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 3ivi_1_C DATA FIRST_RESID 59 DATA SEQUENCE SFVEMVDNLR GKSGQGYYVE MTVGSPPQTL NILVDTGSSN FAVGAAPHPF DATA SEQUENCE LHRYYQRQLS STYRDLRKGV YVPYTQGKWE GELGTDLVSI PHGPNVTVRA DATA SEQUENCE NIAAITESDK FFINGSNWEG ILGLAYAEIA RPDDSLEPFF DSLVKQTHVP DATA SEQUENCE NLFSLQLcGA GXXXXXXXXX XSVGGSMIIG GIDHSLYTGS LWYTPIRREW DATA SEQUENCE YYEVIIVRVE INGQDLKMDc KEYNYDKSIV DSGTTNLRLP KKVFEAAVKS DATA SEQUENCE IKAASSTEKF PDGFWLGEQL VCWQAGTTPW NIFPVISLYL MGEVTNQSFR DATA SEQUENCE ITILPQQYLR PVEDXXXXXX DCYKFAISQS STGTVMGAVI MEGFYVVFDR DATA SEQUENCE ARKRIGFAVS AcHVHDEFRT AAVEGPFVTL DMEDcGYNI 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 59 S HA 0.000 nan 4.470 nan 0.000 0.327 59 S C 0.000 174.440 174.600 -0.266 0.000 1.055 59 S CA 0.000 58.088 58.200 -0.187 0.000 1.107 59 S CB 0.000 63.134 63.200 -0.110 0.000 0.593 60 F N -1.788 118.205 119.950 0.072 0.000 1.945 60 F HA -0.191 4.336 4.527 -0.000 0.000 0.579 60 F C 1.553 177.400 175.800 0.078 0.000 0.494 60 F CA 0.411 58.466 58.000 0.091 0.000 1.973 60 F CB -1.311 37.754 39.000 0.109 0.000 2.792 60 F HN 0.482 nan 8.300 nan 0.000 0.244 61 V N 1.956 122.011 119.914 0.236 0.000 2.568 61 V HA -0.234 3.886 4.120 -0.000 0.000 0.253 61 V C 1.773 177.945 176.094 0.131 0.000 1.072 61 V CA 2.875 65.262 62.300 0.144 0.000 1.084 61 V CB -0.301 31.576 31.823 0.090 0.000 0.676 61 V HN 0.395 nan 8.190 nan 0.000 0.469 62 E N -0.486 119.801 120.200 0.146 0.000 2.153 62 E HA -0.236 4.114 4.350 -0.000 0.000 0.194 62 E C 2.002 178.709 176.600 0.177 0.000 0.988 62 E CA 1.635 58.126 56.400 0.151 0.000 0.811 62 E CB -0.204 29.580 29.700 0.140 0.000 0.746 62 E HN 0.599 nan 8.360 nan 0.000 0.466 63 M N 0.679 120.387 119.600 0.180 0.000 2.556 63 M HA 0.052 4.532 4.480 -0.000 0.000 0.245 63 M C 0.401 176.762 176.300 0.103 0.000 1.128 63 M CA 0.015 55.410 55.300 0.158 0.000 1.069 63 M CB 0.696 33.396 32.600 0.166 0.000 1.469 63 M HN -0.177 nan 8.290 nan 0.000 0.494 64 V N 2.242 122.210 119.914 0.090 0.000 2.655 64 V HA -0.071 4.049 4.120 -0.000 0.000 0.300 64 V C 0.543 176.643 176.094 0.010 0.000 1.044 64 V CA 0.731 63.058 62.300 0.046 0.000 1.095 64 V CB 0.651 32.499 31.823 0.042 0.000 0.952 64 V HN 0.551 nan 8.190 nan 0.000 0.485 65 D N 3.084 123.480 120.400 -0.007 0.000 2.907 65 D HA -0.175 4.465 4.640 -0.000 0.000 0.226 65 D C 0.922 177.186 176.300 -0.060 0.000 1.141 65 D CA 1.092 55.073 54.000 -0.032 0.000 0.779 65 D CB -0.847 39.930 40.800 -0.038 0.000 1.095 65 D HN 0.864 nan 8.370 nan 0.000 0.430 66 N N 0.026 118.705 118.700 -0.035 0.000 2.336 66 N HA 0.040 4.780 4.740 -0.000 0.000 0.189 66 N C 0.290 175.783 175.510 -0.028 0.000 1.113 66 N CA 0.175 53.199 53.050 -0.043 0.000 0.858 66 N CB 0.034 38.547 38.487 0.045 0.000 0.970 66 N HN 0.394 nan 8.380 nan 0.000 0.471 67 L N 0.219 121.418 121.223 -0.039 0.000 2.346 67 L HA 0.569 4.909 4.340 -0.000 0.000 0.274 67 L C 0.042 176.830 176.870 -0.137 0.000 1.007 67 L CA -0.875 53.925 54.840 -0.065 0.000 0.818 67 L CB 1.730 43.794 42.059 0.009 0.000 1.284 67 L HN -0.080 nan 8.230 nan 0.000 0.424 68 R N 0.577 120.835 120.500 -0.403 0.000 2.922 68 R HA 0.934 5.274 4.340 -0.000 0.000 0.256 68 R C -0.611 175.178 176.300 -0.852 0.000 1.138 68 R CA -0.705 55.089 56.100 -0.510 0.000 0.995 68 R CB 2.155 32.197 30.300 -0.430 0.000 1.226 68 R HN 0.797 nan 8.270 nan 0.000 0.481 69 G N 0.089 108.565 108.800 -0.541 0.000 2.325 69 G HA2 0.289 4.249 3.960 -0.000 0.000 0.297 69 G HA3 0.289 4.249 3.960 -0.000 0.000 0.297 69 G C -1.918 172.883 174.900 -0.164 0.000 1.448 69 G CA -0.902 43.984 45.100 -0.356 0.000 0.838 69 G HN 0.155 nan 8.290 nan 0.000 0.579 70 K N 0.338 120.701 120.400 -0.061 0.000 2.203 70 K HA 0.694 5.014 4.320 -0.000 0.000 0.251 70 K C 0.278 176.817 176.600 -0.103 0.000 0.944 70 K CA -0.799 55.458 56.287 -0.050 0.000 0.829 70 K CB 1.823 34.331 32.500 0.013 0.000 1.125 70 K HN 0.523 nan 8.250 nan 0.000 0.430 71 S N 0.258 115.913 115.700 -0.076 0.000 2.563 71 S HA 0.196 4.666 4.470 -0.000 0.000 0.294 71 S C 1.214 175.800 174.600 -0.023 0.000 1.279 71 S CA 1.536 59.704 58.200 -0.053 0.000 1.069 71 S CB -0.420 62.776 63.200 -0.006 0.000 0.828 71 S HN 0.815 nan 8.310 nan 0.000 0.497 72 G N 3.844 112.639 108.800 -0.008 0.000 2.175 72 G HA2 -0.268 3.692 3.960 -0.000 0.000 0.265 72 G HA3 -0.268 3.692 3.960 -0.000 0.000 0.265 72 G C 0.329 175.247 174.900 0.030 0.000 0.979 72 G CA 0.847 45.960 45.100 0.021 0.000 0.663 72 G HN 0.763 nan 8.290 nan 0.000 0.533 73 Q N -0.487 119.328 119.800 0.025 0.000 2.135 73 Q HA 0.465 4.805 4.340 -0.000 0.000 0.222 73 Q C 1.068 177.162 176.000 0.157 0.000 0.808 73 Q CA 0.103 55.978 55.803 0.120 0.000 1.049 73 Q CB 1.293 30.112 28.738 0.134 0.000 1.168 73 Q HN 1.612 nan 8.270 nan 0.000 0.483 74 G N 0.906 109.707 108.800 0.002 0.000 2.781 74 G HA2 -0.274 3.686 3.960 -0.000 0.000 0.683 74 G HA3 -0.274 3.686 3.960 -0.000 0.000 0.683 74 G C -1.235 173.566 174.900 -0.166 0.000 1.390 74 G CA -0.862 44.214 45.100 -0.040 0.000 0.850 74 G HN 0.193 nan 8.290 nan 0.000 0.557 75 Y N 0.158 120.409 120.300 -0.083 0.000 2.352 75 Y HA 0.661 5.211 4.550 -0.000 0.000 0.339 75 Y C 0.619 176.449 175.900 -0.116 0.000 0.992 75 Y CA -0.348 57.674 58.100 -0.130 0.000 1.100 75 Y CB 1.826 40.216 38.460 -0.117 0.000 1.192 75 Y HN 0.799 nan 8.280 nan 0.000 0.458 76 Y N 0.298 120.620 120.300 0.038 0.000 2.562 76 Y HA 0.850 5.400 4.550 -0.000 0.000 0.343 76 Y C -1.584 174.333 175.900 0.028 0.000 1.025 76 Y CA -1.818 56.274 58.100 -0.012 0.000 1.082 76 Y CB 1.004 39.476 38.460 0.021 0.000 1.264 76 Y HN 0.407 nan 8.280 nan 0.000 0.478 77 V N 1.679 121.728 119.914 0.225 0.000 2.823 77 V HA 0.381 4.501 4.120 -0.000 0.000 0.312 77 V C -0.763 175.444 176.094 0.188 0.000 1.072 77 V CA -0.889 61.501 62.300 0.151 0.000 0.937 77 V CB 1.795 33.645 31.823 0.045 0.000 1.013 77 V HN 0.984 nan 8.190 nan 0.000 0.430 78 E N 5.373 125.687 120.200 0.190 0.000 2.338 78 E HA 0.466 4.816 4.350 -0.000 0.000 0.272 78 E C -0.811 175.848 176.600 0.097 0.000 1.029 78 E CA -0.140 56.358 56.400 0.164 0.000 0.872 78 E CB 0.800 30.622 29.700 0.204 0.000 1.015 78 E HN 0.666 nan 8.360 nan 0.000 0.417 79 M N 2.224 121.863 119.600 0.065 0.000 2.593 79 M HA 0.322 4.802 4.480 -0.000 0.000 0.290 79 M C -0.651 175.672 176.300 0.038 0.000 1.244 79 M CA -0.968 54.349 55.300 0.028 0.000 0.857 79 M CB 2.462 35.053 32.600 -0.014 0.000 1.738 79 M HN 0.552 nan 8.290 nan 0.000 0.461 80 T N -0.765 113.809 114.554 0.033 0.000 2.912 80 T HA 0.858 5.208 4.350 -0.000 0.000 0.288 80 T C -0.796 173.927 174.700 0.037 0.000 1.030 80 T CA -0.775 61.345 62.100 0.034 0.000 1.020 80 T CB 1.771 70.659 68.868 0.033 0.000 1.056 80 T HN 0.447 nan 8.240 nan 0.000 0.480 81 V N 1.304 121.228 119.914 0.016 0.000 2.808 81 V HA 0.817 4.937 4.120 -0.000 0.000 0.308 81 V C 0.740 176.874 176.094 0.067 0.000 1.099 81 V CA 0.313 62.602 62.300 -0.019 0.000 0.920 81 V CB 1.017 32.674 31.823 -0.277 0.000 1.014 81 V HN 1.669 nan 8.190 nan 0.000 0.425 82 G N 4.217 113.091 108.800 0.123 0.000 2.760 82 G HA2 -0.007 3.953 3.960 -0.000 0.000 0.246 82 G HA3 -0.007 3.953 3.960 -0.000 0.000 0.246 82 G C -0.421 174.551 174.900 0.120 0.000 1.359 82 G CA -0.222 44.987 45.100 0.183 0.000 0.861 82 G HN 1.198 nan 8.290 nan 0.000 0.541 83 S N 2.052 117.819 115.700 0.112 0.000 2.733 83 S HA 0.683 5.153 4.470 -0.000 0.000 0.294 83 S C -2.419 172.218 174.600 0.062 0.000 1.149 83 S CA -0.623 57.622 58.200 0.076 0.000 1.034 83 S CB 2.747 65.989 63.200 0.069 0.000 1.015 83 S HN 0.805 nan 8.310 nan 0.000 0.486 84 P HA 0.247 nan 4.420 nan 0.000 0.270 84 P C -2.767 174.562 177.300 0.049 0.000 1.223 84 P CA -1.410 61.714 63.100 0.039 0.000 0.785 84 P CB -0.791 30.924 31.700 0.025 0.000 0.923 85 P HA 0.072 nan 4.420 nan 0.000 0.265 85 P C -0.637 176.687 177.300 0.041 0.000 1.193 85 P CA 0.484 63.612 63.100 0.046 0.000 0.765 85 P CB 0.447 32.168 31.700 0.035 0.000 0.823 86 Q N 1.134 120.964 119.800 0.049 0.000 2.341 86 Q HA 0.300 4.640 4.340 -0.000 0.000 0.268 86 Q C -0.346 175.671 176.000 0.027 0.000 1.013 86 Q CA -0.503 55.324 55.803 0.040 0.000 0.798 86 Q CB 1.355 30.138 28.738 0.075 0.000 1.253 86 Q HN 0.357 nan 8.270 nan 0.000 0.457 87 T N 3.800 118.367 114.554 0.021 0.000 2.851 87 T HA 0.435 4.785 4.350 -0.000 0.000 0.298 87 T C -0.177 174.534 174.700 0.018 0.000 0.977 87 T CA -0.032 62.083 62.100 0.025 0.000 1.126 87 T CB 0.196 69.082 68.868 0.031 0.000 0.916 87 T HN 0.337 nan 8.240 nan 0.000 0.529 88 L N 3.303 124.541 121.223 0.025 0.000 2.445 88 L HA 0.461 4.801 4.340 -0.000 0.000 0.262 88 L C -0.425 176.467 176.870 0.036 0.000 0.974 88 L CA -1.238 53.612 54.840 0.017 0.000 0.822 88 L CB 2.095 44.162 42.059 0.013 0.000 1.339 88 L HN 0.446 nan 8.230 nan 0.000 0.409 89 N N 3.187 121.888 118.700 0.002 0.000 2.434 89 N HA 0.491 5.231 4.740 -0.000 0.000 0.272 89 N C -0.961 174.593 175.510 0.073 0.000 1.040 89 N CA -0.281 52.774 53.050 0.008 0.000 0.956 89 N CB 1.783 40.108 38.487 -0.270 0.000 1.108 89 N HN 0.317 nan 8.380 nan 0.000 0.481 90 I N 2.610 123.257 120.570 0.128 0.000 2.418 90 I HA 0.264 4.434 4.170 -0.000 0.000 0.287 90 I C 0.324 176.452 176.117 0.018 0.000 1.008 90 I CA -0.760 60.598 61.300 0.096 0.000 1.104 90 I CB 1.576 39.639 38.000 0.106 0.000 1.264 90 I HN 0.303 nan 8.210 nan 0.000 0.438 91 L N 6.849 127.952 121.223 -0.200 0.000 2.499 91 L HA 0.156 4.496 4.340 -0.000 0.000 0.273 91 L C -0.268 176.475 176.870 -0.212 0.000 1.195 91 L CA 0.050 54.656 54.840 -0.389 0.000 0.882 91 L CB 0.785 42.234 42.059 -1.018 0.000 1.133 91 L HN 0.326 nan 8.230 nan 0.000 0.483 92 V N 4.866 124.691 119.914 -0.148 0.000 2.368 92 V HA 0.199 4.319 4.120 -0.000 0.000 0.266 92 V C -0.367 175.645 176.094 -0.137 0.000 1.045 92 V CA -0.199 62.013 62.300 -0.146 0.000 0.899 92 V CB 1.068 32.816 31.823 -0.125 0.000 1.006 92 V HN 0.684 nan 8.190 nan 0.000 0.470 93 D N 3.247 123.570 120.400 -0.129 0.000 2.440 93 D HA 0.235 4.875 4.640 -0.000 0.000 0.252 93 D C 1.026 177.302 176.300 -0.041 0.000 1.180 93 D CA -0.248 53.713 54.000 -0.065 0.000 0.894 93 D CB 1.847 42.637 40.800 -0.018 0.000 1.111 93 D HN 0.572 nan 8.370 nan 0.000 0.544 94 T N -0.090 114.439 114.554 -0.041 0.000 3.194 94 T HA 0.174 4.524 4.350 -0.000 0.000 0.251 94 T C 1.433 176.265 174.700 0.219 0.000 1.132 94 T CA 0.251 62.376 62.100 0.042 0.000 1.028 94 T CB 0.184 68.949 68.868 -0.173 0.000 0.976 94 T HN 0.286 nan 8.240 nan 0.000 0.535 95 G N 0.799 109.698 108.800 0.165 0.000 3.233 95 G HA2 0.443 4.403 3.960 -0.000 0.000 0.234 95 G HA3 0.443 4.403 3.960 -0.000 0.000 0.234 95 G C 0.297 175.342 174.900 0.242 0.000 1.137 95 G CA 0.129 45.359 45.100 0.216 0.000 0.763 95 G HN 0.776 nan 8.290 nan 0.000 0.549 96 S N -1.949 113.861 115.700 0.183 0.000 2.656 96 S HA 0.633 5.103 4.470 -0.000 0.000 0.273 96 S C -0.135 174.526 174.600 0.101 0.000 1.168 96 S CA -0.280 58.013 58.200 0.155 0.000 0.817 96 S CB 1.743 65.109 63.200 0.276 0.000 1.146 96 S HN -0.048 nan 8.310 nan 0.000 0.475 97 S N 0.171 115.923 115.700 0.085 0.000 2.937 97 S HA 0.382 4.852 4.470 -0.000 0.000 0.252 97 S C -0.586 174.105 174.600 0.150 0.000 1.022 97 S CA -0.485 57.768 58.200 0.088 0.000 1.079 97 S CB -0.425 62.799 63.200 0.041 0.000 1.035 97 S HN 0.676 nan 8.310 nan 0.000 0.594 98 N N 1.305 120.130 118.700 0.209 0.000 2.430 98 N HA 0.475 5.215 4.740 -0.000 0.000 0.292 98 N C -1.317 174.413 175.510 0.366 0.000 1.051 98 N CA -0.437 52.788 53.050 0.292 0.000 0.917 98 N CB 1.093 39.794 38.487 0.357 0.000 1.164 98 N HN 0.295 nan 8.380 nan 0.000 0.484 99 F N 2.129 122.168 119.950 0.150 0.000 2.391 99 F HA 0.682 5.209 4.527 -0.000 0.000 0.359 99 F C -0.453 175.366 175.800 0.030 0.000 1.122 99 F CA -0.626 57.415 58.000 0.068 0.000 1.120 99 F CB 0.362 39.391 39.000 0.047 0.000 1.142 99 F HN 0.460 nan 8.300 nan 0.000 0.483 100 A N 5.611 128.274 122.820 -0.262 0.000 2.475 100 A HA 0.771 5.091 4.320 -0.000 0.000 0.301 100 A C -1.488 175.803 177.584 -0.487 0.000 1.059 100 A CA -0.534 51.184 52.037 -0.531 0.000 0.710 100 A CB 1.795 20.292 19.000 -0.838 0.000 1.288 100 A HN 1.013 nan 8.150 nan 0.000 0.408 101 V N -0.679 118.974 119.914 -0.435 0.000 2.841 101 V HA 0.902 5.022 4.120 -0.000 0.000 0.310 101 V C 0.359 176.446 176.094 -0.011 0.000 1.090 101 V CA -0.222 61.974 62.300 -0.173 0.000 0.930 101 V CB 1.210 32.882 31.823 -0.251 0.000 1.014 101 V HN 1.838 nan 8.190 nan 0.000 0.425 102 G N 1.949 110.853 108.800 0.173 0.000 2.265 102 G HA2 0.502 4.462 3.960 -0.000 0.000 0.240 102 G HA3 0.502 4.462 3.960 -0.000 0.000 0.240 102 G C 0.539 175.520 174.900 0.135 0.000 1.270 102 G CA 0.234 45.429 45.100 0.159 0.000 0.901 102 G HN 2.076 nan 8.290 nan 0.000 0.507 103 A N 1.322 124.192 122.820 0.082 0.000 2.592 103 A HA 0.786 5.106 4.320 -0.000 0.000 0.290 103 A C 0.577 178.143 177.584 -0.031 0.000 0.998 103 A CA 0.771 52.884 52.037 0.126 0.000 0.983 103 A CB 0.105 19.141 19.000 0.060 0.000 1.240 103 A HN 2.032 nan 8.150 nan 0.000 0.535 104 A N -0.066 122.549 