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 3fgc_1_A DATA FIRST_RESID 1 DATA SEQUENCE MKFGNFLLTY QPPELSQTEV MKRLVNLGKA SEGCGFDTVW LLEHHFTEFG DATA SEQUENCE LLGNPYVAAA HLLGATETLN VGTAAIVLPT AHPVRQAEDV NLLDQMSKGR DATA SEQUENCE FRFGICRGLY DKDFRVFGTD MDNSRALMDC WYDLMKEGFN EGYIAADNEH DATA SEQUENCE IKFPKIQLNP SAYTQGGAPV YVVAESASTT EWAAERGLPM ILSWIINTHE DATA SEQUENCE KKAQLDLYNE VATEHGYDVT KIDHCLSYIT SVDHDSNRAK DICRNFLGHW DATA SEQUENCE YDSYVNATKI FDDSDQTKGY DFNKGQWRDF VLKXXXXXXR RIDYSYEINP DATA SEQUENCE VGTPEECIAI IQQDIDATGI DNICCGFEAN GSEEEIIASM KLFQSDVMPY DATA SEQUENCE LKEKQ 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 0.000 176.113 176.300 -0.312 0.000 1.140 1 M CA 0.000 55.179 55.300 -0.201 0.000 0.988 1 M CB 0.000 32.490 32.600 -0.184 0.000 1.302 2 K N 3.085 123.262 120.400 -0.372 0.000 2.123 2 K HA 0.829 5.157 4.320 0.013 0.000 0.259 2 K C -1.465 174.828 176.600 -0.512 0.000 0.960 2 K CA -0.328 55.810 56.287 -0.247 0.000 0.872 2 K CB 1.387 33.866 32.500 -0.035 0.000 1.079 2 K HN 0.444 nan 8.250 nan 0.000 0.440 3 F N 0.184 120.255 119.950 0.202 0.000 2.507 3 F HA 0.482 5.019 4.527 0.015 0.000 0.325 3 F C 0.655 176.750 175.800 0.492 0.000 1.116 3 F CA -0.780 57.416 58.000 0.326 0.000 0.930 3 F CB 2.213 41.327 39.000 0.190 0.000 1.146 3 F HN 0.556 nan 8.300 nan 0.000 0.447 4 G N 1.101 110.325 108.800 0.707 0.000 2.432 4 G HA2 0.434 4.402 3.960 0.013 0.000 0.331 4 G HA3 0.434 4.402 3.960 0.013 0.000 0.331 4 G C -1.704 173.480 174.900 0.475 0.000 1.170 4 G CA -0.723 44.765 45.100 0.647 0.000 0.943 4 G HN 0.501 nan 8.290 nan 0.000 0.483 5 N N 0.398 119.220 118.700 0.203 0.000 2.407 5 N HA 0.336 5.084 4.740 0.013 0.000 0.277 5 N C -1.533 174.105 175.510 0.214 0.000 0.995 5 N CA -0.815 52.175 53.050 -0.100 0.000 0.903 5 N CB 1.073 39.215 38.487 -0.577 0.000 1.218 5 N HN 0.337 nan 8.380 nan 0.000 0.487 6 F N 4.821 124.770 119.950 -0.002 0.000 2.391 6 F HA 0.441 4.977 4.527 0.015 0.000 0.359 6 F C -0.679 175.098 175.800 -0.038 0.000 1.122 6 F CA -1.044 56.977 58.000 0.035 0.000 1.120 6 F CB 0.667 39.644 39.000 -0.038 0.000 1.142 6 F HN 0.232 nan 8.300 nan 0.000 0.483 7 L N 7.971 129.243 121.223 0.082 0.000 2.280 7 L HA 0.274 4.622 4.340 0.013 0.000 0.287 7 L C 0.481 177.197 176.870 -0.257 0.000 1.023 7 L CA -0.454 54.317 54.840 -0.115 0.000 0.819 7 L CB 1.872 43.934 42.059 0.004 0.000 1.212 7 L HN 0.814 nan 8.230 nan 0.000 0.420 8 L N 1.139 122.142 121.223 -0.366 0.000 2.416 8 L HA 0.058 4.406 4.340 0.013 0.000 0.216 8 L C 0.959 177.785 176.870 -0.074 0.000 1.098 8 L CA 0.162 54.817 54.840 -0.309 0.000 0.840 8 L CB -0.202 41.583 42.059 -0.457 0.000 0.981 8 L HN 0.797 nan 8.230 nan 0.000 0.462 9 T N -0.418 114.099 114.554 -0.063 0.000 4.146 9 T HA -0.294 4.064 4.350 0.013 0.000 0.336 9 T C 0.049 174.760 174.700 0.019 0.000 0.762 9 T CA 0.648 62.738 62.100 -0.016 0.000 1.914 9 T CB -2.272 66.598 68.868 0.003 0.000 1.897 9 T HN 0.371 nan 8.240 nan 0.000 0.862 10 Y N 2.013 122.257 120.300 -0.093 0.000 2.610 10 Y HA 0.309 4.866 4.550 0.013 0.000 0.332 10 Y C 0.570 176.463 175.900 -0.011 0.000 1.201 10 Y CA -0.641 57.435 58.100 -0.041 0.000 1.465 10 Y CB 0.580 38.991 38.460 -0.082 0.000 1.283 10 Y HN 0.363 nan 8.280 nan 0.000 0.563 11 Q N 9.327 128.676 119.800 -0.751 0.000 2.465 11 Q HA 0.369 4.717 4.340 0.013 0.000 0.237 11 Q C -2.624 172.805 176.000 -0.953 0.000 1.051 11 Q CA -2.459 52.959 55.803 -0.642 0.000 0.874 11 Q CB 0.787 29.353 28.738 -0.288 0.000 1.207 11 Q HN 0.445 nan 8.270 nan 0.000 0.508 12 P HA 0.074 nan 4.420 nan 0.000 0.271 12 P C -2.207 174.972 177.300 -0.202 0.000 1.218 12 P CA -1.194 61.691 63.100 -0.358 0.000 0.780 12 P CB 0.482 32.136 31.700 -0.075 0.000 0.901 13 P HA -0.172 nan 4.420 nan 0.000 0.221 13 P C 0.974 178.233 177.300 -0.069 0.000 1.145 13 P CA 1.438 64.487 63.100 -0.086 0.000 0.795 13 P CB -0.013 31.650 31.700 -0.062 0.000 0.775 14 E N -0.151 120.009 120.200 -0.066 0.000 2.478 14 E HA 0.012 4.370 4.350 0.013 0.000 0.194 14 E C 0.552 177.122 176.600 -0.049 0.000 1.045 14 E CA 0.123 56.495 56.400 -0.047 0.000 0.868 14 E CB -0.421 29.259 29.700 -0.034 0.000 0.885 14 E HN 0.310 nan 8.360 nan 0.000 0.505 15 L N 2.088 123.270 121.223 -0.070 0.000 2.334 15 L HA 0.278 4.626 4.340 0.013 0.000 0.275 15 L C 0.639 177.469 176.870 -0.067 0.000 1.036 15 L CA -0.906 53.893 54.840 -0.068 0.000 0.807 15 L CB 1.715 43.722 42.059 -0.086 0.000 1.231 15 L HN 0.002 nan 8.230 nan 0.000 0.438 16 S N 0.855 116.525 115.700 -0.051 0.000 2.645 16 S HA 0.188 4.666 4.470 0.013 0.000 0.266 16 S C 0.609 175.181 174.600 -0.047 0.000 1.258 16 S CA -0.632 57.543 58.200 -0.042 0.000 0.990 16 S CB 1.365 64.548 63.200 -0.029 0.000 0.967 16 S HN 0.682 nan 8.310 nan 0.000 0.556 17 Q N 0.273 120.052 119.800 -0.035 0.000 2.124 17 Q HA -0.089 4.259 4.340 0.013 0.000 0.202 17 Q C 2.013 177.995 176.000 -0.030 0.000 0.977 17 Q CA 1.845 57.629 55.803 -0.031 0.000 0.850 17 Q CB -0.723 28.007 28.738 -0.013 0.000 0.901 17 Q HN 0.855 nan 8.270 nan 0.000 0.429 18 T N 1.222 115.761 114.554 -0.025 0.000 2.746 18 T HA -0.143 4.214 4.350 0.013 0.000 0.267 18 T C 1.522 176.204 174.700 -0.029 0.000 1.039 18 T CA 1.321 63.407 62.100 -0.024 0.000 1.142 18 T CB -0.090 68.767 68.868 -0.019 0.000 0.866 18 T HN 0.352 nan 8.240 nan 0.000 0.444 19 E N 0.432 120.612 120.200 -0.033 0.000 2.072 19 E HA -0.065 4.292 4.350 0.013 0.000 0.191 19 E C 2.380 178.955 176.600 -0.043 0.000 0.985 19 E CA 0.795 57.174 56.400 -0.035 0.000 0.801 19 E CB -0.209 29.469 29.700 -0.037 0.000 0.750 19 E HN 0.225 nan 8.360 nan 0.000 0.452 20 V N 1.474 121.357 119.914 -0.052 0.000 2.332 20 V HA -0.294 3.833 4.120 0.013 0.000 0.248 20 V C 2.309 178.376 176.094 -0.045 0.000 1.055 20 V CA 1.439 63.704 62.300 -0.059 0.000 1.038 20 V CB -0.383 31.393 31.823 -0.078 0.000 0.651 20 V HN 0.344 nan 8.190 nan 0.000 0.450 21 M N -0.254 119.322 119.600 -0.039 0.000 2.117 21 M HA -0.183 4.304 4.480 0.013 0.000 0.262 21 M C 2.206 178.485 176.300 -0.036 0.000 1.065 21 M CA 1.757 57.034 55.300 -0.037 0.000 1.114 21 M CB -1.205 31.372 32.600 -0.039 0.000 1.361 21 M HN 0.326 nan 8.290 nan 0.000 0.408 22 K N 0.169 120.550 120.400 -0.032 0.000 2.103 22 K HA -0.174 4.154 4.320 0.013 0.000 0.207 22 K C 2.153 178.740 176.600 -0.022 0.000 1.048 22 K CA 1.457 57.730 56.287 -0.024 0.000 0.930 22 K CB 0.075 32.562 32.500 -0.021 0.000 0.716 22 K HN 0.168 nan 8.250 nan 0.000 0.444 23 R N 0.188 120.670 120.500 -0.031 0.000 2.075 23 R HA -0.111 4.237 4.340 0.013 0.000 0.232 23 R C 2.298 178.579 176.300 -0.031 0.000 1.126 23 R CA 1.208 57.287 56.100 -0.035 0.000 0.963 23 R CB -0.401 29.871 30.300 -0.046 0.000 0.858 23 R HN 0.164 nan 8.270 nan 0.000 0.435 24 L N 0.606 121.812 121.223 -0.028 0.000 1.990 24 L HA -0.214 4.133 4.340 0.013 0.000 0.213 24 L C 1.953 178.825 176.870 0.004 0.000 1.072 24 L CA 1.804 56.635 54.840 -0.015 0.000 0.755 24 L CB -0.614 41.438 42.059 -0.012 0.000 0.889 24 L HN -0.038 nan 8.230 nan 0.000 0.432 25 V N 0.235 120.155 119.914 0.008 0.000 2.255 25 V HA -0.356 3.772 4.120 0.013 0.000 0.247 25 V C 2.294 178.407 176.094 0.033 0.000 1.051 25 V CA 2.477 64.803 62.300 0.044 0.000 1.018 25 V CB -1.008 30.842 31.823 0.044 0.000 0.641 25 V HN 0.588 nan 8.190 nan 0.000 0.445 26 N N -0.247 118.458 118.700 0.008 0.000 2.188 26 N HA -0.054 4.694 4.740 0.013 0.000 0.184 26 N C 1.817 177.319 175.510 -0.013 0.000 1.018 26 N CA 0.934 53.983 53.050 -0.002 0.000 0.858 26 N CB -0.118 38.362 38.487 -0.013 0.000 0.989 26 N HN 0.373 nan 8.380 nan 0.000 0.426 27 L N 0.203 121.412 121.223 -0.024 0.000 2.240 27 L HA 0.015 4.363 4.340 0.013 0.000 0.211 27 L C 2.522 179.372 176.870 -0.033 0.000 1.106 27 L CA 0.561 55.375 54.840 -0.043 0.000 0.793 27 L CB -0.519 41.503 42.059 -0.062 0.000 0.927 27 L HN 0.242 nan 8.230 nan 0.000 0.446 28 G N 0.197 108.993 108.800 -0.008 0.000 2.421 28 G HA2 -0.233 3.735 3.960 0.013 0.000 0.216 28 G HA3 -0.233 3.735 3.960 0.013 0.000 0.216 28 G C 1.662 176.567 174.900 0.009 0.000 1.171 28 G CA 0.424 45.528 45.100 0.007 0.000 0.775 28 G HN 0.269 nan 8.290 nan 0.000 0.543 29 K N 0.537 120.943 120.400 0.011 0.000 2.211 29 K HA 0.108 4.436 4.320 0.013 0.000 0.203 29 K C 2.730 179.334 176.600 0.006 0.000 1.050 29 K CA 0.772 57.064 56.287 0.007 0.000 0.945 29 K CB -0.067 32.437 32.500 0.007 0.000 0.732 29 K HN 0.293 nan 8.250 nan 0.000 0.451 30 A N 0.729 123.549 122.820 -0.000 0.000 2.067 30 A HA -0.030 4.298 4.320 0.013 0.000 0.217 30 A C 2.054 179.656 177.584 0.030 0.000 1.156 30 A CA 0.962 52.999 52.037 0.000 0.000 0.683 30 A CB -0.126 18.860 19.000 -0.024 0.000 0.808 30 A HN 0.097 nan 8.150 nan 0.000 0.455 31 S N -0.163 115.561 115.700 0.040 0.000 2.348 31 S HA -0.191 4.287 4.470 0.013 0.000 0.221 31 S C 1.866 176.599 174.600 0.221 0.000 1.033 31 S CA 1.468 59.739 58.200 0.118 0.000 1.010 31 S CB -0.330 62.898 63.200 0.047 0.000 0.891 31 S HN 0.717 nan 8.310 nan 0.000 0.442 32 E N 0.462 120.740 120.200 0.130 0.000 2.097 32 E HA -0.163 4.195 4.350 0.013 0.000 0.196 32 E C 2.155 178.799 176.600 0.072 0.000 1.000 32 E CA 1.060 57.522 56.400 0.104 0.000 0.804 32 E CB -0.385 29.348 29.700 0.056 0.000 0.740 32 E HN 0.559 nan 8.360 nan 0.000 0.454 33 G N -0.409 108.424 108.800 0.055 0.000 2.471 33 G HA2 -0.222 3.745 3.960 0.013 0.000 0.219 33 G HA3 -0.222 3.745 3.960 0.013 0.000 0.219 33 G C 1.318 176.228 174.900 0.017 0.000 1.125 33 G CA 0.732 45.846 45.100 0.024 0.000 0.775 33 G HN 0.326 nan 8.290 nan 0.000 0.548 34 C N 0.357 119.695 119.300 0.063 0.000 2.754 34 C HA 0.550 5.018 4.460 0.013 0.000 0.276 34 C C 2.003 176.907 174.990 -0.143 0.000 1.264 34 C CA -0.103 58.936 59.018 0.035 0.000 1.700 34 C CB -0.853 26.998 27.740 0.185 0.000 1.885 34 C HN 0.753 nan 8.230 nan 0.000 0.607 35 G N 0.343 109.072 108.800 -0.118 0.000 2.141 35 G HA2 -0.224 3.743 3.960 0.013 0.000 0.231 35 G HA3 -0.224 3.743 3.960 0.013 0.000 0.231 35 G C -0.183 174.554 174.900 -0.271 0.000 0.984 35 G CA -0.490 44.478 45.100 -0.220 0.000 0.660 35 G HN 0.422 nan 8.290 nan 0.000 0.525 36 F N 1.755 121.766 119.950 0.101 0.000 2.420 36 F HA 0.387 4.922 4.527 0.013 0.000 0.352 36 F C 1.390 177.270 175.800 0.133 0.000 1.108 36 F CA -0.557 57.548 58.000 0.175 0.000 1.162 36 F CB 0.949 40.038 39.000 0.148 0.000 1.118 36 F HN -0.006 nan 8.300 nan 0.000 0.510 37 D N 1.175 121.753 120.400 0.297 0.000 2.234 37 D HA -0.025 4.623 4.640 0.013 0.000 0.205 37 D C 0.301 176.664 176.300 0.105 0.000 0.962 37 D CA 1.157 55.259 54.000 0.171 0.000 0.855 37 D CB 0.246 41.133 40.800 0.145 0.000 0.951 37 D HN 0.403 nan 8.370 nan 0.000 0.500 38 T N 0.484 115.114 114.554 0.128 0.000 2.912 38 T HA 0.400 4.758 4.350 0.013 0.000 0.299 38 T C -0.440 174.212 174.700 -0.080 0.000 1.052 38 T CA -0.607 61.435 62.100 -0.098 0.000 0.996 38 T CB 3.195 71.899 68.868 -0.274 0.000 1.070 38 T HN -0.322 nan 8.240 nan 0.000 0.465 39 V N 2.589 122.382 119.914 -0.201 0.000 2.398 39 V HA 0.501 4.629 4.120 0.013 0.000 0.286 39 V C -1.139 174.823 176.094 -0.220 0.000 1.026 39 V CA -0.799 61.444 62.300 -0.096 0.000 0.868 39 V CB 1.173 32.982 31.823 -0.022 0.000 0.982 39 V HN 0.847 nan 8.190 nan 0.000 0.443 40 W N 5.183 126.531 121.300 0.079 0.000 2.520 40 W HA 0.731 5.397 4.660 0.010 0.000 0.323 40 W C -0.558 176.129 176.519 0.280 0.000 1.062 40 W CA -0.516 56.883 57.345 0.091 0.000 1.215 40 W CB 1.315 30.725 29.460 -0.083 0.000 1.340 40 W HN 0.287 nan 8.180 nan 0.000 0.516 41 L N 4.692 126.200 121.223 0.475 0.000 2.305 41 L HA 0.470 4.818 4.340 0.013 0.000 0.284 41 L C -0.254 176.898 176.870 0.471 0.000 1.013 41 L CA -1.157 53.920 54.840 0.396 0.000 0.819 41 L CB 1.091 43.297 42.059 0.244 0.000 1.227 41 L HN 0.311 nan 8.230 nan 0.000 0.417 42 L N 3.132 124.644 121.223 0.481 0.000 2.397 42 L HA 0.271 4.618 4.340 0.013 0.000 0.271 42 L C 0.239 177.281 176.870 0.287 0.000 1.148 42 L CA 0.239 55.349 54.840 0.450 0.000 0.825 42 L CB 1.086 43.362 42.059 0.362 0.000 1.117 42 L HN 0.648 nan 8.230 nan 0.000 0.456 43 E N 3.404 123.774 120.200 0.283 0.000 2.175 43 E HA 0.341 4.699 4.350 0.013 0.000 0.278 43 E C -1.541 175.209 176.600 0.250 0.000 0.969 43 E CA -0.569 55.935 56.400 0.174 0.000 0.796 43 E CB 0.800 30.584 