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 3k7e_1_C DATA FIRST_RESID 32 DATA SEQUENCE DPAEKYKMDH RRRGIALIFN HERFFWHLTL PERRGTCADR DNLTRRFSDL DATA SEQUENCE GFEVKCFNDL KAEELLLKIH EVSTVSHADA DCFVCVFLSH GEGNHIYAYD DATA SEQUENCE AKIEIQTLTG LFKGDKCHSL VGKPKIFIIQ XXXXXXXXXX XXXXXXXXXX DATA SEQUENCE XXXXXXXXXX XXXXXXXTLP AGADFLMCYS VAEGYYSHRE TVNGSWYIQD DATA SEQUENCE LCEMLGKYGS SLEFTELLTL VNRKVSQRRX XXXXXXXXXG KKQVPCFASM DATA SEQUENCE LTKKLHFFP 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 32 D HA 0.000 nan 4.640 nan 0.000 0.175 32 D C 0.000 176.298 176.300 -0.004 0.000 2.045 32 D CA 0.000 53.998 54.000 -0.003 0.000 0.868 32 D CB 0.000 40.797 40.800 -0.005 0.000 0.688 33 P HA 0.020 nan 4.420 nan 0.000 0.219 33 P C 1.029 178.336 177.300 0.012 0.000 1.146 33 P CA 1.270 64.374 63.100 0.006 0.000 0.808 33 P CB 0.131 31.838 31.700 0.010 0.000 0.779 34 A N -0.715 122.113 122.820 0.014 0.000 2.460 34 A HA 0.131 4.451 4.320 -0.000 0.000 0.258 34 A C 0.718 178.316 177.584 0.025 0.000 1.300 34 A CA -0.313 51.741 52.037 0.029 0.000 0.913 34 A CB -0.851 18.168 19.000 0.031 0.000 1.031 34 A HN 0.169 nan 8.150 nan 0.000 0.512 35 E N 1.404 121.603 120.200 -0.002 0.000 2.414 35 E HA 0.187 4.537 4.350 -0.000 0.000 0.263 35 E C -0.296 176.283 176.600 -0.035 0.000 1.000 35 E CA 0.513 56.899 56.400 -0.023 0.000 0.914 35 E CB 0.341 30.010 29.700 -0.052 0.000 0.948 35 E HN 0.368 nan 8.360 nan 0.000 0.444 36 K N 3.106 123.496 120.400 -0.017 0.000 2.328 36 K HA 0.244 4.564 4.320 -0.000 0.000 0.246 36 K C -1.124 175.459 176.600 -0.029 0.000 0.955 36 K CA -0.956 55.338 56.287 0.012 0.000 0.817 36 K CB 1.090 33.672 32.500 0.137 0.000 1.208 36 K HN 0.413 nan 8.250 nan 0.000 0.432 37 Y N 1.439 121.758 120.300 0.031 0.000 2.683 37 Y HA -0.003 4.547 4.550 -0.000 0.000 0.340 37 Y C 1.123 177.053 175.900 0.050 0.000 1.245 37 Y CA 0.506 58.620 58.100 0.024 0.000 1.485 37 Y CB 0.201 38.648 38.460 -0.022 0.000 1.328 37 Y HN 0.528 nan 8.280 nan 0.000 0.603 38 K N 4.231 124.781 120.400 0.250 0.000 2.284 38 K HA 0.319 4.639 4.320 -0.000 0.000 0.287 38 K C 0.114 176.871 176.600 0.263 0.000 1.081 38 K CA -0.501 55.912 56.287 0.210 0.000 0.910 38 K CB -0.008 32.599 32.500 0.179 0.000 1.088 38 K HN 0.697 nan 8.250 nan 0.000 0.478 39 M N 1.804 121.528 119.600 0.208 0.000 2.431 39 M HA 0.037 4.517 4.480 -0.000 0.000 0.237 39 M C -0.092 176.346 176.300 0.230 0.000 1.130 39 M CA 0.048 55.463 55.300 0.191 0.000 1.002 39 M CB -0.148 32.522 32.600 0.117 0.000 1.524 39 M HN 0.829 nan 8.290 nan 0.000 0.482 40 D N -0.017 120.511 120.400 0.212 0.000 2.845 40 D HA 0.184 4.824 4.640 -0.000 0.000 0.235 40 D C -0.249 176.070 176.300 0.033 0.000 1.158 40 D CA 0.004 54.065 54.000 0.102 0.000 0.990 40 D CB -0.474 40.341 40.800 0.026 0.000 1.094 40 D HN 0.182 nan 8.370 nan 0.000 0.486 41 H N -0.606 118.477 119.070 0.023 0.000 2.676 41 H HA 0.415 4.971 4.556 -0.000 0.000 0.352 41 H C 1.279 176.611 175.328 0.007 0.000 1.193 41 H CA -0.983 55.076 56.048 0.018 0.000 1.243 41 H CB 1.514 31.290 29.762 0.022 0.000 1.751 41 H HN 0.019 nan 8.280 nan 0.000 0.567 42 R N 0.331 120.907 120.500 0.126 0.000 2.083 42 R HA -0.007 4.333 4.340 -0.000 0.000 0.237 42 R C -0.234 176.096 176.300 0.050 0.000 1.137 42 R CA 1.505 57.643 56.100 0.064 0.000 0.951 42 R CB 0.239 30.569 30.300 0.050 0.000 0.851 42 R HN 0.485 nan 8.270 nan 0.000 0.434 43 R N -0.513 120.022 120.500 0.059 0.000 2.637 43 R HA 0.227 4.567 4.340 -0.000 0.000 0.291 43 R C 0.466 176.746 176.300 -0.033 0.000 0.963 43 R CA -0.682 55.421 56.100 0.006 0.000 0.901 43 R CB 1.519 31.824 30.300 0.009 0.000 1.160 43 R HN 0.077 nan 8.270 nan 0.000 0.457 44 R N 1.072 121.493 120.500 -0.132 0.000 2.070 44 R HA -0.016 4.324 4.340 -0.000 0.000 0.233 44 R C 0.457 176.597 176.300 -0.267 0.000 1.137 44 R CA 1.957 57.887 56.100 -0.283 0.000 0.945 44 R CB -0.003 29.936 30.300 -0.601 0.000 0.845 44 R HN 0.849 nan 8.270 nan 0.000 0.430 45 G N -1.502 107.183 108.800 -0.191 0.000 2.369 45 G HA2 0.097 4.057 3.960 -0.000 0.000 0.293 45 G HA3 0.097 4.057 3.960 -0.000 0.000 0.293 45 G C -1.400 173.605 174.900 0.176 0.000 1.301 45 G CA -0.574 44.548 45.100 0.036 0.000 0.913 45 G HN 0.107 nan 8.290 nan 0.000 0.540 46 I N 1.553 122.268 120.570 0.242 0.000 2.325 46 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 46 I C 0.850 176.883 176.117 -0.139 0.000 1.019 46 I CA -0.469 60.922 61.300 0.151 0.000 1.302 46 I CB 1.557 39.717 38.000 0.266 0.000 1.401 46 I HN 0.754 nan 8.210 nan 0.000 0.485 47 A N 7.789 130.470 122.820 -0.232 0.000 2.260 47 A HA 0.526 4.846 4.320 -0.000 0.000 0.312 47 A C -0.714 176.520 177.584 -0.584 0.000 1.321 47 A CA -0.413 51.158 52.037 -0.776 0.000 0.928 47 A CB 0.426 18.814 19.000 -1.021 0.000 1.158 47 A HN 0.585 nan 8.150 nan 0.000 0.542 48 L N 4.539 125.348 121.223 -0.690 0.000 2.282 48 L HA 0.605 4.945 4.340 -0.000 0.000 0.288 48 L C -0.689 175.903 176.870 -0.463 0.000 1.033 48 L CA -0.233 54.347 54.840 -0.433 0.000 0.807 48 L CB 0.686 42.603 42.059 -0.237 0.000 1.209 48 L HN 0.568 nan 8.230 nan 0.000 0.423 49 I N 6.182 126.494 120.570 -0.430 0.000 2.359 49 I HA 0.223 4.393 4.170 -0.000 0.000 0.284 49 I C -0.983 174.866 176.117 -0.447 0.000 1.018 49 I CA -0.434 60.640 61.300 -0.376 0.000 1.173 49 I CB 0.911 38.724 38.000 -0.313 0.000 1.326 49 I HN 0.555 nan 8.210 nan 0.000 0.462 50 F N 6.770 126.447 119.950 -0.455 0.000 2.410 50 F HA 0.376 4.903 4.527 -0.000 0.000 0.349 50 F C 0.039 175.592 175.800 -0.412 0.000 1.117 50 F CA -0.370 57.358 58.000 -0.453 0.000 1.104 50 F CB 0.867 39.753 39.000 -0.191 0.000 1.122 50 F HN 0.375 nan 8.300 nan 0.000 0.483 51 N N 4.142 122.306 118.700 -0.893 0.000 2.457 51 N HA 0.094 4.834 4.740 -0.000 0.000 0.250 51 N C -1.168 173.936 175.510 -0.676 0.000 0.982 51 N CA -0.450 52.218 53.050 -0.636 0.000 0.941 51 N CB 0.355 38.585 38.487 -0.428 0.000 1.120 51 N HN 0.636 nan 8.380 nan 0.000 0.505 52 H N 3.452 122.182 119.070 -0.566 0.000 2.911 52 H HA 0.119 4.675 4.556 -0.000 0.000 0.273 52 H C -0.188 175.118 175.328 -0.036 0.000 1.157 52 H CA -0.002 55.889 56.048 -0.261 0.000 1.402 52 H CB 0.721 30.330 29.762 -0.255 0.000 1.463 52 H HN 0.689 nan 8.280 nan 0.000 0.475 53 E N 4.341 124.403 120.200 -0.230 0.000 2.367 53 E HA -0.007 4.343 4.350 -0.000 0.000 0.204 53 E C 0.694 177.179 176.600 -0.192 0.000 0.840 53 E CA -0.015 56.305 56.400 -0.134 0.000 1.051 53 E CB 0.655 30.289 29.700 -0.109 0.000 1.051 53 E HN 0.701 nan 8.360 nan 0.000 0.509 54 R N 0.500 120.817 120.500 -0.306 0.000 2.694 54 R HA 0.075 4.415 4.340 -0.000 0.000 0.268 54 R C -0.338 175.680 176.300 -0.472 0.000 1.061 54 R CA -0.052 55.749 56.100 -0.497 0.000 1.133 54 R CB 0.099 29.975 30.300 -0.708 0.000 1.020 54 R HN -0.126 nan 8.270 nan 0.000 0.475 55 F N -2.100 117.569 119.950 -0.468 0.000 2.840 55 F HA -0.212 4.315 4.527 -0.000 0.000 0.310 55 F C -0.465 174.831 175.800 -0.839 0.000 0.688 55 F CA 0.235 57.863 58.000 -0.621 0.000 1.286 55 F CB -2.358 36.674 39.000 0.052 0.000 1.612 55 F HN 0.578 nan 8.300 nan 0.000 0.335 56 F N 1.592 120.983 119.950 -0.932 0.000 2.361 56 F HA 0.554 5.081 4.527 -0.000 0.000 0.364 56 F C -0.116 175.211 175.800 -0.788 0.000 1.120 56 F CA -1.311 56.135 58.000 -0.925 0.000 1.102 56 F CB 0.453 38.898 39.000 -0.926 0.000 1.183 56 F HN -0.002 nan 8.300 nan 0.000 0.476 57 W N 6.865 127.929 121.300 -0.394 