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 3pay_1_D DATA FIRST_RESID 0 DATA SEQUENCE GXXXXXXXXX XXXXXXXXXX ScDSIREDLP RcELWLEFVF DYNXEYADAF DATA SEQUENCE NPQVKSVDVL VFDSDDKLLF TKSVKVAALV GGNRXSLTDE LDFGSYKVLT DATA SEQUENCE VGSLSDRFRL SDNAGNKLVP GTTTLQQVIV SLKRETGGVN FEFQHLYFGE DATA SEQUENCE VVEVDHLPSN TNHKIYPVNL IRDTNRFNLA LXGYEENKVD GTQYTFEIQA DATA SEQUENCE PENAVYSWEN EPTGQGPITY VPYYTGPGEI SDVVXSARLN TXRLLNRSGW DATA SEQUENCE DYKFIIRDAN TEAEVWSYNL XTLLSIARPV SRYDGTELPF QEYLDRQSEW DATA SEQUENCE NLVFTVVEKN GGGFLQIGIV VGTWIHWLHG XE 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 0 G HA2 0.000 nan 3.960 nan 0.000 0.244 0 G HA3 0.000 3.960 3.960 0.001 0.000 0.244 0 G C 0.000 174.867 174.900 -0.055 0.000 0.946 0 G CA 0.000 45.072 45.100 -0.047 0.000 0.502 21 c N 0.941 119.396 118.600 -0.243 0.000 3.044 21 c HA 0.949 5.519 4.570 0.001 0.000 0.315 21 c C -1.496 172.524 174.090 -0.117 0.000 1.320 21 c CA -0.502 55.687 56.329 -0.233 0.000 1.582 21 c CB 1.656 43.863 42.510 -0.506 0.000 2.039 21 c HN 0.477 nan 8.230 nan 0.000 0.466 22 D N 0.009 120.373 120.400 -0.061 0.000 2.688 22 D HA 0.264 4.905 4.640 0.001 0.000 0.210 22 D C 0.067 176.360 176.300 -0.011 0.000 1.333 22 D CA -0.138 53.830 54.000 -0.054 0.000 0.920 22 D CB 2.162 42.933 40.800 -0.048 0.000 1.554 22 D HN 0.650 nan 8.370 nan 0.000 0.579 23 S N 1.857 117.543 115.700 -0.024 0.000 2.603 23 S HA 0.092 4.562 4.470 0.001 0.000 0.220 23 S C 1.653 176.275 174.600 0.037 0.000 0.967 23 S CA 0.825 59.060 58.200 0.060 0.000 0.920 23 S CB 0.207 63.503 63.200 0.161 0.000 0.773 23 S HN 0.646 nan 8.310 nan 0.000 0.529 24 I N 0.974 121.534 120.570 -0.016 0.000 3.196 24 I HA 0.541 4.712 4.170 0.001 0.000 0.248 24 I C 1.373 177.491 176.117 0.002 0.000 1.105 24 I CA 0.512 61.806 61.300 -0.009 0.000 1.482 24 I CB -1.443 36.532 38.000 -0.041 0.000 1.400 24 I HN 0.381 nan 8.210 nan 0.000 0.464 25 R N 1.568 122.064 120.500 -0.008 0.000 2.643 25 R HA 0.547 4.888 4.340 0.001 0.000 0.270 25 R C 1.167 177.474 176.300 0.012 0.000 1.061 25 R CA 0.723 56.822 56.100 -0.001 0.000 1.107 25 R CB -1.360 28.934 30.300 -0.009 0.000 0.999 25 R HN 1.376 nan 8.270 nan 0.000 0.460 26 E N 0.133 120.342 120.200 0.014 0.000 2.371 26 E HA -0.025 4.325 4.350 0.001 0.000 0.194 26 E C 2.087 178.699 176.600 0.021 0.000 1.012 26 E CA 1.419 57.831 56.400 0.021 0.000 0.860 26 E CB -0.850 28.861 29.700 0.018 0.000 0.811 26 E HN 0.974 nan 8.360 nan 0.000 0.502 27 D N 0.047 120.456 120.400 0.014 0.000 2.144 27 D HA 0.237 4.878 4.640 0.001 0.000 0.199 27 D C 1.196 177.508 176.300 0.019 0.000 0.984 27 D CA 1.059 55.067 54.000 0.014 0.000 0.834 27 D CB -0.130 40.673 40.800 0.006 0.000 0.955 27 D HN 0.432 nan 8.370 nan 0.000 0.465 28 L N -0.077 121.158 121.223 0.020 0.000 2.330 28 L HA 0.492 4.832 4.340 0.001 0.000 0.271 28 L C -2.167 174.735 176.870 0.054 0.000 1.013 28 L CA -2.064 52.792 54.840 0.028 0.000 0.816 28 L CB 2.475 44.536 42.059 0.002 0.000 1.287 28 L HN 0.059 nan 8.230 nan 0.000 0.435 29 P HA 0.143 nan 4.420 nan 0.000 0.274 29 P C -1.227 176.171 177.300 0.163 0.000 1.246 29 P CA -0.691 62.496 63.100 0.145 0.000 0.795 29 P CB 0.499 32.330 31.700 0.219 0.000 1.006 30 R N 0.504 121.113 120.500 0.182 0.000 2.623 30 R HA 0.197 4.538 4.340 0.001 0.000 0.271 30 R C -0.691 175.789 176.300 0.299 0.000 1.043 30 R CA -0.331 55.889 56.100 0.199 0.000 1.083 30 R CB -0.613 29.797 30.300 0.184 0.000 0.974 30 R HN 0.338 nan 8.270 nan 0.000 0.436 31 c N 3.414 122.172 118.600 0.263 0.000 2.627 31 c HA 0.113 4.683 4.570 0.001 0.000 0.404 31 c C 0.380 174.758 174.090 0.481 0.000 1.340 31 c CA -0.128 56.385 56.329 0.307 0.000 1.758 31 c CB -0.893 41.746 42.510 0.215 0.000 2.501 31 c HN 0.724 nan 8.230 nan 0.000 0.588 32 E N 1.584 122.156 120.200 0.620 0.000 2.231 32 E HA 0.496 4.846 4.350 0.001 0.000 0.277 32 E C -0.803 175.997 176.600 0.333 0.000 0.999 32 E CA -0.597 56.043 56.400 0.400 0.000 0.827 32 E CB 1.480 31.454 29.700 0.457 0.000 1.101 32 E HN 0.467 nan 8.360 nan 0.000 0.393 33 L N 4.099 125.329 121.223 0.012 0.000 2.342 33 L HA 0.464 4.805 4.340 0.001 0.000 0.276 33 L C -1.959 174.825 176.870 -0.143 0.000 0.997 33 L CA -0.206 54.636 54.840 0.003 0.000 0.838 33 L CB 0.384 42.299 42.059 -0.241 0.000 1.224 33 L HN 0.496 nan 8.230 nan 0.000 0.416 34 W N 4.860 126.185 121.300 0.043 0.000 2.799 34 W HA 0.722 5.382 4.660 0.001 0.000 0.349 34 W C -1.143 175.364 176.519 -0.019 0.000 1.100 34 W CA -0.585 56.755 57.345 -0.009 0.000 1.174 34 W CB 1.679 31.116 29.460 -0.038 0.000 1.427 34 W HN 0.220 nan 8.180 nan 0.000 0.547 35 L N 1.800 123.104 121.223 0.134 0.000 2.322 35 L HA 0.475 4.815 4.340 0.001 0.000 0.281 35 L C -0.309 176.327 176.870 -0.389 0.000 1.014 35 L CA -0.888 53.831 54.840 -0.201 0.000 0.815 35 L CB 1.771 43.561 42.059 -0.449 0.000 1.247 35 L HN 0.426 nan 8.230 nan 0.000 0.421 36 E N 3.095 123.041 120.200 -0.424 0.000 2.155 36 E HA 0.399 4.749 4.350 0.001 0.000 0.264 36 E C -1.453 174.830 176.600 -0.529 0.000 0.886 36 E CA -0.712 55.451 56.400 -0.395 0.000 0.752 36 E CB 0.996 30.576 29.700 -0.200 0.000 1.133 36 E HN 0.305 nan 8.360 nan 0.000 0.414 37 F N 3.458 123.199 119.950 -0.348 0.000 2.420 37 F HA 0.303 4.830 4.527 0.001 0.000 0.352 37 F C 0.001 175.473 175.800 -0.546 0.000 1.108 37 F CA -0.536 57.152 58.000 -0.520 0.000 1.162 37 F CB 1.062 39.513 39.000 -0.915 0.000 1.118 37 F HN 0.107 nan 8.300 nan 0.000 0.510 38 V N 4.319 124.213 119.914 -0.033 0.000 2.656 38 V HA 0.397 4.518 4.120 0.001 0.000 0.307 38 V C -1.124 175.140 176.094 0.284 0.000 1.051 38 V CA -0.908 61.440 62.300 0.081 0.000 0.893 38 V CB 2.182 34.023 31.823 0.030 0.000 0.999 38 V HN 0.540 nan 8.190 nan 0.000 0.426 39 F N 4.945 125.002 119.950 0.179 0.000 2.686 39 F HA 0.513 5.040 4.527 0.001 0.000 0.365 39 F C 0.169 176.039 175.800 0.116 0.000 1.196 39 F CA -1.210 56.889 58.000 0.166 0.000 1.198 39 F CB 0.935 40.012 39.000 0.128 0.000 1.454 39 F HN 0.628 nan 8.300 nan 0.000 0.539 40 D N 1.396 121.598 120.400 -0.329 0.000 2.469 40 D HA 0.039 4.680 4.640 0.001 0.000 0.213 40 D C 0.009 176.107 176.300 -0.337 0.000 1.135 40 D CA 0.092 53.901 54.000 -0.318 0.000 0.834 40 D CB -0.658 40.082 40.800 -0.099 0.000 1.009 40 D HN 0.360 nan 8.370 nan 0.000 0.507 41 Y N 2.562 122.518 120.300 -0.574 0.000 2.830 41 Y HA 0.272 4.822 4.550 0.001 0.000 0.371 41 Y C -0.394 175.223 175.900 -0.471 0.000 1.246 41 Y CA -0.863 57.020 58.100 -0.362 0.000 1.890 41 Y CB -0.897 37.497 38.460 -0.110 0.000 1.995 41 Y HN 0.052 nan 8.280 nan 0.000 0.430 45 Y N -0.869 119.333 120.300 -0.163 0.000 3.721 45 Y HA -0.183 4.367 4.550 0.001 0.000 0.218 45 Y C 0.138 175.926 175.900 -0.188 0.000 1.188 45 Y CA 0.767 58.770 58.100 -0.162 0.000 1.607 45 Y CB -1.745 36.644 38.460 -0.118 0.000 1.496 45 Y HN 0.201 nan 8.280 nan 0.000 0.626 46 A N -0.522 122.227 122.820 -0.119 0.000 2.515 46 A HA 0.579 4.900 4.320 0.001 0.000 0.298 46 A C -0.907 176.605 177.584 -0.121 0.000 1.059 46 A CA -0.697 51.275 52.037 -0.109 0.000 0.698 46 A CB 1.109 20.042 19.000 -0.111 0.000 1.289 46 A HN 0.093 nan 8.150 nan 0.000 0.404 47 D N 1.161 121.521 120.400 -0.068 0.000 2.450 47 D HA 0.438 5.078 4.640 0.001 0.000 0.247 47 D C 0.584 176.900 176.300 0.027 0.000 1.162 47 D CA 1.273 55.261 54.000 -0.020 0.000 0.879 47 D CB 0.938 41.754 40.800 0.027 0.000 1.163 47 D HN 0.719 nan 8.370 nan 0.000 0.472 48 A N 3.878 126.755 122.820 0.096 0.000 2.568 48 A HA 0.108 4.428 4.320 0.001 0.000 0.287 48 A C 1.122 178.850 177.584 0.240 0.000 0.967 48 A CA -0.546 51.585 52.037 0.156 0.000 1.004 48 A CB -0.717 18.373 19.000 0.150 0.000 1.233 48 A HN 0.588 nan 8.150 nan 0.000 0.513 49 F N 1.227 121.260 119.950 0.138 0.000 2.147 49 F HA -0.119 4.408 4.527 0.001 0.000 0.301 49 F C 0.556 176.346 175.800 -0.016 0.000 1.084 49 F CA 1.715 59.752 58.000 0.061 0.000 1.268 49 F CB -0.105 38.943 39.000 0.080 0.000 1.009 49 F HN 0.326 nan 8.300 nan 0.000 0.486 50 N N 0.445 119.172 118.700 0.044 0.000 2.444 50 N HA 0.270 5.010 4.740 0.001 0.000 0.262 50 N C -2.258 173.242 175.510 -0.016 0.000 0.974 50 N CA -1.384 51.643 53.050 -0.037 0.000 0.933 50 N CB 1.344 39.867 38.487 0.060 0.000 1.137 50 N HN -0.077 nan 8.380 nan 0.000 0.498 51 P HA 0.165 nan 4.420 nan 0.000 0.290 51 P C 0.257 177.468 177.300 -0.148 0.000 1.519 51 P CA -0.054 62.984 63.100 -0.104 0.000 1.189 51 P CB 0.864 32.534 31.700 -0.050 0.000 1.569 52 Q N 0.131 119.833 119.800 -0.164 0.000 2.020 52 Q HA 0.006 4.346 4.340 0.001 0.000 0.202 52 Q C 0.766 176.547 176.000 -0.365 0.000 0.982 52 Q CA 1.172 56.871 55.803 -0.174 0.000 0.838 52 Q CB -0.669 27.992 28.738 -0.129 0.000 0.899 52 Q HN 0.171 nan 8.270 nan 0.000 0.423 53 V N 1.891 121.367 119.914 -0.731 0.000 2.461 53 V HA 0.025 4.146 4.120 0.001 0.000 0.275 53 V C 1.097 176.836 176.094 -0.591 0.000 1.047 53 V CA 0.049 61.820 62.300 -0.881 0.000 0.955 53 V CB 1.458 32.507 31.823 -1.291 0.000 0.988 53 V HN 0.082 nan 8.190 nan 0.000 0.471 54 K N 1.866 122.071 120.400 -0.325 0.000 2.308 54 K HA 0.238 4.558 4.320 0.001 0.000 0.197 54 K C 0.667 177.165 176.600 -0.169 0.000 1.049 54 K CA 0.659 56.826 56.287 -0.200 0.000 0.991 54 K CB 0.796 33.243 32.500 -0.088 0.000 0.836 54 K HN 0.959 nan 8.250 nan 0.000 0.500 55 S N -0.779 114.817 115.700 -0.172 0.000 2.625 55 S HA 0.668 5.139 4.470 0.001 0.000 0.271 55 S C -0.877 173.633 174.600 -0.149 0.000 1.161 55 S CA -0.434 57.692 58.200 -0.123 0.000 0.820 55 S CB 1.674 64.834 63.200 -0.067 0.000 1.137 55 S HN 0.386 nan 8.310 nan 0.000 0.470 56 V N -1.495 118.322 119.914 -0.161 0.000 2.789 56 V HA 0.835 4.956 4.120 0.001 0.000 0.311 56 V C -1.888 174.123 176.094 -0.138 0.000 1.073 56 V CA -0.743 61.416 62.300 -0.235 0.000 0.921 56 V CB 1.547 33.001 31.823 -0.615 0.000 1.009 56 V HN 0.892 nan 8.190 nan 0.000 0.426 57 D N 2.876 123.218 120.400 -0.097 0.000 2.453 57 D HA 0.602 5.242 4.640 0.001 0.000 0.238 57 D C -0.695 175.584 176.300 -0.035 0.000 1.088 57 D CA -0.118 53.855 54.000 -0.046 0.000 0.854 57 D CB 1.956 42.742 40.800 -0.024 0.000 1.076 57 D HN 0.592 nan 8.370 nan 0.000 0.533 58 V N 3.658 123.567 119.914 -0.009 0.000 2.347 58 V HA 0.330 4.451 4.120 0.001 0.000 0.280 58 V C -0.440 175.595 176.094 -0.098 0.000 1.021 58 V CA -0.765 61.537 