122.820 -0.341 0.000 2.605 104 A HA 0.736 5.056 4.320 -0.000 0.000 0.294 104 A C -3.331 173.776 177.584 -0.796 0.000 1.062 104 A CA -1.222 50.465 52.037 -0.584 0.000 0.682 104 A CB 0.389 19.257 19.000 -0.220 0.000 1.278 104 A HN 0.019 nan 8.150 nan 0.000 0.410 105 P HA 0.265 nan 4.420 nan 0.000 0.265 105 P C -0.768 176.412 177.300 -0.199 0.000 1.187 105 P CA 0.574 63.388 63.100 -0.476 0.000 0.766 105 P CB 0.202 31.738 31.700 -0.274 0.000 0.820 106 H N 2.409 121.327 119.070 -0.254 0.000 2.974 106 H HA 0.204 4.760 4.556 -0.000 0.000 0.366 106 H C -2.035 173.178 175.328 -0.192 0.000 1.155 106 H CA -1.754 54.169 56.048 -0.207 0.000 1.186 106 H CB 2.223 31.861 29.762 -0.207 0.000 1.799 106 H HN 0.166 nan 8.280 nan 0.000 0.541 107 P HA -0.034 nan 4.420 nan 0.000 0.220 107 P C 0.846 178.217 177.300 0.119 0.000 1.148 107 P CA 1.223 64.194 63.100 -0.215 0.000 0.803 107 P CB 0.013 31.456 31.700 -0.428 0.000 0.782 108 F N -1.931 118.125 119.950 0.177 0.000 2.727 108 F HA 0.191 4.718 4.527 -0.000 0.000 0.302 108 F C 0.940 176.684 175.800 -0.094 0.000 1.097 108 F CA -0.636 57.409 58.000 0.074 0.000 1.330 108 F CB 0.218 39.268 39.000 0.084 0.000 1.084 108 F HN -0.233 nan 8.300 nan 0.000 0.578 109 L N 0.444 121.674 121.223 0.012 0.000 2.275 109 L HA 0.242 4.582 4.340 -0.000 0.000 0.288 109 L C 0.878 177.781 176.870 0.054 0.000 1.046 109 L CA -0.301 54.419 54.840 -0.200 0.000 0.805 109 L CB 1.146 42.993 42.059 -0.354 0.000 1.193 109 L HN 0.214 nan 8.230 nan 0.000 0.426 110 H N 2.691 121.711 119.070 -0.083 0.000 2.448 110 H HA 0.085 4.641 4.556 -0.000 0.000 0.292 110 H C 0.365 175.691 175.328 -0.003 0.000 1.035 110 H CA 0.015 56.041 56.048 -0.037 0.000 1.349 110 H CB 0.320 30.049 29.762 -0.055 0.000 1.425 110 H HN 0.513 nan 8.280 nan 0.000 0.539 111 R N 0.027 120.570 120.500 0.073 0.000 2.831 111 R HA 0.425 4.765 4.340 -0.000 0.000 0.266 111 R C -1.858 174.510 176.300 0.114 0.000 1.051 111 R CA -1.050 55.085 56.100 0.057 0.000 0.943 111 R CB 1.722 32.015 30.300 -0.012 0.000 1.228 111 R HN 0.160 nan 8.270 nan 0.000 0.467 112 Y N -2.513 117.759 120.300 -0.048 0.000 2.624 112 Y HA 0.427 4.977 4.550 -0.000 0.000 0.334 112 Y C -1.746 174.180 175.900 0.043 0.000 1.155 112 Y CA -1.685 56.396 58.100 -0.032 0.000 1.046 112 Y CB 0.708 39.130 38.460 -0.063 0.000 1.316 112 Y HN 0.597 nan 8.280 nan 0.000 0.457 113 Y N 3.210 123.537 120.300 0.045 0.000 2.569 113 Y HA 0.282 4.832 4.550 -0.000 0.000 0.332 113 Y C -0.491 175.391 175.900 -0.031 0.000 1.120 113 Y CA -0.464 57.614 58.100 -0.035 0.000 1.416 113 Y CB 0.759 39.198 38.460 -0.034 0.000 1.210 113 Y HN 0.694 nan 8.280 nan 0.000 0.528 114 Q N 7.437 127.082 119.800 -0.259 0.000 2.462 114 Q HA 0.266 4.606 4.340 -0.000 0.000 0.247 114 Q C 0.865 176.544 176.000 -0.535 0.000 1.044 114 Q CA -0.480 55.108 55.803 -0.358 0.000 0.803 114 Q CB 1.100 29.672 28.738 -0.276 0.000 1.190 114 Q HN 0.817 nan 8.270 nan 0.000 0.507 115 R N 1.083 121.079 120.500 -0.839 0.000 2.127 115 R HA -0.197 4.143 4.340 -0.000 0.000 0.238 115 R C 2.194 178.197 176.300 -0.494 0.000 1.134 115 R CA 1.436 56.974 56.100 -0.937 0.000 0.975 115 R CB 0.098 29.566 30.300 -1.387 0.000 0.865 115 R HN 0.573 nan 8.270 nan 0.000 0.447 116 Q N 1.207 120.807 119.800 -0.333 0.000 2.291 116 Q HA -0.138 4.202 4.340 -0.000 0.000 0.205 116 Q C 1.505 177.447 176.000 -0.095 0.000 0.970 116 Q CA 1.497 57.203 55.803 -0.162 0.000 0.876 116 Q CB -0.102 28.565 28.738 -0.117 0.000 0.935 116 Q HN 0.439 nan 8.270 nan 0.000 0.455 117 L N 1.097 122.253 121.223 -0.112 0.000 2.591 117 L HA 0.207 4.547 4.340 -0.000 0.000 0.228 117 L C 0.879 177.743 176.870 -0.011 0.000 1.133 117 L CA -0.108 54.698 54.840 -0.057 0.000 0.880 117 L CB 0.303 42.320 42.059 -0.069 0.000 1.033 117 L HN 0.019 nan 8.230 nan 0.000 0.450 118 S N -0.805 114.897 115.700 0.004 0.000 2.437 118 S HA 0.188 4.658 4.470 -0.000 0.000 0.305 118 S C 1.105 175.773 174.600 0.113 0.000 1.109 118 S CA -0.399 57.853 58.200 0.087 0.000 1.099 118 S CB 1.486 64.790 63.200 0.172 0.000 1.004 118 S HN 0.272 nan 8.310 nan 0.000 0.475 119 S N 2.901 118.659 115.700 0.097 0.000 2.496 119 S HA -0.057 4.413 4.470 -0.000 0.000 0.224 119 S C 1.351 176.012 174.600 0.103 0.000 0.996 119 S CA 1.006 59.258 58.200 0.088 0.000 0.927 119 S CB -0.618 62.618 63.200 0.059 0.000 0.774 119 S HN 0.850 nan 8.310 nan 0.000 0.524 120 T N -1.920 112.711 114.554 0.127 0.000 3.069 120 T HA 0.242 4.592 4.350 -0.000 0.000 0.252 120 T C 0.202 174.993 174.700 0.151 0.000 1.053 120 T CA -0.610 61.559 62.100 0.115 0.000 0.964 120 T CB -0.707 68.222 68.868 0.102 0.000 1.005 120 T HN 0.461 nan 8.240 nan 0.000 0.532 121 Y N 2.983 123.334 120.300 0.084 0.000 2.411 121 Y HA 0.468 5.018 4.550 -0.000 0.000 0.333 121 Y C 0.034 175.975 175.900 0.068 0.000 1.186 121 Y CA -1.038 57.122 58.100 0.100 0.000 1.381 121 Y CB 0.530 39.040 38.460 0.083 0.000 1.273 121 Y HN 0.036 nan 8.280 nan 0.000 0.546 122 R N 4.500 124.484 120.500 -0.859 0.000 2.538 122 R HA 0.171 4.511 4.340 -0.000 0.000 0.292 122 R C -1.694 174.027 176.300 -0.964 0.000 1.008 122 R CA -1.055 54.610 56.100 -0.725 0.000 0.896 122 R CB 1.314 31.445 30.300 -0.281 0.000 1.187 122 R HN 0.648 nan 8.270 nan 0.000 0.440 123 D N 2.795 122.765 120.400 -0.717 0.000 2.348 123 D HA 0.069 4.709 4.640 -0.000 0.000 0.253 123 D C 0.642 176.873 176.300 -0.115 0.000 1.161 123 D CA -0.012 53.828 54.000 -0.266 0.000 0.876 123 D CB 1.171 41.978 40.800 0.011 0.000 1.160 123 D HN 0.476 nan 8.370 nan 0.000 0.459 124 L N 3.349 124.553 121.223 -0.032 0.000 2.558 124 L HA 0.175 4.515 4.340 -0.000 0.000 0.225 124 L C 0.865 177.751 176.870 0.026 0.000 1.128 124 L CA -0.029 54.812 54.840 0.000 0.000 0.868 124 L CB -0.083 41.993 42.059 0.028 0.000 1.006 124 L HN 0.524 nan 8.230 nan 0.000 0.454 125 R N 0.490 121.015 120.500 0.043 0.000 3.416 125 R HA -0.200 4.140 4.340 -0.000 0.000 0.263 125 R C -0.289 176.040 176.300 0.049 0.000 1.053 125 R CA 0.613 56.742 56.100 0.048 0.000 0.705 125 R CB -1.512 28.808 30.300 0.032 0.000 1.124 125 R HN 0.184 nan 8.270 nan 0.000 0.444 126 K N -0.693 119.745 120.400 0.063 0.000 2.501 126 K HA 0.478 4.798 4.320 -0.000 0.000 0.252 126 K C 0.050 176.700 176.600 0.083 0.000 0.934 126 K CA -0.113 56.213 56.287 0.064 0.000 0.797 126 K CB 1.905 34.441 32.500 0.060 0.000 1.270 126 K HN 0.176 nan 8.250 nan 0.000 0.431 127 G N 0.902 109.750 108.800 0.080 0.000 2.562 127 G HA2 0.547 4.507 3.960 -0.000 0.000 0.275 127 G HA3 0.547 4.507 3.960 -0.000 0.000 0.275 127 G C -1.210 173.763 174.900 0.122 0.000 1.196 127 G CA -0.394 44.767 45.100 0.101 0.000 0.908 127 G HN 0.415 nan 8.290 nan 0.000 0.524 128 V N 0.256 120.271 119.914 0.169 0.000 3.048 128 V HA 0.718 4.838 4.120 -0.000 0.000 0.303 128 V C -2.129 174.094 176.094 0.216 0.000 1.214 128 V CA -0.948 61.464 62.300 0.186 0.000 0.984 128 V CB 1.926 33.892 31.823 0.238 0.000 1.054 128 V HN 0.918 nan 8.190 nan 0.000 0.430 129 Y N 4.876 125.118 120.300 -0.097 0.000 2.457 129 Y HA 0.813 5.363 4.550 -0.000 0.000 0.343 129 Y C -1.459 174.117 175.900 -0.541 0.000 0.994 129 Y CA -0.680 57.257 58.100 -0.272 0.000 1.031 129 Y CB 2.308 40.667 38.460 -0.169 0.000 1.246 129 Y HN 0.511 nan 8.280 nan 0.000 0.449 130 V N 8.259 127.193 119.914 -1.633 0.000 2.482 130 V HA 0.481 4.601 4.120 -0.000 0.000 0.295 130 V C -2.606 172.468 176.094 -1.699 0.000 1.026 130 V CA -1.637 59.691 62.300 -1.620 0.000 0.856 130 V CB 1.908 32.651 31.823 -1.801 0.000 1.001 130 V HN 0.667 nan 8.190 nan 0.000 0.424 131 P HA 0.496 nan 4.420 nan 0.000 0.301 131 P C -1.317 175.634 177.300 -0.581 0.000 1.338 131 P CA -0.328 62.325 63.100 -0.745 0.000 0.834 131 P CB 1.142 32.627 31.700 -0.358 0.000 0.967 132 Y N 0.349 120.524 120.300 -0.207 0.000 2.613 132 Y HA 0.258 4.808 4.550 -0.000 0.000 0.359 132 Y C 2.532 178.410 175.900 -0.036 0.000 1.289 132 Y CA -0.288 57.764 58.100 -0.079 0.000 1.460 132 Y CB -0.635 37.828 38.460 0.005 0.000 1.622 132 Y HN 0.170 nan 8.280 nan 0.000 0.631 133 T N -0.459 114.204 114.554 0.181 0.000 2.684 133 T HA -0.229 4.121 4.350 -0.000 0.000 0.267 133 T C 1.493 176.240 174.700 0.078 0.000 1.036 133 T CA 2.243 64.395 62.100 0.086 0.000 1.148 133 T CB -0.145 68.762 68.868 0.065 0.000 0.863 133 T HN 0.601 nan 8.240 nan 0.000 0.436 134 Q N -0.769 119.097 119.800 0.111 0.000 2.577 134 Q HA 0.285 4.625 4.340 -0.000 0.000 0.242 134 Q C 1.187 177.268 176.000 0.135 0.000 0.818 134 Q CA 0.120 55.983 55.803 0.101 0.000 0.962 134 Q CB 0.317 29.107 28.738 0.087 0.000 1.272 134 Q HN 0.429 nan 8.270 nan 0.000 0.593 135 G N 1.258 110.173 108.800 0.193 0.000 2.599 135 G HA2 0.458 4.418 3.960 -0.000 0.000 0.264 135 G HA3 0.458 4.418 3.960 -0.000 0.000 0.264 135 G C -1.073 173.978 174.900 0.253 0.000 1.200 135 G CA -0.189 45.065 45.100 0.256 0.000 0.896 135 G HN 0.320 nan 8.290 nan 0.000 0.536 136 K N -0.867 119.633 120.400 0.166 0.000 2.625 136 K HA 0.480 4.800 4.320 -0.000 0.000 0.284 136 K C -1.441 175.087 176.600 -0.121 0.000 0.984 136 K CA -1.144 55.066 56.287 -0.129 0.000 0.865 136 K CB 1.649 34.062 32.500 -0.145 0.000 1.468 136 K HN 0.845 nan 8.250 nan 0.000 0.407 137 W N 0.606 121.726 121.300 -0.300 0.000 3.137 137 W HA 0.509 5.169 4.660 -0.000 0.000 0.324 137 W C -1.521 174.927 176.519 -0.118 0.000 1.253 137 W CA -0.731 56.467 57.345 -0.245 0.000 1.183 137 W CB 1.094 30.265 29.460 -0.482 0.000 1.424 137 W HN 0.884 nan 8.180 nan 0.000 0.566 138 E N 1.341 121.813 120.200 0.454 0.000 2.336 138 E HA 0.878 5.227 4.350 -0.000 0.000 0.267 138 E C -0.428 176.416 176.600 0.407 0.000 0.906 138 E CA -0.877 55.776 56.400 0.422 0.000 0.781 138 E CB 2.770 32.643 29.700 0.289 0.000 1.261 138 E HN 0.783 nan 8.360 nan 0.000 0.436 139 G N 0.736 109.738 108.800 0.337 0.000 2.561 139 G HA2 0.353 4.312 3.960 -0.000 0.000 0.310 139 G HA3 0.353 4.312 3.960 -0.000 0.000 0.310 139 G C -1.615 173.385 174.900 0.167 0.000 1.292 139 G CA -0.845 44.377 45.100 0.204 0.000 0.811 139 G HN 0.520 nan 8.290 nan 0.000 0.482 140 E N 0.253 120.528 120.200 0.124 0.000 2.199 140 E HA 0.467 4.817 4.350 -0.000 0.000 0.265 140 E C -0.553 176.133 176.600 0.143 0.000 0.882 140 E CA -0.610 55.866 56.400 0.126 0.000 0.759 140 E CB 2.631 32.398 29.700 0.112 0.000 1.148 140 E HN 0.301 nan 8.360 nan 0.000 0.412 141 L N 1.917 123.225 121.223 0.142 0.000 2.436 141 L HA 0.624 4.964 4.340 -0.000 0.000 0.265 141 L C 0.748 177.708 176.870 0.151 0.000 1.168 141 L CA 0.052 54.976 54.840 0.141 0.000 0.815 141 L CB 0.737 42.867 42.059 0.120 0.000 1.109 141 L HN 0.762 nan 8.230 nan 0.000 0.462 142 G N -0.015 108.876 108.800 0.152 0.000 2.441 142 G HA2 0.509 4.469 3.960 -0.000 0.000 0.294 142 G HA3 0.509 4.469 3.960 -0.000 0.000 0.294 142 G C -1.281 173.686 174.900 0.111 0.000 1.393 142 G CA -0.186 44.979 45.100 0.107 0.000 0.796 142 G HN 0.606 nan 8.290 nan 0.000 0.494 143 T N -1.743 112.834 114.554 0.038 0.000 2.907 143 T HA 0.799 5.149 4.350 -0.000 0.000 0.292 143 T C -1.356 173.423 174.700 0.131 0.000 1.043 143 T CA -0.655 61.499 62.100 0.090 0.000 1.003 143 T CB 2.893 71.788 68.868 0.045 0.000 1.084 143 T HN 0.655 nan 8.240 nan 0.000 0.483 144 D N 0.001 120.505 120.400 0.172 0.000 2.671 144 D HA 0.326 4.966 4.640 -0.000 0.000 0.273 144 D C -0.980 175.414 176.300 0.157 0.000 1.264 144 D CA -0.671 53.445 54.000 0.193 0.000 0.788 144 D CB 1.819 42.796 40.800 0.295 0.000 1.324 144 D HN 0.666 nan 8.370 nan 0.000 0.424 145 L N 1.055 122.361 121.223 0.137 0.000 2.331 145 L HA 0.498 4.838 4.340 -0.000 0.000 0.278 145 L C -0.203 176.743 176.870 0.126 0.000 1.106 145 L CA -0.560 54.349 54.840 0.114 0.000 0.824 145 L CB 1.076 43.188 42.059 0.089 0.000 1.142 145 L HN 0.076 nan 8.230 nan 0.000 0.443 146 V N 2.406 122.407 119.914 0.145 0.000 2.709 146 V HA 0.481 4.601 4.120 -0.000 0.000 0.308 146 V C -0.194 175.983 176.094 0.139 0.000 1.062 146 V CA -0.400 61.996 62.300 0.160 0.000 0.901 146 V CB 2.089 34.066 31.823 0.256 0.000 1.003 146 V HN 0.828 nan 8.190 nan 0.000 0.425 147 S N 3.688 119.442 115.700 0.090 0.000 2.671 147 S HA 0.766 5.236 4.470 -0.000 0.000 0.299 147 S C -0.743 173.885 174.600 0.047 0.000 1.116 147 S CA -0.576 57.668 58.200 0.073 0.000 0.912 147 S CB 1.859 65.086 63.200 0.046 0.000 1.130 147 S HN 0.562 nan 8.310 nan 0.000 0.501 148 I N 2.647 123.246 120.570 0.049 0.000 2.495 148 I HA 0.276 4.446 4.170 -0.000 0.000 0.277 148 I C -2.019 174.109 176.117 0.019 0.000 1.045 148 I CA -2.058 59.264 61.300 0.036 0.000 1.135 148 I CB 1.903 39.936 38.000 0.054 0.000 1.241 148 I HN 0.396 nan 8.210 nan 0.000 0.469 149 P HA -0.195 nan 4.420 nan 0.000 0.216 149 P C 0.516 177.663 177.300 -0.256 0.000 1.157 149 P CA 1.609 64.617 63.100 -0.153 0.000 0.880 149 P CB 0.041 31.622 31.700 -0.199 0.000 0.791 150 H N -0.926 118.176 119.070 0.054 0.000 2.540 150 H HA 0.506 5.062 4.556 -0.000 0.000 0.264 150 H C 0.976 176.346 175.328 0.070 0.000 1.427 150 H CA 0.073 56.157 56.048 0.060 0.000 1.103 150 H CB -0.247 29.548 29.762 0.056 0.000 1.572 150 H HN 0.141 nan 8.280 nan 0.000 0.511 