.328 0.302 0.000 1.211 46 H CA -1.718 54.471 56.048 0.235 0.000 1.534 46 H CB 1.695 31.667 29.762 0.350 0.000 1.581 46 H HN 0.419 nan 8.280 nan 0.000 0.510 47 P HA 0.009 nan 4.420 nan 0.000 0.275 47 P C -0.689 176.661 177.300 0.084 0.000 1.228 47 P CA -0.009 63.187 63.100 0.160 0.000 0.786 47 P CB 0.676 32.377 31.700 0.001 0.000 0.927 48 W N 3.969 125.392 121.300 0.206 0.000 2.433 48 W HA 0.332 4.992 4.660 -0.000 0.000 0.288 48 W C -1.947 174.632 176.519 0.100 0.000 0.986 48 W CA -1.413 55.996 57.345 0.107 0.000 1.680 48 W CB 1.003 30.443 29.460 -0.034 0.000 1.615 48 W HN 0.479 nan 8.180 nan 0.000 0.416 49 P HA -0.216 nan 4.420 nan 0.000 0.219 49 P C 1.055 178.452 177.300 0.163 0.000 1.146 49 P CA 1.658 64.830 63.100 0.120 0.000 0.808 49 P CB 0.479 32.198 31.700 0.031 0.000 0.779 50 E N -0.945 119.387 120.200 0.219 0.000 2.338 50 E HA -0.065 4.285 4.350 -0.000 0.000 0.197 50 E C 1.327 178.074 176.600 0.245 0.000 1.007 50 E CA 0.772 57.316 56.400 0.240 0.000 0.849 50 E CB -0.586 29.312 29.700 0.329 0.000 0.774 50 E HN 0.299 nan 8.360 nan 0.000 0.506 51 L N -1.293 120.105 121.223 0.292 0.000 2.667 51 L HA 0.341 4.680 4.340 -0.000 0.000 0.232 51 L C 1.104 178.096 176.870 0.204 0.000 1.138 51 L CA 0.260 55.236 54.840 0.225 0.000 0.921 51 L CB 0.380 42.573 42.059 0.222 0.000 1.180 51 L HN 0.335 nan 8.230 nan 0.000 0.487 52 G N -0.735 108.177 108.800 0.186 0.000 2.201 52 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.212 52 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.212 52 G C -0.058 174.928 174.900 0.143 0.000 0.994 52 G CA -0.450 44.737 45.100 0.146 0.000 0.644 52 G HN 0.292 nan 8.290 nan 0.000 0.508 53 D N 0.769 121.282 120.400 0.189 0.000 2.362 53 D HA 0.452 5.092 4.640 -0.000 0.000 0.242 53 D C 1.330 177.692 176.300 0.104 0.000 1.132 53 D CA -0.116 53.982 54.000 0.164 0.000 0.907 53 D CB 0.896 41.838 40.800 0.237 0.000 1.195 53 D HN 0.316 nan 8.370 nan 0.000 0.429 54 L N 0.960 122.225 121.223 0.071 0.000 2.452 54 L HA 0.078 4.417 4.340 -0.000 0.000 0.267 54 L C 1.332 178.214 176.870 0.020 0.000 1.188 54 L CA -0.380 54.482 54.840 0.036 0.000 0.821 54 L CB 0.390 42.463 42.059 0.022 0.000 1.102 54 L HN 0.415 nan 8.230 nan 0.000 0.470 55 S N 1.449 117.145 115.700 -0.008 0.000 2.589 55 S HA 0.034 4.504 4.470 -0.000 0.000 0.265 55 S C 0.882 175.443 174.600 -0.066 0.000 1.342 55 S CA -0.613 57.560 58.200 -0.044 0.000 1.005 55 S CB 0.816 63.983 63.200 -0.055 0.000 0.909 55 S HN 0.564 nan 8.310 nan 0.000 0.555 56 L N 1.118 122.274 121.223 -0.112 0.000 2.012 56 L HA -0.095 4.245 4.340 -0.000 0.000 0.210 56 L C 2.641 179.439 176.870 -0.121 0.000 1.073 56 L CA 2.525 57.285 54.840 -0.133 0.000 0.748 56 L CB -1.229 40.709 42.059 -0.201 0.000 0.891 56 L HN 1.034 nan 8.230 nan 0.000 0.431 57 E N -0.717 119.414 120.200 -0.115 0.000 2.085 57 E HA -0.323 4.027 4.350 -0.000 0.000 0.194 57 E C 2.130 178.682 176.600 -0.080 0.000 0.994 57 E CA 1.651 57.989 56.400 -0.103 0.000 0.801 57 E CB -0.197 29.450 29.700 -0.087 0.000 0.743 57 E HN 0.714 nan 8.360 nan 0.000 0.453 58 E N -0.089 120.075 120.200 -0.061 0.000 2.072 58 E HA -0.201 4.149 4.350 -0.000 0.000 0.190 58 E C 2.234 178.811 176.600 -0.040 0.000 0.982 58 E CA 1.025 57.400 56.400 -0.042 0.000 0.803 58 E CB 0.086 29.770 29.700 -0.026 0.000 0.755 58 E HN 0.339 nan 8.360 nan 0.000 0.453 59 Q N 0.084 119.859 119.800 -0.042 0.000 2.084 59 Q HA -0.151 4.188 4.340 -0.000 0.000 0.202 59 Q C 2.392 178.363 176.000 -0.048 0.000 0.978 59 Q CA 1.240 57.023 55.803 -0.033 0.000 0.844 59 Q CB -0.022 28.701 28.738 -0.025 0.000 0.898 59 Q HN 0.389 nan 8.270 nan 0.000 0.426 60 L N -0.113 121.063 121.223 -0.078 0.000 2.109 60 L HA -0.143 4.197 4.340 -0.000 0.000 0.207 60 L C 2.637 179.460 176.870 -0.078 0.000 1.086 60 L CA 0.782 55.561 54.840 -0.100 0.000 0.760 60 L CB -0.433 41.523 42.059 -0.171 0.000 0.910 60 L HN 0.195 nan 8.230 nan 0.000 0.437 61 S N -0.035 115.625 115.700 -0.068 0.000 2.356 61 S HA -0.200 4.270 4.470 -0.000 0.000 0.223 61 S C 1.614 176.193 174.600 -0.035 0.000 1.032 61 S CA 1.657 59.827 58.200 -0.050 0.000 1.005 61 S CB -0.163 63.011 63.200 -0.044 0.000 0.867 61 S HN 0.390 nan 8.310 nan 0.000 0.449 62 D N 1.112 121.494 120.400 -0.030 0.000 2.144 62 D HA -0.070 4.570 4.640 -0.000 0.000 0.199 62 D C 1.889 178.178 176.300 -0.019 0.000 0.984 62 D CA 0.795 54.783 54.000 -0.019 0.000 0.834 62 D CB -0.584 40.208 40.800 -0.014 0.000 0.955 62 D HN 0.366 nan 8.370 nan 0.000 0.465 63 L N 1.247 122.456 121.223 -0.024 0.000 2.012 63 L HA -0.140 4.200 4.340 -0.000 0.000 0.210 63 L C 2.062 178.920 176.870 -0.020 0.000 1.073 63 L CA 1.703 56.530 54.840 -0.022 0.000 0.748 63 L CB -0.245 41.797 42.059 -0.029 0.000 0.891 63 L HN -0.127 nan 8.230 nan 0.000 0.431 64 R N -1.266 119.220 120.500 -0.025 0.000 2.152 64 R HA -0.084 4.256 4.340 -0.000 0.000 0.232 64 R C 1.535 177.827 176.300 -0.013 0.000 1.117 64 R CA 1.165 57.254 56.100 -0.018 0.000 0.981 64 R CB -0.331 29.956 30.300 -0.021 0.000 0.870 64 R HN 0.372 nan 8.270 nan 0.000 0.451 65 M N -0.831 118.760 119.600 -0.013 0.000 2.494 65 M HA 0.190 4.670 4.480 -0.000 0.000 0.232 65 M C 0.880 177.176 176.300 -0.007 0.000 1.137 65 M CA 0.386 55.681 55.300 -0.009 0.000 1.012 65 M CB 0.599 33.193 32.600 -0.010 0.000 1.567 65 M HN 0.426 nan 8.290 nan 0.000 0.486 66 G N 1.308 110.104 108.800 -0.007 0.000 2.168 66 G HA2 -0.203 3.757 3.960 -0.000 0.000 0.197 66 G HA3 -0.203 3.757 3.960 -0.000 0.000 0.197 66 G C 0.255 175.154 174.900 -0.002 0.000 0.997 66 G CA -0.186 44.911 45.100 -0.004 0.000 0.658 66 G HN 0.431 nan 8.290 nan 0.000 0.513 67 R N 0.066 120.564 120.500 -0.004 0.000 2.561 67 R HA 0.759 5.098 4.340 -0.000 0.000 0.297 67 R C -0.246 176.053 176.300 -0.001 0.000 0.969 67 R CA -0.926 55.173 56.100 -0.001 0.000 0.879 67 R CB 0.721 31.021 30.300 -0.000 0.000 1.178 67 R HN 0.180 nan 8.270 nan 0.000 0.445 68 M N 3.274 122.876 119.600 0.002 0.000 2.238 68 M HA 0.248 4.728 4.480 -0.000 0.000 0.350 68 M C 0.302 176.605 176.300 0.005 0.000 1.138 68 M CA -0.757 54.546 55.300 0.004 0.000 1.040 68 M CB 2.075 34.681 32.600 0.010 0.000 1.639 68 M HN 0.697 nan 8.290 nan 0.000 0.451 69 T N -1.846 112.711 114.554 0.006 0.000 2.813 69 T HA 0.123 4.472 4.350 -0.000 0.000 0.297 69 T C 1.409 176.109 174.700 0.001 0.000 1.036 69 T CA -0.152 61.952 62.100 0.007 0.000 1.044 69 T CB 0.620 69.496 68.868 0.012 0.000 0.993 69 T HN 0.850 nan 8.240 nan 0.000 0.535 70 T N -1.849 112.700 114.554 -0.009 0.000 2.833 70 T HA -0.208 4.142 4.350 -0.000 0.000 0.269 70 T C 1.877 176.557 174.700 -0.034 0.000 1.054 70 T CA 1.360 63.442 62.100 -0.030 0.000 1.135 70 T CB -0.553 68.287 68.868 -0.048 0.000 0.869 70 T HN 0.718 nan 8.240 nan 0.000 0.466 71 Q N 0.647 120.432 119.800 -0.024 0.000 2.084 71 Q HA -0.034 4.305 4.340 -0.000 0.000 0.202 71 Q C 2.285 178.296 176.000 0.019 0.000 0.978 71 Q CA 1.507 57.300 55.803 -0.018 0.000 0.844 71 Q CB -0.344 28.395 28.738 0.003 0.000 0.898 71 Q HN 0.665 nan 8.270 nan 0.000 0.426 72 I N 0.544 121.128 120.570 0.024 0.000 2.315 72 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 72 I C 2.043 178.189 176.117 0.049 0.000 1.117 72 I CA 1.122 62.444 61.300 0.038 0.000 1.404 72 I CB -0.250 37.765 38.000 0.024 0.000 1.071 72 I HN 0.293 nan 8.210 nan 0.000 0.419 73 E N 0.416 120.637 120.200 0.035 0.000 2.118 73 E HA -0.257 4.093 4.350 -0.000 0.000 0.195 73 E C 2.184 178.838 176.600 0.090 0.000 0.992 73 E CA 0.962 57.392 56.400 0.051 0.000 0.804 73 E CB -0.082 29.625 29.700 0.011 0.000 0.741 73 E HN 0.461 nan 8.360 nan 0.000 0.458 74 Q N 0.297 120.130 119.800 0.055 0.000 2.119 74 Q HA -0.066 4.274 4.340 -0.000 0.000 0.201 74 Q C 2.360 178.465 176.000 0.174 0.000 0.972 74 Q CA 0.950 56.816 55.803 0.105 0.000 0.847 74 Q CB -0.204 28.544 28.738 0.017 0.000 0.903 74 Q HN 0.132 nan 8.270 nan 0.000 0.433 75 S N 0.894 116.661 115.700 0.111 0.000 2.370 75 S HA -0.110 4.360 4.470 -0.000 0.000 0.226 75 S C 1.925 176.593 174.600 0.114 0.000 1.033 75 S CA 0.842 59.100 58.200 0.096 0.000 1.011 75 S CB -0.096 63.162 63.200 0.097 0.000 0.852 75 S HN 0.252 nan 8.310 nan 0.000 0.457 76 I N -0.024 120.637 120.570 0.150 0.000 2.252 76 I HA -0.133 4.037 4.170 -0.000 0.000 0.245 76 I C 2.081 178.375 176.117 0.295 0.000 1.102 76 I CA 0.879 62.303 61.300 0.207 0.000 1.385 76 I CB -1.456 36.658 38.000 0.191 0.000 1.064 76 I HN 0.474 nan 8.210 nan 0.000 0.414 77 W N 1.955 123.293 121.300 0.064 0.000 2.358 77 W HA -0.181 4.478 4.660 -0.000 0.000 0.303 77 W C 2.357 178.863 176.519 -0.021 0.000 1.208 77 W CA 1.480 58.839 57.345 0.023 0.000 1.274 77 W CB -0.439 29.015 29.460 -0.010 0.000 1.138 77 W HN 0.000 nan 8.180 nan 0.000 0.515 78 L N 0.380 121.592 121.223 -0.019 0.000 2.056 78 L HA -0.141 4.199 4.340 -0.000 0.000 0.207 78 L C 2.728 179.447 176.870 -0.252 0.000 1.078 78 L CA 1.303 55.907 54.840 -0.394 0.000 0.749 78 L CB -1.425 40.266 42.059 -0.613 0.000 0.901 78 L HN 0.074 nan 8.230 nan 0.000 0.433 79 A N 0.180 122.987 122.820 -0.022 0.000 1.933 79 A HA -0.251 4.069 4.320 -0.000 0.000 0.218 79 A C 2.346 180.009 177.584 0.132 0.000 1.175 79 A CA 1.829 53.956 52.037 0.151 0.000 0.628 79 A CB -0.454 18.678 19.000 0.220 0.000 0.814 79 A HN 0.284 nan 8.150 nan 0.000 0.444 80 R N -0.010 120.489 120.500 -0.002 0.000 2.075 80 R HA -0.013 4.327 4.340 -0.000 0.000 0.232 80 R C 2.187 178.228 176.300 -0.432 0.000 1.126 80 R CA 1.694 57.488 56.100 -0.510 0.000 0.963 80 R CB -0.479 29.460 30.300 -0.601 0.000 0.858 80 R HN 0.547 nan 8.270 nan 0.000 0.435 81 R N -0.161 120.100 120.500 -0.399 0.000 2.081 81 R HA -0.132 4.208 4.340 -0.000 0.000 0.235 81 R C 1.962 178.151 176.300 -0.185 0.000 1.131 81 R CA 1.850 57.739 56.100 -0.353 0.000 0.960 81 R CB -0.513 29.516 30.300 -0.452 0.000 0.856 81 R HN 0.377 nan 8.270 nan 0.000 0.436 82 D N 0.210 120.579 120.400 -0.051 0.000 2.117 82 D HA -0.131 4.508 4.640 -0.000 0.000 0.197 82 D C 1.825 178.059 