29.700 0.139 0.000 1.104 43 E HN 0.783 nan 8.360 nan 0.000 0.395 44 H N 2.262 121.298 119.070 -0.056 0.000 3.079 44 H HA 0.336 4.900 4.556 0.013 0.000 0.356 44 H C -1.561 173.537 175.328 -0.384 0.000 1.221 44 H CA -0.602 55.421 56.048 -0.041 0.000 1.185 44 H CB 1.226 31.105 29.762 0.195 0.000 1.882 44 H HN 0.502 nan 8.280 nan 0.000 0.543 45 H N 4.955 123.544 119.070 -0.801 0.000 2.600 45 H HA 0.221 4.784 4.556 0.013 0.000 0.357 45 H C -0.302 174.556 175.328 -0.785 0.000 1.106 45 H CA -0.166 55.301 56.048 -0.967 0.000 1.193 45 H CB 1.221 29.916 29.762 -1.779 0.000 1.594 45 H HN 0.710 nan 8.280 nan 0.000 0.526 46 F N -1.499 118.474 119.950 0.039 0.000 2.427 46 F HA -0.287 4.248 4.527 0.014 0.000 0.567 46 F C 1.042 176.856 175.800 0.023 0.000 0.511 46 F CA 1.139 59.144 58.000 0.010 0.000 1.311 46 F CB -1.793 37.165 39.000 -0.071 0.000 2.049 46 F HN 0.582 nan 8.300 nan 0.000 0.259 47 T N -0.980 113.715 114.554 0.235 0.000 2.901 47 T HA 0.548 4.906 4.350 0.013 0.000 0.293 47 T C 0.863 175.711 174.700 0.246 0.000 1.084 47 T CA 0.066 62.306 62.100 0.233 0.000 1.008 47 T CB 2.584 71.580 68.868 0.214 0.000 1.170 47 T HN 0.193 nan 8.240 nan 0.000 0.509 48 E N 1.300 121.591 120.200 0.152 0.000 2.472 48 E HA -0.108 4.250 4.350 0.013 0.000 0.200 48 E C 1.351 178.041 176.600 0.150 0.000 1.046 48 E CA 0.666 57.114 56.400 0.081 0.000 0.871 48 E CB -0.642 29.058 29.700 0.001 0.000 0.806 48 E HN 0.719 nan 8.360 nan 0.000 0.533 49 F N 2.312 122.268 119.950 0.010 0.000 2.161 49 F HA 0.044 4.578 4.527 0.013 0.000 0.300 49 F C 0.971 176.837 175.800 0.111 0.000 1.089 49 F CA 1.641 59.624 58.000 -0.028 0.000 1.282 49 F CB 0.128 38.733 39.000 -0.658 0.000 1.010 49 F HN 0.093 nan 8.300 nan 0.000 0.485 50 G N -0.623 108.202 108.800 0.041 0.000 2.761 50 G HA2 0.403 4.371 3.960 0.013 0.000 0.296 50 G HA3 0.403 4.371 3.960 0.013 0.000 0.296 50 G C -0.486 174.527 174.900 0.189 0.000 1.416 50 G CA -0.570 44.612 45.100 0.137 0.000 1.105 50 G HN 0.144 nan 8.290 nan 0.000 0.565 51 L N 1.326 122.606 121.223 0.095 0.000 2.567 51 L HA 0.270 4.617 4.340 0.013 0.000 0.225 51 L C 0.793 177.678 176.870 0.024 0.000 1.119 51 L CA -0.019 54.859 54.840 0.064 0.000 0.871 51 L CB 0.178 42.252 42.059 0.025 0.000 1.036 51 L HN 0.342 nan 8.230 nan 0.000 0.459 52 L N 0.612 121.848 121.223 0.022 0.000 2.295 52 L HA 0.380 4.728 4.340 0.013 0.000 0.288 52 L C 1.061 177.863 176.870 -0.112 0.000 1.079 52 L CA 0.119 54.950 54.840 -0.015 0.000 0.830 52 L CB 1.034 43.107 42.059 0.024 0.000 1.200 52 L HN -0.050 nan 8.230 nan 0.000 0.438 53 G N 3.396 112.060 108.800 -0.227 0.000 2.887 53 G HA2 -0.005 3.963 3.960 0.013 0.000 0.211 53 G HA3 -0.005 3.963 3.960 0.013 0.000 0.211 53 G C 0.142 174.899 174.900 -0.238 0.000 1.152 53 G CA -0.103 44.631 45.100 -0.611 0.000 0.769 53 G HN 0.697 nan 8.290 nan 0.000 0.541 54 N N 0.733 119.392 118.700 -0.067 0.000 2.844 54 N HA 0.312 5.060 4.740 0.013 0.000 0.268 54 N C -2.329 173.176 175.510 -0.008 0.000 1.574 54 N CA -1.293 51.752 53.050 -0.007 0.000 0.838 54 N CB 2.207 40.722 38.487 0.048 0.000 1.177 54 N HN -0.115 nan 8.380 nan 0.000 0.495 55 P HA -0.166 nan 4.420 nan 0.000 0.221 55 P C 0.587 177.926 177.300 0.065 0.000 1.145 55 P CA 1.082 64.200 63.100 0.030 0.000 0.795 55 P CB 0.059 31.799 31.700 0.067 0.000 0.775 56 Y N -0.755 119.593 120.300 0.080 0.000 2.165 56 Y HA -0.148 4.409 4.550 0.012 0.000 0.286 56 Y C 2.416 178.272 175.900 -0.074 0.000 1.155 56 Y CA 0.693 58.759 58.100 -0.057 0.000 1.164 56 Y CB -1.690 36.699 38.460 -0.120 0.000 0.978 56 Y HN -0.186 nan 8.280 nan 0.000 0.513 57 V N -0.567 119.427 119.914 0.133 0.000 2.407 57 V HA -0.198 3.930 4.120 0.013 0.000 0.245 57 V C 2.506 178.646 176.094 0.077 0.000 1.041 57 V CA 1.416 63.762 62.300 0.077 0.000 1.040 57 V CB -1.343 30.517 31.823 0.063 0.000 0.671 57 V HN 0.399 nan 8.190 nan 0.000 0.455 58 A N 0.244 123.110 122.820 0.076 0.000 1.933 58 A HA -0.083 4.244 4.320 0.013 0.000 0.218 58 A C 2.414 180.071 177.584 0.122 0.000 1.175 58 A CA 1.984 54.074 52.037 0.087 0.000 0.628 58 A CB -0.711 18.328 19.000 0.066 0.000 0.814 58 A HN 0.546 nan 8.150 nan 0.000 0.444 59 A N 0.013 122.908 122.820 0.125 0.000 1.902 59 A HA 0.146 4.474 4.320 0.013 0.000 0.217 59 A C 2.523 180.147 177.584 0.066 0.000 1.181 59 A CA 2.110 54.225 52.037 0.131 0.000 0.623 59 A CB -1.114 18.026 19.000 0.232 0.000 0.818 59 A HN 1.100 nan 8.150 nan 0.000 0.443 60 A N -0.958 121.877 122.820 0.025 0.000 1.884 60 A HA -0.306 4.022 4.320 0.013 0.000 0.219 60 A C 2.182 179.782 177.584 0.028 0.000 1.197 60 A CA 2.024 54.056 52.037 -0.007 0.000 0.637 60 A CB -1.144 17.846 19.000 -0.017 0.000 0.827 60 A HN 0.763 nan 8.150 nan 0.000 0.450 61 H N -0.857 118.206 119.070 -0.011 0.000 2.267 61 H HA -0.145 4.419 4.556 0.013 0.000 0.297 61 H C 2.105 177.429 175.328 -0.007 0.000 1.080 61 H CA 2.096 58.139 56.048 -0.008 0.000 1.278 61 H CB -0.260 29.502 29.762 -0.000 0.000 1.365 61 H HN 0.366 nan 8.280 nan 0.000 0.489 62 L N 1.136 122.399 121.223 0.065 0.000 2.083 62 L HA -0.127 4.221 4.340 0.013 0.000 0.209 62 L C 2.521 179.369 176.870 -0.035 0.000 1.083 62 L CA 1.186 56.031 54.840 0.008 0.000 0.752 62 L CB -0.810 41.283 42.059 0.057 0.000 0.899 62 L HN 0.254 nan 8.230 nan 0.000 0.433 63 L N -0.827 120.384 121.223 -0.020 0.000 2.083 63 L HA -0.114 4.234 4.340 0.013 0.000 0.209 63 L C 2.494 179.320 176.870 -0.074 0.000 1.083 63 L CA 1.158 55.976 54.840 -0.037 0.000 0.752 63 L CB -1.274 40.772 42.059 -0.022 0.000 0.899 63 L HN 0.457 nan 8.230 nan 0.000 0.433 64 G N -0.433 108.307 108.800 -0.101 0.000 2.418 64 G HA2 -0.230 3.738 3.960 0.013 0.000 0.217 64 G HA3 -0.230 3.738 3.960 0.013 0.000 0.217 64 G C 1.568 176.387 174.900 -0.135 0.000 1.158 64 G CA 0.688 45.714 45.100 -0.124 0.000 0.771 64 G HN 0.467 nan 8.290 nan 0.000 0.545 65 A N -0.241 122.478 122.820 -0.169 0.000 2.238 65 A HA 0.449 4.777 4.320 0.013 0.000 0.208 65 A C 1.344 178.878 177.584 -0.082 0.000 1.177 65 A CA 1.408 53.360 52.037 -0.142 0.000 0.804 65 A CB -0.333 18.562 19.000 -0.174 0.000 0.823 65 A HN 0.537 nan 8.150 nan 0.000 0.482 66 T N -5.285 109.227 114.554 -0.069 0.000 2.804 66 T HA 0.598 4.956 4.350 0.013 0.000 0.290 66 T C 0.201 174.875 174.700 -0.045 0.000 1.099 66 T CA 0.009 62.082 62.100 -0.046 0.000 1.011 66 T CB 1.992 70.840 68.868 -0.033 0.000 1.291 66 T HN 0.103 nan 8.240 nan 0.000 0.523 67 E N -0.644 119.536 120.200 -0.033 0.000 2.713 67 E HA 0.052 4.410 4.350 0.013 0.000 0.201 67 E C 1.351 177.934 176.600 -0.029 0.000 0.935 67 E CA 0.711 57.091 56.400 -0.033 0.000 1.273 67 E CB 0.525 30.209 29.700 -0.025 0.000 1.221 67 E HN 0.828 nan 8.360 nan 0.000 0.547 68 T N -0.774 113.770 114.554 -0.017 0.000 3.003 68 T HA 0.240 4.598 4.350 0.013 0.000 0.261 68 T C 0.493 175.190 174.700 -0.005 0.000 1.003 68 T CA -0.432 61.663 62.100 -0.009 0.000 0.917 68 T CB 0.218 69.087 68.868 0.001 0.000 1.084 68 T HN 0.025 nan 8.240 nan 0.000 0.522 69 L N 2.919 124.137 121.223 -0.008 0.000 2.416 69 L HA 0.422 4.770 4.340 0.013 0.000 0.272 69 L C -0.491 176.359 176.870 -0.033 0.000 1.161 69 L CA -0.171 54.665 54.840 -0.006 0.000 0.845 69 L CB 0.247 42.306 42.059 -0.000 0.000 1.119 69 L HN 0.162 nan 8.230 nan 0.000 0.464 70 N N 2.875 121.539 118.700 -0.059 0.000 2.487 70 N HA 0.624 5.372 4.740 0.013 0.000 0.292 70 N C -1.449 173.945 175.510 -0.193 0.000 1.108 70 N CA -0.790 52.187 53.050 -0.121 0.000 0.956 70 N CB 1.795 40.183 38.487 -0.164 0.000 1.176 70 N HN 0.366 nan 8.380 nan 0.000 0.484 71 V N 0.396 120.194 119.914 -0.193 0.000 2.638 71 V HA 0.784 4.912 4.120 0.013 0.000 0.306 71 V C 0.321 176.207 176.094 -0.346 0.000 1.052 71 V CA -0.722 61.453 62.300 -0.209 0.000 0.885 71 V CB 1.658 33.483 31.823 0.003 0.000 0.999 71 V HN 0.830 nan 8.190 nan 0.000 0.424 72 G N 1.588 110.025 108.800 -0.605 0.000 2.658 72 G HA2 0.747 4.715 3.960 0.013 0.000 0.292 72 G HA3 0.747 4.715 3.960 0.013 0.000 0.292 72 G C -0.531 174.360 174.900 -0.015 0.000 1.320 72 G CA -0.426 44.282 45.100 -0.655 0.000 0.933 72 G HN 0.752 nan 8.290 nan 0.000 0.476 73 T N -2.198 112.479 114.554 0.204 0.000 2.829 73 T HA 0.670 5.028 4.350 0.013 0.000 0.282 73 T C -0.110 174.859 174.700 0.448 0.000 0.990 73 T CA -0.257 62.069 62.100 0.377 0.000 1.028 73 T CB 1.839 70.952 68.868 0.407 0.000 0.951 73 T HN 1.471 nan 8.240 nan 0.000 0.460 74 A N 1.870 124.917 122.820 0.379 0.000 3.127 74 A HA 0.795 5.123 4.320 0.013 0.000 0.319 74 A C -0.094 177.666 177.584 0.292 0.000 1.104 74 A CA -0.577 51.547 52.037 0.146 0.000 0.802 74 A CB -0.104 18.683 19.000 -0.356 0.000 1.193 74 A HN 1.466 nan 8.150 nan 0.000 0.479 75 A N 1.585 124.574 122.820 0.281 0.000 2.556 75 A HA 0.771 5.099 4.320 0.013 0.000 0.294 75 A C -0.563 177.151 177.584 0.217 0.000 1.091 75 A CA -0.599 51.566 52.037 0.213 0.000 0.704 75 A CB 0.737 19.818 19.000 0.135 0.000 1.300 75 A HN 0.483 nan 8.150 nan 0.000 0.406 76 I N 1.511 122.212 120.570 0.218 0.000 2.648 76 I HA 0.049 4.227 4.170 0.013 0.000 0.284 76 I C 0.205 176.425 176.117 0.173 0.000 1.153 76 I CA 0.300 61.711 61.300 0.186 0.000 1.426 76 I CB 1.034 39.227 38.000 0.322 0.000 1.381 76 I HN 0.297 nan 8.210 nan 0.000 0.571 77 V N 8.202 128.206 119.914 0.149 0.000 2.352 77 V HA -0.040 4.088 4.120 0.013 0.000 0.253 77 V C 1.217 177.377 176.094 0.109 0.000 1.083 77 V CA -0.206 62.166 62.300 0.120 0.000 0.993 77 V CB 0.628 32.512 31.823 0.101 0.000 1.111 77 V HN 0.600 nan 8.190 nan 0.000 0.490 78 L N 8.408 129.716 121.223 0.141 0.000 2.012 78 L HA -0.015 4.333 4.340 0.013 0.000 0.210 78 L C -0.344 176.660 176.870 0.223 0.000 1.073 78 L CA 2.466 57.450 54.840 0.239 0.000 0.748 78 L CB -1.031 41.173 42.059 0.242 0.000 0.891 78 L HN 0.456 nan 8.230 nan 0.000 0.431 79 P HA -0.105 nan 4.420 nan 0.000 0.221 79 P C 1.114 178.393 177.300 -0.035 0.000 1.145 79 P CA 1.725 64.702 63.100 -0.206 0.000 0.795 79 P CB -0.313 31.335 31.700 -0.086 0.000 0.775 80 T N -4.438 110.043 114.554 -0.121 0.000 3.144 80 T HA 0.508 4.866 4.350 0.013 0.000 0.249 80 T C 0.596 175.248 174.700 -0.080 0.000 1.089 80 T CA -0.190 61.801 62.100 -0.182 0.000 0.989 80 T CB -0.235 68.433 68.868 -0.334 0.000 0.992 80 T HN 0.006 nan 8.240 nan 0.000 0.540 81 A N 0.579 123.457 122.820 0.098 0.000 2.498 81 A HA 0.552 4.879 4.320 0.013 0.000 0.298 81 A C -0.670 177.028 177.584 0.189 0.000 1.075 81 A CA -0.858 51.229 52.037 0.084 0.000 0.714 81 A CB 0.816 19.832 19.000 0.026 0.000 1.299 81 A HN 0.428 nan 8.150 nan 0.000 0.407 82 H N 3.123 122.189 119.070 -0.007 0.000 3.004 82 H HA 0.071 4.634 4.556 0.013 0.000 0.316 82 H C -1.420 173.726 175.328 -0.303 0.000 1.014 82 H CA -0.449 55.492 56.048 -0.177 0.000 1.454 82 H CB 1.308 30.966 29.762 -0.172 0.000 1.472 82 H HN 0.384 nan 8.280 nan 0.000 0.571 83 P HA -0.141 nan 4.420 nan 0.000 0.218 83 P C 1.524 178.693 177.300 -0.219 0.000 1.149 83 P CA 0.652 63.421 63.100 -0.552 0.000 0.817 83 P CB 0.450 31.597 31.700 -0.923 0.000 0.785 84 V N 0.802 120.658 119.914 -0.098 0.000 2.379 84 V HA -0.141 3.987 4.120 0.013 0.000 0.245 84 V C 2.850 178.873 176.094 -0.118 0.000 1.044 84 V CA 1.559 63.782 62.300 -0.128 0.000 1.036 84 V CB -1.106 30.541 31.823 -0.293 0.000 0.664 84 V HN 0.036 nan 8.190 nan 0.000 0.453 85 R N -0.062 120.392 120.500 -0.076 0.000 2.091 85 R HA -0.202 4.146 4.340 0.013 0.000 0.238 85 R C 2.429 178.657 176.300 -0.119 0.000 1.136 85 R CA 1.758 57.791 56.100 -0.110 0.000 0.959 85 R CB -0.362 29.889 30.300 -0.081 0.000 0.856 85 R HN 0.619 nan 8.270 nan 0.000 0.437 86 Q N -0.066 119.695 119.800 -0.066 0.000 2.124 86 Q HA -0.103 4.245 4.340 0.013 0.000 0.202 86 Q C 2.225 178.100 176.000 -0.208 0.000 0.977 86 Q CA 1.428 57.170 55.803 -0.102 0.000 0.850 86 Q CB -0.136 28.701 28.738 0.166 0.000 0.901 86 Q HN 0.361 nan 8.270 nan 0.000 0.429 87 A N 1.505 124.259 122.820 -0.109 0.000 1.902 87 A HA -0.239 4.089 4.320 0.013 0.000 0.217 87 A C 1.851 179.426 177.584 -0.016 0.000 1.181 87 A CA 1.502 53.519 52.037 -0.033 0.000 0.623 87 A CB -0.409 18.491 19.000 -0.166 0.000 0.818 87 A HN 0.346 nan 8.150 nan 0.000 0.443 88 E N -0.187 119.943 120.200 -0.117 0.000 2.058 88 E HA -0.211 4.147 4.350 0.013 0.000 0.194 88 E C 1.568 178.037 176.600 -0.219 0.000 0.997 