151 G N 0.897 109.770 108.800 0.122 0.000 3.058 151 G HA2 0.362 4.322 3.960 -0.000 0.000 0.282 151 G HA3 0.362 4.322 3.960 -0.000 0.000 0.282 151 G C -2.768 172.201 174.900 0.115 0.000 1.248 151 G CA -1.253 43.923 45.100 0.126 0.000 0.822 151 G HN -0.023 nan 8.290 nan 0.000 0.579 152 P HA 0.183 nan 4.420 nan 0.000 0.272 152 P C -0.593 176.745 177.300 0.065 0.000 1.223 152 P CA -0.469 62.693 63.100 0.102 0.000 0.784 152 P CB 0.582 32.340 31.700 0.097 0.000 0.923 153 N N 1.867 120.596 118.700 0.049 0.000 3.050 153 N HA 0.232 4.972 4.740 -0.000 0.000 0.289 153 N C -1.023 174.503 175.510 0.026 0.000 1.209 153 N CA -0.083 52.984 53.050 0.028 0.000 1.154 153 N CB -0.938 37.560 38.487 0.017 0.000 1.444 153 N HN 0.199 nan 8.380 nan 0.000 0.529 154 V N -1.256 118.676 119.914 0.029 0.000 3.178 154 V HA 0.675 4.795 4.120 -0.000 0.000 0.302 154 V C -0.317 175.793 176.094 0.027 0.000 1.262 154 V CA -0.869 61.445 62.300 0.024 0.000 1.030 154 V CB 1.746 33.578 31.823 0.016 0.000 1.074 154 V HN 0.128 nan 8.190 nan 0.000 0.438 155 T N 2.563 117.130 114.554 0.021 0.000 2.824 155 T HA 0.777 5.127 4.350 -0.000 0.000 0.282 155 T C -0.437 174.269 174.700 0.010 0.000 0.993 155 T CA -0.296 61.822 62.100 0.030 0.000 0.967 155 T CB 1.433 70.321 68.868 0.034 0.000 0.960 155 T HN 1.742 nan 8.240 nan 0.000 0.441 156 V N 1.546 121.468 119.914 0.014 0.000 2.876 156 V HA 0.725 4.845 4.120 -0.000 0.000 0.312 156 V C -0.443 175.663 176.094 0.020 0.000 1.085 156 V CA -1.458 60.824 62.300 -0.030 0.000 0.945 156 V CB 1.919 33.648 31.823 -0.156 0.000 1.017 156 V HN 0.853 nan 8.190 nan 0.000 0.428 157 R N 2.965 123.469 120.500 0.007 0.000 2.267 157 R HA 0.760 5.100 4.340 -0.000 0.000 0.319 157 R C -0.168 176.161 176.300 0.050 0.000 1.067 157 R CA 0.534 56.661 56.100 0.044 0.000 0.936 157 R CB 0.745 31.062 30.300 0.028 0.000 1.006 157 R HN 1.251 nan 8.270 nan 0.000 0.452 158 A N 4.087 126.984 122.820 0.130 0.000 2.469 158 A HA 0.385 4.705 4.320 -0.000 0.000 0.299 158 A C -1.011 176.708 177.584 0.226 0.000 1.098 158 A CA -1.044 51.103 52.037 0.184 0.000 0.737 158 A CB 1.300 20.504 19.000 0.340 0.000 1.312 158 A HN 0.896 nan 8.150 nan 0.000 0.414 159 N N -0.342 118.494 118.700 0.227 0.000 2.518 159 N HA 0.507 5.247 4.740 -0.000 0.000 0.266 159 N C -1.016 174.662 175.510 0.280 0.000 1.196 159 N CA 0.458 53.635 53.050 0.211 0.000 0.947 159 N CB 0.620 39.214 38.487 0.179 0.000 1.098 159 N HN 0.502 nan 8.380 nan 0.000 0.450 160 I N 0.924 121.599 120.570 0.175 0.000 2.548 160 I HA 0.346 4.515 4.170 -0.000 0.000 0.287 160 I C -0.771 175.358 176.117 0.020 0.000 1.103 160 I CA -0.943 60.371 61.300 0.022 0.000 1.049 160 I CB 1.984 39.954 38.000 -0.051 0.000 1.232 160 I HN 0.468 nan 8.210 nan 0.000 0.429 161 A N 5.036 127.807 122.820 -0.081 0.000 2.316 161 A HA 0.749 5.069 4.320 -0.000 0.000 0.311 161 A C 0.383 177.846 177.584 -0.202 0.000 1.339 161 A CA -0.407 51.585 52.037 -0.074 0.000 0.960 161 A CB 0.365 19.336 19.000 -0.049 0.000 1.152 161 A HN 0.811 nan 8.150 nan 0.000 0.547 162 A N 4.039 126.841 122.820 -0.030 0.000 2.410 162 A HA 0.491 4.811 4.320 -0.000 0.000 0.292 162 A C 0.167 177.705 177.584 -0.077 0.000 1.232 162 A CA -0.235 51.803 52.037 0.002 0.000 0.893 162 A CB -0.551 18.497 19.000 0.081 0.000 1.131 162 A HN 0.771 nan 8.150 nan 0.000 0.530 163 I N 3.555 124.018 120.570 -0.178 0.000 2.505 163 I HA 0.019 4.189 4.170 -0.000 0.000 0.287 163 I C 1.620 177.737 176.117 0.001 0.000 1.104 163 I CA 0.364 61.566 61.300 -0.164 0.000 1.387 163 I CB 0.949 38.772 38.000 -0.295 0.000 1.404 163 I HN 0.847 nan 8.210 nan 0.000 0.528 164 T N 1.316 115.900 114.554 0.049 0.000 3.023 164 T HA 0.254 4.604 4.350 -0.000 0.000 0.249 164 T C 0.592 175.347 174.700 0.092 0.000 1.050 164 T CA 0.031 62.163 62.100 0.053 0.000 1.088 164 T CB 0.417 69.314 68.868 0.048 0.000 0.946 164 T HN 0.549 nan 8.240 nan 0.000 0.480 165 E N 0.452 120.736 120.200 0.140 0.000 2.390 165 E HA 0.564 4.914 4.350 -0.000 0.000 0.277 165 E C -1.510 175.212 176.600 0.204 0.000 0.939 165 E CA -0.631 55.869 56.400 0.166 0.000 0.769 165 E CB 2.520 32.298 29.700 0.130 0.000 1.251 165 E HN 0.405 nan 8.360 nan 0.000 0.450 166 S N 1.255 117.089 115.700 0.224 0.000 2.611 166 S HA 0.594 5.064 4.470 -0.000 0.000 0.268 166 S C -1.713 173.024 174.600 0.228 0.000 1.156 166 S CA -1.000 57.321 58.200 0.201 0.000 0.817 166 S CB 2.124 65.380 63.200 0.094 0.000 1.122 166 S HN 0.459 nan 8.310 nan 0.000 0.466 167 D N 0.024 120.547 120.400 0.206 0.000 2.890 167 D HA 0.440 5.080 4.640 -0.000 0.000 0.233 167 D C -1.177 175.252 176.300 0.216 0.000 1.306 167 D CA -0.386 53.734 54.000 0.201 0.000 0.929 167 D CB 0.970 41.863 40.800 0.155 0.000 1.512 167 D HN 0.750 nan 8.370 nan 0.000 0.568 168 K N 2.025 122.565 120.400 0.233 0.000 3.035 168 K HA -0.256 4.064 4.320 -0.000 0.000 0.262 168 K C -0.068 176.676 176.600 0.240 0.000 1.024 168 K CA 0.714 57.134 56.287 0.222 0.000 0.748 168 K CB -1.250 31.353 32.500 0.171 0.000 1.247 168 K HN 0.438 nan 8.250 nan 0.000 0.482 169 F N -0.002 119.972 119.950 0.040 0.000 2.485 169 F HA 0.312 4.839 4.527 -0.000 0.000 0.274 169 F C 0.521 176.288 175.800 -0.054 0.000 0.963 169 F CA -0.158 57.808 58.000 -0.058 0.000 1.169 169 F CB 0.380 39.253 39.000 -0.212 0.000 1.145 169 F HN -0.056 nan 8.300 nan 0.000 0.682 170 F N 2.214 122.139 119.950 -0.040 0.000 2.471 170 F HA 0.306 4.832 4.527 -0.000 0.000 0.353 170 F C 0.062 175.789 175.800 -0.120 0.000 1.113 170 F CA -0.212 57.566 58.000 -0.370 0.000 1.262 170 F CB 0.335 39.128 39.000 -0.346 0.000 1.146 170 F HN -0.217 nan 8.300 nan 0.000 0.578 171 I N 2.165 122.604 120.570 -0.219 0.000 2.607 171 I HA 0.136 4.306 4.170 -0.000 0.000 0.305 171 I C 0.200 176.017 176.117 -0.500 0.000 0.995 171 I CA -0.845 60.303 61.300 -0.253 0.000 1.148 171 I CB 1.370 39.226 38.000 -0.240 0.000 1.323 171 I HN 0.568 nan 8.210 nan 0.000 0.461 172 N N 3.659 121.815 118.700 -0.906 0.000 2.440 172 N HA -0.031 4.709 4.740 -0.000 0.000 0.265 172 N C 0.795 176.059 175.510 -0.411 0.000 1.239 172 N CA 0.968 53.412 53.050 -1.010 0.000 0.909 172 N CB 0.549 38.446 38.487 -0.983 0.000 1.066 172 N HN 0.977 nan 8.380 nan 0.000 0.474 173 G N 2.617 111.291 108.800 -0.210 0.000 2.283 173 G HA2 -0.330 3.630 3.960 -0.000 0.000 0.280 173 G HA3 -0.330 3.630 3.960 -0.000 0.000 0.280 173 G C 0.969 175.808 174.900 -0.101 0.000 1.029 173 G CA 0.808 45.884 45.100 -0.040 0.000 0.840 173 G HN 0.773 nan 8.290 nan 0.000 0.505 174 S N -0.460 115.075 115.700 -0.275 0.000 2.436 174 S HA -0.029 4.441 4.470 -0.000 0.000 0.228 174 S C 1.600 176.030 174.600 -0.284 0.000 1.014 174 S CA 1.383 59.381 58.200 -0.338 0.000 0.950 174 S CB -0.191 62.565 63.200 -0.741 0.000 0.784 174 S HN 1.567 nan 8.310 nan 0.000 0.504 175 N N -0.029 118.425 118.700 -0.410 0.000 2.984 175 N HA -0.110 4.630 4.740 -0.000 0.000 0.227 175 N C -0.432 174.704 175.510 -0.623 0.000 0.903 175 N CA 1.539 54.330 53.050 -0.432 0.000 0.995 175 N CB -1.796 36.588 38.487 -0.171 0.000 1.065 175 N HN 0.872 nan 8.380 nan 0.000 0.585 176 W N -0.119 120.846 121.300 -0.558 0.000 2.627 176 W HA 0.723 5.382 4.660 -0.000 0.000 0.339 176 W C -0.001 176.350 176.519 -0.280 0.000 1.058 176 W CA -0.560 56.501 57.345 -0.474 0.000 1.223 176 W CB 0.600 29.851 29.460 -0.349 0.000 1.389 176 W HN -0.076 nan 8.180 nan 0.000 0.541 177 E N 1.493 121.783 120.200 0.150 0.000 2.630 177 E HA 0.364 4.714 4.350 -0.000 0.000 0.218 177 E C 0.502 177.316 176.600 0.356 0.000 0.977 177 E CA -0.015 56.425 56.400 0.067 0.000 1.038 177 E CB 1.390 31.040 29.700 -0.082 0.000 1.051 177 E HN 0.669 nan 8.360 nan 0.000 0.487 178 G N 0.041 109.147 108.800 0.510 0.000 2.548 178 G HA2 0.614 4.574 3.960 -0.000 0.000 0.301 178 G HA3 0.614 4.574 3.960 -0.000 0.000 0.301 178 G C -1.806 173.229 174.900 0.226 0.000 1.349 178 G CA -0.688 44.627 45.100 0.358 0.000 0.792 178 G HN 0.059 nan 8.290 nan 0.000 0.481 179 I N -0.646 120.029 120.570 0.175 0.000 2.722 179 I HA 0.684 4.854 4.170 -0.000 0.000 0.295 179 I C -1.766 174.494 176.117 0.238 0.000 1.161 179 I CA -1.189 60.176 61.300 0.109 0.000 1.032 179 I CB 2.265 40.389 38.000 0.207 0.000 1.244 179 I HN 0.498 nan 8.210 nan 0.000 0.421 180 L N 7.457 128.744 121.223 0.106 0.000 2.324 180 L HA 0.662 5.002 4.340 -0.000 0.000 0.274 180 L C -0.109 176.766 176.870 0.009 0.000 1.012 180 L CA -0.075 54.792 54.840 0.044 0.000 0.859 180 L CB 1.040 42.967 42.059 -0.220 0.000 1.224 180 L HN 0.627 nan 8.230 nan 0.000 0.429 181 G N 4.950 113.819 108.800 0.115 0.000 2.360 181 G HA2 0.378 4.338 3.960 -0.000 0.000 0.279 181 G HA3 0.378 4.338 3.960 -0.000 0.000 0.279 181 G C 0.400 175.321 174.900 0.034 0.000 1.189 181 G CA -0.345 44.814 45.100 0.099 0.000 0.941 181 G HN 0.726 nan 8.290 nan 0.000 0.445 182 L N 1.979 123.179 121.223 -0.038 0.000 2.640 182 L HA 0.277 4.617 4.340 -0.000 0.000 0.230 182 L C 1.825 178.697 176.870 0.003 0.000 1.123 182 L CA -0.136 54.636 54.840 -0.114 0.000 0.900 182 L CB 0.010 41.804 42.059 -0.441 0.000 1.146 182 L HN 0.591 nan 8.230 nan 0.000 0.484 183 A N -0.899 121.917 122.820 -0.007 0.000 2.275 183 A HA 0.435 4.755 4.320 -0.000 0.000 0.282 183 A C -0.658 176.736 177.584 -0.316 0.000 1.275 183 A CA -0.193 51.682 52.037 -0.270 0.000 0.842 183 A CB 0.033 18.943 19.000 -0.150 0.000 1.280 183 A HN 0.084 nan 8.150 nan 0.000 0.508 184 Y N -1.610 118.589 120.300 -0.168 0.000 2.298 184 Y HA 0.400 4.950 4.550 -0.000 0.000 0.329 184 Y C 1.677 177.563 175.900 -0.024 0.000 1.293 184 Y CA 0.305 58.369 58.100 -0.061 0.000 1.388 184 Y CB 0.746 39.167 38.460 -0.064 0.000 1.309 184 Y HN 0.650 nan 8.280 nan 0.000 0.544 185 A N 0.775 123.708 122.820 0.188 0.000 2.024 185 A HA -0.242 4.078 4.320 -0.000 0.000 0.220 185 A C 1.970 179.601 177.584 0.079 0.000 1.164 185 A CA 1.854 53.958 52.037 0.111 0.000 0.643 185 A CB -0.784 18.280 19.000 0.105 0.000 0.806 185 A HN 0.945 nan 8.150 nan 0.000 0.451 186 E N 0.364 120.620 120.200 0.092 0.000 2.171 186 E HA -0.196 4.154 4.350 -0.000 0.000 0.197 186 E C 1.511 178.134 176.600 0.038 0.000 0.997 186 E CA 1.721 58.161 56.400 0.067 0.000 0.810 186 E CB -0.325 29.434 29.700 0.099 0.000 0.738 186 E HN 0.826 nan 8.360 nan 0.000 0.467 187 I N -2.763 117.794 120.570 -0.020 0.000 3.941 187 I HA 0.435 4.605 4.170 -0.000 0.000 0.335 187 I C 0.489 176.567 176.117 -0.066 0.000 1.402 187 I CA -0.523 60.714 61.300 -0.105 0.000 1.112 187 I CB 0.286 38.061 38.000 -0.376 0.000 1.043 187 I HN -0.040 nan 8.210 nan 0.000 0.395 188 A N 1.995 124.809 122.820 -0.011 0.000 2.407 188 A HA 0.599 4.918 4.320 -0.000 0.000 0.248 188 A C 0.069 177.651 177.584 -0.003 0.000 1.082 188 A CA -0.320 51.724 52.037 0.011 0.000 0.785 188 A CB 0.415 19.447 19.000 0.054 0.000 1.020 188 A HN 0.330 nan 8.150 nan 0.000 0.489 189 R N 1.766 122.258 120.500 -0.014 0.000 2.604 189 R HA 0.406 4.746 4.340 -0.000 0.000 0.287 189 R C -2.248 174.073 176.300 0.036 0.000 0.970 189 R CA -2.447 53.639 56.100 -0.024 0.000 0.946 189 R CB 0.726 30.953 30.300 -0.121 0.000 1.127 189 R HN 0.468 nan 8.270 nan 0.000 0.473 190 P HA -0.019 nan 4.420 nan 0.000 0.231 190 P C -0.648 176.666 177.300 0.024 0.000 1.168 190 P CA 0.884 64.002 63.100 0.030 0.000 0.779 190 P CB 0.375 32.102 31.700 0.045 0.000 0.844 191 D N -2.596 117.821 120.400 0.029 0.000 2.779 191 D HA 0.044 4.684 4.640 -0.000 0.000 0.331 191 D C -0.224 176.096 176.300 0.033 0.000 1.331 191 D CA -0.605 53.411 54.000 0.026 0.000 0.866 191 D CB -0.515 40.299 40.800 0.024 0.000 1.409 191 D HN -0.275 nan 8.370 nan 0.000 0.486 192 D N -0.868 119.550 120.400 0.031 0.000 2.378 192 D HA -0.074 4.566 4.640 -0.000 0.000 0.227 192 D C 1.181 177.506 176.300 0.042 0.000 1.012 192 D CA 0.886 54.909 54.000 0.038 0.000 0.905 192 D CB -0.359 40.461 40.800 0.033 0.000 0.895 192 D HN 0.288 nan 8.370 nan 0.000 0.532 193 S N -0.599 115.124 115.700 0.039 0.000 2.496 193 S HA 0.002 4.471 4.470 -0.000 0.000 0.224 193 S C 0.854 175.483 174.600 0.049 0.000 0.996 193 S CA -0.573 57.651 58.200 0.039 0.000 0.927 193 S CB -0.470 62.749 63.200 0.032 0.000 0.774 193 S HN 0.209 nan 8.310 nan 0.000 0.524 194 L N 3.249 124.508 121.223 0.059 0.000 2.385 194 L HA 0.371 4.711 4.340 -0.000 0.000 0.285 194 L C 0.188 177.109 176.870 0.086 0.000 1.125 194 L CA -0.123 54.763 54.840 0.076 0.000 0.890 194 L CB 0.138 42.250 42.059 0.089 0.000 1.251 194 L HN 0.275 nan 8.230 nan 0.000 0.445 195 E N 6.384 126.632 120.200 0.079 0.000 2.493 195 E HA 0.065 4.415 4.350 -0.000 0.000 0.255 195 E C -2.126 174.537 176.600 0.106 0.000 0.999 195 E CA -1.396 55.051 56.400 0.079 0.000 0.934 195 E CB 0.560 30.292 29.700 0.053 0.000 0.940 195 E HN 0.406 nan 8.360 nan 0.000 0.473 196 P HA -0.040 nan 4.420 nan 0.000 0.272 196 P C 0.022 177.417 177.300 0.157 0.000 1.230 196 P CA -0.150 63.044 63.100 0.157 0.000 0.788 196 P CB 0.385 32.166 31.700 0.135 0.000 0.949 197 F N 1.546 121.520 119.950 0.039 0.000 2.120 197 F HA -0.249 4.278 4.527 -0.000 0.000 0.300 197 F C 1.919 177.699 175.800 -0.035 0.000 1.095 197 F CA 1.574 59.546 