0.000 2.478 57 W HA 0.606 5.266 4.660 0.000 0.000 0.318 57 W C -0.029 176.287 176.519 -0.339 0.000 1.062 57 W CA -0.388 56.811 57.345 -0.244 0.000 1.210 57 W CB 0.769 30.155 29.460 -0.124 0.000 1.325 57 W HN 0.588 nan 8.180 nan 0.000 0.496 58 H N 0.510 119.478 119.070 -0.171 0.000 3.002 58 H HA 0.013 4.569 4.556 -0.000 0.000 0.203 58 H C -1.832 173.389 175.328 -0.179 0.000 1.207 58 H CA -0.709 55.167 56.048 -0.286 0.000 1.022 58 H CB -0.079 29.239 29.762 -0.739 0.000 1.786 58 H HN 0.625 nan 8.280 nan 0.000 0.330 59 L N 2.301 123.407 121.223 -0.195 0.000 5.492 59 L HA -0.001 4.339 4.340 -0.000 0.000 0.237 59 L C 0.135 176.938 176.870 -0.112 0.000 1.201 59 L CA 0.670 55.498 54.840 -0.020 0.000 0.982 59 L CB -0.110 41.961 42.059 0.020 0.000 1.589 59 L HN 0.833 nan 8.230 nan 0.000 0.416 60 T N 0.125 114.599 114.554 -0.133 0.000 2.795 60 T HA 0.172 4.522 4.350 -0.000 0.000 0.314 60 T C 1.498 176.177 174.700 -0.035 0.000 1.069 60 T CA -0.372 61.667 62.100 -0.101 0.000 1.071 60 T CB 0.801 69.628 68.868 -0.067 0.000 0.988 60 T HN 0.496 nan 8.240 nan 0.000 0.543 61 L N 1.468 122.674 121.223 -0.029 0.000 2.021 61 L HA -0.043 4.297 4.340 -0.000 0.000 0.215 61 L C -0.483 176.391 176.870 0.008 0.000 1.074 61 L CA 2.461 57.296 54.840 -0.009 0.000 0.760 61 L CB -2.157 39.897 42.059 -0.008 0.000 0.889 61 L HN 0.601 nan 8.230 nan 0.000 0.433 62 P HA -0.158 nan 4.420 nan 0.000 0.214 62 P C 1.512 178.840 177.300 0.047 0.000 1.163 62 P CA 1.266 64.384 63.100 0.030 0.000 0.883 62 P CB -0.022 31.699 31.700 0.035 0.000 0.788 63 E N -0.589 119.648 120.200 0.061 0.000 2.038 63 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 63 E C 2.413 179.072 176.600 0.099 0.000 1.000 63 E CA 1.829 58.287 56.400 0.096 0.000 0.803 63 E CB -0.803 28.930 29.700 0.054 0.000 0.750 63 E HN 0.127 nan 8.360 nan 0.000 0.448 64 R N 1.743 122.268 120.500 0.042 0.000 2.091 64 R HA -0.104 4.236 4.340 -0.000 0.000 0.238 64 R C 2.207 178.529 176.300 0.037 0.000 1.136 64 R CA 1.749 57.873 56.100 0.039 0.000 0.959 64 R CB -1.009 29.297 30.300 0.010 0.000 0.856 64 R HN 0.061 nan 8.270 nan 0.000 0.437 65 R N -0.682 119.834 120.500 0.027 0.000 2.127 65 R HA 0.036 4.376 4.340 -0.000 0.000 0.217 65 R C 2.688 178.997 176.300 0.015 0.000 1.074 65 R CA 1.168 57.278 56.100 0.016 0.000 0.991 65 R CB -0.611 29.697 30.300 0.013 0.000 0.895 65 R HN 0.561 nan 8.270 nan 0.000 0.450 66 G N 0.069 108.884 108.800 0.025 0.000 2.421 66 G HA2 -0.170 3.790 3.960 -0.000 0.000 0.217 66 G HA3 -0.170 3.790 3.960 -0.000 0.000 0.217 66 G C 1.312 176.210 174.900 -0.004 0.000 1.143 66 G CA 0.753 45.861 45.100 0.014 0.000 0.784 66 G HN 0.206 nan 8.290 nan 0.000 0.541 67 T N 0.384 114.944 114.554 0.009 0.000 2.821 67 T HA -0.155 4.195 4.350 -0.000 0.000 0.267 67 T C 2.477 177.149 174.700 -0.047 0.000 1.046 67 T CA 1.300 63.379 62.100 -0.035 0.000 1.139 67 T CB -0.385 68.473 68.868 -0.016 0.000 0.871 67 T HN 0.366 nan 8.240 nan 0.000 0.454 68 C N 1.659 120.943 119.300 -0.026 0.000 2.440 68 C HA 0.139 4.599 4.460 -0.000 0.000 0.278 68 C C 3.182 178.152 174.990 -0.033 0.000 1.295 68 C CA 0.131 59.129 59.018 -0.033 0.000 1.738 68 C CB -1.455 26.273 27.740 -0.020 0.000 1.987 68 C HN 0.644 nan 8.230 nan 0.000 0.492 69 A N 1.386 124.191 122.820 -0.025 0.000 1.873 69 A HA -0.250 4.070 4.320 -0.000 0.000 0.218 69 A C 1.787 179.350 177.584 -0.035 0.000 1.193 69 A CA 2.429 54.451 52.037 -0.024 0.000 0.629 69 A CB -0.715 18.276 19.000 -0.015 0.000 0.826 69 A HN 0.547 nan 8.150 nan 0.000 0.447 70 D N -0.954 119.420 120.400 -0.042 0.000 2.092 70 D HA -0.169 4.471 4.640 -0.000 0.000 0.193 70 D C 2.112 178.380 176.300 -0.053 0.000 0.994 70 D CA 1.546 55.517 54.000 -0.049 0.000 0.828 70 D CB -0.411 40.354 40.800 -0.059 0.000 0.963 70 D HN 0.531 nan 8.370 nan 0.000 0.450 71 R N 0.606 121.066 120.500 -0.067 0.000 2.070 71 R HA -0.142 4.198 4.340 -0.000 0.000 0.233 71 R C 1.529 177.795 176.300 -0.057 0.000 1.137 71 R CA 1.636 57.690 56.100 -0.077 0.000 0.945 71 R CB -0.007 30.234 30.300 -0.097 0.000 0.845 71 R HN 0.036 nan 8.270 nan 0.000 0.430 72 D N 0.145 120.517 120.400 -0.047 0.000 2.117 72 D HA -0.165 4.475 4.640 -0.000 0.000 0.197 72 D C 1.598 177.878 176.300 -0.035 0.000 0.987 72 D CA 1.021 54.998 54.000 -0.037 0.000 0.829 72 D CB -0.525 40.255 40.800 -0.032 0.000 0.961 72 D HN 0.236 nan 8.370 nan 0.000 0.460 73 N N 0.545 119.222 118.700 -0.038 0.000 2.058 73 N HA -0.092 4.648 4.740 -0.000 0.000 0.191 73 N C 1.971 177.454 175.510 -0.045 0.000 1.037 73 N CA 0.709 53.732 53.050 -0.045 0.000 0.848 73 N CB -0.416 38.041 38.487 -0.049 0.000 1.021 73 N HN 0.130 nan 8.380 nan 0.000 0.422 74 L N 0.089 121.299 121.223 -0.022 0.000 2.042 74 L HA -0.163 4.177 4.340 -0.000 0.000 0.210 74 L C 2.204 179.132 176.870 0.096 0.000 1.076 74 L CA 1.398 56.267 54.840 0.048 0.000 0.749 74 L CB -0.784 41.326 42.059 0.084 0.000 0.893 74 L HN 0.195 nan 8.230 nan 0.000 0.432 75 T N -1.049 113.520 114.554 0.026 0.000 2.708 75 T HA -0.253 4.097 4.350 -0.000 0.000 0.266 75 T C 1.958 176.669 174.700 0.019 0.000 1.037 75 T CA 1.474 63.586 62.100 0.020 0.000 1.146 75 T CB -0.260 68.598 68.868 -0.017 0.000 0.865 75 T HN 0.281 nan 8.240 nan 0.000 0.435 76 R N 0.832 121.324 120.500 -0.013 0.000 2.080 76 R HA -0.123 4.217 4.340 -0.000 0.000 0.236 76 R C 2.552 178.823 176.300 -0.048 0.000 1.137 76 R CA 1.322 57.405 56.100 -0.029 0.000 0.943 76 R CB -0.035 30.240 30.300 -0.042 0.000 0.846 76 R HN 0.135 nan 8.270 nan 0.000 0.431 77 R N -0.260 120.180 120.500 -0.100 0.000 2.081 77 R HA -0.119 4.221 4.340 -0.000 0.000 0.235 77 R C 2.180 178.327 176.300 -0.255 0.000 1.131 77 R CA 1.339 57.312 56.100 -0.211 0.000 0.960 77 R CB -0.872 29.227 30.300 -0.334 0.000 0.856 77 R HN 0.292 nan 8.270 nan 0.000 0.436 78 F N 0.824 120.703 119.950 -0.118 0.000 2.367 78 F HA 0.009 4.536 4.527 0.000 0.000 0.298 78 F C 2.463 178.285 175.800 0.036 0.000 1.094 78 F CA 0.801 58.729 58.000 -0.121 0.000 1.409 78 F CB -0.199 38.611 39.000 -0.318 0.000 1.064 78 F HN -0.072 nan 8.300 nan 0.000 0.528 79 S N -0.222 115.566 115.700 0.147 0.000 2.368 79 S HA -0.162 4.308 4.470 -0.000 0.000 0.224 79 S C 1.395 176.025 174.600 0.049 0.000 1.029 79 S CA 1.383 59.641 58.200 0.097 0.000 0.988 79 S CB -0.304 62.923 63.200 0.045 0.000 0.838 79 S HN 0.305 nan 8.310 nan 0.000 0.462 80 D N 0.906 121.312 120.400 0.011 0.000 2.350 80 D HA 0.007 4.647 4.640 -0.000 0.000 0.216 80 D C 0.904 177.194 176.300 -0.016 0.000 0.968 80 D CA 0.428 54.419 54.000 -0.014 0.000 0.894 80 D CB -0.075 40.701 40.800 -0.040 0.000 0.909 80 D HN 0.210 nan 8.370 nan 0.000 0.520 81 L N -0.980 120.244 121.223 0.001 0.000 2.640 81 L HA 0.326 4.666 4.340 -0.000 0.000 0.230 81 L C 1.606 178.403 176.870 -0.122 0.000 1.123 81 L CA 0.300 55.120 54.840 -0.033 0.000 0.900 81 L CB -0.157 41.874 42.059 -0.047 0.000 1.146 81 L HN 0.160 nan 8.230 nan 0.000 0.484 82 G N -1.479 107.278 108.800 -0.072 0.000 2.144 82 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.218 82 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.218 82 G C 0.251 175.021 174.900 -0.216 0.000 0.988 82 G CA -0.393 44.619 45.100 -0.147 0.000 0.659 82 G HN 0.164 nan 8.290 nan 0.000 0.522 83 F N 1.340 121.254 119.950 -0.060 0.000 2.389 83 F HA 0.455 4.982 4.527 -0.000 0.000 0.337 83 F C 1.148 176.910 175.800 -0.063 0.000 1.112 83 F CA -0.353 57.597 58.000 -0.083 0.000 1.192 83 F CB 0.772 39.695 39.000 -0.129 0.000 1.185 83 F HN 0.067 nan 8.300 nan 0.000 0.552 84 E N 2.155 122.436 120.200 0.135 0.000 1.941 84 E HA 0.219 4.569 4.350 -0.000 0.000 0.275 84 E C -0.851 175.777 176.600 0.046 0.000 1.113 84 E CA -0.436 56.008 56.400 0.073 0.000 0.878 84 E CB 0.677 30.413 29.700 0.061 0.000 1.070 84 E HN 0.234 nan 8.360 nan 0.000 0.399 85 V N 4.201 124.126 119.914 0.020 0.000 2.572 85 V HA 0.059 4.179 4.120 -0.000 0.000 0.291 85 V C 0.338 176.408 176.094 -0.039 0.000 1.039 85 V CA 0.098 62.366 62.300 -0.053 0.000 1.055 85 V CB 0.437 32.229 31.823 -0.052 0.000 0.969 85 V HN 0.538 nan 8.190 nan 0.000 0.482 86 K N 3.997 124.354 120.400 -0.073 0.000 2.471 86 K HA 0.590 4.910 4.320 -0.000 0.000 0.252 86 K C -1.510 175.016 176.600 -0.124 0.000 0.938 86 K CA -0.482 55.798 56.287 -0.011 0.000 0.796 86 K CB 1.935 34.498 32.500 0.105 0.000 1.161 86 K HN 0.637 nan 8.250 nan 0.000 0.425 87 C N 3.164 122.408 119.300 -0.092 0.000 2.417 87 C HA 0.767 5.227 4.460 -0.000 0.000 0.324 87 C C -0.539 174.388 174.990 -0.104 0.000 1.240 87 C CA -0.898 57.984 59.018 -0.227 0.000 1.632 87 C CB -0.741 26.907 27.740 -0.154 0.000 2.241 87 C HN 0.899 nan 8.230 nan 0.000 0.499 88 F N 1.276 121.163 119.950 -0.105 0.000 2.745 88 F HA 0.774 5.301 4.527 0.000 0.000 0.316 88 F C -0.852 174.753 175.800 -0.326 0.000 1.155 88 F CA -0.975 56.938 58.000 -0.144 0.000 0.937 88 F CB 1.086 40.047 39.000 -0.065 0.000 1.361 88 F HN 0.513 nan 8.300 nan 0.000 0.472 89 N N -1.363 117.317 118.700 -0.034 0.000 2.509 89 N HA 0.322 5.062 4.740 -0.000 0.000 0.280 89 N C -0.798 174.609 175.510 -0.172 0.000 1.306 89 N CA -0.756 52.112 53.050 -0.303 0.000 0.782 89 N CB 1.073 39.422 38.487 -0.231 0.000 1.493 89 N HN 0.678 nan 8.380 nan 0.000 0.498 90 D N -0.420 119.847 120.400 -0.222 0.000 2.340 90 D HA 0.059 4.699 4.640 -0.000 0.000 0.220 90 D C 1.310 177.581 176.300 -0.049 0.000 1.039 90 D CA 0.124 54.118 54.000 -0.009 0.000 0.866 90 D CB -0.128 40.782 40.800 0.184 0.000 0.913 90 D HN 0.466 nan 8.370 nan 0.000 0.523 91 L N -0.145 121.027 121.223 -0.086 0.000 2.017 91 L HA -0.112 4.228 4.340 -0.000 0.000 0.208 91 L C 0.955 177.807 176.870 -0.031 0.000 1.073 91 L CA 1.134 55.931 54.840 -0.073 0.000 0.745 91 L CB -0.427 41.596 42.059 -0.059 0.000 0.894 91 L HN -0.090 nan 8.230 nan 0.000 0.432 92 K N 0.869 121.257 120.400 -0.019 0.000 2.081 92 K HA 0.142 4.462 4.320 -0.000 0.000 0.230 92 K C 1.174 177.774 176.600 0.001 0.000 1.199 92 K CA 0.190 56.474 56.287 -0.006 0.000 1.130 92 K CB 0.371 32.867 32.500 -0.007 0.000 1.386 92 K HN 0.135 nan 8.250 nan 0.000 0.280 93 A N 2.512 125.338 122.820 0.011 0.000 1.940 93 A HA -0.287 4.033 4.320 -0.000 0.000 0.219 93 A C 2.446 180.043 177.584 0.021 0.000 1.176 93 A CA 2.216 54.270 52.037 0.028 0.000 0.631 93 A CB -0.568 18.458 19.000 0.043 0.000 0.814 93 A HN 0.704 nan 8.150 nan 0.000 0.446 94 E N -1.140 119.067 120.200 0.013 0.000 2.046 94 E HA -0.054 4.296 4.350 -0.000 0.000 0.190 94 E C 2.007 178.597 176.600 -0.016 0.000 0.982 94 E CA 2.052 58.455 56.400 0.004 0.000 0.800 94 E CB -1.311 28.394 29.700 0.007 0.000 0.756 94 E HN 0.908 nan 8.360 nan 0.000 0.449 95 E N 0.073 120.258 120.200 -0.025 0.000 2.204 95 E HA 0.198 4.548 4.350 -0.000 0.000 0.194 95 E C 2.505 179.036 176.600 -0.114 0.000 0.989 95 E CA 1.866 58.232 56.400 -0.055 0.000 0.824 95 E CB -1.386 28.289 29.700 -0.042 0.000 0.756 95 E HN 1.100 nan 8.360 nan 0.000 0.477 96 L N 0.383 121.552 121.223 -0.090 0.000 2.046 96 L HA 0.310 4.650 4.340 -0.000 0.000 0.208 96 L C 3.339 180.139 176.870 -0.118 0.000 1.077 96 L CA 2.899 57.663 54.840 -0.125 0.000 0.747 96 L CB -1.845 40.230 42.059 0.027 0.000 0.896 96 L HN 0.817 nan 8.230 nan 0.000 0.432 97 L N -1.047 120.145 121.223 -0.052 0.000 1.994 97 L HA 0.151 4.491 4.340 -0.000 0.000 0.208 97 L C 3.134 179.968 176.870 -0.060 0.000 1.071 97 L CA 3.578 58.398 54.840 -0.034 0.000 0.745 97 L CB -1.904 40.150 42.059 -0.009 0.000 0.892 97 L HN 1.047 nan 8.230 nan 0.000 0.431 98 L N -0.288 120.894 121.223 -0.067 0.000 2.012 98 L HA -0.064 4.276 4.340 -0.000 0.000 0.210 98 L C 3.129 179.942 176.870 -0.095 0.000 1.073 98 L CA 4.297 59.099 54.840 -0.063 0.000 0.748 98 L CB -2.239 39.789 42.059 -0.051 0.000 0.891 98 L HN 0.824 nan 8.230 nan 0.000 0.431 99 K N -0.443 119.847 120.400 -0.183 0.000 2.057 99 K HA 0.110 4.430 4.320 -0.000 0.000 0.207 99 K C 2.446 178.911 176.600 -0.225 0.000 1.049 99 K CA 3.290 59.411 56.287 -0.276 0.000 0.931 99 K CB -1.799 30.333 32.500 -0.613 0.000 0.714 99 K HN 1.334 nan 8.250 nan 0.000 0.440 100 I N 0.740 121.177 120.570 -0.222 0.000 2.072 100 I HA -0.070 4.100 4.170 -0.000 0.000 0.235 100 I C 2.726 178.852 176.117 0.015 0.000 1.058 100 I CA 3.051 64.333 61.300 -0.029 0.000 1.320 100 I CB -2.096 35.916 38.000 0.020 0.000 1.047 100 I HN 0.877 nan 8.210 nan 0.000 0.397 101 H N -0.007 119.053 119.070 -0.018 0.000 2.387 101 H HA -0.011 4.545 4.556 -0.000 0.000 0.299 101 H C 2.444 177.767 175.328 -0.009 0.000 1.099 101 H CA 3.595 59.629 56.048 -0.024 0.000 1.315 101 H CB -1.282 28.464 29.762 -0.026 0.000 1.380 101 H HN 0.938 nan 8.280 nan 0.000 0.513 102 E N 0.568 120.767 120.200 -0.002 0.000 2.058 102 E HA -0.120 4.230 4.350 -0.000 0.000 0.194 102 E C 2.680 179.313 176.600 0.056 0.000 0.997 102 E CA 1.731 58.140 56.400 0.014 0.000 0.801 102 E CB -1.120 28.583 29.700 0.005 0.000 0.746 102 E HN 0.647 nan 8.360 nan 0.000 0.450 103 V N 1.929 121.912 119.914 0.115 0.000 2.332 103 V HA -0.299 3.821 4.120 -0.000 0.000 0.248 103 V C 2.970 179.193 176.094 0.215 0.000 1.055 103 V CA 2.569 65.006 62.300 0.228 0.000 1.038 103 V CB -0.704 31.352 31.823 0.388 0.000 0.651 103 V HN 0.782 nan 8.190 nan 0.000 0.450 104 S N 1.298 117.036 115.700 0.064 0.000 2.359 104 S HA -0.279 4.191 4.470 -0.000 0.000 0.224 104 S C 2.114 176.699 174.600 -0.025 0.000 1.035 104 S CA 2.407 60.520 58.200 -0.146 0.000 1.018 104 S CB -0.989 62.065 63.200 -0.243 0.000 0.876 104 S HN 0.771 nan 8.310 nan 0.000 0.448 105 T N -0.484 114.072 114.554 0.002 0.000 2.985 105 T HA 0.186 4.536 4.350 -0.000 0.000 0.266 105 T C 0.962 175.673 174.700 0.018 0.000 1.076 105 T CA 0.459 62.565 62.100 0.010 0.000 1.135 105 T CB -1.014 67.852 68.868 -0.003 0.000 0.890 105 T HN 0.317 nan 8.240 nan 0.000 0.480 106 V N 2.382 122.292 119.914 -0.006 0.000 3.061 106 V HA 0.234 4.354 4.120 -0.000 0.000 0.306 106 V C 0.535 176.492 176.094 -0.229 0.000 1.118 106 V CA 0.021 62.254 62.300 -0.111 0.000 1.231 106 V CB 1.097 32.833 31.823 -0.146 0.000 0.956 106 V HN 0.623 nan 8.190 nan 0.000 0.499 107 S N 4.647 120.231 115.700 -0.194 0.000 2.489 107 S HA 0.350 4.820 4.470 -0.000 0.000 0.277 107 S C 0.416 174.890 174.600 -0.211 0.000 1.230 107 S CA -0.515 57.616 58.200 -0.115 0.000 1.053 107 S CB 0.081 63.268 63.200 -0.022 0.000 0.955 107 S HN 0.872 nan 8.310 nan 0.000 0.488 108 H N 3.993 123.094 119.070 0.051 0.000 2.505 108 H HA 0.263 4.819 4.556 -0.000 0.000 0.286 108 H C 1.692 177.043 175.328 0.039 0.000 1.072 108 H CA 0.400 56.477 56.048 0.047 0.000 1.141 108 H CB 0.174 29.961 29.762 0.041 0.000 1.550 108 H HN 0.718 nan 8.280 nan 0.000 0.547 109 A N 1.353 124.255 122.820 0.136 0.000 2.019 109 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 109 A C 1.651 179.339 177.584 0.175 0.000 1.164 109 A CA 1.452 53.570 52.037 0.136 0.000 0.644 109 A