88 E CA 1.258 57.574 56.400 -0.141 0.000 0.801 88 E CB -0.224 29.387 29.700 -0.148 0.000 0.746 88 E HN 0.532 nan 8.360 nan 0.000 0.450 89 D N 0.237 120.428 120.400 -0.348 0.000 2.097 89 D HA -0.133 4.515 4.640 0.013 0.000 0.195 89 D C 2.150 178.064 176.300 -0.643 0.000 0.989 89 D CA 0.930 54.605 54.000 -0.541 0.000 0.827 89 D CB -0.174 40.092 40.800 -0.891 0.000 0.966 89 D HN 0.002 nan 8.370 nan 0.000 0.456 90 V N 1.766 121.284 119.914 -0.660 0.000 2.287 90 V HA -0.252 3.875 4.120 0.013 0.000 0.248 90 V C 2.111 178.018 176.094 -0.310 0.000 1.053 90 V CA 1.592 63.580 62.300 -0.520 0.000 1.027 90 V CB -0.543 31.058 31.823 -0.370 0.000 0.646 90 V HN 0.131 nan 8.190 nan 0.000 0.447 91 N N 0.146 118.745 118.700 -0.169 0.000 2.120 91 N HA -0.104 4.644 4.740 0.013 0.000 0.188 91 N C 1.779 177.214 175.510 -0.125 0.000 1.024 91 N CA 1.315 54.299 53.050 -0.111 0.000 0.852 91 N CB -0.526 37.954 38.487 -0.012 0.000 1.003 91 N HN 0.392 nan 8.380 nan 0.000 0.424 92 L N 0.569 121.692 121.223 -0.167 0.000 1.989 92 L HA -0.174 4.174 4.340 0.013 0.000 0.211 92 L C 2.241 178.993 176.870 -0.196 0.000 1.071 92 L CA 0.999 55.739 54.840 -0.166 0.000 0.749 92 L CB -0.522 41.429 42.059 -0.180 0.000 0.890 92 L HN 0.153 nan 8.230 nan 0.000 0.431 93 L N -0.570 120.472 121.223 -0.302 0.000 2.012 93 L HA -0.282 4.066 4.340 0.013 0.000 0.210 93 L C 2.356 179.112 176.870 -0.190 0.000 1.073 93 L CA 1.499 56.136 54.840 -0.339 0.000 0.748 93 L CB -0.644 40.954 42.059 -0.768 0.000 0.891 93 L HN 0.313 nan 8.230 nan 0.000 0.431 94 D N -0.712 119.610 120.400 -0.131 0.000 2.106 94 D HA -0.216 4.431 4.640 0.013 0.000 0.191 94 D C 2.287 178.527 176.300 -0.099 0.000 0.997 94 D CA 1.365 55.346 54.000 -0.031 0.000 0.834 94 D CB 0.069 40.866 40.800 -0.005 0.000 0.956 94 D HN 0.199 nan 8.370 nan 0.000 0.448 95 Q N -0.510 119.248 119.800 -0.071 0.000 1.990 95 Q HA -0.096 4.252 4.340 0.013 0.000 0.200 95 Q C 2.568 178.465 176.000 -0.173 0.000 0.980 95 Q CA 0.981 56.743 55.803 -0.068 0.000 0.832 95 Q CB -0.444 28.292 28.738 -0.004 0.000 0.897 95 Q HN 0.457 nan 8.270 nan 0.000 0.427 96 M N 0.680 120.194 119.600 -0.143 0.000 2.108 96 M HA -0.156 4.332 4.480 0.013 0.000 0.261 96 M C 2.229 178.429 176.300 -0.167 0.000 1.066 96 M CA 1.925 57.143 55.300 -0.136 0.000 1.107 96 M CB -0.355 32.176 32.600 -0.116 0.000 1.356 96 M HN 0.160 nan 8.290 nan 0.000 0.406 97 S N -0.780 114.809 115.700 -0.184 0.000 2.558 97 S HA 0.085 4.563 4.470 0.013 0.000 0.217 97 S C 0.623 175.054 174.600 -0.283 0.000 0.975 97 S CA -0.035 58.061 58.200 -0.173 0.000 0.912 97 S CB -0.210 62.932 63.200 -0.097 0.000 0.776 97 S HN 0.409 nan 8.310 nan 0.000 0.526 98 K N 0.661 120.746 120.400 -0.525 0.000 3.244 98 K HA -0.123 4.205 4.320 0.013 0.000 0.270 98 K C 0.730 176.879 176.600 -0.751 0.000 1.016 98 K CA 0.431 56.071 56.287 -1.079 0.000 0.754 98 K CB -1.868 30.262 32.500 -0.617 0.000 1.326 98 K HN 1.007 nan 8.250 nan 0.000 0.465 99 G N -0.312 108.217 108.800 -0.452 0.000 2.141 99 G HA2 -0.342 3.626 3.960 0.013 0.000 0.242 99 G HA3 -0.342 3.626 3.960 0.013 0.000 0.242 99 G C 0.429 175.338 174.900 0.015 0.000 0.982 99 G CA 0.369 45.463 45.100 -0.010 0.000 0.662 99 G HN 0.455 nan 8.290 nan 0.000 0.527 100 R N -0.911 119.575 120.500 -0.025 0.000 2.359 100 R HA 0.340 4.688 4.340 0.013 0.000 0.231 100 R C 0.501 176.822 176.300 0.034 0.000 0.913 100 R CA -0.268 55.828 56.100 -0.006 0.000 1.075 100 R CB 0.304 30.584 30.300 -0.033 0.000 1.087 100 R HN 0.341 nan 8.270 nan 0.000 0.515 101 F N 2.176 122.084 119.950 -0.069 0.000 2.404 101 F HA 0.306 4.841 4.527 0.014 0.000 0.345 101 F C -0.110 175.690 175.800 0.000 0.000 1.110 101 F CA -1.040 56.929 58.000 -0.051 0.000 1.130 101 F CB 0.632 39.609 39.000 -0.037 0.000 1.129 101 F HN -0.243 nan 8.300 nan 0.000 0.500 102 R N 6.674 126.625 120.500 -0.914 0.000 2.393 102 R HA 0.237 4.584 4.340 0.013 0.000 0.315 102 R C -1.476 174.390 176.300 -0.723 0.000 0.952 102 R CA -0.704 55.019 56.100 -0.628 0.000 0.842 102 R CB 1.228 31.141 30.300 -0.645 0.000 1.163 102 R HN 0.613 nan 8.270 nan 0.000 0.450 103 F N 2.848 122.577 119.950 -0.369 0.000 2.425 103 F HA 0.398 4.932 4.527 0.011 0.000 0.354 103 F C 0.234 176.202 175.800 0.279 0.000 1.162 103 F CA -1.593 56.377 58.000 -0.050 0.000 1.250 103 F CB 0.390 39.542 39.000 0.254 0.000 1.579 103 F HN 0.590 nan 8.300 nan 0.000 0.589 104 G N 6.465 115.460 108.800 0.324 0.000 2.390 104 G HA2 0.488 4.456 3.960 0.013 0.000 0.270 104 G HA3 0.488 4.456 3.960 0.013 0.000 0.270 104 G C -0.635 174.315 174.900 0.082 0.000 1.211 104 G CA -0.518 44.716 45.100 0.223 0.000 0.842 104 G HN 0.740 nan 8.290 nan 0.000 0.519 105 I N -0.322 120.238 120.570 -0.017 0.000 2.730 105 I HA 0.811 4.989 4.170 0.013 0.000 0.298 105 I C -0.089 176.031 176.117 0.006 0.000 1.089 105 I CA -1.149 60.133 61.300 -0.029 0.000 1.041 105 I CB 2.027 39.944 38.000 -0.140 0.000 1.235 105 I HN 0.631 nan 8.210 nan 0.000 0.423 106 C N 2.655 121.971 119.300 0.028 0.000 3.285 106 C HA 0.585 5.053 4.460 0.013 0.000 0.320 106 C C 1.237 176.220 174.990 -0.012 0.000 1.411 106 C CA -0.795 58.222 59.018 -0.002 0.000 1.429 106 C CB 2.152 29.916 27.740 0.040 0.000 1.812 106 C HN 1.031 nan 8.230 nan 0.000 0.454 107 R N 0.867 121.339 120.500 -0.046 0.000 2.193 107 R HA 0.414 4.762 4.340 0.013 0.000 0.213 107 R C 1.007 177.393 176.300 0.144 0.000 1.055 107 R CA 1.162 57.248 56.100 -0.022 0.000 0.995 107 R CB -0.242 30.001 30.300 -0.096 0.000 0.893 107 R HN 1.520 nan 8.270 nan 0.000 0.459 108 G N 0.378 109.260 108.800 0.137 0.000 3.067 108 G HA2 -0.155 3.813 3.960 0.013 0.000 0.686 108 G HA3 -0.155 3.813 3.960 0.013 0.000 0.686 108 G C -0.365 174.628 174.900 0.155 0.000 1.119 108 G CA -0.809 44.432 45.100 0.236 0.000 0.790 108 G HN 0.106 nan 8.290 nan 0.000 0.605 109 L N 1.302 122.554 121.223 0.048 0.000 2.416 109 L HA 0.506 4.854 4.340 0.013 0.000 0.216 109 L C 0.372 177.051 176.870 -0.319 0.000 1.098 109 L CA 0.511 55.203 54.840 -0.247 0.000 0.840 109 L CB -0.041 41.708 42.059 -0.515 0.000 0.981 109 L HN 0.588 nan 8.230 nan 0.000 0.462 110 Y N -0.846 119.546 120.300 0.152 0.000 2.331 110 Y HA 0.232 4.789 4.550 0.013 0.000 0.334 110 Y C 0.951 176.978 175.900 0.213 0.000 0.960 110 Y CA -0.939 57.218 58.100 0.095 0.000 1.130 110 Y CB 1.291 39.758 38.460 0.012 0.000 1.164 110 Y HN -0.054 nan 8.280 nan 0.000 0.458 111 D N 2.097 122.668 120.400 0.285 0.000 2.221 111 D HA -0.205 4.443 4.640 0.013 0.000 0.204 111 D C 1.852 178.374 176.300 0.370 0.000 0.982 111 D CA 1.802 55.977 54.000 0.292 0.000 0.857 111 D CB 0.375 41.263 40.800 0.145 0.000 0.934 111 D HN 0.703 nan 8.370 nan 0.000 0.475 112 K N -0.118 120.436 120.400 0.257 0.000 2.147 112 K HA -0.161 4.167 4.320 0.013 0.000 0.205 112 K C 1.239 178.072 176.600 0.388 0.000 1.049 112 K CA 1.461 57.891 56.287 0.238 0.000 0.936 112 K CB -0.110 32.264 32.500 -0.209 0.000 0.722 112 K HN 0.060 nan 8.250 nan 0.000 0.446 113 D N 0.773 121.345 120.400 0.285 0.000 2.117 113 D HA -0.088 4.559 4.640 0.013 0.000 0.198 113 D C 1.739 178.104 176.300 0.107 0.000 0.982 113 D CA 1.049 55.116 54.000 0.112 0.000 0.828 113 D CB -0.341 40.476 40.800 0.028 0.000 0.967 113 D HN 0.198 nan 8.370 nan 0.000 0.464 114 F N 0.663 120.726 119.950 0.188 0.000 2.146 114 F HA -0.077 4.458 4.527 0.013 0.000 0.298 114 F C 2.448 178.363 175.800 0.191 0.000 1.096 114 F CA 0.636 58.734 58.000 0.163 0.000 1.275 114 F CB -0.298 38.761 39.000 0.098 0.000 1.008 114 F HN -0.168 nan 8.300 nan 0.000 0.480 115 R N 0.862 121.599 120.500 0.396 0.000 2.094 115 R HA -0.154 4.194 4.340 0.013 0.000 0.239 115 R C 1.994 178.389 176.300 0.159 0.000 1.137 115 R CA 2.019 58.297 56.100 0.296 0.000 0.943 115 R CB -1.166 29.335 30.300 0.334 0.000 0.850 115 R HN 0.182 nan 8.270 nan 0.000 0.433 116 V N -0.130 119.820 119.914 0.060 0.000 2.323 116 V HA -0.120 4.008 4.120 0.013 0.000 0.244 116 V C 1.854 177.896 176.094 -0.086 0.000 1.041 116 V CA 1.722 63.930 62.300 -0.154 0.000 1.025 116 V CB -0.565 31.012 31.823 -0.410 0.000 0.656 116 V HN 0.188 nan 8.190 nan 0.000 0.451 117 F N 1.002 121.047 119.950 0.158 0.000 2.699 117 F HA 0.351 4.886 4.527 0.013 0.000 0.298 117 F C 1.777 177.676 175.800 0.165 0.000 1.154 117 F CA 0.604 58.673 58.000 0.116 0.000 1.457 117 F CB -0.948 38.057 39.000 0.008 0.000 1.106 117 F HN 0.295 nan 8.300 nan 0.000 0.585 118 G N 0.735 109.739 108.800 0.339 0.000 2.325 118 G HA2 -0.117 3.851 3.960 0.013 0.000 0.248 118 G HA3 -0.117 3.851 3.960 0.013 0.000 0.248 118 G C 0.050 175.089 174.900 0.231 0.000 1.108 118 G CA 0.247 45.596 45.100 0.416 0.000 0.881 118 G HN 0.512 nan 8.290 nan 0.000 0.494 119 T N -1.271 113.293 114.554 0.017 0.000 2.754 119 T HA 0.564 4.922 4.350 0.013 0.000 0.296 119 T C -1.701 172.780 174.700 -0.365 0.000 1.205 119 T CA 0.057 61.853 62.100 -0.506 0.000 1.009 119 T CB 1.996 70.761 68.868 -0.171 0.000 1.368 119 T HN 0.141 nan 8.240 nan 0.000 0.509 120 D N 1.998 122.116 120.400 -0.469 0.000 2.373 120 D HA 0.258 4.906 4.640 0.013 0.000 0.227 120 D C 1.003 177.139 176.300 -0.273 0.000 1.091 120 D CA -0.322 53.557 54.000 -0.202 0.000 0.840 120 D CB 1.000 41.703 40.800 -0.162 0.000 1.060 120 D HN 0.561 nan 8.370 nan 0.000 0.502 121 M N 2.722 121.994 119.600 -0.548 0.000 2.279 121 M HA -0.144 4.344 4.480 0.013 0.000 0.264 121 M C 0.527 176.491 176.300 -0.559 0.000 1.062 121 M CA 1.301 55.904 55.300 -1.162 0.000 1.099 121 M CB 0.311 32.263 32.600 -1.080 0.000 1.394 121 M HN 0.288 nan 8.290 nan 0.000 0.426 122 D N -0.192 120.044 120.400 -0.274 0.000 2.351 122 D HA -0.136 4.512 4.640 0.013 0.000 0.216 122 D C 0.908 177.121 176.300 -0.145 0.000 0.968 122 D CA 0.958 54.866 54.000 -0.153 0.000 0.899 122 D CB -0.515 40.260 40.800 -0.042 0.000 0.907 122 D HN 0.595 nan 8.370 nan 0.000 0.514 123 N N -0.020 118.567 118.700 -0.188 0.000 2.214 123 N HA -0.035 4.713 4.740 0.013 0.000 0.214 123 N C 1.607 176.977 175.510 -0.234 0.000 1.132 123 N CA -0.076 52.874 53.050 -0.167 0.000 0.856 123 N CB 0.386 38.792 38.487 -0.134 0.000 1.020 123 N HN -0.063 nan 8.380 nan 0.000 0.509 124 S N 0.527 116.066 115.700 -0.267 0.000 2.383 124 S HA -0.211 4.267 4.470 0.013 0.000 0.229 124 S C 1.935 176.387 174.600 -0.248 0.000 1.030 124 S CA 0.717 58.786 58.200 -0.219 0.000 1.002 124 S CB -0.177 62.877 63.200 -0.243 0.000 0.829 124 S HN 0.377 nan 8.310 nan 0.000 0.467 125 R N 1.265 121.614 120.500 -0.251 0.000 2.062 125 R HA 0.115 4.463 4.340 0.013 0.000 0.229 125 R C 2.524 178.631 176.300 -0.322 0.000 1.128 125 R CA 1.220 57.146 56.100 -0.289 0.000 0.960 125 R CB -0.846 29.323 30.300 -0.217 0.000 0.855 125 R HN 0.496 nan 8.270 nan 0.000 0.432 126 A N 0.971 123.624 122.820 -0.277 0.000 1.969 126 A HA -0.082 4.246 4.320 0.013 0.000 0.218 126 A C 2.159 179.424 177.584 -0.532 0.000 1.169 126 A CA 1.059 52.899 52.037 -0.328 0.000 0.635 126 A CB -0.438 18.405 19.000 -0.262 0.000 0.810 126 A HN 0.349 nan 8.150 nan 0.000 0.445 127 L N -1.432 119.433 121.223 -0.597 0.000 2.056 127 L HA -0.143 4.204 4.340 0.013 0.000 0.207 127 L C 2.792 179.227 176.870 -0.724 0.000 1.078 127 L CA 1.682 55.967 54.840 -0.925 0.000 0.749 127 L CB -0.423 41.040 42.059 -0.993 0.000 0.901 127 L HN 0.576 nan 8.230 nan 0.000 0.433 128 M N 0.258 119.577 119.600 -0.467 0.000 2.117 128 M HA -0.253 4.235 4.480 0.013 0.000 0.262 128 M C 1.881 178.072 176.300 -0.181 0.000 1.065 128 M CA 2.263 57.376 55.300 -0.312 0.000 1.114 128 M CB -0.161 32.190 32.600 -0.415 0.000 1.361 128 M HN 0.194 nan 8.290 nan 0.000 0.408 129 D N -0.419 119.821 120.400 -0.266 0.000 2.123 129 D HA -0.230 4.418 4.640 0.013 0.000 0.196 129 D C 2.137 178.623 176.300 0.311 0.000 0.992 129 D CA 1.789 55.854 54.000 0.109 0.000 0.833 129 D CB -0.338 40.514 40.800 0.087 0.000 0.954 129 D HN 0.559 nan 8.370 nan 0.000 0.455 130 C N -0.732 118.653 119.300 0.142 0.000 2.476 130 C HA 0.027 4.495 4.460 0.013 0.000 0.278 130 C C 2.583 177.887 174.990 0.524 0.000 1.274 130 C CA 0.297 59.493 59.018 0.296 0.000 1.713 130 C CB -1.803 26.046 27.740 0.182 0.000 2.039 130 C HN 0.564 nan 8.230 nan 0.000 0.484 131 W N -0.846 120.504 121.300 0.084 0.000 2.338 131 W HA -0.187 4.481 4.660 0.012 0.000 0.304 131 W C 2.599 179.212 176.519 0.156 