58.000 -0.047 0.000 1.249 197 F CB -0.595 38.270 39.000 -0.225 0.000 0.995 197 F HN 0.188 nan 8.300 nan 0.000 0.480 198 F N 1.270 121.187 119.950 -0.056 0.000 2.186 198 F HA -0.123 4.403 4.527 -0.000 0.000 0.299 198 F C 1.969 177.681 175.800 -0.146 0.000 1.090 198 F CA 2.067 59.985 58.000 -0.137 0.000 1.307 198 F CB -0.645 38.347 39.000 -0.012 0.000 1.019 198 F HN 0.002 nan 8.300 nan 0.000 0.489 199 D N -1.007 119.420 120.400 0.045 0.000 2.097 199 D HA -0.171 4.469 4.640 -0.000 0.000 0.195 199 D C 2.374 178.592 176.300 -0.136 0.000 0.989 199 D CA 1.686 55.687 54.000 0.002 0.000 0.827 199 D CB -0.255 40.583 40.800 0.064 0.000 0.966 199 D HN 0.116 nan 8.370 nan 0.000 0.456 200 S N 0.182 115.769 115.700 -0.188 0.000 2.382 200 S HA -0.133 4.337 4.470 -0.000 0.000 0.228 200 S C 1.761 176.143 174.600 -0.364 0.000 1.027 200 S CA 0.425 58.484 58.200 -0.234 0.000 0.991 200 S CB -0.258 62.813 63.200 -0.216 0.000 0.823 200 S HN 0.179 nan 8.310 nan 0.000 0.469 201 L N 1.750 122.608 121.223 -0.608 0.000 2.017 201 L HA -0.015 4.325 4.340 -0.000 0.000 0.208 201 L C 2.150 178.749 176.870 -0.452 0.000 1.073 201 L CA 1.636 56.082 54.840 -0.656 0.000 0.745 201 L CB -0.673 40.798 42.059 -0.980 0.000 0.894 201 L HN 0.133 nan 8.230 nan 0.000 0.432 202 V N -0.533 119.114 119.914 -0.444 0.000 2.453 202 V HA -0.239 3.881 4.120 -0.000 0.000 0.247 202 V C 2.608 178.595 176.094 -0.179 0.000 1.048 202 V CA 1.895 64.028 62.300 -0.278 0.000 1.049 202 V CB -0.582 31.130 31.823 -0.186 0.000 0.672 202 V HN 0.455 nan 8.190 nan 0.000 0.457 203 K N -0.263 120.039 120.400 -0.164 0.000 2.103 203 K HA -0.132 4.188 4.320 -0.000 0.000 0.204 203 K C 2.127 178.646 176.600 -0.135 0.000 1.052 203 K CA 1.246 57.462 56.287 -0.120 0.000 0.945 203 K CB 0.014 32.460 32.500 -0.090 0.000 0.722 203 K HN 0.511 nan 8.250 nan 0.000 0.443 204 Q N -0.387 119.321 119.800 -0.154 0.000 2.408 204 Q HA 0.020 4.359 4.340 -0.000 0.000 0.205 204 Q C 0.323 176.239 176.000 -0.139 0.000 0.919 204 Q CA 0.701 56.425 55.803 -0.132 0.000 0.932 204 Q CB 1.048 29.716 28.738 -0.117 0.000 1.058 204 Q HN 0.331 nan 8.270 nan 0.000 0.517 205 T N -3.892 110.564 114.554 -0.163 0.000 2.693 205 T HA 0.274 4.624 4.350 -0.000 0.000 0.278 205 T C -0.047 174.542 174.700 -0.184 0.000 0.994 205 T CA -0.762 61.270 62.100 -0.113 0.000 1.033 205 T CB 0.819 69.670 68.868 -0.030 0.000 1.342 205 T HN 0.013 nan 8.240 nan 0.000 0.538 206 H N -0.959 118.088 119.070 -0.038 0.000 2.551 206 H HA 0.467 5.023 4.556 -0.000 0.000 0.271 206 H C 0.427 175.753 175.328 -0.004 0.000 0.984 206 H CA -0.308 55.730 56.048 -0.016 0.000 1.164 206 H CB -0.296 29.464 29.762 -0.004 0.000 1.437 206 H HN 0.284 nan 8.280 nan 0.000 0.550 207 V N 3.815 123.774 119.914 0.074 0.000 2.509 207 V HA -0.010 4.110 4.120 -0.000 0.000 0.297 207 V C -1.742 174.388 176.094 0.059 0.000 1.014 207 V CA -1.178 61.157 62.300 0.058 0.000 1.127 207 V CB 0.332 32.136 31.823 -0.031 0.000 0.925 207 V HN 0.208 nan 8.190 nan 0.000 0.480 208 P HA 0.017 nan 4.420 nan 0.000 0.268 208 P C 0.003 177.419 177.300 0.192 0.000 1.208 208 P CA -0.161 63.025 63.100 0.144 0.000 0.777 208 P CB 0.297 32.102 31.700 0.175 0.000 0.875 209 N N 2.906 121.726 118.700 0.200 0.000 3.103 209 N HA 0.191 4.931 4.740 -0.000 0.000 0.305 209 N C -0.729 174.990 175.510 0.347 0.000 1.232 209 N CA 0.070 53.314 53.050 0.323 0.000 1.190 209 N CB -1.255 37.374 38.487 0.237 0.000 1.461 209 N HN 0.341 nan 8.380 nan 0.000 0.538 210 L N -1.232 120.246 121.223 0.424 0.000 2.866 210 L HA 0.690 5.030 4.340 -0.000 0.000 0.262 210 L C -1.751 175.276 176.870 0.263 0.000 0.986 210 L CA -1.196 53.754 54.840 0.182 0.000 0.925 210 L CB 1.149 43.234 42.059 0.043 0.000 1.484 210 L HN 0.011 nan 8.230 nan 0.000 0.414 211 F N -0.234 119.685 119.950 -0.052 0.000 2.645 211 F HA 0.937 5.464 4.527 -0.000 0.000 0.310 211 F C -0.928 174.817 175.800 -0.092 0.000 1.102 211 F CA -0.280 57.674 58.000 -0.076 0.000 0.952 211 F CB 1.599 40.488 39.000 -0.185 0.000 1.326 211 F HN 0.738 nan 8.300 nan 0.000 0.456 212 S N 1.613 117.346 115.700 0.055 0.000 2.570 212 S HA 0.882 5.352 4.470 -0.000 0.000 0.286 212 S C -1.532 173.124 174.600 0.094 0.000 1.099 212 S CA -0.875 57.251 58.200 -0.123 0.000 0.913 212 S CB 2.049 64.986 63.200 -0.437 0.000 1.085 212 S HN 0.853 nan 8.310 nan 0.000 0.480 213 L N 1.444 122.690 121.223 0.038 0.000 2.385 213 L HA 0.570 4.910 4.340 -0.000 0.000 0.273 213 L C -0.486 176.469 176.870 0.142 0.000 0.990 213 L CA -0.412 54.491 54.840 0.105 0.000 0.821 213 L CB 2.163 44.277 42.059 0.092 0.000 1.279 213 L HN 0.764 nan 8.230 nan 0.000 0.412 214 Q N 4.670 124.561 119.800 0.151 0.000 2.508 214 Q HA 0.451 4.791 4.340 -0.000 0.000 0.247 214 Q C -1.614 174.337 176.000 -0.081 0.000 1.047 214 Q CA -0.519 55.353 55.803 0.115 0.000 0.783 214 Q CB 1.082 29.875 28.738 0.091 0.000 1.172 214 Q HN 0.617 nan 8.270 nan 0.000 0.515 215 L N 3.416 124.522 121.223 -0.194 0.000 2.260 215 L HA 0.441 4.781 4.340 -0.000 0.000 0.289 215 L C -0.416 176.336 176.870 -0.197 0.000 1.057 215 L CA -0.745 53.800 54.840 -0.491 0.000 0.811 215 L CB 0.905 42.487 42.059 -0.794 0.000 1.184 215 L HN 0.595 nan 8.230 nan 0.000 0.429 216 c N 2.841 121.416 118.600 -0.042 0.000 2.350 216 c HA 0.609 5.179 4.570 -0.000 0.000 0.348 216 c C 1.258 175.436 174.090 0.146 0.000 1.260 216 c CA -0.781 55.573 56.329 0.042 0.000 1.966 216 c CB 0.606 43.134 42.510 0.029 0.000 2.380 216 c HN 0.947 nan 8.230 nan 0.000 0.535 217 G N 1.469 110.314 108.800 0.073 0.000 2.653 217 G HA2 0.497 4.457 3.960 -0.000 0.000 0.265 217 G HA3 0.497 4.457 3.960 -0.000 0.000 0.265 217 G C 0.028 174.967 174.900 0.064 0.000 1.237 217 G CA -0.204 44.947 45.100 0.085 0.000 0.946 217 G HN 1.200 nan 8.290 nan 0.000 0.522 218 A N -0.914 121.942 122.820 0.060 0.000 2.477 218 A HA 0.637 4.957 4.320 -0.000 0.000 0.246 218 A C 1.157 178.770 177.584 0.048 0.000 1.078 218 A CA 1.005 53.071 52.037 0.049 0.000 0.770 218 A CB -0.595 18.438 19.000 0.054 0.000 1.011 218 A HN 2.657 nan 8.150 nan 0.000 0.494 231 V N 2.071 121.932 119.914 -0.088 0.000 3.158 231 V HA 1.137 5.257 4.120 -0.000 0.000 0.315 231 V C 0.490 176.561 176.094 -0.039 0.000 1.148 231 V CA -0.033 62.232 62.300 -0.057 0.000 1.042 231 V CB 1.395 33.150 31.823 -0.114 0.000 1.101 231 V HN 1.058 nan 8.190 nan 0.000 0.448 232 G N -1.546 107.301 108.800 0.079 0.000 2.813 232 G HA2 0.953 4.913 3.960 -0.000 0.000 0.288 232 G HA3 0.953 4.913 3.960 -0.000 0.000 0.288 232 G C -0.416 174.576 174.900 0.153 0.000 1.409 232 G CA -0.327 44.814 45.100 0.069 0.000 0.849 232 G HN 1.857 nan 8.290 nan 0.000 0.500 233 G N -1.580 107.257 108.800 0.060 0.000 2.321 233 G HA2 0.568 4.527 3.960 -0.000 0.000 0.296 233 G HA3 0.568 4.527 3.960 -0.000 0.000 0.296 233 G C -1.370 173.524 174.900 -0.009 0.000 1.287 233 G CA 0.049 45.152 45.100 0.004 0.000 0.846 233 G HN 1.241 nan 8.290 nan 0.000 0.508 234 S N -0.395 115.299 115.700 -0.010 0.000 2.538 234 S HA 0.668 5.138 4.470 -0.000 0.000 0.288 234 S C -0.483 174.145 174.600 0.047 0.000 1.108 234 S CA -0.514 57.698 58.200 0.020 0.000 0.971 234 S CB 1.714 64.930 63.200 0.027 0.000 1.041 234 S HN 0.868 nan 8.310 nan 0.000 0.483 235 M N 4.506 124.135 119.600 0.049 0.000 2.023 235 M HA 0.474 4.954 4.480 -0.000 0.000 0.325 235 M C -1.683 174.669 176.300 0.087 0.000 0.963 235 M CA -0.660 54.678 55.300 0.064 0.000 0.928 235 M CB 0.149 32.754 32.600 0.008 0.000 1.429 235 M HN 0.435 nan 8.290 nan 0.000 0.404 236 I N 6.649 127.280 120.570 0.100 0.000 2.308 236 I HA 0.238 4.408 4.170 -0.000 0.000 0.293 236 I C -0.060 176.095 176.117 0.063 0.000 1.078 236 I CA -0.252 61.064 61.300 0.026 0.000 1.292 236 I CB -0.072 37.881 38.000 -0.079 0.000 1.423 236 I HN 0.734 nan 8.210 nan 0.000 0.493 237 I N 5.582 126.226 120.570 0.123 0.000 2.337 237 I HA 0.336 4.506 4.170 -0.000 0.000 0.291 237 I C 1.215 177.464 176.117 0.220 0.000 1.046 237 I CA 0.097 61.542 61.300 0.241 0.000 1.324 237 I CB 0.967 39.111 38.000 0.241 0.000 1.409 237 I HN 0.861 nan 8.210 nan 0.000 0.494 238 G N 4.042 113.007 108.800 0.275 0.000 2.176 238 G HA2 -0.077 3.883 3.960 -0.000 0.000 0.232 238 G HA3 -0.077 3.883 3.960 -0.000 0.000 0.232 238 G C 0.212 175.227 174.900 0.191 0.000 0.986 238 G CA -0.253 45.004 45.100 0.263 0.000 0.643 238 G HN 1.176 nan 8.290 nan 0.000 0.522 239 G N -1.246 107.507 108.800 -0.078 0.000 2.341 239 G HA2 0.586 4.546 3.960 -0.000 0.000 0.299 239 G HA3 0.586 4.546 3.960 -0.000 0.000 0.299 239 G C -1.633 173.066 174.900 -0.336 0.000 1.274 239 G CA -0.324 44.648 45.100 -0.212 0.000 0.853 239 G HN 0.790 nan 8.290 nan 0.000 0.493 240 I N 1.000 121.462 120.570 -0.181 0.000 2.465 240 I HA 0.354 4.524 4.170 -0.000 0.000 0.291 240 I C -1.260 174.966 176.117 0.181 0.000 1.014 240 I CA -0.643 60.692 61.300 0.058 0.000 1.093 240 I CB 2.224 40.308 38.000 0.140 0.000 1.267 240 I HN 0.340 nan 8.210 nan 0.000 0.431 241 D N 5.146 125.683 120.400 0.229 0.000 2.349 241 D HA 0.196 4.836 4.640 -0.000 0.000 0.232 241 D C 0.888 177.294 176.300 0.177 0.000 1.071 241 D CA -0.202 53.946 54.000 0.246 0.000 0.832 241 D CB 0.963 41.837 40.800 0.123 0.000 1.086 241 D HN 0.565 nan 8.370 nan 0.000 0.504 242 H N 1.549 120.679 119.070 0.100 0.000 2.521 242 H HA -0.093 4.463 4.556 -0.000 0.000 0.286 242 H C 1.782 176.939 175.328 -0.285 0.000 1.034 242 H CA 1.055 57.023 56.048 -0.132 0.000 1.278 242 H CB 0.551 30.253 29.762 -0.100 0.000 1.386 242 H HN 0.372 nan 8.280 nan 0.000 0.567 243 S N 0.644 116.312 115.700 -0.053 0.000 2.522 243 S HA 0.005 4.474 4.470 -0.000 0.000 0.227 243 S C 1.761 176.263 174.600 -0.164 0.000 0.986 243 S CA 0.114 58.254 58.200 -0.099 0.000 0.929 243 S CB -0.365 62.813 63.200 -0.037 0.000 0.769 243 S HN 0.298 nan 8.310 nan 0.000 0.529 244 L N 0.661 121.732 121.223 -0.254 0.000 2.591 244 L HA 0.351 4.691 4.340 -0.000 0.000 0.228 244 L C 0.228 176.948 176.870 -0.250 0.000 1.133 244 L CA -0.321 54.305 54.840 -0.358 0.000 0.880 244 L CB -0.493 41.142 42.059 -0.707 0.000 1.033 244 L HN 0.607 nan 8.230 nan 0.000 0.450 245 Y N -2.562 117.583 120.300 -0.258 0.000 2.624 245 Y HA 0.628 5.178 4.550 -0.000 0.000 0.334 245 Y C -0.470 175.422 175.900 -0.012 0.000 1.155 245 Y CA -1.470 56.574 58.100 -0.094 0.000 1.046 245 Y CB 0.871 39.322 38.460 -0.015 0.000 1.316 245 Y HN -0.080 nan 8.280 nan 0.000 0.457 246 T N -0.550 114.110 114.554 0.176 0.000 2.942 246 T HA 0.800 5.150 4.350 -0.000 0.000 0.289 246 T C 0.517 175.355 174.700 0.231 0.000 1.044 246 T CA -0.228 61.931 62.100 0.099 0.000 1.023 246 T CB 1.079 70.008 68.868 0.101 0.000 1.123 246 T HN 2.329 nan 8.240 nan 0.000 0.512 247 G N 1.527 110.419 108.800 0.153 0.000 2.601 247 G HA2 -0.089 3.871 3.960 -0.000 0.000 0.252 247 G HA3 -0.089 3.871 3.960 -0.000 0.000 0.252 247 G C -0.147 174.894 174.900 0.235 0.000 1.294 247 G CA -0.165 45.040 45.100 0.176 0.000 0.912 247 G HN 1.297 nan 8.290 nan 0.000 0.574 248 S N -0.710 115.101 115.700 0.185 0.000 2.690 248 S HA 0.697 5.167 4.470 -0.000 0.000 0.291 248 S C 0.334 174.892 174.600 -0.071 0.000 1.138 248 S CA -0.642 57.588 58.200 0.051 0.000 1.013 248 S CB 1.591 64.710 63.200 -0.135 0.000 1.053 248 S HN 0.654 nan 8.310 nan 0.000 0.539 249 L N 1.497 122.540 121.223 -0.301 0.000 2.305 249 L HA 0.378 4.718 4.340 -0.000 0.000 0.281 249 L C -1.196 175.215 176.870 -0.764 0.000 1.085 249 L CA -0.179 54.335 54.840 -0.542 0.000 0.813 249 L CB 0.558 42.219 42.059 -0.663 0.000 1.157 249 L HN 0.644 nan 8.230 nan 0.000 0.436 250 W N 2.683 123.538 121.300 -0.742 0.000 2.656 250 W HA 0.454 5.114 4.660 -0.000 0.000 0.327 250 W C -0.812 175.083 176.519 -1.040 0.000 1.041 250 W CA -0.267 56.503 57.345 -0.958 0.000 1.229 250 W CB 1.207 29.797 29.460 -1.451 0.000 1.397 250 W HN 0.208 nan 8.180 nan 0.000 0.479 251 Y N 1.581 121.692 120.300 -0.315 0.000 2.377 251 Y HA 0.546 5.096 4.550 -0.000 0.000 0.339 251 Y C 0.524 176.587 175.900 0.272 0.000 1.011 251 Y CA -0.786 57.290 58.100 -0.040 0.000 1.093 251 Y CB 2.290 40.708 38.460 -0.070 0.000 1.201 251 Y HN 0.131 nan 8.280 nan 0.000 0.455 252 T N 4.997 119.861 114.554 0.516 0.000 2.829 252 T HA 0.491 4.841 4.350 -0.000 0.000 0.280 252 T C -2.853 172.016 174.700 0.282 0.000 0.999 252 T CA -2.593 59.773 62.100 0.444 0.000 0.983 252 T CB 0.994 70.105 68.868 0.404 0.000 0.968 252 T HN 0.236 nan 8.240 nan 0.000 0.446 253 P HA 0.284 nan 4.420 nan 0.000 0.271 253 P C -0.464 176.938 177.300 0.170 0.000 1.218 253 P CA -0.226 62.971 63.100 0.162 0.000 0.780 253 P CB 0.301 32.078 31.700 0.127 0.000 0.901 254 I N 3.420 124.091 120.570 0.169 0.000 2.363 254 I HA 0.119 4.289 4.170 -0.000 0.000 0.292 254 I C 2.036 178.246 176.117 0.154 0.000 1.075 254 I CA -0.016 61.407 61.300 0.204 0.000 1.333 254 I CB 0.338 38.486 38.000 0.246 0.000 1.415 254 I HN 0.427 nan 8.210 nan 0.000 0.502 255 R N 5.769 126.373 120.500 0.172 0.000 2.105 255 R HA -0.009 4.331 4.340 -0.000 0.000 0.239 255 R C 0.735 177.092 176.300 0.094 0.000 1.135 255 R CA 1.343 57.524 56.100 0.135 0.000 0.967 255 R CB 0.274 