62.300 0.004 0.000 0.847 58 V CB 0.945 32.825 31.823 0.095 0.000 0.990 58 V HN 0.378 nan 8.190 nan 0.000 0.444 59 L N 6.421 127.568 121.223 -0.126 0.000 2.264 59 L HA 0.498 4.839 4.340 0.001 0.000 0.289 59 L C -0.085 176.489 176.870 -0.493 0.000 1.044 59 L CA 0.104 54.753 54.840 -0.318 0.000 0.807 59 L CB 1.466 43.441 42.059 -0.139 0.000 1.192 59 L HN 0.359 nan 8.230 nan 0.000 0.425 60 V N 4.210 123.611 119.914 -0.855 0.000 2.384 60 V HA 0.477 4.598 4.120 0.001 0.000 0.287 60 V C -0.322 175.284 176.094 -0.812 0.000 1.020 60 V CA -0.481 61.348 62.300 -0.784 0.000 0.850 60 V CB 1.100 32.213 31.823 -1.184 0.000 0.987 60 V HN 0.370 nan 8.190 nan 0.000 0.436 61 F N 2.858 122.728 119.950 -0.134 0.000 2.480 61 F HA 0.545 5.072 4.527 0.001 0.000 0.329 61 F C 0.548 176.391 175.800 0.071 0.000 1.091 61 F CA -1.023 56.951 58.000 -0.045 0.000 0.972 61 F CB 1.345 40.311 39.000 -0.056 0.000 1.150 61 F HN 0.659 nan 8.300 nan 0.000 0.467 62 D N -0.567 119.963 120.400 0.217 0.000 2.447 62 D HA 0.117 4.757 4.640 0.001 0.000 0.265 62 D C 1.153 177.469 176.300 0.027 0.000 1.250 62 D CA -0.266 53.828 54.000 0.156 0.000 1.046 62 D CB 0.148 41.020 40.800 0.119 0.000 1.095 62 D HN 0.422 nan 8.370 nan 0.000 0.555 63 S N -1.441 114.203 115.700 -0.093 0.000 2.469 63 S HA -0.171 4.300 4.470 0.001 0.000 0.238 63 S C 0.749 175.320 174.600 -0.048 0.000 0.998 63 S CA 0.823 58.963 58.200 -0.100 0.000 0.957 63 S CB -0.352 62.770 63.200 -0.131 0.000 0.764 63 S HN 0.490 nan 8.310 nan 0.000 0.514 64 D N 1.046 121.435 120.400 -0.019 0.000 2.340 64 D HA 0.134 4.775 4.640 0.001 0.000 0.217 64 D C -0.226 176.066 176.300 -0.014 0.000 1.081 64 D CA 0.209 54.200 54.000 -0.015 0.000 0.842 64 D CB 0.044 40.843 40.800 -0.002 0.000 0.934 64 D HN 0.185 nan 8.370 nan 0.000 0.511 65 D N 0.020 120.420 120.400 0.001 0.000 3.079 65 D HA -0.137 4.503 4.640 0.001 0.000 0.214 65 D C -0.247 176.119 176.300 0.109 0.000 1.145 65 D CA 0.750 54.740 54.000 -0.017 0.000 0.958 65 D CB -1.298 39.400 40.800 -0.169 0.000 1.117 65 D HN 0.096 nan 8.370 nan 0.000 0.416 66 K N -0.027 120.462 120.400 0.149 0.000 2.205 66 K HA 0.396 4.716 4.320 0.001 0.000 0.279 66 K C 0.288 177.018 176.600 0.218 0.000 1.027 66 K CA -0.876 55.516 56.287 0.175 0.000 0.932 66 K CB 1.432 33.982 32.500 0.084 0.000 1.032 66 K HN 0.237 nan 8.250 nan 0.000 0.466 67 L N 3.497 124.826 121.223 0.176 0.000 2.540 67 L HA 0.066 4.407 4.340 0.001 0.000 0.276 67 L C 0.779 177.547 176.870 -0.170 0.000 1.212 67 L CA 0.692 55.396 54.840 -0.227 0.000 0.893 67 L CB -0.173 41.782 42.059 -0.173 0.000 1.138 67 L HN 0.746 nan 8.230 nan 0.000 0.491 68 L N 5.221 126.271 121.223 -0.288 0.000 2.265 68 L HA 0.295 4.635 4.340 0.001 0.000 0.195 68 L C -0.049 176.832 176.870 0.018 0.000 1.083 68 L CA 0.326 55.113 54.840 -0.089 0.000 0.798 68 L CB -0.098 41.929 42.059 -0.053 0.000 0.989 68 L HN 0.747 nan 8.230 nan 0.000 0.472 69 F N -3.579 116.242 119.950 -0.214 0.000 2.817 69 F HA 0.586 5.114 4.527 0.001 0.000 0.317 69 F C -1.111 174.570 175.800 -0.200 0.000 1.168 69 F CA -1.011 56.885 58.000 -0.174 0.000 0.911 69 F CB 1.169 40.087 39.000 -0.138 0.000 1.337 69 F HN -0.445 nan 8.300 nan 0.000 0.464 70 T N 1.002 115.613 114.554 0.096 0.000 2.848 70 T HA 0.437 4.788 4.350 0.001 0.000 0.285 70 T C -1.133 173.661 174.700 0.158 0.000 0.995 70 T CA -0.889 61.221 62.100 0.017 0.000 0.970 70 T CB 1.604 70.457 68.868 -0.025 0.000 0.976 70 T HN 0.552 nan 8.240 nan 0.000 0.441 71 K N 2.111 122.594 120.400 0.138 0.000 2.389 71 K HA 0.441 4.761 4.320 0.001 0.000 0.261 71 K C -0.313 176.314 176.600 0.045 0.000 1.014 71 K CA -0.447 55.911 56.287 0.118 0.000 0.920 71 K CB 1.356 33.953 32.500 0.161 0.000 1.149 71 K HN 0.496 nan 8.250 nan 0.000 0.444 72 S N 3.216 118.930 115.700 0.024 0.000 2.404 72 S HA 0.350 4.820 4.470 0.001 0.000 0.309 72 S C -0.602 173.995 174.600 -0.005 0.000 1.076 72 S CA -0.563 57.637 58.200 0.001 0.000 1.095 72 S CB 0.296 63.499 63.200 0.004 0.000 0.972 72 S HN 0.280 nan 8.310 nan 0.000 0.484 73 V N 4.801 124.703 119.914 -0.020 0.000 2.638 73 V HA 0.418 4.538 4.120 0.001 0.000 0.306 73 V C -0.298 175.779 176.094 -0.030 0.000 1.052 73 V CA -0.994 61.298 62.300 -0.014 0.000 0.885 73 V CB 2.395 34.221 31.823 0.005 0.000 0.999 73 V HN 0.700 nan 8.190 nan 0.000 0.424 74 K N 2.627 123.017 120.400 -0.017 0.000 2.298 74 K HA 0.230 4.551 4.320 0.001 0.000 0.280 74 K C 1.052 177.647 176.600 -0.009 0.000 1.032 74 K CA -0.268 56.004 56.287 -0.025 0.000 0.958 74 K CB 1.486 33.975 32.500 -0.017 0.000 0.978 74 K HN 0.551 nan 8.250 nan 0.000 0.472 75 V N 1.948 121.846 119.914 -0.025 0.000 2.428 75 V HA -0.331 3.790 4.120 0.001 0.000 0.255 75 V C 2.523 178.651 176.094 0.057 0.000 1.080 75 V CA 2.485 64.803 62.300 0.029 0.000 1.083 75 V CB -1.025 30.753 31.823 -0.074 0.000 0.665 75 V HN 0.996 nan 8.190 nan 0.000 0.461 76 A N -0.430 122.405 122.820 0.024 0.000 2.019 76 A HA -0.033 4.288 4.320 0.001 0.000 0.219 76 A C 2.238 179.849 177.584 0.045 0.000 1.164 76 A CA 1.827 53.882 52.037 0.030 0.000 0.644 76 A CB -0.438 18.570 19.000 0.013 0.000 0.805 76 A HN 0.640 nan 8.150 nan 0.000 0.449 77 A N -1.054 121.795 122.820 0.048 0.000 2.238 77 A HA 0.473 4.794 4.320 0.001 0.000 0.210 77 A C 0.757 178.396 177.584 0.092 0.000 1.179 77 A CA -0.209 51.861 52.037 0.056 0.000 0.827 77 A CB -0.203 18.821 19.000 0.039 0.000 0.856 77 A HN 0.402 nan 8.150 nan 0.000 0.488 78 L N 0.871 122.167 121.223 0.121 0.000 2.349 78 L HA 0.228 4.569 4.340 0.001 0.000 0.275 78 L C -0.181 176.786 176.870 0.162 0.000 1.115 78 L CA -0.688 54.258 54.840 0.178 0.000 0.820 78 L CB 1.541 43.741 42.059 0.235 0.000 1.135 78 L HN -0.061 nan 8.230 nan 0.000 0.445 79 V N 3.284 123.316 119.914 0.197 0.000 2.485 79 V HA 0.092 4.213 4.120 0.001 0.000 0.287 79 V C 1.255 177.385 176.094 0.060 0.000 1.022 79 V CA 1.232 63.615 62.300 0.138 0.000 1.067 79 V CB 0.398 32.347 31.823 0.210 0.000 0.967 79 V HN 1.123 nan 8.190 nan 0.000 0.479 80 G N 4.151 112.969 108.800 0.030 0.000 2.166 80 G HA2 -0.094 3.867 3.960 0.001 0.000 0.260 80 G HA3 -0.094 3.867 3.960 0.001 0.000 0.260 80 G C 1.153 176.087 174.900 0.057 0.000 0.986 80 G CA 0.597 45.704 45.100 0.011 0.000 0.683 80 G HN 2.293 nan 8.290 nan 0.000 0.527 81 G N -0.366 108.495 108.800 0.102 0.000 2.159 81 G HA2 -0.150 3.810 3.960 0.001 0.000 0.256 81 G HA3 -0.150 3.810 3.960 0.001 0.000 0.256 81 G C 0.656 175.724 174.900 0.280 0.000 0.977 81 G CA 1.316 46.517 45.100 0.168 0.000 0.652 81 G HN 2.187 nan 8.290 nan 0.000 0.531 82 N N -1.582 117.221 118.700 0.172 0.000 1.938 82 N HA 0.119 4.859 4.740 0.001 0.000 0.225 82 N C 0.453 176.023 175.510 0.099 0.000 1.400 82 N CA -0.023 53.049 53.050 0.038 0.000 0.772 82 N CB 0.341 38.760 38.487 -0.114 0.000 1.124 82 N HN 0.527 nan 8.380 nan 0.000 0.513 86 L N 3.436 124.377 121.223 -0.471 0.000 3.135 86 L HA 0.206 4.547 4.340 0.001 0.000 0.279 86 L C 1.811 178.445 176.870 -0.393 0.000 1.200 86 L CA -0.089 54.561 54.840 -0.316 0.000 1.016 86 L CB 0.251 42.179 42.059 -0.220 0.000 1.391 86 L HN 0.664 nan 8.230 nan 0.000 0.588 87 T N -0.266 114.020 114.554 -0.447 0.000 2.635 87 T HA -0.187 4.163 4.350 0.001 0.000 0.267 87 T C 1.146 175.703 174.700 -0.239 0.000 1.040 87 T CA 1.807 63.699 62.100 -0.347 0.000 1.156 87 T CB -0.079 68.637 68.868 -0.253 0.000 0.863 87 T HN 0.267 nan 8.240 nan 0.000 0.430 88 D N 0.372 120.635 120.400 -0.229 0.000 2.350 88 D HA 0.030 4.671 4.640 0.001 0.000 0.213 88 D C 1.957 178.129 176.300 -0.214 0.000 1.031 88 D CA 0.310 54.201 54.000 -0.182 0.000 0.861 88 D CB 0.059 40.766 40.800 -0.155 0.000 0.926 88 D HN 0.417 nan 8.370 nan 0.000 0.520 89 E N 0.060 120.103 120.200 -0.261 0.000 2.276 89 E HA 0.128 4.478 4.350 0.001 0.000 0.193 89 E C 0.759 177.214 176.600 -0.242 0.000 0.983 89 E CA 0.298 56.507 56.400 -0.317 0.000 0.861 89 E CB 1.178 30.679 29.700 -0.333 0.000 0.817 89 E HN 0.276 nan 8.360 nan 0.000 0.485 90 L N 1.636 122.717 121.223 -0.237 0.000 2.381 90 L HA 0.328 4.668 4.340 0.001 0.000 0.268 90 L C -0.180 176.638 176.870 -0.087 0.000 0.997 90 L CA -1.003 53.704 54.840 -0.222 0.000 0.818 90 L CB 2.079 43.842 42.059 -0.494 0.000 1.310 90 L HN -0.239 nan 8.230 nan 0.000 0.416 91 D N 0.824 121.240 120.400 0.027 0.000 2.377 91 D HA 0.245 4.885 4.640 0.001 0.000 0.245 91 D C -0.345 176.032 176.300 0.130 0.000 1.196 91 D CA 0.077 54.066 54.000 -0.019 0.000 0.962 91 D CB 0.648 41.486 40.800 0.063 0.000 1.127 91 D HN 0.011 nan 8.370 nan 0.000 0.471 92 F N 0.237 120.296 119.950 0.182 0.000 2.529 92 F HA 0.435 4.962 4.527 0.001 0.000 0.365 92 F C 1.477 177.356 175.800 0.132 0.000 1.102 92 F CA 0.530 58.575 58.000 0.076 0.000 1.271 92 F CB 0.333 39.276 39.000 -0.094 0.000 1.120 92 F HN 0.359 nan 8.300 nan 0.000 0.579 93 G N 0.790 109.771 108.800 0.301 0.000 2.356 93 G HA2 0.319 4.279 3.960 0.001 0.000 0.288 93 G HA3 0.319 4.279 3.960 0.001 0.000 0.288 93 G C -1.739 173.061 174.900 -0.167 0.000 1.302 93 G CA -1.094 44.004 45.100 -0.003 0.000 0.887 93 G HN 0.555 nan 8.290 nan 0.000 0.521 94 S N -0.283 115.156 115.700 -0.434 0.000 2.451 94 S HA 0.835 5.305 4.470 0.001 0.000 0.301 94 S C -1.263 172.959 174.600 -0.631 0.000 1.116 94 S CA -0.299 57.698 58.200 -0.339 0.000 1.093 94 S CB 0.992 64.099 63.200 -0.154 0.000 1.017 94 S HN 0.487 nan 8.310 nan 0.000 0.482 95 Y N 0.729 121.029 120.300 0.000 0.000 2.638 95 Y HA 0.556 5.106 4.550 0.001 0.000 0.339 95 Y C -0.011 175.869 175.900 -0.033 0.000 1.084 95 Y CA -1.180 56.910 58.100 -0.016 0.000 1.068 95 Y CB 1.537 39.971 38.460 -0.043 0.000 1.294 95 Y HN 0.372 nan 8.280 nan 0.000 0.480 96 K N 1.147 121.659 120.400 0.186 0.000 2.345 96 K HA 0.708 5.028 4.320 0.001 0.000 0.255 96 K C -1.712 175.009 176.600 0.203 0.000 0.934 96 K CA -0.774 55.596 56.287 0.139 0.000 0.801 96 K CB 2.419 34.974 32.500 0.091 0.000 1.137 96 K HN 0.329 nan 8.250 nan 0.000 0.424 97 V N 4.341 124.320 119.914 0.109 0.000 2.448 97 V HA 0.383 4.503 4.120 0.001 0.000 0.295 97 V C -1.005 175.163 176.094 0.124 0.000 1.025 97 V CA -0.905 61.440 62.300 0.075 0.000 0.859 97 V CB 1.498 33.305 31.823 -0.028 0.000 0.988 97 V HN 0.538 nan 8.190 nan 0.000 0.431 98 L N 5.144 126.468 121.223 0.168 0.000 2.341 98 L HA 0.833 5.173 4.340 0.001 0.000 0.278 98 L C -0.035 176.841 176.870 0.011 0.000 1.005 98 L CA 0.499 55.411 54.840 0.120 0.000 0.818 98 L CB 2.291 44.513 42.059 0.273 0.000 1.259 98 L HN 0.744 nan 8.230 nan 0.000 0.418 99 T N 3.652 118.139 114.554 -0.112 0.000 2.876 99 T HA 0.703 5.053 4.350 0.001 0.000 0.289 99 T C -1.096 173.443 174.700 -0.269 0.000 1.014 99 T CA -0.527 61.521 62.100 -0.086 0.000 0.986 99 T CB 1.860 70.794 68.868 0.109 0.000 1.021 99 T HN 0.285 nan 8.240 nan 0.000 0.458 100 V N 2.009 121.824 119.914 -0.165 0.000 2.443 100 V HA 0.721 4.842 4.120 0.001 0.000 0.293 100 V C 0.534 176.592 176.094 -0.060 0.000 1.021 100 V CA -0.805 61.413 62.300 -0.137 0.000 0.848 100 V CB 1.717 33.481 31.823 -0.097 0.000 0.998 100 V HN 1.083 nan 8.190 nan 0.000 0.424 101 G N 1.723 110.530 108.800 0.011 0.000 2.348 101 G HA2 0.494 4.455 3.960 0.001 0.000 0.312 101 G HA3 0.494 4.455 3.960 0.001 0.000 0.312 101 G C 0.217 175.182 174.900 0.110 0.000 1.126 101 G CA -0.213 44.905 45.100 0.029 0.000 0.865 101 G HN 0.983 nan 8.290 nan 0.000 0.474 102 S N -0.803 114.915 115.700 0.029 0.000 3.711 102 S HA -0.202 4.268 4.470 0.001 0.000 0.374 102 S C 0.343 174.974 174.600 0.052 0.000 0.969 102 S CA 0.202 58.437 58.200 0.059 0.000 1.198 102 S CB -1.161 62.146 63.200 0.179 0.000 0.903 102 S HN 0.929 nan 8.310 nan 0.000 0.493 103 L N 3.072 124.311 121.223 0.026 0.000 2.536 103 L HA 0.341 4.681 4.340 0.001 0.000 0.282 103 L C 0.798 177.732 176.870 0.107 0.000 1.147 103 L CA 0.471 55.341 54.840 0.051 0.000 0.936 103 L CB -0.025 42.057 42.059 0.038 0.000 1.279 103 L HN 0.480 nan 8.230 nan 0.000 0.461 104 S N 1.592 117.410 115.700 0.197 0.000 2.681 104 S HA 0.251 4.722 4.470 0.001 0.000 0.270 104 S C 0.913 175.623 174.600 0.183 0.000 1.209 104 S CA -0.132 58.186 58.200 0.197 0.000 0.988 104 S CB 0.909 64.263 63.200 0.256 0.000 1.006 104 S HN 0.687 nan 8.310 nan 0.000 0.558 105 D N 0.050 120.509 120.400 0.098 0.000 2.351 105 D HA -0.119 4.521 4.640 0.001 0.000 0.216 105 D C 1.317 177.610 176.300 -0.011 0.000 0.968 105 D CA 0.637 54.660 54.000 0.038 0.000 0.899 105 D CB -0.195 40.606 40.800 0.002 0.000 0.907 105 D HN 0.375 nan 8.370 nan 0.000 0.514 106 R N -0.759 119.720 120.500 -0.035 0.000 2.310 106 R HA 0.213 4.554 4.340 0.001 0.000 0.202 106 R C -0.246 175.805 176.300 -0.415 0.000 0.933 106 R CA -0.002 55.952 56.100 -0.244 0.000 1.054 106 R CB -0.094 30.051 30.300 -0.258 0.000 0.985 106 R HN 0.234 nan 8.270 nan 0.000 0.489 107 F N -0.343 119.625 119.950 0.030 0.000 2.561 107 F HA 0.508 5.035 4.527 0.001 0.000 0.321 107 F C 0.337 176.162 175.800 0.040 0.000 1.065 107 F CA -1.047 56.972 58.000 0.030 0.000 0.934 107 F CB 1.759 40.770 39.000 0.018 0.000 1.215 107 F HN -0.365 nan 8.300 nan 0.000 0.471 108 R N 2.159 122.815 120.500 0.259 0.000 2.533 108 R HA 0.601 4.941 4.340 0.001 0.000 0.288 108 R C -2.146 174.252 176.300 0.163 0.000 1.039 108 R CA -0.918 55.280 56.100 0.163 0.000 0.909 108 R CB 1.655 32.021 30.300 0.109 0.000 1.195 108 R HN 0.671 nan 8.270 nan 0.000 0.438 109 L N 3.911 125.215 121.223 0.134 0.000 2.265 109 L HA 0.512 4.852 4.340 0.001 0.000 0.288 109 L C -0.789 176.148 176.870 0.111 0.000 1.058 109 L CA 0.680 55.597 54.840 0.128 0.000 0.809 109 L CB 1.190 43.312 42.059 0.104 0.000 1.179 109 L HN 0.882 nan 8.230 nan 0.000 0.429 110 S N 1.876 117.649 115.700 0.121 0.000 2.757 110 S HA 0.648 5.118 4.470 0.001 0.000 0.285 110 S C -1.104 173.563 174.600 0.112 0.000 1.196 110 S CA -0.704 57.556 58.200 0.101 0.000 0.856 110 S CB 0.877 64.127 63.200 0.084 0.000 1.212 110 S HN 0.608 nan 8.310 nan 0.000 0.516 111 D N -0.053 120.403 120.400 0.093 0.000 2.423 111 D HA 0.274 4.914 4.640 0.001 0.000 0.255 111 D C 0.977 177.329 176.300 0.086 0.000 1.174 111 D CA -0.520 53.537 54.000 0.094 0.000 1.008 111 D CB 0.026 40.871 40.800 0.075 0.000 1.101 111 D HN 0.547 nan 8.370 nan 0.000 0.516 112 N N -0.348 118.401 118.700 0.082 0.000 2.585 112 N HA -0.117 4.623 4.740 0.001 0.000 0.188 112 N C 1.069 176.609 175.510 0.050 0.000 1.102 112 N CA 1.095 54.188 53.050 0.071 0.000 0.920 112 N CB -0.524 38.006 38.487 0.071 0.000 0.963 112 N HN 0.472 nan 8.380 nan 0.000 0.447 113 A N -0.878 121.970 122.820 0.046 0.000 2.308 113 A HA 0.585 4.905 4.320 0.001 0.000 0.217 113 A C 1.561 179.165 177.584 0.035 0.000 1.216 113 A CA 0.281 52.339 52.037 0.034 0.000 0.864 113 A CB -0.355 18.663 19.000 0.029 0.000 0.902 113 A HN 0.536 nan 8.150 nan 0.000 0.499 114 G N -0.391 108.436 108.800 0.045 0.000 2.141 114 G HA2 -0.203 3.758 3.960 0.001 0.000 0.231 114 G HA3 -0.203 3.758 3.960 0.001 0.000 0.231 114 G C -0.279 174.647 174.900 0.043 0.000 0.984 114 G CA 0.030 45.157 45.100 0.045 0.000 0.660 114 G HN 0.442 nan 8.290 nan 0.000 0.525 115 N N 0.731 119.458 118.700 0.044 0.000 2.487 115 N HA 0.423 5.164 4.740 0.001 0.000 0.292 115 N C 0.311 175.849 175.510 0.047 0.000 1.108 115 N CA -0.377 52.697 53.050 0.040 0.000 0.956 115 N CB 1.156 39.663 38.487 0.034 0.000 1.176 115 N HN 0.168 nan 8.380 nan 0.000 0.484 116 K N 0.927 121.352 120.400 0.041 0.000 2.561 116 K HA 0.040 4.360 4.320 0.001 0.000 0.280 116 K C 0.565 177.193 176.600 0.047 0.000 0.975 116 K CA -0.192 56.120 56.287 0.042 0.000 1.024 116 K CB -0.278 32.241 32.500 0.032 0.000 0.883 116 K HN 0.346 nan 8.250 nan 0.000 0.496 117 L N 2.097 123.351 121.223 0.052 0.000 2.513 117 L HA 0.112 4.453 4.340 0.001 0.000 0.272 117 L C 0.116 177.009 176.870 0.038 0.000 1.187 117 L CA -0.281 54.592 54.840 0.055 0.000 0.895 117 L CB 0.339 42.431 42.059 0.055 0.000 1.147 117 L HN 0.326 nan 8.230 nan 0.000 0.483 118 V N 5.469 125.407 119.914 0.040 0.000 2.293 118 V HA 0.251 4.371 4.120 0.001 0.000 0.275 118 V C -2.093 174.016 176.094 0.025 0.000 1.021 118 V CA -1.823 60.495 62.300 0.030 0.000 0.815 118 V CB 1.186 33.027 31.823 0.031 0.000 1.025 118 V HN 0.597 nan 8.190 nan 0.000 0.448 119 P HA 0.261 nan 4.420 nan 0.000 0.267 119 P C 1.065 178.376 177.300 0.018 0.000 1.209 119 P CA 1.236 64.338 63.100 0.003 0.000 0.763 119 P CB 0.777 32.484 31.700 0.011 0.000 0.816 120 G N 2.282 111.095 108.800 0.023 0.000 2.232 120 G HA2 -0.255 3.706 3.960 0.001 0.000 0.226 120 G HA3 -0.255 3.706 3.960 0.001 0.000 0.226 120 G C 0.896 175.818 174.900 0.036 0.000 0.996 120 G CA 0.618 45.737 45.100 0.032 0.000 0.626 120 G HN 0.478 nan 8.290 nan 0.000 0.509 121 T N 0.407 114.984 114.554 0.039 0.000 3.182 121 T HA 0.234 4.585 4.350 0.001 0.000 0.244 121 T C 1.109 175.842 174.700 0.054 0.000 0.981 121 T CA 1.093 63.216 62.100 0.039 0.000 1.182 121 T CB 0.058 68.945 68.868 0.032 0.000 1.043 121 T HN 0.353 nan 8.240 nan 0.000 0.424 122 T N 4.266 118.863 114.554 0.071 0.000 2.867 122 T HA 0.297 4.647 4.350 0.001 0.000 0.297 122 T C 0.546 175.340 174.700 0.156 0.000 0.989 122 T CA 0.038 62.200 62.100 0.102 0.000 1.159 122 T CB 0.439 69.379 68.868 0.120 0.000 0.928 122 T HN 0.528 nan 8.240 nan 0.000 0.538 123 T N 1.491 116.098 114.554 0.089 0.000 2.918 123 T HA 0.380 4.730 4.350 0.001 0.000 0.283 123 T C 1.362 175.994 174.700 -0.114 0.000 1.001 123 T CA -1.103 61.006 62.100 0.014 0.000 1.041 123 T CB 0.923 69.745 68.868 -0.075 0.000 1.028 123 T HN 0.264 nan 8.240 nan 0.000 0.511 124 L N 1.401 122.308 121.223 -0.527 0.000 1.971 124 L HA -0.109 4.232 4.340 0.001 0.000 0.215 124 L C 2.514 179.013 176.870 -0.618 0.000 1.072 124 L CA 2.002 56.209 54.840 -1.054 0.000 0.758 124 L CB -1.360 39.947 42.059 -1.254 0.000 0.889 124 L HN 0.793 nan 8.230 nan 0.000 0.433 125 Q N -0.533 118.837 119.800 -0.717 0.000 2.443 125 Q HA -0.179 4.162 4.340 0.001 0.000 0.213 125 Q C 2.066 178.000 176.000 -0.110 0.000 0.982 125 Q CA 1.388 56.785 55.803 -0.676 0.000 0.894 125 Q CB -0.270 28.157 28.738 -0.517 0.000 0.947 125 Q HN 0.685 nan 8.270 nan 0.000 0.480 126 Q N -0.919 118.844 119.800 -0.061 0.000 2.408 126 Q HA 0.116 4.457 4.340 0.001 0.000 0.205 126 Q C -0.257 175.814 176.000 0.118 0.000 0.919 126 Q CA -0.108 55.723 55.803 0.047 0.000 0.932 126 Q CB 0.835 29.594 28.738 0.035 0.000 1.058 126 Q HN 0.123 nan 8.270 nan 0.000 0.517 127 V N 2.981 122.986 119.914 0.152 0.000 2.637 127 V HA 0.157 4.278 4.120 0.001 0.000 0.296 127 V C 0.137 176.386 176.094 0.259 0.000 1.046 127 V CA 0.079 62.511 62.300 0.220 0.000 1.066 127 V CB 0.394 32.386 31.823 0.281 0.000 0.968 127 V HN 0.209 nan 8.190 nan 0.000 0.483 128 I N 2.437 123.141 120.570 0.223 0.000 2.865 128 I HA 0.807 4.977 4.170 0.001 0.000 0.302 128 I C -1.059 175.195 176.117 0.228 0.000 1.140 128 I CA -1.001 60.432 61.300 0.222 0.000 1.021 128 I CB 2.521 40.615 38.000 0.157 0.000 1.233 128 I HN 0.223 nan 8.210 nan 0.000 0.427 129 V N 3.240 123.314 119.914 0.266 0.000 2.378 129 V HA 0.527 4.647 4.120 0.001 0.000 0.288 129 V C -0.046 176.220 176.094 0.285 0.000 1.016 129 V CA -0.230 62.230 62.300 0.268 0.000 0.840 129 V CB 1.181 33.173 31.823 0.282 0.000 0.994 129 V HN 0.847 nan 8.190 nan 0.000 0.431 130 S N 4.497 120.358 115.700 0.268 0.000 2.503 130 S HA 0.635 5.106 4.470 0.001 0.000 0.301 130 S C -0.553 174.235 174.600 0.312 0.000 1.087 130 S CA -0.546 57.805 58.200 0.252 0.000 1.042 130 S CB 1.848 65.138 63.200 0.150 0.000 1.043 130 S HN 0.672 nan 8.310 nan 0.000 0.489 131 L N 3.772 125.155 121.223 0.266 0.000 2.433 131 L HA 0.253 4.594 4.340 0.001 0.000 0.275 131 L C -0.149 176.733 176.870 0.020 0.000 1.128 131 L CA 0.318 55.157 54.840 -0.001 0.000 0.875 131 L CB -0.167 41.872 42.059 -0.034 0.000 1.171 131 L HN 0.497 nan 8.230 nan 0.000 0.463 132 K N 6.972 127.349 120.400 -0.038 0.000 2.402 132 K HA 0.266 4.586 4.320 0.001 0.000 0.285 132 K C -0.459 176.184 176.600 0.072 0.000 1.054 132 K CA 0.089 56.376 56.287 -0.000 0.000 1.001 132 K CB 0.212 32.678 32.500 -0.058 0.000 0.946 132 K HN 0.663 nan 8.250 nan 0.000 0.473 133 R N 1.379 121.935 120.500 0.093 0.000 2.680 133 R HA 0.255 4.596 4.340 0.001 0.000 0.269 133 R C -0.424 175.926 176.300 0.083 0.000 1.026 133 R CA -0.938 55.260 56.100 0.163 0.000 0.889 133 R CB 0.955 31.378 30.300 0.204 0.000 1.241 133 R HN 0.269 nan 8.270 nan 0.000 0.463 134 E N 0.519 120.771 120.200 0.088 0.000 2.340 134 E HA 0.137 4.488 4.350 0.001 0.000 0.194 134 E C -0.139 176.481 176.600 0.034 0.000 0.996 134 E CA 0.739 57.166 56.400 0.046 0.000 0.869 134 E CB 0.851 30.575 29.700 0.040 0.000 0.835 134 E HN 0.625 