CB -0.076 18.988 19.000 0.107 0.000 0.805 109 A HN 0.367 nan 8.150 nan 0.000 0.449 110 D N -0.358 120.124 120.400 0.137 0.000 2.325 110 D HA 0.386 5.026 4.640 -0.000 0.000 0.225 110 D C 0.438 176.830 176.300 0.154 0.000 1.096 110 D CA 0.720 54.819 54.000 0.165 0.000 0.844 110 D CB -0.139 40.715 40.800 0.090 0.000 0.925 110 D HN 0.356 nan 8.370 nan 0.000 0.513 111 A N 0.467 123.318 122.820 0.051 0.000 2.356 111 A HA 0.395 4.715 4.320 -0.000 0.000 0.323 111 A C 0.367 177.723 177.584 -0.380 0.000 1.119 111 A CA -0.664 51.337 52.037 -0.060 0.000 0.790 111 A CB 1.680 20.710 19.000 0.051 0.000 1.273 111 A HN -0.235 nan 8.150 nan 0.000 0.452 112 D N -0.138 120.078 120.400 -0.306 0.000 2.137 112 D HA 0.046 4.686 4.640 -0.000 0.000 0.202 112 D C 0.984 177.149 176.300 -0.226 0.000 0.970 112 D CA 2.155 55.946 54.000 -0.348 0.000 0.837 112 D CB -0.192 40.541 40.800 -0.111 0.000 0.981 112 D HN 0.823 nan 8.370 nan 0.000 0.475 113 C N -2.382 116.857 119.300 -0.102 0.000 3.266 113 C HA 0.759 5.219 4.460 -0.000 0.000 0.369 113 C C -1.505 173.524 174.990 0.064 0.000 1.580 113 C CA -1.389 57.595 59.018 -0.056 0.000 1.165 113 C CB 0.937 28.664 27.740 -0.021 0.000 1.835 113 C HN 0.104 nan 8.230 nan 0.000 0.433 114 F N 0.501 120.321 119.950 -0.216 0.000 2.569 114 F HA 0.799 5.326 4.527 0.000 0.000 0.312 114 F C -1.061 174.449 175.800 -0.484 0.000 1.109 114 F CA -0.715 57.085 58.000 -0.333 0.000 0.919 114 F CB 1.947 40.610 39.000 -0.561 0.000 1.211 114 F HN 0.697 nan 8.300 nan 0.000 0.446 115 V N 4.677 123.738 119.914 -1.421 0.000 2.735 115 V HA 0.533 4.653 4.120 -0.000 0.000 0.310 115 V C -1.149 173.937 176.094 -1.679 0.000 1.061 115 V CA -0.876 60.592 62.300 -1.387 0.000 0.913 115 V CB 1.733 32.696 31.823 -1.433 0.000 1.005 115 V HN 0.988 nan 8.190 nan 0.000 0.428 116 C N 5.114 123.651 119.300 -1.272 0.000 2.481 116 C HA 0.789 5.249 4.460 -0.000 0.000 0.324 116 C C -0.698 174.011 174.990 -0.468 0.000 1.170 116 C CA -0.227 58.269 59.018 -0.870 0.000 1.361 116 C CB 0.781 28.060 27.740 -0.769 0.000 1.977 116 C HN 0.708 nan 8.230 nan 0.000 0.459 117 V N 6.386 126.094 119.914 -0.342 0.000 2.357 117 V HA 0.387 4.507 4.120 -0.000 0.000 0.284 117 V C -0.393 175.726 176.094 0.041 0.000 1.018 117 V CA -0.331 61.887 62.300 -0.137 0.000 0.841 117 V CB 1.156 32.861 31.823 -0.196 0.000 0.991 117 V HN 0.765 nan 8.190 nan 0.000 0.437 118 F N 6.647 126.609 119.950 0.020 0.000 2.371 118 F HA 0.649 5.176 4.527 -0.000 0.000 0.363 118 F C -0.359 175.492 175.800 0.084 0.000 1.122 118 F CA -0.407 57.652 58.000 0.100 0.000 1.129 118 F CB 0.593 39.634 39.000 0.069 0.000 1.173 118 F HN 0.318 nan 8.300 nan 0.000 0.489 119 L N 5.469 126.534 121.223 -0.264 0.000 2.344 119 L HA 0.719 5.059 4.340 -0.000 0.000 0.272 119 L C -0.126 176.544 176.870 -0.333 0.000 1.035 119 L CA -0.554 54.169 54.840 -0.196 0.000 0.807 119 L CB 1.842 43.774 42.059 -0.212 0.000 1.237 119 L HN 0.732 nan 8.230 nan 0.000 0.442 120 S N -0.786 114.805 115.700 -0.183 0.000 2.636 120 S HA 0.543 5.013 4.470 -0.000 0.000 0.268 120 S C -1.201 173.255 174.600 -0.240 0.000 1.159 120 S CA -1.045 57.071 58.200 -0.140 0.000 0.815 120 S CB 1.629 64.948 63.200 0.198 0.000 1.130 120 S HN 0.531 nan 8.310 nan 0.000 0.471 121 H N -0.751 118.318 119.070 -0.001 0.000 2.559 121 H HA 0.523 5.079 4.556 -0.000 0.000 0.343 121 H C 1.398 176.690 175.328 -0.061 0.000 1.209 121 H CA -0.096 55.796 56.048 -0.261 0.000 1.287 121 H CB 1.374 30.473 29.762 -1.106 0.000 1.650 121 H HN 0.877 nan 8.280 nan 0.000 0.567 122 G N 0.044 108.911 108.800 0.111 0.000 2.411 122 G HA2 -0.193 3.767 3.960 -0.000 0.000 0.213 122 G HA3 -0.193 3.767 3.960 -0.000 0.000 0.213 122 G C 1.450 176.434 174.900 0.140 0.000 1.166 122 G CA 0.583 45.749 45.100 0.109 0.000 0.802 122 G HN 0.569 nan 8.290 nan 0.000 0.533 123 E N 0.821 121.148 120.200 0.211 0.000 2.058 123 E HA 0.073 4.423 4.350 -0.000 0.000 0.194 123 E C 1.657 178.338 176.600 0.135 0.000 0.997 123 E CA 0.984 57.441 56.400 0.097 0.000 0.801 123 E CB -0.798 28.758 29.700 -0.240 0.000 0.746 123 E HN 0.500 nan 8.360 nan 0.000 0.450 124 G N 1.901 110.928 108.800 0.378 0.000 2.296 124 G HA2 -0.358 3.602 3.960 -0.000 0.000 0.263 124 G HA3 -0.358 3.602 3.960 -0.000 0.000 0.263 124 G C -0.200 174.809 174.900 0.182 0.000 0.887 124 G CA 0.347 45.701 45.100 0.423 0.000 1.318 124 G HN 0.730 nan 8.290 nan 0.000 0.403 125 N N -0.239 118.529 118.700 0.114 0.000 2.267 125 N HA 0.115 4.855 4.740 -0.000 0.000 0.226 125 N C 1.084 176.668 175.510 0.123 0.000 1.314 125 N CA 0.887 53.961 53.050 0.039 0.000 0.887 125 N CB 0.277 38.825 38.487 0.102 0.000 1.120 125 N HN 0.524 nan 8.380 nan 0.000 0.440 126 H N -0.971 118.210 119.070 0.184 0.000 2.423 126 H HA 0.040 4.596 4.556 0.000 0.000 0.297 126 H C 1.209 176.668 175.328 0.217 0.000 1.075 126 H CA 1.231 57.381 56.048 0.170 0.000 1.342 126 H CB 0.048 29.864 29.762 0.090 0.000 1.395 126 H HN 0.396 nan 8.280 nan 0.000 0.530 127 I N -0.334 120.429 120.570 0.322 0.000 2.353 127 I HA -0.231 3.939 4.170 -0.000 0.000 0.248 127 I C 2.020 178.371 176.117 0.389 0.000 1.119 127 I CA 1.030 62.488 61.300 0.264 0.000 1.417 127 I CB -0.636 37.421 38.000 0.095 0.000 1.078 127 I HN 0.269 nan 8.210 nan 0.000 0.421 128 Y N 1.575 122.066 120.300 0.318 0.000 2.114 128 Y HA -0.240 4.310 4.550 -0.000 0.000 0.284 128 Y C 2.510 178.694 175.900 0.473 0.000 1.143 128 Y CA 1.733 60.090 58.100 0.428 0.000 1.135 128 Y CB -0.593 38.071 38.460 0.341 0.000 0.980 128 Y HN 0.115 nan 8.280 nan 0.000 0.499 129 A N -0.835 122.189 122.820 0.339 0.000 1.933 129 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 129 A C 2.165 179.837 177.584 0.146 0.000 1.175 129 A CA 1.740 53.891 52.037 0.190 0.000 0.628 129 A CB -1.512 17.628 19.000 0.234 0.000 0.814 129 A HN 0.718 nan 8.150 nan 0.000 0.444 130 Y N 0.733 121.098 120.300 0.108 0.000 2.220 130 Y HA -0.134 4.416 4.550 -0.000 0.000 0.291 130 Y C 2.019 177.943 175.900 0.040 0.000 1.129 130 Y CA 1.689 59.826 58.100 0.062 0.000 1.161 130 Y CB -0.365 38.141 38.460 0.077 0.000 0.997 130 Y HN 0.410 nan 8.280 nan 0.000 0.522 131 D N 0.137 120.579 120.400 0.070 0.000 2.104 131 D HA -0.233 4.407 4.640 -0.000 0.000 0.194 131 D C 2.258 178.441 176.300 -0.195 0.000 0.994 131 D CA 1.742 55.763 54.000 0.034 0.000 0.830 131 D CB -0.488 40.597 40.800 0.474 0.000 0.959 131 D HN 0.434 nan 8.370 nan 0.000 0.452 132 A N 0.587 123.212 122.820 -0.326 0.000 1.892 132 A HA -0.277 4.043 4.320 -0.000 0.000 0.218 132 A C 2.148 179.465 177.584 -0.446 0.000 1.188 132 A CA 2.222 53.974 52.037 -0.475 0.000 0.631 132 A CB -0.628 18.137 19.000 -0.392 0.000 0.822 132 A HN 0.316 nan 8.150 nan 0.000 0.447 133 K N -0.602 119.584 120.400 -0.356 0.000 2.074 133 K HA -0.138 4.182 4.320 -0.000 0.000 0.209 133 K C 1.753 178.145 176.600 -0.347 0.000 1.048 133 K CA 1.567 57.653 56.287 -0.335 0.000 0.926 133 K CB -0.348 31.994 32.500 -0.264 0.000 0.713 133 K HN 0.430 nan 8.250 nan 0.000 0.444 134 I N 1.589 121.929 120.570 -0.383 0.000 2.353 134 I HA -0.168 4.002 4.170 -0.000 0.000 0.248 134 I C 1.952 177.937 176.117 -0.220 0.000 1.119 134 I CA 1.467 62.589 61.300 -0.296 0.000 1.417 134 I CB -0.984 36.835 38.000 -0.301 0.000 1.078 134 I HN 0.233 nan 8.210 nan 0.000 0.421 135 E N 0.808 120.871 120.200 -0.229 0.000 2.106 135 E HA -0.142 4.208 4.350 -0.000 0.000 0.192 135 E C 2.339 178.776 176.600 -0.272 