30.674 30.300 0.166 0.000 0.861 255 R HN 0.601 nan 8.270 nan 0.000 0.442 256 R N -0.068 120.514 120.500 0.137 0.000 2.594 256 R HA 0.107 4.447 4.340 -0.000 0.000 0.265 256 R C -1.612 174.735 176.300 0.080 0.000 1.070 256 R CA -0.476 55.643 56.100 0.031 0.000 0.909 256 R CB 1.571 31.814 30.300 -0.097 0.000 1.243 256 R HN 0.052 nan 8.270 nan 0.000 0.455 257 E N 4.668 124.750 120.200 -0.196 0.000 1.861 257 E HA 0.101 4.451 4.350 -0.000 0.000 0.263 257 E C -0.203 176.250 176.600 -0.246 0.000 1.137 257 E CA -0.055 55.947 56.400 -0.663 0.000 0.944 257 E CB 0.321 29.317 29.700 -1.172 0.000 1.092 257 E HN 0.506 nan 8.360 nan 0.000 0.420 258 W N 1.912 123.091 121.300 -0.201 0.000 5.384 258 W HA 0.164 4.824 4.660 -0.000 0.000 0.169 258 W C -0.411 176.008 176.519 -0.167 0.000 2.358 258 W CA -0.184 57.084 57.345 -0.127 0.000 2.043 258 W CB -0.396 28.964 29.460 -0.166 0.000 0.884 258 W HN 0.078 nan 8.180 nan 0.000 1.055 259 Y N 0.608 120.723 120.300 -0.309 0.000 2.408 259 Y HA 0.400 4.950 4.550 -0.000 0.000 0.324 259 Y C -0.192 175.660 175.900 -0.079 0.000 1.302 259 Y CA -0.878 57.039 58.100 -0.305 0.000 1.384 259 Y CB 0.111 38.239 38.460 -0.553 0.000 1.367 259 Y HN -0.216 nan 8.280 nan 0.000 0.525 260 Y N 0.969 121.480 120.300 0.353 0.000 2.568 260 Y HA 0.107 4.657 4.550 -0.000 0.000 0.338 260 Y C 0.437 176.501 175.900 0.274 0.000 1.245 260 Y CA -0.194 58.131 58.100 0.375 0.000 1.667 260 Y CB -0.253 38.456 38.460 0.415 0.000 1.568 260 Y HN 0.414 nan 8.280 nan 0.000 0.471 261 E N 2.821 123.245 120.200 0.373 0.000 2.259 261 E HA 0.439 4.789 4.350 -0.000 0.000 0.281 261 E C -0.687 176.080 176.600 0.278 0.000 1.027 261 E CA -0.481 56.111 56.400 0.320 0.000 0.838 261 E CB 0.947 30.936 29.700 0.481 0.000 1.066 261 E HN 0.455 nan 8.360 nan 0.000 0.401 262 V N 1.414 121.458 119.914 0.216 0.000 3.156 262 V HA 0.641 4.761 4.120 -0.000 0.000 0.311 262 V C -0.558 175.618 176.094 0.137 0.000 1.208 262 V CA -0.948 61.456 62.300 0.173 0.000 1.063 262 V CB 1.758 33.672 31.823 0.153 0.000 1.098 262 V HN 0.586 nan 8.190 nan 0.000 0.452 263 I N 1.618 122.248 120.570 0.101 0.000 2.439 263 I HA 0.468 4.638 4.170 -0.000 0.000 0.285 263 I C -0.774 175.361 176.117 0.030 0.000 1.021 263 I CA -0.397 60.955 61.300 0.086 0.000 1.091 263 I CB 1.786 39.842 38.000 0.094 0.000 1.242 263 I HN 0.519 nan 8.210 nan 0.000 0.439 264 I N 6.752 127.344 120.570 0.036 0.000 2.371 264 I HA 0.069 4.239 4.170 -0.000 0.000 0.290 264 I C 1.230 177.383 176.117 0.060 0.000 1.028 264 I CA -0.127 61.163 61.300 -0.017 0.000 1.345 264 I CB 1.454 39.435 38.000 -0.033 0.000 1.407 264 I HN 0.495 nan 8.210 nan 0.000 0.501 265 V N 3.220 123.137 119.914 0.005 0.000 3.643 265 V HA 0.389 4.509 4.120 -0.000 0.000 0.280 265 V C 0.527 176.640 176.094 0.032 0.000 1.351 265 V CA 0.132 62.459 62.300 0.046 0.000 1.073 265 V CB -0.219 31.606 31.823 0.003 0.000 0.863 265 V HN 0.886 nan 8.190 nan 0.000 0.436 266 R N -0.473 119.976 120.500 -0.086 0.000 2.664 266 R HA 0.637 4.977 4.340 -0.000 0.000 0.260 266 R C -2.549 173.526 176.300 -0.375 0.000 1.062 266 R CA -0.370 55.599 56.100 -0.217 0.000 0.902 266 R CB 2.455 32.474 30.300 -0.468 0.000 1.258 266 R HN 0.040 nan 8.270 nan 0.000 0.465 267 V N 2.643 122.260 119.914 -0.495 0.000 2.623 267 V HA 0.449 4.569 4.120 -0.000 0.000 0.304 267 V C -0.819 175.167 176.094 -0.179 0.000 1.054 267 V CA -0.742 61.309 62.300 -0.415 0.000 0.882 267 V CB 1.928 33.317 31.823 -0.725 0.000 1.002 267 V HN 0.770 nan 8.190 nan 0.000 0.424 268 E N 4.415 124.569 120.200 -0.076 0.000 2.238 268 E HA 0.718 5.068 4.350 -0.000 0.000 0.267 268 E C -1.327 175.249 176.600 -0.039 0.000 0.887 268 E CA -0.718 55.661 56.400 -0.036 0.000 0.769 268 E CB 2.999 32.714 29.700 0.024 0.000 1.187 268 E HN 0.538 nan 8.360 nan 0.000 0.416 269 I N 2.880 123.435 120.570 -0.026 0.000 2.500 269 I HA 0.201 4.371 4.170 -0.000 0.000 0.286 269 I C -0.181 175.941 176.117 0.009 0.000 1.063 269 I CA -0.573 60.721 61.300 -0.010 0.000 1.062 269 I CB 1.512 39.495 38.000 -0.028 0.000 1.223 269 I HN 0.561 nan 8.210 nan 0.000 0.435 270 N N 4.622 123.341 118.700 0.032 0.000 2.776 270 N HA -0.171 4.569 4.740 -0.000 0.000 0.249 270 N C 0.797 176.319 175.510 0.021 0.000 1.111 270 N CA 1.431 54.502 53.050 0.035 0.000 0.711 270 N CB -0.785 37.721 38.487 0.030 0.000 1.065 270 N HN 1.168 nan 8.380 nan 0.000 0.556 271 G N -1.062 107.748 108.800 0.017 0.000 2.155 271 G HA2 -0.349 3.611 3.960 -0.000 0.000 0.257 271 G HA3 -0.349 3.611 3.960 -0.000 0.000 0.257 271 G C -0.191 174.711 174.900 0.002 0.000 0.983 271 G CA 0.806 45.914 45.100 0.014 0.000 0.676 271 G HN 0.768 nan 8.290 nan 0.000 0.528 272 Q N 0.443 120.240 119.800 -0.005 0.000 2.333 272 Q HA 0.525 4.865 4.340 -0.000 0.000 0.268 272 Q C -0.359 175.627 176.000 -0.023 0.000 1.007 272 Q CA -0.768 55.027 55.803 -0.014 0.000 0.810 272 Q CB 1.135 29.866 28.738 -0.011 0.000 1.264 272 Q HN 0.215 nan 8.270 nan 0.000 0.452 273 D N 2.697 123.076 120.400 -0.035 0.000 2.443 273 D HA -0.050 4.590 4.640 -0.000 0.000 0.239 273 D C 0.465 176.761 176.300 -0.007 0.000 1.136 273 D CA 0.130 54.106 54.000 -0.040 0.000 0.879 273 D CB 0.982 41.746 40.800 -0.059 0.000 1.195 273 D HN 0.596 nan 8.370 nan 0.000 0.443 274 L N 3.210 124.449 121.223 0.026 0.000 2.291 274 L HA 0.004 4.344 4.340 -0.000 0.000 0.214 274 L C 1.530 178.437 176.870 0.061 0.000 1.120 274 L CA 1.053 55.930 54.840 0.063 0.000 0.799 274 L CB -0.705 41.442 42.059 0.146 0.000 0.925 274 L HN 0.671 nan 8.230 nan 0.000 0.446 275 K N -1.862 118.576 120.400 0.064 0.000 3.341 275 K HA -0.226 4.094 4.320 -0.000 0.000 0.305 275 K C 0.183 176.779 176.600 -0.006 0.000 1.270 275 K CA 0.631 56.930 56.287 0.020 0.000 0.897 275 K CB -2.010 30.486 32.500 -0.005 0.000 1.264 275 K HN 0.302 nan 8.250 nan 0.000 0.468 276 M N 0.941 120.535 119.600 -0.009 0.000 2.291 276 M HA 0.126 4.606 4.480 -0.000 0.000 0.324 276 M C 0.481 176.639 176.300 -0.237 0.000 1.148 276 M CA -0.582 54.631 55.300 -0.145 0.000 1.104 276 M CB 0.515 32.971 32.600 -0.239 0.000 1.483 276 M HN -0.024 nan 8.290 nan 0.000 0.467 277 D N 1.076 121.339 120.400 -0.227 0.000 2.531 277 D HA -0.048 4.592 4.640 -0.000 0.000 0.239 277 D C 1.024 177.108 176.300 -0.360 0.000 1.144 277 D CA -0.233 53.643 54.000 -0.207 0.000 0.869 277 D CB 0.858 41.564 40.800 -0.157 0.000 1.160 277 D HN 0.799 nan 8.370 nan 0.000 0.484 278 c N 3.574 122.031 118.600 -0.239 0.000 2.422 278 c HA -0.003 4.567 4.570 -0.000 0.000 0.286 278 c C 2.118 176.115 174.090 -0.154 0.000 1.412 278 c CA -0.008 56.192 56.329 -0.214 0.000 1.786 278 c CB -0.790 41.762 42.510 0.070 0.000 1.835 278 c HN 0.632 nan 8.230 nan 0.000 0.533 279 K N 0.804 121.137 120.400 -0.111 0.000 2.147 279 K HA -0.089 4.231 4.320 -0.000 0.000 0.205 279 K C 2.211 178.782 176.600 -0.048 0.000 1.049 279 K CA 1.436 57.722 56.287 -0.001 0.000 0.936 279 K CB -0.095 32.436 32.500 0.052 0.000 0.722 279 K HN 0.531 nan 8.250 nan 0.000 0.446 280 E N -0.042 120.023 120.200 -0.224 0.000 2.153 280 E HA -0.188 4.162 4.350 -0.000 0.000 0.194 280 E C 1.744 178.307 176.600 -0.061 0.000 0.988 280 E CA 1.310 57.592 56.400 -0.197 0.000 0.811 280 E CB -0.223 29.296 29.700 -0.301 0.000 0.746 280 E HN 0.555 nan 8.360 nan 0.000 0.466 281 Y N 0.717 121.040 120.300 0.038 0.000 2.421 281 Y HA -0.025 4.525 4.550 -0.000 0.000 0.292 281 Y C 1.399 177.324 175.900 0.042 0.000 1.136 281 Y CA 0.384 58.502 58.100 0.029 0.000 1.255 281 Y CB 0.151 38.614 38.460 0.004 0.000 0.991 281 Y HN 0.017 nan 8.280 nan 0.000 0.552 282 N N -0.910 117.904 118.700 0.190 0.000 2.351 282 N HA -0.039 4.701 4.740 -0.000 0.000 0.254 282 N C -0.793 174.803 175.510 0.143 0.000 1.241 282 N CA -0.172 52.975 53.050 0.161 0.000 0.883 282 N CB 0.131 38.728 38.487 0.184 0.000 1.202 282 N HN 0.165 nan 8.380 nan 0.000 0.512 283 Y N 2.783 123.025 120.300 -0.096 0.000 2.730 283 Y HA 0.052 4.602 4.550 -0.000 0.000 0.354 283 Y C 0.877 176.582 175.900 -0.325 0.000 1.139 283 Y CA 0.382 58.276 58.100 -0.345 0.000 1.516 283 Y CB -0.497 37.775 38.460 -0.314 0.000 1.204 283 Y HN 0.303 nan 8.280 nan 0.000 0.520 284 D N 1.869 122.053 120.400 -0.360 0.000 3.196 284 D HA -0.182 4.458 4.640 -0.000 0.000 0.237 284 D C -0.941 175.443 176.300 0.138 0.000 0.807 284 D CA 1.713 55.609 54.000 -0.173 0.000 2.019 284 D CB -1.084 39.507 40.800 -0.347 0.000 1.261 284 D HN 0.684 nan 8.370 nan 0.000 0.608 285 K N -0.964 119.471 120.400 0.059 0.000 2.658 285 K HA 0.719 5.039 4.320 -0.000 0.000 0.293 285 K C -1.735 174.893 176.600 0.046 0.000 1.026 285 K CA -0.848 55.516 56.287 0.129 0.000 0.871 285 K CB 1.655 34.240 32.500 0.143 0.000 1.524 285 K HN 0.072 nan 8.250 nan 0.000 0.400 286 S N 0.778 116.523 115.700 0.076 0.000 2.557 286 S HA 0.690 5.160 4.470 -0.000 0.000 0.291 286 S C -0.680 173.951 174.600 0.051 0.000 1.116 286 S CA -0.811 57.416 58.200 0.046 0.000 0.992 286 S CB 0.669 63.913 63.200 0.073 0.000 1.028 286 S HN 0.592 nan 8.310 nan 0.000 0.484 287 I N -0.834 119.746 120.570 0.016 0.000 3.191 287 I HA 0.802 4.972 4.170 -0.000 0.000 0.313 287 I C -1.478 174.708 176.117 0.114 0.000 1.193 287 I CA -1.278 60.061 61.300 0.065 0.000 0.968 287 I CB 1.874 39.839 38.000 -0.060 0.000 1.262 287 I HN 0.275 nan 8.210 nan 0.000 0.456 288 V N 2.213 122.256 119.914 0.215 0.000 2.347 288 V HA 0.436 4.556 4.120 -0.000 0.000 0.280 288 V C -1.083 175.171 176.094 0.266 0.000 1.021 288 V CA 0.024 62.467 62.300 0.239 0.000 0.847 288 V CB 0.991 32.963 31.823 0.249 0.000 0.990 288 V HN 0.718 nan 8.190 nan 0.000 0.444 289 D N 2.855 123.361 120.400 0.178 0.000 2.389 289 D HA 0.218 4.858 4.640 -0.000 0.000 0.256 289 D C 1.093 177.455 176.300 0.103 0.000 1.239 289 D CA -0.087 53.995 54.000 0.137 0.000 0.925 289 D CB 1.890 42.739 40.800 0.081 0.000 1.145 289 D HN 0.496 nan 8.370 nan 0.000 0.542 290 S N 1.179 116.930 115.700 0.084 0.000 2.507 290 S HA -0.005 4.465 4.470 -0.000 0.000 0.235 290 S C 1.793 176.420 174.600 0.045 0.000 0.988 290 S CA 0.678 58.909 58.200 0.051 0.000 0.944 290 S CB 0.119 63.315 63.200 -0.008 0.000 0.762 290 S HN 0.381 nan 8.310 nan 0.000 0.526 291 G N 0.315 109.131 108.800 0.027 0.000 2.880 291 G HA2 0.243 4.203 3.960 -0.000 0.000 0.209 291 G HA3 0.243 4.203 3.960 -0.000 0.000 0.209 291 G C 0.233 175.139 174.900 0.009 0.000 1.157 291 G CA 0.082 45.177 45.100 -0.008 0.000 0.779 291 G HN 0.482 nan 8.290 nan 0.000 0.539 292 T N 0.052 114.630 114.554 0.039 0.000 2.824 292 T HA 0.394 4.744 4.350 -0.000 0.000 0.280 292 T C 1.247 175.980 174.700 0.055 0.000 0.995 292 T CA -0.335 61.788 62.100 0.038 0.000 1.009 292 T CB 1.986 70.874 68.868 0.032 0.000 0.955 292 T HN -0.054 nan 8.240 nan 0.000 0.452 293 T N 3.133 117.718 114.554 0.050 0.000 2.770 293 T HA 0.020 4.370 4.350 -0.000 0.000 0.258 293 T C 1.023 175.757 174.700 0.056 0.000 1.039 293 T CA 0.855 62.993 62.100 0.063 0.000 1.143 293 T CB -0.056 68.842 68.868 0.051 0.000 0.866 293 T HN 0.417 nan 8.240 nan 0.000 0.428 294 N N 1.123 119.842 118.700 0.033 0.000 2.434 294 N HA 0.394 5.134 4.740 -0.000 0.000 0.266 294 N C -0.781 174.738 175.510 0.016 0.000 1.223 294 N CA -0.738 52.321 53.050 0.015 0.000 0.972 294 N CB 0.326 38.808 38.487 -0.008 0.000 1.207 294 N HN 0.090 nan 8.380 nan 0.000 0.525 295 L N 0.944 122.167 121.223 0.000 0.000 2.278 295 L HA 0.317 4.657 4.340 -0.000 0.000 0.287 295 L C -0.288 176.580 176.870 -0.004 0.000 1.072 295 L CA 0.017 54.857 54.840 0.001 0.000 0.819 295 L CB -0.077 41.973 42.059 -0.016 0.000 1.176 295 L HN 0.363 nan 8.230 nan 0.000 0.435 296 R N 6.011 126.512 120.500 0.002 0.000 2.460 296 R HA 0.732 5.072 4.340 -0.000 0.000 0.303 296 R C -1.270 175.043 176.300 0.020 0.000 0.968 296 R CA -0.756 55.344 56.100 0.001 0.000 0.889 296 R CB 1.423 31.704 30.300 -0.032 0.000 1.123 296 R HN 0.609 nan 8.270 nan 0.000 0.455 297 L N 3.368 124.630 121.223 0.066 0.000 2.381 297 L HA 0.499 4.839 4.340 -0.000 0.000 0.268 297 L C -2.379 174.543 176.870 0.087 0.000 0.997 297 L CA -2.761 52.139 54.840 0.100 0.000 0.818 297 L CB 2.357 44.523 42.059 0.179 0.000 1.310 297 L HN 0.283 nan 8.230 nan 0.000 0.416 298 P HA -0.032 nan 4.420 nan 0.000 0.266 298 P C 0.354 177.721 177.300 0.112 0.000 1.193 298 P CA -0.039 63.092 63.100 0.052 0.000 0.770 298 P CB 0.696 32.450 31.700 0.090 0.000 0.836 299 K N 3.507 123.952 120.400 0.076 0.000 2.044 299 K HA -0.325 3.994 4.320 -0.000 0.000 0.224 299 K C 1.830 178.530 176.600 0.167 0.000 1.056 299 K CA 2.495 58.845 56.287 0.105 0.000 0.962 299 K CB -0.309 32.234 32.500 0.072 0.000 0.730 299 K HN 0.254 nan 8.250 nan 0.000 0.453 300 K N -0.026 120.451 120.400 0.128 0.000 2.063 300 K HA -0.148 4.172 4.320 -0.000 0.000 0.208 300 K C 1.910 178.577 176.600 0.110 0.000 1.048 300 K CA 1.801 58.145 56.287 0.095 0.000 0.928 300 K CB 0.004 32.531 32.500 0.045 0.000 0.713 300 K HN 0.115 nan 8.250 nan 0.000 0.442 301 V N 0.848 120.848 119.914 0.143 0.000 2.307 301 V HA -0.209 3.911 4.120 -0.000 0.000 0.245 301 V C 2.027 178.207 176.094 0.144 0.000 1.045 301 V CA 1.836 64.232 62.300 0.161 0.000 