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 3bep_1_B DATA FIRST_RESID 1 DATA SEQUENCE MKFTVEREHL LKPLQQVSGP LGGRPTLPIL GNLLLQVADG TLSLTGTDLE DATA SEQUENCE MEMVARVALV QPHEPGATTV PARKFFDICR GLPEGAEIAV QLEGERMLVR DATA SEQUENCE SGRSRFSLST LPAADFPNLD DWQSEVEFTL PQATMKRLIE ATQFSMAHQD DATA SEQUENCE VRYYLNGMLF ETEGEELRTV ATDGHRLAVC SMPIGQSLPS HSVIVPRKGV DATA SEQUENCE IELMRMLDGG DNPLRVQIGS NNIRAHVGDF IFTSKLVDGR FPDYRRVLPK DATA SEQUENCE NPDKHLEAGC DLLKQAFARA AILSNEKFRG VRLYVSENQL KITANNPEQE DATA SEQUENCE EAEEILDVTY SGAEMEIGFN VSYVLDVLNA LKCENVRMML TDSVSSVQIE DATA SEQUENCE DAASQSAAYV VMPMRL 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 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.339 176.300 0.065 0.000 1.140 1 M CA 0.000 55.344 55.300 0.073 0.000 0.988 1 M CB 0.000 32.648 32.600 0.080 0.000 1.302 2 K N 4.393 124.870 120.400 0.129 0.000 2.557 2 K HA 0.792 5.112 4.320 0.000 0.000 0.261 2 K C -2.256 174.490 176.600 0.243 0.000 0.932 2 K CA -0.490 55.839 56.287 0.069 0.000 0.829 2 K CB 2.118 34.639 32.500 0.035 0.000 1.358 2 K HN 0.614 nan 8.250 nan 0.000 0.430 3 F N -1.524 118.474 119.950 0.080 0.000 2.725 3 F HA 0.491 5.018 4.527 -0.001 0.000 0.309 3 F C -1.681 174.171 175.800 0.088 0.000 1.132 3 F CA -0.751 57.308 58.000 0.098 0.000 0.957 3 F CB 1.905 40.949 39.000 0.074 0.000 1.286 3 F HN 0.217 nan 8.300 nan 0.000 0.440 4 T N 2.729 117.474 114.554 0.320 0.000 2.890 4 T HA 0.654 5.004 4.350 0.000 0.000 0.295 4 T C -1.012 173.849 174.700 0.268 0.000 0.993 4 T CA -0.620 61.604 62.100 0.206 0.000 0.979 4 T CB 1.360 70.298 68.868 0.117 0.000 0.967 4 T HN 1.127 nan 8.240 nan 0.000 0.441 5 V N 0.576 120.658 119.914 0.281 0.000 3.007 5 V HA 0.682 4.802 4.120 0.000 0.000 0.311 5 V C -0.424 175.752 176.094 0.136 0.000 1.120 5 V CA -1.391 61.045 62.300 0.228 0.000 0.980 5 V CB 1.921 33.901 31.823 0.262 0.000 1.033 5 V HN 0.779 nan 8.190 nan 0.000 0.429 6 E N 1.714 121.960 120.200 0.076 0.000 2.360 6 E HA 0.200 4.550 4.350 0.000 0.000 0.269 6 E C 0.942 177.506 176.600 -0.059 0.000 1.022 6 E CA -0.025 56.338 56.400 -0.061 0.000 0.887 6 E CB 1.313 30.841 29.700 -0.285 0.000 0.990 6 E HN 0.728 nan 8.360 nan 0.000 0.426 7 R N 2.687 123.147 120.500 -0.067 0.000 2.113 7 R HA -0.272 4.068 4.340 0.000 0.000 0.244 7 R C 1.186 177.448 176.300 -0.063 0.000 1.142 7 R CA 2.043 58.103 56.100 -0.068 0.000 0.953 7 R CB 0.051 30.299 30.300 -0.087 0.000 0.860 7 R HN 0.474 nan 8.270 nan 0.000 0.438 8 E N -0.558 119.576 120.200 -0.110 0.000 2.204 8 E HA -0.148 4.202 4.350 0.000 0.000 0.195 8 E C 1.443 178.072 176.600 0.048 0.000 0.990 8 E CA 1.449 57.809 56.400 -0.065 0.000 0.821 8 E CB -0.133 29.501 29.700 -0.110 0.000 0.750 8 E HN 0.666 nan 8.360 nan 0.000 0.477 9 H N -1.475 117.610 119.070 0.024 0.000 2.548 9 H HA 0.126 4.682 4.556 -0.000 0.000 0.265 9 H C 1.328 176.675 175.328 0.033 0.000 0.969 9 H CA -0.054 56.008 56.048 0.024 0.000 1.155 9 H CB 0.503 30.273 29.762 0.014 0.000 1.394 9 H HN 0.035 nan 8.280 nan 0.000 0.570 10 L N -0.538 120.772 121.223 0.145 0.000 2.577 10 L HA 0.066 4.406 4.340 0.000 0.000 0.225 10 L C 1.402 178.341 176.870 0.115 0.000 1.053 10 L CA 0.560 55.469 54.840 0.114 0.000 0.866 10 L CB 0.141 42.255 42.059 0.091 0.000 1.132 10 L HN 0.064 nan 8.230 nan 0.000 0.486 11 L N 0.148 121.427 121.223 0.093 0.000 2.012 11 L HA -0.210 4.130 4.340 0.000 0.000 0.210 11 L C 2.519 179.520 176.870 0.218 0.000 1.073 11 L CA 1.774 56.703 54.840 0.148 0.000 0.748 11 L CB -0.900 41.205 42.059 0.076 0.000 0.891 11 L HN 0.187 nan 8.230 nan 0.000 0.431 12 K N -0.586 119.918 120.400 0.175 0.000 2.009 12 K HA -0.149 4.171 4.320 0.000 0.000 0.210 12 K C -0.359 176.368 176.600 0.212 0.000 1.049 12 K CA 1.670 58.061 56.287 0.175 0.000 0.929 12 K CB -1.346 31.271 32.500 0.196 0.000 0.714 12 K HN 0.172 nan 8.250 nan 0.000 0.440 13 P HA -0.153 nan 4.420 nan 0.000 0.215 13 P C 1.076 178.514 177.300 0.231 0.000 1.153 13 P CA 1.175 64.513 63.100 0.397 0.000 0.853 13 P CB 0.057 31.909 31.700 0.254 0.000 0.788 14 L N -0.776 120.558 121.223 0.186 0.000 2.012 14 L HA -0.255 4.085 4.340 0.000 0.000 0.210 14 L C 2.783 179.617 176.870 -0.060 0.000 1.073 14 L CA 1.717 56.645 54.840 0.147 0.000 0.748 14 L CB -0.838 41.407 42.059 0.310 0.000 0.891 14 L HN 0.054 nan 8.230 nan 0.000 0.431 15 Q N -0.765 118.953 119.800 -0.137 0.000 2.084 15 Q HA -0.238 4.102 4.340 0.000 0.000 0.202 15 Q C 2.341 178.205 176.000 -0.227 0.000 0.978 15 Q CA 1.316 56.919 55.803 -0.332 0.000 0.844 15 Q CB 0.092 28.695 28.738 -0.224 0.000 0.898 15 Q HN 0.424 nan 8.270 nan 0.000 0.426 16 Q N -0.206 119.480 119.800 -0.190 0.000 2.061 16 Q HA -0.143 4.197 4.340 0.000 0.000 0.204 16 Q C 2.229 178.139 176.000 -0.150 0.000 0.984 16 Q CA 1.942 57.567 55.803 -0.297 0.000 0.846 16 Q CB -0.330 27.984 28.738 -0.707 0.000 0.902 16 Q HN 0.521 nan 8.270 nan 0.000 0.421 17 V N -2.488 117.411 119.914 -0.025 0.000 3.041 17 V HA 0.033 4.153 4.120 0.000 0.000 0.260 17 V C 1.493 177.597 176.094 0.017 0.000 1.105 17 V CA 1.285 63.612 62.300 0.044 0.000 1.125 17 V CB -0.184 31.706 31.823 0.113 0.000 0.730 17 V HN 0.018 nan 8.190 nan 0.000 0.479 18 S N 1.171 116.839 115.700 -0.053 0.000 2.803 18 S HA 0.330 4.800 4.470 0.000 0.000 0.228 18 S C 1.666 176.214 174.600 -0.086 0.000 0.953 18 S CA 0.525 58.681 58.200 -0.073 0.000 0.983 18 S CB 0.089 63.181 63.200 -0.180 0.000 0.784 18 S HN 0.815 nan 8.310 nan 0.000 0.498 19 G N 3.436 112.196 108.800 -0.067 0.000 2.439 19 G HA2 -0.039 3.922 3.960 0.000 0.000 0.212 19 G HA3 -0.039 3.922 3.960 0.000 0.000 0.212 19 G C -0.337 174.547 174.900 -0.026 0.000 1.199 19 G CA 0.279 45.336 45.100 -0.072 0.000 0.807 19 G HN 0.453 nan 8.290 nan 0.000 0.537 20 P HA 0.004 nan 4.420 nan 0.000 0.222 20 P C 1.640 178.958 177.300 0.030 0.000 1.147 20 P CA 0.590 63.718 63.100 0.047 0.000 0.790 20 P CB 0.101 31.860 31.700 0.099 0.000 0.780 21 L N -0.434 120.804 121.223 0.025 0.000 1.950 21 L HA 0.058 4.398 4.340 0.000 0.000 0.210 21 L C 2.161 179.038 176.870 0.011 0.000 1.079 21 L CA 2.554 57.408 54.840 0.024 0.000 0.754 21 L CB -1.857 40.222 42.059 0.034 0.000 0.889 21 L HN 0.215 nan 8.230 nan 0.000 0.433 22 G N -1.868 106.930 108.800 -0.003 0.000 2.514 22 G HA2 -0.059 3.902 3.960 0.000 0.000 0.265 22 G HA3 -0.059 3.902 3.960 0.000 0.000 0.265 22 G C 0.221 175.124 174.900 0.005 0.000 1.150 22 G CA -0.226 44.871 45.100 -0.005 0.000 0.959 22 G HN 0.838 nan 8.290 nan 0.000 0.556 23 G N -1.387 107.419 108.800 0.009 0.000 2.533 23 G HA2 0.697 4.658 3.960 0.000 0.000 0.304 23 G HA3 0.697 4.658 3.960 0.000 0.000 0.304 23 G C -0.072 174.837 174.900 0.016 0.000 1.263 23 G CA 0.222 45.331 45.100 0.015 0.000 0.964 23 G HN 1.331 nan 8.290 nan 0.000 0.479 24 R N 0.057 120.568 120.500 0.019 0.000 2.709 24 R HA -0.117 4.223 4.340 0.000 0.000 0.275 24 R C -2.171 174.136 176.300 0.013 0.000 0.947 24 R CA 0.342 56.452 56.100 0.016 0.000 0.784 24 R CB -2.056 28.252 30.300 0.013 0.000 2.000 24 R HN 0.618 nan 8.270 nan 0.000 0.517 25 P HA 0.062 nan 4.420 nan 0.000 0.272 25 P C 0.953 178.253 177.300 0.001 0.000 1.230 25 P CA -0.070 63.034 63.100 0.008 0.000 0.788 25 P CB 0.510 32.217 31.700 0.013 0.000 0.949 26 T N -1.204 113.345 114.554 -0.008 0.000 3.014 26 T HA 0.109 4.459 4.350 0.000 0.000 0.263 26 T C 0.848 175.539 174.700 -0.014 0.000 1.078 26 T CA 0.245 62.338 62.100 -0.012 0.000 1.135 26 T CB -0.107 68.749 68.868 -0.019 0.000 0.895 26 T HN 0.351 nan 8.240 nan 0.000 0.480 27 L N 1.391 122.602 121.223 -0.020 0.000 2.385 27 L HA 0.441 4.782 4.340 0.000 0.000 0.273 27 L C -2.198 174.665 176.870 -0.012 0.000 0.990 27 L CA -2.666 52.161 54.840 -0.022 0.000 0.821 27 L CB 2.497 44.530 42.059 -0.043 0.000 1.279 27 L HN -0.184 nan 8.230 nan 0.000 0.412 28 P HA -0.241 nan 4.420 nan 0.000 0.217 28 P C 1.473 178.789 177.300 0.027 0.000 1.162 28 P CA 1.635 64.744 63.100 0.016 0.000 0.901 28 P CB 0.226 31.937 31.700 0.019 0.000 0.793 29 I N -1.266 119.315 120.570 0.019 0.000 2.567 29 I HA -0.197 3.973 4.170 0.000 0.000 0.257 29 I C 1.709 177.850 176.117 0.040 0.000 1.184 29 I CA 1.037 62.367 61.300 0.049 0.000 1.451 29 I CB -0.237 37.781 38.000 0.030 0.000 1.089 29 I HN -0.124 nan 8.210 nan 0.000 0.441 30 L N 0.125 121.332 121.223 -0.026 0.000 2.362 30 L HA -0.085 4.255 4.340 0.000 0.000 0.219 30 L C 2.229 179.131 176.870 0.053 0.000 1.134 30 L CA 0.986 55.805 54.840 -0.034 0.000 0.807 30 L CB -0.939 41.087 42.059 -0.055 0.000 0.927 30 L HN 0.369 nan 8.230 nan 0.000 0.447 31 G N -1.078 107.763 108.800 0.068 0.000 2.985 31 G HA2 -0.024 3.936 3.960 0.000 0.000 0.209 31 G HA3 -0.024 3.936 3.960 0.000 0.000 0.209 31 G C 0.391 175.363 174.900 0.121 0.000 1.165 31 G CA -0.168 44.982 45.100 0.083 0.000 0.776 31 G HN 0.235 nan 8.290 nan 0.000 0.541 32 N N -0.348 118.455 118.700 0.172 0.000 2.443 32 N HA 0.601 5.341 4.740 0.000 0.000 0.293 32 N C -0.775 174.890 175.510 0.259 0.000 1.159 32 N CA -0.510 52.655 53.050 0.193 0.000 0.904 32 N CB 1.818 40.421 38.487 0.192 0.000 1.214 32 N HN -0.103 nan 8.380 nan 0.000 0.513 33 L N 1.232 122.526 121.223 0.118 0.000 2.317 33 L HA 0.457 4.798 4.340 0.000 0.000 0.281 33 L C -0.566 176.146 176.870 -0.262 0.000 1.024 33 L CA -1.142 53.704 54.840 0.010 0.000 0.810 33 L CB 1.478 43.578 42.059 0.069 0.000 1.240 33 L HN 0.273 nan 8.230 nan 0.000 0.427 34 L N 4.566 125.394 121.223 -0.658 0.000 2.290 34 L HA 0.418 4.758 4.340 0.000 0.000 0.284 34 L C -0.873 175.793 176.870 -0.341 0.000 1.078 34 L CA 0.343 54.725 54.840 -0.762 0.000 0.815 34 L CB 0.588 41.877 42.059 -1.284 0.000 1.162 34 L HN 0.392 nan 8.230 nan 0.000 0.435 35 L N 6.043 127.132 121.223 -0.223 0.000 2.325 35 L HA 0.544 4.884 4.340 0.000 0.000 0.281 35 L C -0.576 176.239 176.870 -0.092 0.000 1.004 35 L CA -0.492 54.275 54.840 -0.120 0.000 0.823 35 L CB 1.570 43.598 42.059 -0.052 0.000 1.236 35 L HN 0.657 nan 8.230 nan 0.000 0.415 36 Q N 2.998 122.741 119.800 -0.094 0.000 2.304 36 Q HA 0.546 4.887 4.340 0.000 0.000 0.270 36 Q C -1.285 174.672 176.000 -0.072 0.000 1.035 36 Q CA -0.638 55.125 55.803 -0.066 0.000 0.781 36 Q CB 3.562 32.258 28.738 -0.070 0.000 1.261 36 Q HN 0.332 nan 8.270 nan 0.000 0.444 37 V N 1.674 121.576 119.914 -0.021 0.000 2.357 37 V HA 0.852 4.972 4.120 0.000 0.000 0.284 37 V C -0.715 175.386 176.094 0.012 0.000 1.018 37 V CA -0.444 61.847 62.300 -0.015 0.000 0.841 37 V CB 1.279 33.153 31.823 0.085 0.000 0.991 37 V HN 0.828 nan 8.190 nan 0.000 0.437 38 A N 3.526 126.339 122.820 -0.013 0.000 2.459 38 A HA 0.750 5.070 4.320 0.000 0.000 0.296 38 A C -0.387 177.199 177.584 0.004 0.000 1.039 38 A CA 0.180 52.222 52.037 0.008 0.000 0.698 38 A CB 1.442 20.436 19.000 -0.010 0.000 1.261 38 A HN 1.054 nan 8.150 nan 0.000 0.405 39 D N 1.007 121.435 120.400 0.047 0.000 3.396 39 D HA -0.169 4.472 4.640 0.000 0.000 0.196 39 D C 0.935 177.282 176.300 0.079 0.000 1.347 39 D CA 2.495 56.528 54.000 0.055 0.000 1.106 39 D CB -1.069 39.733 40.800 0.004 0.000 0.619 39 D HN 1.333 nan 8.370 nan 0.000 0.728 40 G N -0.553 108.241 108.800 -0.010 0.000 3.959 40 G HA2 0.486 4.447 3.960 0.000 0.000 0.298 40 G HA3 0.486 4.447 3.960 0.000 0.000 0.298 40 G C -0.571 174.158 174.900 -0.285 0.000 1.211 40 G CA 0.520 45.507 45.100 -0.188 0.000 1.001 40 G HN 0.398 nan 8.290 nan 0.000 0.561 41 T N 0.583 114.999 114.554 -0.230 0.000 2.861 41 T HA 0.457 4.808 4.350 0.000 0.000 0.287 41 T C -1.163 173.401 174.700 -0.227 0.000 1.003 41 T CA -0.484 61.489 62.100 -0.211 0.000 0.977 41 T CB 2.419 71.202 68.868 -0.142 0.000 0.996 41 T HN 0.114 nan 8.240 nan 0.000 0.448 42 L N 2.837 123.899 121.223 -0.269 0.000 2.272 42 L HA 0.731 5.072 4.340 0.000 0.000 0.289 42 L C -0.453 176.281 176.870 -0.226 0.000 1.032 42 L CA 0.130 54.778 54.840 -0.320 0.000 0.810 42 L CB 1.219 42.955 42.059 -0.539 0.000 1.205 42 L HN 0.549 nan 8.230 nan 0.000 0.422 43 S N 5.429 121.025 115.700 -0.173 0.000 2.472 43 S HA 0.816 5.286 4.470 0.000 0.000 0.303 43 S C -0.900 173.639 174.600 -0.103 0.000 1.099 43 S CA -0.432 57.697 58.200 -0.119 0.000 1.077 43 S CB 1.327 64.474 63.200 -0.089 0.000 1.031 43 S HN 0.475 nan 8.310 nan 0.000 0.487 44 L N 2.615 123.806 121.223 -0.055 0.000 2.381 44 L HA 0.603 4.944 4.340 0.000 0.000 0.274 44 L C -0.026 176.847 176.870 0.004 0.000 0.988 44 L CA -0.167 54.660 54.840 -0.022 0.000 0.824 44 L CB 1.975 44.064 42.059 0.051 0.000 1.263 44 L HN 0.549 nan 8.230 nan 0.000 0.410 45 T N 1.225 115.750 114.554 -0.049 0.000 2.861 45 T HA 0.810 5.160 4.350 0.000 0.000 0.287 45 T C -0.135 174.630 174.700 0.109 0.000 1.003 45 T CA -0.808 61.307 62.100 0.025 0.000 0.977 45 T CB 1.941 70.819 68.868 0.017 0.000 0.996 45 T HN 0.742 nan 8.240 nan 0.000 0.448 46 G N 0.463 109.388 108.800 0.208 0.000 2.524 46 G HA2 0.696 4.656 3.960 0.000 0.000 0.310 