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 1ffv_1_C DATA FIRST_RESID 1 DATA SEQUENCE MIPPRFEYHA PKSVGEAVAL LGQLGSDAKL LAGGHSLLPM MKLRFAQPEH DATA SEQUENCE LIDINRIPEL RGIREEGSTV VIGAMTVEND LISSPIVQAR LPLLAEAAKL DATA SEQUENCE IADPQVRNRG TIGGDIAHGD PGNDHPALSI AVEAHFVLEG PNGRRTVPAD DATA SEQUENCE GFFLGTYMTL LEENEVMVEI RVPAFAQGTG WAYEKLKRKT GDWATAGCAV DATA SEQUENCE VMRKSGNTVS HIRIALTNVA PTALRAEAAE AALLGKAFTK EAVQAAADAA DATA SEQUENCE IAICEPAEDL RGDADYKTAM AGQMVKRALN AAWARCA 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 0.000 176.277 176.300 -0.038 0.000 1.140 1 M CA 0.000 55.272 55.300 -0.047 0.000 0.988 1 M CB 0.000 32.581 32.600 -0.032 0.000 1.302 2 I N 4.775 125.326 120.570 -0.032 0.000 2.322 2 I HA 0.365 4.535 4.170 -0.000 0.000 0.292 2 I C -2.182 173.931 176.117 -0.006 0.000 1.060 2 I CA -1.873 59.417 61.300 -0.018 0.000 1.309 2 I CB 0.021 38.011 38.000 -0.018 0.000 1.415 2 I HN 0.188 nan 8.210 nan 0.000 0.492 3 P HA 0.297 nan 4.420 nan 0.000 0.277 3 P C -2.553 174.800 177.300 0.088 0.000 1.240 3 P CA -1.292 61.846 63.100 0.063 0.000 0.798 3 P CB 0.178 31.958 31.700 0.133 0.000 0.979 4 P HA 0.198 nan 4.420 nan 0.000 0.273 4 P C -0.017 177.366 177.300 0.138 0.000 1.250 4 P CA -0.213 62.943 63.100 0.092 0.000 0.793 4 P CB 0.762 32.514 31.700 0.086 0.000 1.011 5 R N 0.423 120.946 120.500 0.039 0.000 2.590 5 R HA 0.400 4.740 4.340 -0.000 0.000 0.274 5 R C -0.044 176.282 176.300 0.044 0.000 1.061 5 R CA 0.422 56.482 56.100 -0.065 0.000 1.081 5 R CB -0.127 30.121 30.300 -0.088 0.000 0.984 5 R HN 0.522 nan 8.270 nan 0.000 0.448 6 F N -1.870 118.045 119.950 -0.059 0.000 2.693 6 F HA 0.412 4.939 4.527 -0.000 0.000 0.309 6 F C -0.869 174.869 175.800 -0.104 0.000 1.129 6 F CA -1.295 56.651 58.000 -0.089 0.000 0.948 6 F CB 1.145 40.123 39.000 -0.036 0.000 1.315 6 F HN 0.244 nan 8.300 nan 0.000 0.447 7 E N 1.052 121.273 120.200 0.035 0.000 2.301 7 E HA 0.189 4.539 4.350 -0.000 0.000 0.275 7 E C -1.922 174.795 176.600 0.195 0.000 1.030 7 E CA -0.665 55.713 56.400 -0.036 0.000 0.852 7 E CB 1.995 31.585 29.700 -0.183 0.000 1.060 7 E HN 0.718 nan 8.360 nan 0.000 0.401 8 Y N 3.070 123.305 120.300 -0.109 0.000 2.377 8 Y HA 0.251 4.801 4.550 -0.000 0.000 0.339 8 Y C -0.761 174.961 175.900 -0.297 0.000 1.011 8 Y CA -0.497 57.590 58.100 -0.021 0.000 1.093 8 Y CB 0.998 39.501 38.460 0.072 0.000 1.201 8 Y HN 0.458 nan 8.280 nan 0.000 0.455 9 H N 4.039 122.838 119.070 -0.451 0.000 2.679 9 H HA 0.703 5.259 4.556 -0.000 0.000 0.360 9 H C -1.247 173.719 175.328 -0.603 0.000 1.105 9 H CA -0.787 55.047 56.048 -0.356 0.000 1.196 9 H CB 2.073 31.756 29.762 -0.133 0.000 1.636 9 H HN 0.733 nan 8.280 nan 0.000 0.531 10 A N 4.307 126.982 122.820 -0.243 0.000 3.159 10 A HA 0.302 4.622 4.320 -0.000 0.000 0.330 10 A C -2.444 175.116 177.584 -0.040 0.000 1.032 10 A CA -1.276 50.660 52.037 -0.169 0.000 0.841 10 A CB 0.056 19.014 19.000 -0.070 0.000 1.093 10 A HN 0.353 nan 8.150 nan 0.000 0.478 11 P HA 0.151 nan 4.420 nan 0.000 0.269 11 P C -0.127 177.169 177.300 -0.007 0.000 1.215 11 P CA 0.096 63.187 63.100 -0.015 0.000 0.780 11 P CB 