1.024 301 V CB -0.681 31.271 31.823 0.214 0.000 0.651 301 V HN 0.338 nan 8.190 nan 0.000 0.449 302 F N 1.414 121.388 119.950 0.040 0.000 2.091 302 F HA -0.229 4.298 4.527 -0.000 0.000 0.299 302 F C 2.367 178.186 175.800 0.031 0.000 1.103 302 F CA 2.278 60.299 58.000 0.035 0.000 1.228 302 F CB -0.211 38.812 39.000 0.039 0.000 0.984 302 F HN 0.202 nan 8.300 nan 0.000 0.477 303 E N 0.203 120.481 120.200 0.129 0.000 2.051 303 E HA -0.210 4.140 4.350 -0.000 0.000 0.192 303 E C 2.398 178.934 176.600 -0.106 0.000 0.991 303 E CA 1.146 57.546 56.400 -0.000 0.000 0.799 303 E CB -0.505 29.245 29.700 0.084 0.000 0.748 303 E HN 0.508 nan 8.360 nan 0.000 0.449 304 A N 1.381 124.172 122.820 -0.048 0.000 1.933 304 A HA -0.155 4.165 4.320 -0.000 0.000 0.218 304 A C 2.363 179.882 177.584 -0.109 0.000 1.175 304 A CA 1.773 53.775 52.037 -0.058 0.000 0.628 304 A CB -0.693 18.306 19.000 -0.001 0.000 0.814 304 A HN 0.305 nan 8.150 nan 0.000 0.444 305 A N -0.008 122.731 122.820 -0.136 0.000 1.858 305 A HA -0.034 4.285 4.320 -0.000 0.000 0.216 305 A C 2.372 179.822 177.584 -0.223 0.000 1.190 305 A CA 2.430 54.369 52.037 -0.164 0.000 0.617 305 A CB -1.356 17.544 19.000 -0.166 0.000 0.827 305 A HN 1.201 nan 8.150 nan 0.000 0.443 306 V N -1.753 117.939 119.914 -0.369 0.000 2.515 306 V HA -0.197 3.923 4.120 -0.000 0.000 0.250 306 V C 2.134 177.933 176.094 -0.492 0.000 1.058 306 V CA 2.476 64.489 62.300 -0.479 0.000 1.064 306 V CB -0.842 30.577 31.823 -0.674 0.000 0.675 306 V HN 0.522 nan 8.190 nan 0.000 0.461 307 K N 0.162 120.359 120.400 -0.338 0.000 2.097 307 K HA -0.143 4.177 4.320 -0.000 0.000 0.206 307 K C 2.402 178.886 176.600 -0.193 0.000 1.049 307 K CA 1.645 57.778 56.287 -0.256 0.000 0.933 307 K CB -0.187 32.214 32.500 -0.166 0.000 0.717 307 K HN 0.555 nan 8.250 nan 0.000 0.442 308 S N 0.583 116.191 115.700 -0.153 0.000 2.395 308 S HA 0.049 4.519 4.470 -0.000 0.000 0.225 308 S C 1.782 176.340 174.600 -0.070 0.000 1.027 308 S CA 0.548 58.694 58.200 -0.090 0.000 0.965 308 S CB 0.015 63.177 63.200 -0.062 0.000 0.812 308 S HN 0.259 nan 8.310 nan 0.000 0.482 309 I N 0.772 121.288 120.570 -0.090 0.000 2.928 309 I HA -0.058 4.112 4.170 -0.000 0.000 0.266 309 I C 2.316 178.416 176.117 -0.029 0.000 1.234 309 I CA 0.785 62.106 61.300 0.035 0.000 1.483 309 I CB -0.069 38.037 38.000 0.176 0.000 1.097 309 I HN 0.159 nan 8.210 nan 0.000 0.455 310 K N 0.931 121.164 120.400 -0.278 0.000 2.044 310 K HA 0.008 4.328 4.320 -0.000 0.000 0.204 310 K C 2.328 178.891 176.600 -0.062 0.000 1.049 310 K CA 1.225 57.358 56.287 -0.257 0.000 0.945 310 K CB -0.132 32.101 32.500 -0.446 0.000 0.724 310 K HN 0.229 nan 8.250 nan 0.000 0.440 311 A N 1.506 124.277 122.820 -0.081 0.000 1.933 311 A HA -0.133 4.187 4.320 -0.000 0.000 0.218 311 A C 2.300 179.872 177.584 -0.019 0.000 1.175 311 A CA 1.945 53.958 52.037 -0.042 0.000 0.628 311 A CB -0.565 18.405 19.000 -0.049 0.000 0.814 311 A HN 0.353 nan 8.150 nan 0.000 0.444 312 A N -0.260 122.552 122.820 -0.013 0.000 1.930 312 A HA -0.009 4.310 4.320 -0.000 0.000 0.217 312 A C 2.256 179.814 177.584 -0.044 0.000 1.175 312 A CA 1.944 53.974 52.037 -0.012 0.000 0.627 312 A CB -0.627 18.386 19.000 0.022 0.000 0.815 312 A HN 1.036 nan 8.150 nan 0.000 0.443 313 S N 0.162 115.839 115.700 -0.040 0.000 2.614 313 S HA 0.073 4.543 4.470 -0.000 0.000 0.230 313 S C 1.406 176.059 174.600 0.088 0.000 0.952 313 S CA 0.719 58.871 58.200 -0.080 0.000 0.949 313 S CB -0.715 62.357 63.200 -0.214 0.000 0.786 313 S HN 0.677 nan 8.310 nan 0.000 0.478 314 S N 1.320 117.050 115.700 0.051 0.000 2.469 314 S HA -0.152 4.318 4.470 -0.000 0.000 0.238 314 S C 1.892 176.512 174.600 0.033 0.000 0.998 314 S CA 1.331 59.569 58.200 0.062 0.000 0.957 314 S CB -1.539 61.676 63.200 0.024 0.000 0.764 314 S HN 0.797 nan 8.310 nan 0.000 0.514 315 T N 0.026 114.582 114.554 0.002 0.000 2.849 315 T HA -0.021 4.329 4.350 -0.000 0.000 0.270 315 T C 0.501 175.181 174.700 -0.034 0.000 1.066 315 T CA 0.843 62.929 62.100 -0.022 0.000 1.130 315 T CB -0.408 68.434 68.868 -0.043 0.000 0.864 315 T HN 0.610 nan 8.240 nan 0.000 0.481 316 E N 0.434 120.614 120.200 -0.032 0.000 2.288 316 E HA 0.479 4.829 4.350 -0.000 0.000 0.268 316 E C -0.910 175.541 176.600 -0.248 0.000 0.885 316 E CA -1.040 55.259 56.400 -0.167 0.000 0.767 316 E CB 1.641 31.207 29.700 -0.223 0.000 1.220 316 E HN -0.011 nan 8.360 nan 0.000 0.427 317 K N 2.163 122.350 120.400 -0.355 0.000 2.265 317 K HA 0.410 4.730 4.320 -0.000 0.000 0.267 317 K C -1.039 175.310 176.600 -0.419 0.000 0.994 317 K CA -0.446 55.713 56.287 -0.213 0.000 0.860 317 K CB 0.593 33.041 32.500 -0.087 0.000 1.099 317 K HN 0.337 nan 8.250 nan 0.000 0.448 318 F N 3.784 123.741 119.950 0.012 0.000 2.458 318 F HA 0.361 4.888 4.527 -0.000 0.000 0.336 318 F C -1.369 174.464 175.800 0.055 0.000 1.114 318 F CA -2.386 55.543 58.000 -0.119 0.000 0.987 318 F CB 0.548 39.289 39.000 -0.431 0.000 1.130 318 F HN 0.353 nan 8.300 nan 0.000 0.458 319 P HA 0.017 nan 4.420 nan 0.000 0.272 319 P C 0.282 177.756 177.300 0.289 0.000 1.248 319 P CA -0.106 63.102 63.100 0.180 0.000 0.799 319 P CB 1.041 32.803 31.700 0.103 0.000 0.997 320 D N 0.537 121.087 120.400 0.250 0.000 2.123 320 D HA -0.118 4.522 4.640 -0.000 0.000 0.196 320 D C 2.026 178.492 176.300 0.277 0.000 0.992 320 D CA 1.925 56.096 54.000 0.286 0.000 0.833 320 D CB -0.606 40.304 40.800 0.184 0.000 0.954 320 D HN 0.606 nan 8.370 nan 0.000 0.455 321 G N 0.322 109.237 108.800 0.193 0.000 2.471 321 G HA2 -0.248 3.712 3.960 -0.000 0.000 0.219 321 G HA3 -0.248 3.712 3.960 -0.000 0.000 0.219 321 G C 1.388 176.367 174.900 0.132 0.000 1.125 321 G CA 0.071 45.262 45.100 0.151 0.000 0.775 321 G HN 0.237 nan 8.290 nan 0.000 0.548 322 F N 0.424 120.346 119.950 -0.045 0.000 2.134 322 F HA -0.017 4.509 4.527 -0.000 0.000 0.299 322 F C 2.121 177.778 175.800 -0.239 0.000 1.097 322 F CA 1.157 59.034 58.000 -0.204 0.000 1.264 322 F CB -0.244 38.507 39.000 -0.414 0.000 1.001 322 F HN 0.221 nan 8.300 nan 0.000 0.479 323 W N 0.438 121.650 121.300 -0.147 0.000 2.595 323 W HA 0.038 4.698 4.660 -0.000 0.000 0.257 323 W C 1.652 178.242 176.519 0.118 0.000 1.267 323 W CA 0.278 57.416 57.345 -0.345 0.000 1.300 323 W CB -0.401 28.919 29.460 -0.232 0.000 1.120 323 W HN 0.009 nan 8.180 nan 0.000 0.618 324 L N 0.070 121.459 121.223 0.276 0.000 2.592 324 L HA 0.315 4.655 4.340 -0.000 0.000 0.227 324 L C 1.989 178.956 176.870 0.163 0.000 1.127 324 L CA 0.725 55.716 54.840 0.251 0.000 0.884 324 L CB -0.549 41.616 42.059 0.177 0.000 1.065 324 L HN 0.248 nan 8.230 nan 0.000 0.457 325 G N -0.294 108.570 108.800 0.106 0.000 2.195 325 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.246 325 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.246 325 G C 0.797 175.715 174.900 0.029 0.000 0.984 325 G CA 0.533 45.664 45.100 0.050 0.000 0.633 325 G HN 0.399 nan 8.290 nan 0.000 0.525 326 E N 0.346 120.572 120.200 0.044 0.000 2.004 326 E HA 0.055 4.405 4.350 -0.000 0.000 0.192 326 E C 1.302 177.934 176.600 0.053 0.000 0.987 326 E CA 0.636 57.065 56.400 0.048 0.000 0.822 326 E CB -0.069 29.666 29.700 0.058 0.000 0.779 326 E HN 0.669 nan 8.360 nan 0.000 0.458 327 Q N 0.780 120.624 119.800 0.073 0.000 2.421 327 Q HA 0.182 4.522 4.340 -0.000 0.000 0.255 327 Q C -0.521 175.566 176.000 0.145 0.000 1.013 327 Q CA -0.003 55.856 55.803 0.094 0.000 0.895 327 Q CB 0.570 29.373 28.738 0.108 0.000 1.271 327 Q HN 0.203 nan 8.270 nan 0.000 0.460 328 L N -0.557 120.737 121.223 0.118 0.000 2.337 328 L HA 0.549 4.889 4.340 -0.000 0.000 0.269 328 L C -0.311 176.604 176.870 0.074 0.000 1.018 328 L CA -1.009 53.920 54.840 0.147 0.000 0.876 328 L CB 0.780 42.885 42.059 0.075 0.000 1.236 328 L HN 0.278 nan 8.230 nan 0.000 0.436 329 V N 3.542 123.511 119.914 0.092 0.000 2.999 329 V HA 0.329 4.449 4.120 -0.000 0.000 0.307 329 V C 0.256 176.144 176.094 -0.342 0.000 1.084 329 V CA 0.251 62.398 62.300 -0.256 0.000 1.155 329 V CB 0.834 32.325 31.823 -0.552 0.000 0.975 329 V HN 1.107 nan 8.190 nan 0.000 0.490 330 C N 4.886 123.843 119.300 -0.572 0.000 3.173 330 C HA 0.723 5.183 4.460 -0.000 0.000 0.310 330 C C -0.722 173.897 174.990 -0.618 0.000 1.306 330 C CA -1.558 57.199 59.018 -0.435 0.000 1.426 330 C CB 0.994 28.621 27.740 -0.188 0.000 1.800 330 C HN 0.911 nan 8.230 nan 0.000 0.470 331 W N -0.231 121.073 121.300 0.007 0.000 3.055 331 W HA 0.505 5.165 4.660 -0.000 0.000 0.340 331 W C -0.222 176.291 176.519 -0.010 0.000 1.180 331 W CA -0.440 56.898 57.345 -0.012 0.000 1.077 331 W CB 1.051 30.503 29.460 -0.012 0.000 1.479 331 W HN 0.793 nan 8.180 nan 0.000 0.593 332 Q N 0.972 120.924 119.800 0.253 0.000 2.373 332 Q HA 0.378 4.718 4.340 -0.000 0.000 0.255 332 Q C 0.076 176.162 176.000 0.145 0.000 0.980 332 Q CA -0.052 55.834 55.803 0.140 0.000 0.882 332 Q CB 1.181 29.979 28.738 0.101 0.000 1.249 332 Q HN 0.433 nan 8.270 nan 0.000 0.438 333 A N 2.349 125.230 122.820 0.102 0.000 2.548 333 A HA 0.358 4.678 4.320 -0.000 0.000 0.247 333 A C 1.119 178.764 177.584 0.101 0.000 1.067 333 A CA 0.848 52.946 52.037 0.101 0.000 0.757 333 A CB -0.692 18.351 19.000 0.070 0.000 0.996 333 A HN 1.135 nan 8.150 nan 0.000 0.504 334 G N 1.684 110.560 108.800 0.126 0.000 2.317 334 G HA2 -0.275 3.685 3.960 -0.000 0.000 0.227 334 G HA3 -0.275 3.685 3.960 -0.000 0.000 0.227 334 G C 1.029 175.988 174.900 0.097 0.000 1.042 334 G CA 1.022 46.194 45.100 0.121 0.000 0.623 334 G HN 2.106 nan 8.290 nan 0.000 0.509 335 T N 0.403 114.991 114.554 0.056 0.000 3.312 335 T HA 0.458 4.808 4.350 -0.000 0.000 0.251 335 T C 0.702 175.280 174.700 -0.202 0.000 1.012 335 T CA 0.953 63.040 62.100 -0.022 0.000 0.925 335 T CB -0.051 68.816 68.868 -0.000 0.000 1.049 335 T HN 0.423 nan 8.240 nan 0.000 0.583 336 T N 6.016 120.414 114.554 -0.261 0.000 2.829 336 T HA 0.186 4.536 4.350 -0.000 0.000 0.293 336 T C -2.171 171.936 174.700 -0.988 0.000 0.970 336 T CA -0.695 60.922 62.100 -0.804 0.000 1.168 336 T CB 0.676 69.050 68.868 -0.824 0.000 0.911 336 T HN 0.286 nan 8.240 nan 0.000 0.535 337 P HA 0.147 nan 4.420 nan 0.000 0.231 337 P C 0.053 177.117 177.300 -0.393 0.000 1.811 337 P CA -0.399 62.333 63.100 -0.613 0.000 1.051 337 P CB -0.191 31.169 31.700 -0.565 0.000 1.951 338 W N 2.271 123.480 121.300 -0.152 0.000 2.374 338 W HA -0.190 4.470 4.660 -0.000 0.000 0.288 338 W C 2.127 178.652 176.519 0.010 0.000 1.218 338 W CA 1.169 58.487 57.345 -0.046 0.000 1.245 338 W CB -1.143 28.272 29.460 -0.075 0.000 1.126 338 W HN 0.332 nan 8.180 nan 0.000 0.545 339 N N 1.818 120.582 118.700 0.106 0.000 2.348 339 N HA -0.191 4.549 4.740 -0.000 0.000 0.185 339 N C 1.487 176.973 175.510 -0.040 0.000 1.019 339 N CA 1.598 54.624 53.050 -0.041 0.000 0.880 339 N CB -0.820 37.535 38.487 -0.220 0.000 0.965 339 N HN 0.368 nan 8.380 nan 0.000 0.437 340 I N -4.270 116.256 120.570 -0.075 0.000 3.793 340 I HA 0.337 4.507 4.170 -0.000 0.000 0.315 340 I C -0.732 175.251 176.117 -0.224 0.000 1.275 340 I CA -0.496 60.701 61.300 -0.172 0.000 1.214 340 I CB -0.126 37.720 38.000 -0.256 0.000 1.018 340 I HN -0.148 nan 8.210 nan 0.000 0.439 341 F N 3.963 123.975 119.950 0.103 0.000 2.427 341 F HA 0.608 5.135 4.527 -0.000 0.000 0.346 341 F C -2.159 173.763 175.800 0.203 0.000 1.120 341 F CA -2.683 55.438 58.000 0.201 0.000 1.033 341 F CB 1.105 40.233 39.000 0.213 0.000 1.126 341 F HN -0.114 nan 8.300 nan 0.000 0.462 342 P HA 0.263 nan 4.420 nan 0.000 0.276 342 P C -0.758 176.736 177.300 0.323 0.000 1.252 342 P CA -0.354 62.908 63.100 0.270 0.000 0.802 342 P CB 1.647 33.457 31.700 0.184 0.000 1.035 343 V N -0.988 119.045 119.914 0.198 0.000 2.785 343 V HA 0.509 4.629 4.120 -0.000 0.000 0.300 343 V C 0.014 176.185 176.094 0.129 0.000 1.062 343 V CA -0.598 61.807 62.300 0.175 0.000 1.029 343 V CB 0.444 32.322 31.823 0.092 0.000 1.024 343 V HN 0.287 nan 8.190 nan 0.000 0.477 344 I N 3.231 123.869 120.570 0.113 0.000 2.406 344 I HA 0.475 4.645 4.170 -0.000 0.000 0.290 344 I C -0.092 176.005 176.117 -0.033 0.000 0.999 344 I CA -0.214 61.098 61.300 0.020 0.000 1.124 344 I CB 1.996 39.991 38.000 -0.009 0.000 1.289 344 I HN 0.714 nan 8.210 nan 0.000 0.441 345 S N 7.245 122.891 115.700 -0.090 0.000 2.449 345 S HA 0.616 5.086 4.470 -0.000 0.000 0.310 345 S C -0.425 174.036 174.600 -0.232 0.000 1.096 345 S CA -0.653 57.427 58.200 -0.200 0.000 1.095 345 S CB 1.298 64.341 63.200 -0.263 0.000 1.007 345 S HN 0.362 nan 8.310 nan 0.000 0.474 346 L N 3.688 124.718 121.223 -0.322 0.000 2.280 346 L HA 0.477 4.817 4.340 -0.000 0.000 0.287 346 L C -1.226 175.362 176.870 -0.470 0.000 1.023 346 L CA -0.754 53.889 54.840 -0.328 0.000 0.819 346 L CB 0.510 42.380 42.059 -0.315 0.000 1.212 346 L HN 0.619 nan 8.230 nan 0.000 0.420 347 Y N 3.993 124.021 120.300 -0.455 0.000 2.313 347 Y HA 0.503 5.053 4.550 -0.000 0.000 0.332 347 Y C 0.118 175.715 175.900 -0.506 0.000 1.071 347 Y CA -0.265 57.531 58.100 -0.507 0.000 1.169 347 Y CB 1.155 39.364 38.460 -0.419 0.000 1.192 347 Y HN 0.372 nan 8.280 nan 0.000 0.487 348 L N 