0.000 0.984 135 E CA 1.019 57.301 56.400 -0.197 0.000 0.806 135 E CB 0.023 29.645 29.700 -0.130 0.000 0.750 135 E HN 0.463 nan 8.360 nan 0.000 0.458 136 I N 0.886 121.219 120.570 -0.396 0.000 2.286 136 I HA -0.249 3.921 4.170 -0.000 0.000 0.245 136 I C 2.458 178.415 176.117 -0.265 0.000 1.104 136 I CA 0.910 61.973 61.300 -0.395 0.000 1.397 136 I CB -0.427 37.249 38.000 -0.540 0.000 1.072 136 I HN 0.089 nan 8.210 nan 0.000 0.417 137 Q N 0.764 120.418 119.800 -0.244 0.000 2.029 137 Q HA -0.277 4.063 4.340 -0.000 0.000 0.209 137 Q C 2.407 178.316 176.000 -0.151 0.000 0.999 137 Q CA 2.983 58.669 55.803 -0.195 0.000 0.857 137 Q CB -0.493 28.143 28.738 -0.170 0.000 0.926 137 Q HN 0.687 nan 8.270 nan 0.000 0.415 138 T N -0.553 113.927 114.554 -0.124 0.000 2.708 138 T HA -0.147 4.203 4.350 -0.000 0.000 0.266 138 T C 1.949 176.630 174.700 -0.031 0.000 1.037 138 T CA 1.046 63.100 62.100 -0.076 0.000 1.146 138 T CB -0.556 68.277 68.868 -0.059 0.000 0.865 138 T HN 0.162 nan 8.240 nan 0.000 0.435 139 L N 1.683 122.904 121.223 -0.003 0.000 1.990 139 L HA -0.139 4.200 4.340 -0.000 0.000 0.213 139 L C 3.362 180.423 176.870 0.319 0.000 1.072 139 L CA 2.249 57.197 54.840 0.181 0.000 0.755 139 L CB -1.151 41.021 42.059 0.187 0.000 0.889 139 L HN 0.575 nan 8.230 nan 0.000 0.432 140 T N -3.324 111.244 114.554 0.025 0.000 2.833 140 T HA -0.131 4.219 4.350 -0.000 0.000 0.269 140 T C 1.860 176.584 174.700 0.040 0.000 1.054 140 T CA 1.000 62.977 62.100 -0.205 0.000 1.135 140 T CB -1.055 67.463 68.868 -0.583 0.000 0.869 140 T HN 0.448 nan 8.240 nan 0.000 0.466 141 G N 1.720 110.500 108.800 -0.034 0.000 2.432 141 G HA2 -0.036 3.924 3.960 -0.000 0.000 0.219 141 G HA3 -0.036 3.924 3.960 -0.000 0.000 0.219 141 G C 1.496 176.367 174.900 -0.050 0.000 1.135 141 G CA 0.582 45.650 45.100 -0.054 0.000 0.767 141 G HN 0.539 nan 8.290 nan 0.000 0.550 142 L N -0.994 120.160 121.223 -0.115 0.000 2.187 142 L HA 0.027 4.367 4.340 -0.000 0.000 0.213 142 L C 1.952 178.499 176.870 -0.538 0.000 1.100 142 L CA 0.760 55.353 54.840 -0.411 0.000 0.765 142 L CB -0.274 41.359 42.059 -0.711 0.000 0.904 142 L HN 0.181 nan 8.230 nan 0.000 0.437 143 F N -0.842 119.134 119.950 0.042 0.000 2.678 143 F HA 0.187 4.714 4.527 0.000 0.000 0.305 143 F C 1.056 176.923 175.800 0.111 0.000 1.090 143 F CA -0.622 57.373 58.000 -0.008 0.000 1.272 143 F CB 0.025 39.003 39.000 -0.037 0.000 1.060 143 F HN -0.210 nan 8.300 nan 0.000 0.576 144 K N 0.565 121.155 120.400 0.318 0.000 2.485 144 K HA 0.069 4.389 4.320 -0.000 0.000 0.277 144 K C 1.576 178.232 176.600 0.093 0.000 0.990 144 K CA 0.444 56.900 56.287 0.281 0.000 0.994 144 K CB 0.455 33.017 32.500 0.102 0.000 0.906 144 K HN 0.265 nan 8.250 nan 0.000 0.488 145 G N 3.017 111.873 108.800 0.094 0.000 2.545 145 G HA2 -0.380 3.580 3.960 -0.000 0.000 0.222 145 G HA3 -0.380 3.580 3.960 -0.000 0.000 0.222 145 G C 1.058 175.851 174.900 -0.179 0.000 1.126 145 G CA 1.782 46.867 45.100 -0.026 0.000 0.754 145 G HN 0.933 nan 8.290 nan 0.000 0.583 146 D N 0.349 120.675 120.400 -0.122 0.000 2.144 146 D HA -0.112 4.528 4.640 -0.000 0.000 0.199 146 D C 2.100 178.250 176.300 -0.250 0.000 0.984 146 D CA 1.175 55.076 54.000 -0.165 0.000 0.834 146 D CB -0.109 40.654 40.800 -0.062 0.000 0.955 146 D HN 0.217 nan 8.370 nan 0.000 0.465 147 K N -0.848 119.440 120.400 -0.186 0.000 2.243 147 K HA 0.119 4.439 4.320 -0.000 0.000 0.201 147 K C 0.094 176.570 176.600 -0.207 0.000 1.051 147 K CA 0.129 56.313 56.287 -0.171 0.000 0.970 147 K CB -0.080 32.328 32.500 -0.154 0.000 0.755 147 K HN 0.237 nan 8.250 nan 0.000 0.465 148 C N 1.812 120.968 119.300 -0.241 0.000 2.653 148 C HA 0.329 4.789 4.460 -0.000 0.000 0.291 148 C C 1.101 176.007 174.990 -0.140 0.000 1.064 148 C CA -0.745 58.183 59.018 -0.151 0.000 1.469 148 C CB -1.087 26.578 27.740 -0.124 0.000 1.861 148 C HN 0.477 nan 8.230 nan 0.000 0.434 149 H N 0.736 119.823 119.070 0.028 0.000 2.462 149 H HA -0.061 4.495 4.556 -0.000 0.000 0.292 149 H C 2.171 177.530 175.328 0.051 0.000 1.049 149 H CA 1.850 57.921 56.048 0.038 0.000 1.334 149 H CB 0.375 30.159 29.762 0.036 0.000 1.404 149 H HN 0.636 nan 8.280 nan 0.000 0.544 150 S N 0.168 115.975 115.700 0.178 0.000 2.447 150 S HA -0.055 4.415 4.470 -0.000 0.000 0.233 150 S C 1.718 176.377 174.600 0.097 0.000 1.006 150 S CA 0.815 59.114 58.200 0.165 0.000 0.957 150 S CB 0.081 63.434 63.200 0.256 0.000 0.773 150 S HN 0.345 nan 8.310 nan 0.000 0.507 151 L N 1.341 122.577 121.223 0.021 0.000 2.640 151 L HA 0.242 4.582 4.340 -0.000 0.000 0.230 151 L C -0.048 176.801 176.870 -0.036 0.000 1.123 151 L CA -0.165 54.641 54.840 -0.057 0.000 0.900 151 L CB 0.254 42.212 42.059 -0.169 0.000 1.146 151 L HN 0.086 nan 8.230 nan 0.000 0.484 152 V N 1.423 121.346 119.914 0.014 0.000 2.584 152 V HA 0.062 4.182 4.120 -0.000 0.000 0.303 152 V C 1.468 177.598 176.094 0.059 0.000 1.035 152 V CA 1.499 63.822 62.300 0.039 0.000 1.172 152 V CB 0.234 32.100 31.823 0.072 0.000 0.896 152 V HN 0.682 nan 8.190 nan 0.000 0.486 153 G N 4.181 113.025 108.800 0.074 0.000 2.179 153 G HA2 -0.241 3.719 3.960 -0.000 0.000 0.260 153 G HA3 -0.241 3.719 3.960 -0.000 0.000 0.260 153 G C 0.141 175.123 174.900 0.138 0.000 0.977 153 G CA 0.384 45.562 45.100 0.129 0.000 0.641 153 G HN 0.636 nan 8.290 nan 0.000 0.533 154 K N 0.746 121.144 120.400 -0.003 0.000 2.203 154 K HA 0.540 4.860 4.320 -0.000 0.000 0.251 154 K C -2.858 173.558 176.600 -0.307 0.000 0.944 154 K CA -2.296 53.903 56.287 -0.146 0.000 0.829 154 K CB 2.091 34.509 32.500 -0.138 0.000 1.125 154 K HN -0.079 nan 8.250 nan 0.000 0.430 155 P HA 0.050 nan 4.420 nan 0.000 0.267 155 P C -1.337 175.761 177.300 -0.338 0.000 1.209 155 P CA -0.143 62.648 63.100 -0.515 0.000 0.763 155 P CB 0.393 31.733 31.700 -0.602 0.000 0.816 156 K N 3.750 123.929 120.400 -0.369 0.000 2.367 156 K HA 0.491 4.811 4.320 -0.000 0.000 0.263 156 K C -0.419 176.084 176.600 -0.161 0.000 1.000 156 K CA -0.189 55.892 56.287 -0.343 0.000 0.891 156 K CB 0.963 33.100 32.500 -0.606 0.000 1.117 156 K HN 0.378 nan 8.250 nan 0.000 0.443 157 I N 4.022 124.426 120.570 -0.276 0.000 2.355 157 I HA 0.331 4.501 4.170 -0.000 0.000 0.288 157 I C -0.908 174.999 176.117 -0.350 0.000 0.999 157 I CA -0.687 60.516 61.300 -0.163 0.000 1.163 157 I CB 0.580 38.455 38.000 -0.208 0.000 1.316 157 I HN 0.379 nan 8.210 nan 0.000 0.454 158 F N 6.862 126.790 119.950 -0.037 0.000 2.426 158 F HA 0.527 5.054 4.527 0.000 0.000 0.348 158 F C 0.141 175.899 175.800 -0.069 0.000 1.124 158 F CA -0.540 57.424 58.000 -0.059 0.000 1.008 158 F CB 1.255 40.258 39.000 0.005 0.000 1.139 158 F HN 0.201 nan 8.300 nan 0.000 0.452 159 I N 5.494 126.099 120.570 0.059 0.000 2.354 159 I HA 0.358 4.528 4.170 -0.000 0.000 0.286 159 I C -0.773 175.433 176.117 0.149 0.000 1.007 159 I CA -0.493 60.868 61.300 0.102 0.000 1.167 159 I CB 1.229 39.303 38.000 0.122 0.000 1.320 159 I HN 0.407 nan 8.210 nan 0.000 0.458 160 I N 6.547 127.178 120.570 0.102 0.000 2.330 160 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 160 I C 0.149 176.383 176.117 0.195 0.000 1.001 160 I CA -0.034 61.362 61.300 0.160 0.000 1.193 160 I CB 1.456 39.492 38.000 0.059 0.000 1.345 160 I HN 0.609 nan 8.210 nan 0.000 0.461 200 L N 1.675 122.837 121.223 -0.103 0.000 2.485 200 L HA 0.950 5.290 4.340 -0.000 0.000 0.260 200 L C -2.806 174.003 176.870 -0.101 0.000 0.998 200 L