46 G HA3 0.696 4.656 3.960 0.000 0.000 0.310 46 G C -1.054 173.994 174.900 0.247 0.000 1.279 46 G CA -0.581 44.676 45.100 0.262 0.000 0.974 46 G HN 0.777 nan 8.290 nan 0.000 0.484 47 T N -1.006 113.667 114.554 0.199 0.000 2.821 47 T HA 0.484 4.834 4.350 0.000 0.000 0.306 47 T C -1.217 173.474 174.700 -0.015 0.000 1.313 47 T CA -0.236 61.896 62.100 0.054 0.000 1.012 47 T CB 2.033 70.874 68.868 -0.044 0.000 1.298 47 T HN 0.619 nan 8.240 nan 0.000 0.502 48 D N 2.178 122.559 120.400 -0.033 0.000 2.582 48 D HA 0.274 4.915 4.640 0.000 0.000 0.246 48 D C 1.506 177.765 176.300 -0.068 0.000 1.334 48 D CA -0.158 53.818 54.000 -0.041 0.000 0.805 48 D CB -0.431 40.364 40.800 -0.007 0.000 1.087 48 D HN 0.594 nan 8.370 nan 0.000 0.499 49 L N -0.835 120.328 121.223 -0.100 0.000 3.395 49 L HA -0.319 4.021 4.340 0.000 0.000 0.399 49 L C 1.664 178.477 176.870 -0.094 0.000 0.701 49 L CA 1.887 56.663 54.840 -0.107 0.000 2.975 49 L CB -1.055 40.945 42.059 -0.097 0.000 0.774 49 L HN 0.290 nan 8.230 nan 0.000 0.717 50 E N 0.705 120.859 120.200 -0.077 0.000 2.190 50 E HA 0.038 4.388 4.350 0.000 0.000 0.191 50 E C 0.738 177.272 176.600 -0.110 0.000 0.978 50 E CA 1.036 57.386 56.400 -0.083 0.000 0.839 50 E CB 0.366 30.034 29.700 -0.052 0.000 0.787 50 E HN 0.556 nan 8.360 nan 0.000 0.473 51 M N -0.429 119.117 119.600 -0.091 0.000 2.622 51 M HA 0.463 4.943 4.480 0.000 0.000 0.276 51 M C -1.623 174.621 176.300 -0.093 0.000 1.265 51 M CA -0.967 54.239 55.300 -0.158 0.000 0.850 51 M CB 2.264 34.826 32.600 -0.063 0.000 1.720 51 M HN -0.126 nan 8.290 nan 0.000 0.465 52 E N 1.586 121.689 120.200 -0.161 0.000 2.356 52 E HA 0.715 5.066 4.350 0.000 0.000 0.275 52 E C -1.966 174.667 176.600 0.054 0.000 0.904 52 E CA -0.985 55.411 56.400 -0.007 0.000 0.757 52 E CB 2.860 32.569 29.700 0.014 0.000 1.232 52 E HN 0.746 nan 8.360 nan 0.000 0.442 53 M N 2.902 122.598 119.600 0.160 0.000 2.190 53 M HA 0.399 4.880 4.480 0.000 0.000 0.312 53 M C -2.155 174.247 176.300 0.170 0.000 0.990 53 M CA -0.724 54.702 55.300 0.210 0.000 0.927 53 M CB 1.923 34.642 32.600 0.200 0.000 1.571 53 M HN 0.474 nan 8.290 nan 0.000 0.427 54 V N 4.219 124.237 119.914 0.173 0.000 2.540 54 V HA 0.957 5.077 4.120 0.000 0.000 0.302 54 V C -0.390 175.818 176.094 0.189 0.000 1.035 54 V CA -0.775 61.608 62.300 0.139 0.000 0.873 54 V CB 1.362 33.231 31.823 0.076 0.000 0.992 54 V HN 0.966 nan 8.190 nan 0.000 0.428 55 A N 4.609 127.516 122.820 0.145 0.000 2.350 55 A HA 0.925 5.245 4.320 0.000 0.000 0.324 55 A C -0.507 177.009 177.584 -0.113 0.000 1.118 55 A CA -0.804 51.255 52.037 0.037 0.000 0.783 55 A CB 1.386 20.530 19.000 0.241 0.000 1.236 55 A HN 0.770 nan 8.150 nan 0.000 0.457 56 R N 0.679 121.027 120.500 -0.253 0.000 2.387 56 R HA 0.607 4.947 4.340 0.000 0.000 0.314 56 R C -1.466 174.692 176.300 -0.236 0.000 0.958 56 R CA -0.136 55.839 56.100 -0.208 0.000 0.846 56 R CB 1.749 31.937 30.300 -0.187 0.000 1.147 56 R HN 0.471 nan 8.270 nan 0.000 0.447 57 V N 3.255 123.050 119.914 -0.199 0.000 2.444 57 V HA 0.554 4.674 4.120 0.000 0.000 0.294 57 V C -0.063 175.914 176.094 -0.195 0.000 1.022 57 V CA -1.224 60.962 62.300 -0.190 0.000 0.850 57 V CB 1.705 33.432 31.823 -0.161 0.000 0.992 57 V HN 0.944 nan 8.190 nan 0.000 0.426 58 A N 6.031 128.742 122.820 -0.181 0.000 2.477 58 A HA 0.605 4.926 4.320 0.000 0.000 0.246 58 A C -0.287 177.199 177.584 -0.163 0.000 1.078 58 A CA 0.015 51.952 52.037 -0.168 0.000 0.770 58 A CB 0.014 18.927 19.000 -0.145 0.000 1.011 58 A HN 0.831 nan 8.150 nan 0.000 0.494 59 L N 3.893 124.997 121.223 -0.200 0.000 2.276 59 L HA 0.286 4.626 4.340 0.000 0.000 0.286 59 L C 1.002 177.825 176.870 -0.077 0.000 1.024 59 L CA -0.615 54.112 54.840 -0.188 0.000 0.826 59 L CB 1.517 43.309 42.059 -0.444 0.000 1.211 59 L HN 0.731 nan 8.230 nan 0.000 0.422 60 V N -0.483 119.439 119.914 0.013 0.000 3.590 60 V HA 0.157 4.277 4.120 0.000 0.000 0.265 60 V C 0.827 176.987 176.094 0.111 0.000 1.239 60 V CA 0.107 62.441 62.300 0.057 0.000 1.117 60 V CB -0.483 31.366 31.823 0.043 0.000 0.818 60 V HN 0.744 nan 8.190 nan 0.000 0.451 61 Q N 0.792 120.679 119.800 0.145 0.000 2.204 61 Q HA 0.459 4.800 4.340 0.000 0.000 0.254 61 Q C -2.590 173.564 176.000 0.257 0.000 0.981 61 Q CA -2.264 53.636 55.803 0.162 0.000 0.897 61 Q CB 0.828 29.652 28.738 0.144 0.000 1.273 61 Q HN 0.181 nan 8.270 nan 0.000 0.464 62 P HA -0.095 nan 4.420 nan 0.000 0.265 62 P C -1.144 176.259 177.300 0.172 0.000 1.187 62 P CA 0.780 63.931 63.100 0.085 0.000 0.766 62 P CB 0.376 32.091 31.700 0.025 0.000 0.820 63 H N -0.121 118.990 119.070 0.068 0.000 2.990 63 H HA 0.585 5.142 4.556 0.001 0.000 0.336 63 H C -1.145 174.222 175.328 0.066 0.000 1.306 63 H CA -0.996 55.108 56.048 0.094 0.000 1.118 63 H CB 1.551 31.383 29.762 0.116 0.000 1.856 63 H HN 0.335 nan 8.280 nan 0.000 0.538 64 E N 1.412 121.717 120.200 0.174 0.000 2.292 64 E HA 0.291 4.641 4.350 0.000 0.000 0.272 64 E C -2.769 173.915 176.600 0.141 0.000 0.881 64 E CA -2.099 54.356 56.400 0.092 0.000 0.754 64 E CB 3.311 33.042 29.700 0.052 0.000 1.201 64 E HN 0.363 nan 8.360 nan 0.000 0.425 65 P HA 0.256 nan 4.420 nan 0.000 0.270 65 P C -0.048 177.292 177.300 0.066 0.000 1.223 65 P CA 0.138 63.292 63.100 0.090 0.000 0.785 65 P CB 0.986 32.724 31.700 0.063 0.000 0.923 66 G N -0.997 107.834 108.800 0.052 0.000 2.361 66 G HA2 0.516 4.476 3.960 0.000 0.000 0.305 66 G HA3 0.516 4.476 3.960 0.000 0.000 0.305 66 G C -2.122 172.795 174.900 0.028 0.000 1.367 66 G CA -0.029 45.094 45.100 0.037 0.000 0.951 66 G HN 0.631 nan 8.290 nan 0.000 0.615 67 A N -1.126 121.701 122.820 0.012 0.000 2.594 67 A HA 1.062 5.382 4.320 0.000 0.000 0.295 67 A C -0.324 177.248 177.584 -0.019 0.000 1.071 67 A CA 0.474 52.505 52.037 -0.011 0.000 0.685 67 A CB 1.775 20.759 19.000 -0.027 0.000 1.285 67 A HN 2.299 nan 8.150 nan 0.000 0.405 68 T N -0.626 113.901 114.554 -0.046 0.000 2.677 68 T HA 0.727 5.077 4.350 0.000 0.000 0.305 68 T C -1.128 173.517 174.700 -0.091 0.000 1.569 68 T CA 0.434 62.506 62.100 -0.047 0.000 0.984 68 T CB 1.426 70.271 68.868 -0.038 0.000 1.629 68 T HN 2.107 nan 8.240 nan 0.000 0.494 69 T N -0.364 114.153 114.554 -0.062 0.000 2.893 69 T HA 0.814 5.164 4.350 0.000 0.000 0.291 69 T C -0.513 174.163 174.700 -0.040 0.000 1.028 69 T CA -0.313 61.744 62.100 -0.071 0.000 0.995 69 T CB 1.127 70.010 68.868 0.024 0.000 1.051 69 T HN 1.335 nan 8.240 nan 0.000 0.470 70 V N -1.302 118.583 119.914 -0.048 0.000 3.049 70 V HA 0.778 4.899 4.120 0.000 0.000 0.309 70 V C -3.263 172.854 176.094 0.037 0.000 1.148 70 V CA -3.229 59.050 62.300 -0.035 0.000 0.990 70 V CB 1.560 33.293 31.823 -0.150 0.000 1.039 70 V HN 0.704 nan 8.190 nan 0.000 0.430 71 P HA 0.181 nan 4.420 nan 0.000 0.258 71 P C 0.767 178.162 177.300 0.159 0.000 1.187 71 P CA 0.945 64.109 63.100 0.107 0.000 0.767 71 P CB 0.907 32.667 31.700 0.099 0.000 0.770 72 A N 4.997 127.914 122.820 0.162 0.000 1.858 72 A HA -0.241 4.079 4.320 0.000 0.000 0.216 72 A C 2.231 179.952 177.584 0.229 0.000 1.190 72 A CA 1.682 53.842 52.037 0.205 0.000 0.617 72 A CB -0.843 18.246 19.000 0.149 0.000 0.827 72 A HN 0.348 nan 8.150 nan 0.000 0.443 73 R N 0.242 120.842 120.500 0.167 0.000 2.073 73 R HA -0.093 4.248 4.340 0.000 0.000 0.234 73 R C 2.012 178.425 176.300 0.188 0.000 1.134 73 R CA 2.201 58.406 56.100 0.175 0.000 0.952 73 R CB -0.524 29.846 30.300 0.116 0.000 0.850 73 R HN 0.587 nan 8.270 nan 0.000 0.433 74 K N -0.989 119.504 120.400 0.156 0.000 2.026 74 K HA -0.148 4.172 4.320 0.000 0.000 0.208 74 K C 1.978 178.660 176.600 0.137 0.000 1.048 74 K CA 1.626 57.987 56.287 0.123 0.000 0.929 74 K CB -0.425 32.146 32.500 0.119 0.000 0.713 74 K HN 0.108 nan 8.250 nan 0.000 0.439 75 F N 1.045 121.018 119.950 0.039 0.000 2.102 75 F HA -0.200 4.328 4.527 0.001 0.000 0.298 75 F C 1.982 177.798 175.800 0.026 0.000 1.105 75 F CA 1.069 59.080 58.000 0.017 0.000 1.239 75 F CB -0.561 38.479 39.000 0.066 0.000 0.991 75 F HN -0.029 nan 8.300 nan 0.000 0.474 76 F N 1.362 121.248 119.950 -0.106 0.000 2.134 76 F HA -0.182 4.343 4.527 -0.004 0.000 0.299 76 F C 2.161 177.845 175.800 -0.193 0.000 1.097 76 F CA 2.092 59.969 58.000 -0.205 0.000 1.264 76 F CB -0.781 38.177 39.000 -0.070 0.000 1.001 76 F HN -0.082 nan 8.300 nan 0.000 0.479 77 D N 0.585 120.879 120.400 -0.178 0.000 2.178 77 D HA -0.163 4.477 4.640 0.000 0.000 0.201 77 D C 2.464 178.553 176.300 -0.351 0.000 0.980 77 D CA 1.506 55.348 54.000 -0.263 0.000 0.842 77 D CB -0.333 40.430 40.800 -0.061 0.000 0.948 77 D HN 0.375 nan 8.370 nan 0.000 0.472 78 I N 0.242 120.586 120.570 -0.377 0.000 2.163 78 I HA -0.272 3.898 4.170 0.000 0.000 0.240 78 I C 2.385 178.196 176.117 -0.509 0.000 1.081 78 I CA 0.655 61.630 61.300 -0.542 0.000 1.353 78 I CB -0.127 37.448 38.000 -0.707 0.000 1.054 78 I HN 0.070 nan 8.210 nan 0.000 0.407 79 C N 0.286 119.255 119.300 -0.551 0.000 2.413 79 C HA -0.184 4.276 4.460 0.000 0.000 0.276 79 C C 2.963 177.693 174.990 -0.434 0.000 1.236 79 C CA 1.000 59.724 59.018 -0.489 0.000 1.735 79 C CB -1.205 26.184 27.740 -0.586 0.000 2.031 79 C HN 0.459 nan 8.230 nan 0.000 0.474 80 R N 0.793 120.933 120.500 -0.601 0.000 2.115 80 R HA -0.082 4.258 4.340 0.000 0.000 0.230 80 R C 2.160 178.273 176.300 -0.312 0.000 1.111 80 R CA 1.706 57.490 56.100 -0.526 0.000 0.976 80 R CB -0.548 29.260 30.300 -0.821 0.000 0.870 80 R HN 0.572 nan 8.270 nan 0.000 0.445 81 G N 0.770 109.395 108.800 -0.291 0.000 2.650 81 G HA2 0.017 3.977 3.960 0.000 0.000 0.214 81 G HA3 0.017 3.977 3.960 0.000 0.000 0.214 81 G C 0.641 175.469 174.900 -0.120 0.000 1.136 81 G CA -0.078 44.916 45.100 -0.176 0.000 0.789 81 G HN 0.112 nan 8.290 nan 0.000 0.536 82 L N 1.409 122.547 121.223 -0.142 0.000 2.466 82 L HA 0.274 4.614 4.340 0.000 0.000 0.257 82 L C -1.509 175.321 176.870 -0.066 0.000 1.189 82 L CA -1.878 52.916 54.840 -0.077 0.000 0.813 82 L CB 0.742 42.753 42.059 -0.080 0.000 1.118 82 L HN -0.011 nan 8.230 nan 0.000 0.471 83 P HA 0.022 nan 4.420 nan 0.000 0.272 83 P C -0.686 176.588 177.300 -0.043 0.000 1.223 83 P CA -0.394 62.685 63.100 -0.034 0.000 0.784 83 P CB 0.591 32.281 31.700 -0.018 0.000 0.923 84 E N 0.401 120.576 120.200 -0.041 0.000 2.481 84 E HA 0.122 4.472 4.350 0.000 0.000 0.263 84 E C 1.220 177.795 176.600 -0.043 0.000 0.992 84 E CA 1.099 57.473 56.400 -0.044 0.000 0.938 84 E CB -0.389 29.290 29.700 -0.034 0.000 0.933 84 E HN 0.792 nan 8.360 nan 0.000 0.453 85 G N 2.246 111.013 108.800 -0.055 0.000 2.189 85 G HA2 -0.348 3.613 3.960 0.000 0.000 0.267 85 G HA3 -0.348 3.613 3.960 0.000 0.000 0.267 85 G C 0.303 175.175 174.900 -0.047 0.000 0.975 85 G CA 0.232 45.298 45.100 -0.057 0.000 0.644 85 G HN 0.832 nan 8.290 nan 0.000 0.537 86 A N -0.067 122.728 122.820 -0.042 0.000 2.483 86 A HA 0.531 4.851 4.320 0.000 0.000 0.238 86 A C 0.533 178.106 177.584 -0.020 0.000 1.070 86 A CA 0.224 52.246 52.037 -0.025 0.000 0.770 86 A CB 0.343 19.329 19.000 -0.023 0.000 1.008 86 A HN 0.303 nan 8.150 nan 0.000 0.497 87 E N 1.292 121.492 120.200 0.001 0.000 2.200 87 E HA 0.387 4.737 4.350 0.000 0.000 0.283 87 E C -0.791 175.829 176.600 0.034 0.000 1.015 87 E CA 0.036 56.447 56.400 0.019 0.000 0.819 87 E CB 1.275 30.990 29.700 0.025 0.000 1.081 87 E HN 0.505 nan 8.360 nan 0.000 0.397 88 I N 2.161 122.763 120.570 0.055 0.000 2.354 88 I HA 0.310 4.480 4.170 0.000 0.000 0.286 88 I C -0.004 176.149 176.117 0.060 0.000 1.007 88 I CA -0.766 60.573 61.300 0.066 0.000 1.167 88 I CB 1.446 39.491 38.000 0.075 0.000 1.320 88 I HN 0.338 nan 8.210 nan 0.000 0.458 89 A N 6.949 129.778 122.820 0.016 0.000 2.274 89 A HA 0.749 5.069 4.320 0.000 0.000 0.309 89 A C -0.472 177.023 177.584 -0.148 0.000 1.226 89 A CA -0.394 51.611 52.037 -0.053 0.000 0.853 89 A CB 0.838 19.826 19.000 -0.019 0.000 1.146 89 A HN 0.471 nan 8.150 nan 0.000 0.518 90 V N 3.688 123.362 119.914 -0.401 0.000 2.604 90 V HA 0.633 4.753 4.120 0.000 0.000 0.305 90 V C -0.335 175.507 176.094 -0.419 0.000 1.043 90 V CA -0.455 61.542 62.300 -0.505 0.000 0.888 90 V CB 1.596 32.816 31.823 -1.004 0.000 0.995 90 V HN 1.075 nan 8.190 nan 0.000 0.429 91 Q N 3.799 123.463 119.800 -0.227 0.000 2.340 91 Q HA 0.721 5.061 4.340 0.000 0.000 0.276 91 Q C -1.660 174.286 176.000 -0.089 0.000 1.048 91 Q CA -0.965 54.758 55.803 -0.135 0.000 0.832 91 Q CB 2.659 31.348 28.738 -0.081 0.000 1.373 91 Q HN 0.570 nan 8.270 nan 0.000 0.409 92 L N 1.568 122.756 121.223 -0.058 0.000 2.305 92 L HA 0.415 4.755 4.340 0.000 0.000 0.281 92 L C -0.938 175.918 176.870 -0.025 0.000 1.085 92 L CA 0.567 55.384 54.840 -0.038 0.000 0.813 92 L CB 0.889 42.935 42.059 -0.021 0.000 1.157 92 L HN 0.778 nan 8.230 nan 0.000 0.436 93 E N 4.822 125.010 120.200 -0.020 0.000 2.621 93 E HA 0.462 4.812 4.350 0.000 0.000 0.263 93 E C 0.282 176.878 