0.000 1.212 131 W CA 1.210 58.617 57.345 0.102 0.000 1.264 131 W CB -0.838 28.679 29.460 0.094 0.000 1.142 131 W HN 0.482 nan 8.180 nan 0.000 0.512 132 Y N 2.266 122.815 120.300 0.415 0.000 2.097 132 Y HA -0.322 4.235 4.550 0.011 0.000 0.282 132 Y C 2.108 178.163 175.900 0.259 0.000 1.152 132 Y CA 2.289 60.614 58.100 0.374 0.000 1.136 132 Y CB -0.901 37.904 38.460 0.574 0.000 0.975 132 Y HN -0.160 nan 8.280 nan 0.000 0.498 133 D N 0.244 120.764 120.400 0.200 0.000 2.116 133 D HA -0.226 4.421 4.640 0.013 0.000 0.193 133 D C 2.393 178.660 176.300 -0.056 0.000 0.998 133 D CA 1.885 55.911 54.000 0.044 0.000 0.836 133 D CB -0.626 40.278 40.800 0.173 0.000 0.951 133 D HN 0.418 nan 8.370 nan 0.000 0.449 134 L N -0.016 121.216 121.223 0.015 0.000 2.046 134 L HA -0.165 4.183 4.340 0.013 0.000 0.208 134 L C 2.663 179.435 176.870 -0.165 0.000 1.077 134 L CA 0.947 55.773 54.840 -0.023 0.000 0.747 134 L CB -0.345 41.734 42.059 0.032 0.000 0.896 134 L HN 0.045 nan 8.230 nan 0.000 0.432 135 M N -0.507 118.935 119.600 -0.264 0.000 2.086 135 M HA -0.221 4.267 4.480 0.013 0.000 0.261 135 M C 2.350 178.052 176.300 -0.997 0.000 1.067 135 M CA 1.640 56.565 55.300 -0.625 0.000 1.116 135 M CB -0.325 32.014 32.600 -0.435 0.000 1.348 135 M HN 0.005 nan 8.290 nan 0.000 0.407 136 K N 0.855 120.857 120.400 -0.664 0.000 2.148 136 K HA -0.166 4.162 4.320 0.013 0.000 0.204 136 K C 1.701 178.202 176.600 -0.166 0.000 1.050 136 K CA 1.519 57.576 56.287 -0.384 0.000 0.942 136 K CB -0.227 31.977 32.500 -0.493 0.000 0.724 136 K HN 0.412 nan 8.250 nan 0.000 0.446 137 E N -0.786 119.318 120.200 -0.159 0.000 2.077 137 E HA -0.155 4.203 4.350 0.013 0.000 0.193 137 E C 1.863 178.451 176.600 -0.019 0.000 0.989 137 E CA 1.510 57.883 56.400 -0.045 0.000 0.800 137 E CB -0.488 29.200 29.700 -0.020 0.000 0.746 137 E HN 0.422 nan 8.360 nan 0.000 0.452 138 G N 0.254 108.989 108.800 -0.110 0.000 2.421 138 G HA2 -0.242 3.725 3.960 0.013 0.000 0.216 138 G HA3 -0.242 3.725 3.960 0.013 0.000 0.216 138 G C 1.215 176.154 174.900 0.066 0.000 1.171 138 G CA 0.834 45.897 45.100 -0.062 0.000 0.775 138 G HN 0.241 nan 8.290 nan 0.000 0.543 139 F N 1.357 121.317 119.950 0.018 0.000 2.126 139 F HA -0.080 4.455 4.527 0.014 0.000 0.299 139 F C 2.465 178.285 175.800 0.033 0.000 1.096 139 F CA 1.040 59.057 58.000 0.028 0.000 1.255 139 F CB -1.146 37.884 39.000 0.050 0.000 0.997 139 F HN 0.208 nan 8.300 nan 0.000 0.479 140 N N -0.605 118.230 118.700 0.226 0.000 2.135 140 N HA -0.122 4.626 4.740 0.013 0.000 0.186 140 N C 1.522 177.106 175.510 0.123 0.000 1.027 140 N CA 1.145 54.283 53.050 0.147 0.000 0.849 140 N CB 0.058 38.613 38.487 0.113 0.000 1.002 140 N HN 0.178 nan 8.380 nan 0.000 0.425 141 E N -0.862 119.415 120.200 0.128 0.000 2.413 141 E HA 0.137 4.494 4.350 0.013 0.000 0.203 141 E C 1.165 177.896 176.600 0.219 0.000 0.957 141 E CA 0.423 56.920 56.400 0.162 0.000 0.950 141 E CB 0.773 30.574 29.700 0.169 0.000 0.957 141 E HN 0.392 nan 8.360 nan 0.000 0.497 142 G N 0.562 109.438 108.800 0.127 0.000 2.159 142 G HA2 -0.252 3.716 3.960 0.013 0.000 0.227 142 G HA3 -0.252 3.716 3.960 0.013 0.000 0.227 142 G C -0.228 174.482 174.900 -0.317 0.000 0.986 142 G CA 0.209 45.286 45.100 -0.037 0.000 0.651 142 G HN 0.195 nan 8.290 nan 0.000 0.523 143 Y N -0.932 119.387 120.300 0.032 0.000 2.581 143 Y HA 0.707 5.265 4.550 0.012 0.000 0.337 143 Y C 0.106 176.029 175.900 0.039 0.000 1.108 143 Y CA -1.121 56.999 58.100 0.034 0.000 1.033 143 Y CB 1.684 40.165 38.460 0.034 0.000 1.318 143 Y HN 0.140 nan 8.280 nan 0.000 0.459 144 I N 1.826 122.536 120.570 0.233 0.000 2.686 144 I HA 0.859 5.037 4.170 0.013 0.000 0.295 144 I C -0.958 175.348 176.117 0.316 0.000 1.114 144 I CA -1.021 60.412 61.300 0.221 0.000 1.038 144 I CB 2.217 40.343 38.000 0.210 0.000 1.238 144 I HN 0.663 nan 8.210 nan 0.000 0.420 145 A N 3.901 126.821 122.820 0.167 0.000 2.475 145 A HA 0.979 5.306 4.320 0.013 0.000 0.301 145 A C -1.319 176.048 177.584 -0.363 0.000 1.059 145 A CA -0.604 51.431 52.037 -0.005 0.000 0.710 145 A CB 1.994 21.000 19.000 0.010 0.000 1.288 145 A HN 0.889 nan 8.150 nan 0.000 0.408 146 A N 0.797 123.128 122.820 -0.815 0.000 2.393 146 A HA 0.741 5.069 4.320 0.013 0.000 0.306 146 A C -1.236 176.114 177.584 -0.390 0.000 1.050 146 A CA -0.257 51.351 52.037 -0.714 0.000 0.724 146 A CB 1.469 19.759 19.000 -1.184 0.000 1.248 146 A HN 0.750 nan 8.150 nan 0.000 0.424 147 D N 1.327 121.610 120.400 -0.195 0.000 2.968 147 D HA 0.253 4.901 4.640 0.013 0.000 0.301 147 D C -0.516 175.753 176.300 -0.052 0.000 1.226 147 D CA -0.115 53.825 54.000 -0.100 0.000 0.746 147 D CB 0.018 40.779 40.800 -0.066 0.000 1.278 147 D HN 0.713 nan 8.370 nan 0.000 0.544 148 N N -1.671 117.006 118.700 -0.038 0.000 2.701 148 N HA 0.274 5.022 4.740 0.013 0.000 0.290 148 N C 0.919 176.403 175.510 -0.044 0.000 1.338 148 N CA -0.729 52.312 53.050 -0.014 0.000 0.799 148 N CB 0.894 39.412 38.487 0.051 0.000 1.491 148 N HN -0.154 nan 8.380 nan 0.000 0.540 149 E N -1.288 118.822 120.200 -0.149 0.000 2.171 149 E HA -0.270 4.087 4.350 0.013 0.000 0.197 149 E C 0.517 176.942 176.600 -0.292 0.000 0.997 149 E CA 1.521 57.750 56.400 -0.286 0.000 0.810 149 E CB -0.102 29.265 29.700 -0.556 0.000 0.738 149 E HN 0.537 nan 8.360 nan 0.000 0.467 150 H N -1.591 117.545 119.070 0.110 0.000 2.553 150 H HA 0.297 4.861 4.556 0.013 0.000 0.276 150 H C 0.982 176.450 175.328 0.233 0.000 0.979 150 H CA 0.526 56.666 56.048 0.154 0.000 1.268 150 H CB 1.093 30.948 29.762 0.156 0.000 1.450 150 H HN 0.133 nan 8.280 nan 0.000 0.527 151 I N 0.273 121.015 120.570 0.287 0.000 2.882 151 I HA 0.249 4.426 4.170 0.013 0.000 0.298 151 I C -1.752 174.404 176.117 0.066 0.000 1.462 151 I CA -0.681 60.759 61.300 0.234 0.000 1.000 151 I CB 2.436 40.595 38.000 0.265 0.000 1.340 151 I HN -0.129 nan 8.210 nan 0.000 0.462 152 K N 6.685 127.128 120.400 0.072 0.000 2.525 152 K HA 0.647 4.975 4.320 0.013 0.000 0.254 152 K C -1.804 174.849 176.600 0.087 0.000 0.934 152 K CA -0.556 55.703 56.287 -0.047 0.000 0.802 152 K CB 2.595 35.105 32.500 0.018 0.000 1.295 152 K HN 0.473 nan 8.250 nan 0.000 0.433 153 F N -0.763 119.225 119.950 0.064 0.000 2.703 153 F HA 0.524 5.059 4.527 0.012 0.000 0.308 153 F C -3.062 172.767 175.800 0.048 0.000 1.126 153 F CA -2.422 55.615 58.000 0.063 0.000 0.959 153 F CB 0.501 39.547 39.000 0.076 0.000 1.297 153 F HN 0.237 nan 8.300 nan 0.000 0.441 154 P HA 0.153 nan 4.420 nan 0.000 0.274 154 P C -1.083 176.373 177.300 0.259 0.000 1.246 154 P CA -0.520 62.691 63.100 0.185 0.000 0.795 154 P CB 1.131 32.914 31.700 0.137 0.000 1.006 155 K N 1.196 121.697 120.400 0.168 0.000 2.448 155 K HA 0.173 4.501 4.320 0.013 0.000 0.278 155 K C -0.159 176.575 176.600 0.222 0.000 1.009 155 K CA -0.109 56.298 56.287 0.199 0.000 0.995 155 K CB -0.342 32.231 32.500 0.121 0.000 0.917 155 K HN 0.365 nan 8.250 nan 0.000 0.481 156 I N 0.313 121.036 120.570 0.255 0.000 2.689 156 I HA 0.238 4.415 4.170 0.013 0.000 0.299 156 I C -0.586 175.629 176.117 0.162 0.000 1.059 156 I CA -0.889 60.515 61.300 0.173 0.000 1.055 156 I CB 1.709 39.737 38.000 0.047 0.000 1.243 156 I HN 0.618 nan 8.210 nan 0.000 0.425 157 Q N 3.237 123.050 119.800 0.023 0.000 2.271 157 Q HA 0.280 4.628 4.340 0.013 0.000 0.273 157 Q C -1.066 174.769 176.000 -0.275 0.000 1.051 157 Q CA -0.369 55.196 55.803 -0.397 0.000 0.901 157 Q CB 0.822 29.396 28.738 -0.274 0.000 1.174 157 Q HN 0.764 nan 8.270 nan 0.000 0.385 158 L N 5.709 126.735 121.223 -0.328 0.000 2.265 158 L HA 0.372 4.720 4.340 0.013 0.000 0.288 158 L C -1.172 175.598 176.870 -0.166 0.000 1.058 158 L CA 0.009 54.737 54.840 -0.185 0.000 0.809 158 L CB 0.858 42.844 42.059 -0.123 0.000 1.179 158 L HN 0.617 nan 8.230 nan 0.000 0.429 159 N N 6.342 124.967 118.700 -0.125 0.000 2.417 159 N HA 0.588 5.336 4.740 0.013 0.000 0.300 159 N C -2.579 172.884 175.510 -0.078 0.000 1.102 159 N CA -1.331 51.660 53.050 -0.098 0.000 0.886 159 N CB 1.410 39.843 38.487 -0.090 0.000 1.203 159 N HN 0.450 nan 8.380 nan 0.000 0.496 160 P HA 0.150 nan 4.420 nan 0.000 0.293 160 P C -0.143 177.139 177.300 -0.029 0.000 1.304 160 P CA -0.319 62.753 63.100 -0.046 0.000 0.767 160 P CB 0.406 32.085 31.700 -0.035 0.000 1.247 161 S N -1.112 114.578 115.700 -0.017 0.000 2.608 161 S HA 0.475 4.953 4.470 0.013 0.000 0.261 161 S C 0.332 174.946 174.600 0.024 0.000 1.314 161 S CA -0.670 57.531 58.200 0.002 0.000 0.992 161 S CB -0.203 62.996 63.200 -0.002 0.000 0.935 161 S HN 0.664 nan 8.310 nan 0.000 0.564 162 A N 0.802 123.643 122.820 0.035 0.000 2.409 162 A HA 0.379 4.707 4.320 0.013 0.000 0.262 162 A C 0.466 178.067 177.584 0.029 0.000 1.113 162 A CA -0.561 51.485 52.037 0.015 0.000 0.790 162 A CB -0.466 18.525 19.000 -0.015 0.000 1.046 162 A HN 0.999 nan 8.150 nan 0.000 0.496 163 Y N 2.912 123.182 120.300 -0.050 0.000 2.145 163 Y HA -0.080 4.477 4.550 0.012 0.000 0.286 163 Y C 1.254 177.140 175.900 -0.023 0.000 1.145 163 Y CA 2.363 60.444 58.100 -0.032 0.000 1.148 163 Y CB 0.047 38.488 38.460 -0.031 0.000 0.981 163 Y HN 0.522 nan 8.280 nan 0.000 0.507 164 T N 3.201 117.805 114.554 0.083 0.000 2.806 164 T HA 0.065 4.423 4.350 0.013 0.000 0.290 164 T C -0.516 174.174 174.700 -0.017 0.000 0.966 164 T CA -0.714 61.405 62.100 0.031 0.000 1.060 164 T CB 1.127 70.045 68.868 0.084 0.000 0.927 164 T HN 0.084 nan 8.240 nan 0.000 0.485 165 Q N 1.646 121.433 119.800 -0.022 0.000 2.263 165 Q HA 0.148 4.495 4.340 0.013 0.000 0.289 165 Q C 1.291 177.315 176.000 0.039 0.000 1.061 165 Q CA 1.308 57.113 55.803 0.004 0.000 0.927 165 Q CB 0.215 28.956 28.738 0.004 0.000 1.154 165 Q HN 1.146 nan 8.270 nan 0.000 0.378 166 G N 2.932 111.775 108.800 0.072 0.000 2.162 166 G HA2 -0.219 3.748 3.960 0.013 0.000 0.260 166 G HA3 -0.219 3.748 3.960 0.013 0.000 0.260 166 G C 0.540 175.518 174.900 0.130 0.000 0.976 166 G CA 0.429 45.607 45.100 0.130 0.000 0.655 166 G HN 1.586 nan 8.290 nan 0.000 0.533 167 G N -1.264 107.510 108.800 -0.043 0.000 2.712 167 G HA2 0.449 4.417 3.960 0.013 0.000 0.683 167 G HA3 0.449 4.417 3.960 0.013 0.000 0.683 167 G C 0.383 175.125 174.900 -0.263 0.000 1.320 167 G CA 0.789 45.606 45.100 -0.471 0.000 0.847 167 G HN 2.205 nan 8.290 nan 0.000 0.553 168 A N 1.415 124.039 122.820 -0.325 0.000 2.531 168 A HA 0.599 4.927 4.320 0.013 0.000 0.236 168 A C -1.212 176.447 177.584 0.124 0.000 1.062 168 A CA 0.164 52.199 52.037 -0.004 0.000 0.760 168 A CB -0.283 18.811 19.000 0.156 0.000 0.995 168 A HN 0.871 nan 8.150 nan 0.000 0.501 169 P HA 0.159 nan 4.420 nan 0.000 0.263 169 P C -0.503 176.974 177.300 0.296 0.000 1.195 169 P CA 0.158 63.368 63.100 0.184 0.000 0.762 169 P CB 0.402 32.216 31.700 0.190 0.000 0.799 170 V N 5.693 125.734 119.914 0.211 0.000 2.509 170 V HA 0.252 4.380 4.120 0.013 0.000 0.284 170 V C -0.173 175.904 176.094 -0.029 0.000 1.047 170 V CA -0.025 62.395 62.300 0.199 0.000 0.952 170 V CB 0.222 32.193 31.823 0.246 0.000 0.988 170 V HN 0.400 nan 8.190 nan 0.000 0.469 171 Y N 2.313 122.619 120.300 0.010 0.000 2.499 171 Y HA 0.664 5.221 4.550 0.012 0.000 0.347 171 Y C -0.128 175.744 175.900 -0.047 0.000 0.987 171 Y CA -0.957 57.133 58.100 -0.017 0.000 1.044 171 Y CB 2.271 40.733 38.460 0.003 0.000 1.245 171 Y HN 0.309 nan 8.280 nan 0.000 0.461 172 V N 3.333 123.288 119.914 0.068 0.000 2.409 172 V HA 0.320 4.448 4.120 0.013 0.000 0.291 172 V C -0.515 175.585 176.094 0.011 0.000 1.020 172 V CA -1.105 61.225 62.300 0.051 0.000 0.848 172 V CB 1.415 33.303 31.823 0.109 0.000 0.990 172 V HN 0.533 nan 8.190 nan 0.000 0.430 173 V N 4.693 124.599 119.914 -0.013 0.000 2.446 173 V HA 0.568 4.695 4.120 0.013 0.000 0.276 173 V C 0.641 176.711 176.094 -0.040 0.000 1.030 173 V CA 0.421 62.694 62.300 -0.044 0.000 1.033 173 V CB 0.742 32.548 31.823 -0.029 0.000 0.993 173 V HN 1.040 nan 8.190 nan 0.000 0.477 174 A N 4.874 127.663 122.820 -0.052 0.000 2.422 174 A HA 0.883 5.211 4.320 0.013 0.000 0.302 174 A C -0.025 177.518 177.584 -0.070 0.000 1.041 174 A CA -0.439 51.573 52.037 -0.042 0.000 0.708 174 A CB 1.678 20.681 19.000 0.004 0.000 1.257 174 A HN 0.991 nan 8.150 nan 0.000 0.414 175 E N 0.008 120.165 120.200 -0.072 0.000 2.798 175 E HA 0.183 4.540 4.350 0.013 0.000 0.170 175 