CA -1.177 53.617 54.840 -0.077 0.000 0.883 200 L CB 0.202 42.216 42.059 -0.074 0.000 1.196 200 L HN 0.691 nan 8.230 nan 0.000 0.443 201 P HA 1.061 nan 4.420 nan 0.000 0.300 201 P C -0.749 176.384 177.300 -0.277 0.000 1.306 201 P CA -0.225 62.748 63.100 -0.212 0.000 1.113 201 P CB 2.553 34.095 31.700 -0.264 0.000 1.615 202 A N -1.142 121.417 122.820 -0.434 0.000 2.402 202 A HA 0.733 5.053 4.320 -0.000 0.000 0.295 202 A C -1.055 176.127 177.584 -0.670 0.000 1.001 202 A CA 0.006 51.691 52.037 -0.587 0.000 0.592 202 A CB 0.573 19.433 19.000 -0.234 0.000 1.404 202 A HN 1.063 nan 8.150 nan 0.000 0.493 203 G N -1.681 106.829 108.800 -0.482 0.000 2.506 203 G HA2 0.773 4.733 3.960 -0.000 0.000 0.292 203 G HA3 0.773 4.733 3.960 -0.000 0.000 0.292 203 G C -0.264 174.860 174.900 0.374 0.000 1.425 203 G CA 0.379 45.498 45.100 0.031 0.000 0.788 203 G HN 2.215 nan 8.290 nan 0.000 0.490 204 A N 0.006 123.001 122.820 0.292 0.000 2.511 204 A HA 0.509 4.829 4.320 -0.000 0.000 0.242 204 A C 0.801 178.558 177.584 0.287 0.000 1.069 204 A CA 1.153 53.339 52.037 0.248 0.000 0.763 204 A CB -0.157 18.942 19.000 0.165 0.000 1.001 204 A HN 1.250 nan 8.150 nan 0.000 0.498 205 D N -0.812 119.734 120.400 0.244 0.000 3.099 205 D HA -0.154 4.486 4.640 -0.000 0.000 0.213 205 D C -0.668 175.653 176.300 0.035 0.000 1.121 205 D CA 1.198 55.292 54.000 0.158 0.000 0.951 205 D CB -1.655 39.199 40.800 0.090 0.000 1.102 205 D HN 0.465 nan 8.370 nan 0.000 0.423 206 F N 0.236 120.252 119.950 0.109 0.000 2.379 206 F HA 0.512 5.039 4.527 -0.000 0.000 0.332 206 F C 0.538 176.424 175.800 0.143 0.000 1.096 206 F CA -0.712 57.366 58.000 0.130 0.000 1.105 206 F CB 1.155 40.218 39.000 0.104 0.000 1.189 206 F HN -0.133 nan 8.300 nan 0.000 0.515 207 L N 5.392 126.820 121.223 0.343 0.000 2.404 207 L HA 0.531 4.871 4.340 -0.000 0.000 0.272 207 L C -1.343 175.695 176.870 0.281 0.000 0.980 207 L CA -0.691 54.321 54.840 0.286 0.000 0.836 207 L CB 1.119 43.316 42.059 0.230 0.000 1.238 207 L HN 0.390 nan 8.230 nan 0.000 0.408 208 M N 4.890 124.616 119.600 0.209 0.000 2.149 208 M HA 0.446 4.926 4.480 -0.000 0.000 0.342 208 M C -1.058 175.164 176.300 -0.130 0.000 1.068 208 M CA -0.200 55.100 55.300 0.001 0.000 0.991 208 M CB 1.075 33.642 32.600 -0.055 0.000 1.596 208 M HN 0.529 nan 8.290 nan 0.000 0.439 209 C N 4.017 123.182 119.300 -0.225 0.000 2.345 209 C HA 0.715 5.175 4.460 -0.000 0.000 0.323 209 C C -0.611 174.202 174.990 -0.295 0.000 1.276 209 C CA -0.948 58.025 59.018 -0.075 0.000 1.543 209 C CB 0.028 27.848 27.740 0.133 0.000 2.211 209 C HN 0.721 nan 8.230 nan 0.000 0.493 210 Y N 1.067 121.419 120.300 0.088 0.000 2.409 210 Y HA 0.363 4.913 4.550 -0.000 0.000 0.339 210 Y C 1.612 177.251 175.900 -0.436 0.000 1.033 210 Y CA -0.433 57.608 58.100 -0.098 0.000 1.094 210 Y CB 1.617 40.030 38.460 -0.078 0.000 1.210 210 Y HN 0.767 nan 8.280 nan 0.000 0.456 211 S N 0.903 116.303 115.700 -0.500 0.000 2.399 211 S HA -0.013 4.457 4.470 -0.000 0.000 0.231 211 S C 0.374 174.695 174.600 -0.466 0.000 1.022 211 S CA 0.977 58.565 58.200 -1.019 0.000 0.983 211 S CB -0.114 62.837 63.200 -0.415 0.000 0.803 211 S HN 0.449 nan 8.310 nan 0.000 0.480 212 V N -0.003 119.778 119.914 -0.222 0.000 2.969 212 V HA 0.721 4.841 4.120 -0.000 0.000 0.304 212 V C 0.107 176.140 176.094 -0.101 0.000 1.192 212 V CA -0.624 61.587 62.300 -0.148 0.000 0.962 212 V CB 1.426 33.164 31.823 -0.141 0.000 1.045 212 V HN 0.588 nan 8.190 nan 0.000 0.428 213 A N 4.011 126.752 122.820 -0.131 0.000 2.523 213 A HA 0.723 5.043 4.320 -0.000 0.000 0.251 213 A C 0.649 178.230 177.584 -0.005 0.000 1.706 213 A CA 0.750 52.722 52.037 -0.108 0.000 0.847 213 A CB -0.265 18.636 19.000 -0.166 0.000 1.571 213 A HN 1.672 nan 8.150 nan 0.000 0.625 214 E N -1.403 118.830 120.200 0.055 0.000 2.259 214 E HA 0.425 4.775 4.350 -0.000 0.000 0.281 214 E C 1.187 177.866 176.600 0.132 0.000 1.037 214 E CA 0.278 56.709 56.400 0.052 0.000 0.854 214 E CB -0.411 29.290 29.700 0.003 0.000 1.051 214 E HN 2.487 nan 8.360 nan 0.000 0.409 215 G N 1.128 109.960 108.800 0.054 0.000 2.228 215 G HA2 -0.316 3.644 3.960 -0.000 0.000 0.270 215 G HA3 -0.316 3.644 3.960 -0.000 0.000 0.270 215 G C 0.472 175.380 174.900 0.014 0.000 0.976 215 G CA 0.763 45.871 45.100 0.014 0.000 0.636 215 G HN 0.718 nan 8.290 nan 0.000 0.542 216 Y N -0.476 119.821 120.300 -0.005 0.000 2.385 216 Y HA 0.407 4.957 4.550 -0.000 0.000 0.346 216 Y C 1.126 177.056 175.900 0.050 0.000 1.270 216 Y CA -0.022 58.098 58.100 0.033 0.000 1.472 216 Y CB 0.223 38.698 38.460 0.024 0.000 1.354 216 Y HN 0.284 nan 8.280 nan 0.000 0.611 217 Y N 1.172 121.560 120.300 0.146 0.000 2.578 217 Y HA 0.167 4.717 4.550 -0.000 0.000 0.339 217 Y C 0.190 176.101 175.900 0.018 0.000 1.231 217 Y CA 0.271 58.409 58.100 0.064 0.000 1.461 217 Y CB 0.564 39.070 38.460 0.076 0.000 1.323 217 Y HN 0.477 nan 8.280 nan 0.000 0.590 218 S N 3.872 119.091 115.700 -0.801 0.000 2.568 218 S HA 0.218 4.688 4.470 -0.000 0.000 0.302 218 S C 0.797 174.724 174.600 -1.123 0.000 1.082 218 S CA -0.549 57.165 58.200 -0.810 0.000 1.009 218 S CB 0.405 63.261 63.200 -0.574 0.000 1.069 218 S HN 0.925 nan 8.310 nan 0.000 0.500 219 H N 2.646 121.388 119.070 -0.546 0.000 2.362 219 H HA -0.129 4.427 4.556 -0.000 0.000 0.294 219 H C 0.779 175.609 175.328 -0.831 0.000 1.113 219 H CA 1.289 56.865 56.048 -0.787 0.000 1.253 219 H CB -0.225 29.229 29.762 -0.513 0.000 1.363 219 H HN 0.673 nan 8.280 nan 0.000 0.494 220 R N 1.259 121.567 120.500 -0.321 0.000 1.008 220 R HA -0.185 4.155 4.340 -0.000 0.000 0.429 220 R C -1.089 175.152 176.300 -0.098 0.000 1.364 220 R CA 0.571 56.577 56.100 -0.157 0.000 1.225 220 R CB -0.171 30.039 30.300 -0.149 0.000 3.501 220 R HN 0.556 nan 8.270 nan 0.000 0.510 221 E N 2.082 122.275 120.200 -0.012 0.000 2.259 221 E HA 0.218 4.568 4.350 -0.000 0.000 0.281 221 E C -0.040 176.556 176.600 -0.007 0.000 1.037 221 E CA 0.296 56.687 56.400 -0.014 0.000 0.854 221 E CB 0.978 30.706 29.700 0.047 0.000 1.051 221 E HN 0.469 nan 8.360 nan 0.000 0.409 222 T N 0.010 114.557 114.554 -0.012 0.000 2.897 222 T HA 0.143 4.493 4.350 -0.000 0.000 0.278 222 T C 1.101 175.820 174.700 0.030 0.000 0.981 222 T CA -0.319 61.797 62.100 0.027 0.000 0.973 222 T CB 1.256 70.164 68.868 0.067 0.000 1.092 222 T HN 0.327 nan 8.240 nan 0.000 0.543 223 V N 0.515 120.451 119.914 0.036 0.000 2.913 223 V HA 0.014 4.134 4.120 -0.000 0.000 0.260 223 V C 1.095 177.204 176.094 0.025 0.000 1.098 223 V CA 1.501 63.818 62.300 0.028 0.000 1.121 223 V CB -1.325 30.514 31.823 0.026 0.000 0.714 223 V HN 0.786 nan 8.190 nan 0.000 0.487 224 N N 1.008 119.728 118.700 0.034 0.000 2.268 224 N HA 0.464 5.204 4.740 -0.000 0.000 0.204 224 N C 0.444 175.967 175.510 0.021 0.000 1.124 224 N CA 0.902 53.969 53.050 0.029 0.000 0.838 224 N CB 0.848 39.360 38.487 0.042 0.000 0.994 224 N HN 0.851 nan 8.380 nan 0.000 0.489 225 G N -0.551 108.256 108.800 0.011 0.000 2.566 225 G HA2 -0.145 3.815 3.960 -0.000 0.000 0.599 225 G HA3 -0.145 3.815 3.960 -0.000 0.000 0.599 225 G C -0.528 174.352 174.900 -0.033 0.000 1.292 225 G CA -0.393 44.697 45.100 -0.015 0.000 0.922 225 G HN 0.346 nan 8.290 nan 0.000 0.514 226 S N -0.990 114.641 115.700 -0.116 0.000 2.687 226 S HA 0.588 5.058 4.470 -0.000 0.000 0.283 226 S C 0.953 175.494 174.600 -0.098 0.000 1.170 226 S CA 0.270 58.288 58.200 -0.304 0.000 1.008 226 