nan 8.360 nan 0.000 0.493 135 T N -1.982 112.597 114.554 0.041 0.000 2.778 135 T HA 0.455 4.805 4.350 0.001 0.000 0.293 135 T C 0.597 175.286 174.700 -0.019 0.000 1.144 135 T CA -0.222 61.883 62.100 0.009 0.000 1.010 135 T CB 1.727 70.605 68.868 0.016 0.000 1.325 135 T HN 0.002 nan 8.240 nan 0.000 0.515 136 G N -0.415 108.353 108.800 -0.053 0.000 3.284 136 G HA2 0.434 4.394 3.960 0.001 0.000 0.236 136 G HA3 0.434 4.394 3.960 0.001 0.000 0.236 136 G C 0.498 175.312 174.900 -0.143 0.000 1.158 136 G CA -0.112 44.927 45.100 -0.103 0.000 0.774 136 G HN 0.830 nan 8.290 nan 0.000 0.545 137 G N 0.373 109.111 108.800 -0.103 0.000 2.955 137 G HA2 0.422 4.382 3.960 0.001 0.000 0.336 137 G HA3 0.422 4.382 3.960 0.001 0.000 0.336 137 G C -0.676 174.170 174.900 -0.090 0.000 1.264 137 G CA -0.302 44.734 45.100 -0.107 0.000 1.096 137 G HN 0.079 nan 8.290 nan 0.000 0.486 138 V N 3.731 123.536 119.914 -0.180 0.000 2.370 138 V HA 0.067 4.187 4.120 0.001 0.000 0.257 138 V C 0.520 176.517 176.094 -0.163 0.000 1.064 138 V CA -0.572 61.572 62.300 -0.260 0.000 0.975 138 V CB 0.309 31.967 31.823 -0.275 0.000 1.067 138 V HN 0.827 nan 8.190 nan 0.000 0.485 139 N N 4.528 123.186 118.700 -0.070 0.000 2.321 139 N HA 0.140 4.881 4.740 0.001 0.000 0.242 139 N C -0.518 175.124 175.510 0.220 0.000 1.141 139 N CA -0.365 52.734 53.050 0.083 0.000 0.864 139 N CB 0.204 38.760 38.487 0.115 0.000 1.100 139 N HN 0.500 nan 8.380 nan 0.000 0.510 140 F N -1.414 118.649 119.950 0.188 0.000 2.631 140 F HA 0.669 5.197 4.527 0.001 0.000 0.328 140 F C 0.098 175.884 175.800 -0.023 0.000 1.067 140 F CA -1.660 56.409 58.000 0.115 0.000 0.969 140 F CB 0.958 39.999 39.000 0.068 0.000 1.332 140 F HN -0.141 nan 8.300 nan 0.000 0.490 141 E N 1.190 121.360 120.200 -0.051 0.000 2.216 141 E HA 0.472 4.822 4.350 0.001 0.000 0.279 141 E C -1.750 174.819 176.600 -0.051 0.000 0.997 141 E CA -0.766 55.300 56.400 -0.558 0.000 0.817 141 E CB 1.076 30.115 29.700 -1.102 0.000 1.096 141 E HN 0.537 nan 8.360 nan 0.000 0.393 142 F N 0.568 120.514 119.950 -0.007 0.000 2.563 142 F HA 0.427 4.954 4.527 0.001 0.000 0.316 142 F C -0.252 175.567 175.800 0.033 0.000 1.076 142 F CA -1.239 56.804 58.000 0.072 0.000 0.921 142 F CB 0.651 39.716 39.000 0.109 0.000 1.209 142 F HN 0.279 nan 8.300 nan 0.000 0.462 143 Q N 1.907 121.905 119.800 0.330 0.000 2.394 143 Q HA 0.128 4.468 4.340 0.001 0.000 0.248 143 Q C -0.323 175.830 176.000 0.255 0.000 0.992 143 Q CA -0.456 55.458 55.803 0.185 0.000 0.888 143 Q CB 0.390 29.228 28.738 0.167 0.000 1.257 143 Q HN 0.542 nan 8.270 nan 0.000 0.462 144 H N 1.041 120.198 119.070 0.145 0.000 2.972 144 H HA 0.023 4.579 4.556 0.001 0.000 0.343 144 H C -0.534 174.647 175.328 -0.245 0.000 1.054 144 H CA 0.372 56.387 56.048 -0.056 0.000 1.412 144 H CB 0.381 30.013 29.762 -0.217 0.000 1.385 144 H HN 0.294 nan 8.280 nan 0.000 0.600 145 L N 4.300 125.318 121.223 -0.342 0.000 2.346 145 L HA 0.310 4.651 4.340 0.001 0.000 0.276 145 L C -1.432 175.050 176.870 -0.648 0.000 1.006 145 L CA -0.563 53.978 54.840 -0.499 0.000 0.817 145 L CB 0.945 42.506 42.059 -0.831 0.000 1.272 145 L HN 0.380 nan 8.230 nan 0.000 0.421 146 Y N 4.370 124.575 120.300 -0.159 0.000 2.393 146 Y HA 0.557 5.107 4.550 0.001 0.000 0.341 146 Y C -0.851 175.054 175.900 0.009 0.000 0.988 146 Y CA -0.397 57.645 58.100 -0.095 0.000 1.078 146 Y CB 1.808 40.176 38.460 -0.153 0.000 1.203 146 Y HN 0.479 nan 8.280 nan 0.000 0.453 147 F N 1.415 121.392 119.950 0.046 0.000 2.529 147 F HA 0.757 5.285 4.527 0.001 0.000 0.320 147 F C -0.002 175.853 175.800 0.092 0.000 1.118 147 F CA -0.916 57.105 58.000 0.034 0.000 0.915 147 F CB 1.750 40.721 39.000 -0.048 0.000 1.161 147 F HN 0.559 nan 8.300 nan 0.000 0.445 148 G N 5.288 114.022 108.800 -0.110 0.000 2.533 148 G HA2 0.322 4.283 3.960 0.001 0.000 0.310 148 G HA3 0.322 4.283 3.960 0.001 0.000 0.310 148 G C -0.854 174.048 174.900 0.003 0.000 1.266 148 G CA -0.499 44.627 45.100 0.043 0.000 0.967 148 G HN 0.653 nan 8.290 nan 0.000 0.493 149 E N 0.874 121.213 120.200 0.232 0.000 2.438 149 E HA 0.030 4.380 4.350 0.001 0.000 0.261 149 E C 0.447 177.146 176.600 0.165 0.000 1.103 149 E CA -0.199 56.361 56.400 0.266 0.000 0.959 149 E CB 1.320 31.131 29.700 0.186 0.000 0.958 149 E HN 0.225 nan 8.360 nan 0.000 0.447 150 V N 2.762 122.802 119.914 0.210 0.000 2.625 150 V HA -0.089 4.031 4.120 0.001 0.000 0.305 150 V C 0.122 176.283 176.094 0.113 0.000 1.055 150 V CA 0.541 62.949 62.300 0.180 0.000 1.209 150 V CB 0.277 32.255 31.823 0.258 0.000 0.877 150 V HN 0.303 nan 8.190 nan 0.000 0.489 151 V N 5.569 125.520 119.914 0.061 0.000 2.384 151 V HA 0.292 4.413 4.120 0.001 0.000 0.287 151 V C 0.181 176.238 176.094 -0.062 0.000 1.020 151 V CA -0.783 61.518 62.300 0.000 0.000 0.850 151 V CB 1.580 33.385 31.823 -0.030 0.000 0.987 151 V HN 0.903 nan 8.190 nan 0.000 0.436 152 E N 3.423 123.588 120.200 -0.059 0.000 2.166 152 E HA 0.341 4.691 4.350 0.001 0.000 0.279 152 E C -0.351 176.091 176.600 -0.264 0.000 1.095 152 E CA -0.182 56.171 56.400 -0.078 0.000 0.888 152 E CB 1.479 31.178 29.700 -0.002 0.000 1.041 152 E HN 0.632 nan 8.360 nan 0.000 0.414 153 V N 0.785 120.521 119.914 -0.297 0.000 2.459 153 V HA 0.467 4.587 4.120 0.001 0.000 0.295 153 V C -0.636 175.442 176.094 -0.027 0.000 1.029 153 V CA -0.863 61.100 62.300 -0.563 0.000 0.874 153 V CB 2.004 33.448 31.823 -0.632 0.000 0.985 153 V HN 0.438 nan 8.190 nan 0.000 0.438 154 D N 2.994 123.492 120.400 0.164 0.000 2.408 154 D HA 0.330 4.970 4.640 0.001 0.000 0.243 154 D C -1.340 175.207 176.300 0.411 0.000 1.075 154 D CA -0.129 54.029 54.000 0.264 0.000 0.832 154 D CB 1.848 42.778 40.800 0.216 0.000 1.162 154 D HN 0.893 nan 8.370 nan 0.000 0.515 155 H N 2.724 121.978 119.070 0.307 0.000 2.595 155 H HA 0.463 5.019 4.556 0.001 0.000 0.313 155 H C -1.356 174.225 175.328 0.422 0.000 1.023 155 H CA -0.329 55.942 56.048 0.370 0.000 1.218 155 H CB 0.317 30.305 29.762 0.376 0.000 1.403 155 H HN 0.167 nan 8.280 nan 0.000 0.477 156 L N 7.792 129.122 121.223 0.177 0.000 2.342 156 L HA 0.422 4.762 4.340 0.001 0.000 0.271 156 L C -1.487 175.136 176.870 -0.412 0.000 1.008 156 L CA -1.737 53.045 54.840 -0.095 0.000 0.818 156 L CB 2.160 44.191 42.059 -0.047 0.000 1.296 156 L HN 0.520 nan 8.230 nan 0.000 0.427 157 P HA 0.032 nan 4.420 nan 0.000 0.220 157 P C -0.141 176.930 177.300 -0.382 0.000 1.154 157 P CA 0.580 63.095 63.100 -0.975 0.000 0.830 157 P CB 0.532 31.485 31.700 -1.246 0.000 0.803 158 S N -2.137 113.393 115.700 -0.283 0.000 2.651 158 S HA 0.472 4.942 4.470 0.001 0.000 0.279 158 S C -0.118 174.410 174.600 -0.120 0.000 1.148 158 S CA -0.559 57.541 58.200 -0.165 0.000 0.837 158 S CB 0.720 63.833 63.200 -0.145 0.000 1.138 158 S HN 0.016 nan 8.310 nan 0.000 0.478 159 N N -0.331 118.317 118.700 -0.086 0.000 2.740 159 N HA -0.167 4.574 4.740 0.001 0.000 0.248 159 N C -0.522 174.955 175.510 -0.054 0.000 1.062 159 N CA 1.523 54.536 53.050 -0.062 0.000 0.704 159 N CB -1.416 37.038 38.487 -0.055 0.000 0.968 159 N HN 1.054 nan 8.380 nan 0.000 0.547 160 T N -1.069 113.448 114.554 -0.063 0.000 2.711 160 T HA 0.551 4.901 4.350 0.001 0.000 0.302 160 T C -1.563 173.091 174.700 -0.076 0.000 1.373 160 T CA -0.691 61.379 62.100 -0.049 0.000 1.000 160 T CB 0.791 69.641 68.868 -0.029 0.000 1.483 160 T HN 0.214 nan 8.240 nan 0.000 0.499 161 N N 0.675 119.337 118.700 -0.063 0.000 2.453 161 N HA 0.389 5.129 4.740 0.001 0.000 0.290 161 N C -1.052 174.420 175.510 -0.064 0.000 1.250 161 N CA -0.671 52.319 53.050 -0.099 0.000 0.815 161 N CB 0.752 39.213 38.487 -0.043 0.000 1.381 161 N HN 0.606 nan 8.380 nan 0.000 0.510 162 H N 1.032 120.142 119.070 0.067 0.000 3.046 162 H HA 0.032 4.588 4.556 0.001 0.000 0.303 162 H C 0.093 175.466 175.328 0.074 0.000 1.002 162 H CA 0.491 56.607 56.048 0.114 0.000 1.460 162 H CB 0.502 30.337 29.762 0.123 0.000 1.493 162 H HN 0.042 nan 8.280 nan 0.000 0.559 163 K N 4.838 125.369 120.400 0.219 0.000 2.312 163 K HA 0.288 4.609 4.320 0.001 0.000 0.287 163 K C 0.400 177.046 176.600 0.076 0.000 1.062 163 K CA -0.272 56.035 56.287 0.033 0.000 0.934 163 K CB 0.874 33.444 32.500 0.118 0.000 1.027 163 K HN 0.520 nan 8.250 nan 0.000 0.478 164 I N 4.408 124.919 120.570 -0.099 0.000 2.502 164 I HA 0.160 4.331 4.170 0.001 0.000 0.276 164 I C -0.743 175.287 176.117 -0.144 0.000 1.057 164 I CA -0.865 60.416 61.300 -0.032 0.000 1.163 164 I CB 0.370 38.331 38.000 -0.066 0.000 1.288 164 I HN 0.364 nan 8.210 nan 0.000 0.479 165 Y N 6.393 126.697 120.300 0.006 0.000 2.365 165 Y HA 0.302 4.852 4.550 0.001 0.000 0.340 165 Y C -2.050 173.790 175.900 -0.099 0.000 1.016 165 Y CA -2.365 55.717 58.100 -0.031 0.000 1.196 165 Y CB 0.523 38.971 38.460 -0.020 0.000 1.167 165 Y HN 0.346 nan 8.280 nan 0.000 0.509 166 P HA 0.062 nan 4.420 nan 0.000 0.271 166 P C -0.855 176.435 177.300 -0.017 0.000 1.216 166 P CA -0.070 63.017 63.100 -0.022 0.000 0.771 166 P CB 0.802 32.501 31.700 -0.002 0.000 0.864 167 V N 4.201 124.059 119.914 -0.094 0.000 2.266 167 V HA 0.207 4.327 4.120 0.001 0.000 0.271 167 V C 0.359 176.490 176.094 0.061 0.000 1.032 167 V CA -0.584 61.701 62.300 -0.026 0.000 0.806 167 V CB 0.286 32.059 31.823 -0.083 0.000 1.052 167 V HN 0.558 nan 8.190 nan 0.000 0.449 168 N N 5.076 123.819 118.700 0.072 0.000 2.406 168 N HA 0.354 5.095 4.740 0.001 0.000 0.251 168 N C -0.632 174.972 175.510 0.157 0.000 1.069 168 N CA -0.263 52.846 53.050 0.098 0.000 0.947 168 N CB 1.055 39.566 38.487 0.041 0.000 1.111 168 N HN 0.538 nan 8.380 nan 0.000 0.497 169 L N 3.688 125.077 121.223 0.275 0.000 2.375 169 L HA 0.485 4.826 4.340 0.001 0.000 0.271 169 L C 0.598 177.742 176.870 0.458 0.000 1.107 169 L CA -0.524 54.535 54.840 0.365 0.000 0.806 169 L CB 1.357 43.675 42.059 0.433 0.000 1.146 169 L HN 0.389 nan 8.230 nan 0.000 0.447 170 I N 2.605 123.403 120.570 0.379 0.000 2.441 170 I HA 0.324 4.494 4.170 0.001 0.000 0.295 170 I C -0.107 176.181 176.117 0.285 0.000 0.994 170 I CA -0.702 60.814 61.300 0.360 0.000 1.144 170 I CB 1.506 39.603 38.000 0.162 0.000 1.314 170 I HN 0.641 nan 8.210 nan 0.000 0.445 171 R N 5.830 126.489 120.500 0.265 0.000 2.210 171 R HA 0.137 4.477 4.340 0.001 0.000 0.338 171 R C -0.258 175.965 176.300 -0.128 0.000 1.062 171 R CA -0.364 