E C -0.253 176.301 176.600 -0.076 0.000 0.912 175 E CA 0.405 56.752 56.400 -0.089 0.000 1.349 175 E CB -0.546 29.081 29.700 -0.121 0.000 1.023 175 E HN 0.740 nan 8.360 nan 0.000 0.475 176 S N -0.791 114.874 115.700 -0.057 0.000 2.600 176 S HA 0.817 5.295 4.470 0.013 0.000 0.300 176 S C 1.260 175.847 174.600 -0.021 0.000 1.087 176 S CA -0.484 57.688 58.200 -0.045 0.000 0.965 176 S CB 1.709 64.878 63.200 -0.051 0.000 1.089 176 S HN 0.348 nan 8.310 nan 0.000 0.496 177 A N 1.888 124.698 122.820 -0.016 0.000 1.933 177 A HA -0.048 4.280 4.320 0.013 0.000 0.218 177 A C 2.335 179.930 177.584 0.019 0.000 1.175 177 A CA 2.104 54.142 52.037 0.001 0.000 0.628 177 A CB -1.557 17.441 19.000 -0.004 0.000 0.814 177 A HN 1.441 nan 8.150 nan 0.000 0.444 178 S N -1.256 114.451 115.700 0.012 0.000 2.402 178 S HA -0.109 4.369 4.470 0.013 0.000 0.229 178 S C 1.727 176.367 174.600 0.067 0.000 1.021 178 S CA 1.797 60.015 58.200 0.031 0.000 0.974 178 S CB -0.873 62.331 63.200 0.007 0.000 0.800 178 S HN 0.464 nan 8.310 nan 0.000 0.484 179 T N 1.803 116.380 114.554 0.038 0.000 2.978 179 T HA 0.023 4.381 4.350 0.013 0.000 0.262 179 T C 1.913 176.708 174.700 0.159 0.000 1.063 179 T CA 1.479 63.620 62.100 0.068 0.000 1.140 179 T CB -0.718 68.134 68.868 -0.027 0.000 0.886 179 T HN 0.515 nan 8.240 nan 0.000 0.470 180 T N 2.274 116.893 114.554 0.110 0.000 2.652 180 T HA -0.129 4.229 4.350 0.013 0.000 0.267 180 T C 1.926 176.710 174.700 0.140 0.000 1.039 180 T CA 1.400 63.592 62.100 0.153 0.000 1.153 180 T CB -0.265 68.662 68.868 0.097 0.000 0.863 180 T HN 0.508 nan 8.240 nan 0.000 0.428 181 E N -0.437 119.809 120.200 0.075 0.000 2.077 181 E HA -0.136 4.222 4.350 0.013 0.000 0.193 181 E C 1.869 178.468 176.600 -0.002 0.000 0.989 181 E CA 1.008 57.411 56.400 0.004 0.000 0.800 181 E CB -0.189 29.529 29.700 0.030 0.000 0.746 181 E HN 0.581 nan 8.360 nan 0.000 0.452 182 W N 1.401 122.653 121.300 -0.080 0.000 2.335 182 W HA -0.273 4.396 4.660 0.015 0.000 0.311 182 W C 2.374 178.808 176.519 -0.142 0.000 1.213 182 W CA 2.401 59.688 57.345 -0.096 0.000 1.274 182 W CB -0.391 29.020 29.460 -0.080 0.000 1.148 182 W HN 0.050 nan 8.180 nan 0.000 0.498 183 A N 0.441 123.322 122.820 0.100 0.000 1.902 183 A HA -0.077 4.251 4.320 0.013 0.000 0.217 183 A C 2.076 179.536 177.584 -0.206 0.000 1.181 183 A CA 2.634 54.654 52.037 -0.027 0.000 0.623 183 A CB -1.592 17.559 19.000 0.252 0.000 0.818 183 A HN 0.432 nan 8.150 nan 0.000 0.443 184 A N -0.020 122.588 122.820 -0.353 0.000 1.908 184 A HA -0.201 4.126 4.320 0.013 0.000 0.218 184 A C 1.836 179.029 177.584 -0.651 0.000 1.181 184 A CA 1.692 53.170 52.037 -0.931 0.000 0.627 184 A CB -0.625 17.732 19.000 -1.071 0.000 0.818 184 A HN 0.648 nan 8.150 nan 0.000 0.445 185 E N -0.908 118.940 120.200 -0.586 0.000 2.331 185 E HA -0.163 4.195 4.350 0.013 0.000 0.199 185 E C 1.834 178.084 176.600 -0.584 0.000 1.008 185 E CA 0.960 56.879 56.400 -0.802 0.000 0.843 185 E CB -0.087 29.310 29.700 -0.505 0.000 0.761 185 E HN 0.538 nan 8.360 nan 0.000 0.507 186 R N -1.114 119.051 120.500 -0.559 0.000 2.365 186 R HA 0.120 4.467 4.340 0.013 0.000 0.223 186 R C 0.949 176.832 176.300 -0.694 0.000 0.899 186 R CA 0.471 56.288 56.100 -0.472 0.000 1.059 186 R CB 1.018 30.935 30.300 -0.639 0.000 1.086 186 R HN 0.188 nan 8.270 nan 0.000 0.522 187 G N 1.327 109.493 108.800 -1.056 0.000 2.153 187 G HA2 -0.274 3.694 3.960 0.013 0.000 0.252 187 G HA3 -0.274 3.694 3.960 0.013 0.000 0.252 187 G C -0.069 174.497 174.900 -0.557 0.000 0.994 187 G CA -0.042 44.220 45.100 -1.397 0.000 0.698 187 G HN 0.147 nan 8.290 nan 0.000 0.521 188 L N 1.656 122.682 121.223 -0.328 0.000 2.312 188 L HA 0.443 4.791 4.340 0.013 0.000 0.281 188 L C -1.460 175.279 176.870 -0.219 0.000 1.070 188 L CA -2.336 52.342 54.840 -0.270 0.000 0.805 188 L CB 1.354 43.255 42.059 -0.265 0.000 1.174 188 L HN -0.058 nan 8.230 nan 0.000 0.434 189 P HA 0.115 nan 4.420 nan 0.000 0.271 189 P C -0.951 176.217 177.300 -0.219 0.000 1.218 189 P CA -0.049 62.718 63.100 -0.555 0.000 0.780 189 P CB 0.843 32.109 31.700 -0.722 0.000 0.901 190 M N 2.162 121.780 119.600 0.030 0.000 2.598 190 M HA 0.461 4.948 4.480 0.013 0.000 0.317 190 M C 0.221 176.519 176.300 -0.002 0.000 1.201 190 M CA -0.815 54.493 55.300 0.013 0.000 0.971 190 M CB 1.405 33.962 32.600 -0.072 0.000 1.657 190 M HN 0.162 nan 8.290 nan 0.000 0.470 191 I N 2.651 123.173 120.570 -0.079 0.000 2.355 191 I HA 0.357 4.535 4.170 0.013 0.000 0.288 191 I C -0.690 175.318 176.117 -0.181 0.000 0.999 191 I CA -0.473 60.712 61.300 -0.192 0.000 1.163 191 I CB 1.085 38.879 38.000 -0.345 0.000 1.316 191 I HN 0.474 nan 8.210 nan 0.000 0.454 192 L N 4.423 125.530 121.223 -0.193 0.000 2.375 192 L HA 0.318 4.666 4.340 0.013 0.000 0.271 192 L C 0.800 177.561 176.870 -0.181 0.000 1.107 192 L CA -0.207 54.524 54.840 -0.182 0.000 0.806 192 L CB 1.560 43.505 42.059 -0.189 0.000 1.146 192 L HN 0.579 nan 8.230 nan 0.000 0.447 193 S N 2.028 117.616 115.700 -0.187 0.000 2.572 193 S HA 0.061 4.539 4.470 0.013 0.000 0.279 193 S C 0.779 175.249 174.600 -0.217 0.000 1.341 193 S CA -0.533 57.512 58.200 -0.258 0.000 1.043 193 S CB 0.421 63.436 63.200 -0.308 0.000 0.887 193 S HN 0.686 nan 8.310 nan 0.000 0.516 194 W N 5.669 126.936 121.300 -0.055 0.000 3.290 194 W HA 0.209 4.876 4.660 0.012 0.000 0.287 194 W C 0.881 177.422 176.519 0.037 0.000 1.288 194 W CA -0.141 57.188 57.345 -0.027 0.000 1.725 194 W CB -0.766 28.707 29.460 0.021 0.000 1.103 194 W HN 0.694 nan 8.180 nan 0.000 0.670 195 I N 0.439 120.688 120.570 -0.534 0.000 3.883 195 I HA 0.253 4.430 4.170 0.013 0.000 0.326 195 I C 0.601 176.621 176.117 -0.163 0.000 1.283 195 I CA -0.158 60.935 61.300 -0.346 0.000 1.161 195 I CB -0.503 37.162 38.000 -0.557 0.000 1.012 195 I HN -0.134 nan 8.210 nan 0.000 0.421 196 I N 0.073 120.569 120.570 -0.123 0.000 2.822 196 I HA 0.556 4.734 4.170 0.013 0.000 0.312 196 I C -0.432 175.681 176.117 -0.005 0.000 1.011 196 I CA -0.985 60.273 61.300 -0.069 0.000 1.105 196 I CB 1.422 39.368 38.000 -0.090 0.000 1.291 196 I HN 0.056 nan 8.210 nan 0.000 0.474 197 N N 1.125 119.833 118.700 0.015 0.000 2.448 197 N HA 0.292 5.039 4.740 0.013 0.000 0.274 197 N C 0.560 176.104 175.510 0.057 0.000 1.239 197 N CA -0.459 52.620 53.050 0.049 0.000 0.982 197 N CB 0.199 38.716 38.487 0.050 0.000 1.199 197 N HN 0.678 nan 8.380 nan 0.000 0.576 198 T N -1.066 113.534 114.554 0.077 0.000 2.699 198 T HA -0.240 4.118 4.350 0.013 0.000 0.268 198 T C 1.377 176.115 174.700 0.064 0.000 1.036 198 T CA 2.135 64.277 62.100 0.070 0.000 1.147 198 T CB -0.730 68.186 68.868 0.080 0.000 0.862 198 T HN 0.744 nan 8.240 nan 0.000 0.446 199 H N 1.151 120.219 119.070 -0.004 0.000 2.326 199 H HA -0.009 4.555 4.556 0.014 0.000 0.301 199 H C 2.215 177.531 175.328 -0.021 0.000 1.081 199 H CA 1.736 57.777 56.048 -0.011 0.000 1.334 199 H CB -0.053 29.702 29.762 -0.012 0.000 1.385 199 H HN 0.451 nan 8.280 nan 0.000 0.504 200 E N 0.364 120.583 120.200 0.031 0.000 2.077 200 E HA -0.168 4.190 4.350 0.013 0.000 0.193 200 E C 2.149 178.697 176.600 -0.087 0.000 0.989 200 E CA 1.128 57.505 56.400 -0.037 0.000 0.800 200 E CB 0.046 29.745 29.700 -0.001 0.000 0.746 200 E HN 0.495 nan 8.360 nan 0.000 0.452 201 K N 0.942 121.299 120.400 -0.071 0.000 2.026 201 K HA -0.185 4.143 4.320 0.013 0.000 0.208 201 K C 2.226 178.757 176.600 -0.115 0.000 1.048 201 K CA 1.210 57.442 56.287 -0.091 0.000 0.929 201 K CB -0.106 32.356 32.500 -0.063 0.000 0.713 201 K HN -0.040 nan 8.250 nan 0.000 0.439 202 K N 0.790 121.121 120.400 -0.114 0.000 2.097 202 K HA -0.102 4.226 4.320 0.013 0.000 0.205 202 K C 2.078 178.592 176.600 -0.144 0.000 1.050 202 K CA 1.186 57.400 56.287 -0.122 0.000 0.938 202 K CB -0.056 32.376 32.500 -0.114 0.000 0.718 202 K HN 0.118 nan 8.250 nan 0.000 0.442 203 A N 1.118 123.821 122.820 -0.195 0.000 1.930 203 A HA -0.204 4.124 4.320 0.013 0.000 0.217 203 A C 2.071 179.595 177.584 -0.100 0.000 1.175 203 A CA 1.519 53.455 52.037 -0.168 0.000 0.627 203 A CB -0.533 18.340 19.000 -0.213 0.000 0.815 203 A HN 0.580 nan 8.150 nan 0.000 0.443 204 Q N -0.917 118.823 119.800 -0.100 0.000 2.079 204 Q HA -0.116 4.231 4.340 0.013 0.000 0.200 204 Q C 1.854 177.811 176.000 -0.071 0.000 0.974 204 Q CA 1.126 56.883 55.803 -0.077 0.000 0.840 204 Q CB -0.146 28.535 28.738 -0.095 0.000 0.898 204 Q HN 0.430 nan 8.270 nan 0.000 0.430 205 L N 1.533 122.683 121.223 -0.122 0.000 2.017 205 L HA -0.180 4.168 4.340 0.013 0.000 0.208 205 L C 1.875 178.734 176.870 -0.019 0.000 1.073 205 L CA 1.823 56.581 54.840 -0.135 0.000 0.745 205 L CB -1.227 40.717 42.059 -0.191 0.000 0.894 205 L HN 0.317 nan 8.230 nan 0.000 0.432 206 D N -0.603 119.778 120.400 -0.032 0.000 2.123 206 D HA -0.217 4.431 4.640 0.013 0.000 0.196 206 D C 2.259 178.567 176.300 0.015 0.000 0.992 206 D CA 0.938 54.934 54.000 -0.008 0.000 0.833 206 D CB -0.118 40.662 40.800 -0.033 0.000 0.954 206 D HN 0.177 nan 8.370 nan 0.000 0.455 207 L N -0.184 121.045 121.223 0.010 0.000 1.989 207 L HA -0.219 4.129 4.340 0.013 0.000 0.211 207 L C 2.366 179.262 176.870 0.043 0.000 1.071 207 L CA 1.498 56.349 54.840 0.019 0.000 0.749 207 L CB -0.657 41.408 42.059 0.011 0.000 0.890 207 L HN 0.021 nan 8.230 nan 0.000 0.431 208 Y N 0.504 120.771 120.300 -0.055 0.000 2.081 208 Y HA -0.361 4.195 4.550 0.011 0.000 0.280 208 Y C 2.465 178.359 175.900 -0.010 0.000 1.163 208 Y CA 2.339 60.412 58.100 -0.045 0.000 1.135 208 Y CB -0.367 38.037 38.460 -0.094 0.000 0.970 208 Y HN 0.348 nan 8.280 nan 0.000 0.498 209 N N 0.523 119.342 118.700 0.198 0.000 2.223 209 N HA -0.160 4.587 4.740 0.013 0.000 0.185 209 N C 1.688 177.224 175.510 0.042 0.000 1.016 209 N CA 1.586 54.725 53.050 0.149 0.000 0.863 209 N CB -0.363 38.208 38.487 0.141 0.000 0.983 209 N HN 0.586 nan 8.380 nan 0.000 0.429 210 E N 0.227 120.439 120.200 0.019 0.000 2.049 210 E HA -0.143 4.215 4.350 0.013 0.000 0.198 210 E C 1.908 178.509 176.600 0.002 0.000 1.007 210 E CA 1.300 57.705 56.400 0.008 0.000 0.809 210 E CB -0.014 29.688 29.700 0.004 0.000 0.749 210 E HN 0.082 nan 8.360 nan 0.000 0.450 211 V N 1.153 121.046 119.914 -0.035 0.000 2.307 211 V HA -0.245 3.882 4.120 0.013 0.000 0.245 211 V C 2.299 178.394 176.094 0.001 0.000 1.045 211 V CA 1.751 64.039 62.300 -0.021 0.000 1.024 211 V CB -0.753 31.010 31.823 -0.100 0.000 0.651 211 V HN 0.324 nan 8.190 nan 0.000 0.449 212 A N 0.200 122.928 122.820 -0.153 0.000 1.877 212 A HA -0.238 4.090 4.320 0.013 0.000 0.216 212 A C 2.410 180.087 177.584 0.156 0.000 1.186 212 A CA 2.589 54.609 52.037 -0.029 0.000 0.620 212 A CB -1.117 17.776 19.000 -0.177 0.000 0.822 212 A HN 0.512 nan 8.150 nan 0.000 0.443 213 T N -0.192 114.415 114.554 0.090 0.000 2.720 213 T HA -0.179 4.178 4.350 0.013 0.000 0.268 213 T C 1.771 176.495 174.700 0.041 0.000 1.037 213 T CA 1.538 63.679 62.100 0.069 0.000 1.144 213 T CB -0.306 68.590 68.868 0.047 0.000 0.864 213 T HN 0.605 nan 8.240 nan 0.000 0.444 214 E N 0.153 120.384 120.200 0.053 0.000 2.118 214 E HA -0.181 4.176 4.350 0.013 0.000 0.195 214 E C 2.015 178.575 176.600 -0.068 0.000 0.992 214 E CA 1.153 57.553 56.400 -0.001 0.000 0.804 214 E CB -0.129 29.577 29.700 0.010 0.000 0.741 214 E HN 0.639 nan 8.360 nan 0.000 0.458 215 H N -1.456 117.554 119.070 -0.101 0.000 2.546 215 H HA 0.048 4.611 4.556 0.012 0.000 0.277 215 H C 1.323 176.417 175.328 -0.391 0.000 1.004 215 H CA 1.044 56.956 56.048 -0.225 0.000 1.231 215 H CB 0.336 29.976 29.762 -0.205 0.000 1.382 215 H HN 0.373 nan 8.280 nan 0.000 0.580 216 G N -1.291 107.406 108.800 -0.172 0.000 2.159 216 G HA2 -0.285 3.683 3.960 0.013 0.000 0.227 216 G HA3 -0.285 3.683 3.960 0.013 0.000 0.227 216 G C -0.401 174.384 174.900 -0.191 0.000 0.986 216 G CA -0.279 44.710 45.100 -0.185 0.000 0.651 216 G HN 0.289 nan 8.290 nan 0.000 0.523 217 Y N 1.259 121.579 120.300 0.032 0.000 2.497 217 Y HA 0.404 4.959 4.550 0.008 0.000 0.334 217 Y C 0.870 176.786 175.900 0.027 0.000 1.199 217 Y CA -0.585 57.526 58.100 0.020 0.000 1.425 217 Y CB 0.571 39.032 38.460 0.001 0.000 1.291 217 Y HN 0.082 nan 8.280 nan 0.000 0.562 218 D N 2.617 123.134 120.400 0.194 0.000 2.359 218 D HA 0.048 4.695 4.640 0.013 0.000 0.250 218 D C 0.961 