S CB 1.454 64.201 63.200 -0.755 0.000 1.026 226 S HN 0.862 nan 8.310 nan 0.000 0.541 227 W N 0.352 121.496 121.300 -0.259 0.000 2.335 227 W HA -0.086 4.574 4.660 0.000 0.000 0.311 227 W C 2.250 178.795 176.519 0.044 0.000 1.213 227 W CA 0.836 58.178 57.345 -0.006 0.000 1.274 227 W CB -1.436 28.133 29.460 0.181 0.000 1.148 227 W HN 0.979 nan 8.180 nan 0.000 0.498 228 Y N 0.495 120.915 120.300 0.200 0.000 2.163 228 Y HA -0.209 4.341 4.550 0.000 0.000 0.288 228 Y C 2.278 178.225 175.900 0.078 0.000 1.136 228 Y CA 1.788 60.010 58.100 0.205 0.000 1.147 228 Y CB -0.689 37.983 38.460 0.354 0.000 0.987 228 Y HN -0.258 nan 8.280 nan 0.000 0.509 229 I N 0.346 120.903 120.570 -0.022 0.000 2.353 229 I HA -0.248 3.922 4.170 -0.000 0.000 0.248 229 I C 2.262 178.317 176.117 -0.105 0.000 1.119 229 I CA 1.244 62.479 61.300 -0.108 0.000 1.417 229 I CB -1.378 36.601 38.000 -0.035 0.000 1.078 229 I HN 0.399 nan 8.210 nan 0.000 0.421 230 Q N 0.515 120.287 119.800 -0.047 0.000 2.061 230 Q HA -0.217 4.123 4.340 -0.000 0.000 0.204 230 Q C 1.836 177.798 176.000 -0.064 0.000 0.984 230 Q CA 1.686 57.469 55.803 -0.033 0.000 0.846 230 Q CB 0.022 28.776 28.738 0.027 0.000 0.902 230 Q HN 0.495 nan 8.270 nan 0.000 0.421 231 D N 0.387 120.750 120.400 -0.062 0.000 2.123 231 D HA -0.133 4.507 4.640 -0.000 0.000 0.200 231 D C 1.973 178.190 176.300 -0.139 0.000 0.976 231 D CA 0.595 54.547 54.000 -0.081 0.000 0.831 231 D CB -0.169 40.606 40.800 -0.042 0.000 0.974 231 D HN 0.110 nan 8.370 nan 0.000 0.469 232 L N 1.028 122.105 121.223 -0.243 0.000 2.013 232 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 232 L C 2.297 179.041 176.870 -0.211 0.000 1.073 232 L CA 1.723 56.389 54.840 -0.290 0.000 0.753 232 L CB -0.677 41.111 42.059 -0.452 0.000 0.890 232 L HN 0.031 nan 8.230 nan 0.000 0.432 233 C N -0.322 118.865 119.300 -0.189 0.000 2.440 233 C HA -0.124 4.336 4.460 -0.000 0.000 0.278 233 C C 2.679 177.577 174.990 -0.153 0.000 1.295 233 C CA 0.924 59.833 59.018 -0.182 0.000 1.738 233 C CB -0.888 26.766 27.740 -0.143 0.000 1.987 233 C HN 0.720 nan 8.230 nan 0.000 0.492 234 E N 0.481 120.608 120.200 -0.122 0.000 2.038 234 E HA -0.217 4.133 4.350 -0.000 0.000 0.195 234 E C 2.185 178.718 176.600 -0.111 0.000 1.000 234 E CA 1.385 57.721 56.400 -0.106 0.000 0.803 234 E CB -0.132 29.521 29.700 -0.079 0.000 0.750 234 E HN 0.411 nan 8.360 nan 0.000 0.448 235 M N 0.483 120.040 119.600 -0.073 0.000 2.117 235 M HA -0.148 4.332 4.480 -0.000 0.000 0.262 235 M C 2.541 178.822 176.300 -0.032 0.000 1.065 235 M CA 1.163 56.468 55.300 0.009 0.000 1.114 235 M CB -0.932 31.693 32.600 0.042 0.000 1.361 235 M HN 0.280 nan 8.290 nan 0.000 0.408 236 L N -0.285 120.876 121.223 -0.104 0.000 2.013 236 L HA -0.192 4.148 4.340 -0.000 0.000 0.212 236 L C 2.634 179.417 176.870 -0.146 0.000 1.073 236 L CA 1.590 56.344 54.840 -0.145 0.000 0.753 236 L CB -1.212 40.662 42.059 -0.308 0.000 0.890 236 L HN 0.395 nan 8.230 nan 0.000 0.432 237 G N -0.629 108.071 108.800 -0.166 0.000 2.421 237 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.216 237 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.216 237 G C 1.707 176.506 174.900 -0.169 0.000 1.171 237 G CA 0.866 45.873 45.100 -0.155 0.000 0.775 237 G HN 0.266 nan 8.290 nan 0.000 0.543 238 K N -1.001 119.244 120.400 -0.259 0.000 2.021 238 K HA 0.022 4.342 4.320 -0.000 0.000 0.205 238 K C 1.666 178.002 176.600 -0.440 0.000 1.047 238 K CA 0.898 56.911 56.287 -0.457 0.000 0.943 238 K CB -0.056 31.969 32.500 -0.791 0.000 0.725 238 K HN 0.414 nan 8.250 nan 0.000 0.439 239 Y N -0.919 119.368 120.300 -0.021 0.000 2.481 239 Y HA 0.284 4.834 4.550 -0.000 0.000 0.247 239 Y C 1.744 177.657 175.900 0.021 0.000 1.151 239 Y CA -0.131 57.969 58.100 0.001 0.000 1.238 239 Y CB 0.099 38.552 38.460 -0.011 0.000 1.179 239 Y HN 0.135 nan 8.280 nan 0.000 0.524 240 G N 0.676 109.542 108.800 0.110 0.000 2.513 240 G HA2 -0.335 3.625 3.960 -0.000 0.000 0.219 240 G HA3 -0.335 3.625 3.960 -0.000 0.000 0.219 240 G C 1.785 176.781 174.900 0.160 0.000 1.160 240 G CA 1.762 46.931 45.100 0.115 0.000 0.767 240 G HN 0.456 nan 8.290 nan 0.000 0.571 241 S N 0.636 116.408 115.700 0.121 0.000 2.395 241 S HA -0.034 4.436 4.470 -0.000 0.000 0.225 241 S C 2.518 177.185 174.600 0.112 0.000 1.027 241 S CA 1.441 59.718 58.200 0.129 0.000 0.965 241 S CB -0.205 63.080 63.200 0.141 0.000 0.812 241 S HN 0.400 nan 8.310 nan 0.000 0.482 242 S N 2.300 118.100 115.700 0.167 0.000 2.345 242 S HA 0.215 4.685 4.470 -0.000 0.000 0.219 242 S C 0.850 175.561 174.600 0.184 0.000 1.031 242 S CA 0.399 58.728 58.200 0.216 0.000 0.984 242 S CB -0.568 62.772 63.200 0.233 0.000 0.874 242 S HN 0.354 nan 8.310 nan 0.000 0.451 243 L N 2.059 123.361 121.223 0.131 0.000 2.399 243 L HA 0.343 4.683 4.340 -0.000 0.000 0.266 243 L C 0.702 177.496 176.870 -0.128 0.000 1.114 243 L CA -0.595 54.275 54.840 0.050 0.000 0.804 243 L CB 0.419 42.480 42.059 0.002 0.000 1.146 243 L HN 0.227 nan 8.230 nan 0.000 0.451 244 E N 0.934 120.947 120.200 -0.311 0.000 2.414 244 E HA -0.112 4.238 4.350 -0.000 0.000 0.263 244 E C 0.442 176.911 176.600 -0.218 0.000 1.000 244 E CA 0.148 56.199 56.400 -0.583 0.000 0.914 244 E CB 0.671 30.119 29.700 -0.421 0.000 0.948 244 E HN 0.407 nan 8.360 nan 0.000 0.444 245 F N 3.387 123.131 119.950 -0.344 0.000 2.095 245 F HA -0.259 4.268 4.527 -0.000 0.000 0.298 245 F C 2.480 178.133 175.800 -0.245 0.000 1.104 245 F CA 2.385 60.265 58.000 -0.199 0.000 1.232 245 F CB -0.650 38.274 39.000 -0.127 0.000 0.987 245 F HN 0.610 nan 8.300 nan 0.000 0.475 246 T N -2.677 111.704 114.554 -0.287 0.000 2.867 246 T HA -0.199 4.151 4.350 -0.000 0.000 0.268 246 T C 1.915 176.405 174.700 -0.350 0.000 1.057 246 T CA 1.421 63.212 62.100 -0.515 0.000 1.136 246 T CB -0.653 68.076 68.868 -0.233 0.000 0.874 246 T HN 0.465 nan 8.240 nan 0.000 0.466 247 E N 0.503 120.580 120.200 -0.205 0.000 2.077 247 E HA -0.065 4.285 4.350 -0.000 0.000 0.193 247 E C 2.094 178.584 176.600 -0.184 0.000 0.989 247 E CA 0.991 57.309 56.400 -0.137 0.000 0.800 247 E CB -0.200 29.435 29.700 -0.109 0.000 0.746 247 E HN 0.568 nan 8.360 nan 0.000 0.452 248 L N 0.592 121.667 121.223 -0.247 0.000 2.072 248 L HA -0.133 4.207 4.340 -0.000 0.000 0.205 248 L C 2.302 178.985 176.870 -0.313 0.000 1.079 248 L CA 0.733 55.429 54.840 -0.240 0.000 0.752 248 L CB -0.058 41.893 42.059 -0.180 0.000 0.906 248 L HN 0.183 nan 8.230 nan 0.000 0.436 249 L N -0.727 120.175 121.223 -0.534 0.000 2.046 249 L HA -0.231 4.109 4.340 -0.000 0.000 0.208 249 L C 2.485 179.279 176.870 -0.127 0.000 1.077 249 L CA 1.738 56.288 54.840 -0.485 0.000 0.747 249 L CB -0.933 40.560 42.059 -0.944 0.000 0.896 249 L HN 0.278 nan 8.230 nan 0.000 0.432 250 T N 0.105 114.636 114.554 -0.038 0.000 2.759 250 T HA -0.174 4.176 4.350 -0.000 0.000 0.269 250 T C 1.857 176.574 174.700 0.028 0.000 1.042 250 T CA 1.091 63.262 62.100 0.120 0.000 1.140 250 T CB -0.128 68.806 68.868 0.111 0.000 0.864 250 T HN 0.033 nan 8.240 nan 0.000 0.455 251 L N 0.829 122.025 121.223 -0.045 0.000 2.046 251 L HA -0.008 4.332 4.340 -0.000 0.000 0.208 251 L C 2.567 179.428 176.870 -0.016 0.000 1.077 251 L CA 1.215 56.027 54.840 -0.047 0.000 0.747 251 L CB -1.109 40.895 42.059 -0.091 0.000 0.896 251 L HN 0.151 nan 8.230 nan 0.000 0.432 252 V N -0.223 119.674 119.914 -0.028 0.000 2.515 252 V HA -0.246 3.874 4.120 -0.000 0.000 0.250 252 V C 2.261 178.403 176.094 0.080 0.000 1.058 252 V CA 1.281 63.578 62.300 -0.004 0.000 1.064 252 V CB -0.681 31.101 31.823 -0.069 0.000 0.675 252 V HN 0.456 nan 8.190 nan 0.000 0.461 253 N N 0.415 119.177 118.700 0.104 0.000 2.084 253 N HA -0.186 4.554 4.740 -0.000 0.000 0.190 253 N C 1.961 177.516 175.510 0.075 0.000 1.030 253 N CA 1.674 54.796 53.050 0.120 0.000 0.849 253 N CB -0.404 38.156 38.487 0.122 0.000 1.012 253 N HN 0.466 nan 8.380 nan 0.000 0.423 254 R N 0.992 121.520 120.500 0.047 0.000 2.073 254 R HA 0.024 4.364 4.340 -0.000 0.000 0.229 254 R C 1.871 178.181 176.300 0.018 0.000 1.120 254 R CA 1.014 57.130 56.100 0.026 0.000 0.967 254 R CB 0.080 30.386 30.300 0.011 0.000 0.862 254 R HN -0.001 nan 8.270 nan 0.000 0.436 255 K N 0.164 120.573 120.400 0.014 0.000 2.020 255 K HA -0.134 4.186 4.320 -0.000 0.000 0.212 255 K C 1.998 178.591 176.600 -0.013 0.000 1.050 255 K CA 1.811 58.094 56.287 -0.007 0.000 0.929 255 K CB -0.338 32.157 32.500 -0.008 0.000 0.714 255 K HN 0.126 nan 8.250 nan 0.000 0.443 256 V N 1.364 121.311 119.914 0.057 0.000 2.379 256 V HA -0.176 3.944 4.120 -0.000 0.000 0.245 256 V C 2.332 178.496 176.094 0.117 0.000 1.044 256 V CA 1.974 64.348 62.300 0.123 0.000 1.036 256 V CB -0.583 31.416 31.823 0.294 0.000 0.664 256 V HN 0.425 nan 8.190 nan 0.000 0.453 257 S N -0.344 115.416 115.700 0.100 0.000 2.547 257 S HA -0.150 4.320 4.470 -0.000 0.000 0.235 257 S C 1.609 176.246 174.600 0.061 0.000 0.980 257 S CA 1.088 59.346 58.200 0.098 0.000 0.941 257 S CB -0.268 62.969 63.200 0.062 0.000 0.763 257 S HN 0.749 nan 8.310 nan 0.000 0.532 258 Q N -0.133 119.668 119.800 0.001 0.000 2.350 258 Q HA 0.252 4.592 4.340 -0.000 0.000 0.225 258 Q C 0.150 176.077 176.000 -0.121 0.000 0.878 258 Q CA -0.346 55.435 55.803 -0.036 0.000 0.935 258 Q CB 0.321 29.036 28.738 -0.039 0.000 1.099 258 Q HN 0.388 nan 8.270 nan 0.000 0.527 259 R N 1.474 121.816 120.500 -0.263 0.000 2.697 259 R HA 0.228 4.568 4.340 -0.000 0.000 0.265 259 R C 0.516 176.578 176.300 -0.395 0.000 1.009 259 R CA 0.698 56.420 56.100 -0.629 0.000 1.099 259 R CB 0.006 29.422 30.300 -1.473 0.000 0.965 259 R HN 0.189 nan 8.270 nan 0.000 0.428 272 K N 0.593 120.914 120.400 -0.132 0.000 2.267 272 K HA 0.593 4.913 4.320 -0.000 0.000 0.246 272 K C -0.778 175.824 176.600 0.004 0.000 0.954 272 K CA -0.813 55.354 56.287 -0.200 0.000 0.824 272 K CB 3.196 35.265 32.500 -0.719 0.000 1.167 272 K HN 0.291 nan 8.250 nan 0.000 0.431 273 K N 1.790 122.278 120.400 0.147 0.000 2.345 273 K HA 0.163 4.483 4.320 -0.000 0.000 0.255 273 K C -1.137 175.736 176.600 0.455 0.000 0.934 273 K CA -0.443 56.017 56.287 0.289 0.000 0.801 273 K CB 1.864 34.512 32.500 0.248 0.000 1.137 273 K HN 0.495 nan 8.250 nan 0.000 0.424 274 Q N 3.535 123.606 119.800 0.450 0.000 2.325 274 Q HA 0.349 4.689 4.340 -0.000 0.000 0.262 274 Q C -1.463 174.619 176.000 0.136 0.000 0.968 274 Q CA -0.754 55.264 55.803 0.359 0.000 0.877 274 Q CB 1.502 30.475 28.738 0.392 0.000 1.253 274 Q HN 0.344 nan 8.270 nan 0.000 0.448 275 V N 6.888 126.714 119.914 -0.147 0.000 2.304 275 V HA 0.363 4.483 4.120 -0.000 0.000 0.278 275 V C -2.227 173.727 176.094 -0.235 0.000 1.018 275 V CA -1.774 60.359 62.300 -0.278 0.000 0.814 275 V CB 0.926 32.389 31.823 -0.599 0.000 1.021 275 V HN 0.804 nan 8.190 nan 0.000 0.440 276 P HA 0.281 nan 4.420 nan 0.000 0.272 276 P C -0.441 176.865 177.300 0.010 0.000 1.254 276 P CA -0.217 62.879 63.100 -0.006 0.000 0.795 276 P CB 0.701 32.512 31.700 0.186 0.000 1.022 277 C N 1.287 120.645 119.300 0.097 0.000 3.090 277 C HA 0.860 5.320 4.460 -0.000 0.000 0.305 277 C C -1.768 173.390 174.990 0.280 0.000 1.292 277 C CA -0.471 58.609 59.018 0.103 0.000 1.482 277 C CB 0.138 27.922 27.740 0.073 0.000 1.897 277 C HN 0.576 nan 8.230 nan 0.000 0.469 278 F N 2.326 122.351 119.950 0.124 0.000 2.581 278 F HA 0.814 5.341 4.527 -0.000 0.000 0.311 278 F C -0.512 175.361 175.800 0.121 0.000 1.113 278 F CA -0.806 57.260 58.000 0.111 0.000 0.935 278 F CB 0.790 39.818 39.000 0.047 0.000 1.232 278 F HN 0.805 nan 8.300 nan 0.000 0.445 279 A N 2.564 125.568 122.820 0.308 0.000 2.271 279 A HA 0.668 4.988 4.320 -0.000 0.000 0.317 279 A C -0.541 177.218 177.584 0.291 0.000 1.245 279 A CA -0.537 51.630 52.037 0.216 0.000 0.857 279 A CB 0.821 19.953 19.000 0.220 0.000 1.175 279 A HN 0.974 nan 8.150 nan 0.000 0.512 280 S N 2.405 118.268 115.700 0.271 0.000 2.449 280 S HA 0.600 5.070 4.470 -0.000 0.000 0.310 280 S C 0.147 174.873 174.600 0.211 0.000 1.096 280 S CA -0.496 57.878 58.200 0.289 0.000 1.095 280 S CB 0.507 63.916 63.200 0.349 0.000 1.007 280 S HN 0.623 nan 8.310 nan 0.000 0.474 281 M N 4.830 124.565 119.600 0.225 0.000 2.502 281 M HA 0.358 4.838 4.480 -0.000 0.000 0.351 281 M C -0.632 175.800 176.300 0.220 0.000 1.118 281 M CA -0.098 55.323 55.300 0.202 0.000 0.952 281 M CB 0.383 33.109 32.600 0.210 0.000 1.424 281 M HN 0.459 nan 8.290 nan 0.000 0.529 282 L N 0.276 121.641 121.223 0.237 0.000 2.467 282 L HA 0.121 4.461 4.340 -0.000 0.000 0.270 282 L C 1.414 178.417 176.870 0.223 0.000 1.205 282 L CA 0.263 55.281 54.840 0.298 0.000 0.828 282 L CB 0.512 42.767 42.059 0.327 0.000 1.101 282 L HN 0.356 nan 8.230 nan 0.000 0.479 283 T N -2.487 112.183 114.554 0.194 0.000 3.044 283 T HA 0.286 4.636 4.350 -0.000 0.000 0.260 283 T C 0.357 174.982 174.700 -0.124 0.000 1.019 283 T CA -0.256 61.862 62.100 0.029 0.000 0.921 283 T CB 0.325 69.208 68.868 0.024 0.000 1.053 283 T HN 0.584 nan 8.240 nan 0.000 0.533 284 K N 0.223 120.474 120.400 -0.249 0.000 2.305 284 K HA 0.544 4.864 4.320 -0.000 0.000 0.268 284 K C -1.250 175.278 176.600 -0.119 0.000 1.034 284 K CA -1.179 54.906 56.287 -0.337 0.000 0.879 284 K CB 1.449 33.499 32.500 -0.751 0.000 1.506 284 K HN -0.112 nan 8.250 nan 0.000 0.425 285 K N 0.997 121.358 120.400 -0.064 0.000 2.118 285 K HA 0.376 4.696 4.320 -0.000 0.000 0.264 285 K C -0.762 175.905 176.600 0.112 0.000 1.000 285 K CA -0.474 55.837 56.287 0.040 0.000 0.929 285 K CB 0.691 33.245 32.500 0.090 0.000 1.021 285 K HN 0.302 nan 8.250 nan 0.000 0.463 286 L N 3.625 124.815 121.223 -0.055 0.000 2.342 286 L HA 0.326 4.666 4.340 -0.000 0.000 0.276 286 L C -1.242 175.285 176.870 -0.572 0.000 0.997 286 L CA -0.564 54.145 54.840 -0.217 0.000 0.838 286 L CB 0.799 42.727 42.059 -0.219 0.000 1.224 286 L HN 0.736 nan 8.230 nan 0.000 0.416 287 H N 3.534 122.305 119.070 -0.499 0.000 2.569 287 H HA 0.400 4.956 4.556 -0.000 0.000 0.357 287 H C -0.955 173.870 175.328 -0.840 0.000 1.153 287 H CA -0.175 55.451 56.048 -0.702 0.000 1.193 287 H CB 1.866 31.078 29.762 -0.918 0.000 1.602 287 H HN 0.345 nan 8.280 nan 0.000 0.523 288 F N 2.253 122.042 119.950 -0.268 0.000 2.664 288 F HA 0.260 4.786 4.527 -0.000 0.000 0.322 288 F C -0.599 175.132 175.800 -0.115 0.000 1.324 288 F CA -0.790 57.119 58.000 -0.152 0.000 1.154 288 F CB -0.547 38.402 39.000 -0.086 0.000 1.236 288 F HN 0.354 nan 8.300 nan 0.000 0.532 289 F N 1.345 121.402 119.950 0.179 0.000 2.586 289 F HA 0.213 4.740 4.527 -0.000 0.000 0.344 289 F C -1.168 174.686 175.800 0.091 0.000 1.188 289 F CA -1.703 56.364 58.000 0.110 0.000 1.359 289 F CB -0.485 38.545 39.000 0.052 0.000 1.129 289 F HN 0.095 nan 8.300 nan 0.000 0.609 290 P HA 0.000 nan 4.420 nan 0.000 0.216 290 P CA 0.000 63.185 63.100 0.141 0.000 0.800 290 P CB 0.000 31.763 31.700 0.105 0.000 0.726