55.621 56.100 -0.191 0.000 0.902 171 R CB 0.584 30.696 30.300 -0.314 0.000 1.050 171 R HN 0.640 nan 8.270 nan 0.000 0.461 172 D N 1.777 122.049 120.400 -0.213 0.000 2.317 172 D HA -0.044 4.596 4.640 0.001 0.000 0.211 172 D C 0.289 176.534 176.300 -0.091 0.000 0.966 172 D CA 0.996 54.873 54.000 -0.205 0.000 0.876 172 D CB 0.445 41.020 40.800 -0.376 0.000 0.927 172 D HN 0.602 nan 8.370 nan 0.000 0.519 173 T N -1.219 113.337 114.554 0.004 0.000 2.895 173 T HA 0.549 4.899 4.350 0.001 0.000 0.283 173 T C -0.108 174.782 174.700 0.317 0.000 1.014 173 T CA -0.993 61.260 62.100 0.255 0.000 1.037 173 T CB 2.035 71.157 68.868 0.424 0.000 1.006 173 T HN -0.192 nan 8.240 nan 0.000 0.468 174 N N 1.510 120.413 118.700 0.338 0.000 2.249 174 N HA 0.351 5.092 4.740 0.001 0.000 0.296 174 N C -1.014 174.682 175.510 0.309 0.000 1.051 174 N CA -0.777 52.482 53.050 0.348 0.000 0.815 174 N CB 2.849 41.568 38.487 0.387 0.000 1.487 174 N HN 0.504 nan 8.380 nan 0.000 0.475 175 R N 1.182 121.821 120.500 0.231 0.000 2.346 175 R HA 0.457 4.797 4.340 0.001 0.000 0.311 175 R C -0.894 175.460 176.300 0.091 0.000 0.983 175 R CA -0.413 55.798 56.100 0.185 0.000 0.880 175 R CB 1.041 31.423 30.300 0.136 0.000 1.100 175 R HN 0.385 nan 8.270 nan 0.000 0.453 176 F N 1.513 121.580 119.950 0.195 0.000 2.449 176 F HA 0.275 4.803 4.527 0.001 0.000 0.342 176 F C 0.366 176.253 175.800 0.146 0.000 1.127 176 F CA -0.834 57.288 58.000 0.203 0.000 0.975 176 F CB 1.433 40.543 39.000 0.183 0.000 1.146 176 F HN 0.295 nan 8.300 nan 0.000 0.444 177 N N 5.033 123.885 118.700 0.254 0.000 2.457 177 N HA 0.474 5.215 4.740 0.001 0.000 0.250 177 N C -1.252 174.388 175.510 0.217 0.000 0.982 177 N CA -0.153 53.014 53.050 0.194 0.000 0.941 177 N CB 0.757 39.313 38.487 0.116 0.000 1.120 177 N HN 0.542 nan 8.380 nan 0.000 0.505 178 L N 1.537 122.922 121.223 0.271 0.000 2.342 178 L HA 0.887 5.227 4.340 0.001 0.000 0.271 178 L C -0.049 177.054 176.870 0.390 0.000 1.008 178 L CA -1.011 54.003 54.840 0.290 0.000 0.818 178 L CB 1.855 44.130 42.059 0.360 0.000 1.296 178 L HN 0.398 nan 8.230 nan 0.000 0.427 179 A N 2.326 125.376 122.820 0.382 0.000 2.520 179 A HA 0.808 5.128 4.320 0.001 0.000 0.298 179 A C -1.581 176.317 177.584 0.523 0.000 1.051 179 A CA -0.368 51.913 52.037 0.406 0.000 0.690 179 A CB 2.041 21.156 19.000 0.192 0.000 1.281 179 A HN 0.517 nan 8.150 nan 0.000 0.402 183 Y N 2.607 122.939 120.300 0.053 0.000 2.402 183 Y HA 0.374 4.924 4.550 0.001 0.000 0.333 183 Y C 1.424 177.369 175.900 0.075 0.000 1.076 183 Y CA 1.250 59.405 58.100 0.092 0.000 1.299 183 Y CB 0.177 38.741 38.460 0.174 0.000 1.197 183 Y HN 1.028 nan 8.280 nan 0.000 0.517 184 E N 1.895 121.821 120.200 -0.457 0.000 3.247 184 E HA -0.366 3.985 4.350 0.001 0.000 0.424 184 E C 0.282 176.791 176.600 -0.152 0.000 1.544 184 E CA 1.800 57.966 56.400 -0.390 0.000 1.208 184 E CB -0.773 28.604 29.700 -0.540 0.000 1.473 184 E HN 0.711 nan 8.360 nan 0.000 0.472 185 E N 1.134 121.271 120.200 -0.105 0.000 2.538 185 E HA 0.174 4.524 4.350 0.001 0.000 0.207 185 E C -0.459 176.141 176.600 -0.000 0.000 1.002 185 E CA -0.025 56.351 56.400 -0.040 0.000 0.952 185 E CB 0.034 29.714 29.700 -0.034 0.000 1.031 185 E HN 0.230 nan 8.360 nan 0.000 0.476 186 N N 2.385 121.097 118.700 0.020 0.000 2.427 186 N HA 0.032 4.772 4.740 0.001 0.000 0.269 186 N C 0.320 175.872 175.510 0.070 0.000 1.235 186 N CA 0.328 53.416 53.050 0.065 0.000 0.934 186 N CB 0.696 39.252 38.487 0.114 0.000 1.121 186 N HN 0.114 nan 8.380 nan 0.000 0.480 187 K N 1.163 121.602 120.400 0.065 0.000 2.298 187 K HA 0.569 4.889 4.320 0.001 0.000 0.280 187 K C 0.036 176.695 176.600 0.098 0.000 1.032 187 K CA -0.387 55.941 56.287 0.069 0.000 0.958 187 K CB 0.363 32.896 32.500 0.054 0.000 0.978 187 K HN 0.550 nan 8.250 nan 0.000 0.472 188 V N 1.199 121.178 119.914 0.109 0.000 2.638 188 V HA 0.503 4.624 4.120 0.001 0.000 0.306 188 V C -0.854 175.331 176.094 0.152 0.000 1.052 188 V CA -0.928 61.468 62.300 0.161 0.000 0.885 188 V CB 2.088 34.005 31.823 0.157 0.000 0.999 188 V HN 0.847 nan 8.190 nan 0.000 0.424 189 D N 3.847 124.351 120.400 0.174 0.000 2.393 189 D HA 0.399 5.039 4.640 0.001 0.000 0.232 189 D C 1.448 177.838 176.300 0.150 0.000 1.192 189 D CA 0.736 54.803 54.000 0.112 0.000 0.882 189 D CB 1.447 42.278 40.800 0.052 0.000 1.038 189 D HN 0.720 nan 8.370 nan 0.000 0.499 190 G N 2.600 111.470 108.800 0.117 0.000 2.475 190 G HA2 -0.299 3.662 3.960 0.001 0.000 0.220 190 G HA3 -0.299 3.662 3.960 0.001 0.000 0.220 190 G C 1.384 176.310 174.900 0.044 0.000 1.125 190 G CA 1.431 46.592 45.100 0.101 0.000 0.755 190 G HN 0.584 nan 8.290 nan 0.000 0.565 191 T N -2.369 112.187 114.554 0.003 0.000 3.118 191 T HA 0.086 4.436 4.350 0.001 0.000 0.260 191 T C 1.866 176.513 174.700 -0.088 0.000 1.139 191 T CA 0.787 62.861 62.100 -0.043 0.000 1.085 191 T CB 0.095 68.940 68.868 -0.039 0.000 0.934 191 T HN 0.203 nan 8.240 nan 0.000 0.518 192 Q N -0.053 119.671 119.800 -0.127 0.000 2.360 192 Q HA 0.263 4.603 4.340 0.001 0.000 0.202 192 Q C -0.788 174.863 176.000 -0.581 0.000 0.915 192 Q CA 0.291 55.889 55.803 -0.342 0.000 0.943 192 Q CB 0.282 28.761 28.738 -0.431 0.000 1.064 192 Q HN 0.681 nan 8.270 nan 0.000 0.511 193 Y N -0.284 119.969 120.300 -0.079 0.000 2.536 193 Y HA 0.413 4.964 4.550 0.001 0.000 0.347 193 Y C 0.388 176.164 175.900 -0.206 0.000 1.000 193 Y CA -1.070 56.969 58.100 -0.102 0.000 1.051 193 Y CB 1.897 40.322 38.460 -0.058 0.000 1.259 193 Y HN -0.216 nan 8.280 nan 0.000 0.468 194 T N -1.185 113.354 114.554 -0.024 0.000 2.907 194 T HA 0.771 5.121 4.350 0.001 0.000 0.292 194 T C -1.202 173.473 174.700 -0.041 0.000 1.043 194 T CA -0.734 61.300 62.100 -0.109 0.000 1.003 194 T CB 1.212 70.051 68.868 -0.048 0.000 1.084 194 T HN 0.204 nan 8.240 nan 0.000 0.483 195 F N 0.989 120.943 119.950 0.006 0.000 2.483 195 F HA 0.784 5.311 4.527 0.001 0.000 0.329 195 F C 0.598 176.249 175.800 -0.248 0.000 1.064 195 F CA -0.956 56.968 58.000 -0.127 0.000 0.986 195 F CB 1.765 40.793 39.000 0.047 0.000 1.218 195 F HN 0.971 nan 8.300 nan 0.000 0.484 196 E N 0.612 120.614 120.200 -0.331 0.000 2.396 196 E HA 0.557 4.907 4.350 0.001 0.000 0.280 196 E C -2.059 174.265 176.600 -0.460 0.000 1.065 196 E CA -0.797 55.437 56.400 -0.277 0.000 0.831 196 E CB 1.921 31.534 29.700 -0.145 0.000 1.272 196 E HN 0.511 nan 8.360 nan 0.000 0.443 197 I N 1.747 122.186 120.570 -0.218 0.000 2.410 197 I HA 0.223 4.393 4.170 0.001 0.000 0.286 197 I C -0.503 175.610 176.117 -0.008 0.000 1.009 197 I CA -0.674 60.553 61.300 -0.122 0.000 1.111 197 I CB 1.945 39.871 38.000 -0.124 0.000 1.262 197 I HN 0.493 nan 8.210 nan 0.000 0.443 198 Q N 5.599 125.379 119.800 -0.034 0.000 2.303 198 Q HA 0.681 5.021 4.340 0.001 0.000 0.257 198 Q C -1.013 174.954 176.000 -0.055 0.000 0.941 198 Q CA -0.554 55.212 55.803 -0.062 0.000 0.931 198 Q CB 1.667 30.351 28.738 -0.089 0.000 1.215 198 Q HN 0.790 nan 8.270 nan 0.000 0.437 199 A N 5.304 128.061 122.820 -0.104 0.000 2.342 199 A HA 0.602 4.922 4.320 0.001 0.000 0.323 199 A C -2.411 174.938 177.584 -0.391 0.000 1.125 199 A CA -1.685 50.166 52.037 -0.309 0.000 0.785 199 A CB 1.092 20.118 19.000 0.044 0.000 1.221 199 A HN 0.680 nan 8.150 nan 0.000 0.463 200 P HA 0.238 nan 4.420 nan 0.000 0.218 200 P C -0.877 176.103 177.300 -0.533 0.000 1.793 200 P CA 0.303 63.109 63.100 -0.489 0.000 0.941 200 P CB -0.443 30.958 31.700 -0.499 0.000 1.919 201 E N -0.064 119.938 120.200 -0.329 0.000 2.449 201 E HA 0.378 4.729 4.350 0.001 0.000 0.278 201 E C 0.093 176.590 176.600 -0.171 0.000 0.992 201 E CA -0.935 55.321 56.400 -0.241 0.000 0.807 201 E CB 0.103 29.772 29.700 -0.050 0.000 1.350 201 E HN -0.215 nan 8.360 nan 0.000 0.462 202 N N 0.910 119.508 118.700 -0.171 0.000 2.187 202 N HA 0.207 4.947 4.740 0.001 0.000 0.212 202 N C 0.284 175.756 175.510 -0.065 0.000 1.152 202 N CA 0.134 53.107 53.050 -0.128 0.000 0.872 202 N CB 0.766 39.174 38.487 -0.132 0.000 1.025 202 N HN 1.057 nan 8.380 nan 0.000 0.514 203 A N -0.857 121.957 122.820 -0.010 0.000 2.872 203 A HA -0.132 4.188 4.320 0.001 0.000 0.273 203 A C -0.405 177.244 177.584 0.109 0.000 1.442 203 A CA 0.951 53.092 52.037 0.172 0.000 0.801 203 A CB -2.347 16.791 19.000 0.231 0.000 1.031 203 A HN 0.219 nan 8.150 nan 0.000 0.582 204 V N -0.199 119.634 119.914 -0.136 0.000 2.407 204 V HA 0.599 4.719 4.120 0.001 0.000 0.291 204 V C -0.477 175.414 176.094 -0.338 0.000 1.018 204 V CA -0.612 61.641 62.300 -0.078 0.000 0.842 204 V CB 1.341 33.140 31.823 -0.039 0.000 0.996 204 V HN 0.376 nan 8.190 nan 0.000 0.426 205 Y N 2.269 122.608 120.300 0.065 0.000 2.377 205 Y HA 0.552 5.102 4.550 0.001 0.000 0.339 205 Y C 1.002 176.919 175.900 0.028 0.000 1.011 205 Y CA -0.419 57.678 58.100 -0.005 0.000 1.093 205 Y CB 2.218 40.624 38.460 -0.090 0.000 1.201 205 Y HN 0.764 nan 8.280 nan 0.000 0.455 206 S N 3.024 118.761 115.700 0.063 0.000 2.640 206 S HA 0.012 4.482 4.470 0.001 0.000 0.262 206 S C 1.187 175.870 174.600 0.139 0.000 1.232 206 S CA -0.526 57.733 58.200 0.098 0.000 0.988 206 S CB 0.225 63.427 63.200 0.003 0.000 1.034 206 S HN 0.957 nan 8.310 nan 0.000 0.569 207 W N 0.098 121.499 121.300 0.169 0.000 2.421 207 W HA 0.009 4.670 4.660 0.001 0.000 0.270 207 W C 0.829 177.519 176.519 0.286 0.000 1.233 207 W CA 1.228 58.721 57.345 0.248 0.000 1.226 207 W CB -1.047 28.450 29.460 0.061 0.000 1.121 207 W HN 0.743 nan 8.180 nan 0.000 0.579 208 E N 0.572 120.204 120.200 -0.948 0.000 2.489 208 E HA -0.109 4.242 4.350 0.001 0.000 0.193 208 E C 0.326 176.587 176.600 -0.565 0.000 1.057 208 E CA 0.219 56.086 56.400 -0.888 0.000 0.866 208 E CB -0.328 28.742 29.700 -1.050 0.000 0.916 208 E HN 0.058 nan 8.360 nan 0.000 0.500 209 N N 1.669 119.945 118.700 -0.707 0.000 2.815 209 N HA -0.135 4.605 4.740 0.001 0.000 0.249 209 N C -1.432 173.970 175.510 -0.180 0.000 1.114 209 N CA 0.567 53.111 53.050 -0.844 0.000 0.717 209 N CB -0.745 37.063 38.487 -1.133 0.000 1.074 209 N HN 0.092 nan 8.380 nan 0.000 0.555 210 E N 0.156 120.304 120.200 -0.086 0.000 2.179 210 E HA 0.451 4.802 4.350 0.001 0.000 0.275 210 E C -2.340 174.251 176.600 -0.015 0.000 0.945 210 E CA -1.803 54.619 56.400 0.035 0.000 0.792 210 E CB 1.036 30.708 29.700 -0.046 0.000 1.125 210 E HN 0.174 