176.300 -0.110 0.000 0.987 82 D CA 1.470 55.469 54.000 -0.002 0.000 0.829 82 D CB 0.021 40.927 40.800 0.177 0.000 0.961 82 D HN 0.244 nan 8.370 nan 0.000 0.460 83 A N 0.117 122.838 122.820 -0.165 0.000 1.902 83 A HA -0.110 4.209 4.320 -0.000 0.000 0.217 83 A C 2.388 179.813 177.584 -0.264 0.000 1.181 83 A CA 1.195 53.080 52.037 -0.254 0.000 0.623 83 A CB -0.919 17.937 19.000 -0.240 0.000 0.818 83 A HN 0.376 nan 8.150 nan 0.000 0.443 84 L N -0.753 120.307 121.223 -0.272 0.000 2.046 84 L HA -0.186 4.154 4.340 -0.000 0.000 0.208 84 L C 2.554 179.323 176.870 -0.168 0.000 1.077 84 L CA 1.109 55.813 54.840 -0.227 0.000 0.747 84 L CB -0.524 41.393 42.059 -0.237 0.000 0.896 84 L HN 0.372 nan 8.230 nan 0.000 0.432 85 L N -0.848 120.282 121.223 -0.155 0.000 2.093 85 L HA -0.160 4.180 4.340 -0.000 0.000 0.208 85 L C 2.773 179.576 176.870 -0.112 0.000 1.085 85 L CA 1.089 55.858 54.840 -0.119 0.000 0.755 85 L CB -0.437 41.551 42.059 -0.118 0.000 0.904 85 L HN 0.174 nan 8.230 nan 0.000 0.435 86 R N -0.009 120.409 120.500 -0.137 0.000 2.115 86 R HA -0.180 4.159 4.340 -0.000 0.000 0.230 86 R C 2.262 178.490 176.300 -0.120 0.000 1.111 86 R CA 1.052 57.075 56.100 -0.128 0.000 0.976 86 R CB -0.152 30.034 30.300 -0.190 0.000 0.870 86 R HN 0.083 nan 8.270 nan 0.000 0.445 87 K N 1.476 121.792 120.400 -0.140 0.000 2.057 87 K HA -0.120 4.199 4.320 -0.000 0.000 0.206 87 K C 1.309 177.867 176.600 -0.070 0.000 1.050 87 K CA 1.547 57.772 56.287 -0.103 0.000 0.935 87 K CB 0.160 32.591 32.500 -0.114 0.000 0.715 87 K HN 0.160 nan 8.250 nan 0.000 0.439 88 E N 0.528 120.684 120.200 -0.073 0.000 2.481 88 E HA 0.008 4.358 4.350 -0.000 0.000 0.195 88 E C -0.482 176.093 176.600 -0.040 0.000 1.047 88 E CA 0.140 56.508 56.400 -0.054 0.000 0.867 88 E CB 0.114 29.780 29.700 -0.057 0.000 0.858 88 E HN 0.188 nan 8.360 nan 0.000 0.513 89 K N 0.853 121.227 120.400 -0.043 0.000 3.125 89 K HA -0.145 4.174 4.320 -0.000 0.000 0.268 89 K C -0.589 175.999 176.600 -0.021 0.000 1.078 89 K CA 0.539 56.809 56.287 -0.029 0.000 0.775 89 K CB -0.790 31.699 32.500 -0.018 0.000 1.253 89 K HN -0.045 nan 8.250 nan 0.000 0.486 90 K N 0.390 120.774 120.400 -0.027 0.000 2.350 90 K HA 0.378 4.698 4.320 -0.000 0.000 0.241 90 K C -0.497 176.105 176.600 0.004 0.000 0.994 90 K CA -0.761 55.524 56.287 -0.003 0.000 0.839 90 K CB 1.401 33.896 32.500 -0.008 0.000 1.244 90 K HN 0.188 nan 8.250 nan 0.000 0.443 91 H N 0.601 119.632 119.070 -0.064 0.000 2.502 91 H HA 0.166 4.722 4.556 -0.000 0.000 0.338 91 H C 0.699 176.007 175.328 -0.032 0.000 1.155 91 H CA -0.188 55.803 56.048 -0.096 0.000 1.237 91 H CB 1.933 31.604 29.762 -0.151 0.000 1.534 91 H HN 0.277 nan 8.280 nan 0.000 0.523 92 V N 5.006 124.775 119.914 -0.241 0.000 2.688 92 V HA -0.223 3.897 4.120 -0.000 0.000 0.256 92 V C 1.418 177.756 176.094 0.406 0.000 1.084 92 V CA 1.629 63.960 62.300 0.052 0.000 1.103 92 V CB -0.820 30.992 31.823 -0.017 0.000 0.688 92 V HN 0.563 nan 8.190 nan 0.000 0.480 93 F N 0.059 120.210 119.950 0.334 0.000 2.367 93 F HA 0.136 4.662 4.527 -0.000 0.000 0.298 93 F C 1.162 177.005 175.800 0.072 0.000 1.094 93 F CA -0.367 57.735 58.000 0.170 0.000 1.409 93 F CB -0.884 38.173 39.000 0.095 0.000 1.064 93 F HN 0.219 nan 8.300 nan 0.000 0.528 94 D N 0.339 120.901 120.400 0.270 0.000 2.531 94 D HA 0.257 4.896 4.640 -0.000 0.000 0.239 94 D C 1.614 177.959 176.300 0.075 0.000 1.144 94 D CA 1.432 55.506 54.000 0.123 0.000 0.869 94 D CB 0.401 41.252 40.800 0.085 0.000 1.160 94 D HN 0.407 nan 8.370 nan 0.000 0.484 95 G N 1.585 110.408 108.800 0.038 0.000 2.205 95 G HA2 -0.188 3.772 3.960 -0.000 0.000 0.261 95 G HA3 -0.188 3.772 3.960 -0.000 0.000 0.261 95 G C 0.720 175.623 174.900 0.004 0.000 0.980 95 G CA 0.226 45.334 45.100 0.013 0.000 0.632 95 G HN 0.841 nan 8.290 nan 0.000 0.533 96 G N -0.555 108.253 108.800 0.013 0.000 2.502 96 G HA2 0.577 4.536 3.960 -0.000 0.000 0.305 96 G HA3 0.577 4.536 3.960 -0.000 0.000 0.305 96 G C -0.464 174.413 174.900 -0.038 0.000 1.190 96 G CA 0.198 45.289 45.100 -0.015 0.000 0.933 96 G HN 0.459 nan 8.290 nan 0.000 0.503 97 E N -0.056 120.117 120.200 -0.045 0.000 2.156 97 E HA 0.278 4.628 4.350 -0.000 0.000 0.279 97 E C 0.353 176.916 176.600 -0.062 0.000 0.965 97 E CA -0.718 55.656 56.400 -0.044 0.000 0.789 97 E CB 0.645 30.334 29.700 -0.019 0.000 1.098 97 E HN 0.522 nan 8.360 nan 0.000 0.397 98 K N 3.982 124.333 120.400 -0.082 0.000 2.469 98 K HA 0.106 4.426 4.320 -0.000 0.000 0.274 98 K C -0.356 176.281 176.600 0.061 0.000 0.983 98 K CA 0.032 56.270 56.287 -0.083 0.000 0.974 98 K CB 0.679 33.056 32.500 -0.205 0.000 0.913 98 K HN 0.489 nan 8.250 nan 0.000 0.493 99 I N 0.746 121.395 120.570 0.132 0.000 2.686 99 I HA 0.256 4.425 4.170 -0.000 0.000 0.295 99 I C -1.058 175.125 176.117 0.111 0.000 1.114 99 I CA -1.099 60.285 61.300 0.140 0.000 1.038 99 I CB 2.040 40.067 38.000 0.046 0.000 1.238 99 I HN 0.683 nan 8.210 nan 0.000 0.420 100 K N 5.353 125.723 120.400 -0.051 0.000 2.218 100 K HA 0.361 4.681 4.320 -0.000 0.000 0.276 100 K C -0.772 175.740 176.600 -0.147 0.000 1.022 100 K CA -0.609 55.481 56.287 -0.328 0.000 0.946 100 K CB 0.713 32.989 32.500 -0.374 0.000 1.000 100 K HN 0.530 nan 8.250 nan 0.000 0.468 101 N N 1.681 120.286 118.700 -0.159 0.000 2.404 101 N HA 0.160 4.900 4.740 -0.000 0.000 0.297 101 N C -0.689 174.871 175.510 0.083 0.000 1.163 101 N CA -0.690 52.360 53.050 0.000 0.000 0.864 101 N CB 1.427 39.951 38.487 0.061 0.000 1.247 101 N HN 0.596 nan 8.380 nan 0.000 0.510 102 N N -0.477 118.304 118.700 0.135 0.000 2.434 102 N HA 0.104 4.844 4.740 -0.000 0.000 0.266 102 N C -1.075 174.604 175.510 0.282 0.000 1.223 102 N CA -0.329 52.840 53.050 0.198 0.000 0.972 102 N CB 0.466 39.003 38.487 0.083 0.000 1.207 102 N HN 0.500 nan 8.380 nan 0.000 0.525 103 Y N 0.114 120.458 120.300 0.072 0.000 2.330 103 Y HA 0.485 5.035 4.550 -0.000 0.000 0.336 103 Y C -1.006 174.850 175.900 -0.072 0.000 1.036 103 Y CA -1.388 56.655 58.100 -0.096 0.000 1.125 103 Y CB 0.807 38.987 38.460 -0.467 0.000 1.194 103 Y HN 0.616 nan 8.280 nan 0.000 0.469 104 L N 8.200 128.983 121.223 -0.732 0.000 2.261 104 L HA 0.387 4.727 4.340 -0.000 0.000 0.289 104 L C -1.425 174.933 176.870 -0.853 0.000 1.059 104 L CA -0.467 54.025 54.840 -0.580 0.000 0.816 104 L CB 0.388 42.223 42.059 -0.374 0.000 1.191 104 L HN 0.735 nan 8.230 nan 0.000 0.431 105 L N 4.603 125.546 121.223 -0.467 0.000 2.292 105 L HA 0.536 4.876 4.340 -0.000 0.000 0.284 105 L C 0.084 176.754 176.870 -0.333 0.000 1.065 105 L CA 0.502 55.197 54.840 -0.243 0.000 0.806 105 L CB 1.506 43.582 42.059 0.028 0.000 1.175 105 L HN 0.711 nan 8.230 nan 0.000 0.431 106 S N 3.046 118.586 115.700 -0.267 0.000 2.578 106 S HA 0.352 4.822 4.470 -0.000 0.000 0.283 106 S C 0.786 175.167 174.600 -0.365 0.000 1.195 106 S CA -0.421 57.596 58.200 -0.306 0.000 1.050 106 S CB 0.479 63.611 63.200 -0.114 0.000 1.012 106 S HN 0.763 nan 8.310 nan 0.000 0.511 107 H N 3.626 122.465 119.070 -0.385 0.000 2.548 107 H HA 0.133 4.689 4.556 -0.000 0.000 0.268 107 H C 0.264 175.357 175.328 -0.392 0.000 0.975 107 H CA 0.660 56.456 56.048 -0.419 0.000 1.195 107 H CB 0.025 29.455 29.762 -0.554 0.000 1.397 107 H HN 0.619 nan 8.280 nan 0.000 0.572 108 F N 0.676 120.660 119.950 0.056 0.000 2.732 108 F HA 0.204 4.731 4.527 -0.000 0.000 0.303 108 F C 0.604 176.397 175.800 -0.011 0.000 1.110 108 F CA 0.054 58.067 58.000 0.023 0.000 1.355 108 F CB 0.286 39.291 39.000 0.008 0.000 1.081 108 F HN -0.056 nan 8.300 nan 0.000 0.565 109 Q N 0.441 120.285 119.800 0.074 0.000 2.330 109 Q HA 0.239 4.578 4.340 -0.000 0.000 0.269 109 Q C -0.982 175.000 176.000 -0.029 0.000 1.022 109 Q CA -0.749 55.057 55.803 0.005 0.000 0.796 109 Q CB 1.988 30.701 28.738 -0.042 0.000 1.271 109 Q HN 0.019 nan 8.270 nan 0.000 0.450 110 D N 2.637 123.012 120.400 -0.040 0.000 2.308 110 D HA 0.153 4.793 4.640 -0.000 0.000 0.251 110 D C -0.332 175.902 176.300 -0.109 0.000 1.127 110 D CA -0.239 53.730 54.000 -0.052 0.000 0.876 110 D CB 1.141 41.917 40.800 -0.039 0.000 1.176 110 D HN 0.214 nan 8.370 nan 0.000 0.446 111 L N 2.895 124.055 121.223 -0.104 0.000 2.439 111 L HA 0.111 4.451 4.340 -0.000 0.000 0.269 111 L C 0.910 177.704 176.870 -0.127 0.000 1.179 111 L CA 0.379 55.140 54.840 -0.132 0.000 0.828 111 L CB 0.185 42.183 42.059 -0.102 0.000 1.106 111 L HN 0.009 nan 8.230 nan 0.000 0.467 112 K N 3.359 123.694 120.400 -0.108 0.000 2.207 112 K HA 0.488 4.808 4.320 -0.000 0.000 0.255 112 K C -2.393 174.201 176.600 -0.010 0.000 0.941 112 K CA -1.939 54.310 56.287 -0.063 0.000 0.825 112 K CB 1.381 33.843 32.500 -0.063 0.000 1.119 112 K HN 0.337 nan 8.250 nan 0.000 0.430 113 P HA -0.047 nan 4.420 nan 0.000 0.264 113 P C 0.677 177.988 177.300 0.018 0.000 1.183 113 P CA 0.731 63.823 63.100 -0.014 0.000 0.763 113 P CB 0.446 32.135 31.700 -0.019 0.000 0.807 114 G N 2.640 111.448 108.800 0.013 0.000 2.234 114 G HA2 -0.391 3.569 3.960 -0.000 0.000 0.260 114 G HA3 -0.391 3.569 3.960 -0.000 0.000 0.260 114 G C 0.588 175.491 174.900 0.006 0.000 0.987 114 G CA 0.310 45.413 45.100 0.005 0.000 0.625 114 G HN 0.505 nan 8.290 nan 0.000 0.532 115 F N 1.455 121.346 119.950 -0.098 0.000 2.075 115 F HA 0.132 4.659 4.527 -0.000 0.000 0.297 115 F C 2.560 178.253 175.800 -0.178 0.000 1.113 115 F CA 2.356 60.275 58.000 -0.134 0.000 1.218 115 F CB -0.433 38.478 39.000 -0.148 0.000 0.984 115 F HN 0.196 nan 8.300 nan 0.000 0.472 116 L N 0.013 121.091 121.223 -0.241 0.000 2.083 116 L HA -0.216 4.124 4.340 -0.000 0.000 0.209 116 L C 2.187 178.876 176.870 -0.302 0.000 1.083 116 L CA 1.829 56.456 54.840 -0.356 0.000 0.752 116 L CB -0.959 41.031 42.059 -0.114 0.000 0.899 116 L HN 0.195 nan 8.230 nan 0.000 0.433 117 D N 0.174 120.467 120.400 -0.180 0.000 2.149 117 D HA -0.159 4.481 4.640 -0.000 0.000 0.198 117 D C 2.158 178.362 176.300 -0.159 0.000 0.990 117 D CA 1.414 55.338 54.000 -0.126 0.000 0.839 117 D CB -0.040 40.717 40.800 -0.072 0.000 0.948 117 D HN 0.218 nan 8.370 nan 0.000 0.460 118 G N 0.158 108.825 108.800 -0.222 0.000 2.418 118 G HA2 -0.192 3.768 3.960 -0.000 0.000 0.217 118 G HA3 -0.192 3.768 3.960 -0.000 0.000 0.217 118 G C 1.722 176.475 174.900 -0.244 0.000 1.158 118 G CA 0.659 45.630 45.100 -0.213 0.000 0.771 118 G HN 0.333 nan 8.290 nan 0.000 0.545 119 L N 0.130 121.092 121.223 -0.435 0.000 2.017 119 L HA -0.055 4.285 4.340 -0.000 0.000 0.208 119 L C 2.800 179.643 176.870 -0.045 0.000 1.073 119 L CA 1.612 56.253 54.840 -0.332 0.000 0.745 119 L CB -0.398 41.196 42.059 -0.777 0.000 0.894 119 L HN 0.212 nan 8.230 nan 0.000 0.432 120 K N 0.341 120.675 120.400 -0.109 0.000 2.074 120 K HA -0.208 4.111 4.320 -0.000 0.000 0.209 120 K C 1.872 178.462 176.600 -0.017 0.000 1.048 120 K CA 1.714 57.982 56.287 -0.032 0.000 0.926 120 K CB -0.022 32.444 32.500 -0.057 0.000 0.713 120 K HN 0.317 nan 8.250 nan 0.000 0.444 121 N N 0.948 119.625 118.700 -0.038 0.000 2.309 121 N HA -0.117 4.623 4.740 -0.000 0.000 0.182 121 N C 0.972 176.477 175.510 -0.007 0.000 1.018 121 N CA 0.904 53.940 53.050 -0.023 0.000 0.876 121 N CB 0.009 38.477 38.487 -0.032 0.000 0.972 121 N HN 0.286 nan 8.380 nan 0.000 0.434 122 E N -0.446 119.758 120.200 0.007 0.000 2.489 122 E HA 0.125 4.475 4.350 -0.000 0.000 0.193 122 E C 1.101 177.687 176.600 -0.025 0.000 1.057 122 E CA 0.162 56.573 56.400 0.018 0.000 0.866 122 E CB 0.192 29.926 29.700 0.057 0.000 0.916 122 E HN 0.459 nan 8.360 nan 0.000 0.500 123 G N 0.368 109.149 108.800 -0.033 0.000 2.255 123 G HA2 -0.237 3.723 3.960 -0.000 0.000 0.196 123 G HA3 -0.237 3.723 3.960 -0.000 0.000 0.196 123 G C -0.060 174.741 174.900 -0.166 0.000 0.998 123 G CA -0.507 44.528 45.100 -0.109 0.000 0.656 123 G HN 0.198 nan 8.290 nan 0.000 0.490 124 Y N 1.501 121.731 120.300 -0.116 0.000 2.497 124 Y HA 0.359 4.909 4.550 -0.000 0.000 0.334 124 Y C 1.562 177.408 175.900 -0.089 0.000 1.199 124 Y CA 0.913 58.946 58.100 -0.112 0.000 1.425 124 Y CB 0.638 39.027 38.460 -0.119 0.000 1.291 124 Y HN 0.102 nan 8.280 nan 0.000 0.562 125 N N -0.174 118.582 118.700 0.093 0.000 2.382 125 N HA 0.014 4.754 4.740 -0.000 0.000 0.200 125 N C -0.057 175.479 175.510 0.044 0.000 1.122 125 N CA 0.608 53.682 53.050 0.040 0.000 0.870 125 N CB 0.767 39.257 38.487 0.005 0.000 1.176 125 N HN 0.643 nan 8.380 nan 0.000 0.474 126 T N -1.074 113.527 114.554 0.079 0.000 2.903 126 T HA 0.652 5.002 4.350 -0.000 0.000 0.299 126 T C -1.186 173.558 174.700 0.074 0.000 1.093 126 T CA -0.542 61.584 62.100 0.043 0.000 1.002 126 T CB 1.936 70.801 68.868 -0.005 0.000 1.127 126 T HN -0.253 nan 8.240 nan 0.000 0.488 127 V N 2.837 122.772 119.914 0.035 0.000 2.604 127 V HA 0.616 4.736 4.120 -0.000 0.000 0.305 127 V C -0.142 175.946 176.094 -0.011 0.000 1.043 127 V CA -0.984 61.351 62.300 0.058 0.000 0.888 127 V CB 1.864 33.737 31.823 0.083 0.000 0.995 127 V HN 1.047 nan 8.190 nan 0.000 0.429 128 K N 3.037 123.412 120.400 -0.042 0.000 2.159 128 K HA 0.793 5.113 4.320 -0.000 0.000 0.266 128 K C -1.564 174.966 176.600 -0.116 0.000 0.975 128 K CA -0.420 55.819 56.287 -0.081 0.000 0.865 128 K CB 1.799 34.252 32.500 -0.079 0.000 1.087 128 K HN 0.495 nan 8.250 nan 0.000 0.446 129 V N 4.398 124.245 119.914 -0.112 0.000 2.577 129 V HA 0.261 4.381 4.120 -0.000 0.000 0.303 129 V C -0.590 175.423 176.094 -0.135 0.000 1.042 129 V CA -1.000 61.209 62.300 -0.152 0.000 0.872 129 V CB 1.691 33.464 31.823 -0.084 0.000 0.998 129 V HN 0.758 nan 8.190 nan 0.000 0.423 130 K N 5.328 125.642 120.400 -0.143 0.000 2.276 130 K HA 0.502 4.822 4.320 -0.000 0.000 0.283 130 K C -0.809 175.746 176.600 -0.075 0.000 1.044 130 K CA -0.404 55.817 56.287 -0.110 0.000 0.944 130 K CB 0.603 33.053 32.500 -0.083 0.000 1.012 130 K HN 0.518 nan 8.250 nan 0.000 0.472 131 M N 2.560 121.974 119.600 -0.310 0.000 2.528 131 M HA 0.366 4.845 4.480 -0.000 0.000 0.321 131 M C 0.731 176.829 176.300 -0.337 0.000 1.153 131 M CA -0.484 54.518 55.300 -0.496 0.000 0.951 131 M CB 1.172 33.030 32.600 -1.236 0.000 1.705 131 M HN 0.961 nan 8.290 nan 0.000 0.451 132 G N 0.938 109.606 108.800 -0.220 0.000 3.345 132 G HA2 -0.147 3.812 3.960 -0.000 0.000 0.199 132 G HA3 -0.147 3.812 3.960 -0.000 0.000 0.199 132 G C 1.178 176.049 174.900 -0.048 0.000 1.057 132 G CA -0.317 44.754 45.100 -0.049 0.000 0.865 132 G HN 0.517 nan 8.290 nan 0.000 0.449 133 R N 1.238 121.683 120.500 -0.092 0.000 2.088 133 R HA 0.011 4.351 4.340 -0.000 0.000 0.232 133 R C -0.278 175.975 176.300 -0.079 0.000 1.136 133 R CA 1.970 58.029 56.100 -0.069 0.000 0.926 133 R CB -0.361 29.875 30.300 -0.107 0.000 0.837 133 R HN 0.423 nan 8.270 nan 0.000 0.429 134 D N -0.509 119.801 120.400 -0.151 0.000 2.478 134 D HA 0.074 4.714 4.640 -0.000 0.000 0.240 134 D C 1.166 177.395 176.300 -0.118 0.000 1.364 134 D CA -0.153 53.784 54.000 -0.105 0.000 0.987 134 D CB 0.955 41.700 40.800 -0.092 0.000 1.328 134 D HN -0.018 nan 8.370 nan 0.000 0.584 135 L N 2.340 123.530 121.223 -0.055 0.000 2.043 135 L HA -0.281 4.059 4.340 -0.000 0.000 0.212 135 L C 2.117 179.079 176.870 0.154 0.000 1.075 135 L CA 1.459 56.310 54.840 0.019 0.000 0.752 135 L CB -0.150 41.967 42.059 0.096 0.000 0.891 135 L HN 0.396 nan 8.230 nan 0.000 0.432 136 Q N -0.114 119.740 119.800 0.090 0.000 1.993 136 Q HA -0.218 4.122 4.340 -0.000 0.000 0.202 136 Q C 2.128 178.145 176.000 0.028 0.000 0.984 136 Q CA 1.529 57.373 55.803 0.068 0.000 0.837 136 Q CB -0.332 28.427 28.738 0.036 0.000 0.902 136 Q HN 0.148 nan 8.270 nan 0.000 0.423 137 K N 0.968 121.357 120.400 -0.018 0.000 2.127 137 K HA -0.213 4.107 4.320 -0.000 0.000 0.208 137 K C 1.632 178.196 176.600 -0.060 0.000 1.047 137 K CA 1.849 58.109 56.287 -0.046 0.000 0.927 137 K CB -0.091 32.351 32.500 -0.097 0.000 0.716 137 K HN 0.306 nan 8.250 nan 0.000 0.450 138 E N -0.905 119.223 120.200 -0.120 0.000 2.112 138 E HA -0.019 4.331 4.350 -0.000 0.000 0.190 138 E C 1.955 178.618 176.600 0.105 0.000 0.979 138 E CA 0.751 57.100 56.400 -0.085 0.000 0.814 138 E CB -0.132 29.425 29.700 -0.239 0.000 0.762 138 E HN 0.419 nan 8.360 nan 0.000 0.460 139 A N 1.778 124.693 122.820 0.159 0.000 1.940 139 A HA -0.236 4.084 4.320 -0.000 0.000 0.219 139 A C 1.693 179.289 177.584 0.021 0.000 1.176 139 A CA 1.715 53.840 52.037 0.147 0.000 0.631 139 A CB -0.363 18.700 19.000 0.105 0.000 0.814 139 A HN 0.118 nan 8.150 nan 0.000 0.446 140 D N -0.988 119.414 120.400 0.005 0.000 2.219 140 D HA -0.114 4.526 4.640 -0.000 0.000 0.205 140 D C 1.856 178.118 176.300 -0.064 0.000 0.970 140 D CA 1.310 55.268 54.000 -0.069 0.000 0.851 140 D CB -0.205 40.583 40.800 -0.020 0.000 0.943 140 D HN 0.565 nan 8.370 nan 0.000 0.488 141 M N 0.367 120.018 119.600 0.084 0.000 2.175 141 M HA -0.095 4.385 4.480 -0.000 0.000 0.264 141 M C 1.986 178.350 176.300 0.107 0.000 1.063 141 M CA 1.027 56.432 55.300 0.174 0.000 1.119 141 M CB 0.109 32.838 32.600 0.214 0.000 1.377 141 M HN -0.066 nan 8.290 nan 0.000 0.415 142 L N -0.384 120.881 121.223 0.070 0.000 2.131 142 L HA -0.178 4.162 4.340 -0.000 0.000 0.210 142 L C 2.644 179.506 176.870 -0.013 0.000 1.092 142 L CA 1.761 56.628 54.840 0.045 0.000 0.759 142 L CB -1.489 40.608 42.059 0.063 0.000 0.903 142 L HN 0.505 nan 8.230 nan 0.000 0.435 143 T N -3.889 110.609 114.554 -0.094 0.000 2.746 143 T HA -0.214 4.135 4.350 -0.000 0.000 0.267 143 T C 1.869 176.491 174.700 -0.131 0.000 1.039 143 T CA 1.132 63.138 62.100 -0.156 0.000 1.142 143 T CB -0.469 68.241 68.868 -0.263 0.000 0.866 143 T HN 0.312 nan 8.240 nan 0.000 0.444 144 H N 1.165 120.242 119.070 0.012 0.000 2.389 144 H HA 0.171 4.727 4.556 -0.000 0.000 0.299 144 H C 2.390 177.722 175.328 0.007 0.000 1.081 144 H CA 1.310 57.365 56.048 0.012 0.000 1.345 144 H CB -0.357 29.418 29.762 0.022 0.000 1.393 144 H HN 0.429 nan 8.280 nan 0.000 0.520 145 I N 0.560 121.202 120.570 0.121 0.000 2.179 145 I HA -0.226 3.944 4.170 -0.000 0.000 0.242 145 I C 2.805 178.941 176.117 0.031 0.000 1.088 145 I CA 0.997 62.336 61.300 0.064 0.000 1.357 145 I CB -0.350 37.681 38.000 0.051 0.000 1.051 145 I HN 0.140 nan 8.210 nan 0.000 0.409 146 A N 0.870 123.700 122.820 0.017 0.000 1.908 146 A HA -0.188 4.132 4.320 -0.000 0.000 0.218 146 A C 2.535 180.121 177.584 0.004 0.000 1.181 146 A CA 1.897 53.934 52.037 -0.000 0.000 0.627 146 A CB -0.877 18.113 19.000 -0.018 0.000 0.818 146 A HN 0.443 nan 8.150 nan 0.000 0.445 147 A N 0.212 123.041 122.820 0.015 0.000 2.024 147 A HA -0.078 4.242 4.320 -0.000 0.000 0.220 147 A C 2.345 179.941 177.584 0.020 0.000 1.164 147 A CA 2.176 54.227 52.037 0.023 0.000 0.643 147 A CB -0.780 18.253 19.000 0.055 0.000 0.806 147 A HN 1.049 nan 8.150 nan 0.000 0.451 148 S N -2.228 113.483 115.700 0.018 0.000 2.558 148 S HA 0.371 4.841 4.470 -0.000 0.000 0.217 148 S C 1.412 176.006 174.600 -0.010 0.000 0.975 148 S CA 1.039 59.237 58.200 -0.003 0.000 0.912 148 S CB -0.248 62.941 63.200 -0.018 0.000 0.776 148 S HN 1.909 nan 8.310 nan 0.000 0.526 149 G N 1.142 109.939 108.800 -0.004 0.000 2.143 149 G HA2 -0.244 3.715 3.960 -0.000 0.000 0.249 149 G HA3 -0.244 3.715 3.960 -0.000 0.000 0.249 149 G C -0.048 174.848 174.900 -0.006 0.000 0.981 149 G CA 0.397 45.494 45.100 -0.006 0.000 0.665 149 G HN 0.532 nan 8.290 nan 0.000 0.528 150 M N 0.040 119.635 119.600 -0.008 0.000 2.342 150 M HA 0.503 4.983 4.480 -0.000 0.000 0.332 150 M C 1.071 177.368 176.300 -0.004 0.000 1.166 150 M CA -0.538 54.758 55.300 -0.006 0.000 1.086 150 M CB 1.059 33.652 32.600 -0.012 0.000 1.541 150 M HN 0.108 nan 8.290 nan 0.000 0.462 151 R N 2.116 122.612 120.500 -0.006 0.000 2.577 151 R HA 0.629 4.968 4.340 -0.000 0.000 0.269 151 R C -0.450 175.833 176.300 -0.029 0.000 1.084 151 R CA -0.218 55.871 56.100 -0.019 0.000 1.163 151 R CB 0.842 31.126 30.300 -0.027 0.000 1.100 151 R HN 0.740 nan 8.270 nan 0.000 0.547 152 M N -0.212 119.359 119.600 -0.049 0.000 2.501 152 M HA 0.527 5.007 4.480 -0.000 0.000 0.293 152 M C -1.227 174.997 