176.600 -0.008 0.000 1.033 93 E CA 0.069 56.461 56.400 -0.013 0.000 0.778 93 E CB 0.977 30.669 29.700 -0.013 0.000 1.426 93 E HN 1.018 nan 8.360 nan 0.000 0.394 94 G N 3.173 111.970 108.800 -0.005 0.000 2.556 94 G HA2 -0.365 3.596 3.960 0.000 0.000 0.283 94 G HA3 -0.365 3.596 3.960 0.000 0.000 0.283 94 G C 0.511 175.410 174.900 -0.001 0.000 1.177 94 G CA 0.129 45.228 45.100 -0.002 0.000 0.978 94 G HN 0.485 nan 8.290 nan 0.000 0.554 95 E N 1.776 121.977 120.200 0.002 0.000 2.416 95 E HA 0.264 4.614 4.350 0.000 0.000 0.189 95 E C 0.954 177.556 176.600 0.003 0.000 1.091 95 E CA 0.396 56.799 56.400 0.004 0.000 0.889 95 E CB 0.115 29.820 29.700 0.008 0.000 1.015 95 E HN 0.353 nan 8.360 nan 0.000 0.479 96 R N -0.219 120.280 120.500 -0.002 0.000 2.795 96 R HA 0.457 4.797 4.340 0.000 0.000 0.275 96 R C -0.625 175.666 176.300 -0.015 0.000 0.981 96 R CA -0.670 55.429 56.100 -0.002 0.000 0.917 96 R CB 1.314 31.617 30.300 0.006 0.000 1.202 96 R HN 0.100 nan 8.270 nan 0.000 0.469 97 M N 2.651 122.238 119.600 -0.022 0.000 2.167 97 M HA 0.324 4.804 4.480 0.000 0.000 0.333 97 M C -1.205 175.082 176.300 -0.021 0.000 1.030 97 M CA -1.175 54.096 55.300 -0.049 0.000 0.963 97 M CB 1.256 33.794 32.600 -0.103 0.000 1.589 97 M HN 0.422 nan 8.290 nan 0.000 0.431 98 L N 6.668 127.876 121.223 -0.026 0.000 2.276 98 L HA 0.574 4.914 4.340 0.000 0.000 0.286 98 L C -1.371 175.510 176.870 0.018 0.000 1.061 98 L CA -0.162 54.683 54.840 0.008 0.000 0.807 98 L CB 1.399 43.453 42.059 -0.007 0.000 1.177 98 L HN 0.512 nan 8.230 nan 0.000 0.429 99 V N 6.239 126.224 119.914 0.118 0.000 2.448 99 V HA 0.660 4.780 4.120 0.000 0.000 0.295 99 V C -0.167 176.061 176.094 0.225 0.000 1.025 99 V CA -0.684 61.719 62.300 0.172 0.000 0.859 99 V CB 1.586 33.576 31.823 0.279 0.000 0.988 99 V HN 0.767 nan 8.190 nan 0.000 0.431 100 R N 2.632 123.214 120.500 0.137 0.000 2.725 100 R HA 0.823 5.163 4.340 0.000 0.000 0.277 100 R C -1.073 175.290 176.300 0.105 0.000 0.987 100 R CA -0.705 55.465 56.100 0.117 0.000 0.901 100 R CB 2.279 32.604 30.300 0.041 0.000 1.207 100 R HN 0.623 nan 8.270 nan 0.000 0.463 101 S N 0.618 116.384 115.700 0.109 0.000 2.605 101 S HA 0.507 4.977 4.470 0.000 0.000 0.279 101 S C 0.220 174.857 174.600 0.060 0.000 1.166 101 S CA 0.407 58.655 58.200 0.079 0.000 0.975 101 S CB 1.148 64.402 63.200 0.090 0.000 1.111 101 S HN 1.025 nan 8.310 nan 0.000 0.465 102 G N 5.062 113.882 108.800 0.033 0.000 2.622 102 G HA2 -0.282 3.678 3.960 0.000 0.000 0.307 102 G HA3 -0.282 3.678 3.960 0.000 0.000 0.307 102 G C 0.077 174.984 174.900 0.010 0.000 1.226 102 G CA 0.499 45.611 45.100 0.020 0.000 0.997 102 G HN 0.835 nan 8.290 nan 0.000 0.551 103 R N 0.722 121.224 120.500 0.003 0.000 2.694 103 R HA 0.418 4.758 4.340 0.000 0.000 0.334 103 R C -0.218 176.054 176.300 -0.046 0.000 1.143 103 R CA 0.234 56.322 56.100 -0.020 0.000 1.073 103 R CB 0.434 30.721 30.300 -0.021 0.000 1.366 103 R HN 0.270 nan 8.270 nan 0.000 0.577 104 S N 0.913 116.597 115.700 -0.026 0.000 2.472 104 S HA 0.515 4.985 4.470 0.000 0.000 0.303 104 S C -0.213 174.260 174.600 -0.212 0.000 1.099 104 S CA -0.722 57.416 58.200 -0.102 0.000 1.077 104 S CB 2.047 65.338 63.200 0.152 0.000 1.031 104 S HN 0.242 nan 8.310 nan 0.000 0.487 105 R N 1.370 121.506 120.500 -0.606 0.000 2.628 105 R HA 0.646 4.986 4.340 0.000 0.000 0.288 105 R C -1.718 174.034 176.300 -0.914 0.000 0.980 105 R CA -0.516 55.296 56.100 -0.481 0.000 0.891 105 R CB 1.485 31.638 30.300 -0.245 0.000 1.188 105 R HN 0.525 nan 8.270 nan 0.000 0.450 106 F N -0.148 119.811 119.950 0.015 0.000 2.581 106 F HA 0.399 4.927 4.527 0.002 0.000 0.311 106 F C 0.005 175.817 175.800 0.020 0.000 1.113 106 F CA -0.821 57.194 58.000 0.025 0.000 0.935 106 F CB 2.490 41.519 39.000 0.049 0.000 1.232 106 F HN 0.267 nan 8.300 nan 0.000 0.445 107 S N 4.157 119.953 115.700 0.159 0.000 2.640 107 S HA 0.758 5.228 4.470 0.000 0.000 0.320 107 S C -1.096 173.563 174.600 0.098 0.000 1.097 107 S CA -0.449 57.807 58.200 0.093 0.000 1.092 107 S CB 0.226 63.451 63.200 0.041 0.000 0.988 107 S HN 0.592 nan 8.310 nan 0.000 0.470 108 L N 4.110 125.381 121.223 0.080 0.000 2.322 108 L HA 0.544 4.885 4.340 0.000 0.000 0.279 108 L C 0.647 177.536 176.870 0.032 0.000 1.036 108 L CA -0.825 54.054 54.840 0.064 0.000 0.807 108 L CB 1.959 44.050 42.059 0.054 0.000 1.226 108 L HN 0.741 nan 8.230 nan 0.000 0.433 109 S N 0.487 116.209 115.700 0.036 0.000 2.565 109 S HA 0.487 4.958 4.470 0.000 0.000 0.276 109 S C 0.020 174.631 174.600 0.019 0.000 1.326 109 S CA -0.620 57.596 58.200 0.026 0.000 1.045 109 S CB 1.153 64.372 63.200 0.032 0.000 0.918 109 S HN 0.709 nan 8.310 nan 0.000 0.505 110 T N 0.407 114.969 114.554 0.013 0.000 2.940 110 T HA 0.744 5.094 4.350 0.000 0.000 0.288 110 T C -0.493 174.222 174.700 0.024 0.000 1.045 110 T CA -1.043 61.063 62.100 0.009 0.000 1.018 110 T CB 0.735 69.600 68.868 -0.006 0.000 1.151 110 T HN 0.639 nan 8.240 nan 0.000 0.529 111 L N 0.944 122.187 121.223 0.035 0.000 2.401 111 L HA 0.513 4.853 4.340 0.000 0.000 0.266 111 L C -2.640 174.262 176.870 0.053 0.000 0.991 111 L CA -2.833 52.038 54.840 0.051 0.000 0.818 111 L CB 2.786 44.890 42.059 0.075 0.000 1.321 111 L HN 0.481 nan 8.230 nan 0.000 0.413 112 P HA -0.029 nan 4.420 nan 0.000 0.262 112 P C 0.085 177.429 177.300 0.073 0.000 1.182 112 P CA 0.186 63.315 63.100 0.048 0.000 0.761 112 P CB 0.896 32.621 31.700 0.042 0.000 0.795 113 A N 4.665 127.514 122.820 0.049 0.000 1.972 113 A HA -0.160 4.160 4.320 0.000 0.000 0.219 113 A C 2.091 179.736 177.584 0.102 0.000 1.169 113 A CA 1.945 54.014 52.037 0.053 0.000 0.635 113 A CB -1.419 17.581 19.000 -0.000 0.000 0.810 113 A HN 0.547 nan 8.150 nan 0.000 0.446 114 A N -0.230 122.633 122.820 0.072 0.000 2.070 114 A HA -0.124 4.196 4.320 0.000 0.000 0.220 114 A C 1.524 179.157 177.584 0.082 0.000 1.159 114 A CA 1.761 53.839 52.037 0.069 0.000 0.656 114 A CB -0.392 18.634 19.000 0.043 0.000 0.800 114 A HN 0.442 nan 8.150 nan 0.000 0.453 115 D N -1.670 118.786 120.400 0.095 0.000 2.323 115 D HA 0.091 4.731 4.640 0.000 0.000 0.209 115 D C 0.206 176.565 176.300 0.098 0.000 0.973 115 D CA 0.015 54.062 54.000 0.078 0.000 0.874 115 D CB -0.211 40.628 40.800 0.065 0.000 0.930 115 D HN 0.385 nan 8.370 nan 0.000 0.521 116 F N 1.948 121.901 119.950 0.005 0.000 2.578 116 F HA 0.142 4.669 4.527 -0.001 0.000 0.381 116 F C -1.779 174.024 175.800 0.005 0.000 1.069 116 F CA -2.033 55.970 58.000 0.006 0.000 1.231 116 F CB 0.384 39.388 39.000 0.008 0.000 1.086 116 F HN -0.208 nan 8.300 nan 0.000 0.564 117 P HA -0.028 nan 4.420 nan 0.000 0.262 117 P C -1.251 175.976 177.300 -0.121 0.000 1.182 117 P CA 0.334 63.254 63.100 -0.301 0.000 0.761 117 P CB 0.265 31.713 31.700 -0.419 0.000 0.795 118 N N 3.032 121.721 118.700 -0.019 0.000 2.549 118 N HA 0.217 4.957 4.740 0.000 0.000 0.281 118 N C -0.697 174.829 175.510 0.028 0.000 1.084 118 N CA -0.514 52.566 53.050 0.049 0.000 0.862 118 N CB 0.615 39.151 38.487 0.081 0.000 1.333 118 N HN 0.224 nan 8.380 nan 0.000 0.523 119 L N 2.422 123.662 121.223 0.028 0.000 2.578 119 L HA -0.011 4.329 4.340 0.000 0.000 0.279 119 L C 0.510 177.431 176.870 0.085 0.000 1.227 119 L CA 0.148 55.006 54.840 0.030 0.000 0.900 119 L CB 0.087 42.158 42.059 0.021 0.000 1.144 119 L HN 0.511 nan 8.230 nan 0.000 0.496 120 D N 2.391 122.837 120.400 0.077 0.000 2.419 120 D HA -0.009 4.631 4.640 0.000 0.000 0.236 120 D C -0.134 176.279 176.300 0.190 0.000 1.165 120 D CA -0.028 54.032 54.000 0.099 0.000 0.882 120 D CB 0.564 41.408 40.800 0.074 0.000 1.201 120 D HN 0.380 nan 8.370 nan 0.000 0.443 121 D N 0.838 121.312 120.400 0.124 0.000 2.423 121 D HA 0.115 4.755 4.640 0.000 0.000 0.238 121 D C 0.250 176.660 176.300 0.182 0.000 1.142 121 D CA 0.294 54.344 54.000 0.083 0.000 0.884 121 D CB 0.671 41.464 40.800 -0.011 0.000 1.199 121 D HN 0.369 nan 8.370 nan 0.000 0.438 122 W N 0.055 121.342 121.300 -0.022 0.000 3.062 122 W HA 0.393 5.054 4.660 0.001 0.000 0.336 122 W C -0.960 175.549 176.519 -0.018 0.000 1.224 122 W CA -0.830 56.503 57.345 -0.020 0.000 1.159 122 W CB 0.722 30.165 29.460 -0.029 0.000 1.454 122 W HN 0.037 nan 8.180 nan 0.000 0.569 123 Q N 2.068 121.961 119.800 0.155 0.000 2.293 123 Q HA 0.300 4.640 4.340 0.000 0.000 0.261 123 Q C 0.150 176.227 176.000 0.129 0.000 0.960 123 Q CA -0.259 55.541 55.803 -0.005 0.000 0.882 123 Q CB 2.377 31.134 28.738 0.031 0.000 1.275 123 Q HN 0.485 nan 8.270 nan 0.000 0.445 124 S N 1.669 117.338 115.700 -0.052 0.000 2.565 124 S HA 0.236 4.707 4.470 0.000 0.000 0.276 124 S C 0.442 175.086 174.600 0.073 0.000 1.326 124 S CA -0.301 57.960 58.200 0.102 0.000 1.045 124 S CB 1.057 64.246 63.200 -0.018 0.000 0.918 124 S HN 0.604 nan 8.310 nan 0.000 0.505 125 E N 0.949 121.198 120.200 0.081 0.000 2.453 125 E HA 0.234 4.584 4.350 0.000 0.000 0.211 125 E C -0.657 175.937 176.600 -0.010 0.000 0.897 125 E CA 0.079 56.505 56.400 0.043 0.000 1.063 125 E CB 0.960 30.710 29.700 0.083 0.000 1.080 125 E HN 0.492 nan 8.360 nan 0.000 0.512 126 V N 1.952 121.838 119.914 -0.048 0.000 2.686 126 V HA 0.328 4.448 4.120 0.000 0.000 0.306 126 V C -0.866 175.250 176.094 0.037 0.000 1.065 126 V CA -0.794 61.489 62.300 -0.028 0.000 0.894 126 V CB 2.107 33.833 31.823 -0.162 0.000 1.004 126 V HN 0.041 nan 8.190 nan 0.000 0.424 127 E N 4.323 124.577 120.200 0.090 0.000 2.314 127 E HA 0.803 5.153 4.350 0.000 0.000 0.272 127 E C -1.627 175.075 176.600 0.170 0.000 0.884 127 E CA -0.626 55.788 56.400 0.023 0.000 0.753 127 E CB 3.173 32.859 29.700 -0.023 0.000 1.213 127 E HN 0.599 nan 8.360 nan 0.000 0.432 128 F N -2.103 117.851 119.950 0.008 0.000 2.719 128 F HA 0.576 5.102 4.527 -0.000 0.000 0.309 128 F C -1.124 174.688 175.800 0.019 0.000 1.138 128 F CA -0.870 57.137 58.000 0.011 0.000 0.943 128 F CB 1.342 40.351 39.000 0.016 0.000 1.304 128 F HN 0.136 nan 8.300 nan 0.000 0.445 129 T N 3.315 118.000 114.554 0.218 0.000 2.856 129 T HA 0.835 5.185 4.350 0.000 0.000 0.283 129 T C -0.808 174.022 174.700 0.217 0.000 1.008 129 T CA -0.666 61.509 62.100 0.125 0.000 0.997 129 T CB 1.607 70.512 68.868 0.062 0.000 0.992 129 T HN 0.903 nan 8.240 nan 0.000 0.454 130 L N 0.187 121.516 121.223 0.176 0.000 2.540 130 L HA 0.826 5.167 4.340 0.000 0.000 0.256 130 L C -3.292 173.643 176.870 0.109 0.000 1.001 130 L CA -2.946 51.994 54.840 0.167 0.000 0.843 130 L CB 1.580 43.785 42.059 0.243 0.000 1.436 130 L HN 0.282 nan 8.230 nan 0.000 0.410 131 P HA 0.211 nan 4.420 nan 0.000 0.271 131 P C -0.186 177.155 177.300 0.069 0.000 1.216 131 P CA -0.195 62.943 63.100 0.065 0.000 0.776 131 P CB 0.830 32.561 31.700 0.052 0.000 0.881 132 Q N 2.055 121.889 119.800 0.057 0.000 2.135 132 Q HA -0.211 4.129 4.340 0.000 0.000 0.204 132 Q C 1.970 178.000 176.000 0.050 0.000 0.981 132 Q CA 1.939 57.774 55.803 0.053 0.000 0.856 132 Q CB -0.533 28.230 28.738 0.042 0.000 0.902 132 Q HN 0.572 nan 8.270 nan 0.000 0.425 133 A N 0.371 123.217 122.820 0.043 0.000 1.978 133 A HA -0.178 4.142 4.320 0.000 0.000 0.220 133 A C 2.173 179.783 177.584 0.044 0.000 1.170 133 A CA 1.784 53.844 52.037 0.038 0.000 0.636 133 A CB -0.658 18.361 19.000 0.031 0.000 0.810 133 A HN 0.300 nan 8.150 nan 0.000 0.448 134 T N -0.655 113.931 114.554 0.053 0.000 2.812 134 T HA -0.121 4.230 4.350 0.000 0.000 0.264 134 T C 1.907 176.651 174.700 0.074 0.000 1.042 134 T CA 1.766 63.900 62.100 0.056 0.000 1.140 134 T CB -0.221 68.685 68.868 0.063 0.000 0.870 134 T HN 0.458 nan 8.240 nan 0.000 0.445 135 M N 1.649 121.308 119.600 0.098 0.000 2.132 135 M HA 0.044 4.524 4.480 0.000 0.000 0.263 135 M C 2.057 178.414 176.300 0.094 0.000 1.065 135 M CA 1.614 56.992 55.300 0.130 0.000 1.122 135 M CB -0.362 32.315 32.600 0.129 0.000 1.365 135 M HN 0.029 nan 8.290 nan 0.000 0.411 136 K N -0.631 119.807 120.400 0.063 0.000 2.026 136 K HA -0.255 4.065 4.320 0.000 0.000 0.208 136 K C 2.230 178.856 176.600 0.044 0.000 1.048 136 K CA 1.780 58.095 56.287 0.046 0.000 0.929 136 K CB -0.223 32.297 32.500 0.033 0.000 0.713 136 K HN 0.247 nan 8.250 nan 0.000 0.439 137 R N 1.194 121.718 120.500 0.039 0.000 2.073 137 R HA -0.051 4.289 4.340 0.000 0.000 0.234 137 R C 2.223 178.534 176.300 0.019 0.000 1.134 137 R CA 1.529 57.648 56.100 0.032 0.000 0.952 137 R CB -0.757 29.557 30.300 0.024 0.000 0.850 137 R HN 0.297 nan 8.270 nan 0.000 0.433 138 L N -0.162 121.064 121.223 0.006 0.000 2.042 138 L HA -0.166 4.174 4.340 0.000 0.000 0.210 138 L C 2.393 179.220 176.870 -0.072 0.000 1.076 138 L CA 1.493 56.301 54.840 -0.053 0.000 0.749 138 L CB -0.368 41.659 42.059 -0.055 0.000 0.893 138 L HN 0.244 nan 8.230 nan 0.000 0.432 139 I N -0.753 119.817 120.570 -0.000 0.000 2.277 139 I HA -0.207 3.964 4.170 0.000 0.000 0.243 139 I C 2.390 178.529 176.117 0.037 0.000 1.094 139 I CA 1.045 