nan 8.360 nan 0.000 0.397 211 P HA -0.039 nan 4.420 nan 0.000 0.266 211 P C 0.900 178.085 177.300 -0.191 0.000 1.195 211 P CA 0.348 63.214 63.100 -0.391 0.000 0.768 211 P CB 0.466 32.033 31.700 -0.221 0.000 0.838 212 T N -0.529 113.902 114.554 -0.206 0.000 3.081 212 T HA 0.271 4.621 4.350 0.001 0.000 0.255 212 T C 0.814 175.451 174.700 -0.105 0.000 1.113 212 T CA 0.310 62.350 62.100 -0.100 0.000 1.082 212 T CB -0.286 68.547 68.868 -0.057 0.000 0.939 212 T HN 0.489 nan 8.240 nan 0.000 0.506 213 G N -0.298 108.407 108.800 -0.159 0.000 2.672 213 G HA2 0.488 4.449 3.960 0.001 0.000 0.292 213 G HA3 0.488 4.449 3.960 0.001 0.000 0.292 213 G C -0.150 174.600 174.900 -0.250 0.000 1.375 213 G CA -0.702 44.297 45.100 -0.168 0.000 0.890 213 G HN 0.128 nan 8.290 nan 0.000 0.476 214 Q N -0.243 119.396 119.800 -0.268 0.000 2.432 214 Q HA 0.189 4.529 4.340 0.001 0.000 0.205 214 Q C 1.919 177.731 176.000 -0.312 0.000 0.945 214 Q CA 0.691 56.273 55.803 -0.369 0.000 0.924 214 Q CB 0.316 28.858 28.738 -0.326 0.000 1.016 214 Q HN 1.129 nan 8.270 nan 0.000 0.503 215 G N 1.968 110.631 108.800 -0.228 0.000 2.602 215 G HA2 -0.310 3.651 3.960 0.001 0.000 0.310 215 G HA3 -0.310 3.651 3.960 0.001 0.000 0.310 215 G C -1.828 172.965 174.900 -0.178 0.000 1.183 215 G CA 0.132 45.117 45.100 -0.191 0.000 0.979 215 G HN 0.344 nan 8.290 nan 0.000 0.545 216 P HA 0.616 nan 4.420 nan 0.000 0.275 216 P C -0.398 176.787 177.300 -0.192 0.000 1.266 216 P CA -0.328 62.650 63.100 -0.203 0.000 0.793 216 P CB 1.124 32.713 31.700 -0.186 0.000 1.074 217 I N -1.026 119.411 120.570 -0.222 0.000 2.689 217 I HA 0.320 4.491 4.170 0.001 0.000 0.299 217 I C -0.957 174.946 176.117 -0.357 0.000 1.059 217 I CA -0.526 60.596 61.300 -0.297 0.000 1.055 217 I CB 2.299 40.089 38.000 -0.350 0.000 1.243 217 I HN 0.220 nan 8.210 nan 0.000 0.425 218 T N 5.783 120.106 114.554 -0.385 0.000 2.786 218 T HA 0.449 4.799 4.350 0.001 0.000 0.283 218 T C -1.151 173.312 174.700 -0.396 0.000 0.992 218 T CA -0.147 61.772 62.100 -0.301 0.000 0.954 218 T CB 0.481 69.245 68.868 -0.175 0.000 0.934 218 T HN 0.235 nan 8.240 nan 0.000 0.440 219 Y N 2.009 122.274 120.300 -0.059 0.000 2.367 219 Y HA 0.504 5.055 4.550 0.001 0.000 0.342 219 Y C 0.258 176.115 175.900 -0.072 0.000 0.979 219 Y CA -0.857 57.212 58.100 -0.052 0.000 1.161 219 Y CB 0.668 39.120 38.460 -0.014 0.000 1.155 219 Y HN 0.310 nan 8.280 nan 0.000 0.503 220 V N 6.107 126.059 119.914 0.063 0.000 2.547 220 V HA 0.428 4.548 4.120 0.001 0.000 0.299 220 V C -2.191 173.936 176.094 0.056 0.000 1.040 220 V CA -2.680 59.638 62.300 0.030 0.000 0.913 220 V CB 1.944 33.769 31.823 0.003 0.000 0.992 220 V HN 0.551 nan 8.190 nan 0.000 0.449 221 P HA 0.050 nan 4.420 nan 0.000 0.266 221 P C -0.413 176.913 177.300 0.044 0.000 1.195 221 P CA 0.256 63.348 63.100 -0.014 0.000 0.768 221 P CB 0.140 31.836 31.700 -0.006 0.000 0.838 222 Y N 0.871 121.239 120.300 0.113 0.000 2.497 222 Y HA 0.351 4.902 4.550 0.001 0.000 0.265 222 Y C 0.113 176.124 175.900 0.185 0.000 1.111 222 Y CA -0.394 57.783 58.100 0.128 0.000 1.288 222 Y CB -0.354 38.175 38.460 0.116 0.000 1.082 222 Y HN 0.245 nan 8.280 nan 0.000 0.536 223 Y N 1.073 121.322 120.300 -0.085 0.000 2.421 223 Y HA 0.667 5.217 4.550 0.001 0.000 0.339 223 Y C -1.518 174.360 175.900 -0.038 0.000 0.996 223 Y CA -1.262 56.832 58.100 -0.010 0.000 1.046 223 Y CB 2.083 40.553 38.460 0.017 0.000 1.226 223 Y HN -0.030 nan 8.280 nan 0.000 0.445 224 T N 4.984 119.056 114.554 -0.804 0.000 2.937 224 T HA 0.698 5.048 4.350 0.001 0.000 0.297 224 T C -0.344 173.835 174.700 -0.868 0.000 0.991 224 T CA -0.498 61.216 62.100 -0.644 0.000 0.990 224 T CB 1.289 69.992 68.868 -0.274 0.000 0.991 224 T HN 0.975 nan 8.240 nan 0.000 0.440 225 G N 2.185 110.575 108.800 -0.684 0.000 2.714 225 G HA2 0.676 4.636 3.960 0.001 0.000 0.292 225 G HA3 0.676 4.636 3.960 0.001 0.000 0.292 225 G C -1.918 172.939 174.900 -0.071 0.000 1.308 225 G CA -1.677 43.237 45.100 -0.310 0.000 0.964 225 G HN 0.393 nan 8.290 nan 0.000 0.484 226 P HA 0.142 nan 4.420 nan 0.000 0.226 226 P C 0.826 178.158 177.300 0.054 0.000 1.153 226 P CA 1.235 64.349 63.100 0.024 0.000 0.777 226 P CB 0.296 32.016 31.700 0.033 0.000 0.794 227 G N 1.266 110.119 108.800 0.089 0.000 3.190 227 G HA2 -0.177 3.784 3.960 0.001 0.000 0.686 227 G HA3 -0.177 3.784 3.960 0.001 0.000 0.686 227 G C -0.522 174.430 174.900 0.087 0.000 1.033 227 G CA -0.643 44.518 45.100 0.102 0.000 0.797 227 G HN 0.287 nan 8.290 nan 0.000 0.567 228 E N 2.061 122.315 120.200 0.090 0.000 2.214 228 E HA 0.378 4.728 4.350 0.001 0.000 0.291 228 E C 2.256 178.884 176.600 0.047 0.000 1.137 228 E CA 0.790 57.230 56.400 0.065 0.000 1.175 228 E CB -1.158 28.578 29.700 0.059 0.000 1.071 228 E HN 2.140 nan 8.360 nan 0.000 0.467 229 I N 1.625 122.221 120.570 0.044 0.000 4.908 229 I HA -0.501 3.670 4.170 0.001 0.000 0.038 229 I C 1.505 177.639 176.117 0.029 0.000 0.635 229 I CA 2.203 63.523 61.300 0.033 0.000 0.207 229 I CB -2.233 35.782 38.000 0.024 0.000 0.320 229 I HN 1.076 nan 8.210 nan 0.000 0.151 230 S N 0.659 116.370 115.700 0.018 0.000 3.491 230 S HA 0.043 4.513 4.470 0.001 0.000 0.371 230 S C 0.924 175.532 174.600 0.014 0.000 0.980 230 S CA 1.850 60.056 58.200 0.010 0.000 1.204 230 S CB -1.762 61.442 63.200 0.007 0.000 0.915 230 S HN 2.799 nan 8.310 nan 0.000 0.482 231 D N -3.203 117.207 120.400 0.017 0.000 2.880 231 D HA -0.160 4.480 4.640 0.001 0.000 0.198 231 D C 0.259 176.581 176.300 0.037 0.000 1.059 231 D CA 1.278 55.291 54.000 0.021 0.000 1.019 231 D CB -2.057 38.749 40.800 0.011 0.000 1.112 231 D HN 0.968 nan 8.370 nan 0.000 0.424 232 V N 1.955 121.896 119.914 0.045 0.000 2.485 232 V HA 0.201 4.321 4.120 0.001 0.000 0.287 232 V C 1.308 177.443 176.094 0.067 0.000 1.022 232 V CA -0.149 62.191 62.300 0.066 0.000 1.067 232 V CB 1.158 33.027 31.823 0.077 0.000 0.967 232 V HN 0.166 nan 8.190 nan 0.000 0.479 236 A N 4.166 127.145 122.820 0.265 0.000 2.549 236 A HA 0.908 5.229 4.320 0.001 0.000 0.297 236 A C -1.149 176.576 177.584 0.236 0.000 1.061 236 A CA -0.800 51.364 52.037 0.212 0.000 0.690 236 A CB 1.620 20.787 19.000 0.279 0.000 1.287 236 A HN 0.734 nan 8.150 nan 0.000 0.402 237 R N 0.660 121.210 120.500 0.083 0.000 2.513 237 R HA 0.620 4.961 4.340 0.001 0.000 0.301 237 R C -1.367 174.605 176.300 -0.545 0.000 0.968 237 R CA -0.614 55.391 56.100 -0.158 0.000 0.872 237 R CB 1.814 31.972 30.300 -0.236 0.000 1.177 237 R HN 0.729 nan 8.270 nan 0.000 0.444 238 L N -0.118 120.991 121.223 -0.189 0.000 2.341 238 L HA 0.652 4.993 4.340 0.001 0.000 0.254 238 L C -0.898 176.082 176.870 0.184 0.000 1.040 238 L CA -0.843 53.964 54.840 -0.056 0.000 0.837 238 L CB 1.865 43.960 42.059 0.059 0.000 1.425 238 L HN 0.649 nan 8.230 nan 0.000 0.414 239 N N -1.168 117.613 118.700 0.134 0.000 2.235 239 N HA 0.700 5.440 4.740 0.001 0.000 0.293 239 N C -1.051 174.332 175.510 -0.212 0.000 1.083 239 N CA -0.437 52.594 53.050 -0.031 0.000 0.801 239 N CB 2.512 40.745 38.487 -0.423 0.000 1.559 239 N HN 0.968 nan 8.380 nan 0.000 0.472 243 L N 3.956 125.194 121.223 0.025 0.000 2.335 243 L HA 0.463 4.804 4.340 0.001 0.000 0.268 243 L C -0.698 175.987 176.870 -0.308 0.000 1.037 243 L CA -0.425 54.238 54.840 -0.296 0.000 0.895 243 L CB 0.678 42.505 42.059 -0.387 0.000 1.266 243 L HN 0.297 nan 8.230 nan 0.000 0.439 244 L N 2.592 123.712 121.223 -0.172 0.000 2.280 244 L HA 0.337 4.677 4.340 0.001 0.000 0.287 244 L C 0.225 176.973 176.870 -0.203 0.000 1.023 244 L CA -0.444 54.282 54.840 -0.191 0.000 0.819 244 L CB 1.324 43.217 42.059 -0.276 0.000 1.212 244 L HN 0.410 nan 8.230 nan 0.000 0.420 245 N N 4.352 122.924 118.700 -0.213 0.000 2.605 245 N HA 0.198 4.938 4.740 0.001 0.000 0.258 245 N C -0.757 174.688 175.510 -0.108 0.000 1.156 245 N CA 0.026 53.029 53.050 -0.078 0.000 1.008 245 N CB 0.203 38.700 38.487 0.017 0.000 1.354 245 N HN 0.516 nan 8.380 nan 0.000 0.509 246 R N 0.725 121.136 120.500 -0.149 0.000 2.837 246 R HA 0.362 4.702 4.340 0.001 0.000 0.271 246 R C -0.686 175.614 176.300 0.000 0.000 0.993 246 R CA -0.986 54.966 56.100 -0.247 0.000 0.931 246 R CB 1.488 31.285 30.300 -0.839 0.000 1.206 246 R HN 0.280 nan 8.270 nan 0.000 0.474 247 S N 0.205 115.931 115.700 0.043 0.000 2.498 247 S HA 0.278 4.748 4.470 0.001 0.000 0.281 247 S C 1.119 175.883 174.600 0.273 0.000 1.265 247 S CA 1.328 59.607 58.200 0.132 0.000 1.071 247 S CB 0.040 63.294 63.200 0.089 0.000 0.894 247 S HN 0.848 nan 8.310 nan 0.000 0.491 248 G N 4.339 113.287 108.800 0.247 0.000 2.176 248 G HA2 -0.238 3.722 3.960 0.001 0.000 0.253 248 G HA3 -0.238 3.722 3.960 0.001 0.000 0.253 248 G C -0.295 174.776 174.900 0.285 0.000 0.979 248 G CA 0.079 45.316 45.100 0.230 0.000 0.641 248 G HN 0.647 nan 8.290 nan 0.000 0.530 249 W N 2.093 123.425 121.300 0.054 0.000 2.311 249 W HA 0.614 5.275 4.660 0.001 0.000 0.317 249 W C -0.631 175.944 176.519 0.093 0.000 1.065 249 W CA -1.130 56.250 57.345 0.059 0.000 1.364 249 W CB 0.869 30.415 29.460 0.144 0.000 1.233 249 W HN -0.025 nan 8.180 nan 0.000 0.409 250 D N 3.325 123.815 120.400 0.149 0.000 2.454 250 D HA 0.108 4.749 4.640 0.001 0.000 0.225 250 D C -0.816 175.520 176.300 0.059 0.000 1.081 250 D CA -0.521 53.551 54.000 0.121 0.000 0.864 250 D CB 0.547 41.367 40.800 0.032 0.000 1.040 250 D HN 0.166 nan 8.370 nan 0.000 0.517 251 Y N 1.530 121.894 120.300 0.105 0.000 2.336 251 Y HA 0.259 4.810 4.550 0.001 0.000 0.335 251 Y C 0.918 176.856 175.900 0.062 0.000 1.046 251 Y CA -0.085 58.070 58.100 0.091 0.000 1.198 251 Y CB 1.136 39.663 38.460 0.111 0.000 1.182 251 Y HN -0.090 nan 8.280 nan 0.000 0.502 252 K N 3.524 124.015 120.400 0.153 0.000 2.378 252 K HA 0.384 4.705 4.320 0.001 0.000 0.252 252 K C -1.676 174.990 176.600 0.110 0.000 0.931 252 K CA -0.858 55.486 56.287 0.095 0.000 0.794 252 K CB 2.076 34.578 32.500 0.002 0.000 1.181 252 K HN 0.451 nan 8.250 nan 0.000 0.425 253 F N 4.200 124.160 119.950 0.017 0.000 2.385 253 F HA 0.475 5.003 4.527 0.001 0.000 0.360 253 F C -0.782 175.022 175.800 0.007 0.000 1.122 253 F CA -0.702 57.317 58.000 0.033 0.000 1.090 253 F CB 0.506 39.578 39.000 0.119 0.000 1.150 253 F HN 0.329 nan 8.300 nan 0.000 0.472 254 I N 7.528 127.927 120.570 -0.284 0.000 2.406 254 I HA 0.380 4.550 