4.159 125.011 121.223 -0.618 0.000 2.334 348 L HA 0.485 4.825 4.340 -0.000 0.000 0.273 348 L C 0.023 176.681 176.870 -0.353 0.000 1.013 348 L CA -1.124 53.389 54.840 -0.545 0.000 0.816 348 L CB 1.744 43.308 42.059 -0.825 0.000 1.278 348 L HN 0.608 nan 8.230 nan 0.000 0.431 349 M N 1.527 121.066 119.600 -0.101 0.000 2.260 349 M HA 0.157 4.637 4.480 -0.000 0.000 0.348 349 M C 0.535 176.938 176.300 0.171 0.000 1.342 349 M CA 0.453 55.778 55.300 0.042 0.000 1.040 349 M CB 0.640 33.284 32.600 0.074 0.000 1.810 349 M HN 0.764 nan 8.290 nan 0.000 0.453 350 G N 3.510 112.463 108.800 0.254 0.000 2.574 350 G HA2 0.248 4.208 3.960 -0.000 0.000 0.248 350 G HA3 0.248 4.208 3.960 -0.000 0.000 0.248 350 G C -0.010 175.059 174.900 0.281 0.000 1.422 350 G CA -0.295 45.050 45.100 0.408 0.000 1.051 350 G HN 0.876 nan 8.290 nan 0.000 0.560 351 E N -1.638 118.713 120.200 0.253 0.000 2.389 351 E HA 0.130 4.480 4.350 -0.000 0.000 0.199 351 E C 0.915 177.584 176.600 0.116 0.000 0.978 351 E CA 0.004 56.499 56.400 0.158 0.000 0.912 351 E CB 0.814 30.586 29.700 0.119 0.000 0.907 351 E HN 0.306 nan 8.360 nan 0.000 0.494 352 V N -0.840 119.152 119.914 0.130 0.000 3.093 352 V HA 0.409 4.529 4.120 -0.000 0.000 0.320 352 V C 0.298 176.451 176.094 0.098 0.000 1.093 352 V CA -0.993 61.365 62.300 0.097 0.000 1.016 352 V CB 1.461 33.337 31.823 0.087 0.000 1.096 352 V HN 0.022 nan 8.190 nan 0.000 0.452 353 T N 1.656 116.255 114.554 0.075 0.000 2.916 353 T HA 0.177 4.527 4.350 -0.000 0.000 0.303 353 T C 0.689 175.433 174.700 0.074 0.000 1.025 353 T CA 0.783 62.923 62.100 0.067 0.000 1.142 353 T CB -0.549 68.348 68.868 0.049 0.000 0.947 353 T HN 1.282 nan 8.240 nan 0.000 0.544 354 N N 1.230 119.973 118.700 0.072 0.000 2.714 354 N HA -0.152 4.588 4.740 -0.000 0.000 0.250 354 N C -0.495 175.075 175.510 0.099 0.000 1.117 354 N CA 1.003 54.096 53.050 0.072 0.000 0.719 354 N CB -0.920 37.601 38.487 0.057 0.000 1.081 354 N HN 0.889 nan 8.380 nan 0.000 0.557 355 Q N 0.797 120.673 119.800 0.127 0.000 2.333 355 Q HA 0.557 4.897 4.340 -0.000 0.000 0.267 355 Q C -0.465 175.664 176.000 0.216 0.000 1.012 355 Q CA -0.257 55.653 55.803 0.178 0.000 0.824 355 Q CB 1.726 30.582 28.738 0.197 0.000 1.290 355 Q HN 0.311 nan 8.270 nan 0.000 0.449 356 S N 2.794 118.641 115.700 0.246 0.000 2.745 356 S HA 0.906 5.376 4.470 -0.000 0.000 0.306 356 S C -0.603 174.191 174.600 0.323 0.000 1.137 356 S CA -0.631 57.706 58.200 0.228 0.000 0.900 356 S CB 1.374 64.655 63.200 0.135 0.000 1.176 356 S HN 0.579 nan 8.310 nan 0.000 0.520 357 F N -1.587 118.385 119.950 0.037 0.000 2.715 357 F HA 0.868 5.395 4.527 -0.000 0.000 0.318 357 F C -0.908 174.685 175.800 -0.346 0.000 1.141 357 F CA -1.325 56.557 58.000 -0.196 0.000 0.950 357 F CB 1.322 39.984 39.000 -0.562 0.000 1.374 357 F HN 0.952 nan 8.300 nan 0.000 0.477 358 R N 1.947 122.180 120.500 -0.445 0.000 2.744 358 R HA 0.810 5.150 4.340 -0.000 0.000 0.279 358 R C -1.574 174.431 176.300 -0.491 0.000 0.977 358 R CA -0.952 54.664 56.100 -0.808 0.000 0.906 358 R CB 2.521 31.963 30.300 -1.429 0.000 1.197 358 R HN 1.000 nan 8.270 nan 0.000 0.463 359 I N -0.405 119.834 120.570 -0.551 0.000 2.412 359 I HA 0.499 4.669 4.170 -0.000 0.000 0.296 359 I C -0.961 175.038 176.117 -0.196 0.000 0.987 359 I CA -0.667 60.386 61.300 -0.412 0.000 1.180 359 I CB 2.329 39.833 38.000 -0.827 0.000 1.340 359 I HN 0.507 nan 8.210 nan 0.000 0.455 360 T N 7.197 121.776 114.554 0.042 0.000 2.797 360 T HA 0.626 4.976 4.350 -0.000 0.000 0.279 360 T C -0.258 174.536 174.700 0.156 0.000 0.991 360 T CA -0.231 61.895 62.100 0.042 0.000 0.979 360 T CB 1.325 70.192 68.868 -0.001 0.000 0.943 360 T HN 0.426 nan 8.240 nan 0.000 0.444 361 I N 3.745 124.381 120.570 0.110 0.000 2.362 361 I HA 0.390 4.560 4.170 -0.000 0.000 0.289 361 I C -0.115 176.066 176.117 0.107 0.000 0.994 361 I CA -0.588 60.782 61.300 0.115 0.000 1.158 361 I CB 1.240 39.339 38.000 0.166 0.000 1.315 361 I HN 0.367 nan 8.210 nan 0.000 0.451 362 L N 7.603 128.822 121.223 -0.007 0.000 2.439 362 L HA 0.380 4.720 4.340 -0.000 0.000 0.259 362 L C -1.181 175.545 176.870 -0.240 0.000 1.129 362 L CA -1.510 53.287 54.840 -0.071 0.000 0.803 362 L CB 0.568 42.527 42.059 -0.167 0.000 1.161 362 L HN 0.397 nan 8.230 nan 0.000 0.462 363 P HA -0.161 nan 4.420 nan 0.000 0.222 363 P C 0.892 177.867 177.300 -0.541 0.000 1.147 363 P CA 1.068 63.621 63.100 -0.912 0.000 0.790 363 P CB 0.233 31.751 31.700 -0.302 0.000 0.780 364 Q N -0.492 119.008 119.800 -0.499 0.000 2.439 364 Q HA -0.120 4.220 4.340 -0.000 0.000 0.211 364 Q C 2.230 178.063 176.000 -0.278 0.000 0.978 364 Q CA 1.312 56.756 55.803 -0.599 0.000 0.897 364 Q CB -0.446 27.810 28.738 -0.804 0.000 0.956 364 Q HN 0.467 nan 8.270 nan 0.000 0.483 365 Q N -1.529 118.126 119.800 -0.241 0.000 2.287 365 Q HA -0.025 4.315 4.340 -0.000 0.000 0.201 365 Q C 1.017 177.010 176.000 -0.013 0.000 0.946 365 Q CA 0.696 56.441 55.803 -0.096 0.000 0.868 365 Q CB 0.165 28.869 28.738 -0.058 0.000 0.967 365 Q HN 0.651 nan 8.270 nan 0.000 0.516 366 Y N -0.873 119.413 120.300 -0.023 0.000 2.471 366 Y HA 0.359 4.909 4.550 -0.000 0.000 0.286 366 Y C 0.028 175.900 175.900 -0.048 0.000 1.188 366 Y CA -0.060 58.002 58.100 -0.064 0.000 1.286 366 Y CB -0.015 38.383 38.460 -0.104 0.000 1.072 366 Y HN -0.148 nan 8.280 nan 0.000 0.517 367 L N 2.778 123.979 121.223 -0.037 0.000 2.366 367 L HA 0.432 4.772 4.340 -0.000 0.000 0.266 367 L C -0.167 176.834 176.870 0.218 0.000 1.010 367 L CA -0.631 54.255 54.840 0.076 0.000 0.879 367 L CB 1.248 43.226 42.059 -0.134 0.000 1.228 367 L HN 0.084 nan 8.230 nan 0.000 0.439 368 R N 5.013 125.654 120.500 0.235 0.000 2.347 368 R HA 0.295 4.635 4.340 -0.000 0.000 0.304 368 R C -2.261 174.236 176.300 0.329 0.000 1.072 368 R CA -1.271 54.970 56.100 0.236 0.000 0.980 368 R CB 0.948 31.331 30.300 0.138 0.000 0.986 368 R HN 0.222 nan 8.270 nan 0.000 0.448 369 P HA 0.049 nan 4.420 nan 0.000 0.278 369 P C -0.662 176.656 177.300 0.030 0.000 1.238 369 P CA -0.202 62.977 63.100 0.132 0.000 0.794 369 P CB 1.386 33.182 31.700 0.159 0.000 0.955 370 V N -0.815 119.064 119.914 -0.058 0.000 3.329 370 V HA 0.728 4.848 4.120 -0.000 0.000 0.308 370 V C -0.540 175.519 176.094 -0.060 0.000 1.375 370 V CA -0.686 61.593 62.300 -0.036 0.000 1.015 370 V CB 1.497 33.310 31.823 -0.016 0.000 1.155 370 V HN 0.618 nan 8.190 nan 0.000 0.479 371 E N 0.335 120.507 120.200 -0.045 0.000 2.378 371 E HA 0.388 4.738 4.350 -0.000 0.000 0.265 371 E C -0.708 175.866 176.600 -0.043 0.000 0.932 371 E CA -0.319 56.055 56.400 -0.043 0.000 0.795 371 E CB 1.763 31.446 29.700 -0.029 0.000 1.296 371 E HN 0.839 nan 8.360 nan 0.000 0.438 380 C N 2.671 121.742 119.300 -0.381 0.000 2.382 380 C HA 0.750 5.210 4.460 -0.000 0.000 0.327 380 C C -0.382 174.297 174.990 -0.519 0.000 1.250 380 C CA -0.570 58.255 59.018 -0.321 0.000 1.707 380 C CB -0.048 27.600 27.740 -0.154 0.000 2.272 380 C HN 0.474 nan 8.230 nan 0.000 0.506 381 Y N 0.503 120.872 120.300 0.115 0.000 2.665 381 Y HA 0.705 5.255 4.550 -0.000 0.000 0.336 381 Y C -0.007 176.009 175.900 0.193 0.000 1.085 381 Y CA -1.024 57.177 58.100 0.167 0.000 1.096 381 Y CB 1.381 39.975 38.460 0.224 0.000 1.301 381 Y HN 0.549 nan 8.280 nan 0.000 0.493 382 K N 0.708 121.325 120.400 0.362 0.000 2.501 382 K HA 0.402 4.722 4.320 -0.000 0.000 0.252 382 K C -1.903 174.767 176.600 0.116 0.000 0.934 382 K CA -0.727 55.681 56.287 0.202 0.000 0.797 382 K CB 1.364 33.931 32.500 0.112 0.000 1.270 382 K HN 0.536 nan 8.250 nan 0.000 0.431 383 F N 3.315 123.014 119.950 -0.418 0.000 2.519 383 F HA 0.247 4.774 4.527 -0.000 0.000 0.375 383 F C 0.400 176.133 175.800 -0.112 0.000 1.084 383 F CA 0.026 57.766 58.000 -0.433 0.000 1.147 383 F CB 0.755 39.170 39.000 -0.975 0.000 1.088 383 F HN 0.651 nan 8.300 nan 0.000 0.555 384 A N 7.760 130.439 122.820 -0.234 0.000 2.684 384 A HA 0.414 4.734 4.320 -0.000 0.000 0.288 384 A C 0.058 177.498 177.584 -0.240 0.000 1.337 384 A CA -0.232 51.718 52.037 -0.146 0.000 0.946 384 A CB -0.978 18.012 19.000 -0.017 0.000 1.093 384 A HN 0.603 nan 8.150 nan 0.000 0.543 385 I N 0.550 120.811 120.570 -0.515 0.000 2.406 385 I HA 0.357 4.527 4.170 -0.000 0.000 0.290 385 I C -0.387 175.737 176.117 0.011 0.000 0.999 385 I CA -0.210 60.890 61.300 -0.332 0.000 1.124 385 I CB 2.214 39.857 38.000 -0.594 0.000 1.289 385 I HN 0.095 nan 8.210 nan 0.000 0.441 386 S N 4.337 120.095 115.700 0.096 0.000 2.599 386 S HA 0.410 4.880 4.470 -0.000 0.000 0.294 386 S C -0.734 173.745 174.600 -0.203 0.000 1.094 386 S CA -0.735 57.476 58.200 0.017 0.000 0.931 386 S CB 2.076 65.247 63.200 -0.050 0.000 1.093 386 S HN 0.611 nan 8.310 nan 0.000 0.488 387 Q N 1.055 120.414 119.800 -0.735 0.000 2.288 387 Q HA 0.495 4.835 4.340 -0.000 0.000 0.254 387 Q C -0.700 175.111 176.000 -0.316 0.000 0.932 387 Q CA -0.102 55.225 55.803 -0.792 0.000 0.902 387 Q CB 0.864 28.978 28.738 -1.040 0.000 1.203 387 Q HN 0.622 nan 8.270 nan 0.000 0.415 388 S N 1.142 116.726 115.700 -0.193 0.000 2.542 388 S HA 0.428 4.898 4.470 -0.000 0.000 0.293 388 S C -0.137 174.386 174.600 -0.129 0.000 1.089 388 S CA -0.263 57.856 58.200 -0.134 0.000 0.961 388 S CB 1.532 64.672 63.200 -0.101 0.000 1.062 388 S HN 0.708 nan 8.310 nan 0.000 0.483 389 S N 0.944 116.565 115.700 -0.133 0.000 2.629 389 S HA 0.172 4.642 4.470 -0.000 0.000 0.236 389 S C 0.499 174.976 174.600 -0.205 0.000 1.010 389 S CA 0.289 58.398 58.200 -0.151 0.000 0.981 389 S CB -0.091 63.046 63.200 -0.105 0.000 0.919 389 S HN 0.900 nan 8.310 nan 0.000 0.514 390 T N -1.822 112.617 114.554 -0.193 0.000 3.487 390 T HA 0.640 4.990 4.350 -0.000 0.000 0.287 390 T C 0.745 175.319 174.700 -0.209 0.000 1.004 390 T CA 0.021 62.000 62.100 -0.202 0.000 0.977 390 T CB 0.035 68.814 68.868 -0.149 0.000 1.180 390 T HN 1.302 nan 8.240 nan 0.000 0.490 391 G N 1.154 109.821 108.800 -0.222 0.000 2.660 391 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.247 391 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.247 391 G C -0.520 174.325 174.900 -0.092 0.000 1.328 391 G CA -0.603 44.403 45.100 -0.156 0.000 0.884 391 G HN 0.579 nan 8.290 nan 0.000 0.531 392 T N 0.331 114.857 114.554 -0.046 0.000 2.806 392 T HA 0.543 4.893 4.350 -0.000 0.000 0.290 392 T C 0.199 174.875 174.700 -0.041 0.000 0.966 392 T CA -0.097 61.991 62.100 -0.019 0.000 1.060 392 T CB 1.482 70.362 68.868 0.020 0.000 0.927 392 T HN 1.095 nan 8.240 nan 0.000 0.485 393 V N 5.043 124.937 119.914 -0.033 0.000 2.407 393 V HA 0.344 4.463 4.120 -0.000 0.000 0.291 393 V C -0.043 176.059 176.094 0.012 0.000 1.018 393 V CA -0.756 61.528 62.300 -0.027 0.000 0.842 393 V CB 1.360 33.156 31.823 -0.046 0.000 0.996 393 V HN 0.912 nan 8.190 nan 0.000 0.426 394 M N 4.624 124.249 119.600 0.042 0.000 2.497 394 M HA 0.394 4.874 4.480 -0.000 0.000 0.336 394 M C 0.959 177.316 176.300 0.095 0.000 1.378 394 M CA 0.227 55.570 55.300 0.071 0.000 1.375 394 M CB 0.510 33.166 32.600 0.095 0.000 1.337 394 M HN 0.816 nan 8.290 nan 0.000 0.461 395 G N 0.983 109.830 108.800 0.077 0.000 2.510 395 G HA2 0.491 4.451 3.960 -0.000 0.000 0.280 395 G HA3 0.491 4.451 3.960 -0.000 0.000 0.280 395 G C 0.909 175.872 174.900 0.104 0.000 1.386 395 G CA -0.057 45.093 45.100 0.084 0.000 1.047 395 G HN 0.736 nan 8.290 nan 0.000 0.527 396 A N -1.091 121.794 122.820 0.107 0.000 1.958 396 A HA -0.118 4.202 4.320 -0.000 0.000 0.221 396 A C 2.593 180.248 177.584 0.118 0.000 1.178 396 A CA 3.338 55.451 52.037 0.127 0.000 0.642 396 A CB -1.058 18.068 19.000 0.210 0.000 0.816 396 A HN 1.369 nan 8.150 nan 0.000 0.453 397 V N -2.330 117.647 119.914 0.105 0.000 2.515 397 V HA -0.177 3.943 4.120 -0.000 0.000 0.250 397 V C 2.108 178.259 176.094 0.095 0.000 1.058 397 V CA 1.672 64.026 62.300 0.090 0.000 1.064 397 V CB -0.878 30.992 31.823 0.078 0.000 0.675 397 V HN 0.398 nan 8.190 nan 0.000 0.461 398 I N 0.019 120.666 120.570 0.129 0.000 2.235 398 I HA -0.086 4.084 4.170 -0.000 0.000 0.241 398 I C 2.721 179.016 176.117 0.296 0.000 1.085 398 I CA 1.777 63.197 61.300 0.201 0.000 1.378 398 I CB -1.138 36.973 38.000 0.184 0.000 1.076 398 I HN 0.295 nan 8.210 nan 0.000 0.415 399 M N 0.179 119.923 119.600 0.241 0.000 2.202 399 M HA -0.180 4.300 4.480 -0.000 0.000 0.262 399 M C 0.679 177.060 176.300 0.134 0.000 1.063 399 M CA 1.142 56.584 55.300 0.237 0.000 1.097 399 M CB -0.529 32.144 32.600 0.122 0.000 1.382 399 M HN 0.184 nan 8.290 nan 0.000 0.413 400 E N -0.268 119.955 120.200 0.040 0.000 2.418 400 E HA 0.104 4.454 4.350 -0.000 0.000 0.261 400 E C 1.044 177.542 176.600 -0.170 0.000 1.070 400 E CA 0.496 56.871 56.400 -0.041 0.000 0.931 400 E CB 0.236 29.932 29.700 -0.007 0.000 0.954 400 E HN 0.475 nan 8.360 nan 0.000 0.439 401 G N 1.710 110.390 108.800 -0.200 0.000 2.189 401 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.267 401 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.267 401 G C -0.114 174.429 174.900 -0.595 0.000 0.975 401 G CA 0.318 45.187 45.100 -0.386 0.000 0.644 401 G HN 0.408 nan 8.290 nan 0.000 0.537 