176.300 -0.126 0.000 1.192 152 M CA -0.882 54.383 55.300 -0.059 0.000 0.886 152 M CB 2.785 35.377 32.600 -0.013 0.000 1.710 152 M HN 0.329 nan 8.290 nan 0.000 0.457 153 R N 1.929 122.337 120.500 -0.153 0.000 2.393 153 R HA 0.689 5.029 4.340 -0.000 0.000 0.315 153 R C -1.691 174.564 176.300 -0.075 0.000 0.952 153 R CA -0.787 55.174 56.100 -0.231 0.000 0.842 153 R CB 1.863 31.958 30.300 -0.342 0.000 1.163 153 R HN 0.535 nan 8.270 nan 0.000 0.450 154 L N 2.526 123.754 121.223 0.009 0.000 2.282 154 L HA 0.300 4.640 4.340 -0.000 0.000 0.288 154 L C -0.272 176.606 176.870 0.013 0.000 1.033 154 L CA -0.266 54.571 54.840 -0.007 0.000 0.807 154 L CB 1.254 43.363 42.059 0.084 0.000 1.209 154 L HN 0.452 nan 8.230 nan 0.000 0.423 155 D N 2.094 122.427 120.400 -0.112 0.000 2.453 155 D HA 0.240 4.880 4.640 -0.000 0.000 0.238 155 D C 0.257 176.467 176.300 -0.151 0.000 1.088 155 D CA -0.253 53.722 54.000 -0.041 0.000 0.854 155 D CB 0.659 41.447 40.800 -0.021 0.000 1.076 155 D HN 0.294 nan 8.370 nan 0.000 0.533 156 F N 1.984 121.928 119.950 -0.011 0.000 2.789 156 F HA 0.140 4.667 4.527 -0.000 0.000 0.300 156 F C 1.422 177.229 175.800 0.010 0.000 1.132 156 F CA -0.255 57.736 58.000 -0.015 0.000 1.404 156 F CB -0.049 38.926 39.000 -0.041 0.000 1.114 156 F HN 0.382 nan 8.300 nan 0.000 0.584 157 N N 0.580 119.375 118.700 0.159 0.000 2.708 157 N HA -0.278 4.462 4.740 -0.000 0.000 0.249 157 N C 0.771 176.377 175.510 0.159 0.000 1.097 157 N CA 0.800 53.926 53.050 0.127 0.000 0.710 157 N CB -1.178 37.359 38.487 0.083 0.000 1.032 157 N HN 0.389 nan 8.380 nan 0.000 0.551 158 A N -1.456 121.478 122.820 0.190 0.000 2.826 158 A HA -0.255 4.065 4.320 -0.000 0.000 0.274 158 A C 1.246 178.953 177.584 0.205 0.000 1.443 158 A CA 1.420 53.579 52.037 0.204 0.000 0.833 158 A CB -1.897 17.228 19.000 0.207 0.000 1.023 158 A HN 0.446 nan 8.150 nan 0.000 0.600 159 L N -1.340 120.007 121.223 0.207 0.000 2.477 159 L HA 0.225 4.565 4.340 -0.000 0.000 0.220 159 L C 2.114 179.091 176.870 0.178 0.000 1.106 159 L CA 0.484 55.431 54.840 0.178 0.000 0.851 159 L CB -0.273 41.880 42.059 0.157 0.000 0.994 159 L HN 0.638 nan 8.230 nan 0.000 0.462 160 G N -0.507 108.412 108.800 0.198 0.000 2.481 160 G HA2 0.327 4.287 3.960 -0.000 0.000 0.251 160 G HA3 0.327 4.287 3.960 -0.000 0.000 0.251 160 G C -0.345 174.639 174.900 0.138 0.000 1.492 160 G CA -0.095 45.089 45.100 0.139 0.000 1.060 160 G HN 0.177 nan 8.290 nan 0.000 0.553 161 S N -2.865 112.866 115.700 0.052 0.000 2.565 161 S HA 0.205 4.675 4.470 -0.000 0.000 0.269 161 S C -0.126 174.230 174.600 -0.406 0.000 1.153 161 S CA -0.476 57.663 58.200 -0.103 0.000 0.835 161 S CB 1.421 64.601 63.200 -0.033 0.000 1.122 161 S HN 0.682 nan 8.310 nan 0.000 0.462 162 W N 2.065 122.754 121.300 -1.019 0.000 2.321 162 W HA -0.215 4.445 4.660 -0.000 0.000 0.306 162 W C 1.721 178.047 176.519 -0.321 0.000 1.217 162 W CA 2.035 58.769 57.345 -1.017 0.000 1.257 162 W CB -0.327 28.724 29.460 -0.682 0.000 1.145 162 W HN 0.829 nan 8.180 nan 0.000 0.509 163 Q N -1.084 118.524 119.800 -0.319 0.000 2.020 163 Q HA -0.163 4.177 4.340 -0.000 0.000 0.198 163 Q C 2.383 178.232 176.000 -0.252 0.000 0.974 163 Q CA 2.608 58.167 55.803 -0.407 0.000 0.829 163 Q CB -0.967 27.662 28.738 -0.181 0.000 0.894 163 Q HN 0.412 nan 8.270 nan 0.000 0.433 164 T N -0.987 113.494 114.554 -0.122 0.000 2.849 164 T HA -0.180 4.170 4.350 -0.000 0.000 0.270 164 T C 1.509 176.198 174.700 -0.019 0.000 1.066 164 T CA 1.001 63.072 62.100 -0.049 0.000 1.130 164 T CB -0.312 68.555 68.868 -0.001 0.000 0.864 164 T HN 0.246 nan 8.240 nan 0.000 0.481 165 F N 1.829 121.651 119.950 -0.213 0.000 2.270 165 F HA 0.264 4.791 4.527 -0.000 0.000 0.295 165 F C 2.338 178.062 175.800 -0.128 0.000 1.087 165 F CA 0.881 58.756 58.000 -0.209 0.000 1.365 165 F CB -0.267 38.632 39.000 -0.169 0.000 1.056 165 F HN 0.205 nan 8.300 nan 0.000 0.506 166 E N 0.449 120.427 120.200 -0.370 0.000 2.072 166 E HA -0.211 4.139 4.350 -0.000 0.000 0.191 166 E C 2.082 178.485 176.600 -0.329 0.000 0.985 166 E CA 1.259 57.389 56.400 -0.450 0.000 0.801 166 E CB -0.022 29.379 29.700 -0.499 0.000 0.750 166 E HN 0.419 nan 8.360 nan 0.000 0.452 167 K N -0.093 120.169 120.400 -0.230 0.000 2.063 167 K HA -0.190 4.129 4.320 -0.000 0.000 0.208 167 K C 2.040 178.584 176.600 -0.093 0.000 1.048 167 K CA 1.492 57.695 56.287 -0.140 0.000 0.928 167 K CB -0.372 32.080 32.500 -0.081 0.000 0.713 167 K HN 0.124 nan 8.250 nan 0.000 0.442 168 F N 1.950 121.769 119.950 -0.218 0.000 2.026 168 F HA -0.251 4.276 4.527 0.000 0.000 0.296 168 F C 2.302 177.984 175.800 -0.197 0.000 1.133 168 F CA 1.552 59.456 58.000 -0.159 0.000 1.188 168 F CB -0.204 38.745 39.000 -0.086 0.000 0.968 168 F HN -0.098 nan 8.300 nan 0.000 0.476 169 M N 0.060 119.509 119.600 -0.251 0.000 2.089 169 M HA -0.214 4.266 4.480 -0.000 0.000 0.257 169 M C 2.187 178.329 176.300 -0.264 0.000 1.071 169 M CA 1.437 56.556 55.300 -0.302 0.000 1.096 169 M CB -1.740 30.619 32.600 -0.403 0.000 1.330 169 M HN 0.096 nan 8.290 nan 0.000 0.403 170 V N 0.572 120.343 119.914 -0.238 0.000 2.626 170 V HA -0.242 3.878 4.120 -0.000 0.000 0.252 170 V C 1.843 177.826 176.094 -0.184 0.000 1.067 170 V CA 1.581 63.772 62.300 -0.181 0.000 1.081 170 V CB -1.133 30.597 31.823 -0.154 0.000 0.686 170 V HN 0.553 nan 8.190 nan 0.000 0.468 171 N N -0.059 118.499 118.700 -0.236 0.000 2.409 171 N HA 0.002 4.742 4.740 -0.000 0.000 0.179 171 N C 0.257 175.614 175.510 -0.256 0.000 1.032 171 N CA -0.066 52.844 53.050 -0.232 0.000 0.898 171 N CB 0.028 38.364 38.487 -0.251 0.000 0.971 171 N HN 0.256 nan 8.380 nan 0.000 0.441 172 L N 2.524 123.557 121.223 -0.318 0.000 2.540 172 L HA 0.108 4.448 4.340 -0.000 0.000 0.276 172 L C -1.848 174.924 176.870 -0.164 0.000 1.212 172 L CA -0.995 53.685 54.840 -0.266 0.000 0.893 172 L CB -0.736 41.172 42.059 -0.251 0.000 1.138 172 L HN -0.137 nan 8.230 nan 0.000 0.491 173 P HA -0.020 nan 4.420 nan 0.000 0.269 173 P C 1.212 178.466 177.300 -0.076 0.000 1.211 173 P CA -0.077 62.965 63.100 -0.097 0.000 0.781 173 P CB 0.576 32.222 31.700 -0.089 0.000 0.877 174 L N 0.779 121.966 121.223 -0.060 0.000 2.450 174 L HA -0.145 4.195 4.340 -0.000 0.000 0.224 174 L C 2.005 178.853 176.870 -0.037 0.000 1.149 174 L CA 1.740 56.552 54.840 -0.046 0.000 0.816 174 L CB -1.010 41.026 42.059 -0.038 0.000 0.932 174 L HN 0.551 nan 8.230 nan 0.000 0.449 175 T N -4.758 109.772 114.554 -0.040 0.000 3.009 175 T HA 0.000 4.350 4.350 -0.000 0.000 0.258 175 T C 1.742 176.423 174.700 -0.031 0.000 1.063 175 T CA 0.501 62.582 62.100 -0.032 0.000 1.139 175 T CB -0.257 68.592 68.868 -0.032 0.000 0.890 175 T HN 0.047 nan 8.240 nan 0.000 0.471 176 V N 1.730 121.619 119.914 -0.043 0.000 2.273 176 V HA -0.047 4.073 4.120 -0.000 0.000 0.242 176 V C 2.979 179.057 176.094 -0.027 0.000 1.035 176 V CA 1.077 63.355 62.300 -0.038 0.000 1.013 176 V CB -0.577 31.210 31.823 -0.060 0.000 0.652 176 V HN 0.268 nan 8.190 nan 0.000 0.452 177 R N 0.785 121.261 120.500 -0.040 0.000 2.191 177 R HA -0.195 4.145 4.340 -0.000 0.000 0.248 177 R C 0.250 176.547 176.300 -0.005 0.000 1.127 177 R CA 2.490 58.574 56.100 -0.026 0.000 0.943 177 R CB -2.701 27.575 30.300 -0.040 0.000 0.891 177 R HN 0.505 nan 8.270 nan 0.000 0.439 178 P HA -0.054 nan 4.420 nan 0.000 0.234 178 P C 1.098 178.402 177.300 0.006 0.000 1.167 178 P CA 1.046 64.148 63.100 0.003 0.000 0.763 178 P CB -0.030 31.669 31.700 -0.001 0.000 0.835 179 L N -0.982 120.242 121.223 0.001 0.000 2.607 179 L HA 0.230 4.570 4.340 -0.000 0.000 0.228 179 L C 1.237 178.106 176.870 -0.002 0.000 1.123 179 L CA -0.202 54.637 54.840 -0.001 0.000 0.890 179 L CB -0.009 42.047 42.059 -0.005 0.000 1.103 179 L HN -0.165 nan 8.230 nan 0.000 0.468 180 I N 0.607 121.184 120.570 0.012 0.000 2.347 180 I HA -0.036 4.134 4.170 -0.000 0.000 0.294 180 I C 1.400 177.525 176.117 0.013 0.000 1.090 180 I CA 0.193 61.504 61.300 0.019 0.000 1.314 180 I CB 1.117 39.157 38.000 0.066 0.000 1.423 180 I HN 0.190 nan 8.210 nan 0.000 0.503 181 E N 6.392 126.555 120.200 -0.062 0.000 2.051 181 E HA -0.161 4.189 4.350 -0.000 0.000 0.192 181 E C -0.674 175.971 176.600 0.073 0.000 0.991 181 E CA 1.475 57.838 56.400 -0.062 0.000 0.799 181 E CB 0.378 29.932 29.700 -0.243 0.000 0.748 181 E HN 0.641 nan 8.360 nan 0.000 0.449 182 Y N -4.240 116.104 120.300 0.073 0.000 2.774 182 Y HA 0.467 5.017 4.550 -0.000 0.000 0.346 182 Y C -1.406 174.551 175.900 0.094 0.000 1.222 182 Y CA -1.507 56.639 58.100 0.077 0.000 1.088 182 Y CB 0.829 39.326 38.460 0.061 0.000 1.354 182 Y HN -0.321 nan 8.280 nan 0.000 0.455 183 V N 1.763 121.915 119.914 0.397 0.000 2.448 183 V HA 0.404 4.524 4.120 -0.000 0.000 0.295 183 V C -0.487 175.718 176.094 0.185 0.000 1.025 183 V CA -0.838 61.651 62.300 0.315 0.000 0.859 183 V CB 1.475 33.489 31.823 0.319 0.000 0.988 183 V HN 0.764 nan 8.190 nan 0.000 0.431 184 E N 3.079 123.405 120.200 0.211 0.000 2.227 184 E HA 0.221 4.571 4.350 -0.000 0.000 0.282 184 E C -0.695 175.917 176.600 0.021 0.000 1.015 184 E CA -0.484 55.972 56.400 0.094 0.000 0.823 184 E CB 0.651 30.441 29.700 0.150 0.000 1.081 184 E HN 0.709 nan 8.360 nan 0.000 0.396 185 D N 4.007 124.376 120.400 -0.052 0.000 2.971 185 D HA -0.160 4.480 4.640 -0.000 0.000 0.212 185 D C -1.676 174.518 176.300 -0.177 0.000 1.243 185 D CA 0.133 54.139 54.000 0.010 0.000 0.781 185 D CB -0.438 40.476 40.800 0.189 0.000 0.894 185 D HN 0.418 nan 8.370 nan 0.000 0.392 186 P HA -0.133 nan 4.420 nan 0.000 0.220 186 P C 0.391 177.376 177.300 -0.525 0.000 1.148 186 P CA 1.267 63.779 63.100 -0.980 0.000 0.803 186 P CB 0.066 30.578 31.700 -1.979 0.000 0.782 187 F N -5.765 114.076 119.950 -0.182 0.000 2.842 187 F HA 0.617 5.144 4.527 -0.000 0.000 0.319 187 F C -3.316 172.681 175.800 0.329 0.000 1.159 187 F CA -3.273 54.760 58.000 0.056 0.000 0.902 187 F CB -0.602 38.399 39.000 0.002 0.000 1.311 187 F HN -0.445 nan 8.300 nan 0.000 0.453 188 P HA -0.035 nan 4.420 nan 0.000 0.263 188 P C -0.489 177.030 177.300 0.365 0.000 1.168 188 P CA 0.522 63.842 63.100 0.367 0.000 0.759 188 P CB 0.104 31.966 31.700 0.269 0.000 0.782 189 F N 3.580 123.468 119.950 -0.103 0.000 2.608 189 F HA 0.103 4.629 4.527 -0.000 0.000 0.380 189 F C 0.504 176.107 175.800 -0.329 0.000 1.083 189 F CA 0.768 58.376 58.000 -0.653 0.000 1.266 189 F CB 0.025 38.554 39.000 -0.784 0.000 1.076 189 F HN 0.288 nan 8.300 nan 0.000 0.574 190 D N 4.994 124.614 120.400 -1.299 0.000 2.931 190 D HA 0.109 4.748 4.640 -0.000 0.000 0.215 190 D C 0.117 175.889 176.300 -0.880 0.000 1.297 190 D CA -0.559 53.008 54.000 -0.723 0.000 0.892 190 D CB 0.509 41.232 40.800 -0.128 0.000 1.642 190 D HN 0.349 nan 8.370 nan 0.000 0.560 191 F N 2.997 122.456 119.950 -0.818 0.000 2.065 191 F HA -0.153 4.374 4.527 -0.000 0.000 0.298 191 F C 1.929 177.607 175.800 -0.204 0.000 1.112 191 F CA 2.084 59.788 58.000 -0.493 0.000 1.212 191 F CB -0.110 38.736 39.000 -0.256 0.000 0.975 191 F HN 0.685 nan 8.300 nan 0.000 0.476 192 H N -0.382 118.708 119.070 0.034 0.000 2.299 192 H HA -0.042 4.514 4.556 -0.000 0.000 0.302 192 H C 2.205 177.506 175.328 -0.046 0.000 1.078 192 H CA 1.717 57.766 56.048 0.002 0.000 1.323 192 H CB -0.558 29.174 29.762 -0.050 0.000 1.381 192 H HN 0.265 nan 8.280 nan 0.000 0.498 193 A N 0.004 122.849 122.820 0.041 0.000 1.883 193 A HA -0.212 4.108 4.320 -0.000 0.000 0.217 193 A C 2.109 179.939 177.584 0.410 0.000 1.186 193 A CA 1.697 53.817 52.037 0.137 0.000 0.624 193 A CB -1.236 17.938 19.000 0.290 0.000 0.822 193 A HN 0.627 nan 8.150 nan 0.000 0.444 194 W N -0.250 121.007 121.300 -0.070 0.000 2.381 194 W HA 0.078 4.738 4.660 -0.000 0.000 0.301 194 W C 2.590 178.995 176.519 -0.190 0.000 1.205 194 W CA 0.967 58.199 57.345 -0.188 0.000 1.285 194 W CB -1.037 28.218 29.460 -0.342 0.000 1.133 194 W HN 0.351 nan 8.180 nan 0.000 0.521 195 G N -0.060 108.673 108.800 -0.113 0.000 2.440 195 G HA2 -0.242 3.717 3.960 -0.000 0.000 0.218 195 G HA3 -0.242 3.717 3.960 -0.000 0.000 0.218 195 G C 1.418 176.253 174.900 -0.108 0.000 1.154 195 G CA 1.148 46.118 45.100 -0.216 0.000 0.767 195 G HN 0.155 nan 8.290 nan 0.000 0.552 196 E N 0.750 120.905 120.200 -0.075 0.000 2.158 196 E HA 0.052 4.401 4.350 -0.000 0.000 0.191 196 E C 2.851 179.545 176.600 0.157 0.000 0.982 196 E CA 0.801 57.221 56.400 0.033 0.000 0.823 196 E CB -0.418 29.331 29.700 0.083 0.000 0.766 196 E HN 0.373 nan 8.360 nan 0.000 0.468 197 A N 1.452 124.404 122.820 0.220 0.000 2.019 197 A HA -0.163 4.157 4.320 -0.000 0.000 0.219 197 A C 2.075 179.748 177.584 0.148 0.000 1.164 197 A CA 0.947 53.149 52.037 0.275 0.000 0.644 197 A CB -0.423 18.687 19.000 0.184 0.000 0.805 197 A HN 0.101 nan 8.150 nan 0.000 0.449 198 R N -0.152 120.378 120.500 0.050 0.000 2.193 198 R HA -0.110 4.230 4.340 -0.000 0.000 0.229 198 R C 1.772 178.102 176.300 0.050 0.000 1.110 198 R CA 1.388 57.507 56.100 0.031 0.000 0.988 198 R CB -0.212 30.084 30.300 -0.007 0.000 0.871 198 R HN 0.534 nan 8.270 nan 0.000 0.458 199 K N 0.383 120.817 120.400 0.057 0.000 2.211 199 K HA -0.059 4.261 4.320 -0.000 0.000 0.203 199 K C 1.844 178.468 176.600 0.039 0.000 1.050 199 K CA 0.917 57.230 56.287 0.044 0.000 0.945 199 K CB 0.074 32.600 32.500 0.044 0.000 0.732 199 K HN 0.191 nan 8.250 nan 0.000 0.451 200 L N -0.223 121.034 121.223 0.056 0.000 2.307 200 L HA 0.126 4.465 4.340 -0.000 0.000 0.211 200 L C 0.675 177.574 176.870 0.048 0.000 1.099 200 L CA -0.119 54.731 54.840 0.017 0.000 0.816 200 L CB 0.143 42.175 42.059 -0.046 0.000 0.952 200 L HN 0.054 nan 8.230 nan 0.000 0.455 201 A N -0.844 122.037 122.820 0.103 0.000 2.549 201 A HA 0.372 4.692 4.320 -0.000 0.000 0.291 201 A C -1.219 176.438 177.584 0.122 0.000 1.034 201 A CA -0.817 51.293 52.037 0.122 0.000 0.655 201 A CB 0.769 19.875 19.000 0.176 0.000 1.299 201 A HN -0.069 nan 8.150 nan 0.000 0.427 202 K N 0.666 121.145 120.400 0.132 0.000 2.382 202 K HA 0.395 4.715 4.320 -0.000 0.000 0.275 202 K C -0.625 176.047 176.600 0.120 0.000 1.009 202 K CA 0.022 56.386 56.287 0.128 0.000 0.970 202 K CB 0.353 32.955 32.500 0.170 0.000 0.934 202 K HN 0.432 nan 8.250 nan 0.000 0.479 203 I N 1.958 122.549 120.570 0.034 0.000 2.404 203 I HA 0.298 4.468 4.170 -0.000 0.000 0.293 203 I C 0.076 176.142 176.117 -0.085 0.000 0.992 203 I CA -0.773 60.473 61.300 -0.090 0.000 1.149 203 I CB 1.267 39.105 38.000 -0.270 0.000 1.315 203 I HN 0.612 nan 8.210 nan 0.000 0.446 204 A N 7.106 129.818 122.820 -0.180 0.000 2.317 204 A HA 0.640 4.960 4.320 -0.000 0.000 0.327 204 A C -0.736 176.792 177.584 -0.092 0.000 1.178 204 A CA -0.576 51.297 52.037 -0.274 0.000 0.817 204 A CB 1.306 19.924 19.000 -0.637 0.000 1.189 204 A HN 0.713 nan 8.150 nan 0.000 0.489 205 L N 2.674 123.844 121.223 -0.089 0.000 2.265 205 L HA 0.350 4.690 4.340 -0.000 0.000 0.289 205 L C -0.402 176.464 176.870 -0.006 0.000 1.033 205 L CA 0.102 54.920 54.840 -0.038 0.000 0.814 205 L CB 1.114 42.849 42.059 -0.541 0.000 1.203 205 L HN 1.074 nan 8.230 nan 0.000 0.423 206 D N 2.539 122.981 120.400 0.070 0.000 3.040 206 D HA -0.011 4.628 4.640 -0.000 0.000 0.221 206 D C 1.311 177.666 176.300 0.091 0.000 1.515 206 D CA 0.807 54.846 54.000 0.065 0.000 1.379 206 D CB 0.320 41.160 40.800 0.066 0.000 0.992 206 D HN 0.606 nan 8.370 nan 0.000 0.234 207 N N -0.022 118.739 118.700 0.102 0.000 2.512 207 N HA -0.096 4.643 4.740 -0.000 0.000 0.183 207 N C 0.914 176.477 175.510 0.089 0.000 1.073 207 N CA 0.943 54.056 53.050 0.105 0.000 0.911 207 N CB -0.175 38.380 38.487 0.113 0.000 0.964 207 N HN 0.162 nan 8.380 nan 0.000 0.447 208 Q N -0.843 118.994 119.800 0.061 0.000 2.320 208 Q HA 0.050 4.390 4.340 -0.000 0.000 0.201 208 Q C 0.487 176.365 176.000 -0.204 0.000 0.910 208 Q CA -0.213 55.553 55.803 -0.062 0.000 0.946 208 Q CB -0.391 28.292 28.738 -0.091 0.000 1.062 208 Q HN 0.538 nan 8.270 nan 0.000 0.503 209 Y N 2.415 122.607 120.300 -0.179 0.000 2.102 209 Y HA -0.268 4.281 4.550 -0.000 0.000 0.280 209 Y C 1.330 177.171 175.900 -0.099 0.000 1.178 209 Y CA 1.957 59.976 58.100 -0.134 0.000 1.146 209 Y CB 0.249 38.694 38.460 -0.024 0.000 0.968 209 Y HN 0.122 nan 8.280 nan 0.000 0.504 210 D N -0.281 120.158 120.400 0.065 0.000 2.378 210 D HA -0.084 4.556 4.640 -0.000 0.000 0.227 210 D C 1.365 177.570 176.300 -0.159 0.000 1.012 210 D CA 0.579 54.587 54.000 0.013 0.000 0.905 210 D CB 0.057 40.911 40.800 0.090 0.000 0.895 210 D HN 0.390 nan 8.370 nan 0.000 0.532 211 K N 0.225 120.426 120.400 -0.331 0.000 2.393 211 K HA 0.113 4.433 4.320 -0.000 0.000 0.193 211 K C 0.403 176.617 176.600 -0.644 0.000 1.026 211 K CA 0.010 56.079 56.287 -0.364 0.000 1.064 211 K CB 0.943 33.277 32.500 -0.278 0.000 0.833 211 K HN -0.004 nan 8.250 nan 0.000 0.521 212 V N 5.200 124.525 119.914 -0.982 0.000 2.432 212 V HA 0.119 4.238 4.120 -0.000 0.000 0.271 212 V C -2.134 173.387 176.094 -0.954 0.000 1.046 212 V CA -1.546 60.002 62.300 -1.253 0.000 0.945 212 V CB 1.094 31.806 31.823 -1.851 0.000 0.992 212 V HN 0.035 nan 8.190 nan 0.000 0.471 213 P HA 0.089 nan 4.420 nan 0.000 0.238 213 P C 0.454 177.619 177.300 -0.226 0.000 1.794 213 P CA -0.256 62.681 63.100 -0.272 0.000 1.088 213 P CB 0.113 31.733 31.700 -0.134 0.000 1.923 214 W N 3.287 124.556 121.300 -0.051 0.000 2.285 214 W HA -0.173 4.487 4.660 -0.000 0.000 0.333 214 W C 2.442 179.023 176.519 0.104 0.000 1.290 214 W CA 1.720 59.081 57.345 0.026 0.000 1.234 214 W CB -1.580 27.883 29.460 0.006 0.000 1.154 214 W HN 0.295 nan 8.180 nan 0.000 0.463 215 G N -0.347 108.638 108.800 0.309 0.000 3.094 215 G HA2 -0.086 3.874 3.960 -0.000 0.000 0.208 215 G HA3 -0.086 3.874 3.960 -0.000 0.000 0.208 215 G C 1.156 176.141 174.900 0.142 0.000 1.189 215 G CA 0.461 45.689 45.100 0.214 0.000 0.856 215 G HN 0.274 nan 8.290 nan 0.000 0.510 216 K N -0.056 120.410 120.400 0.110 0.000 2.502 216 K HA 0.212 4.532 4.320 -0.000 0.000 0.211 216 K C 0.944 177.543 176.600 -0.002 0.000 1.259 216 K CA -0.361 55.947 56.287 0.035 0.000 0.983 216 K CB 0.281 32.773 32.500 -0.013 0.000 1.054 216 K HN 0.391 nan 8.250 nan 0.000 0.572 217 I N -1.050 119.530 120.570 0.017 0.000 2.575 217 I HA 0.270 4.440 4.170 -0.000 0.000 0.285 217 I C 0.826 176.968 176.117 0.043 0.000 1.085 217 I CA -0.242 61.018 61.300 -0.067 0.000 1.403 217 I CB 1.768 39.717 38.000 -0.084 0.000 1.409 217 I HN -0.103 nan 8.210 nan 0.000 0.557 218 A N 4.495 127.288 122.820 -0.045 0.000 2.072 218 A HA 0.158 4.478 4.320 -0.000 0.000 0.216 218 A C 1.091 178.786 177.584 0.187 0.000 1.156 218 A CA 1.098 53.197 52.037 0.103 0.000 0.701 218 A CB -0.461 18.543 19.000 0.007 0.000 0.816 218 A HN 0.981 nan 8.150 nan 0.000 0.458 219 S N -2.972 112.671 115.700 -0.095 0.000 2.643 219 S HA 0.679 5.149 4.470 -0.000 0.000 0.270 219 S C -0.710 173.383 174.600 -0.846 0.000 1.166 219 S CA -0.203 57.759 58.200 -0.397 0.000 0.815 219 S CB 1.098 64.295 63.200 -0.004 0.000 1.139 219 S HN 1.235 nan 8.310 nan 0.000 0.472 220 A N 2.181 124.367 122.820 -1.057 0.000 2.253 220 A HA 0.702 5.021 4.320 -0.000 0.000 0.316 220 A C -2.139 174.791 177.584 -1.090 0.000 1.327 220 A CA -1.817 49.444 52.037 -1.292 0.000 0.917 220 A CB 0.071 18.333 19.000 -1.229 0.000 1.162 220 A HN 0.650 nan 8.150 nan 0.000 0.535 221 P HA 0.248 nan 4.420 nan 0.000 0.235 221 P C -1.108 176.007 177.300 -0.307 0.000 1.725 221 P CA 0.284 62.914 63.100 -0.783 0.000 0.894 221 P CB -1.015 30.046 31.700 -1.065 0.000 1.704 222 F N -2.756 117.178 119.950 -0.027 0.000 2.713 222 F HA 0.454 4.981 4.527 -0.000 0.000 0.311 222 F C 0.266 176.076 175.800 0.018 0.000 1.141 222 F CA -1.186 56.849 58.000 0.059 0.000 0.939 222 F CB 0.252 39.380 39.000 0.214 0.000 1.325 222 F HN -0.373 nan 8.300 nan 0.000 0.453 223 D N 0.296 120.853 120.400 0.262 0.000 2.388 223 D HA 0.211 4.851 4.640 -0.000 0.000 0.208 223 D C -0.242 176.152 176.300 0.155 0.000 1.035 223 D CA 0.993 55.093 54.000 0.166 0.000 0.875 223 D CB 1.752 42.614 40.800 