1.038 32.722 31.700 -0.027 0.000 0.898 12 K N -0.020 120.379 120.400 -0.001 0.000 2.372 12 K HA 0.176 4.496 4.320 -0.000 0.000 0.200 12 K C 0.532 177.132 176.600 -0.001 0.000 1.022 12 K CA 0.001 56.290 56.287 0.003 0.000 1.125 12 K CB 0.333 32.838 32.500 0.008 0.000 0.855 12 K HN 0.588 nan 8.250 nan 0.000 0.524 13 S N -1.918 113.779 115.700 -0.006 0.000 2.556 13 S HA 0.217 4.687 4.470 -0.000 0.000 0.271 13 S C 0.902 175.495 174.600 -0.011 0.000 1.135 13 S CA -0.958 57.238 58.200 -0.007 0.000 0.858 13 S CB 1.679 64.875 63.200 -0.006 0.000 1.114 13 S HN -0.187 nan 8.310 nan 0.000 0.468 14 V N 2.107 122.015 119.914 -0.010 0.000 2.343 14 V HA -0.038 4.082 4.120 -0.000 0.000 0.247 14 V C 2.762 178.847 176.094 -0.015 0.000 1.051 14 V CA 2.552 64.845 62.300 -0.012 0.000 1.036 14 V CB -1.595 30.223 31.823 -0.008 0.000 0.654 14 V HN 1.060 nan 8.190 nan 0.000 0.451 15 G N -0.407 108.385 108.800 -0.013 0.000 2.440 15 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.218 15 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.218 15 G C 1.473 176.359 174.900 -0.022 0.000 1.154 15 G CA 0.973 46.064 45.100 -0.015 0.000 0.767 15 G HN 0.580 nan 8.290 nan 0.000 0.552 16 E N 0.494 120.681 120.200 -0.023 0.000 2.077 16 E HA -0.015 4.335 4.350 -0.000 0.000 0.193 16 E C 2.956 179.529 176.600 -0.046 0.000 0.989 16 E CA 0.703 57.084 56.400 -0.030 0.000 0.800 16 E CB -0.197 29.490 29.700 -0.022 0.000 0.746 16 E HN 0.405 nan 8.360 nan 0.000 0.452 17 A N 0.988 123.784 122.820 -0.041 0.000 1.883 17 A HA -0.174 4.146 4.320 -0.000 0.000 0.217 17 A C 2.513 180.064 177.584 -0.056 0.000 1.186 17 A CA 1.360 53.367 52.037 -0.051 0.000 0.624 17 A CB -0.759 18.220 19.000 -0.035 0.000 0.822 17 A HN 0.127 nan 8.150 nan 0.000 0.444 18 V N -0.197 119.693 119.914 -0.040 0.000 2.343 18 V HA -0.243 3.877 4.120 -0.000 0.000 0.247 18 V C 3.047 179.112 176.094 -0.049 0.000 1.051 18 V CA 1.901 64.179 62.300 -0.037 0.000 1.036 18 V CB -1.252 30.558 31.823 -0.023 0.000 0.654 18 V HN 0.635 nan 8.190 nan 0.000 0.451 19 A N -0.144 122.645 122.820 -0.052 0.000 1.877 19 A HA -0.180 4.140 4.320 -0.000 0.000 0.216 19 A C 2.220 179.750 177.584 -0.089 0.000 1.186 19 A CA 1.898 53.900 52.037 -0.059 0.000 0.620 19 A CB -0.592 18.378 19.000 -0.050 0.000 0.822 19 A HN 0.492 nan 8.150 nan 0.000 0.443 20 L N -0.713 120.439 121.223 -0.119 0.000 2.042 20 L HA -0.200 4.140 4.340 -0.000 0.000 0.210 20 L C 2.601 179.361 176.870 -0.184 0.000 1.076 20 L CA 1.079 55.801 54.840 -0.197 0.000 0.749 20 L CB -0.522 41.379 42.059 -0.264 0.000 0.893 20 L HN 0.387 nan 8.230 nan 0.000 0.432 21 L N -0.627 120.521 121.223 -0.125 0.000 2.046 21 L HA -0.162 4.178 4.340 -0.000 0.000 0.208 21 L C 2.620 179.440 176.870 -0.083 0.000 1.077 21 L CA 1.479 56.263 54.840 -0.094 0.000 0.747 21 L CB -1.004 41.020 42.059 -0.058 0.000 0.896 21 L HN 0.332 nan 8.230 nan 0.000 0.432 22 G N -1.317 107.440 108.800 -0.073 0.000 2.408 22 G HA2 -0.280 3.680 3.960 -0.000 0.000 0.217 22 G HA3 -0.280 3.680 3.960 -0.000 0.000 0.217 22 G C 1.489 176.347 174.900 -0.070 0.000 1.150 22 G CA 0.527 45.592 45.100 -0.059 0.000 