62.353 61.300 0.013 0.000 1.393 139 I CB -0.278 37.768 38.000 0.077 0.000 1.078 139 I HN 0.224 nan 8.210 nan 0.000 0.417 140 E N 1.184 121.420 120.200 0.061 0.000 2.153 140 E HA -0.203 4.147 4.350 0.000 0.000 0.194 140 E C 2.237 178.937 176.600 0.167 0.000 0.988 140 E CA 1.252 57.712 56.400 0.099 0.000 0.811 140 E CB -0.159 29.585 29.700 0.074 0.000 0.746 140 E HN 0.504 nan 8.360 nan 0.000 0.466 141 A N 0.975 123.876 122.820 0.135 0.000 2.066 141 A HA -0.100 4.220 4.320 0.000 0.000 0.218 141 A C 2.204 179.952 177.584 0.274 0.000 1.157 141 A CA 1.740 53.914 52.037 0.229 0.000 0.670 141 A CB -0.237 18.835 19.000 0.119 0.000 0.804 141 A HN 0.355 nan 8.150 nan 0.000 0.453 142 T N -4.931 109.648 114.554 0.042 0.000 2.969 142 T HA 0.120 4.471 4.350 0.000 0.000 0.258 142 T C 1.625 176.138 174.700 -0.310 0.000 0.962 142 T CA 0.584 62.567 62.100 -0.195 0.000 0.903 142 T CB -0.166 68.550 68.868 -0.252 0.000 1.177 142 T HN 0.348 nan 8.240 nan 0.000 0.511 143 Q N 1.091 120.836 119.800 -0.091 0.000 2.096 143 Q HA -0.196 4.144 4.340 0.000 0.000 0.208 143 Q C 1.903 177.864 176.000 -0.065 0.000 0.993 143 Q CA 2.492 58.269 55.803 -0.043 0.000 0.862 143 Q CB -0.531 28.248 28.738 0.068 0.000 0.915 143 Q HN 0.810 nan 8.270 nan 0.000 0.416 144 F N -1.053 118.913 119.950 0.026 0.000 2.373 144 F HA 0.004 4.531 4.527 -0.001 0.000 0.300 144 F C 1.727 177.542 175.800 0.026 0.000 1.080 144 F CA 1.010 59.032 58.000 0.036 0.000 1.417 144 F CB -0.495 38.527 39.000 0.036 0.000 1.070 144 F HN -0.126 nan 8.300 nan 0.000 0.546 145 S N 0.355 115.642 115.700 -0.688 0.000 2.593 145 S HA 0.229 4.699 4.470 0.000 0.000 0.217 145 S C 0.824 175.295 174.600 -0.216 0.000 0.966 145 S CA -0.222 57.725 58.200 -0.421 0.000 0.914 145 S CB -0.389 62.493 63.200 -0.530 0.000 0.776 145 S HN 0.254 nan 8.310 nan 0.000 0.523 146 M N 1.639 121.123 119.600 -0.195 0.000 2.240 146 M HA 0.308 4.788 4.480 0.000 0.000 0.333 146 M C 0.591 176.756 176.300 -0.225 0.000 1.110 146 M CA -0.304 54.909 55.300 -0.145 0.000 1.173 146 M CB 0.369 32.896 32.600 -0.123 0.000 1.458 146 M HN 0.171 nan 8.290 nan 0.000 0.458 147 A N 1.363 124.092 122.820 -0.152 0.000 2.296 147 A HA 0.228 4.549 4.320 0.000 0.000 0.264 147 A C 0.474 177.905 177.584 -0.256 0.000 1.097 147 A CA -0.280 51.675 52.037 -0.136 0.000 0.811 147 A CB 0.227 19.191 19.000 -0.060 0.000 1.072 147 A HN 0.976 nan 8.150 nan 0.000 0.495 148 H N -0.572 118.527 119.070 0.048 0.000 2.393 148 H HA 0.088 4.645 4.556 0.001 0.000 0.301 148 H C 0.398 175.754 175.328 0.047 0.000 1.019 148 H CA 1.351 57.429 56.048 0.050 0.000 1.311 148 H CB 0.458 30.250 29.762 0.050 0.000 1.475 148 H HN 0.830 nan 8.280 nan 0.000 0.572 149 Q N 1.121 121.020 119.800 0.165 0.000 2.248 149 Q HA 0.187 4.527 4.340 0.000 0.000 0.324 149 Q C -0.951 175.089 176.000 0.067 0.000 0.867 149 Q CA -0.253 55.617 55.803 0.111 0.000 1.101 149 Q CB 0.908 29.706 28.738 0.100 0.000 1.328 149 Q HN 0.069 nan 8.270 nan 0.000 0.408 150 D N 1.109 121.525 120.400 0.026 0.000 2.372 150 D HA -0.008 4.632 4.640 0.000 0.000 0.243 150 D C 1.551 177.767 176.300 -0.139 0.000 1.121 150 D CA 0.232 54.197 54.000 -0.058 0.000 0.898 150 D CB 2.032 42.765 40.800 -0.112 0.000 1.202 150 D HN 0.240 nan 8.370 nan 0.000 0.428 151 V N 2.199 121.986 119.914 -0.211 0.000 2.626 151 V HA -0.069 4.051 4.120 0.000 0.000 0.252 151 V C 1.150 176.806 176.094 -0.729 0.000 1.067 151 V CA 0.948 63.022 62.300 -0.375 0.000 1.081 151 V CB -0.484 31.185 31.823 -0.258 0.000 0.686 151 V HN 0.374 nan 8.190 nan 0.000 0.468 152 R N 0.241 120.393 120.500 -0.580 0.000 2.891 152 R HA 0.278 4.618 4.340 0.000 0.000 0.248 152 R C 0.794 176.649 176.300 -0.742 0.000 1.439 152 R CA -0.303 55.321 56.100 -0.794 0.000 1.288 152 R CB -0.075 29.761 30.300 -0.774 0.000 1.212 152 R HN 0.477 nan 8.270 nan 0.000 0.605 153 Y N 1.193 121.285 120.300 -0.346 0.000 2.096 153 Y HA -0.387 4.162 4.550 -0.001 0.000 0.276 153 Y C 2.082 177.910 175.900 -0.120 0.000 1.209 153 Y CA 1.699 59.693 58.100 -0.177 0.000 1.137 153 Y CB -1.071 37.349 38.460 -0.067 0.000 0.956 153 Y HN 0.595 nan 8.280 nan 0.000 0.506 154 Y N -1.626 118.767 120.300 0.155 0.000 2.569 154 Y HA -0.028 4.523 4.550 0.000 0.000 0.293 154 Y C 1.574 177.561 175.900 0.145 0.000 1.144 154 Y CA 0.441 58.636 58.100 0.158 0.000 1.321 154 Y CB -1.406 37.140 38.460 0.143 0.000 0.982 154 Y HN 0.151 nan 8.280 nan 0.000 0.558 155 L N 0.397 121.618 121.223 -0.004 0.000 2.509 155 L HA 0.072 4.412 4.340 0.000 0.000 0.222 155 L C 0.406 177.311 176.870 0.058 0.000 1.123 155 L CA 0.403 55.251 54.840 0.012 0.000 0.856 155 L CB -0.342 41.613 42.059 -0.173 0.000 0.985 155 L HN 0.252 nan 8.230 nan 0.000 0.456 156 N N 0.640 119.379 118.700 0.065 0.000 2.597 156 N HA 0.243 4.984 4.740 0.000 0.000 0.269 156 N C 0.319 175.886 175.510 0.095 0.000 1.204 156 N CA -0.207 52.876 53.050 0.055 0.000 0.947 156 N CB 0.477 39.008 38.487 0.074 0.000 1.258 156 N HN 0.255 nan 8.380 nan 0.000 0.508 157 G N 0.023 108.910 108.800 0.145 0.000 2.634 157 G HA2 0.486 4.447 3.960 0.000 0.000 0.309 157 G HA3 0.486 4.447 3.960 0.000 0.000 0.309 157 G C -1.845 173.146 174.900 0.151 0.000 1.299 157 G CA -0.655 44.535 45.100 0.152 0.000 0.798 157 G HN 0.120 nan 8.290 nan 0.000 0.490 158 M N 0.848 120.510 119.600 0.105 0.000 2.263 158 M HA 0.646 5.126 4.480 0.000 0.000 0.295 158 M C -1.505 174.699 176.300 -0.161 0.000 1.028 158 M CA -0.929 54.340 55.300 -0.051 0.000 0.921 158 M CB 1.966 34.555 32.600 -0.018 0.000 1.601 158 M HN 0.558 nan 8.290 nan 0.000 0.440 159 L N 4.993 125.835 121.223 -0.635 0.000 2.331 159 L HA 0.495 4.835 4.340 0.000 0.000 0.278 159 L C -1.892 174.735 176.870 -0.404 0.000 1.106 159 L CA 0.634 55.096 54.840 -0.631 0.000 0.824 159 L CB 0.400 41.723 42.059 -1.227 0.000 1.142 159 L HN 0.607 nan 8.230 nan 0.000 0.443 160 F N 4.167 124.001 119.950 -0.192 0.000 2.426 160 F HA 0.480 5.007 4.527 -0.001 0.000 0.348 160 F C 0.102 175.864 175.800 -0.063 0.000 1.124 160 F CA -0.441 57.502 58.000 -0.095 0.000 1.008 160 F CB 1.455 40.455 39.000 -0.000 0.000 1.139 160 F HN 0.512 nan 8.300 nan 0.000 0.452 161 E N 2.174 122.384 120.200 0.018 0.000 2.234 161 E HA 0.422 4.772 4.350 0.000 0.000 0.266 161 E C -1.210 175.386 176.600 -0.007 0.000 0.877 161 E CA -0.748 55.663 56.400 0.018 0.000 0.758 161 E CB 1.619 31.298 29.700 -0.035 0.000 1.170 161 E HN 0.606 nan 8.360 nan 0.000 0.415 162 T N 1.440 116.005 114.554 0.018 0.000 2.799 162 T HA 0.498 4.848 4.350 0.000 0.000 0.286 162 T C -0.187 174.500 174.700 -0.021 0.000 0.973 162 T CA -0.746 61.320 62.100 -0.057 0.000 1.035 162 T CB 1.391 70.218 68.868 -0.068 0.000 0.932 162 T HN 0.512 nan 8.240 nan 0.000 0.469 163 E N 1.646 121.818 120.200 -0.046 0.000 2.343 163 E HA 0.466 4.816 4.350 0.000 0.000 0.288 163 E C 0.710 177.293 176.600 -0.030 0.000 0.907 163 E CA -0.086 56.303 56.400 -0.019 0.000 0.792 163 E CB 0.933 30.633 29.700 -0.001 0.000 1.275 163 E HN 1.116 nan 8.360 nan 0.000 0.402 164 G N 4.226 113.015 108.800 -0.019 0.000 2.629 164 G HA2 -0.375 3.585 3.960 0.000 0.000 0.313 164 G HA3 -0.375 3.585 3.960 0.000 0.000 0.313 164 G C 0.428 175.306 174.900 -0.036 0.000 1.217 164 G CA 0.691 45.779 45.100 -0.020 0.000 0.994 164 G HN 0.636 nan 8.290 nan 0.000 0.549 165 E N 1.727 121.904 120.200 -0.038 0.000 2.496 165 E HA 0.273 4.624 4.350 0.000 0.000 0.200 165 E C 0.190 176.748 176.600 -0.069 0.000 1.016 165 E CA 0.003 56.373 56.400 -0.049 0.000 0.962 165 E CB 0.491 30.172 29.700 -0.030 0.000 1.071 165 E HN 0.557 nan 8.360 nan 0.000 0.457 166 E N 1.092 121.245 120.200 -0.080 0.000 2.227 166 E HA 0.410 4.760 4.350 0.000 0.000 0.268 166 E C -1.264 175.254 176.600 -0.136 0.000 0.907 166 E CA -1.028 55.316 56.400 -0.093 0.000 0.786 166 E CB 2.346 32.005 29.700 -0.070 0.000 1.191 166 E HN -0.085 nan 8.360 nan 0.000 0.411 167 L N 2.410 123.547 121.223 -0.143 0.000 2.341 167 L HA 0.490 4.830 4.340 0.000 0.000 0.278 167 L C -0.917 175.875 176.870 -0.129 0.000 1.005 167 L CA -0.267 54.480 54.840 -0.155 0.000 0.818 167 L CB 1.320 43.286 42.059 -0.155 0.000 1.259 167 L HN 0.519 nan 8.230 nan 0.000 0.418 168 R N 2.211 122.620 120.500 -0.152 0.000 2.744 168 R HA 0.836 5.176 4.340 0.000 0.000 0.279 168 R C -1.383 174.705 176.300 -0.353 0.000 0.977 168 R CA -0.246 55.711 56.100 -0.240 0.000 0.906 168 R CB 1.849 31.997 30.300 -0.255 0.000 1.197 168 R HN 0.794 nan 8.270 nan 0.000 0.463 169 T N -0.106 114.175 114.554 -0.456 0.000 2.863 169 T HA 0.667 5.017 4.350 0.000 0.000 0.285 169 T C -0.709 173.686 174.700 -0.509 0.000 1.009 169 T CA -0.708 61.015 62.100 -0.629 0.000 0.989 169 T CB 1.804 70.243 68.868 -0.716 0.000 1.004 169 T HN 0.234 nan 8.240 nan 0.000 0.455 170 V N 0.830 120.437 119.914 -0.511 0.000 2.841 170 V HA 0.909 5.030 4.120 0.000 0.000 0.310 170 V C -0.389 175.541 176.094 -0.273 0.000 1.090 170 V CA -1.038 61.043 62.300 -0.365 0.000 0.930 170 V CB 1.707 33.369 31.823 -0.269 0.000 1.014 170 V HN 1.419 nan 8.190 nan 0.000 0.425 171 A N 2.143 124.907 122.820 -0.094 0.000 2.427 171 A HA 0.932 5.253 4.320 0.000 0.000 0.298 171 A C -0.636 176.970 177.584 0.036 0.000 1.036 171 A CA -0.468 51.582 52.037 0.023 0.000 0.701 171 A CB 2.223 21.130 19.000 -0.155 0.000 1.250 171 A HN 0.942 nan 8.150 nan 0.000 0.412 172 T N 0.138 114.752 114.554 0.101 0.000 2.885 172 T HA 0.516 4.867 4.350 0.000 0.000 0.322 172 T C -1.274 173.374 174.700 -0.087 0.000 1.387 172 T CA 0.161 62.237 62.100 -0.039 0.000 1.041 172 T CB 1.478 70.315 68.868 -0.051 0.000 1.287 172 T HN 0.798 nan 8.240 nan 0.000 0.491 173 D N 0.785 121.115 120.400 -0.116 0.000 2.469 173 D HA 0.347 4.987 4.640 0.000 0.000 0.215 173 D C 1.464 177.640 176.300 -0.205 0.000 1.154 173 D CA 0.646 54.579 54.000 -0.111 0.000 0.832 173 D CB 0.068 40.855 40.800 -0.022 0.000 1.008 173 D HN 1.123 nan 8.370 nan 0.000 0.506 174 G N 0.451 109.113 108.800 -0.230 0.000 2.268 174 G HA2 -0.339 3.621 3.960 0.000 0.000 0.240 174 G HA3 -0.339 3.621 3.960 0.000 0.000 0.240 174 G C 1.056 175.746 174.900 -0.350 0.000 1.010 174 G CA 0.372 45.285 45.100 -0.312 0.000 0.618 174 G HN 0.451 nan 8.290 nan 0.000 0.516 175 H N 0.523 119.541 119.070 -0.088 0.000 2.506 175 H HA 0.249 4.805 4.556 -0.000 0.000 0.289 175 H C 1.593 176.794 175.328 -0.211 0.000 1.009 175 H CA 1.611 57.604 56.048 -0.093 0.000 1.303 175 H CB 0.573 30.308 29.762 -0.046 0.000 1.453 175 H HN 0.720 nan 8.280 nan 0.000 0.526 176 R N 0.096 120.472 120.500 -0.207 0.000 2.774 176 R HA 0.632 4.972 4.340 0.000 0.000 0.272 176 R C -1.543 174.681 176.300 -0.128 0.000 1.000 176 R CA -0.825 55.152 56.100 -0.204 0.000 0.906 176 R CB 1.829 31.892 30.300 -0.394 0.000 1.227 176 R HN 0.062 nan 8.270 nan 0.000 0.468 177 L N -0.078 121.108 121.223 -0.062 0.000 2.424 177 L HA 0.958 5.298 4.340 0.000 0.000 0.258 177 L C -1.463 175.374 176.870 -0.056 0.000 0.995 177 L CA -0.823 53.983 54.840 -0.057 0.000 0.821 177 L CB 2.429 44.477 42.059 -0.018 0.000 1.383 177 L HN 1.012 nan 8.230 nan 0.000 0.410 178 A N 3.370 126.100 122.820 -0.149 0.000 2.393 178 A HA 0.779 5.099 4.320 0.000 0.000 0.306 178 A C -1.758 175.613 177.584 -0.355 0.000 1.050 178 A CA -0.501 51.366 52.037 -0.283 0.000 0.724 178 A CB 1.995 20.834 19.000 -0.269 0.000 1.248 178 A HN 0.759 nan 8.150 nan 0.000 0.424 179 V N 1.789 121.406 119.914 -0.495 0.000 2.841 179 V HA 0.741 4.862 4.120 0.000 0.000 0.310 179 V C -1.239 174.565 176.094 -0.484 0.000 1.090 179 V CA -0.347 61.659 62.300 -0.490 0.000 0.930 179 V CB 1.480 32.952 31.823 -0.585 0.000 1.014 179 V HN 1.652 nan 8.190 nan 0.000 0.425 180 C N 5.070 124.125 119.300 -0.409 0.000 2.782 180 C HA 0.883 5.343 4.460 0.000 0.000 0.328 180 C C -0.301 174.530 174.990 -0.266 0.000 1.145 180 C CA -0.032 58.809 59.018 -0.295 0.000 1.358 180 C CB 1.187 28.798 27.740 -0.214 0.000 1.841 180 C HN 1.039 nan 8.230 nan 0.000 0.477 181 S N 5.932 121.513 115.700 -0.199 0.000 2.542 181 S HA 0.863 5.333 4.470 0.000 0.000 0.293 181 S C -0.952 173.587 174.600 -0.101 0.000 1.089 181 S CA -0.634 57.470 58.200 -0.159 0.000 0.961 181 S CB 1.637 64.751 63.200 -0.143 0.000 1.062 181 S HN 0.779 nan 8.310 nan 0.000 0.483 182 M N 3.461 123.011 119.600 -0.083 0.000 2.446 182 M HA 0.443 4.923 4.480 0.000 0.000 0.294 182 M C -2.936 173.335 176.300 -0.049 0.000 1.158 182 M CA -2.258 53.011 55.300 -0.052 0.000 0.899 182 M CB 2.166 34.746 32.600 -0.033 0.000 1.687 182 M HN 0.326 nan 8.290 nan 0.000 0.455 183 P HA 0.292 nan 4.420 nan 0.000 0.279 183 P C -0.064 177.221 177.300 -0.026 0.000 1.239 183 P CA -0.260 62.820 63.100 -0.033 0.000 0.789 183 P CB 0.890 32.578 31.700 -0.020 0.000 0.933 184 I N -1.282 119.266 120.570 -0.037 0.000 3.833 184 I HA 0.315 4.486 4.170 0.000 0.000 0.328 184 I C 0.818 176.932 176.117 -0.004 0.000 1.554 184 I CA -0.413 60.875 61.300 -0.019 0.000 1.116 184 I CB -0.665 37.307 38.000 -0.046 0.000 1.182 184 I HN 0.590 nan 8.210 nan 0.000 0.459 185 G N 3.127 111.922 108.800 -0.007 0.000 2.356 185 G HA2 -0.263 3.697 3.960 0.000 0.000 0.296 185 G HA3 -0.263 3.697 3.960 0.000 0.000 0.296 185 G C -0.089 174.814 174.900 0.005 0.000 1.022 185 G CA 0.938 46.039 45.100 0.002 0.000 0.961 185 G HN 0.973 nan 8.290 nan 0.000 0.510 186 Q N -1.602 118.194 119.800 -0.007 0.000 2.443 186 Q HA 0.518 4.858 4.340 0.000 0.000 0.258 186 Q C -0.783 175.208 176.000 -0.016 0.000 0.967 186 Q CA -0.821 54.983 55.803 0.001 0.000 0.951 186 Q CB 0.598 29.351 28.738 0.024 0.000 1.459 186 Q HN 0.186 nan 8.270 nan 0.000 0.415 187 S N 3.392 119.089 115.700 -0.006 0.000 2.505 187 S HA 0.476 4.946 4.470 0.000 0.000 0.276 187 S C -0.102 174.495 174.600 -0.006 0.000 1.274 187 S CA -0.218 57.976 58.200 -0.009 0.000 1.053 187 S CB 0.119 63.318 63.200 -0.001 0.000 0.919 187 S HN 0.411 nan 8.310 nan 0.000 0.490 188 L N 3.582 124.794 121.223 -0.019 0.000 2.333 188 L HA 0.571 4.911 4.340 0.000 0.000 0.263 188 L C -2.417 174.461 176.870 0.013 0.000 1.014 188 L CA -2.627 52.208 54.840 -0.007 0.000 0.820 188 L CB 1.393 43.418 42.059 -0.056 0.000 1.352 188 L HN 0.345 nan 8.230 nan 0.000 0.421 189 P HA 0.141 nan 4.420 nan 0.000 0.272 189 P C -0.885 176.465 177.300 0.084 0.000 1.223 189 P CA -0.327 62.812 63.100 0.066 0.000 0.784 189 P CB 0.618 32.375 31.700 0.095 0.000 0.923 190 S N 1.170 116.915 115.700 0.074 0.000 2.488 190 S HA 0.187 4.657 4.470 0.000 0.000 0.278 190 S C -0.237 174.436 174.600 0.122 0.000 1.259 190 S CA 0.353 58.594 58.200 0.068 0.000 1.061 190 S CB -0.622 62.597 63.200 0.032 0.000 0.910 190 S HN 0.507 nan 8.310 nan 0.000 0.491 191 H N 0.709 119.790 119.070 0.019 0.000 3.046 191 H HA 0.540 5.096 4.556 -0.000 0.000 0.363 191 H C -1.246 174.102 175.328 0.034 0.000 1.203 191 H CA -0.314 55.756 56.048 0.036 0.000 1.169 191 H CB 1.457 31.255 29.762 0.061 0.000 1.851 191 H HN 0.566 nan 8.280 nan 0.000 0.546 192 S N 2.254 117.920 115.700 -0.056 0.000 2.547 192 S HA 0.629 5.099 4.470 0.000 0.000 0.281 192 S C -1.260 173.369 174.600 0.050 0.000 1.118 192 S CA -0.460 57.755 58.200 0.025 0.000 0.947 192 S CB 1.463 64.645 63.200 -0.029 0.000 1.053 192 S HN 0.693 nan 8.310 nan 0.000 0.482 193 V N -0.160 119.817 119.914 0.106 0.000 3.147 193 V HA 0.722 4.842 4.120 0.000 0.000 0.306 193 V C -1.564 174.578 176.094 0.080 0.000 1.209 193 V CA -1.053 61.307 62.300 0.101 0.000 1.023 193 V CB 1.593 33.502 31.823 0.143 0.000 1.059 193 V HN 0.826 nan 8.190 nan 0.000 0.435 194 I N 2.199 122.816 120.570 0.078 0.000 2.382 194 I HA 0.560 4.730 4.170 0.000 0.000 0.286 194 I C -0.445 175.736 176.117 0.107 0.000 1.002 194 I CA -0.952 60.406 61.300 0.095 0.000 1.135 194 I CB 1.853 39.957 38.000 0.172 0.000 1.288 194 I HN 0.465 nan 8.210 nan 0.000 0.448 195 V N 8.495 128.498 119.914 0.149 0.000 2.465 195 V HA 0.294 4.414 4.120 0.000 0.000 0.279 195 V C -1.836 174.329 176.094 0.118 0.000 1.045 195 V CA -1.662 60.699 62.300 0.101 0.000 0.938 195 V CB 1.130 33.001 31.823 0.079 0.000 0.986 195 V HN 0.582 nan 8.190 nan 0.000 0.467 196 P HA 0.055 nan 4.420 nan 0.000 0.269 196 P C 0.671 178.023 177.300 0.087 0.000 1.209 196 P CA -0.167 62.982 63.100 0.082 0.000 0.776 196 P CB 0.996 32.725 31.700 0.049 0.000 0.876 197 R N 2.815 123.360 120.500 0.075 0.000 2.113 197 R HA -0.214 4.126 4.340 0.000 0.000 0.244 197 R C 1.833 178.167 176.300 0.056 0.000 1.142 197 R CA 2.098 58.233 56.100 0.059 0.000 0.953 197 R CB -0.263 30.064 30.300 0.045 0.000 0.860 197 R HN 0.438 nan 8.270 nan 0.000 0.438 198 K N -1.040 119.394 120.400 0.057 0.000 2.211 198 K HA -0.057 4.263 4.320 0.000 0.000 0.203 198 K C 2.026 178.662 176.600 0.061 0.000 1.050 198 K CA 1.116 57.433 56.287 0.051 0.000 0.945 198 K CB -0.122 32.409 32.500 0.051 0.000 0.732 198 K HN 0.407 nan 8.250 nan 0.000 0.451 199 G N 1.008 109.874 108.800 0.110 0.000 2.403 199 G HA2 -0.172 3.788 3.960 0.000 0.000 0.216 199 G HA3 -0.172 3.788 3.960 0.000 0.000 0.216 199 G C 1.572 176.490 174.900 0.030 0.000 1.154 199 G CA 0.353 45.571 45.100 0.197 0.000 0.784 199 G HN 0.061 nan 8.290 nan 0.000 0.538 200 V N 1.728 121.673 119.914 0.052 0.000 2.295 200 V HA -0.155 3.965 4.120 0.000 0.000 0.246 200 V C 2.805 178.882 176.094 -0.029 0.000 1.049 200 V CA 1.128 63.461 62.300 0.054 0.000 1.024 200 V CB -0.344 31.544 31.823 0.108 0.000 0.648 200 V HN 0.271 nan 8.190 nan 0.000 0.447 201 I N 0.098 120.647 120.570 -0.035 0.000 2.208 201 I HA -0.219 3.951 4.170 0.000 0.000 0.245 201 I C 2.594 178.616 176.117 -0.158 0.000 1.097 201 I CA 1.793 63.056 61.300 -0.063 0.000 1.363 201 I CB -1.118 36.862 38.000 -0.034 0.000 1.051 201 I HN 0.386 nan 8.210 nan 0.000 0.413 202 E N 1.140 121.179 120.200 -0.268 0.000 2.072 202 E HA -0.131 4.219 4.350 0.000 0.000 0.191 202 E C 2.325 178.551 176.600 -0.624 0.000 0.985 202 E CA 0.906 57.005 56.400 -0.501 0.000 0.801 202 E CB -0.350 28.887 29.700 -0.771 0.000 0.750 202 E HN 0.405 nan 8.360 nan 0.000 0.452 203 L N -0.403 120.464 121.223 -0.593 0.000 2.079 203 L HA -0.223 4.117 4.340 0.000 0.000 0.210 203 L C 2.407 179.152 176.870 -0.209 0.000 1.081 203 L CA 1.248 55.855 54.840 -0.388 0.000 0.752 203 L CB -0.370 41.578 42.059 -0.184 0.000 0.896 203 L HN 0.275 nan 8.230 nan 0.000 0.433 204 M N -0.371 119.136 119.600 -0.154 0.000 2.099 204 M HA -0.168 4.312 4.480 0.000 0.000 0.262 204 M C 2.337 178.569 176.300 -0.113 0.000 1.067 204 M CA 1.770 57.017 55.300 -0.088 0.000 1.124 204 M CB -0.365 32.204 32.600 -0.052 0.000 1.353 204 M HN -0.017 nan 8.290 nan 0.000 0.410 205 R N -0.285 120.119 120.500 -0.160 0.000 2.127 205 R HA -0.136 4.204 4.340 0.000 0.000 0.238 205 R C 2.061 178.249 176.300 -0.187 0.000 1.134 205 R CA 1.830 57.831 56.100 -0.164 0.000 0.975 205 R CB -0.681 29.506 30.300 -0.188 0.000 0.865 205 R HN 0.590 nan 8.270 nan 0.000 0.447 206 M N -0.208 119.261 119.600 -0.218 0.000 2.659 206 M HA 0.088 4.569 4.480 0.000 0.000 0.243 206 M C -0.405 175.828 176.300 -0.110 0.000 1.111 206 M CA 0.629 55.806 55.300 -0.205 0.000 1.070 206 M CB 0.183 32.666 32.600 -0.196 0.000 1.525 206 M HN -0.162 nan 8.290 nan 0.000 0.517 207 L N 3.184 124.359 121.223 -0.080 0.000 2.367 207 L HA 0.155 4.495 4.340 0.000 0.000 0.275 207 L C 0.410 177.265 176.870 -0.025 0.000 1.129 207 L CA 0.577 55.399 54.840 -0.030 0.000 0.839 207 L CB 0.990 43.039 42.059 -0.017 0.000 1.133 207 L HN 0.399 nan 8.230 nan 0.000 0.453 208 D N -0.140 120.262 120.400 0.004 0.000 2.395 208 D HA 0.192 4.833 4.640 0.000 0.000 0.213 208 D C 1.137 177.447 176.300 0.018 0.000 1.110 208 D CA 0.338 54.346 54.000 0.013 0.000 0.835 208 D CB 0.209 41.035 40.800 0.043 0.000 0.965 208 D HN 0.651 nan 8.370 nan 0.000 0.505 209 G N -0.749 108.061 108.800 0.016 0.000 2.203 209 G HA2 -0.106 3.854 3.960 0.000 0.000 0.263 209 G HA3 -0.106 3.854 3.960 0.000 0.000 0.263 209 G C 0.563 175.476 174.900 0.022 0.000 1.012 209 G CA 0.210 45.320 45.100 0.017 0.000 0.749 209 G HN 0.845 nan 8.290 nan 0.000 0.512 210 G N -1.626 107.191 108.800 0.028 0.000 3.175 210 G HA2 0.567 4.527 3.960 0.000 0.000 0.255 210 G HA3 0.567 4.527 3.960 0.000 0.000 0.255 210 G C 0.100 175.018 174.900 0.029 0.000 1.352 210 G CA 0.280 45.397 45.100 0.028 0.000 1.037 210 G HN -0.005 nan 8.290 nan 0.000 0.556 211 D N 0.008 120.425 120.400 0.027 0.000 2.340 211 D HA 0.053 4.693 4.640 0.000 0.000 0.220 211 D C 0.455 176.772 176.300 0.029 0.000 1.039 211 D CA -0.093 53.923 54.000 0.026 0.000 0.866 211 D CB 0.037 40.849 40.800 0.021 0.000 0.913 211 D HN 0.091 nan 8.370 nan 0.000 0.523 212 N N 2.838 121.558 118.700 0.034 0.000 2.359 212 N HA -0.001 4.739 4.740 0.000 0.000 0.261 212 N C -2.253 173.281 175.510 0.040 0.000 1.267 212 N CA -0.287 52.785 53.050 0.037 0.000 0.864 212 N CB 0.605 39.122 38.487 0.051 0.000 1.063 212 N HN 0.130 nan 8.380 nan 0.000 0.474 213 P HA 0.066 nan 4.420 nan 0.000 0.274 213 P C -0.505 176.824 177.300 0.049 0.000 1.237 213 P CA -0.552 62.571 63.100 0.038 0.000 0.793 213 P CB 0.885 32.600 31.700 0.026 0.000 0.977 214 L N 2.713 123.970 121.223 0.056 0.000 2.276 214 L HA 0.474 4.814 4.340 0.000 0.000 0.286 214 L C -0.036 176.857 176.870 0.038 0.000 1.024 214 L CA -0.728 54.150 54.840 0.062 0.000 0.826 214 L CB 0.409 42.509 42.059 0.068 0.000 1.211 214 L HN 0.211 nan 8.230 nan 0.000 0.422 215 R N 4.011 124.536 120.500 0.042 0.000 2.229 215 R HA 0.665 5.005 4.340 0.000 0.000 0.328 215 R C -1.579 174.728 176.300 0.012 0.000 1.009 215 R CA -0.350 55.738 56.100 -0.021 0.000 0.864 215 R CB 0.940 31.176 30.300 -0.106 0.000 1.085 215 R HN 0.484 nan 8.270 nan 0.000 0.453 216 V N 5.375 125.132 119.914 -0.262 0.000 2.513 216 V HA 0.456 4.576 4.120 0.000 0.000 0.299 216 V C -0.353 175.515 176.094 -0.377 0.000 1.035 216 V CA -0.675 61.375 62.300 -0.416 0.000 0.889 216 V CB 1.807 33.041 31.823 -0.981 0.000 0.988 216 V HN 0.725 nan 8.190 nan 0.000 0.440 217 Q N 4.154 123.885 119.800 -0.115 0.000 2.304 217 Q HA 0.664 5.004 4.340 0.000 0.000 0.270 217 Q C -1.398 174.669 176.000 0.112 0.000 1.035 217 Q CA -0.404 55.412 55.803 0.022 0.000 0.781 217 Q CB 2.989 31.821 28.738 0.157 0.000 1.261 217 Q HN 0.644 nan 8.270 nan 0.000 0.444 218 I N 1.394 122.010 120.570 0.077 0.000 2.465 218 I HA 0.622 4.792 4.170 0.000 0.000 0.291 218 I C 0.250 176.446 176.117 0.131 0.000 1.014 218 I CA -0.641 60.689 61.300 0.051 0.000 1.093 218 I CB 1.974 39.951 38.000 -0.039 0.000 1.267 218 I HN 0.667 nan 8.210 nan 0.000 0.431 219 G N 1.957 110.842 108.800 0.142 0.000 2.932 219 G HA2 0.363 4.323 3.960 0.000 0.000 0.283 219 G HA3 0.363 4.323 3.960 0.000 0.000 0.283 219 G C 0.752 175.721 174.900 0.115 0.000 1.336 219 G CA 0.046 45.280 45.100 0.223 0.000 1.056 219 G HN 0.606 nan 8.290 nan 0.000 0.522 220 S N -0.813 114.967 115.700 0.133 0.000 2.382 220 S HA -0.123 4.348 4.470 0.000 0.000 0.228 220 S C 1.178 175.789 174.600 0.017 0.000 1.027 220 S CA 1.705 59.963 58.200 0.097 0.000 0.991 220 S CB -0.181 63.071 63.200 0.086 0.000 0.823 220 S HN 0.490 nan 8.310 nan 0.000 0.469 221 N N 1.087 119.748 118.700 -0.065 0.000 2.241 221 N HA 0.380 5.120 4.740 0.000 0.000 0.238 221 N C -1.191 174.123 175.510 -0.326 0.000 1.244 221 N CA -0.362 52.602 53.050 -0.144 0.000 0.880 221 N CB 0.689 39.111 38.487 -0.107 0.000 1.179 221 N HN 0.412 nan 8.380 nan 0.000 0.513 222 N N 0.061 118.452 118.700 -0.514 0.000 2.610 222 N HA 0.529 5.269 4.740 0.000 0.000 0.264 222 N C -1.879 173.191 175.510 -0.733 0.000 1.348 222 N CA -0.687 51.852 53.050 -0.852 0.000 0.819 222 N CB 2.337 39.738 38.487 -1.810 0.000 1.521 222 N HN -0.052 nan 8.380 nan 0.000 0.497 223 I N -0.082 120.130 120.570 -0.596 0.000 2.619 223 I HA 0.545 4.715 4.170 0.000 0.000 0.292 223 I C -1.416 174.542 176.117 -0.265 0.000 1.100 223 I CA -0.679 60.424 61.300 -0.328 0.000 1.043 223 I CB 1.650 39.508 38.000 -0.236 0.000 1.239 223 I HN 0.505 nan 8.210 nan 0.000 0.420 224 R N 5.857 126.329 120.500 -0.047 0.000 2.621 224 R HA 0.875 5.215 4.340 0.000 0.000 0.292 224 R C -1.904 174.350 176.300 -0.076 0.000 0.969 224 R CA -0.564 55.511 56.100 -0.040 0.000 0.887 224 R CB 2.047 32.458 30.300 0.184 0.000 1.180 224 R HN 0.699 nan 8.270 nan 0.000 0.450 225 A N 3.287 126.044 122.820 -0.104 0.000 2.359 225 A HA 0.534 4.854 4.320 0.000 0.000 0.303 225 A C -1.717 175.818 177.584 -0.082 0.000 1.066 225 A CA -0.747 51.283 52.037 -0.013 0.000 0.730 225 A CB 0.999 20.050 19.000 0.085 0.000 1.211 225 A HN 0.875 nan 8.150 nan 0.000 0.439 226 H N 0.351 119.448 119.070 0.045 0.000 2.539 226 H HA 0.628 5.185 4.556 0.001 0.000 0.332 226 H C -0.802 174.560 175.328 0.057 0.000 1.031 226 H CA -0.763 55.320 56.048 0.058 0.000 1.206 226 H CB 1.681 31.453 29.762 0.018 0.000 1.446 226 H HN 0.331 nan 8.280 nan 0.000 0.496 227 V N 2.907 122.945 119.914 0.208 0.000 2.569 227 V HA 0.560 4.681 4.120 0.000 0.000 0.301 227 V C 1.009 177.210 176.094 0.178 0.000 1.044 227 V CA 0.010 62.408 62.300 0.163 0.000 0.874 227 V CB 1.226 33.135 31.823 0.143 0.000 1.002 227 V HN 1.175 nan 8.190 nan 0.000 0.424 228 G N 4.575 113.438 108.800 0.105 0.000 2.651 228 G HA2 -0.266 3.694 3.960 0.000 0.000 0.315 228 G HA3 -0.266 3.694 3.960 0.000 0.000 0.315 228 G C 0.259 175.144 174.900 -0.026 0.000 1.258 228 G CA 0.730 45.859 45.100 0.049 0.000 1.002 228 G HN 0.690 nan 8.290 nan 0.000 0.551 229 D N 0.968 121.253 120.400 -0.191 0.000 2.491 229 D HA 0.409 5.049 4.640 0.000 0.000 0.228 229 D C -0.264 175.703 176.300 -0.555 0.000 1.183 229 D CA 0.375 54.158 54.000 -0.362 0.000 0.827 229 D CB -0.016 40.506 40.800 -0.463 0.000 0.989 229 D HN 0.115 nan 8.370 nan 0.000 0.494 230 F N 0.502 120.471 119.950 0.031 0.000 2.540 230 F HA 0.492 5.021 4.527 0.004 0.000 0.317 230 F C 0.226 176.052 175.800 0.044 0.000 