0.103 0.000 0.984 223 D HN 0.173 nan 8.370 nan 0.000 0.508 224 V N 1.774 121.746 119.914 0.097 0.000 2.760 224 V HA 0.371 4.491 4.120 -0.000 0.000 0.309 224 V C -0.469 175.592 176.094 -0.056 0.000 1.077 224 V CA -0.739 61.536 62.300 -0.041 0.000 0.910 224 V CB 2.991 34.597 31.823 -0.362 0.000 1.008 224 V HN -0.072 nan 8.190 nan 0.000 0.424 225 I N 3.768 124.330 120.570 -0.013 0.000 2.339 225 I HA 0.425 4.595 4.170 -0.000 0.000 0.290 225 I C -0.463 175.626 176.117 -0.046 0.000 0.994 225 I CA -0.834 60.458 61.300 -0.014 0.000 1.191 225 I CB 1.947 39.999 38.000 0.087 0.000 1.343 225 I HN 0.270 nan 8.210 nan 0.000 0.458 226 V N 7.704 127.583 119.914 -0.058 0.000 2.406 226 V HA 0.338 4.457 4.120 -0.000 0.000 0.272 226 V C 0.251 176.304 176.094 -0.069 0.000 1.043 226 V CA -0.263 62.011 62.300 -0.043 0.000 0.915 226 V CB 1.281 33.094 31.823 -0.017 0.000 0.988 226 V HN 0.465 nan 8.190 nan 0.000 0.466 227 I N 5.543 126.079 120.570 -0.057 0.000 2.339 227 I HA 0.407 4.577 4.170 -0.000 0.000 0.290 227 I C 0.023 176.108 176.117 -0.054 0.000 0.994 227 I CA -0.540 60.699 61.300 -0.102 0.000 1.191 227 I CB 1.399 39.350 38.000 -0.081 0.000 1.343 227 I HN 0.508 nan 8.210 nan 0.000 0.458 228 K N 7.811 128.153 120.400 -0.096 0.000 2.404 228 K HA 0.312 4.632 4.320 -0.000 0.000 0.257 228 K C -1.994 174.562 176.600 -0.073 0.000 1.026 228 K CA -1.458 54.798 56.287 -0.051 0.000 0.951 228 K CB 1.456 33.901 32.500 -0.092 0.000 1.203 228 K HN 0.213 nan 8.250 nan 0.000 0.446 229 P HA -0.253 nan 4.420 nan 0.000 0.218 229 P C 0.795 178.120 177.300 0.041 0.000 1.146 229 P CA 1.019 64.159 63.100 0.066 0.000 0.813 229 P CB 0.273 32.086 31.700 0.189 0.000 0.778 230 A N 0.130 122.953 122.820 0.005 0.000 2.015 230 A HA -0.156 4.164 4.320 -0.000 0.000 0.219 230 A C 1.785 179.287 177.584 -0.137 0.000 1.163 230 A CA 1.754 53.777 52.037 -0.024 0.000 0.646 230 A CB -0.665 18.334 19.000 -0.003 0.000 0.806 230 A HN 0.396 nan 8.150 nan 0.000 0.448 231 K N -2.992 117.269 120.400 -0.231 0.000 2.585 231 K HA 0.157 4.477 4.320 -0.000 0.000 0.210 231 K C -0.538 175.923 176.600 -0.232 0.000 1.294 231 K CA 0.021 56.167 56.287 -0.234 0.000 1.025 231 K CB 0.293 32.594 32.500 -0.332 0.000 1.076 231 K HN 0.072 nan 8.250 nan 0.000 0.613 232 T N 1.943 116.341 114.554 -0.259 0.000 2.875 232 T HA 0.096 4.446 4.350 -0.000 0.000 0.284 232 T C -0.923 173.572 174.700 -0.341 0.000 0.995 232 T CA -0.392 61.502 62.100 -0.342 0.000 1.060 232 T CB 1.584 70.219 68.868 -0.388 0.000 0.967 232 T HN 0.082 nan 8.240 nan 0.000 0.476 233 D N 3.100 123.285 120.400 -0.357 0.000 2.359 233 D HA 0.078 4.718 4.640 -0.000 0.000 0.250 233 D C 1.290 177.363 176.300 -0.378 0.000 1.264 233 D CA -0.224 53.556 54.000 -0.365 0.000 0.911 233 D CB 0.588 41.226 40.800 -0.270 0.000 1.056 233 D HN 0.194 nan 8.370 nan 0.000 0.499 234 V N 4.219 123.862 119.914 -0.451 0.000 2.231 234 V HA -0.284 3.835 4.120 -0.000 0.000 0.248 234 V C 1.918 177.870 176.094 -0.237 0.000 1.054 234 V CA 1.775 63.880 62.300 -0.325 0.000 1.015 234 V CB -0.363 31.268 31.823 -0.320 0.000 0.638 234 V HN 0.528 nan 8.190 nan 0.000 0.444 235 D N -0.190 120.060 120.400 -0.250 0.000 2.133 235 D HA -0.212 4.428 4.640 -0.000 0.000 0.195 235 D C 2.153 178.359 176.300 -0.156 0.000 0.997 235 D CA 1.715 55.626 54.000 -0.147 0.000 0.840 235 D CB -0.285 40.441 40.800 -0.124 0.000 0.947 235 D HN 0.481 nan 8.370 nan 0.000 0.452 236 K N 0.642 120.926 120.400 -0.194 0.000 2.057 236 K HA -0.102 4.218 4.320 -0.000 0.000 0.207 236 K C 2.029 178.497 176.600 -0.219 0.000 1.049 236 K CA 1.283 57.452 56.287 -0.196 0.000 0.931 236 K CB -0.025 32.355 32.500 -0.199 0.000 0.714 236 K HN 0.030 nan 8.250 nan 0.000 0.440 237 A N 0.692 123.383 122.820 -0.215 0.000 1.898 237 A HA -0.096 4.224 4.320 -0.000 0.000 0.216 237 A C 2.236 179.732 177.584 -0.146 0.000 1.181 237 A CA 1.549 53.478 52.037 -0.180 0.000 0.620 237 A CB -0.636 18.239 19.000 -0.209 0.000 0.819 237 A HN 0.173 nan 8.150 nan 0.000 0.442 238 V N -0.029 119.789 119.914 -0.160 0.000 2.332 238 V HA -0.274 3.846 4.120 -0.000 0.000 0.248 238 V C 3.050 179.033 176.094 -0.186 0.000 1.055 238 V CA 1.977 64.156 62.300 -0.201 0.000 1.038 238 V CB -1.243 30.448 31.823 -0.221 0.000 0.651 238 V HN 0.620 nan 8.190 nan 0.000 0.450 239 A N -0.588 122.143 122.820 -0.149 0.000 1.902 239 A HA -0.287 4.033 4.320 -0.000 0.000 0.217 239 A C 2.173 179.698 177.584 -0.098 0.000 1.181 239 A CA 1.963 53.927 52.037 -0.122 0.000 0.623 239 A CB -0.437 18.496 19.000 -0.112 0.000 0.818 239 A HN 0.657 nan 8.150 nan 0.000 0.443 240 Q N -1.391 118.353 119.800 -0.092 0.000 2.123 240 Q HA -0.139 4.201 4.340 -0.000 0.000 0.199 240 Q C 2.283 178.405 176.000 0.203 0.000 0.966 240 Q CA 1.306 57.139 55.803 0.050 0.000 0.845 240 Q CB -0.551 28.094 28.738 -0.156 0.000 0.907 240 Q HN 0.771 nan 8.270 nan 0.000 0.439 241 C N 1.088 120.442 119.300 0.089 0.000 2.440 241 C HA -0.129 4.330 4.460 -0.000 0.000 0.278 241 C C 2.456 177.480 174.990 0.057 0.000 1.295 241 C CA 0.939 60.024 59.018 0.113 0.000 1.738 241 C CB -0.536 27.210 27.740 0.010 0.000 1.987 241 C HN 0.483 nan 8.230 nan 0.000 0.492 242 Q N 0.221 119.995 119.800 -0.043 0.000 2.123 242 Q HA -0.170 4.170 4.340 -0.000 0.000 0.199 242 Q C 2.321 178.275 176.000 -0.076 0.000 0.966 242 Q CA 1.460 57.224 55.803 -0.066 0.000 0.845 242 Q CB -0.267 28.408 28.738 -0.105 0.000 0.907 242 Q HN 0.705 nan 8.270 nan 0.000 0.439 243 K N 0.200 120.514 120.400 -0.143 0.000 2.057 243 K HA -0.170 4.150 4.320 -0.000 0.000 0.207 243 K C 0.671 176.989 176.600 -0.471 0.000 1.049 243 K CA 1.290 57.354 56.287 -0.372 0.000 0.931 243 K CB 0.036 32.207 32.500 -0.549 0.000 0.714 243 K HN 0.244 nan 8.250 nan 0.000 0.440 244 W N 1.032 122.372 121.300 0.066 0.000 3.123 244 W HA 0.239 4.899 4.660 -0.000 0.000 0.383 244 W C -0.189 176.364 176.519 0.056 0.000 1.102 244 W CA -0.567 56.819 57.345 0.068 0.000 1.865 244 W CB -0.177 29.341 29.460 0.097 0.000 1.111 244 W HN 0.193 nan 8.180 nan 0.000 0.621 245 N N 1.461 120.265 118.700 0.172 0.000 2.688 245 N HA -0.211 4.529 4.740 -0.000 0.000 0.258 245 N C -0.612 174.991 175.510 0.156 0.000 1.016 245 N CA 0.723 53.849 53.050 0.127 0.000 0.747 245 N CB -1.155 37.394 38.487 0.103 0.000 0.895 245 N HN 0.204 nan 8.380 nan 0.000 0.543 246 L N -0.655 120.674 121.223 0.176 0.000 2.687 246 L HA 0.593 4.933 4.340 -0.000 0.000 0.252 246 L C 0.832 177.773 176.870 0.118 0.000 1.115 246 L CA -0.981 53.965 54.840 0.176 0.000 0.893 246 L CB 0.529 42.741 42.059 0.256 0.000 1.670 246 L HN 0.028 nan 8.230 nan 0.000 0.531 247 K N 1.019 121.483 120.400 0.108 0.000 2.395 247 K HA 0.687 5.007 4.320 -0.000 0.000 0.247 247 K C -1.297 175.337 176.600 0.056 0.000 0.973 247 K CA -0.646 55.689 56.287 0.079 0.000 0.828 247 K CB 2.540 35.094 32.500 0.090 0.000 1.272 247 K HN 0.372 nan 8.250 nan 0.000 0.439 248 L N -1.806 119.445 121.223 0.047 0.000 2.354 248 L HA 0.936 5.276 4.340 -0.000 0.000 0.264 248 L C -0.852 176.051 176.870 0.054 0.000 1.008 248 L CA -0.858 53.999 54.840 0.028 0.000 0.819 248 L CB 2.089 44.153 42.059 0.008 0.000 1.339 248 L HN 0.559 nan 8.230 nan 0.000 0.420 249 A N 2.099 124.946 122.820 0.045 0.000 2.343 249 A HA 0.827 5.147 4.320 -0.000 0.000 0.308 249 A C -1.011 176.617 177.584 0.074 0.000 1.092 249 A CA -0.640 51.455 52.037 0.095 0.000 0.751 249 A CB 1.611 20.712 19.000 0.167 0.000 1.203 249 A HN 0.659 nan 8.150 nan 0.000 0.452 250 V N 2.551 122.516 119.914 0.085 0.000 2.427 250 V HA 0.728 4.848 4.120 -0.000 0.000 0.286 250 V C 0.612 176.763 176.094 0.095 0.000 1.034 250 V CA 0.201 62.548 62.300 0.079 0.000 0.893 250 V CB 1.352 33.227 31.823 0.086 0.000 0.982 250 V HN 1.144 nan 8.190 nan 0.000 0.452 251 T N 0.912 115.523 114.554 0.095 0.000 2.901 251 T HA 0.675 5.025 4.350 -0.000 0.000 0.293 251 T C 0.120 174.903 174.700 0.139 0.000 1.084 251 T CA -0.125 62.042 62.100 0.112 0.000 1.008 251 T CB 1.960 70.889 68.868 0.102 0.000 1.170 251 T HN 0.756 nan 8.240 nan 0.000 0.509 252 S N 0.382 116.177 115.700 0.158 0.000 2.598 252 S HA 0.439 4.909 4.470 -0.000 0.000 0.267 252 S C -0.469 174.289 174.600 0.263 0.000 1.189 252 S CA -0.577 57.748 58.200 0.208 0.000 1.010 252 S CB 0.095 63.419 63.200 0.207 0.000 1.084 252 S HN 0.846 nan 8.310 nan 0.000 0.541 253 Y N 0.256 120.618 120.300 0.103 0.000 2.658 253 Y HA 0.393 4.943 4.550 -0.000 0.000 0.273 253 Y C 0.164 176.123 175.900 0.099 0.000 0.992 253 Y CA -1.276 56.861 58.100 0.063 0.000 1.105 253 Y CB -0.858 37.690 38.460 0.147 0.000 1.188 253 Y HN 0.717 nan 8.280 nan 0.000 0.616 254 M N 1.800 121.439 119.600 0.064 0.000 2.169 254 M HA -0.281 4.199 4.480 -0.000 0.000 0.196 254 M C -0.823 175.702 176.300 0.376 0.000 0.355 254 M CA 1.335 56.742 55.300 0.180 0.000 0.396 254 M CB -1.377 31.194 32.600 -0.049 0.000 1.125 254 M HN 0.451 nan 8.290 nan 0.000 0.939 255 D N -1.853 118.691 120.400 0.240 0.000 2.627 255 D HA 0.356 4.995 4.640 -0.000 0.000 0.259 255 D C 0.194 176.492 176.300 -0.003 0.000 1.164 255 D CA -0.519 53.495 54.000 0.023 0.000 1.087 255 D CB 0.193 41.162 40.800 0.281 0.000 1.217 255 D HN 0.323 nan 8.370 nan 0.000 0.630 256 H N -0.178 118.834 119.070 -0.098 0.000 2.771 256 H HA 0.085 4.641 4.556 -0.000 0.000 0.364 256 H C -1.639 173.621 175.328 -0.113 0.000 1.133 256 H CA -0.991 54.907 56.048 -0.249 0.000 1.423 256 H CB 1.309 30.793 29.762 -0.464 0.000 1.425 256 H HN 0.012 nan 8.280 nan 0.000 0.606 257 P HA -0.185 nan 4.420 nan 0.000 0.217 257 P C 1.697 179.087 177.300 0.151 0.000 1.148 257 P CA 0.951 64.007 63.100 -0.072 0.000 0.828 257 P CB 0.268 31.838 31.700 -0.215 0.000 0.783 258 V N -0.302 119.720 119.914 0.179 0.000 2.343 258 V HA -0.199 3.920 4.120 -0.000 0.000 0.247 258 V C 2.548 178.836 176.094 0.323 0.000 1.051 258 V CA 2.548 64.980 62.300 0.220 0.000 1.036 258 V CB -1.806 30.036 31.823 0.032 0.000 0.654 258 V HN 0.190 nan 8.190 nan 0.000 0.451 259 G N -0.526 108.459 108.800 0.308 0.000 2.402 