4.170 0.001 0.000 0.290 254 I C -0.674 175.448 176.117 0.007 0.000 0.999 254 I CA -0.676 60.586 61.300 -0.063 0.000 1.124 254 I CB 1.899 39.853 38.000 -0.078 0.000 1.289 254 I HN 0.402 nan 8.210 nan 0.000 0.441 255 I N 6.264 127.026 120.570 0.320 0.000 2.354 255 I HA 0.476 4.647 4.170 0.001 0.000 0.292 255 I C -0.005 176.297 176.117 0.307 0.000 0.989 255 I CA -0.541 61.015 61.300 0.427 0.000 1.188 255 I CB 1.183 39.576 38.000 0.655 0.000 1.342 255 I HN 0.532 nan 8.210 nan 0.000 0.457 256 R N 3.128 123.760 120.500 0.219 0.000 2.902 256 R HA 0.344 4.684 4.340 0.001 0.000 0.258 256 R C -0.849 175.511 176.300 0.099 0.000 1.071 256 R CA -1.009 55.168 56.100 0.128 0.000 1.024 256 R CB 1.563 31.889 30.300 0.044 0.000 1.184 256 R HN 0.507 nan 8.270 nan 0.000 0.492 257 D N 0.811 121.203 120.400 -0.013 0.000 2.317 257 D HA 0.104 4.744 4.640 0.001 0.000 0.252 257 D C 0.640 176.862 176.300 -0.130 0.000 1.174 257 D CA 0.059 53.963 54.000 -0.159 0.000 0.866 257 D CB 1.724 42.428 40.800 -0.160 0.000 1.127 257 D HN 0.615 nan 8.370 nan 0.000 0.467 258 A N 4.984 127.702 122.820 -0.170 0.000 1.940 258 A HA -0.244 4.077 4.320 0.001 0.000 0.219 258 A C 1.803 179.330 177.584 -0.097 0.000 1.176 258 A CA 1.271 53.237 52.037 -0.117 0.000 0.631 258 A CB -0.218 18.706 19.000 -0.128 0.000 0.814 258 A HN 0.606 nan 8.150 nan 0.000 0.446 259 N N -1.110 117.524 118.700 -0.111 0.000 2.135 259 N HA -0.073 4.667 4.740 0.001 0.000 0.186 259 N C 1.756 177.226 175.510 -0.067 0.000 1.027 259 N CA 1.904 54.904 53.050 -0.084 0.000 0.849 259 N CB -0.652 37.782 38.487 -0.088 0.000 1.002 259 N HN 0.474 nan 8.380 nan 0.000 0.425 260 T N -0.458 114.054 114.554 -0.070 0.000 3.065 260 T HA 0.076 4.426 4.350 0.001 0.000 0.252 260 T C -0.026 174.648 174.700 -0.044 0.000 1.099 260 T CA 0.121 62.190 62.100 -0.053 0.000 1.063 260 T CB -0.061 68.775 68.868 -0.053 0.000 0.948 260 T HN 0.246 nan 8.240 nan 0.000 0.506 261 E N -0.276 119.896 120.200 -0.046 0.000 3.170 261 E HA -0.185 4.165 4.350 0.001 0.000 0.284 261 E C 0.031 176.616 176.600 -0.024 0.000 0.967 261 E CA 0.232 56.612 56.400 -0.034 0.000 0.919 261 E CB -1.787 27.895 29.700 -0.032 0.000 1.469 261 E HN 0.634 nan 8.360 nan 0.000 0.444 262 A N 1.436 124.242 122.820 -0.024 0.000 2.331 262 A HA 0.331 4.651 4.320 0.001 0.000 0.283 262 A C 0.253 177.843 177.584 0.011 0.000 1.142 262 A CA -0.293 51.737 52.037 -0.012 0.000 0.812 262 A CB 0.717 19.706 19.000 -0.018 0.000 1.074 262 A HN 0.254 nan 8.150 nan 0.000 0.497 263 E N 1.388 121.602 120.200 0.022 0.000 2.417 263 E HA 0.198 4.549 4.350 0.001 0.000 0.261 263 E C 0.684 177.330 176.600 0.076 0.000 1.000 263 E CA 0.275 56.709 56.400 0.057 0.000 0.919 263 E CB 0.572 30.293 29.700 0.035 0.000 0.955 263 E HN 0.628 nan 8.360 nan 0.000 0.455 264 V N 2.500 122.495 119.914 0.136 0.000 3.570 264 V HA 0.373 4.493 4.120 0.001 0.000 0.257 264 V C -0.007 176.252 176.094 0.274 0.000 1.272 264 V CA -0.270 62.097 62.300 0.111 0.000 1.079 264 V CB -0.229 31.592 31.823 -0.002 0.000 0.829 264 V HN 0.678 nan 8.190 nan 0.000 0.454 265 W N -0.336 121.053 121.300 0.148 0.000 3.363 265 W HA 0.724 5.384 4.660 0.001 0.000 0.306 265 W C -1.137 175.508 176.519 0.210 0.000 1.253 265 W CA -0.029 57.455 57.345 0.232 0.000 1.195 265 W CB 1.777 31.485 29.460 0.413 0.000 1.366 265 W HN -0.024 nan 8.180 nan 0.000 0.551 266 S N 3.893 119.292 115.700 -0.502 0.000 2.536 266 S HA 0.744 5.215 4.470 0.001 0.000 0.271 266 S C -2.262 171.886 174.600 -0.753 0.000 1.134 266 S CA -0.345 57.570 58.200 -0.475 0.000 0.897 266 S CB 0.981 64.067 63.200 -0.191 0.000 1.094 266 S HN 0.455 nan 8.310 nan 0.000 0.473 267 Y N 2.345 122.233 120.300 -0.687 0.000 2.571 267 Y HA 0.456 5.007 4.550 0.001 0.000 0.341 267 Y C -0.333 175.493 175.900 -0.123 0.000 1.076 267 Y CA -0.826 56.995 58.100 -0.465 0.000 1.029 267 Y CB 1.421 39.536 38.460 -0.575 0.000 1.308 267 Y HN 0.720 nan 8.280 nan 0.000 0.461 268 N N 3.500 122.105 118.700 -0.159 0.000 2.427 268 N HA 0.051 4.791 4.740 0.001 0.000 0.269 268 N C -0.419 175.212 175.510 0.202 0.000 1.235 268 N CA 0.135 53.194 53.050 0.015 0.000 0.934 268 N CB 0.199 38.648 38.487 -0.063 0.000 1.121 268 N HN 0.726 nan 8.380 nan 0.000 0.480 272 L N 1.530 122.904 121.223 0.252 0.000 2.083 272 L HA 0.085 4.426 4.340 0.001 0.000 0.209 272 L C 2.080 179.031 176.870 0.136 0.000 1.083 272 L CA 1.444 56.385 54.840 0.169 0.000 0.752 272 L CB -0.445 41.714 42.059 0.167 0.000 0.899 272 L HN 0.272 nan 8.230 nan 0.000 0.433 273 L N -0.949 120.398 121.223 0.207 0.000 2.418 273 L HA -0.031 4.309 4.340 0.001 0.000 0.218 273 L C 2.576 179.728 176.870 0.470 0.000 1.125 273 L CA 0.725 55.752 54.840 0.311 0.000 0.835 273 L CB -0.303 41.832 42.059 0.126 0.000 0.953 273 L HN 0.322 nan 8.230 nan 0.000 0.454 274 S N -0.446 115.381 115.700 0.213 0.000 2.470 274 S HA 0.100 4.571 4.470 0.001 0.000 0.225 274 S C 0.945 175.489 174.600 -0.093 0.000 1.006 274 S CA -0.224 57.911 58.200 -0.108 0.000 0.934 274 S CB -0.370 62.488 63.200 -0.570 0.000 0.778 274 S HN 0.208 nan 8.310 nan 0.000 0.517 275 I N 2.485 123.016 120.570 -0.065 0.000 2.598 275 I HA 0.242 4.413 4.170 0.001 0.000 0.284 275 I C 1.321 177.303 176.117 -0.225 0.000 1.140 275 I CA 0.348 61.531 61.300 -0.194 0.000 1.420 275 I CB 0.376 38.227 38.000 -0.249 0.000 1.387 275 I HN 0.422 nan 8.210 nan 0.000 0.553 276 A N 4.430 127.083 122.820 -0.279 0.000 2.945 276 A HA -0.263 4.058 4.320 0.001 0.000 0.263 276 A C 0.899 178.423 177.584 -0.100 0.000 1.293 276 A CA 1.474 53.399 52.037 -0.187 0.000 0.944 276 A CB -1.897 16.995 19.000 -0.180 0.000 1.093 276 A HN 0.905 nan 8.150 nan 0.000 0.786 277 R N -0.165 120.259 120.500 -0.126 0.000 2.694 277 R HA 0.504 4.844 4.340 0.001 0.000 0.268 277 R C -2.400 173.737 176.300 -0.272 0.000 1.061 277 R CA -0.613 55.346 56.100 -0.236 0.000 1.133 277 R CB -0.315 29.738 30.300 -0.411 0.000 1.020 277 R HN 0.275 nan 8.270 nan 0.000 0.475 278 P HA 0.011 nan 4.420 nan 0.000 0.276 278 P C 0.155 177.329 177.300 -0.210 0.000 1.230 278 P CA -0.505 62.482 63.100 -0.188 0.000 0.776 278 P CB 1.245 32.891 31.700 -0.090 0.000 0.888 279 V N -0.927 118.917 119.914 -0.116 0.000 3.427 279 V HA 0.307 4.427 4.120 0.001 0.000 0.305 279 V C 0.144 176.212 176.094 -0.043 0.000 1.412 279 V CA 0.103 62.356 62.300 -0.079 0.000 1.086 279 V CB -0.290 31.489 31.823 -0.073 0.000 0.964 279 V HN 0.340 nan 8.190 nan 0.000 0.439 280 S N 1.092 116.765 115.700 -0.045 0.000 2.500 280 S HA 0.657 5.128 4.470 0.001 0.000 0.301 280 S C -0.150 174.410 174.600 -0.067 0.000 1.092 280 S CA -0.771 57.395 58.200 -0.056 0.000 1.030 280 S CB 2.121 65.272 63.200 -0.081 0.000 1.031 280 S HN 0.480 nan 8.310 nan 0.000 0.483 281 R N 0.257 120.680 120.500 -0.129 0.000 2.747 281 R HA 0.143 4.484 4.340 0.001 0.000 0.278 281 R C 0.832 176.830 176.300 -0.503 0.000 1.153 281 R CA -0.375 55.486 56.100 -0.398 0.000 1.206 281 R CB 0.132 30.238 30.300 -0.324 0.000 1.161 281 R HN 0.770 nan 8.270 nan 0.000 0.589 282 Y N 1.624 121.293 120.300 -1.052 0.000 2.224 282 Y HA -0.219 4.331 4.550 0.001 0.000 0.289 282 Y C 1.626 177.349 175.900 -0.295 0.000 1.146 282 Y CA 2.266 60.048 58.100 -0.530 0.000 1.182 282 Y CB -0.069 38.121 38.460 -0.449 0.000 0.983 282 Y HN 0.670 nan 8.280 nan 0.000 0.524 283 D N -1.498 118.830 120.400 -0.121 0.000 2.340 283 D HA 0.122 4.763 4.640 0.001 0.000 0.220 283 D C 1.764 177.995 176.300 -0.114 0.000 1.039 283 D CA 0.803 54.760 54.000 -0.072 0.000 0.866 283 D CB -0.331 40.461 40.800 -0.014 0.000 0.913 283 D HN 0.442 nan 8.370 nan 0.000 0.523 284 G N 0.134 108.843 108.800 -0.152 0.000 2.195 284 G HA2 -0.284 3.677 3.960 0.001 0.000 0.246 284 G HA3 -0.284 3.677 3.960 0.001 0.000 0.246 284 G C 0.547 175.398 174.900 -0.081 0.000 0.984 284 G CA 0.474 45.503 45.100 -0.118 0.000 0.633 284 G HN 0.794 nan 8.290 nan 0.000 0.525 285 T N -1.070 113.441 114.554 -0.072 0.000 2.898 285 T HA 0.497 4.848 4.350 0.001 0.000 0.301 285 T C 0.377 175.058 174.700 -0.030 0.000 1.049 285 T CA 0.349 62.426 62.100 -0.038 0.000 1.095 285 T CB 1.888 70.744 68.868 -0.020 0.000 0.976 285 T HN 0.523 nan 8.240 nan 0.000 0.539 286 E N 0.388 120.583 120.200 -0.009 0.000 2.452 286 E HA 0.070 4.420 4.350 0.001 0.000 0.261 286 E C -0.824 175.795 176.600 0.031 0.000 0.987 286 E CA -0.548 55.855 56.400 0.004 0.000 0.926 286 E CB 0.296 30.003 29.700 0.012 0.000 0.934 286 E HN 0.565 nan 8.360 nan 0.000 0.452 287 L N 7.890 129.137 121.223 0.041 0.000 2.272 287 L HA 0.384 4.725 4.340 0.001 0.000 0.284 287 L C -2.454 174.482 176.870 0.109 0.000 1.045 287 L CA -2.051 52.843 54.840 0.091 0.000 0.842 287 L CB 0.896 43.021 42.059 0.110 0.000 1.224 287 L HN 0.429 nan 8.230 nan 0.000 0.430 288 P HA -0.033 nan 4.420 nan 0.000 0.268 288 P C 0.400 177.842 177.300 0.236 0.000 1.208 288 P CA 0.000 63.190 63.100 0.150 0.000 0.777 288 P CB 0.369 32.145 31.700 0.127 0.000 0.875 289 F N 1.887 121.890 119.950 0.088 0.000 2.134 289 F HA -0.186 4.342 4.527 0.001 0.000 0.299 289 F C 2.208 178.110 175.800 0.169 0.000 1.097 289 F CA 1.787 59.871 58.000 0.141 0.000 1.264 289 F CB -0.656 38.399 39.000 0.093 0.000 1.001 289 F HN 0.259 nan 8.300 nan 0.000 0.479 290 Q N 0.789 120.624 119.800 0.059 0.000 2.084 290 Q HA -0.220 4.120 4.340 0.001 0.000 0.202 290 Q C 2.269 178.265 176.000 -0.006 0.000 0.978 290 Q CA 2.162 57.921 55.803 -0.073 0.000 0.844 290 Q CB -0.572 28.154 28.738 -0.020 0.000 0.898 290 Q HN 0.622 nan 8.270 nan 0.000 0.426 291 E N -1.393 118.855 120.200 0.079 0.000 2.110 291 E HA -0.237 4.113 4.350 0.001 0.000 0.193 291 E C 1.716 178.306 176.600 -0.016 0.000 0.988 291 E CA 1.121 57.558 56.400 0.061 0.000 0.804 291 E CB -0.303 29.455 29.700 0.097 0.000 0.745 291 E HN 0.543 nan 8.360 nan 0.000 0.458 292 Y N 1.184 121.457 120.300 -0.045 0.000 2.145 292 Y HA -0.204 4.347 4.550 0.001 0.000 0.286 292 Y C 1.889 177.798 175.900 0.015 0.000 1.145 292 Y CA 1.632 59.720 58.100 -0.021 0.000 1.148 292 Y CB -0.361 38.166 38.460 0.112 0.000 0.981 292 Y HN 0.028 nan 8.280 nan 0.000 0.507 293 L N -0.160 120.981 121.223 -0.136 0.000 2.042 293 L HA -0.240 4.101 4.340 0.001 0.000 0.210 293 L C 2.128 178.987 176.870 -0.019 0.000 1.076 293 L CA 1.653 56.418 54.840 -0.125 0.000 0.749 293 L CB -0.557 41.284 42.059 -0.363 0.000 