177.342 176.300 0.135 0.000 1.264 218 D CA 0.023 54.099 54.000 0.126 0.000 0.911 218 D CB 0.803 41.656 40.800 0.088 0.000 1.056 218 D HN 0.474 nan 8.370 nan 0.000 0.499 219 V N 2.079 122.080 119.914 0.143 0.000 3.078 219 V HA -0.121 4.007 4.120 0.013 0.000 0.265 219 V C 1.808 177.978 176.094 0.127 0.000 1.122 219 V CA 1.835 64.239 62.300 0.173 0.000 1.141 219 V CB -1.159 30.776 31.823 0.188 0.000 0.735 219 V HN 0.615 nan 8.190 nan 0.000 0.498 220 T N -2.903 111.703 114.554 0.085 0.000 3.081 220 T HA 0.131 4.489 4.350 0.013 0.000 0.255 220 T C 1.279 176.002 174.700 0.038 0.000 1.113 220 T CA 0.526 62.663 62.100 0.061 0.000 1.082 220 T CB -0.272 68.625 68.868 0.049 0.000 0.939 220 T HN 0.538 nan 8.240 nan 0.000 0.506 221 K N 0.717 121.135 120.400 0.030 0.000 2.699 221 K HA 0.451 4.779 4.320 0.013 0.000 0.210 221 K C -0.669 175.903 176.600 -0.048 0.000 1.076 221 K CA -0.219 56.070 56.287 0.004 0.000 1.109 221 K CB 0.334 32.845 32.500 0.019 0.000 0.862 221 K HN 0.437 nan 8.250 nan 0.000 0.470 222 I N 0.633 121.141 120.570 -0.102 0.000 2.354 222 I HA 0.077 4.255 4.170 0.013 0.000 0.292 222 I C 0.047 175.934 176.117 -0.384 0.000 0.989 222 I CA -0.650 60.474 61.300 -0.292 0.000 1.188 222 I CB 1.543 39.302 38.000 -0.402 0.000 1.342 222 I HN -0.038 nan 8.210 nan 0.000 0.457 223 D N 5.625 125.821 120.400 -0.338 0.000 2.934 223 D HA 0.026 4.674 4.640 0.013 0.000 0.237 223 D C 0.273 176.508 176.300 -0.107 0.000 1.158 223 D CA -0.048 53.864 54.000 -0.147 0.000 0.971 223 D CB -0.109 40.695 40.800 0.007 0.000 1.123 223 D HN 0.267 nan 8.370 nan 0.000 0.467 224 H N 0.038 119.053 119.070 -0.092 0.000 2.790 224 H HA 0.121 4.686 4.556 0.015 0.000 0.358 224 H C 0.158 175.445 175.328 -0.068 0.000 1.103 224 H CA 0.003 55.973 56.048 -0.130 0.000 1.426 224 H CB 0.652 30.284 29.762 -0.217 0.000 1.424 224 H HN 0.231 nan 8.280 nan 0.000 0.599 225 C N 4.043 123.356 119.300 0.022 0.000 2.455 225 C HA 0.369 4.836 4.460 0.013 0.000 0.320 225 C C 0.500 175.398 174.990 -0.154 0.000 1.226 225 C CA -0.924 58.045 59.018 -0.083 0.000 1.569 225 C CB 0.533 28.131 27.740 -0.238 0.000 2.200 225 C HN 0.584 nan 8.230 nan 0.000 0.491 226 L N 3.451 124.579 121.223 -0.158 0.000 2.290 226 L HA 0.453 4.801 4.340 0.013 0.000 0.284 226 L C 0.664 177.269 176.870 -0.441 0.000 1.078 226 L CA 0.484 55.144 54.840 -0.300 0.000 0.815 226 L CB 0.940 42.879 42.059 -0.200 0.000 1.162 226 L HN 0.893 nan 8.230 nan 0.000 0.435 227 S N 2.581 117.987 115.700 -0.491 0.000 2.578 227 S HA 0.755 5.232 4.470 0.013 0.000 0.301 227 S C -1.101 173.252 174.600 -0.411 0.000 1.091 227 S CA -0.586 57.404 58.200 -0.349 0.000 1.032 227 S CB 1.621 64.719 63.200 -0.171 0.000 1.064 227 S HN 0.351 nan 8.310 nan 0.000 0.508 228 Y N 0.446 120.786 120.300 0.066 0.000 2.482 228 Y HA 0.450 5.007 4.550 0.012 0.000 0.334 228 Y C -0.545 175.157 175.900 -0.330 0.000 1.091 228 Y CA -1.379 56.703 58.100 -0.031 0.000 1.027 228 Y CB 1.391 39.813 38.460 -0.062 0.000 1.306 228 Y HN 0.607 nan 8.280 nan 0.000 0.446 229 I N 3.328 123.708 120.570 -0.317 0.000 2.352 229 I HA 0.326 4.504 4.170 0.013 0.000 0.290 229 I C 0.053 175.959 176.117 -0.353 0.000 1.036 229 I CA -0.074 60.906 61.300 -0.534 0.000 1.336 229 I CB 0.808 38.357 38.000 -0.753 0.000 1.407 229 I HN 0.583 nan 8.210 nan 0.000 0.497 230 T N 4.511 118.751 114.554 -0.523 0.000 2.848 230 T HA 0.408 4.766 4.350 0.013 0.000 0.285 230 T C -0.200 174.273 174.700 -0.378 0.000 0.995 230 T CA -0.631 61.167 62.100 -0.503 0.000 0.970 230 T CB 1.741 70.049 68.868 -0.933 0.000 0.976 230 T HN 0.550 nan 8.240 nan 0.000 0.441 231 S N 2.564 118.172 115.700 -0.154 0.000 2.511 231 S HA 0.462 4.940 4.470 0.013 0.000 0.233 231 S C -0.938 173.670 174.600 0.013 0.000 1.104 231 S CA -0.561 57.608 58.200 -0.051 0.000 1.129 231 S CB 0.260 63.407 63.200 -0.088 0.000 1.159 231 S HN 0.493 nan 8.310 nan 0.000 0.451 232 V N 4.436 124.399 119.914 0.082 0.000 2.394 232 V HA 0.692 4.819 4.120 0.013 0.000 0.282 232 V C -0.276 175.806 176.094 -0.019 0.000 1.031 232 V CA -0.502 61.833 62.300 0.058 0.000 0.881 232 V CB 1.559 33.471 31.823 0.149 0.000 0.982 232 V HN 0.823 nan 8.190 nan 0.000 0.451 233 D N 1.503 121.854 120.400 -0.081 0.000 2.886 233 D HA 0.248 4.896 4.640 0.013 0.000 0.216 233 D C 0.602 176.820 176.300 -0.136 0.000 1.256 233 D CA -0.490 53.453 54.000 -0.096 0.000 0.844 233 D CB 1.585 42.368 40.800 -0.027 0.000 1.669 233 D HN 0.521 nan 8.370 nan 0.000 0.513 234 H N 1.060 120.139 119.070 0.015 0.000 2.489 234 H HA -0.065 4.499 4.556 0.013 0.000 0.293 234 H C 0.093 175.424 175.328 0.005 0.000 1.066 234 H CA 0.891 56.943 56.048 0.007 0.000 1.305 234 H CB 0.428 30.191 29.762 0.002 0.000 1.386 234 H HN 0.324 nan 8.280 nan 0.000 0.551 235 D N 0.694 121.154 120.400 0.099 0.000 2.411 235 D HA 0.005 4.652 4.640 0.013 0.000 0.225 235 D C 1.237 177.552 176.300 0.024 0.000 1.156 235 D CA 0.012 54.044 54.000 0.054 0.000 0.874 235 D CB 0.993 41.818 40.800 0.041 0.000 1.034 235 D HN 0.016 nan 8.370 nan 0.000 0.502 236 S N 3.766 119.482 115.700 0.025 0.000 2.359 236 S HA -0.190 4.288 4.470 0.013 0.000 0.224 236 S C 1.411 176.013 174.600 0.004 0.000 1.035 236 S CA 1.536 59.746 58.200 0.017 0.000 1.018 236 S CB -0.074 63.144 63.200 0.029 0.000 0.876 236 S HN 0.606 nan 8.310 nan 0.000 0.448 237 N N 0.241 118.943 118.700 0.003 0.000 2.331 237 N HA -0.013 4.735 4.740 0.013 0.000 0.180 237 N C 2.006 177.492 175.510 -0.040 0.000 1.019 237 N CA 0.748 53.789 53.050 -0.016 0.000 0.881 237 N CB -0.130 38.355 38.487 -0.002 0.000 0.972 237 N HN 0.393 nan 8.380 nan 0.000 0.435 238 R N 1.250 121.736 120.500 -0.024 0.000 2.075 238 R HA -0.005 4.343 4.340 0.013 0.000 0.232 238 R C 2.164 178.435 176.300 -0.049 0.000 1.126 238 R CA 1.220 57.302 56.100 -0.030 0.000 0.963 238 R CB -0.187 30.108 30.300 -0.010 0.000 0.858 238 R HN 0.144 nan 8.270 nan 0.000 0.435 239 A N 1.446 124.240 122.820 -0.042 0.000 1.917 239 A HA -0.219 4.109 4.320 0.013 0.000 0.219 239 A C 1.986 179.508 177.584 -0.103 0.000 1.182 239 A CA 1.902 53.907 52.037 -0.054 0.000 0.633 239 A CB -0.385 18.598 19.000 -0.030 0.000 0.819 239 A HN 0.402 nan 8.150 nan 0.000 0.448 240 K N -0.585 119.731 120.400 -0.140 0.000 2.097 240 K HA -0.115 4.213 4.320 0.013 0.000 0.205 240 K C 1.570 177.926 176.600 -0.406 0.000 1.050 240 K CA 1.323 57.405 56.287 -0.341 0.000 0.938 240 K CB -0.226 32.062 32.500 -0.354 0.000 0.718 240 K HN 0.380 nan 8.250 nan 0.000 0.442 241 D N 1.149 121.410 120.400 -0.231 0.000 2.084 241 D HA -0.125 4.523 4.640 0.013 0.000 0.194 241 D C 1.896 178.123 176.300 -0.122 0.000 0.990 241 D CA 1.021 54.920 54.000 -0.168 0.000 0.826 241 D CB -0.236 40.510 40.800 -0.089 0.000 0.971 241 D HN 0.102 nan 8.370 nan 0.000 0.453 242 I N 0.409 120.926 120.570 -0.089 0.000 2.118 242 I HA -0.352 3.826 4.170 0.013 0.000 0.241 242 I C 2.551 178.648 176.117 -0.033 0.000 1.070 242 I CA 0.957 62.229 61.300 -0.047 0.000 1.327 242 I CB -0.193 37.776 38.000 -0.053 0.000 1.034 242 I HN 0.101 nan 8.210 nan 0.000 0.405 243 C N 0.004 119.255 119.300 -0.081 0.000 2.453 243 C HA -0.143 4.325 4.460 0.013 0.000 0.277 243 C C 2.975 177.970 174.990 0.008 0.000 1.262 243 C CA 0.770 59.772 59.018 -0.026 0.000 1.718 243 C CB -1.102 26.611 27.740 -0.046 0.000 2.031 243 C HN 0.437 nan 8.230 nan 0.000 0.480 244 R N 1.184 121.589 120.500 -0.159 0.000 2.083 244 R HA -0.160 4.188 4.340 0.013 0.000 0.237 244 R C 1.881 178.122 176.300 -0.098 0.000 1.137 244 R CA 2.191 58.204 56.100 -0.145 0.000 0.951 244 R CB -0.535 29.581 30.300 -0.306 0.000 0.851 244 R HN 0.671 nan 8.270 nan 0.000 0.434 245 N N -0.528 118.119 118.700 -0.088 0.000 2.069 245 N HA -0.216 4.532 4.740 0.013 0.000 0.191 245 N C 1.659 177.108 175.510 -0.103 0.000 1.031 245 N CA 1.455 54.442 53.050 -0.105 0.000 0.852 245 N CB -0.297 38.191 38.487 0.000 0.000 1.018 245 N HN 0.155 nan 8.380 nan 0.000 0.423 246 F N 1.901 121.810 119.950 -0.068 0.000 2.095 246 F HA -0.110 4.425 4.527 0.013 0.000 0.298 246 F C 1.818 177.602 175.800 -0.028 0.000 1.104 246 F CA 1.264 59.240 58.000 -0.040 0.000 1.232 246 F CB -0.338 38.579 39.000 -0.139 0.000 0.987 246 F HN -0.046 nan 8.300 nan 0.000 0.475 247 L N -0.012 121.128 121.223 -0.139 0.000 2.131 247 L HA -0.112 4.235 4.340 0.013 0.000 0.210 247 L C 2.811 179.650 176.870 -0.052 0.000 1.092 247 L CA 1.182 55.969 54.840 -0.088 0.000 0.759 247 L CB -1.513 40.629 42.059 0.139 0.000 0.903 247 L HN 0.364 nan 8.230 nan 0.000 0.435 248 G N -0.984 107.741 108.800 -0.124 0.000 2.421 248 G HA2 -0.266 3.702 3.960 0.013 0.000 0.216 248 G HA3 -0.266 3.702 3.960 0.013 0.000 0.216 248 G C 1.244 176.110 174.900 -0.057 0.000 1.171 248 G CA 0.831 45.865 45.100 -0.110 0.000 0.775 248 G HN 0.451 nan 8.290 nan 0.000 0.543 249 H N -2.406 116.651 119.070 -0.022 0.000 2.389 249 H HA -0.048 4.515 4.556 0.013 0.000 0.299 249 H C 2.160 177.490 175.328 0.004 0.000 1.081 249 H CA 1.120 57.174 56.048 0.010 0.000 1.345 249 H CB 0.054 29.834 29.762 0.030 0.000 1.393 249 H HN 0.472 nan 8.280 nan 0.000 0.520 250 W N 0.484 121.561 121.300 -0.372 0.000 2.453 250 W HA -0.134 4.534 4.660 0.012 0.000 0.289 250 W C 2.083 178.666 176.519 0.106 0.000 1.215 250 W CA 0.682 57.759 57.345 -0.446 0.000 1.297 250 W CB -0.707 28.127 29.460 -1.042 0.000 1.113 250 W HN 0.147 nan 8.180 nan 0.000 0.551 251 Y N 1.318 121.683 120.300 0.110 0.000 2.181 251 Y HA -0.230 4.327 4.550 0.013 0.000 0.288 251 Y C 2.006 178.015 175.900 0.183 0.000 1.146 251 Y CA 2.490 60.678 58.100 0.146 0.000 1.164 251 Y CB -0.594 37.925 38.460 0.099 0.000 0.982 251 Y HN -0.204 nan 8.280 nan 0.000 0.515 252 D N -0.997 119.462 120.400 0.098 0.000 2.144 252 D HA -0.160 4.488 4.640 0.013 0.000 0.200 252 D C 2.398 178.688 176.300 -0.016 0.000 0.978 252 D CA 1.460 55.469 54.000 0.015 0.000 0.833 252 D CB -0.378 40.507 40.800 0.143 0.000 0.961 252 D HN 0.338 nan 8.370 nan 0.000 0.470 253 S N -0.843 114.916 115.700 0.098 0.000 2.402 253 S HA -0.193 4.285 4.470 0.013 0.000 0.229 253 S C 2.010 176.612 174.600 0.004 0.000 1.021 253 S CA 0.657 58.947 58.200 0.149 0.000 0.974 253 S CB -0.360 63.063 63.200 0.372 0.000 0.800 253 S HN 0.387 nan 8.310 nan 0.000 0.484 254 Y N 1.991 122.169 120.300 -0.204 0.000 2.181 254 Y HA -0.088 4.470 4.550 0.013 0.000 0.288 254 Y C 1.994 177.699 175.900 -0.326 0.000 1.146 254 Y CA 1.726 59.514 58.100 -0.519 0.000 1.164 254 Y CB -0.741 37.383 38.460 -0.561 0.000 0.982 254 Y HN 0.104 nan 8.280 nan 0.000 0.515 255 V N 1.626 121.084 119.914 -0.759 0.000 2.295 255 V HA -0.332 3.796 4.120 0.013 0.000 0.246 255 V C 2.119 177.962 176.094 -0.419 0.000 1.049 255 V CA 2.267 64.160 62.300 -0.679 0.000 1.024 255 V CB -0.804 30.744 31.823 -0.458 0.000 0.648 255 V HN 0.492 nan 8.190 nan 0.000 0.447 256 N N 0.569 119.106 118.700 -0.271 0.000 2.223 256 N HA -0.097 4.651 4.740 0.013 0.000 0.185 256 N C 1.806 177.193 175.510 -0.205 0.000 1.016 256 N CA 1.546 54.490 53.050 -0.175 0.000 0.863 256 N CB -0.414 38.023 38.487 -0.084 0.000 0.983 256 N HN 0.515 nan 8.380 nan 0.000 0.429 257 A N 0.508 123.166 122.820 -0.270 0.000 2.015 257 A HA -0.096 4.232 4.320 0.013 0.000 0.219 257 A C 2.299 179.721 177.584 -0.270 0.000 1.163 257 A CA 1.863 53.708 52.037 -0.320 0.000 0.646 257 A CB -0.845 17.835 19.000 -0.534 0.000 0.806 257 A HN 0.482 nan 8.150 nan 0.000 0.448 258 T N -2.882 111.521 114.554 -0.251 0.000 3.055 258 T HA 0.048 4.406 4.350 0.013 0.000 0.265 258 T C 1.339 175.946 174.700 -0.156 0.000 1.111 258 T CA 1.377 63.374 62.100 -0.172 0.000 1.118 258 T CB -0.157 68.513 68.868 -0.330 0.000 0.909 258 T HN 0.465 nan 8.240 nan 0.000 0.501 259 K N 0.724 121.019 120.400 -0.175 0.000 2.414 259 K HA 0.261 4.589 4.320 0.013 0.000 0.204 259 K C 1.593 178.125 176.600 -0.113 0.000 1.026 259 K CA -0.140 56.076 56.287 -0.117 0.000 1.108 259 K CB 0.311 32.750 32.500 -0.101 0.000 0.855 259 K HN 0.329 nan 8.250 nan 0.000 0.517 260 I N -0.998 119.443 120.570 -0.215 0.000 2.286 260 I HA -0.166 4.012 4.170 0.013 0.000 0.248 260 I C 0.929 176.992 176.117 -0.090 0.000 1.115 260 I CA 1.631 62.782 61.300 -0.249 0.000 1.392 260 I CB -1.133 36.610 38.000 -0.429 0.000 1.065 260 I HN -0.070 nan 8.210 nan 0.000 0.418 261 F N 1.720 121.657 119.950 -0.022 