259 G HA2 -0.185 3.775 3.960 -0.000 0.000 0.216 259 G HA3 -0.185 3.775 3.960 -0.000 0.000 0.216 259 G C 1.682 176.779 174.900 0.328 0.000 1.162 259 G CA 1.120 46.424 45.100 0.341 0.000 0.777 259 G HN 0.367 nan 8.290 nan 0.000 0.539 260 V N 0.513 120.595 119.914 0.280 0.000 2.295 260 V HA -0.181 3.939 4.120 -0.000 0.000 0.246 260 V C 3.041 179.308 176.094 0.289 0.000 1.049 260 V CA 1.592 64.052 62.300 0.266 0.000 1.024 260 V CB -0.420 31.545 31.823 0.237 0.000 0.648 260 V HN 0.245 nan 8.190 nan 0.000 0.447 261 V N -0.768 119.324 119.914 0.298 0.000 2.343 261 V HA -0.265 3.855 4.120 -0.000 0.000 0.247 261 V C 2.442 178.716 176.094 0.300 0.000 1.051 261 V CA 1.997 64.476 62.300 0.299 0.000 1.036 261 V CB -0.898 31.045 31.823 0.200 0.000 0.654 261 V HN 0.595 nan 8.190 nan 0.000 0.451 262 H N 0.252 119.475 119.070 0.255 0.000 2.352 262 H HA -0.137 4.419 4.556 -0.000 0.000 0.299 262 H C 2.357 177.811 175.328 0.211 0.000 1.097 262 H CA 1.890 58.061 56.048 0.205 0.000 1.311 262 H CB -0.372 29.501 29.762 0.186 0.000 1.377 262 H HN 0.453 nan 8.280 nan 0.000 0.504 263 A N 0.307 123.337 122.820 0.349 0.000 1.902 263 A HA -0.105 4.215 4.320 -0.000 0.000 0.217 263 A C 2.878 180.591 177.584 0.215 0.000 1.181 263 A CA 1.604 53.797 52.037 0.260 0.000 0.623 263 A CB -0.817 18.322 19.000 0.231 0.000 0.818 263 A HN 0.232 nan 8.150 nan 0.000 0.443 264 V N -0.002 120.048 119.914 0.226 0.000 2.407 264 V HA -0.171 3.949 4.120 -0.000 0.000 0.248 264 V C 2.799 178.923 176.094 0.050 0.000 1.055 264 V CA 1.850 64.224 62.300 0.123 0.000 1.049 264 V CB -1.423 30.491 31.823 0.152 0.000 0.662 264 V HN 0.619 nan 8.190 nan 0.000 0.455 265 G N -0.217 108.724 108.800 0.234 0.000 2.440 265 G HA2 -0.212 3.748 3.960 -0.000 0.000 0.218 265 G HA3 -0.212 3.748 3.960 -0.000 0.000 0.218 265 G C 1.671 176.652 174.900 0.135 0.000 1.154 265 G CA 1.266 46.499 45.100 0.222 0.000 0.767 265 G HN 0.388 nan 8.290 nan 0.000 0.552 266 V N 1.447 121.465 119.914 0.174 0.000 2.358 266 V HA -0.102 4.018 4.120 -0.000 0.000 0.246 266 V C 3.323 179.497 176.094 0.134 0.000 1.047 266 V CA 1.974 64.382 62.300 0.180 0.000 1.035 266 V CB -0.790 31.182 31.823 0.249 0.000 0.658 266 V HN 0.480 nan 8.190 nan 0.000 0.452 267 A N -0.427 122.456 122.820 0.104 0.000 1.902 267 A HA -0.252 4.068 4.320 -0.000 0.000 0.217 267 A C 2.225 179.833 177.584 0.041 0.000 1.181 267 A CA 2.293 54.376 52.037 0.076 0.000 0.623 267 A CB -0.490 18.547 19.000 0.062 0.000 0.818 267 A HN 0.513 nan 8.150 nan 0.000 0.443 268 M N -1.225 118.364 119.600 -0.019 0.000 2.229 268 M HA -0.129 4.351 4.480 -0.000 0.000 0.264 268 M C 2.162 178.458 176.300 -0.007 0.000 1.063 268 M CA 1.769 57.035 55.300 -0.056 0.000 1.114 268 M CB -0.318 32.173 32.600 -0.182 0.000 1.387 268 M HN 0.635 nan 8.290 nan 0.000 0.420 269 E N 1.154 121.371 120.200 0.028 0.000 2.047 269 E HA -0.155 4.195 4.350 -0.000 0.000 0.191 269 E C 1.994 178.620 176.600 0.043 0.000 0.987 269 E CA 0.961 57.383 56.400 0.036 0.000 0.799 269 E CB 0.028 29.768 29.700 0.067 0.000 0.752 269 E HN 0.473 nan 8.360 nan 0.000 0.449 270 L N 0.637 121.923 121.223 0.106 0.000 2.046 270 L HA -0.188 4.152 4.340 -0.000 0.000 0.208 270 L C 2.690 179.648 176.870 0.148 0.000 1.077 270 L CA 1.184 56.139 54.840 0.192 0.000 0.747 270 L CB -0.413 41.785 42.059 0.231 0.000 0.896 270 L HN 0.084 nan 8.230 nan 0.000 0.432 271 K N 0.793 121.248 120.400 0.091 0.000 2.026 271 K HA -0.249 4.071 4.320 -0.000 0.000 0.208 271 K C 1.684 178.299 176.600 0.024 0.000 1.048 271 K CA 2.011 58.340 56.287 0.069 0.000 0.929 271 K CB -0.398 32.130 32.500 0.046 0.000 0.713 271 K HN 0.229 nan 8.250 nan 0.000 0.439 272 D N -0.323 120.071 120.400 -0.010 0.000 2.178 272 D HA -0.124 4.516 4.640 -0.000 0.000 0.201 272 D C 1.365 177.606 176.300 -0.098 0.000 0.980 272 D CA 1.384 55.359 54.000 -0.042 0.000 0.842 272 D CB 0.212 40.987 40.800 -0.042 0.000 0.948 272 D HN 0.259 nan 8.370 nan 0.000 0.472 273 K N -1.276 119.016 120.400 -0.179 0.000 2.098 273 K HA -0.035 4.285 4.320 -0.000 0.000 0.203 273 K C 1.003 177.285 176.600 -0.530 0.000 1.051 273 K CA 0.740 56.769 56.287 -0.431 0.000 0.957 273 K CB 0.065 32.135 32.500 -0.717 0.000 0.738 273 K HN 0.262 nan 8.250 nan 0.000 0.447 274 Y N 0.213 120.528 120.300 0.026 0.000 2.467 274 Y HA 0.231 4.780 4.550 -0.000 0.000 0.250 274 Y C 1.450 177.368 175.900 0.031 0.000 1.155 274 Y CA -0.129 57.988 58.100 0.028 0.000 1.249 274 Y CB 0.123 38.602 38.460 0.032 0.000 1.146 274 Y HN 0.199 nan 8.280 nan 0.000 0.524 275 G N 1.146 110.012 108.800 0.110 0.000 2.700 275 G HA2 -0.457 3.502 3.960 -0.000 0.000 0.350 275 G HA3 -0.457 3.502 3.960 -0.000 0.000 0.350 275 G C 1.168 176.129 174.900 0.102 0.000 1.250 275 G CA 1.217 46.368 45.100 0.085 0.000 0.978 275 G HN 0.344 nan 8.290 nan 0.000 0.551 276 D N 0.469 120.922 120.400 0.088 0.000 2.315 276 D HA -0.098 4.542 4.640 -0.000 0.000 0.211 276 D C 2.278 178.636 176.300 0.096 0.000 0.977 276 D CA 1.341 55.391 54.000 0.084 0.000 0.894 276 D CB -0.120 40.722 40.800 0.072 0.000 0.910 276 D HN 0.423 nan 8.370 nan 0.000 0.490 277 M N 0.281 119.951 119.600 0.118 0.000 2.394 277 M HA -0.068 4.412 4.480 -0.000 0.000 0.264 277 M C -0.047 176.313 176.300 0.100 0.000 1.073 277 M CA 0.756 56.118 55.300 0.104 0.000 1.111 277 M CB 0.403 33.064 32.600 0.101 0.000 1.401 277 M HN -0.235 nan 8.290 nan 0.000 0.448 278 I N 2.318 122.959 120.570 0.118 0.000 2.331 278 I HA 0.257 4.427 4.170 -0.000 0.000 0.292 278 I C -0.037 176.141 176.117 0.102 0.000 0.998 278 I CA -0.504 60.861 61.300 0.110 0.000 1.267 278 I CB 0.319 38.392 38.000 0.122 0.000 1.386 278 I HN 0.180 nan 8.210 nan 0.000 0.476 279 L N 4.288 125.577 121.223 0.110 0.000 2.472 279 L HA 0.384 4.724 4.340 -0.000 0.000 0.256 279 L C 0.983 177.916 176.870 0.105 0.000 1.111 279 L CA -0.909 54.004 54.840 0.121 0.000 0.800 279 L CB 0.423 42.590 42.059 0.180 0.000 1.286 279 L HN 0.496 nan 8.230 nan 0.000 0.479 280 E N 0.021 120.277 120.200 0.093 0.000 2.436 280 E HA 0.063 4.412 4.350 -0.000 0.000 0.262 280 E C -0.588 176.062 176.600 0.084 0.000 1.063 280 E CA -0.120 56.318 56.400 0.064 0.000 0.944 280 E CB 0.766 30.488 29.700 0.035 0.000 0.950 280 E HN 0.444 nan 8.360 nan 0.000 0.444 281 S N -0.099 115.641 115.700 0.066 0.000 2.713 281 S HA 0.532 5.002 4.470 -0.000 0.000 0.277 281 S C 0.345 174.996 174.600 0.085 0.000 1.168 281 S CA -0.445 57.804 58.200 0.082 0.000 0.994 281 S CB 1.516 64.760 63.200 0.073 0.000 1.054 281 S HN 0.646 nan 8.310 nan 0.000 0.555 282 G N -0.446 108.411 108.800 0.095 0.000 4.729 282 G HA2 0.369 4.329 3.960 -0.000 0.000 0.258 282 G HA3 0.369 4.329 3.960 -0.000 0.000 0.258 282 G C -0.016 174.944 174.900 0.100 0.000 1.188 282 G CA -0.308 44.845 45.100 0.088 0.000 0.866 282 G HN 0.697 nan 8.290 nan 0.000 0.562 283 C N -0.068 119.304 119.300 0.120 0.000 3.065 283 C HA 0.255 4.715 4.460 -0.000 0.000 0.285 283 C C 0.981 176.085 174.990 0.189 0.000 1.257 283 C CA -0.480 58.630 59.018 0.152 0.000 1.691 283 C CB -0.598 27.237 27.740 0.159 0.000 2.089 283 C HN 0.439 nan 8.230 nan 0.000 0.630 284 L N 3.258 124.594 121.223 0.189 0.000 2.382 284 L HA 0.164 4.504 4.340 -0.000 0.000 0.259 284 L C 1.410 178.404 176.870 0.207 0.000 1.291 284 L CA 0.917 55.916 54.840 0.264 0.000 1.176 284 L CB -0.552 41.663 42.059 0.260 0.000 1.373 284 L HN 0.428 nan 8.230 nan 0.000 0.426 285 T N -4.004 110.693 114.554 0.238 0.000 3.091 285 T HA 0.072 4.422 4.350 -0.000 0.000 0.277 285 T C 1.623 176.419 174.700 0.159 0.000 0.996 285 T CA 0.172 62.346 62.100 0.124 0.000 0.897 285 T CB -0.340 68.589 68.868 0.102 0.000 1.109 285 T HN 0.564 nan 8.240 nan 0.000 0.534 286 H N 2.198 121.347 119.070 0.131 0.000 2.491 286 H HA 0.116 4.672 4.556 -0.000 0.000 0.290 286 H C 1.575 176.980 175.328 0.129 0.000 1.050 286 H CA 0.706 56.844 56.048 0.151 0.000 1.309 286 H CB -0.328 29.517 29.762 0.138 0.000 1.392 286 H HN 0.367 nan 8.280 nan 0.000 0.554 287 R N 0.495 120.749 120.500 -0.409 0.000 2.323 287 R HA 0.177 4.517 4.340 -0.000 0.000 0.198 287 R C 2.021 178.227 176.300 -0.156 0.000 0.988 287 R CA 0.049 55.984 56.100 -0.275 0.000 1.041 287 R CB 0.147 30.269 30.300 -0.297 0.000 0.926 287 R HN 0.295 nan 8.270 nan 0.000 0.476 288 L N -0.327 120.786 121.223 -0.184 0.000 2.395 288 L HA -0.000 4.340 4.340 -0.000 0.000 0.218 288 L C 0.019 176.577 176.870 -0.520 0.000 1.130 288 L CA 0.724 55.347 54.840 -0.361 0.000 0.826 288 L CB 0.018 41.785 42.059 -0.487 0.000 0.941 288 L HN 0.096 nan 8.230 nan 0.000 0.451 289 Y N -1.193 119.110 120.300 0.006 0.000 2.562 289 Y HA 0.350 4.900 4.550 -0.000 0.000 0.343 289 Y C 0.252 176.159 175.900 0.012 0.000 1.025 289 Y CA -1.279 56.832 58.100 0.019 0.000 1.082 289 Y CB 0.905 39.377 38.460 0.021 0.000 1.264 289 Y HN -0.123 nan 8.280 nan 0.000 0.478 290 Q N 2.104 122.021 119.800 0.194 0.000 2.364 290 Q HA 0.138 4.478 4.340 -0.000 0.000 0.267 290 Q C 0.013 176.078 176.000 0.109 0.000 0.999 290 Q CA -0.253 55.618 55.803 0.114 0.000 0.886 290 Q CB 0.822 29.617 28.738 0.094 0.000 1.243 290 Q HN 0.626 nan 8.270 nan 0.000 0.415 291 M N 3.888 123.538 119.600 0.084 0.000 2.240 291 M HA -0.098 4.381 4.480 -0.000 0.000 0.346 291 M C -0.557 175.782 176.300 0.064 0.000 1.236 291 M CA 0.819 56.166 55.300 0.078 0.000 0.986 291 M CB 0.313 32.955 32.600 0.070 0.000 1.786 291 M HN 0.712 nan 8.290 nan 0.000 0.457 292 D N 2.827 123.260 120.400 0.056 0.000 2.566 292 D HA 0.254 4.894 4.640 -0.000 0.000 0.254 292 D C 0.364 176.702 176.300 0.063 0.000 1.090 292 D CA -0.050 53.982 54.000 0.053 0.000 1.034 292 D CB 0.870 41.684 40.800 0.023 0.000 1.434 292 D HN 0.690 nan 8.370 nan 0.000 0.509 293 S N -0.190 115.547 115.700 0.061 0.000 2.387 293 S HA -0.197 4.273 4.470 -0.000 0.000 0.230 293 S C 1.862 176.423 174.600 -0.065 0.000 1.035 293 S CA 0.867 59.054 58.200 -0.022 0.000 1.014 293 S CB -0.855 62.285 63.200 -0.099 0.000 0.836 293 S HN 0.497 nan 8.310 nan 0.000 0.466 294 F N 2.419 