1.104 230 F CA -0.904 57.116 58.000 0.034 0.000 0.913 230 F CB 1.930 40.947 39.000 0.028 0.000 1.170 230 F HN -0.273 nan 8.300 nan 0.000 0.450 231 I N 3.837 124.539 120.570 0.220 0.000 2.468 231 I HA 0.269 4.440 4.170 0.000 0.000 0.285 231 I C -1.364 174.813 176.117 0.100 0.000 1.039 231 I CA -0.672 60.665 61.300 0.063 0.000 1.074 231 I CB 1.829 39.822 38.000 -0.012 0.000 1.228 231 I HN 0.410 nan 8.210 nan 0.000 0.436 232 F N 5.932 125.827 119.950 -0.090 0.000 2.436 232 F HA 0.657 5.185 4.527 0.003 0.000 0.340 232 F C -0.427 175.316 175.800 -0.094 0.000 1.113 232 F CA -0.081 57.877 58.000 -0.070 0.000 1.022 232 F CB 1.610 40.567 39.000 -0.071 0.000 1.128 232 F HN 0.280 nan 8.300 nan 0.000 0.466 233 T N 4.347 118.330 114.554 -0.952 0.000 2.881 233 T HA 0.497 4.848 4.350 0.000 0.000 0.290 233 T C -1.206 172.893 174.700 -1.002 0.000 1.000 233 T CA -0.742 60.903 62.100 -0.758 0.000 0.978 233 T CB 1.479 70.188 68.868 -0.265 0.000 0.997 233 T HN 0.620 nan 8.240 nan 0.000 0.443 234 S N 2.051 117.274 115.700 -0.795 0.000 2.548 234 S HA 0.588 5.058 4.470 0.000 0.000 0.286 234 S C -0.739 173.627 174.600 -0.390 0.000 1.098 234 S CA -0.916 56.969 58.200 -0.525 0.000 0.930 234 S CB 1.002 64.013 63.200 -0.316 0.000 1.070 234 S HN 0.565 nan 8.310 nan 0.000 0.480 235 K N 2.115 122.348 120.400 -0.279 0.000 2.168 235 K HA 0.438 4.758 4.320 0.000 0.000 0.258 235 K C -0.468 176.025 176.600 -0.180 0.000 1.010 235 K CA -0.312 55.825 56.287 -0.249 0.000 0.929 235 K CB 0.447 32.843 32.500 -0.173 0.000 0.998 235 K HN 0.506 nan 8.250 nan 0.000 0.479 236 L N 0.951 122.080 121.223 -0.157 0.000 2.400 236 L HA 0.389 4.730 4.340 0.000 0.000 0.264 236 L C -0.413 176.443 176.870 -0.024 0.000 1.061 236 L CA -1.228 53.565 54.840 -0.079 0.000 0.799 236 L CB 1.515 43.531 42.059 -0.072 0.000 1.240 236 L HN 0.249 nan 8.230 nan 0.000 0.461 237 V N 0.428 120.364 119.914 0.037 0.000 2.394 237 V HA 0.195 4.315 4.120 0.000 0.000 0.282 237 V C -0.213 175.948 176.094 0.113 0.000 1.031 237 V CA -0.799 61.552 62.300 0.085 0.000 0.881 237 V CB 1.313 33.227 31.823 0.152 0.000 0.982 237 V HN 0.599 nan 8.190 nan 0.000 0.451 238 D N 3.091 123.556 120.400 0.108 0.000 2.341 238 D HA 0.581 5.221 4.640 0.000 0.000 0.245 238 D C 0.435 176.848 176.300 0.188 0.000 1.106 238 D CA 0.951 55.018 54.000 0.111 0.000 0.905 238 D CB 1.892 42.744 40.800 0.086 0.000 1.202 238 D HN 0.933 nan 8.370 nan 0.000 0.426 239 G N 0.886 109.760 108.800 0.123 0.000 2.333 239 G HA2 0.033 3.993 3.960 0.000 0.000 0.330 239 G HA3 0.033 3.993 3.960 0.000 0.000 0.330 239 G C -1.186 173.630 174.900 -0.140 0.000 1.465 239 G CA -1.051 44.098 45.100 0.081 0.000 0.996 239 G HN 0.393 nan 8.290 nan 0.000 0.655 240 R N 0.252 120.521 120.500 -0.385 0.000 2.247 240 R HA 0.394 4.734 4.340 0.000 0.000 0.329 240 R C -0.333 175.624 176.300 -0.571 0.000 1.014 240 R CA -0.550 55.352 56.100 -0.329 0.000 0.907 240 R CB 0.919 31.088 30.300 -0.218 0.000 1.146 240 R HN 0.399 nan 8.270 nan 0.000 0.499 241 F N 5.146 124.826 119.950 -0.450 0.000 2.518 241 F HA 0.138 4.664 4.527 -0.001 0.000 0.359 241 F C -1.181 174.489 175.800 -0.216 0.000 1.118 241 F CA -1.328 56.462 58.000 -0.350 0.000 1.287 241 F CB 0.552 39.469 39.000 -0.138 0.000 1.132 241 F HN 0.390 nan 8.300 nan 0.000 0.587 242 P HA -0.028 nan 4.420 nan 0.000 0.269 242 P C -1.125 176.223 177.300 0.080 0.000 1.209 242 P CA -0.235 62.786 63.100 -0.132 0.000 0.776 242 P CB 0.621 32.197 31.700 -0.207 0.000 0.876 243 D N 1.696 122.112 120.400 0.027 0.000 2.325 243 D HA -0.023 4.618 4.640 0.000 0.000 0.251 243 D C 1.152 177.462 176.300 0.017 0.000 1.196 243 D CA -0.334 53.683 54.000 0.028 0.000 0.866 243 D CB 0.230 40.993 40.800 -0.061 0.000 1.101 243 D HN 0.365 nan 8.370 nan 0.000 0.476 244 Y N 4.207 124.519 120.300 0.020 0.000 2.274 244 Y HA -0.106 4.444 4.550 0.001 0.000 0.290 244 Y C 1.825 177.713 175.900 -0.020 0.000 1.145 244 Y CA 0.946 59.044 58.100 -0.004 0.000 1.203 244 Y CB -0.363 38.083 38.460 -0.023 0.000 0.984 244 Y HN 0.272 nan 8.280 nan 0.000 0.533 245 R N 0.312 120.270 120.500 -0.903 0.000 2.105 245 R HA -0.098 4.242 4.340 0.000 0.000 0.239 245 R C 1.947 178.083 176.300 -0.274 0.000 1.135 245 R CA 1.589 57.278 56.100 -0.685 0.000 0.967 245 R CB -0.258 29.677 30.300 -0.608 0.000 0.861 245 R HN 0.242 nan 8.270 nan 0.000 0.442 246 R N 0.099 120.487 120.500 -0.188 0.000 2.246 246 R HA 0.074 4.414 4.340 0.000 0.000 0.199 246 R C 1.946 178.212 176.300 -0.056 0.000 0.984 246 R CA 0.510 56.550 56.100 -0.100 0.000 1.015 246 R CB -0.162 30.090 30.300 -0.081 0.000 0.930 246 R HN 0.149 nan 8.270 nan 0.000 0.475 247 V N 1.180 121.070 119.914 -0.040 0.000 2.649 247 V HA 0.021 4.141 4.120 0.000 0.000 0.248 247 V C 1.341 177.444 176.094 0.015 0.000 1.054 247 V CA 0.409 62.708 62.300 -0.001 0.000 1.073 247 V CB -0.276 31.561 31.823 0.024 0.000 0.699 247 V HN 0.098 nan 8.190 nan 0.000 0.463 248 L N 3.496 124.727 121.223 0.014 0.000 2.540 248 L HA 0.135 4.476 4.340 0.000 0.000 0.276 248 L C -1.739 175.145 176.870 0.023 0.000 1.212 248 L CA -1.200 53.658 54.840 0.030 0.000 0.893 248 L CB -0.245 41.832 42.059 0.030 0.000 1.138 248 L HN 0.152 nan 8.230 nan 0.000 0.491 249 P HA 0.012 nan 4.420 nan 0.000 0.266 249 P C -0.278 177.045 177.300 0.038 0.000 1.195 249 P CA -0.065 63.062 63.100 0.045 0.000 0.768 249 P CB 0.930 32.669 31.700 0.066 0.000 0.838 250 K N 1.717 122.135 120.400 0.031 0.000 2.031 250 K HA -0.001 4.320 4.320 0.000 0.000 0.205 250 K C 0.661 177.286 176.600 0.041 0.000 1.049 250 K CA 1.133 57.436 56.287 0.026 0.000 0.939 250 K CB -0.031 32.477 32.500 0.015 0.000 0.717 250 K HN 0.476 nan 8.250 nan 0.000 0.438 251 N N 1.556 120.286 118.700 0.050 0.000 2.818 251 N HA 0.124 4.864 4.740 0.000 0.000 0.301 251 N C -2.632 172.932 175.510 0.089 0.000 1.821 251 N CA -0.894 52.192 53.050 0.060 0.000 0.930 251 N CB 1.205 39.717 38.487 0.042 0.000 1.263 251 N HN 0.107 nan 8.380 nan 0.000 0.487 252 P HA 0.219 nan 4.420 nan 0.000 0.225 252 P C -0.215 177.252 177.300 0.278 0.000 1.813 252 P CA -0.152 63.054 63.100 0.177 0.000 1.013 252 P CB 0.483 32.273 31.700 0.151 0.000 1.961 253 D N 0.907 121.401 120.400 0.157 0.000 2.144 253 D HA -0.091 4.549 4.640 0.000 0.000 0.200 253 D C 0.534 176.830 176.300 -0.006 0.000 0.978 253 D CA 1.310 55.329 54.000 0.032 0.000 0.833 253 D CB -0.078 40.723 40.800 0.001 0.000 0.961 253 D HN 0.374 nan 8.370 nan 0.000 0.470 254 K N 1.199 121.712 120.400 0.188 0.000 2.315 254 K HA 0.178 4.498 4.320 0.000 0.000 0.291 254 K C -0.304 176.607 176.600 0.518 0.000 1.074 254 K CA 0.090 56.554 56.287 0.296 0.000 0.936 254 K CB 0.310 33.046 32.500 0.394 0.000 1.049 254 K HN 0.302 nan 8.250 nan 0.000 0.471 255 H N 2.631 121.842 119.070 0.236 0.000 2.476 255 H HA 0.315 4.871 4.556 0.001 0.000 0.328 255 H C -0.754 174.769 175.328 0.325 0.000 1.073 255 H CA -0.973 55.205 56.048 0.216 0.000 1.229 255 H CB 1.683 31.519 29.762 0.122 0.000 1.432 255 H HN 0.331 nan 8.280 nan 0.000 0.477 256 L N 2.929 124.369 121.223 0.361 0.000 2.365 256 L HA 0.413 4.753 4.340 0.000 0.000 0.273 256 L C -0.828 176.140 176.870 0.164 0.000 1.000 256 L CA -0.574 54.438 54.840 0.287 0.000 0.819 256 L CB 1.901 44.027 42.059 0.111 0.000 1.284 256 L HN 0.660 nan 8.230 nan 0.000 0.418 257 E N 4.097 124.385 120.200 0.147 0.000 2.210 257 E HA 0.780 5.130 4.350 0.000 0.000 0.266 257 E C -1.679 174.969 176.600 0.079 0.000 0.883 257 E CA -0.638 55.821 56.400 0.098 0.000 0.761 257 E CB 2.075 31.829 29.700 0.092 0.000 1.156 257 E HN 0.799 nan 8.360 nan 0.000 0.412 258 A N 2.519 125.375 122.820 0.060 0.000 2.602 258 A HA 0.712 5.032 4.320 0.000 0.000 0.290 258 A C -0.361 177.245 177.584 0.037 0.000 1.114 258 A CA -0.297 51.768 52.037 0.047 0.000 0.683 258 A CB 1.296 20.321 19.000 0.043 0.000 1.281 258 A HN 0.622 nan 8.150 nan 0.000 0.416 259 G N -0.629 108.188 108.800 0.027 0.000 2.343 259 G HA2 0.348 4.308 3.960 0.000 0.000 0.254 259 G HA3 0.348 4.308 3.960 0.000 0.000 0.254 259 G C 1.031 175.944 174.900 0.023 0.000 1.277 259 G CA 0.472 45.585 45.100 0.021 0.000 0.909 259 G HN 1.310 nan 8.290 nan 0.000 0.502 260 C N 2.049 121.361 119.300 0.019 0.000 2.413 260 C HA -0.116 4.345 4.460 0.000 0.000 0.276 260 C C 2.350 177.350 174.990 0.016 0.000 1.236 260 C CA 1.764 60.791 59.018 0.015 0.000 1.735 260 C CB -0.661 27.079 27.740 -0.001 0.000 2.031 260 C HN 0.919 nan 8.230 nan 0.000 0.474 261 D N -0.396 120.009 120.400 0.008 0.000 2.097 261 D HA -0.068 4.573 4.640 0.000 0.000 0.197 261 D C 2.192 178.498 176.300 0.010 0.000 0.984 261 D CA 1.086 55.090 54.000 0.006 0.000 0.826 261 D CB -0.194 40.606 40.800 -0.000 0.000 0.973 261 D HN 0.514 nan 8.370 nan 0.000 0.460 262 L N -0.081 121.146 121.223 0.006 0.000 2.042 262 L HA -0.163 4.177 4.340 0.000 0.000 0.210 262 L C 2.318 179.183 176.870 -0.009 0.000 1.076 262 L CA 0.536 55.373 54.840 -0.005 0.000 0.749 262 L CB -0.365 41.690 42.059 -0.008 0.000 0.893 262 L HN 0.208 nan 8.230 nan 0.000 0.432 263 L N 0.254 121.485 121.223 0.014 0.000 2.017 263 L HA -0.237 4.103 4.340 0.000 0.000 0.208 263 L C 2.598 179.551 176.870 0.138 0.000 1.073 263 L CA 1.831 56.693 54.840 0.036 0.000 0.745 263 L CB -0.582 41.544 42.059 0.111 0.000 0.894 263 L HN 0.160 nan 8.230 nan 0.000 0.432 264 K N -1.379 119.101 120.400 0.133 0.000 2.026 264 K HA -0.217 4.103 4.320 0.000 0.000 0.208 264 K C 2.037 178.700 176.600 0.105 0.000 1.048 264 K CA 1.512 57.881 56.287 0.137 0.000 0.929 264 K CB -0.101 32.424 32.500 0.041 0.000 0.713 264 K HN 0.327 nan 8.250 nan 0.000 0.439 265 Q N 0.112 119.938 119.800 0.044 0.000 2.170 265 Q HA -0.093 4.247 4.340 0.000 0.000 0.203 265 Q C 2.068 178.073 176.000 0.008 0.000 0.976 265 Q CA 1.568 57.383 55.803 0.021 0.000 0.858 265 Q CB -0.340 28.399 28.738 0.001 0.000 0.907 265 Q HN 0.473 nan 8.270 nan 0.000 0.433 266 A N -0.166 122.635 122.820 -0.033 0.000 1.897 266 A HA -0.108 4.212 4.320 0.000 0.000 0.215 266 A C 1.862 179.386 177.584 -0.100 0.000 1.181 266 A CA 0.884 52.856 52.037 -0.109 0.000 0.620 266 A CB -0.657 18.212 19.000 -0.218 0.000 0.821 266 A HN 0.240 nan 8.150 nan 0.000 0.443 267 F N 0.320 120.266 119.950 -0.008 0.000 2.186 267 F HA -0.060 4.467 4.527 -0.000 0.000 0.299 267 F C 2.752 178.545 175.800 -0.012 0.000 1.090 267 F CA 0.675 58.671 58.000 -0.007 0.000 1.307 267 F CB -0.591 38.397 39.000 -0.020 0.000 1.019 267 F HN 0.262 nan 8.300 nan 0.000 0.489 268 A N -0.037 122.885 122.820 0.170 0.000 1.902 268 A HA -0.169 4.151 4.320 0.000 0.000 0.217 268 A C 2.384 180.001 177.584 0.055 0.000 1.181 268 A CA 1.480 53.568 52.037 0.085 0.000 0.623 268 A CB -0.550 18.479 19.000 0.048 0.000 0.818 268 A HN 0.281 nan 8.150 nan 0.000 0.443 269 R N -0.701 119.822 120.500 0.038 0.000 2.062 269 R HA -0.035 4.305 4.340 0.000 0.000 0.231 269 R C 2.549 178.865 176.300 0.027 0.000 1.136 269 R CA 1.161 57.272 56.100 0.019 0.000 0.948 269 R CB -0.510 29.791 30.300 0.000 0.000 0.845 269 R HN 0.492 nan 8.270 nan 0.000 0.430 270 A N 1.415 124.255 122.820 0.033 0.000 1.940 270 A HA -0.178 4.142 4.320 0.000 0.000 0.219 270 A C 2.364 179.989 177.584 0.067 0.000 1.176 270 A CA 1.826 53.891 52.037 0.046 0.000 0.631 270 A CB -0.661 18.370 19.000 0.053 0.000 0.814 270 A HN 0.430 nan 8.150 nan 0.000 0.446 271 A N -0.024 122.847 122.820 0.085 0.000 1.978 271 A HA -0.120 4.200 4.320 0.000 0.000 0.220 271 A C 2.033 179.639 177.584 0.036 0.000 1.170 271 A CA 1.499 53.575 52.037 0.066 0.000 0.636 271 A CB -0.684 18.351 19.000 0.059 0.000 0.810 271 A HN 0.547 nan 8.150 nan 0.000 0.448 272 I N -0.680 119.907 120.570 0.029 0.000 2.248 272 I HA -0.239 3.931 4.170 0.000 0.000 0.248 272 I C 1.377 177.504 176.117 0.017 0.000 1.107 272 I CA 1.162 62.472 61.300 0.017 0.000 1.373 272 I CB -0.194 37.813 38.000 0.012 0.000 1.055 272 I HN 0.239 nan 8.210 nan 0.000 0.418 273 L N 0.504 121.741 121.223 0.023 0.000 2.791 273 L HA 0.171 4.511 4.340 0.000 0.000 0.239 273 L C 0.850 177.739 176.870 0.032 0.000 1.203 273 L CA -0.368 54.486 54.840 0.023 0.000 1.002 273 L CB -0.341 41.730 42.059 0.020 0.000 1.295 273 L HN 0.215 nan 8.230 nan 0.000 0.504 274 S N -1.742 113.979 115.700 0.036 0.000 2.687 274 S HA 0.228 4.698 4.470 0.000 0.000 0.283 274 S C 0.225 174.851 174.600 0.043 0.000 1.170 274 S CA -0.765 57.462 58.200 0.045 0.000 1.008 274 S CB 1.455 64.686 63.200 0.051 0.000 1.026 274 S HN 0.217 nan 8.310 nan 0.000 0.541 275 N N 1.200 119.940 118.700 0.067 0.000 2.365 275 N HA -0.062 4.678 4.740 0.000 0.000 0.265 275 N C 0.756 176.289 175.510 0.039 0.000 1.288 275 N CA 0.380 53.483 53.050 0.088 0.000 0.869 275 N CB 0.274 38.880 38.487 0.197 0.000 1.071 275 N HN 0.746 nan 8.380 nan 0.000 0.480 276 E N 2.984 123.187 120.200 0.004 0.000 2.333 276 E HA -0.183 4.168 4.350 0.000 0.000 0.198 276 E C 0.921 