402 F N -1.569 118.428 119.950 0.078 0.000 2.588 402 F HA 0.629 5.155 4.527 -0.000 0.000 0.314 402 F C -0.228 175.631 175.800 0.098 0.000 1.069 402 F CA -1.631 56.434 58.000 0.109 0.000 0.931 402 F CB 1.507 40.613 39.000 0.177 0.000 1.260 402 F HN -0.011 nan 8.300 nan 0.000 0.465 403 Y N 2.642 123.019 120.300 0.128 0.000 2.341 403 Y HA 0.661 5.211 4.550 -0.000 0.000 0.340 403 Y C -1.057 174.708 175.900 -0.225 0.000 0.997 403 Y CA -1.456 56.615 58.100 -0.050 0.000 1.149 403 Y CB 0.986 39.409 38.460 -0.061 0.000 1.171 403 Y HN 0.280 nan 8.280 nan 0.000 0.494 404 V N 7.284 126.875 119.914 -0.538 0.000 2.409 404 V HA 0.388 4.508 4.120 -0.000 0.000 0.291 404 V C -0.714 174.807 176.094 -0.955 0.000 1.020 404 V CA -1.028 60.753 62.300 -0.864 0.000 0.848 404 V CB 1.400 32.780 31.823 -0.739 0.000 0.990 404 V HN 0.545 nan 8.190 nan 0.000 0.430 405 V N 5.514 124.800 119.914 -1.046 0.000 2.350 405 V HA 0.417 4.537 4.120 -0.000 0.000 0.276 405 V C -0.419 175.176 176.094 -0.833 0.000 1.028 405 V CA -0.287 61.531 62.300 -0.803 0.000 0.860 405 V CB 1.047 32.517 31.823 -0.588 0.000 0.990 405 V HN 0.722 nan 8.190 nan 0.000 0.453 406 F N 2.865 122.315 119.950 -0.833 0.000 2.499 406 F HA 0.278 4.805 4.527 -0.000 0.000 0.353 406 F C 0.816 176.257 175.800 -0.597 0.000 1.196 406 F CA -0.447 57.001 58.000 -0.919 0.000 1.244 406 F CB 0.392 38.328 39.000 -1.774 0.000 1.577 406 F HN 0.428 nan 8.300 nan 0.000 0.614 407 D N 2.717 122.999 120.400 -0.196 0.000 2.517 407 D HA 0.100 4.740 4.640 -0.000 0.000 0.220 407 D C 1.397 177.721 176.300 0.041 0.000 1.158 407 D CA 0.078 54.037 54.000 -0.068 0.000 0.992 407 D CB 0.267 41.030 40.800 -0.062 0.000 1.058 407 D HN 0.418 nan 8.370 nan 0.000 0.516 408 R N 1.624 122.187 120.500 0.104 0.000 2.096 408 R HA -0.079 4.261 4.340 -0.000 0.000 0.235 408 R C 2.098 178.513 176.300 0.192 0.000 1.127 408 R CA 1.369 57.619 56.100 0.249 0.000 0.968 408 R CB -0.026 30.462 30.300 0.313 0.000 0.861 408 R HN 0.354 nan 8.270 nan 0.000 0.440 409 A N 1.107 124.008 122.820 0.135 0.000 1.972 409 A HA -0.131 4.189 4.320 -0.000 0.000 0.219 409 A C 1.712 179.328 177.584 0.054 0.000 1.169 409 A CA 1.212 53.307 52.037 0.098 0.000 0.635 409 A CB -0.150 18.899 19.000 0.081 0.000 0.810 409 A HN 0.200 nan 8.150 nan 0.000 0.446 410 R N -1.506 119.008 120.500 0.023 0.000 2.468 410 R HA 0.204 4.544 4.340 -0.000 0.000 0.280 410 R C -0.418 175.885 176.300 0.006 0.000 0.963 410 R CA -0.033 56.056 56.100 -0.018 0.000 1.083 410 R CB 0.139 30.379 30.300 -0.101 0.000 1.200 410 R HN 0.405 nan 8.270 nan 0.000 0.541 411 K N 1.704 122.143 120.400 0.064 0.000 3.257 411 K HA -0.230 4.090 4.320 -0.000 0.000 0.270 411 K C -0.651 176.008 176.600 0.099 0.000 0.984 411 K CA 0.929 57.275 56.287 0.100 0.000 0.739 411 K CB -0.899 31.638 32.500 0.063 0.000 1.351 411 K HN 0.461 nan 8.250 nan 0.000 0.463 412 R N -0.812 119.742 120.500 0.090 0.000 2.764 412 R HA 0.671 5.011 4.340 -0.000 0.000 0.270 412 R C -1.054 175.297 176.300 0.086 0.000 1.014 412 R CA -1.138 55.026 56.100 0.107 0.000 0.904 412 R CB 1.321 31.657 30.300 0.060 0.000 1.236 412 R HN 0.044 nan 8.270 nan 0.000 0.466 413 I N 0.957 121.582 120.570 0.092 0.000 2.436 413 I HA 0.452 4.622 4.170 -0.000 0.000 0.289 413 I C 0.013 176.046 176.117 -0.141 0.000 1.010 413 I CA -0.858 60.333 61.300 -0.182 0.000 1.098 413 I CB 2.325 40.151 38.000 -0.291 0.000 1.266 413 I HN 0.868 nan 8.210 nan 0.000 0.434 414 G N 5.305 113.803 108.800 -0.503 0.000 2.371 414 G HA2 0.717 4.677 3.960 -0.000 0.000 0.326 414 G HA3 0.717 4.677 3.960 -0.000 0.000 0.326 414 G C -1.319 173.045 174.900 -0.892 0.000 1.127 414 G CA -0.225 44.330 45.100 -0.908 0.000 0.885 414 G HN 0.320 nan 8.290 nan 0.000 0.477 415 F N 0.541 120.139 119.950 -0.588 0.000 2.540 415 F HA 0.739 5.266 4.527 -0.000 0.000 0.317 415 F C 0.420 176.020 175.800 -0.333 0.000 1.104 415 F CA -0.522 57.228 58.000 -0.417 0.000 0.913 415 F CB 2.739 41.527 39.000 -0.354 0.000 1.170 415 F HN 0.717 nan 8.300 nan 0.000 0.450 416 A N 1.509 124.323 122.820 -0.011 0.000 2.556 416 A HA 0.761 5.081 4.320 -0.000 0.000 0.294 416 A C -1.410 176.387 177.584 0.356 0.000 1.091 416 A CA -0.854 51.239 52.037 0.093 0.000 0.704 416 A CB 1.135 20.038 19.000 -0.161 0.000 1.300 416 A HN 0.451 nan 8.150 nan 0.000 0.406 417 V N 1.650 121.782 119.914 0.364 0.000 2.540 417 V HA 0.216 4.336 4.120 -0.000 0.000 0.297 417 V C 1.230 177.499 176.094 0.290 0.000 1.024 417 V CA 0.387 62.889 62.300 0.337 0.000 1.105 417 V CB 1.048 32.990 31.823 0.199 0.000 0.938 417 V HN 0.918 nan 8.190 nan 0.000 0.482 418 S N 3.994 119.819 115.700 0.208 0.000 2.564 418 S HA 0.341 4.811 4.470 -0.000 0.000 0.278 418 S C 1.376 176.045 174.600 0.116 0.000 1.333 418 S CA -0.088 58.199 58.200 0.145 0.000 1.048 418 S CB 1.208 64.437 63.200 0.049 0.000 0.900 418 S HN 0.993 nan 8.310 nan 0.000 0.505 419 A N 3.086 125.929 122.820 0.039 0.000 2.070 419 A HA -0.055 4.265 4.320 -0.000 0.000 0.220 419 A C 1.639 179.136 177.584 -0.146 0.000 1.159 419 A CA 1.300 53.322 52.037 -0.025 0.000 0.656 419 A CB -1.074 17.888 19.000 -0.063 0.000 0.800 419 A HN 1.205 nan 8.150 nan 0.000 0.453 420 c N 0.225 118.742 118.600 -0.138 0.000 2.438 420 c HA 0.619 5.189 4.570 -0.000 0.000 0.366 420 c C 0.693 174.635 174.090 -0.247 0.000 1.390 420 c CA -0.922 55.288 56.329 -0.198 0.000 1.725 420 c CB -2.679 39.768 42.510 -0.104 0.000 2.664 420 c HN 0.633 nan 8.230 nan 0.000 0.578 421 H N -0.325 118.627 119.070 -0.198 0.000 2.408 421 H HA 0.662 5.218 4.556 -0.000 0.000 0.352 421 H C -0.088 174.978 175.328 -0.437 0.000 1.607 421 H CA -0.692 55.190 56.048 -0.277 0.000 1.445 421 H CB -0.234 29.393 29.762 -0.226 0.000 1.664 421 H HN 0.200 nan 8.280 nan 0.000 0.605 422 V N 0.316 120.148 119.914 -0.137 0.000 2.539 422 V HA 0.118 4.238 4.120 -0.000 0.000 0.292 422 V C 0.153 176.084 176.094 -0.271 0.000 1.045 422 V CA -0.901 61.217 62.300 -0.304 0.000 0.945 422 V CB 1.123 32.775 31.823 -0.286 0.000 0.993 422 V HN 0.784 nan 8.190 nan 0.000 0.464 423 H N 2.048 121.089 119.070 -0.049 0.000 2.680 423 H HA 0.335 4.891 4.556 -0.000 0.000 0.224 423 H C -0.528 174.748 175.328 -0.088 0.000 1.866 423 H CA -0.245 55.783 56.048 -0.033 0.000 1.302 423 H CB 0.165 29.904 29.762 -0.039 0.000 1.709 423 H HN 0.778 nan 8.280 nan 0.000 0.537 424 D N 0.563 120.943 120.400 -0.033 0.000 2.210 424 D HA 0.075 4.715 4.640 -0.000 0.000 0.249 424 D C 0.922 177.239 176.300 0.030 0.000 1.078 424 D CA -0.387 53.596 54.000 -0.027 0.000 0.875 424 D CB 1.340 42.100 40.800 -0.067 0.000 1.175 424 D HN 0.332 nan 8.370 nan 0.000 0.440 425 E N 1.964 122.177 120.200 0.022 0.000 2.358 425 E HA -0.052 4.298 4.350 -0.000 0.000 0.195 425 E C 0.705 177.146 176.600 -0.265 0.000 1.010 425 E CA 0.570 56.882 56.400 -0.147 0.000 0.856 425 E CB 0.235 29.772 29.700 -0.273 0.000 0.795 425 E HN 0.567 nan 8.360 nan 0.000 0.504 426 F N 0.175 120.129 119.950 0.006 0.000 2.453 426 F HA 0.227 4.754 4.527 -0.000 0.000 0.284 426 F C 1.043 176.840 175.800 -0.005 0.000 1.065 426 F CA 0.174 58.178 58.000 0.008 0.000 1.411 426 F CB 0.469 39.481 39.000 0.021 0.000 1.131 426 F HN -0.288 nan 8.300 nan 0.000 0.582 427 R N -1.046 119.557 120.500 0.171 0.000 2.867 427 R HA 0.624 4.964 4.340 -0.000 0.000 0.268 427 R C -0.895 175.397 176.300 -0.013 0.000 1.014 427 R CA -0.708 55.432 56.100 0.068 0.000 0.946 427 R CB 1.976 32.317 30.300 0.067 0.000 1.208 427 R HN -0.139 nan 8.270 nan 0.000 0.477 428 T N -0.524 114.000 114.554 -0.051 0.000 2.916 428 T HA 0.608 4.958 4.350 -0.000 0.000 0.305 428 T C -0.901 173.726 174.700 -0.122 0.000 1.119 428 T CA -0.514 61.507 62.100 -0.131 0.000 1.008 428 T CB 1.491 70.236 68.868 -0.206 0.000 1.129 428 T HN 0.695 nan 8.240 nan 0.000 0.480 429 A N 2.124 124.841 122.820 -0.171 0.000 2.520 429 A HA 0.685 5.005 4.320 -0.000 0.000 0.235 429 A C 0.572 178.136 177.584 -0.034 0.000 1.065 429 A CA 0.304 52.260 52.037 -0.135 0.000 0.764 429 A CB -0.542 18.264 19.000 -0.323 0.000 1.002 429 A HN 1.680 nan 8.150 nan 0.000 0.502 430 A N 0.728 123.629 122.820 0.135 0.000 2.606 430 A HA 0.642 4.962 4.320 -0.000 0.000 0.293 430 A C -1.239 176.466 177.584 0.202 0.000 1.082 430 A CA -0.397 51.728 52.037 0.147 0.000 0.685 430 A CB 1.363 20.388 19.000 0.043 0.000 1.284 430 A HN 1.461 nan 8.150 nan 0.000 0.408 431 V N 1.659 121.645 119.914 0.121 0.000 2.409 431 V HA 0.498 4.618 4.120 -0.000 0.000 0.290 431 V C -0.539 175.476 176.094 -0.132 0.000 1.017 431 V CA -0.279 62.016 62.300 -0.009 0.000 0.841 431 V CB 1.035 32.904 31.823 0.078 0.000 1.003 431 V HN 0.911 nan 8.190 nan 0.000 0.426 432 E N 2.491 122.533 120.200 -0.264 0.000 2.288 432 E HA 0.866 5.216 4.350 -0.000 0.000 0.268 432 E C 0.043 176.295 176.600 -0.580 0.000 0.885 432 E CA -0.658 55.568 56.400 -0.291 0.000 0.767 432 E CB 2.887 32.568 29.700 -0.031 0.000 1.220 432 E HN 0.857 nan 8.360 nan 0.000 0.427 433 G N 1.652 109.979 108.800 -0.788 0.000 2.495 433 G HA2 0.426 4.386 3.960 -0.000 0.000 0.294 433 G HA3 0.426 4.386 3.960 -0.000 0.000 0.294 433 G C -2.917 171.759 174.900 -0.373 0.000 1.397 433 G CA -0.805 43.725 45.100 -0.949 0.000 0.790 433 G HN 0.376 nan 8.290 nan 0.000 0.486 434 P HA 0.738 nan 4.420 nan 0.000 0.281 434 P C -1.360 175.736 177.300 -0.340 0.000 1.264 434 P CA -0.425 62.616 63.100 -0.099 0.000 0.824 434 P CB 1.347 33.151 31.700 0.175 0.000 1.092 435 F N -1.198 118.778 119.950 0.042 0.000 2.631 435 F HA 0.458 4.985 4.527 -0.000 0.000 0.328 435 F C -0.045 175.793 175.800 0.063 0.000 1.067 435 F CA -0.944 57.093 58.000 0.063 0.000 0.969 435 F CB 1.910 40.983 39.000 0.122 0.000 1.332 435 F HN -0.079 nan 8.300 nan 0.000 0.490 436 V N 0.934 121.003 119.914 0.259 0.000 2.417 436 V HA 0.630 4.750 4.120 -0.000 0.000 0.291 436 V C -0.504 175.644 176.094 0.089 0.000 1.024 436 V CA -0.454 61.931 62.300 0.141 0.000 0.861 436 V CB 1.644 33.523 31.823 0.094 0.000 0.985 436 V HN 0.771 nan 8.190 nan 0.000 0.436 437 T N 5.442 120.033 114.554 0.062 0.000 2.971 437 T HA 0.647 4.997 4.350 -0.000 0.000 0.304 437 T C -0.858 173.856 174.700 0.023 0.000 1.038 437 T CA -0.540 61.567 62.100 0.012 0.000 1.007 437 T CB 1.010 69.857 68.868 -0.034 0.000 1.055 437 T HN 0.354 nan 8.240 nan 0.000 0.451 438 L N 3.063 124.292 121.223 0.011 0.000 2.439 438 L HA 0.438 4.778 4.340 -0.000 0.000 0.259 438 L C 0.315 177.193 176.870 0.013 0.000 1.129 438 L CA -0.748 54.101 54.840 0.015 0.000 0.803 438 L CB 0.310 42.374 42.059 0.009 0.000 1.161 438 L HN 0.795 nan 8.230 nan 0.000 0.462 439 D N 1.358 121.768 120.400 0.017 0.000 2.686 439 D HA -0.228 4.412 4.640 -0.000 0.000 0.235 439 D C 1.101 177.414 176.300 0.021 0.000 1.160 439 D CA 0.756 54.766 54.000 0.016 0.000 0.645 439 D CB -0.438 40.366 40.800 0.007 0.000 1.039 439 D HN 0.603 nan 8.370 nan 0.000 0.423 440 M N -0.558 119.060 119.600 0.030 0.000 2.159 440 M HA -0.186 4.294 4.480 -0.000 0.000 0.263 440 M C 2.109 178.435 176.300 0.044 0.000 1.063 440 M CA 1.465 56.788 55.300 0.038 0.000 1.110 440 M CB -0.086 32.543 32.600 0.048 0.000 1.374 440 M HN -0.045 nan 8.290 nan 0.000 0.411 441 E N 0.769 120.994 120.200 0.040 0.000 2.204 441 E HA -0.176 4.174 4.350 -0.000 0.000 0.195 441 E C 1.087 177.709 176.600 0.036 0.000 0.990 441 E CA 1.080 57.504 56.400 0.040 0.000 0.821 441 E CB -0.030 29.689 29.700 0.032 0.000 0.750 441 E HN 0.354 nan 8.360 nan 0.000 0.477 442 D N -1.188 119.229 120.400 0.027 0.000 2.363 442 D HA -0.061 4.579 4.640 -0.000 0.000 0.220 442 D C 1.031 177.352 176.300 0.035 0.000 0.994 442 D CA 0.326 54.338 54.000 0.021 0.000 0.890 442 D CB -0.171 40.634 40.800 0.008 0.000 0.906 442 D HN 0.290 nan 8.370 nan 0.000 0.530 443 c N 0.618 119.248 118.600 0.051 0.000 2.481 443 c HA 0.193 4.763 4.570 -0.000 0.000 0.275 443 c C 1.644 175.800 174.090 0.110 0.000 1.419 443 c CA -0.293 56.078 56.329 0.071 0.000 1.773 443 c CB -0.941 41.618 42.510 0.083 0.000 1.862 443 c HN 0.226 nan 8.230 nan 0.000 0.530 444 G N -0.846 108.018 108.800 0.106 0.000 2.403 444 G HA2 0.380 4.340 3.960 -0.000 0.000 0.259 444 G HA3 0.380 4.340 3.960 -0.000 0.000 0.259 444 G C -0.884 174.117 174.900 0.169 0.000 1.244 444 G CA 0.039 45.225 45.100 0.143 0.000 0.849 444 G HN 0.397 nan 8.290 nan 0.000 0.532 445 Y N 2.322 122.680 120.300 0.097 0.000 2.301 445 Y HA 0.359 4.909 4.550 -0.000 0.000 0.325 445 Y C 0.169 176.123 175.900 0.090 0.000 1.203 445 Y CA -0.658 57.504 58.100 0.104 0.000 1.255 445 Y CB 1.028 39.592 38.460 0.173 0.000 1.232 445 Y HN 0.433 nan 8.280 nan 0.000 0.501 446 N N 5.938 124.252 118.700 -0.642 0.000 2.295 446 N HA 0.343 5.082 4.740 -0.000 0.000 0.293 446 N C -0.934 174.237 175.510 -0.565 0.000 1.040 446 N CA -0.457 52.338 53.050 -0.424 0.000 0.840 446 N CB 2.237 40.573 38.487 -0.252 0.000 1.468 446 N HN 0.621 nan 8.380 nan 0.000 0.478 447 I N 0.000 120.432 120.570 -0.230 0.000 2.984 447 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 447 I CA 0.000 61.243 61.300 -0.096 0.000 1.566 447 I CB 0.000 38.021 38.000 0.035 0.000 1.214 447 I HN 0.000 nan 8.210 nan 0.000 0.494