122.297 119.950 -0.119 0.000 2.098 294 F HA 0.175 4.702 4.527 -0.000 0.000 0.294 294 F C 2.980 178.768 175.800 -0.021 0.000 1.107 294 F CA 0.803 58.671 58.000 -0.221 0.000 1.234 294 F CB -0.899 37.757 39.000 -0.573 0.000 1.002 294 F HN 0.289 nan 8.300 nan 0.000 0.472 295 A N 0.159 123.060 122.820 0.136 0.000 1.978 295 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 295 A C 2.319 180.015 177.584 0.186 0.000 1.170 295 A CA 1.629 53.771 52.037 0.175 0.000 0.636 295 A CB -1.288 17.808 19.000 0.160 0.000 0.810 295 A HN 0.331 nan 8.150 nan 0.000 0.448 296 A N -0.350 122.550 122.820 0.133 0.000 2.076 296 A HA -0.155 4.164 4.320 -0.000 0.000 0.220 296 A C 1.748 179.395 177.584 0.104 0.000 1.160 296 A CA 1.527 53.626 52.037 0.102 0.000 0.653 296 A CB -0.374 18.660 19.000 0.058 0.000 0.801 296 A HN 0.657 nan 8.150 nan 0.000 0.455 297 E N -0.854 119.434 120.200 0.146 0.000 2.479 297 E HA 0.217 4.567 4.350 -0.000 0.000 0.193 297 E C -0.463 176.188 176.600 0.085 0.000 1.049 297 E CA -0.272 56.197 56.400 0.115 0.000 0.870 297 E CB 0.099 29.886 29.700 0.145 0.000 0.944 297 E HN 0.537 nan 8.360 nan 0.000 0.492 298 L N 0.691 121.985 121.223 0.118 0.000 2.322 298 L HA 0.350 4.689 4.340 -0.000 0.000 0.279 298 L C 0.085 176.994 176.870 0.064 0.000 1.036 298 L CA -0.462 54.402 54.840 0.040 0.000 0.807 298 L CB 1.782 43.806 42.059 -0.059 0.000 1.226 298 L HN -0.126 nan 8.230 nan 0.000 0.433 299 S N -0.070 115.658 115.700 0.047 0.000 2.595 299 S HA 0.754 5.224 4.470 -0.000 0.000 0.281 299 S C -0.480 174.191 174.600 0.118 0.000 1.117 299 S CA -0.714 57.542 58.200 0.093 0.000 0.873 299 S CB 2.351 65.584 63.200 0.056 0.000 1.108 299 S HN 0.736 nan 8.310 nan 0.000 0.477 300 T N -0.328 114.319 114.554 0.155 0.000 2.901 300 T HA 0.676 5.026 4.350 -0.000 0.000 0.293 300 T C -1.481 173.304 174.700 0.141 0.000 1.084 300 T CA -0.783 61.420 62.100 0.173 0.000 1.008 300 T CB 1.910 70.918 68.868 0.234 0.000 1.170 300 T HN 0.379 nan 8.240 nan 0.000 0.509 301 Q N 1.005 120.894 119.800 0.149 0.000 2.695 301 Q HA 0.464 4.803 4.340 -0.000 0.000 0.246 301 Q C 0.703 176.769 176.000 0.109 0.000 0.961 301 Q CA 0.505 56.387 55.803 0.131 0.000 0.708 301 Q CB 0.500 29.318 28.738 0.133 0.000 1.282 301 Q HN 1.436 nan 8.270 nan 0.000 0.482 302 G N 5.661 114.493 108.800 0.052 0.000 2.591 302 G HA2 -0.286 3.674 3.960 -0.000 0.000 0.298 302 G HA3 -0.286 3.674 3.960 -0.000 0.000 0.298 302 G C -1.625 173.033 174.900 -0.404 0.000 1.195 302 G CA 0.276 45.313 45.100 -0.104 0.000 0.989 302 G HN 0.556 nan 8.290 nan 0.000 0.551 303 P HA 0.148 nan 4.420 nan 0.000 0.245 303 P C -0.282 176.702 177.300 -0.527 0.000 1.212 303 P CA 0.764 63.257 63.100 -1.011 0.000 0.774 303 P CB -0.016 30.977 31.700 -1.177 0.000 0.999 304 Y N 0.219 120.436 120.300 -0.138 0.000 2.342 304 Y HA 0.393 4.943 4.550 -0.000 0.000 0.334 304 Y C 0.675 176.595 175.900 0.034 0.000 1.067 304 Y CA -1.353 56.720 58.100 -0.045 0.000 1.128 304 Y CB 0.908 39.340 38.460 -0.046 0.000 1.200 304 Y HN -0.240 nan 8.280 nan 0.000 0.464 305 L N 4.677 126.047 121.223 0.245 0.000 2.265 305 L HA 0.455 4.795 4.340 -0.000 0.000 0.288 305 L C -0.936 176.104 176.870 0.284 0.000 1.058 305 L CA -0.201 54.781 54.840 0.236 0.000 0.809 305 L CB 0.076 42.288 42.059 0.254 0.000 1.179 305 L HN 0.544 nan 8.230 nan 0.000 0.429 306 L N 3.979 125.325 121.223 0.204 0.000 2.439 306 L HA 0.353 4.693 4.340 -0.000 0.000 0.261 306 L C 0.547 177.487 176.870 0.117 0.000 1.153 306 L CA -0.697 54.235 54.840 0.153 0.000 0.808 306 L CB 0.440 42.535 42.059 0.060 0.000 1.126 306 L HN 0.605 nan 8.230 nan 0.000 0.460 307 K N 2.912 123.317 120.400 0.009 0.000 2.402 307 K HA 0.025 4.344 4.320 -0.000 0.000 0.285 307 K C -0.279 176.058 176.600 -0.438 0.000 1.054 307 K CA -0.459 55.579 56.287 -0.414 0.000 1.001 307 K CB 0.251 32.524 32.500 -0.378 0.000 0.946 307 K HN 0.607 nan 8.250 nan 0.000 0.473 308 N N 3.708 122.092 118.700 -0.527 0.000 2.483 308 N HA 0.078 4.818 4.740 -0.000 0.000 0.269 308 N C -0.800 174.507 175.510 -0.337 0.000 1.209 308 N CA -0.267 52.569 53.050 -0.356 0.000 0.969 308 N CB 0.688 38.940 38.487 -0.391 0.000 1.173 308 N HN 0.365 nan 8.380 nan 0.000 0.475 309 K N -0.092 120.167 120.400 -0.235 0.000 2.355 309 K HA 0.428 4.748 4.320 -0.000 0.000 0.270 309 K C 0.653 177.168 176.600 -0.141 0.000 1.003 309 K CA 0.358 56.547 56.287 -0.165 0.000 0.957 309 K CB 0.186 32.617 32.500 -0.115 0.000 0.939 309 K HN 0.913 nan 8.250 nan 0.000 0.482 310 G N 0.580 109.337 108.800 -0.072 0.000 2.362 310 G HA2 -0.128 3.831 3.960 -0.000 0.000 0.517 310 G HA3 -0.128 3.831 3.960 -0.000 0.000 0.517 310 G C -0.773 174.128 174.900 0.001 0.000 1.256 310 G CA -0.506 44.566 45.100 -0.045 0.000 1.027 310 G HN 0.690 nan 8.290 nan 0.000 0.491 311 T N -2.148 112.383 114.554 -0.038 0.000 2.924 311 T HA 0.918 5.268 4.350 -0.000 0.000 0.291 311 T C 1.330 175.936 174.700 -0.157 0.000 1.045 311 T CA 0.863 62.923 62.100 -0.067 0.000 1.015 311 T CB 1.501 70.346 68.868 -0.038 0.000 1.103 311 T HN 2.856 nan 8.240 nan 0.000 0.496 312 G N 0.650 109.321 108.800 -0.216 0.000 2.531 312 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.274 312 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.274 312 G C 0.905 175.497 174.900 -0.514 0.000 1.159 312 G CA 1.229 46.184 45.100 -0.242 0.000 0.969 312 G HN 2.047 nan 8.290 nan 0.000 0.554 313 V N -0.362 119.311 119.914 -0.401 0.000 3.623 313 V HA 0.548 4.668 4.120 -0.000 0.000 0.271 313 V C 1.826 177.607 176.094 -0.522 0.000 1.248 313 V CA 1.308 63.298 62.300 -0.518 0.000 1.156 313 V CB -0.831 30.776 31.823 -0.359 0.000 0.870 313 V HN 2.835 nan 8.190 nan 0.000 0.453 314 G N 0.458 109.019 108.800 -0.398 0.000 2.508 314 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.220 314 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.220 314 G C -0.180 174.607 174.900 -0.188 0.000 1.287 314 G CA -0.153 44.713 45.100 -0.390 0.000 0.916 314 G HN 0.999 nan 8.290 nan 0.000 0.574 315 F N -0.530 119.411 119.950 -0.015 0.000 3.100 315 F HA -0.226 4.301 4.527 -0.000 0.000 0.284 315 F C 1.474 177.225 175.800 -0.081 0.000 0.875 315 F CA 1.348 59.309 58.000 -0.065 0.000 1.039 315 F CB -2.372 36.664 39.000 0.060 0.000 1.111 315 F HN 0.595 nan 8.300 nan 0.000 0.575 316 D N 0.776 121.214 120.400 0.063 0.000 2.160 316 D HA -0.220 4.420 4.640 -0.000 0.000 0.189 316 D C 2.034 178.358 176.300 0.041 0.000 1.003 316 D CA 2.245 56.281 54.000 0.060 0.000 0.846 316 D CB -0.177 40.651 40.800 0.046 0.000 0.949 316 D HN 0.489 nan 8.370 nan 0.000 0.446 317 K N -0.095 120.311 120.400 0.010 0.000 2.057 317 K HA -0.037 4.283 4.320 -0.000 0.000 0.207 317 K C 2.315 178.890 176.600 -0.041 0.000 1.049 317 K CA 0.568 56.851 56.287 -0.007 0.000 0.931 317 K CB -0.184 32.303 32.500 -0.022 0.000 0.714 317 K HN 0.170 nan 8.250 nan 0.000 0.440 318 L N 0.849 122.009 121.223 -0.106 0.000 2.017 318 L HA -0.210 4.129 4.340 -0.000 0.000 0.208 318 L C 2.367 179.179 176.870 -0.097 0.000 1.073 318 L CA 1.243 55.945 54.840 -0.230 0.000 0.745 318 L CB -0.529 41.137 42.059 -0.654 0.000 0.894 318 L HN 0.179 nan 8.230 nan 0.000 0.432 319 L N -0.541 120.667 121.223 -0.026 0.000 2.056 319 L HA -0.183 4.157 4.340 -0.000 0.000 0.207 319 L C 2.467 179.425 176.870 0.148 0.000 1.078 319 L CA 1.246 56.089 54.840 0.005 0.000 0.749 319 L CB -0.512 41.213 42.059 -0.557 0.000 0.901 319 L HN 0.268 nan 8.230 nan 0.000 0.433 320 E N 0.220 120.480 120.200 0.100 0.000 2.268 320 E HA -0.159 4.191 4.350 -0.000 0.000 0.195 320 E C 2.140 178.817 176.600 0.130 0.000 0.995 320 E CA 0.929 57.432 56.400 0.171 0.000 0.836 320 E CB -0.095 29.680 29.700 0.124 0.000 0.763 320 E HN 0.495 nan 8.360 nan 0.000 0.491 321 A N 0.791 123.643 122.820 0.053 0.000 2.123 321 A HA 0.060 4.380 4.320 -0.000 0.000 0.214 321 A C 1.071 178.622 177.584 -0.055 0.000 1.152 321 A CA 0.140 52.175 52.037 -0.003 0.000 0.728 321 A CB -0.089 18.889 19.000 -0.037 0.000 0.814 321 A HN 0.049 nan 8.150 nan 0.000 0.464 322 L N 0.328 121.491 121.223 -0.100 0.000 2.418 322 L HA 0.229 4.569 4.340 -0.000 0.000 0.265 322 L C 0.120 176.702 176.870 -0.481 0.000 1.143 322 L CA -0.368 54.248 54.840 -0.373 0.000 0.809 322 L CB 1.048 42.667 42.059 -0.733 0.000 1.124 322 L HN -0.021 nan 8.230 nan 0.000 0.456 323 T N 0.707 114.928 114.554 -0.554 0.000 2.771 323 T HA 0.285 4.635 4.350 -0.000 0.000 0.291 323 T C -0.859 173.249 174.700 -0.988 0.000 0.954 323 T CA -0.176 61.608 62.100 -0.527 0.000 1.045 323 T CB 0.219 68.856 68.868 -0.384 0.000 0.917 323 T HN 0.255 nan 8.240 nan 0.000 0.484 324 W N 2.882 123.851 121.300 -0.553 0.000 2.520 324 W HA 0.528 5.188 4.660 -0.000 0.000 0.323 324 W C -0.830 175.269 176.519 -0.700 0.000 1.062 324 W CA -0.968 56.020 57.345 -0.595 0.000 1.215 324 W CB 0.679 30.007 29.460 -0.219 0.000 1.340 324 W HN 0.562 nan 8.180 nan 0.000 0.516 325 Y N 1.457 121.683 120.300 -0.123 0.000 2.330 325 Y HA 0.281 4.830 4.550 -0.000 0.000 0.336 325 Y C 0.639 176.568 175.900 0.048 0.000 1.036 325 Y CA -1.488 56.525 58.100 -0.145 0.000 1.125 325 Y CB 0.735 38.951 38.460 -0.406 0.000 1.194 325 Y HN 0.307 nan 8.280 nan 0.000 0.469 326 Q N 2.311 122.240 119.800 0.215 0.000 2.286 326 Q HA 0.036 4.376 4.340 -0.000 0.000 0.290 326 Q C 0.045 176.196 176.000 0.251 0.000 1.049 326 Q CA 0.054 55.965 55.803 0.180 0.000 0.923 326 Q CB 0.928 29.733 28.738 0.112 0.000 1.183 326 Q HN 0.746 nan 8.270 nan 0.000 0.383 327 L N 2.657 124.007 121.223 0.212 0.000 2.670 327 L HA 0.322 4.662 4.340 -0.000 0.000 0.177 327 L C -0.268 176.647 176.870 0.075 0.000 1.181 327 L CA 1.388 56.334 54.840 0.178 0.000 0.856 327 L CB 0.250 42.414 42.059 0.176 0.000 1.205 327 L HN 0.477 nan 8.230 nan 0.000 0.506 328 K N 0.000 120.424 120.400 0.039 0.000 2.780 328 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 328 K CA 0.000 56.290 56.287 0.005 0.000 0.838 328 K CB 0.000 32.495 32.500 -0.009 0.000 1.064 328 K HN 0.000 nan 8.250 nan 0.000 0.543