0.000 2.660 261 F HA 0.261 4.796 4.527 0.013 0.000 0.297 261 F C 1.694 177.483 175.800 -0.019 0.000 1.132 261 F CA -0.949 57.036 58.000 -0.025 0.000 1.372 261 F CB -1.266 37.722 39.000 -0.021 0.000 1.003 261 F HN 0.045 nan 8.300 nan 0.000 0.524 262 D N 0.603 121.078 120.400 0.125 0.000 2.133 262 D HA -0.183 4.464 4.640 0.013 0.000 0.192 262 D C 0.974 177.309 176.300 0.058 0.000 1.001 262 D CA 1.614 55.653 54.000 0.064 0.000 0.844 262 D CB 0.083 40.896 40.800 0.022 0.000 0.944 262 D HN 0.231 nan 8.370 nan 0.000 0.447 263 D N -0.390 120.043 120.400 0.055 0.000 2.643 263 D HA 0.073 4.721 4.640 0.013 0.000 0.244 263 D C 0.040 176.353 176.300 0.022 0.000 1.257 263 D CA -0.005 54.014 54.000 0.032 0.000 0.831 263 D CB 0.450 41.262 40.800 0.020 0.000 1.043 263 D HN 0.118 nan 8.370 nan 0.000 0.488 264 S N -0.075 115.642 115.700 0.028 0.000 2.713 264 S HA 0.216 4.694 4.470 0.013 0.000 0.283 264 S C -0.048 174.526 174.600 -0.043 0.000 1.161 264 S CA -0.786 57.406 58.200 -0.014 0.000 0.999 264 S CB 2.491 65.669 63.200 -0.037 0.000 1.039 264 S HN -0.084 nan 8.310 nan 0.000 0.548 265 D N 0.285 120.643 120.400 -0.070 0.000 2.363 265 D HA 0.070 4.718 4.640 0.013 0.000 0.263 265 D C 0.582 176.823 176.300 -0.098 0.000 1.258 265 D CA 0.281 54.236 54.000 -0.074 0.000 0.907 265 D CB 0.748 41.503 40.800 -0.074 0.000 1.107 265 D HN 0.647 nan 8.370 nan 0.000 0.495 266 Q N 1.999 121.755 119.800 -0.074 0.000 2.466 266 Q HA 0.034 4.382 4.340 0.013 0.000 0.210 266 Q C -0.131 175.817 176.000 -0.087 0.000 0.961 266 Q CA 0.281 56.040 55.803 -0.073 0.000 0.953 266 Q CB 0.214 28.924 28.738 -0.046 0.000 1.011 266 Q HN 0.415 nan 8.270 nan 0.000 0.516 267 T N 1.584 116.083 114.554 -0.092 0.000 2.799 267 T HA 0.140 4.498 4.350 0.013 0.000 0.296 267 T C -0.225 174.418 174.700 -0.094 0.000 0.947 267 T CA 0.031 62.075 62.100 -0.093 0.000 1.141 267 T CB 0.687 69.507 68.868 -0.079 0.000 0.891 267 T HN 0.110 nan 8.240 nan 0.000 0.533 268 K N 1.785 122.121 120.400 -0.106 0.000 2.118 268 K HA 0.567 4.895 4.320 0.013 0.000 0.264 268 K C 1.046 177.604 176.600 -0.069 0.000 1.000 268 K CA -0.772 55.465 56.287 -0.083 0.000 0.929 268 K CB 1.069 33.489 32.500 -0.134 0.000 1.021 268 K HN 0.663 nan 8.250 nan 0.000 0.463 269 G N 0.440 109.230 108.800 -0.016 0.000 2.531 269 G HA2 0.029 3.997 3.960 0.013 0.000 0.253 269 G HA3 0.029 3.997 3.960 0.013 0.000 0.253 269 G C -0.986 173.889 174.900 -0.042 0.000 1.439 269 G CA -0.369 44.734 45.100 0.006 0.000 1.056 269 G HN 0.576 nan 8.290 nan 0.000 0.555 270 Y N 0.336 120.513 120.300 -0.204 0.000 2.810 270 Y HA 0.069 4.626 4.550 0.013 0.000 0.332 270 Y C 0.358 175.956 175.900 -0.504 0.000 1.243 270 Y CA 0.308 58.148 58.100 -0.433 0.000 1.537 270 Y CB 0.663 38.712 38.460 -0.685 0.000 1.265 270 Y HN 0.297 nan 8.280 nan 0.000 0.572 271 D N 6.100 126.056 120.400 -0.740 0.000 2.453 271 D HA 0.052 4.699 4.640 0.013 0.000 0.223 271 D C -0.045 176.168 176.300 -0.145 0.000 1.183 271 D CA 0.195 54.023 54.000 -0.287 0.000 0.933 271 D CB -0.499 40.183 40.800 -0.197 0.000 1.038 271 D HN 0.549 nan 8.370 nan 0.000 0.513 272 F N 1.305 121.461 119.950 0.343 0.000 2.748 272 F HA 0.131 4.665 4.527 0.013 0.000 0.299 272 F C 1.188 177.170 175.800 0.303 0.000 1.154 272 F CA 0.167 58.388 58.000 0.368 0.000 1.446 272 F CB 0.021 39.219 39.000 0.330 0.000 1.112 272 F HN 0.241 nan 8.300 nan 0.000 0.584 273 N N -0.361 118.609 118.700 0.449 0.000 2.497 273 N HA 0.055 4.803 4.740 0.013 0.000 0.284 273 N C 1.079 176.787 175.510 0.330 0.000 1.459 273 N CA -0.153 53.111 53.050 0.356 0.000 0.899 273 N CB 0.402 39.043 38.487 0.255 0.000 1.316 273 N HN -0.115 nan 8.380 nan 0.000 0.500 274 K N 1.001 121.603 120.400 0.336 0.000 2.107 274 K HA -0.133 4.195 4.320 0.013 0.000 0.211 274 K C 1.846 178.634 176.600 0.314 0.000 1.049 274 K CA 1.676 58.159 56.287 0.326 0.000 0.927 274 K CB -0.383 32.227 32.500 0.183 0.000 0.714 274 K HN 0.357 nan 8.250 nan 0.000 0.452 275 G N -0.870 108.068 108.800 0.230 0.000 2.920 275 G HA2 -0.134 3.833 3.960 0.013 0.000 0.208 275 G HA3 -0.134 3.833 3.960 0.013 0.000 0.208 275 G C 0.982 175.981 174.900 0.165 0.000 1.159 275 G CA 0.013 45.221 45.100 0.179 0.000 0.784 275 G HN 0.378 nan 8.290 nan 0.000 0.535 276 Q N -1.036 118.816 119.800 0.087 0.000 2.398 276 Q HA 0.071 4.418 4.340 0.013 0.000 0.204 276 Q C 0.046 175.916 176.000 -0.216 0.000 0.932 276 Q CA -0.153 55.592 55.803 -0.096 0.000 0.916 276 Q CB 0.286 28.897 28.738 -0.211 0.000 1.024 276 Q HN 0.613 nan 8.270 nan 0.000 0.504 277 W N 1.398 122.745 121.300 0.079 0.000 2.261 277 W HA 0.294 4.962 4.660 0.014 0.000 0.323 277 W C 0.216 176.738 176.519 0.005 0.000 1.243 277 W CA -0.629 56.735 57.345 0.032 0.000 1.210 277 W CB 0.620 30.084 29.460 0.007 0.000 1.149 277 W HN -0.184 nan 8.180 nan 0.000 0.562 278 R N 1.711 122.344 120.500 0.221 0.000 2.532 278 R HA 0.141 4.489 4.340 0.013 0.000 0.295 278 R C 0.590 176.892 176.300 0.004 0.000 0.968 278 R CA -0.871 55.287 56.100 0.097 0.000 0.916 278 R CB 1.388 31.736 30.300 0.080 0.000 1.124 278 R HN 0.469 nan 8.270 nan 0.000 0.463 279 D N 1.432 121.723 120.400 -0.183 0.000 2.178 279 D HA -0.097 4.551 4.640 0.013 0.000 0.201 279 D C 0.071 175.977 176.300 -0.658 0.000 0.980 279 D CA 1.596 55.276 54.000 -0.533 0.000 0.842 279 D CB 0.143 40.392 40.800 -0.918 0.000 0.948 279 D HN 0.251 nan 8.370 nan 0.000 0.472 280 F N -0.209 119.764 119.950 0.038 0.000 2.538 280 F HA 0.267 4.801 4.527 0.013 0.000 0.325 280 F C 0.606 176.416 175.800 0.018 0.000 1.066 280 F CA -1.529 56.484 58.000 0.021 0.000 0.946 280 F CB 1.434 40.441 39.000 0.012 0.000 1.199 280 F HN -0.331 nan 8.300 nan 0.000 0.473 281 V N 0.669 120.711 119.914 0.214 0.000 3.133 281 V HA 0.399 4.527 4.120 0.013 0.000 0.305 281 V C -0.035 176.112 176.094 0.087 0.000 1.084 281 V CA -1.054 61.311 62.300 0.108 0.000 1.089 281 V CB 0.761 32.628 31.823 0.074 0.000 1.073 281 V HN 0.629 nan 8.190 nan 0.000 0.477 282 L N 1.830 123.072 121.223 0.032 0.000 2.464 282 L HA 0.329 4.677 4.340 0.013 0.000 0.264 282 L C 1.193 178.065 176.870 0.004 0.000 1.199 282 L CA -0.272 54.573 54.840 0.008 0.000 0.818 282 L CB 0.150 42.194 42.059 -0.026 0.000 1.102 282 L HN 0.721 nan 8.230 nan 0.000 0.473 291 R N 2.087 122.473 120.500 -0.190 0.000 2.582 291 R HA 0.257 4.605 4.340 0.013 0.000 0.271 291 R C 1.218 177.360 176.300 -0.262 0.000 1.078 291 R CA -0.478 55.329 56.100 -0.488 0.000 1.127 291 R CB 0.394 30.376 30.300 -0.529 0.000 1.038 291 R HN 0.638 nan 8.270 nan 0.000 0.500 292 I N -0.146 120.265 120.570 -0.264 0.000 3.707 292 I HA 0.169 4.347 4.170 0.013 0.000 0.330 292 I C -0.015 176.109 176.117 0.012 0.000 1.572 292 I CA -0.558 60.717 61.300 -0.042 0.000 1.104 292 I CB -0.195 37.852 38.000 0.078 0.000 1.240 292 I HN 0.584 nan 8.210 nan 0.000 0.475 293 D N 1.376 121.718 120.400 -0.097 0.000 2.144 293 D HA -0.262 4.386 4.640 0.013 0.000 0.199 293 D C 1.099 177.272 176.300 -0.212 0.000 0.984 293 D CA 1.701 55.593 54.000 -0.180 0.000 0.834 293 D CB -0.581 40.024 40.800 -0.326 0.000 0.955 293 D HN 0.517 nan 8.370 nan 0.000 0.465 294 Y N 1.202 121.507 120.300 0.008 0.000 2.468 294 Y HA 0.100 4.657 4.550 0.013 0.000 0.268 294 Y C 2.307 178.018 175.900 -0.316 0.000 1.177 294 Y CA 0.093 58.088 58.100 -0.175 0.000 1.265 294 Y CB 0.109 38.470 38.460 -0.165 0.000 1.103 294 Y HN -0.010 nan 8.280 nan 0.000 0.522 295 S N -0.807 114.915 115.700 0.037 0.000 2.515 295 S HA -0.234 4.244 4.470 0.013 0.000 0.231 295 S C 1.738 176.400 174.600 0.103 0.000 0.987 295 S CA 0.802 59.068 58.200 0.110 0.000 0.936 295 S CB -1.133 62.230 63.200 0.271 0.000 0.766 295 S HN 0.665 nan 8.310 nan 0.000 0.528 296 Y N 1.470 121.862 120.300 0.152 0.000 2.483 296 Y HA 0.160 4.718 4.550 0.013 0.000 0.291 296 Y C 1.740 177.703 175.900 0.105 0.000 1.143 296 Y CA 0.799 58.962 58.100 0.105 0.000 1.289 296 Y CB -0.939 37.554 38.460 0.055 0.000 0.983 296 Y HN 0.291 nan 8.280 nan 0.000 0.556 297 E N 1.335 121.251 120.200 -0.474 0.000 2.274 297 E HA -0.052 4.306 4.350 0.013 0.000 0.194 297 E C 1.496 178.080 176.600 -0.027 0.000 0.996 297 E CA 1.354 57.621 56.400 -0.222 0.000 0.840 297 E CB -0.139 29.403 29.700 -0.264 0.000 0.772 297 E HN 0.856 nan 8.360 nan 0.000 0.491 298 I N -2.186 118.396 120.570 0.020 0.000 3.877 298 I HA 0.287 4.464 4.170 0.013 0.000 0.332 298 I C -0.111 176.112 176.117 0.177 0.000 1.525 298 I CA -0.395 60.960 61.300 0.092 0.000 1.146 298 I CB 0.222 38.273 38.000 0.085 0.000 1.137 298 I HN -0.181 nan 8.210 nan 0.000 0.424 299 N N 2.426 121.219 118.700 0.155 0.000 2.380 299 N HA 0.438 5.186 4.740 0.013 0.000 0.290 299 N C -2.823 172.702 175.510 0.025 0.000 1.236 299 N CA -1.286 51.860 53.050 0.160 0.000 0.780 299 N CB 2.605 41.218 38.487 0.210 0.000 1.438 299 N HN -0.098 nan 8.380 nan 0.000 0.491 300 P HA 0.158 nan 4.420 nan 0.000 0.252 300 P C -0.877 176.406 177.300 -0.028 0.000 1.727 300 P CA 0.013 63.057 63.100 -0.094 0.000 1.134 300 P CB -0.014 31.580 31.700 -0.176 0.000 1.876 301 V N 2.942 122.872 119.914 0.027 0.000 2.419 301 V HA 0.802 4.930 4.120 0.013 0.000 0.287 301 V C 0.629 176.756 176.094 0.056 0.000 1.017 301 V CA 0.079 62.404 62.300 0.042 0.000 0.844 301 V CB 1.175 33.064 31.823 0.110 0.000 1.011 301 V HN 0.784 nan 8.190 nan 0.000 0.429 302 G N 3.598 112.413 108.800 0.025 0.000 2.332 302 G HA2 0.277 4.245 3.960 0.013 0.000 0.265 302 G HA3 0.277 4.245 3.960 0.013 0.000 0.265 302 G C -0.220 174.678 174.900 -0.003 0.000 1.329 302 G CA -0.031 45.082 45.100 0.021 0.000 0.949 302 G HN 0.905 nan 8.290 nan 0.000 0.476 303 T N -0.207 114.343 114.554 -0.006 0.000 2.860 303 T HA 0.513 4.871 4.350 0.013 0.000 0.299 303 T C -1.069 173.604 174.700 -0.045 0.000 1.045 303 T CA -0.155 61.924 62.100 -0.036 0.000 1.071 303 T CB 1.530 70.400 68.868 0.004 0.000 0.985 303 T HN 0.235 nan 8.240 nan 0.000 0.537 304 P HA -0.163 nan 4.420 nan 0.000 0.217 304 P C 1.616 178.890 177.300 -0.044 0.000 1.162 304 P CA 1.116 64.178 63.100 -0.063 0.000 0.901 304 P CB 0.045 31.701 31.700 -0.075 0.000 0.793 305 E N -0.524 119.648 120.200 -0.046 0.000 2.268 305 E HA -0.163 4.195 4.350 0.013 0.000 0.195 305 E C 1.839 178.426 176.600 -0.020 0.000 0.995 305 E CA 0.865 57.236 56.400 -0.049 0.000 0.836 305 E CB -0.199 29.462 29.700 -0.065 0.000 0.763 305 E HN 0.440 nan 8.360 nan 0.000 0.491 306 E N -0.470 119.726 120.200 -0.007 0.000 2.107 306 E HA -0.131 4.227 4.350 0.013 0.000 0.191 306 E C 2.242 178.846 176.600 0.006 0.000 0.982 306 E CA 0.911 57.315 56.400 0.006 0.000 0.809 306 E CB -0.041 29.670 29.700 0.019 0.000 0.756 306 E HN 0.239 nan 8.360 nan 0.000 0.459 307 C N 0.669 119.972 119.300 0.004 0.000 2.453 307 C HA -0.094 4.373 4.460 0.013 0.000 0.277 307 C C 2.588 177.580 174.990 0.003 0.000 1.262 307 C CA 0.314 59.337 59.018 0.009 0.000 1.718 307 C CB -0.730 27.041 27.740 0.053 0.000 2.031 307 C HN 0.393 nan 8.230 nan 0.000 0.480 308 I N 1.518 122.089 120.570 0.001 0.000 2.208 308 I HA -0.247 3.931 4.170 0.013 0.000 0.245 308 I C 2.731 178.861 176.117 0.022 0.000 1.097 308 I CA 1.780 63.090 61.300 0.016 0.000 1.363 308 I CB -0.507 37.500 38.000 0.011 0.000 1.051 308 I HN 0.303 nan 8.210 nan 0.000 0.413 309 A N 0.571 123.398 122.820 0.012 0.000 1.898 309 A HA -0.137 4.191 4.320 0.013 0.000 0.216 309 A C 2.321 179.920 177.584 0.025 0.000 1.181 309 A CA 1.284 53.333 52.037 0.019 0.000 0.620 309 A CB -0.726 18.282 19.000 0.013 0.000 0.819 309 A HN 0.353 nan 8.150 nan 0.000 0.442 310 I N -0.332 120.246 120.570 0.013 0.000 2.226 310 I HA -0.261 3.917 4.170 0.013 0.000 0.245 310 I C 2.235 178.364 176.117 0.021 0.000 1.100 310 I CA 1.378 62.687 61.300 0.014 0.000 1.374 310 I CB -0.117 37.876 38.000 -0.013 0.000 1.057 310 I HN 0.332 nan 8.210 nan 0.000 0.413 311 I N -0.493 120.068 120.570 -0.015 0.000 2.333 311 I HA -0.257 3.921 4.170 0.013 0.000 0.246 311 I C 2.503 178.684 176.117 0.107 0.000 1.106 311 I CA 0.802 62.123 61.300 0.035 0.000 1.411 311 I CB -0.321 37.689 38.000 0.018 0.000 1.082 311 I HN 0.193 nan 8.210 nan 0.000 0.420 312 Q N 1.119 120.968 119.800 0.082 0.000 2.135 312 Q HA -0.293 4.055 4.340 0.013 0.000 0.204 312 Q C 2.146 178.190 176.000 0.074 0.000 0.981 312 Q CA 1.890 57.741 55.803 0.080 0.000 0.856 312 