177.460 176.600 -0.102 0.000 1.007 276 E CA 1.047 57.423 56.400 -0.040 0.000 0.845 276 E CB 0.349 30.027 29.700 -0.036 0.000 0.766 276 E HN 0.652 nan 8.360 nan 0.000 0.507 277 K N -0.107 120.205 120.400 -0.146 0.000 2.108 277 K HA 0.047 4.367 4.320 0.000 0.000 0.204 277 K C 1.514 177.797 176.600 -0.528 0.000 1.036 277 K CA 0.821 56.868 56.287 -0.401 0.000 0.965 277 K CB -0.017 32.120 32.500 -0.605 0.000 0.804 277 K HN 0.036 nan 8.250 nan 0.000 0.454 278 F N 1.127 121.042 119.950 -0.059 0.000 2.754 278 F HA 0.237 4.766 4.527 0.003 0.000 0.297 278 F C 0.061 175.801 175.800 -0.100 0.000 1.122 278 F CA -0.316 57.636 58.000 -0.080 0.000 1.400 278 F CB -0.016 38.950 39.000 -0.058 0.000 1.117 278 F HN -0.146 nan 8.300 nan 0.000 0.587 279 R N 0.772 121.302 120.500 0.049 0.000 3.301 279 R HA -0.175 4.165 4.340 0.000 0.000 0.249 279 R C 0.449 176.763 176.300 0.023 0.000 0.964 279 R CA 0.534 56.635 56.100 0.002 0.000 0.653 279 R CB -2.424 27.827 30.300 -0.082 0.000 1.043 279 R HN 0.398 nan 8.270 nan 0.000 0.454 280 G N 0.347 109.190 108.800 0.072 0.000 2.356 280 G HA2 0.517 4.477 3.960 0.000 0.000 0.298 280 G HA3 0.517 4.477 3.960 0.000 0.000 0.298 280 G C 0.286 175.231 174.900 0.075 0.000 1.145 280 G CA -0.124 45.014 45.100 0.063 0.000 0.850 280 G HN 0.211 nan 8.290 nan 0.000 0.487 281 V N 0.169 120.146 119.914 0.106 0.000 3.001 281 V HA 0.818 4.938 4.120 0.000 0.000 0.314 281 V C -0.359 175.811 176.094 0.126 0.000 1.099 281 V CA -1.607 60.779 62.300 0.143 0.000 0.989 281 V CB 2.087 34.050 31.823 0.233 0.000 1.040 281 V HN 0.766 nan 8.190 nan 0.000 0.434 282 R N 1.585 122.156 120.500 0.118 0.000 2.562 282 R HA 0.787 5.127 4.340 0.000 0.000 0.298 282 R C -1.830 174.500 176.300 0.050 0.000 0.961 282 R CA -0.737 55.375 56.100 0.020 0.000 0.881 282 R CB 1.756 32.062 30.300 0.010 0.000 1.159 282 R HN 0.767 nan 8.270 nan 0.000 0.450 283 L N 4.162 125.345 121.223 -0.067 0.000 2.329 283 L HA 0.441 4.781 4.340 0.000 0.000 0.279 283 L C -1.223 175.497 176.870 -0.250 0.000 1.014 283 L CA -0.394 54.448 54.840 0.003 0.000 0.814 283 L CB 1.376 43.526 42.059 0.151 0.000 1.257 283 L HN 0.529 nan 8.230 nan 0.000 0.424 284 Y N 2.285 122.587 120.300 0.003 0.000 2.338 284 Y HA 0.546 5.096 4.550 -0.000 0.000 0.328 284 Y C -0.172 175.703 175.900 -0.042 0.000 0.965 284 Y CA -0.748 57.343 58.100 -0.015 0.000 1.208 284 Y CB 1.990 40.444 38.460 -0.011 0.000 1.132 284 Y HN 0.278 nan 8.280 nan 0.000 0.469 285 V N 4.780 124.701 119.914 0.011 0.000 2.427 285 V HA 0.804 4.924 4.120 0.000 0.000 0.286 285 V C -0.424 175.670 176.094 0.001 0.000 1.034 285 V CA -0.083 62.146 62.300 -0.119 0.000 0.893 285 V CB 1.041 32.609 31.823 -0.426 0.000 0.982 285 V HN 0.853 nan 8.190 nan 0.000 0.452 286 S N 3.632 119.376 115.700 0.073 0.000 2.720 286 S HA 0.587 5.057 4.470 0.000 0.000 0.287 286 S C -0.546 174.235 174.600 0.301 0.000 1.168 286 S CA -0.881 57.437 58.200 0.196 0.000 0.832 286 S CB 1.299 64.573 63.200 0.125 0.000 1.166 286 S HN 0.757 nan 8.310 nan 0.000 0.493 287 E N 1.155 121.496 120.200 0.234 0.000 2.729 287 E HA 0.040 4.391 4.350 0.000 0.000 0.246 287 E C 0.089 176.788 176.600 0.165 0.000 0.984 287 E CA 1.132 57.644 56.400 0.186 0.000 0.951 287 E CB -1.067 28.686 29.700 0.087 0.000 0.914 287 E HN 0.671 nan 8.360 nan 0.000 0.509 288 N N 2.645 121.464 118.700 0.198 0.000 2.678 288 N HA -0.319 4.421 4.740 0.000 0.000 0.249 288 N C -0.637 174.937 175.510 0.107 0.000 1.119 288 N CA 0.824 53.960 53.050 0.143 0.000 0.718 288 N CB -0.395 38.142 38.487 0.085 0.000 1.060 288 N HN 0.612 nan 8.380 nan 0.000 0.552 289 Q N 0.424 120.291 119.800 0.111 0.000 2.340 289 Q HA 0.593 4.933 4.340 0.000 0.000 0.276 289 Q C -2.042 173.972 176.000 0.024 0.000 1.048 289 Q CA -0.809 55.028 55.803 0.055 0.000 0.832 289 Q CB 1.716 30.482 28.738 0.047 0.000 1.373 289 Q HN 0.188 nan 8.270 nan 0.000 0.409 290 L N 2.916 124.139 121.223 -0.001 0.000 2.362 290 L HA 0.619 4.959 4.340 0.000 0.000 0.275 290 L C -1.658 175.204 176.870 -0.014 0.000 0.998 290 L CA -0.124 54.705 54.840 -0.019 0.000 0.820 290 L CB 1.747 43.777 42.059 -0.048 0.000 1.270 290 L HN 0.590 nan 8.230 nan 0.000 0.415 291 K N 5.705 126.128 120.400 0.039 0.000 2.450 291 K HA 0.633 4.953 4.320 0.000 0.000 0.257 291 K C -1.585 175.080 176.600 0.107 0.000 0.953 291 K CA -0.405 55.913 56.287 0.051 0.000 0.844 291 K CB 0.911 33.446 32.500 0.058 0.000 1.103 291 K HN 0.700 nan 8.250 nan 0.000 0.429 292 I N 4.031 124.603 120.570 0.002 0.000 2.354 292 I HA 0.315 4.485 4.170 0.000 0.000 0.292 292 I C 0.077 176.230 176.117 0.059 0.000 0.989 292 I CA -0.636 60.671 61.300 0.013 0.000 1.188 292 I CB 1.875 39.748 38.000 -0.212 0.000 1.342 292 I HN 0.697 nan 8.210 nan 0.000 0.457 293 T N 2.527 117.164 114.554 0.139 0.000 2.901 293 T HA 0.940 5.290 4.350 0.000 0.000 0.293 293 T C -0.756 174.010 174.700 0.111 0.000 1.084 293 T CA -0.922 61.244 62.100 0.111 0.000 1.008 293 T CB 2.384 71.334 68.868 0.135 0.000 1.170 293 T HN 0.831 nan 8.240 nan 0.000 0.509 294 A N 1.820 124.687 122.820 0.078 0.000 2.577 294 A HA 0.773 5.094 4.320 0.000 0.000 0.297 294 A C -1.241 176.372 177.584 0.050 0.000 1.060 294 A CA -1.062 51.018 52.037 0.071 0.000 0.697 294 A CB 1.133 20.177 19.000 0.074 0.000 1.281 294 A HN 1.382 nan 8.150 nan 0.000 0.402 295 N N 0.469 119.196 118.700 0.045 0.000 2.525 295 N HA 0.764 5.505 4.740 0.000 0.000 0.270 295 N C -0.813 174.718 175.510 0.036 0.000 1.321 295 N CA -0.566 52.504 53.050 0.034 0.000 0.797 295 N CB 1.291 39.794 38.487 0.027 0.000 1.529 295 N HN 0.720 nan 8.380 nan 0.000 0.491 296 N N -1.424 117.295 118.700 0.031 0.000 3.038 296 N HA 0.579 5.319 4.740 0.000 0.000 0.307 296 N C -2.476 173.053 175.510 0.031 0.000 1.441 296 N CA -1.884 51.188 53.050 0.037 0.000 0.772 296 N CB 0.023 38.530 38.487 0.033 0.000 1.651 296 N HN 0.305 nan 8.380 nan 0.000 0.593 297 P HA -0.006 nan 4.420 nan 0.000 0.222 297 P C 0.451 177.763 177.300 0.020 0.000 1.147 297 P CA 1.006 64.124 63.100 0.030 0.000 0.790 297 P CB 0.260 31.983 31.700 0.038 0.000 0.780 298 E N -0.627 119.584 120.200 0.018 0.000 2.512 298 E HA -0.076 4.274 4.350 0.000 0.000 0.195 298 E C 0.328 176.934 176.600 0.010 0.000 1.083 298 E CA 0.197 56.605 56.400 0.012 0.000 0.873 298 E CB -0.206 29.500 29.700 0.010 0.000 0.897 298 E HN 0.031 nan 8.360 nan 0.000 0.514 299 Q N 0.459 120.266 119.800 0.012 0.000 2.494 299 Q HA -0.208 4.132 4.340 0.000 0.000 0.266 299 Q C -0.968 175.037 176.000 0.009 0.000 1.053 299 Q CA 0.885 56.693 55.803 0.009 0.000 1.029 299 Q CB -1.382 27.359 28.738 0.006 0.000 1.423 299 Q HN 0.331 nan 8.270 nan 0.000 0.516 300 E N 0.205 120.412 120.200 0.011 0.000 2.318 300 E HA 0.454 4.805 4.350 0.000 0.000 0.265 300 E C -0.187 176.420 176.600 0.012 0.000 1.069 300 E CA -0.386 56.019 56.400 0.009 0.000 0.893 300 E CB 1.141 30.847 29.700 0.009 0.000 1.076 300 E HN 0.293 nan 8.360 nan 0.000 0.414 301 E N 0.222 120.428 120.200 0.009 0.000 2.321 301 E HA 0.575 4.925 4.350 0.000 0.000 0.278 301 E C -2.000 174.604 176.600 0.008 0.000 0.902 301 E CA -0.698 55.708 56.400 0.010 0.000 0.758 301 E CB 1.566 31.269 29.700 0.005 0.000 1.213 301 E HN 0.504 nan 8.360 nan 0.000 0.426 302 A N 3.604 126.431 122.820 0.013 0.000 2.401 302 A HA 0.704 5.025 4.320 0.000 0.000 0.310 302 A C -1.158 176.428 177.584 0.005 0.000 1.075 302 A CA -0.576 51.466 52.037 0.008 0.000 0.746 302 A CB 1.741 20.750 19.000 0.014 0.000 1.277 302 A HN 0.643 nan 8.150 nan 0.000 0.425 303 E N 1.308 121.502 120.200 -0.010 0.000 2.291 303 E HA 0.418 4.769 4.350 0.000 0.000 0.276 303 E C -1.537 175.042 176.600 -0.035 0.000 0.896 303 E CA -0.433 55.955 56.400 -0.020 0.000 0.774 303 E CB 1.352 31.034 29.700 -0.031 0.000 1.227 303 E HN 0.578 nan 8.360 nan 0.000 0.413 304 E N 4.162 124.332 120.200 -0.050 0.000 2.222 304 E HA 0.476 4.826 4.350 0.000 0.000 0.267 304 E C -0.591 175.964 176.600 -0.076 0.000 0.884 304 E CA -0.697 55.658 56.400 -0.074 0.000 0.764 304 E CB 2.125 31.752 29.700 -0.121 0.000 1.169 304 E HN 0.511 nan 8.360 nan 0.000 0.413 305 I N 3.317 123.849 120.570 -0.064 0.000 2.465 305 I HA 0.426 4.596 4.170 0.000 0.000 0.291 305 I C -0.559 175.526 176.117 -0.053 0.000 1.014 305 I CA -0.682 60.587 61.300 -0.052 0.000 1.093 305 I CB 1.400 39.378 38.000 -0.037 0.000 1.267 305 I HN 0.193 nan 8.210 nan 0.000 0.431 306 L N 4.559 125.752 121.223 -0.050 0.000 2.422 306 L HA 0.494 4.834 4.340 0.000 0.000 0.264 306 L C -1.141 175.720 176.870 -0.015 0.000 0.984 306 L CA -0.967 53.849 54.840 -0.041 0.000 0.819 306 L CB 2.305 44.325 42.059 -0.064 0.000 1.330 306 L HN 0.424 nan 8.230 nan 0.000 0.410 307 D N 2.481 122.879 120.400 -0.003 0.000 2.277 307 D HA 0.441 5.081 4.640 0.000 0.000 0.249 307 D C -0.166 176.148 176.300 0.024 0.000 1.134 307 D CA 0.165 54.174 54.000 0.015 0.000 0.863 307 D CB 2.115 42.924 40.800 0.014 0.000 1.143 307 D HN 0.313 nan 8.370 nan 0.000 0.458 308 V N -0.207 119.733 119.914 0.044 0.000 3.156 308 V HA 0.666 4.786 4.120 0.000 0.000 0.310 308 V C -0.169 175.981 176.094 0.094 0.000 1.234 308 V CA -0.789 61.548 62.300 0.062 0.000 1.065 308 V CB 1.971 33.830 31.823 0.059 0.000 1.088 308 V HN 0.340 nan 8.190 nan 0.000 0.451 309 T N 2.475 117.098 114.554 0.115 0.000 2.770 309 T HA 0.679 5.030 4.350 0.000 0.000 0.297 309 T C -1.394 173.440 174.700 0.224 0.000 0.997 309 T CA 0.146 62.324 62.100 0.130 0.000 0.949 309 T CB -0.045 68.881 68.868 0.097 0.000 0.941 309 T HN 0.928 nan 8.240 nan 0.000 0.457 310 Y N 1.372 121.700 120.300 0.047 0.000 2.424 310 Y HA 0.408 4.959 4.550 0.001 0.000 0.323 310 Y C 0.080 176.005 175.900 0.042 0.000 1.174 310 Y CA -0.696 57.436 58.100 0.055 0.000 1.060 310 Y CB 1.541 40.039 38.460 0.062 0.000 1.314 310 Y HN 0.501 nan 8.280 nan 0.000 0.439 311 S N 2.263 117.575 115.700 -0.647 0.000 2.589 311 S HA 0.240 4.710 4.470 0.000 0.000 0.235 311 S C 0.902 175.117 174.600 -0.641 0.000 1.051 311 S CA 0.180 58.094 58.200 -0.477 0.000 0.978 311 S CB 0.497 63.552 63.200 -0.241 0.000 0.929 311 S HN 0.994 nan 8.310 nan 0.000 0.523 312 G N 1.851 109.967 108.800 -1.140 0.000 2.597 312 G HA2 0.446 4.406 3.960 0.000 0.000 0.283 312 G HA3 0.446 4.406 3.960 0.000 0.000 0.283 312 G C 0.159 174.934 174.900 -0.208 0.000 1.319 312 G CA 0.059 44.817 45.100 -0.570 0.000 1.054 312 G HN 0.533 nan 8.290 nan 0.000 0.583 313 A N -1.097 121.757 122.820 0.056 0.000 2.304 313 A HA 0.514 4.835 4.320 0.000 0.000 0.271 313 A C 0.451 178.192 177.584 0.262 0.000 1.091 313 A CA -0.399 51.715 52.037 0.127 0.000 0.812 313 A CB 0.317 19.367 19.000 0.083 0.000 1.056 313 A HN 0.667 nan 8.150 nan 0.000 0.489 314 E N 0.326 120.644 120.200 0.196 0.000 2.390 314 E HA 0.435 4.785 4.350 0.000 0.000 0.261 314 E C -0.098 176.572 176.600 0.116 0.000 1.076 314 E CA 0.218 56.724 56.400 0.177 0.000 0.905 314 E CB 0.700 30.482 29.700 0.136 0.000 0.984 314 E HN 0.705 nan 8.360 nan 0.000 0.427 315 M N -0.526 119.117 119.600 0.071 0.000 2.643 315 M HA 0.340 4.821 4.480 0.000 0.000 0.276 315 M C -2.049 174.210 176.300 -0.069 0.000 1.200 315 M CA -0.863 54.446 55.300 0.015 0.000 0.863 315 M CB 2.380 34.992 32.600 0.020 0.000 1.711 315 M HN 0.448 nan 8.290 nan 0.000 0.492 316 E N 2.308 122.419 120.200 -0.147 0.000 2.199 316 E HA 0.806 5.156 4.350 0.000 0.000 0.265 316 E C -1.654 174.765 176.600 -0.302 0.000 0.882 316 E CA -0.860 55.319 56.400 -0.367 0.000 0.759 316 E CB 3.063 32.480 29.700 -0.472 0.000 1.148 316 E HN 0.796 nan 8.360 nan 0.000 0.412 317 I N 1.579 121.945 120.570 -0.340 0.000 2.722 317 I HA 0.591 4.762 4.170 0.000 0.000 0.295 317 I C -0.702 175.151 176.117 -0.439 0.000 1.161 317 I CA -0.713 60.365 61.300 -0.370 0.000 1.032 317 I CB 2.030 39.816 38.000 -0.355 0.000 1.244 317 I HN 0.745 nan 8.210 nan 0.000 0.421 318 G N 5.095 113.594 108.800 -0.501 0.000 2.410 318 G HA2 0.717 4.678 3.960 0.000 0.000 0.330 318 G HA3 0.717 4.678 3.960 0.000 0.000 0.330 318 G C -1.611 172.945 174.900 -0.574 0.000 1.142 318 G CA -0.217 44.663 45.100 -0.367 0.000 0.902 318 G HN 0.394 nan 8.290 nan 0.000 0.491 319 F N -0.692 119.263 119.950 0.008 0.000 2.686 319 F HA 0.366 4.894 4.527 0.001 0.000 0.311 319 F C -0.170 175.617 175.800 -0.023 0.000 1.128 319 F CA -1.347 56.660 58.000 0.012 0.000 0.946 319 F CB 2.133 41.134 39.000 0.001 0.000 1.336 319 F HN 0.378 nan 8.300 nan 0.000 0.457 320 N N 1.416 120.230 118.700 0.190 0.000 2.406 320 N HA 0.076 4.816 4.740 0.000 0.000 0.251 320 N C 0.707 176.159 175.510 -0.097 0.000 1.069 320 N CA 0.231 53.220 53.050 -0.101 0.000 0.947 320 N CB 1.592 39.749 38.487 -0.549 0.000 1.111 320 N HN 0.634 nan 8.380 nan 0.000 0.497 321 V N 3.751 123.628 119.914 -0.063 0.000 2.720 321 V HA -0.185 3.935 4.120 0.000 0.000 0.256 321 V C 1.803 177.816 176.094 -0.135 0.000 1.082 321 V CA 1.927 64.173 62.300 -0.091 0.000 