0.893 293 L HN 0.250 nan 8.230 nan 0.000 0.432 294 D N -0.374 119.997 120.400 -0.047 0.000 2.120 294 D HA -0.094 4.546 4.640 0.001 0.000 0.202 294 D C 2.364 178.633 176.300 -0.052 0.000 0.972 294 D CA 0.946 54.964 54.000 0.030 0.000 0.837 294 D CB -0.023 40.901 40.800 0.206 0.000 0.989 294 D HN 0.247 nan 8.370 nan 0.000 0.469 295 R N 0.147 120.485 120.500 -0.270 0.000 2.092 295 R HA -0.051 4.290 4.340 0.001 0.000 0.231 295 R C 1.063 177.151 176.300 -0.353 0.000 1.119 295 R CA 0.500 56.355 56.100 -0.409 0.000 0.970 295 R CB -0.089 29.861 30.300 -0.584 0.000 0.864 295 R HN 0.069 nan 8.270 nan 0.000 0.440 296 Q N 0.370 119.891 119.800 -0.466 0.000 2.286 296 Q HA 0.024 4.365 4.340 0.001 0.000 0.257 296 Q C 0.312 175.976 176.000 -0.561 0.000 0.941 296 Q CA 0.106 55.464 55.803 -0.742 0.000 0.912 296 Q CB 1.429 29.274 28.738 -1.488 0.000 1.192 296 Q HN 0.139 nan 8.270 nan 0.000 0.410 297 S N 1.582 116.959 115.700 -0.538 0.000 2.628 297 S HA 0.283 4.753 4.470 0.001 0.000 0.246 297 S C -0.142 174.294 174.600 -0.273 0.000 1.062 297 S CA -0.352 57.697 58.200 -0.252 0.000 1.028 297 S CB 0.355 63.409 63.200 -0.242 0.000 0.985 297 S HN 0.506 nan 8.310 nan 0.000 0.551 298 E N 0.925 120.784 120.200 -0.568 0.000 2.186 298 E HA 0.544 4.895 4.350 0.001 0.000 0.255 298 E C -1.978 174.241 176.600 -0.635 0.000 0.881 298 E CA -0.364 55.798 56.400 -0.396 0.000 0.752 298 E CB 0.740 30.310 29.700 -0.217 0.000 1.176 298 E HN 0.461 nan 8.360 nan 0.000 0.421 299 W N 2.865 123.937 121.300 -0.379 0.000 2.627 299 W HA 0.540 5.201 4.660 0.001 0.000 0.339 299 W C -0.085 176.313 176.519 -0.201 0.000 1.058 299 W CA -0.775 56.336 57.345 -0.391 0.000 1.223 299 W CB 1.222 30.180 29.460 -0.837 0.000 1.389 299 W HN 0.252 nan 8.180 nan 0.000 0.541 300 N N 2.907 121.677 118.700 0.117 0.000 2.346 300 N HA 0.539 5.280 4.740 0.001 0.000 0.289 300 N C -1.629 173.896 175.510 0.024 0.000 1.027 300 N CA -0.678 52.413 53.050 0.069 0.000 0.864 300 N CB 2.113 40.607 38.487 0.012 0.000 1.370 300 N HN 0.313 nan 8.380 nan 0.000 0.481 301 L N 2.066 123.263 121.223 -0.044 0.000 2.415 301 L HA 0.462 4.802 4.340 0.001 0.000 0.268 301 L C -0.790 175.794 176.870 -0.477 0.000 0.984 301 L CA -0.824 53.805 54.840 -0.351 0.000 0.853 301 L CB 2.003 43.819 42.059 -0.405 0.000 1.215 301 L HN 0.121 nan 8.230 nan 0.000 0.419 302 V N 3.494 123.081 119.914 -0.544 0.000 2.334 302 V HA 0.420 4.540 4.120 0.001 0.000 0.281 302 V C -0.410 175.337 176.094 -0.579 0.000 1.016 302 V CA -0.376 61.707 62.300 -0.363 0.000 0.832 302 V CB 1.226 32.950 31.823 -0.166 0.000 0.999 302 V HN 0.348 nan 8.190 nan 0.000 0.439 303 F N 2.341 122.183 119.950 -0.180 0.000 2.410 303 F HA 0.546 5.073 4.527 0.001 0.000 0.349 303 F C 0.718 176.389 175.800 -0.216 0.000 1.117 303 F CA -0.309 57.525 58.000 -0.277 0.000 1.104 303 F CB 1.822 40.599 39.000 -0.370 0.000 1.122 303 F HN 0.365 nan 8.300 nan 0.000 0.483 304 T N 4.397 118.887 114.554 -0.106 0.000 2.779 304 T HA 0.696 5.046 4.350 0.001 0.000 0.280 304 T C -0.940 173.719 174.700 -0.068 0.000 0.987 304 T CA -0.500 61.576 62.100 -0.040 0.000 0.966 304 T CB 0.516 69.385 68.868 0.002 0.000 0.933 304 T HN 0.573 nan 8.240 nan 0.000 0.442 305 V N 2.500 122.379 119.914 -0.059 0.000 3.130 305 V HA 0.905 5.025 4.120 0.001 0.000 0.310 305 V C -1.135 174.994 176.094 0.059 0.000 1.158 305 V CA -0.898 61.305 62.300 -0.163 0.000 1.029 305 V CB 2.062 33.532 31.823 -0.588 0.000 1.057 305 V HN 0.576 nan 8.190 nan 0.000 0.436 306 V N 1.973 121.935 119.914 0.079 0.000 2.376 306 V HA 0.453 4.573 4.120 0.001 0.000 0.287 306 V C 0.111 176.331 176.094 0.209 0.000 1.015 306 V CA -0.358 62.027 62.300 0.142 0.000 0.834 306 V CB 0.969 32.852 31.823 0.099 0.000 1.001 306 V HN 1.026 nan 8.190 nan 0.000 0.428 307 E N 3.106 123.440 120.200 0.224 0.000 2.398 307 E HA 0.250 4.600 4.350 0.001 0.000 0.263 307 E C -0.241 176.437 176.600 0.129 0.000 1.046 307 E CA -0.203 56.332 56.400 0.224 0.000 0.908 307 E CB 1.315 31.138 29.700 0.206 0.000 0.963 307 E HN 0.491 nan 8.360 nan 0.000 0.431 308 K N 1.064 121.510 120.400 0.077 0.000 2.164 308 K HA 0.201 4.522 4.320 0.001 0.000 0.258 308 K C 1.032 177.648 176.600 0.027 0.000 0.951 308 K CA 0.353 56.667 56.287 0.045 0.000 0.844 308 K CB 0.883 33.401 32.500 0.030 0.000 1.099 308 K HN 0.626 nan 8.250 nan 0.000 0.435 309 N N 2.420 121.136 118.700 0.026 0.000 2.094 309 N HA -0.171 4.569 4.740 0.001 0.000 0.191 309 N C 1.737 177.250 175.510 0.004 0.000 1.023 309 N CA 2.071 55.132 53.050 0.017 0.000 0.857 309 N CB -1.130 37.367 38.487 0.017 0.000 1.013 309 N HN 0.779 nan 8.380 nan 0.000 0.426 310 G N -1.336 107.465 108.800 0.001 0.000 2.442 310 G HA2 0.258 4.219 3.960 0.001 0.000 0.219 310 G HA3 0.258 4.219 3.960 0.001 0.000 0.219 310 G C 1.349 176.235 174.900 -0.024 0.000 1.141 310 G CA 1.601 46.696 45.100 -0.008 0.000 0.763 310 G HN 1.597 nan 8.290 nan 0.000 0.554 311 G N -1.824 106.955 108.800 -0.036 0.000 3.382 311 G HA2 0.128 4.089 3.960 0.001 0.000 0.214 311 G HA3 0.128 4.089 3.960 0.001 0.000 0.214 311 G C 0.913 175.738 174.900 -0.125 0.000 1.025 311 G CA 0.443 45.505 45.100 -0.063 0.000 0.869 311 G HN 0.859 nan 8.290 nan 0.000 0.458 312 G N 0.076 108.772 108.800 -0.173 0.000 2.935 312 G HA2 0.517 4.477 3.960 0.001 0.000 0.157 312 G HA3 0.517 4.477 3.960 0.001 0.000 0.157 312 G C -0.361 174.163 174.900 -0.627 0.000 1.712 312 G CA -0.188 44.658 45.100 -0.424 0.000 1.071 312 G HN 0.374 nan 8.290 nan 0.000 0.539 313 F N -0.886 119.105 119.950 0.068 0.000 2.547 313 F HA 0.464 4.992 4.527 0.001 0.000 0.316 313 F C 0.876 176.679 175.800 0.006 0.000 1.121 313 F CA -0.747 57.248 58.000 -0.008 0.000 0.911 313 F CB 2.082 41.001 39.000 -0.134 0.000 1.179 313 F HN 0.083 nan 8.300 nan 0.000 0.443 314 L N 0.480 121.803 121.223 0.167 0.000 2.156 314 L HA 0.028 4.368 4.340 0.001 0.000 0.208 314 L C 0.274 177.164 176.870 0.033 0.000 1.095 314 L CA 1.089 55.981 54.840 0.087 0.000 0.770 314 L CB -0.068 42.025 42.059 0.058 0.000 0.914 314 L HN 0.639 nan 8.230 nan 0.000 0.439 315 Q N -0.334 119.468 119.800 0.003 0.000 2.320 315 Q HA 0.611 4.952 4.340 0.001 0.000 0.272 315 Q C -1.607 174.312 176.000 -0.135 0.000 1.023 315 Q CA -0.211 55.508 55.803 -0.141 0.000 0.855 315 Q CB 2.793 31.353 28.738 -0.297 0.000 1.367 315 Q HN 0.094 nan 8.270 nan 0.000 0.406 316 I N 1.873 122.350 120.570 -0.155 0.000 2.752 316 I HA 0.950 5.120 4.170 0.001 0.000 0.295 316 I C -1.133 174.988 176.117 0.007 0.000 1.219 316 I CA -0.455 60.687 61.300 -0.263 0.000 1.030 316 I CB 2.111 39.644 38.000 -0.780 0.000 1.259 316 I HN 0.694 nan 8.210 nan 0.000 0.423 317 G N 6.665 115.421 108.800 -0.072 0.000 2.677 317 G HA2 0.573 4.533 3.960 0.001 0.000 0.291 317 G HA3 0.573 4.533 3.960 0.001 0.000 0.291 317 G C -1.614 173.088 174.900 -0.330 0.000 1.435 317 G CA -0.747 44.226 45.100 -0.211 0.000 0.826 317 G HN 0.789 nan 8.290 nan 0.000 0.491 318 I N -0.783 119.587 120.570 -0.333 0.000 2.354 318 I HA 0.686 4.857 4.170 0.001 0.000 0.292 318 I C -0.525 175.438 176.117 -0.257 0.000 0.989 318 I CA -1.155 59.908 61.300 -0.395 0.000 1.188 318 I CB 1.885 39.620 38.000 -0.442 0.000 1.342 318 I HN 0.116 nan 8.210 nan 0.000 0.457 319 V N 6.896 126.654 119.914 -0.260 0.000 2.427 319 V HA 0.168 4.288 4.120 0.001 0.000 0.268 319 V C 0.327 176.378 176.094 -0.071 0.000 1.046 319 V CA -0.300 61.906 62.300 -0.157 0.000 0.970 319 V CB 1.130 32.867 31.823 -0.143 0.000 1.001 319 V HN 0.601 nan 8.190 nan 0.000 0.476 320 V N 5.974 125.920 119.914 0.054 0.000 2.305 320 V HA 0.699 4.819 4.120 0.001 0.000 0.275 320 V C 0.969 177.100 176.094 0.062 0.000 1.020 320 V CA 0.721 63.087 62.300 0.111 0.000 0.811 320 V CB 0.308 32.281 31.823 0.250 0.000 1.031 320 V HN 1.191 nan 8.190 nan 0.000 0.439 321 G N 5.002 113.770 108.800 -0.054 0.000 2.687 321 G HA2 -0.385 3.575 3.960 0.001 0.000 0.303 321 G HA3 -0.385 3.575 3.960 0.001 0.000 0.303 321 G C 1.065 175.841 174.900 -0.207 0.000 1.209 321 G CA 1.044 46.044 45.100 -0.167 0.000 0.968 321 G HN 0.787 nan 8.290 nan 0.000 0.549 322 T N 0.321 114.655 114.554 -0.366 0.000 3.001 322 T HA 0.341 4.691 4.350 0.001 0.000 0.251 322 T C 0.439 175.000 174.700 -0.232 0.000 1.040 322 T CA 0.527 62.435 62.100 -0.320 0.000 0.985 322 T CB -0.148 68.481 68.868 -0.399 0.000 1.011 322 T HN 0.412 nan 8.240 nan 0.000 0.509 323 W N 1.532 122.763 121.300 -0.115 0.000 2.283 323 W HA 0.579 5.239 4.660 0.001 0.000 0.341 323 W C -0.250 176.057 176.519 -0.354 0.000 1.206 323 W CA -1.455 55.759 57.345 -0.220 0.000 1.294 323 W CB 0.200 29.521 29.460 -0.232 0.000 1.154 323 W HN 0.043 nan 8.180 nan 0.000 0.613 324 I N 2.305 122.680 120.570 -0.324 0.000 2.406 324 I HA 0.153 4.323 4.170 0.001 0.000 0.290 324 I C -0.121 175.428 176.117 -0.945 0.000 0.999 324 I CA -0.866 60.018 61.300 -0.693 0.000 1.124 324 I CB 1.511 38.867 38.000 -1.074 0.000 1.289 324 I HN 0.179 nan 8.210 nan 0.000 0.441 325 H N 5.427 124.213 119.070 -0.474 0.000 2.724 325 H HA 0.151 4.707 4.556 0.001 0.000 0.278 325 H C -1.055 174.109 175.328 -0.273 0.000 1.159 325 H CA -0.573 55.301 56.048 -0.291 0.000 1.254 325 H CB 0.333 29.998 29.762 -0.162 0.000 1.412 325 H HN 0.507 nan 8.280 nan 0.000 0.488 326 W N 3.890 125.198 121.300 0.014 0.000 2.251 326 W HA 0.165 4.826 4.660 0.001 0.000 0.327 326 W C 0.144 176.715 176.519 0.087 0.000 1.361 326 W CA -0.497 56.856 57.345 0.013 0.000 1.234 326 W CB 0.532 30.045 29.460 0.088 0.000 1.212 326 W HN 0.354 nan 8.180 nan 0.000 0.557 327 L N 5.146 126.501 121.223 0.220 0.000 2.276 327 L HA 0.261 4.602 4.340 0.001 0.000 0.286 327 L C 0.509 177.450 176.870 0.119 0.000 1.024 327 L CA -0.534 54.399 54.840 0.154 0.000 0.826 327 L CB 0.708 42.698 42.059 -0.116 0.000 1.211 327 L HN 0.628 nan 8.230 nan 0.000 0.422 328 H N 2.311 121.612 119.070 0.386 0.000 3.078 328 H HA 0.229 4.786 4.556 0.001 0.000 0.263 328 H C 0.940 176.451 175.328 0.306 0.000 1.177 328 H CA 0.400 56.639 56.048 0.319 0.000 1.128 328 H CB 1.549 31.428 29.762 0.195 0.000 1.623 328 H HN 0.854 nan 8.280 nan 0.000 0.592 331 E N 0.000 120.245 120.200 0.075 0.000 2.725 331 E HA 0.000 4.350 4.350 0.001 0.000 0.291 331 E CA 0.000 56.430 56.400 0.051 0.000 0.976 331 E CB 0.000 29.735 29.700 0.059 0.000 0.812 331 E HN 0.000 nan 8.360 nan 0.000 0.440