Q CB -0.328 28.449 28.738 0.066 0.000 0.902 312 Q HN 0.504 nan 8.270 nan 0.000 0.425 313 Q N -0.405 119.436 119.800 0.069 0.000 2.096 313 Q HA -0.217 4.130 4.340 0.013 0.000 0.204 313 Q C 1.081 177.129 176.000 0.080 0.000 0.982 313 Q CA 1.834 57.677 55.803 0.066 0.000 0.850 313 Q CB -0.115 28.659 28.738 0.060 0.000 0.901 313 Q HN 0.410 nan 8.270 nan 0.000 0.422 314 D N 0.508 120.976 120.400 0.114 0.000 2.097 314 D HA -0.139 4.508 4.640 0.013 0.000 0.195 314 D C 2.007 178.363 176.300 0.094 0.000 0.989 314 D CA 1.231 55.307 54.000 0.126 0.000 0.827 314 D CB -0.246 40.687 40.800 0.222 0.000 0.966 314 D HN 0.368 nan 8.370 nan 0.000 0.456 315 I N 1.347 121.980 120.570 0.106 0.000 2.127 315 I HA -0.276 3.902 4.170 0.013 0.000 0.241 315 I C 1.821 177.970 176.117 0.054 0.000 1.075 315 I CA 1.235 62.582 61.300 0.078 0.000 1.334 315 I CB -0.229 37.821 38.000 0.083 0.000 1.040 315 I HN -0.112 nan 8.210 nan 0.000 0.405 316 D N 0.895 121.327 120.400 0.054 0.000 2.221 316 D HA -0.142 4.506 4.640 0.013 0.000 0.204 316 D C 2.049 178.368 176.300 0.032 0.000 0.982 316 D CA 1.500 55.525 54.000 0.041 0.000 0.857 316 D CB -0.096 40.729 40.800 0.041 0.000 0.934 316 D HN 0.417 nan 8.370 nan 0.000 0.475 317 A N -0.152 122.686 122.820 0.031 0.000 2.132 317 A HA 0.037 4.365 4.320 0.013 0.000 0.213 317 A C 2.048 179.631 177.584 -0.002 0.000 1.154 317 A CA 1.480 53.527 52.037 0.016 0.000 0.753 317 A CB -0.009 19.002 19.000 0.019 0.000 0.826 317 A HN 0.319 nan 8.150 nan 0.000 0.469 318 T N -6.421 108.134 114.554 0.000 0.000 2.958 318 T HA 0.403 4.760 4.350 0.013 0.000 0.256 318 T C 1.442 176.137 174.700 -0.008 0.000 0.983 318 T CA 1.159 63.244 62.100 -0.024 0.000 0.924 318 T CB 0.142 68.984 68.868 -0.045 0.000 1.136 318 T HN 1.583 nan 8.240 nan 0.000 0.506 319 G N 1.943 110.752 108.800 0.014 0.000 2.155 319 G HA2 -0.229 3.739 3.960 0.013 0.000 0.257 319 G HA3 -0.229 3.739 3.960 0.013 0.000 0.257 319 G C 0.068 174.987 174.900 0.032 0.000 0.983 319 G CA 0.344 45.459 45.100 0.026 0.000 0.676 319 G HN 0.710 nan 8.290 nan 0.000 0.528 320 I N 1.303 121.889 120.570 0.028 0.000 2.529 320 I HA 0.297 4.474 4.170 0.013 0.000 0.284 320 I C 0.683 176.815 176.117 0.025 0.000 1.082 320 I CA 0.332 61.651 61.300 0.033 0.000 1.406 320 I CB 0.941 38.953 38.000 0.020 0.000 1.405 320 I HN 0.256 nan 8.210 nan 0.000 0.548 321 D N 3.653 124.058 120.400 0.008 0.000 2.720 321 D HA 0.075 4.722 4.640 0.013 0.000 0.285 321 D C -0.330 175.924 176.300 -0.076 0.000 1.359 321 D CA -0.307 53.674 54.000 -0.031 0.000 0.818 321 D CB -0.038 40.746 40.800 -0.027 0.000 1.108 321 D HN 0.275 nan 8.370 nan 0.000 0.474 322 N N 1.258 119.934 118.700 -0.039 0.000 2.540 322 N HA 0.226 4.974 4.740 0.013 0.000 0.275 322 N C -1.461 174.044 175.510 -0.008 0.000 1.053 322 N CA -0.435 52.594 53.050 -0.036 0.000 0.876 322 N CB 1.033 39.547 38.487 0.046 0.000 1.284 322 N HN -0.019 nan 8.380 nan 0.000 0.518 323 I N 3.473 124.042 120.570 -0.003 0.000 2.359 323 I HA 0.315 4.493 4.170 0.013 0.000 0.284 323 I C -0.131 176.164 176.117 0.296 0.000 1.018 323 I CA -0.718 60.699 61.300 0.195 0.000 1.173 323 I CB 0.299 38.515 38.000 0.361 0.000 1.326 323 I HN 0.367 nan 8.210 nan 0.000 0.462 324 C N 5.707 125.100 119.300 0.155 0.000 2.281 324 C HA 0.600 5.068 4.460 0.013 0.000 0.325 324 C C 0.514 175.562 174.990 0.097 0.000 1.282 324 C CA -0.578 58.508 59.018 0.114 0.000 1.640 324 C CB 0.364 27.977 27.740 -0.212 0.000 2.288 324 C HN 0.778 nan 8.230 nan 0.000 0.507 325 C N 2.578 121.932 119.300 0.090 0.000 2.417 325 C HA 0.835 5.303 4.460 0.013 0.000 0.324 325 C C 0.821 175.629 174.990 -0.303 0.000 1.240 325 C CA -0.307 58.595 59.018 -0.194 0.000 1.632 325 C CB 1.063 28.506 27.740 -0.494 0.000 2.241 325 C HN 1.105 nan 8.230 nan 0.000 0.499 326 G N 1.097 109.633 108.800 -0.440 0.000 2.335 326 G HA2 0.597 4.565 3.960 0.013 0.000 0.316 326 G HA3 0.597 4.565 3.960 0.013 0.000 0.316 326 G C -0.367 174.077 174.900 -0.761 0.000 1.129 326 G CA -0.110 44.710 45.100 -0.468 0.000 0.899 326 G HN 0.724 nan 8.290 nan 0.000 0.448 327 F N 0.149 119.867 119.950 -0.386 0.000 2.682 327 F HA 0.235 4.769 4.527 0.012 0.000 0.308 327 F C 2.028 177.579 175.800 -0.415 0.000 1.093 327 F CA -0.125 57.658 58.000 -0.361 0.000 1.244 327 F CB 0.909 39.740 39.000 -0.282 0.000 1.052 327 F HN 0.487 nan 8.300 nan 0.000 0.573 328 E N 0.619 120.580 120.200 -0.399 0.000 2.478 328 E HA -0.057 4.301 4.350 0.013 0.000 0.198 328 E C 2.228 178.434 176.600 -0.657 0.000 1.046 328 E CA 0.553 56.692 56.400 -0.435 0.000 0.870 328 E CB 0.006 29.454 29.700 -0.420 0.000 0.818 328 E HN 0.362 nan 8.360 nan 0.000 0.527 329 A N 1.361 123.585 122.820 -0.993 0.000 2.125 329 A HA -0.144 4.183 4.320 0.013 0.000 0.219 329 A C 1.546 178.900 177.584 -0.383 0.000 1.156 329 A CA 0.853 52.288 52.037 -1.003 0.000 0.671 329 A CB -0.176 18.252 19.000 -0.955 0.000 0.794 329 A HN 0.171 nan 8.150 nan 0.000 0.459 330 N N -0.218 118.322 118.700 -0.268 0.000 2.449 330 N HA 0.205 4.953 4.740 0.013 0.000 0.191 330 N C 1.035 176.497 175.510 -0.079 0.000 1.161 330 N CA 0.950 53.924 53.050 -0.127 0.000 0.863 330 N CB 0.363 38.812 38.487 -0.064 0.000 0.980 330 N HN 0.623 nan 8.380 nan 0.000 0.458 331 G N 0.651 109.404 108.800 -0.078 0.000 2.594 331 G HA2 -0.258 3.710 3.960 0.013 0.000 0.217 331 G HA3 -0.258 3.710 3.960 0.013 0.000 0.217 331 G C -0.249 174.628 174.900 -0.039 0.000 1.163 331 G CA -0.082 44.997 45.100 -0.036 0.000 1.074 331 G HN 0.392 nan 8.290 nan 0.000 0.589 332 S N 0.303 115.985 115.700 -0.031 0.000 2.608 332 S HA 0.441 4.919 4.470 0.013 0.000 0.261 332 S C 1.250 175.825 174.600 -0.042 0.000 1.314 332 S CA 1.024 59.206 58.200 -0.032 0.000 0.992 332 S CB 1.649 64.835 63.200 -0.024 0.000 0.935 332 S HN 1.046 nan 8.310 nan 0.000 0.564 333 E N 0.486 120.661 120.200 -0.041 0.000 2.097 333 E HA -0.275 4.083 4.350 0.013 0.000 0.196 333 E C 1.844 178.416 176.600 -0.047 0.000 1.000 333 E CA 1.665 58.036 56.400 -0.047 0.000 0.804 333 E CB -0.198 29.478 29.700 -0.040 0.000 0.740 333 E HN 0.856 nan 8.360 nan 0.000 0.454 334 E N -0.117 120.061 120.200 -0.037 0.000 2.110 334 E HA -0.201 4.157 4.350 0.013 0.000 0.193 334 E C 1.843 178.421 176.600 -0.036 0.000 0.988 334 E CA 1.187 57.567 56.400 -0.033 0.000 0.804 334 E CB 0.102 29.788 29.700 -0.024 0.000 0.745 334 E HN 0.364 nan 8.360 nan 0.000 0.458 335 E N -0.109 120.070 120.200 -0.035 0.000 2.216 335 E HA -0.095 4.262 4.350 0.013 0.000 0.192 335 E C 2.050 178.626 176.600 -0.041 0.000 0.988 335 E CA 0.404 56.785 56.400 -0.032 0.000 0.834 335 E CB 0.125 29.809 29.700 -0.027 0.000 0.772 335 E HN 0.303 nan 8.360 nan 0.000 0.479 336 I N 0.972 121.508 120.570 -0.057 0.000 2.202 336 I HA -0.250 3.928 4.170 0.013 0.000 0.242 336 I C 2.306 178.348 176.117 -0.124 0.000 1.091 336 I CA 1.029 62.285 61.300 -0.072 0.000 1.368 336 I CB -0.131 37.819 38.000 -0.083 0.000 1.058 336 I HN 0.079 nan 8.210 nan 0.000 0.410 337 I N 0.770 121.275 120.570 -0.109 0.000 2.226 337 I HA -0.308 3.870 4.170 0.013 0.000 0.245 337 I C 2.778 178.829 176.117 -0.110 0.000 1.100 337 I CA 1.407 62.635 61.300 -0.120 0.000 1.374 337 I CB -0.473 37.481 38.000 -0.076 0.000 1.057 337 I HN 0.207 nan 8.210 nan 0.000 0.413 338 A N -0.391 122.387 122.820 -0.070 0.000 1.902 338 A HA -0.228 4.099 4.320 0.013 0.000 0.217 338 A C 2.484 180.043 177.584 -0.043 0.000 1.181 338 A CA 2.131 54.141 52.037 -0.044 0.000 0.623 338 A CB -0.803 18.185 19.000 -0.020 0.000 0.818 338 A HN 0.366 nan 8.150 nan 0.000 0.443 339 S N -0.884 114.790 115.700 -0.043 0.000 2.370 339 S HA -0.199 4.279 4.470 0.013 0.000 0.226 339 S C 2.076 176.608 174.600 -0.113 0.000 1.033 339 S CA 1.929 60.136 58.200 0.013 0.000 1.011 339 S CB -0.421 62.853 63.200 0.123 0.000 0.852 339 S HN 0.550 nan 8.310 nan 0.000 0.457 340 M N 0.794 120.113 119.600 -0.468 0.000 2.117 340 M HA -0.100 4.387 4.480 0.013 0.000 0.262 340 M C 2.195 178.413 176.300 -0.137 0.000 1.065 340 M CA 1.457 56.348 55.300 -0.682 0.000 1.114 340 M CB -0.299 31.947 32.600 -0.590 0.000 1.361 340 M HN 0.160 nan 8.290 nan 0.000 0.408 341 K N -0.000 120.344 120.400 -0.092 0.000 2.097 341 K HA -0.146 4.182 4.320 0.013 0.000 0.206 341 K C 1.956 178.548 176.600 -0.013 0.000 1.049 341 K CA 1.136 57.400 56.287 -0.039 0.000 0.933 341 K CB -0.460 32.018 32.500 -0.036 0.000 0.717 341 K HN 0.226 nan 8.250 nan 0.000 0.442 342 L N 0.678 121.909 121.223 0.013 0.000 2.109 342 L HA -0.070 4.278 4.340 0.013 0.000 0.207 342 L C 2.078 178.973 176.870 0.042 0.000 1.086 342 L CA 1.253 56.106 54.840 0.021 0.000 0.760 342 L CB -0.551 41.510 42.059 0.005 0.000 0.910 342 L HN 0.032 nan 8.230 nan 0.000 0.437 343 F N 0.286 120.232 119.950 -0.006 0.000 2.095 343 F HA -0.309 4.225 4.527 0.012 0.000 0.298 343 F C 2.679 178.413 175.800 -0.110 0.000 1.104 343 F CA 2.288 60.307 58.000 0.033 0.000 1.232 343 F CB -0.328 38.835 39.000 0.270 0.000 0.987 343 F HN 0.331 nan 8.300 nan 0.000 0.475 344 Q N 0.022 119.788 119.800 -0.058 0.000 2.096 344 Q HA -0.231 4.117 4.340 0.013 0.000 0.204 344 Q C 2.292 178.133 176.000 -0.266 0.000 0.982 344 Q CA 2.458 58.106 55.803 -0.258 0.000 0.850 344 Q CB -0.315 28.307 28.738 -0.192 0.000 0.901 344 Q HN 0.544 nan 8.270 nan 0.000 0.422 345 S N -1.050 114.560 115.700 -0.151 0.000 2.406 345 S HA -0.055 4.422 4.470 0.013 0.000 0.224 345 S C 0.845 175.410 174.600 -0.059 0.000 1.030 345 S CA 1.224 59.364 58.200 -0.101 0.000 0.958 345 S CB 0.097 63.275 63.200 -0.037 0.000 0.811 345 S HN 0.401 nan 8.310 nan 0.000 0.489 346 D N -0.346 120.025 120.400 -0.049 0.000 2.449 346 D HA 0.322 4.970 4.640 0.013 0.000 0.210 346 D C 1.376 177.712 176.300 0.060 0.000 1.094 346 D CA 0.162 54.205 54.000 0.071 0.000 0.846 346 D CB 1.078 41.900 40.800 0.036 0.000 1.003 346 D HN 0.341 nan 8.370 nan 0.000 0.504 347 V N -0.302 119.483 119.914 -0.214 0.000 2.950 347 V HA 0.031 4.159 4.120 0.013 0.000 0.231 347 V C 2.159 177.990 176.094 -0.439 0.000 1.205 347 V CA 0.268 62.356 62.300 -0.353 0.000 1.239 347 V CB -0.355 31.032 31.823 -0.728 0.000 1.050 347 V HN 0.056 nan 8.190 nan 0.000 0.498 348 M N 0.851 119.969 119.600 -0.803 0.000 2.113 348 M HA -0.197 4.291 4.480 0.013 0.000 0.255 348 M C -0.343 175.754 176.300 -0.339 0.000 1.073 348 M CA 2.633 57.508 55.300 -0.709 0.000 1.091 348 M CB -1.606 30.422 32.600 -0.954 0.000 1.309 348 M HN 0.313 nan 8.290 nan 0.000 0.407 349 P HA -0.095 nan 4.420 nan 0.000 0.229 349 P C 0.423 177.365 177.300 -0.596 0.000 1.160 349 P CA 1.254 64.027 63.100 -0.545 0.000 0.777 349 P CB -0.164 31.064 31.700 -0.786 0.000 0.814 350 Y N -1.353 118.911 120.300 -0.060 0.000 2.458 350 Y HA 0.226 4.785 4.550 0.014 0.000 0.256 350 Y C 1.142 177.045 175.900 0.005 0.000 1.159 350 Y CA -0.471 57.612 58.100 -0.029 0.000 1.261 350 Y CB -0.547 37.884 38.460 -0.049 0.000 1.119 350 Y HN -0.170 nan 8.280 nan 0.000 0.524 351 L N 1.338 122.636 121.223 0.124 0.000 2.397 351 L HA 0.279 4.627 4.340 0.013 0.000 0.271 351 L C -0.025 176.910 176.870 0.109 0.000 1.148 351 L CA 0.013 54.937 54.840 0.141 0.000 0.825 351 L CB 0.798 42.984 42.059 0.212 0.000 1.117 351 L HN -0.022 nan 8.230 nan 0.000 0.456 352 K N 2.047 122.501 120.400 0.090 0.000 2.375 352 K HA 0.361 4.688 4.320 0.013 0.000 0.249 352 K C -0.900 175.732 176.600 0.054 0.000 0.942 352 K CA -0.853 55.473 56.287 0.064 0.000 0.806 352 K CB 2.103 34.639 32.500 0.059 0.000 1.227 352 K HN 0.492 nan 8.250 nan 0.000 0.430 353 E N 2.139 122.363 120.200 0.038 0.000 2.398 353 E HA -0.011 4.347 4.350 0.013 0.000 0.263 353 E C -0.412 176.209 176.600 0.034 0.000 1.046 353 E CA -0.177 56.242 56.400 0.031 0.000 0.908 353 E CB 0.703 30.416 29.700 0.022 0.000 0.963 353 E HN 0.304 nan 8.360 nan 0.000 0.431 354 K N 2.711 123.132 120.400 0.034 0.000 2.511 354 K HA -0.149 4.179 4.320 0.013 0.000 0.277 354 K C 0.347 176.964 176.600 0.029 0.000 1.025 354 K CA 0.416 56.722 56.287 0.033 0.000 1.112 354 K CB 0.388 32.906 32.500 0.030 0.000 0.859 354 K HN 0.397 nan 8.250 nan 0.000 0.485 355 Q N 0.000 119.817 119.800 0.028 0.000 2.315 355 Q HA 0.000 4.348 4.340 0.013 0.000 0.214 355 Q CA 0.000 55.818 55.803 0.025 0.000 1.022 355 Q CB 0.000 28.752 28.738 0.024 0.000 1.108 355 Q HN 0.000 nan 8.270 nan 0.000 0.481