1.101 321 V CB -0.333 31.504 31.823 0.024 0.000 0.693 321 V HN 0.706 nan 8.190 nan 0.000 0.479 322 S N -0.698 114.913 115.700 -0.150 0.000 2.368 322 S HA -0.143 4.327 4.470 0.000 0.000 0.224 322 S C 1.741 176.345 174.600 0.006 0.000 1.029 322 S CA 1.656 59.794 58.200 -0.103 0.000 0.988 322 S CB -0.401 62.717 63.200 -0.137 0.000 0.838 322 S HN 0.739 nan 8.310 nan 0.000 0.462 323 Y N 1.535 121.803 120.300 -0.053 0.000 2.181 323 Y HA -0.055 4.494 4.550 -0.001 0.000 0.288 323 Y C 2.549 178.355 175.900 -0.157 0.000 1.146 323 Y CA -0.285 57.791 58.100 -0.040 0.000 1.164 323 Y CB -1.364 37.094 38.460 -0.003 0.000 0.982 323 Y HN 0.052 nan 8.280 nan 0.000 0.515 324 V N -0.016 119.824 119.914 -0.123 0.000 2.343 324 V HA -0.278 3.843 4.120 0.000 0.000 0.247 324 V C 2.432 178.305 176.094 -0.368 0.000 1.051 324 V CA 1.538 63.606 62.300 -0.386 0.000 1.036 324 V CB -0.905 30.467 31.823 -0.751 0.000 0.654 324 V HN 0.322 nan 8.190 nan 0.000 0.451 325 L N -0.263 120.787 121.223 -0.287 0.000 2.093 325 L HA -0.168 4.172 4.340 0.000 0.000 0.208 325 L C 2.390 179.101 176.870 -0.264 0.000 1.085 325 L CA 1.436 56.144 54.840 -0.220 0.000 0.755 325 L CB -0.741 41.241 42.059 -0.129 0.000 0.904 325 L HN 0.325 nan 8.230 nan 0.000 0.435 326 D N -0.284 119.957 120.400 -0.265 0.000 2.123 326 D HA -0.162 4.479 4.640 0.000 0.000 0.196 326 D C 2.311 178.071 176.300 -0.899 0.000 0.992 326 D CA 1.203 54.896 54.000 -0.511 0.000 0.833 326 D CB -0.209 40.425 40.800 -0.277 0.000 0.954 326 D HN 0.107 nan 8.370 nan 0.000 0.455 327 V N 1.041 120.602 119.914 -0.589 0.000 2.270 327 V HA -0.198 3.923 4.120 0.000 0.000 0.245 327 V C 2.677 178.440 176.094 -0.552 0.000 1.043 327 V CA 1.112 63.014 62.300 -0.664 0.000 1.014 327 V CB -0.504 31.038 31.823 -0.468 0.000 0.645 327 V HN 0.193 nan 8.190 nan 0.000 0.447 328 L N -0.001 120.999 121.223 -0.370 0.000 2.083 328 L HA -0.214 4.126 4.340 0.000 0.000 0.209 328 L C 2.241 178.974 176.870 -0.229 0.000 1.083 328 L CA 1.972 56.669 54.840 -0.239 0.000 0.752 328 L CB -0.838 41.134 42.059 -0.144 0.000 0.899 328 L HN 0.447 nan 8.230 nan 0.000 0.433 329 N N -0.343 118.188 118.700 -0.283 0.000 2.244 329 N HA -0.133 4.608 4.740 0.000 0.000 0.183 329 N C 1.895 177.251 175.510 -0.255 0.000 1.016 329 N CA 0.930 53.837 53.050 -0.240 0.000 0.866 329 N CB -0.044 38.293 38.487 -0.251 0.000 0.980 329 N HN 0.320 nan 8.380 nan 0.000 0.430 330 A N 0.844 123.430 122.820 -0.390 0.000 1.898 330 A HA 0.060 4.381 4.320 0.000 0.000 0.214 330 A C 1.097 178.600 177.584 -0.134 0.000 1.183 330 A CA 0.520 52.393 52.037 -0.275 0.000 0.622 330 A CB -0.310 18.472 19.000 -0.364 0.000 0.824 330 A HN 0.159 nan 8.150 nan 0.000 0.444 331 L N 1.392 122.505 121.223 -0.182 0.000 2.382 331 L HA 0.057 4.397 4.340 0.000 0.000 0.259 331 L C -0.186 176.651 176.870 -0.054 0.000 1.291 331 L CA -0.093 54.701 54.840 -0.076 0.000 1.176 331 L CB -0.174 41.829 42.059 -0.094 0.000 1.373 331 L HN 0.266 nan 8.230 nan 0.000 0.426 332 K N 1.799 122.179 120.400 -0.033 0.000 2.715 332 K HA 0.123 4.444 4.320 0.000 0.000 0.248 332 K C 0.102 176.698 176.600 -0.007 0.000 1.276 332 K CA -0.330 55.942 56.287 -0.025 0.000 1.209 332 K CB -0.385 32.104 32.500 -0.019 0.000 1.509 332 K HN 0.563 nan 8.250 nan 0.000 0.261 333 C N -2.539 116.758 119.300 -0.005 0.000 2.710 333 C HA 0.413 4.873 4.460 0.000 0.000 0.367 333 C C 1.828 176.822 174.990 0.006 0.000 1.315 333 C CA -0.915 58.107 59.018 0.006 0.000 1.764 333 C CB 1.642 29.391 27.740 0.016 0.000 2.182 333 C HN 0.526 nan 8.230 nan 0.000 0.491 334 E N 1.501 121.707 120.200 0.011 0.000 2.028 334 E HA 0.032 4.382 4.350 0.000 0.000 0.190 334 E C 0.046 176.655 176.600 0.015 0.000 0.984 334 E CA 1.491 57.898 56.400 0.012 0.000 0.800 334 E CB -0.111 29.597 29.700 0.014 0.000 0.758 334 E HN 0.830 nan 8.360 nan 0.000 0.448 335 N N -1.164 117.548 118.700 0.020 0.000 2.229 335 N HA 0.465 5.205 4.740 0.000 0.000 0.298 335 N C -1.723 173.803 175.510 0.027 0.000 1.114 335 N CA -0.721 52.344 53.050 0.025 0.000 0.776 335 N CB 2.769 41.274 38.487 0.030 0.000 1.501 335 N HN -0.154 nan 8.380 nan 0.000 0.474 336 V N 0.750 120.682 119.914 0.030 0.000 2.769 336 V HA 0.538 4.658 4.120 0.000 0.000 0.312 336 V C -0.160 175.956 176.094 0.035 0.000 1.058 336 V CA -0.761 61.556 62.300 0.028 0.000 0.952 336 V CB 1.848 33.682 31.823 0.019 0.000 1.019 336 V HN 0.597 nan 8.190 nan 0.000 0.445 337 R N 3.049 123.565 120.500 0.026 0.000 2.480 337 R HA 0.666 5.006 4.340 0.000 0.000 0.306 337 R C -1.287 175.011 176.300 -0.003 0.000 0.958 337 R CA -0.576 55.534 56.100 0.016 0.000 0.861 337 R CB 1.363 31.655 30.300 -0.012 0.000 1.171 337 R HN 0.742 nan 8.270 nan 0.000 0.445 338 M N 5.639 125.248 119.600 0.014 0.000 2.167 338 M HA 0.365 4.846 4.480 0.000 0.000 0.333 338 M C -0.835 175.472 176.300 0.011 0.000 1.030 338 M CA -0.495 54.811 55.300 0.011 0.000 0.963 338 M CB 2.139 34.761 32.600 0.038 0.000 1.589 338 M HN 0.403 nan 8.290 nan 0.000 0.431 339 M N 5.069 124.654 119.600 -0.024 0.000 2.066 339 M HA 0.505 4.985 4.480 0.000 0.000 0.340 339 M C -1.044 175.327 176.300 0.119 0.000 1.053 339 M CA -0.196 55.100 55.300 -0.007 0.000 0.983 339 M CB 0.898 33.390 32.600 -0.180 0.000 1.520 339 M HN 0.553 nan 8.290 nan 0.000 0.428 340 L N 1.379 122.719 121.223 0.195 0.000 2.332 340 L HA 0.674 5.014 4.340 0.000 0.000 0.269 340 L C 0.689 177.662 176.870 0.172 0.000 1.016 340 L CA -0.290 54.657 54.840 0.178 0.000 0.809 340 L CB 2.040 44.196 42.059 0.162 0.000 1.280 340 L HN 0.668 nan 8.230 nan 0.000 0.447 341 T N -1.343 113.291 114.554 0.133 0.000 3.280 341 T HA 0.211 4.562 4.350 0.000 0.000 0.256 341 T C -0.855 173.892 174.700 0.079 0.000 0.995 341 T CA 0.304 62.467 62.100 0.104 0.000 1.144 341 T CB 0.557 69.477 68.868 0.086 0.000 1.140 341 T HN 0.870 nan 8.240 nan 0.000 0.423 342 D N -0.802 119.634 120.400 0.060 0.000 2.992 342 D HA 0.316 4.956 4.640 0.000 0.000 0.349 342 D C 0.309 176.603 176.300 -0.011 0.000 1.393 342 D CA -0.450 53.567 54.000 0.028 0.000 0.887 342 D CB 0.092 40.904 40.800 0.020 0.000 1.447 342 D HN -0.138 nan 8.370 nan 0.000 0.524 343 S N -1.116 114.560 115.700 -0.041 0.000 2.453 343 S HA 0.016 4.487 4.470 0.000 0.000 0.231 343 S C 1.638 176.179 174.600 -0.099 0.000 1.005 343 S CA 0.832 58.975 58.200 -0.095 0.000 0.949 343 S CB -0.303 62.844 63.200 -0.089 0.000 0.774 343 S HN 0.683 nan 8.310 nan 0.000 0.510 344 V N -1.428 118.456 119.914 -0.051 0.000 3.376 344 V HA 0.436 4.556 4.120 0.000 0.000 0.313 344 V C 0.091 176.180 176.094 -0.008 0.000 1.393 344 V CA -0.425 61.853 62.300 -0.037 0.000 1.125 344 V CB -0.076 31.734 31.823 -0.022 0.000 1.037 344 V HN 0.134 nan 8.190 nan 0.000 0.440 345 S N 0.432 116.135 115.700 0.005 0.000 2.664 345 S HA 0.674 5.144 4.470 0.000 0.000 0.304 345 S C 0.249 174.909 174.600 0.100 0.000 1.099 345 S CA -0.359 57.870 58.200 0.048 0.000 1.003 345 S CB 1.862 65.096 63.200 0.056 0.000 1.092 345 S HN 0.512 nan 8.310 nan 0.000 0.525 346 S N 0.796 116.573 115.700 0.130 0.000 2.614 346 S HA 0.428 4.898 4.470 0.000 0.000 0.265 346 S C -0.316 174.417 174.600 0.222 0.000 1.303 346 S CA -0.588 57.735 58.200 0.204 0.000 1.000 346 S CB 1.108 64.393 63.200 0.142 0.000 0.935 346 S HN 0.534 nan 8.310 nan 0.000 0.551 347 V N 1.641 121.706 119.914 0.252 0.000 2.513 347 V HA 0.465 4.585 4.120 0.000 0.000 0.299 347 V C -0.553 175.576 176.094 0.058 0.000 1.035 347 V CA -0.589 61.806 62.300 0.157 0.000 0.889 347 V CB 1.664 33.547 31.823 0.100 0.000 0.988 347 V HN 0.898 nan 8.190 nan 0.000 0.440 348 Q N 5.192 125.021 119.800 0.049 0.000 2.271 348 Q HA 0.663 5.003 4.340 0.000 0.000 0.258 348 Q C -1.351 174.659 176.000 0.018 0.000 0.936 348 Q CA -0.524 55.300 55.803 0.035 0.000 0.909 348 Q CB 1.628 30.381 28.738 0.026 0.000 1.253 348 Q HN 0.801 nan 8.270 nan 0.000 0.440 349 I N 3.490 124.096 120.570 0.061 0.000 2.545 349 I HA 0.458 4.628 4.170 0.000 0.000 0.292 349 I C -0.687 175.532 176.117 0.171 0.000 1.040 349 I CA -0.624 60.717 61.300 0.069 0.000 1.068 349 I CB 2.042 40.055 38.000 0.021 0.000 1.251 349 I HN 0.747 nan 8.210 nan 0.000 0.424 350 E N 3.207 123.473 120.200 0.110 0.000 2.423 350 E HA 0.260 4.610 4.350 0.000 0.000 0.280 350 E C -1.742 174.908 176.600 0.083 0.000 1.030 350 E CA -0.960 55.522 56.400 0.137 0.000 0.812 350 E CB 1.577 31.317 29.700 0.066 0.000 1.313 350 E HN 0.384 nan 8.360 nan 0.000 0.456 351 D N 0.349 120.803 120.400 0.090 0.000 2.458 351 D HA 0.081 4.721 4.640 0.000 0.000 0.243 351 D C 0.809 177.132 176.300 0.040 0.000 1.146 351 D CA 0.737 54.771 54.000 0.057 0.000 0.877 351 D CB 1.603 42.438 40.800 0.057 0.000 1.176 351 D HN 0.585 nan 8.370 nan 0.000 0.461 352 A N 3.674 126.515 122.820 0.034 0.000 2.070 352 A HA 0.005 4.325 4.320 0.000 0.000 0.220 352 A C 1.707 179.311 177.584 0.032 0.000 1.159 352 A CA 1.688 53.745 52.037 0.033 0.000 0.656 352 A CB -0.109 18.913 19.000 0.037 0.000 0.800 352 A HN 0.599 nan 8.150 nan 0.000 0.453 353 A N -1.653 121.185 122.820 0.030 0.000 2.465 353 A HA 0.561 4.881 4.320 0.000 0.000 0.255 353 A C 0.618 178.217 177.584 0.024 0.000 1.274 353 A CA 0.654 52.707 52.037 0.027 0.000 0.920 353 A CB -0.068 18.947 19.000 0.024 0.000 1.033 353 A HN 0.483 nan 8.150 nan 0.000 0.516 354 S N -0.993 114.722 115.700 0.025 0.000 2.543 354 S HA 0.397 4.867 4.470 0.000 0.000 0.271 354 S C -0.451 174.159 174.600 0.017 0.000 1.148 354 S CA -0.390 57.823 58.200 0.020 0.000 0.914 354 S CB 1.345 64.558 63.200 0.022 0.000 1.096 354 S HN 0.338 nan 8.310 nan 0.000 0.471 355 Q N 1.793 121.597 119.800 0.006 0.000 2.198 355 Q HA 0.111 4.451 4.340 0.000 0.000 0.209 355 Q C 1.503 177.488 176.000 -0.026 0.000 0.848 355 Q CA 0.207 56.007 55.803 -0.004 0.000 0.974 355 Q CB 0.430 29.169 28.738 0.003 0.000 1.115 355 Q HN 0.849 nan 8.270 nan 0.000 0.494 356 S N -0.294 115.390 115.700 -0.027 0.000 2.419 356 S HA 0.016 4.486 4.470 0.000 0.000 0.233 356 S C 0.902 175.442 174.600 -0.099 0.000 1.016 356 S CA 0.501 58.670 58.200 -0.051 0.000 0.974 356 S CB 0.135 63.315 63.200 -0.033 0.000 0.786 356 S HN 0.262 nan 8.310 nan 0.000 0.492 357 A N 0.280 123.042 122.820 -0.097 0.000 2.414 357 A HA 0.888 5.208 4.320 0.000 0.000 0.306 357 A C -0.510 176.919 177.584 -0.258 0.000 1.054 357 A CA -0.362 51.547 52.037 -0.214 0.000 0.724 357 A CB 1.701 20.617 19.000 -0.140 0.000 1.267 357 A HN 0.988 nan 8.150 nan 0.000 0.418 358 A N 0.897 123.430 122.820 -0.477 0.000 2.475 358 A HA 0.835 5.156 4.320 0.000 0.000 0.301 358 A C -1.708 175.505 177.584 -0.618 0.000 1.059 358 A CA -0.419 51.412 52.037 -0.344 0.000 0.710 358 A CB 0.998 19.911 19.000 -0.144 0.000 1.288 358 A HN 0.900 nan 8.150 nan 0.000 0.408 359 Y N 0.010 120.305 120.300 -0.007 0.000 2.477 359 Y HA 0.596 5.147 4.550 0.001 0.000 0.347 359 Y C -0.234 175.657 175.900 -0.016 0.000 0.981 359 Y CA -0.911 57.186 58.100 -0.006 0.000 1.033 359 Y CB 2.502 40.982 38.460 0.032 0.000 1.245 359 Y HN 0.432 nan 8.280 nan 0.000 0.455 360 V N 3.617 123.597 119.914 0.110 0.000 2.588 360 V HA 0.626 4.746 4.120 0.000 0.000 0.304 360 V C -0.928 175.192 176.094 0.043 0.000 1.042 360 V CA -0.879 61.459 62.300 0.064 0.000 0.877 360 V CB 1.859 33.712 31.823 0.049 0.000 0.996 360 V HN 0.542 nan 8.190 nan 0.000 0.425 361 V N 5.085 125.021 119.914 0.037 0.000 2.531 361 V HA 0.441 4.562 4.120 0.000 0.000 0.301 361 V C 0.101 176.328 176.094 0.221 0.000 1.034 361 V CA -0.513 61.821 62.300 0.056 0.000 0.865 361 V CB 1.822 33.602 31.823 -0.071 0.000 0.995 361 V HN 0.953 nan 8.190 nan 0.000 0.424 362 M N 8.015 127.755 119.600 0.232 0.000 2.245 362 M HA 0.302 4.782 4.480 0.000 0.000 0.344 362 M C -2.145 174.382 176.300 0.379 0.000 1.170 362 M CA -0.954 54.503 55.300 0.261 0.000 1.135 362 M CB 1.441 34.173 32.600 0.220 0.000 1.574 362 M HN 0.434 nan 8.290 nan 0.000 0.452 363 P HA 0.138 nan 4.420 nan 0.000 0.276 363 P C -1.358 175.929 177.300 -0.022 0.000 1.261 363 P CA -0.381 62.700 63.100 -0.031 0.000 0.800 363 P CB 0.762 32.362 31.700 -0.166 0.000 1.066 364 M N 1.764 121.267 119.600 -0.160 0.000 2.158 364 M HA 0.228 4.708 4.480 0.000 0.000 0.326 364 M C 0.251 176.470 176.300 -0.134 0.000 1.014 364 M CA -0.628 54.625 55.300 -0.079 0.000 0.961 364 M CB 0.356 32.929 32.600 -0.045 0.000 1.327 364 M HN 0.250 nan 8.290 nan 0.000 0.393 365 R N 3.062 123.502 120.500 -0.100 0.000 2.486 365 R HA 0.744 5.084 4.340 0.000 0.000 0.286 365 R C -1.012 175.239 176.300 -0.082 0.000 0.999 365 R CA -0.861 55.178 56.100 -0.102 0.000 0.993 365 R CB 1.221 31.471 30.300 -0.083 0.000 1.084 365 R HN 0.517 nan 8.270 nan 0.000 0.487 366 L N 0.000 121.174 121.223 -0.082 0.000 2.949 366 L HA 0.000 4.340 4.340 0.000 0.000 0.249 366 L CA 0.000 54.796 54.840 -0.073 0.000 0.813 366 L CB 0.000 42.019 42.059 -0.067 0.000 0.961 366 L HN 0.000 nan 8.230 nan 0.000 0.502