0.776 22 G HN 0.378 nan 8.290 nan 0.000 0.542 23 Q N -0.281 119.463 119.800 -0.094 0.000 2.049 23 Q HA 0.062 4.402 4.340 -0.000 0.000 0.198 23 Q C 2.453 178.374 176.000 -0.131 0.000 0.971 23 Q CA 0.847 56.588 55.803 -0.103 0.000 0.833 23 Q CB -0.153 28.515 28.738 -0.117 0.000 0.896 23 Q HN 0.495 nan 8.270 nan 0.000 0.434 24 L N -0.289 120.820 121.223 -0.189 0.000 2.270 24 L HA 0.187 4.527 4.340 -0.000 0.000 0.210 24 L C 1.370 178.166 176.870 -0.123 0.000 1.104 24 L CA 0.375 55.071 54.840 -0.240 0.000 0.804 24 L CB -0.445 41.362 42.059 -0.419 0.000 0.937 24 L HN 0.486 nan 8.230 nan 0.000 0.450 25 G N 0.581 109.329 108.800 -0.087 0.000 2.598 25 G HA2 -0.364 3.596 3.960 -0.000 0.000 0.244 25 G HA3 -0.364 3.596 3.960 -0.000 0.000 0.244 25 G C 0.781 175.668 174.900 -0.022 0.000 1.302 25 G CA 0.230 45.304 45.100 -0.043 0.000 0.903 25 G HN 0.337 nan 8.290 nan 0.000 0.575 26 S N -0.566 115.132 115.700 -0.003 0.000 2.493 26 S HA -0.073 4.397 4.470 -0.000 0.000 0.243 26 S C 1.353 175.971 174.600 0.029 0.000 0.991 26 S CA 2.084 60.290 58.200 0.010 0.000 0.957 26 S CB -0.027 63.180 63.200 0.011 0.000 0.756 26 S HN 0.582 nan 8.310 nan 0.000 0.521 27 D N 1.881 122.310 120.400 0.047 0.000 2.355 27 D HA 0.364 5.004 4.640 -0.000 0.000 0.218 27 D C 0.661 177.044 176.300 0.139 0.000 1.004 27 D CA 0.582 54.643 54.000 0.101 0.000 0.880 27 D CB 0.185 41.076 40.800 0.152 0.000 0.911 27 D HN 0.609 nan 8.370 nan 0.000 0.528 28 A N 0.270 123.137 122.820 0.077 0.000 2.320 28 A HA 0.614 4.934 4.320 -0.000 0.000 0.334 28 A C 0.044 177.649 177.584 0.034 0.000 1.147 28 A CA -0.427 51.660 52.037 0.082 0.000 0.820 28 A CB 1.919 20.916 19.000 -0.004 0.000 1.218 28 A HN -0.216 nan 8.150 nan 0.000 0.482 29 K N 1.354 121.770 120.400 0.026 0.000 2.501 29 K HA 0.396 4.716 4.320 -0.000 0.000 0.252 29 K C -1.342 175.251 176.600 -0.011 0.000 0.934 29 K CA -0.375 55.910 56.287 -0.003 0.000 0.797 29 K CB 1.673 34.160 32.500 -0.022 0.000 1.270 29 K HN 0.706 nan 8.250 nan 0.000 0.431 30 L N 3.418 124.637 121.223 -0.008 0.000 2.410 30 L HA 0.260 4.600 4.340 -0.000 0.000 0.273 30 L C 0.497 177.362 176.870 -0.009 0.000 1.152 30 L CA -0.199 54.636 54.840 -0.008 0.000 0.855 30 L CB 0.293 42.352 42.059 -0.001 0.000 1.129 30 L HN 0.303 nan 8.230 nan 0.000 0.463 31 L N 3.762 124.982 121.223 -0.006 0.000 2.276 31 L HA 0.499 4.839 4.340 -0.000 0.000 0.286 31 L C 0.319 177.203 176.870 0.025 0.000 1.024 31 L CA -0.083 54.761 54.840 0.006 0.000 0.826 31 L CB 1.346 43.423 42.059 0.030 0.000 1.211 31 L HN 0.888 nan 8.230 nan 0.000 0.422 32 A N 3.593 126.429 122.820 0.026 0.000 3.388 32 A HA 0.444 4.764 4.320 -0.000 0.000 0.200 32 A C 1.455 179.071 177.584 0.053 0.000 1.866 32 A CA 0.545 52.601 52.037 0.031 0.000 1.898 32 A CB -1.008 18.004 19.000 0.020 0.000 1.383 32 A HN 0.729 nan 8.150 nan 0.000 0.410 33 G N -1.334 107.501 108.800 0.057 0.000 2.509 33 G HA2 0.293 4.253 3.960 -0.000 0.000 0.218 33 G HA3 0.293 4.253 3.960 -0.000 0.000 0.218 33 G C 1.335 176.356 174.900 0.201 0.000 1.124 33 G CA 1.111 46.270 45.100 0.099 0.000 0.776 33 G HN 2.111 nan 8.290 nan 0.000 0.547 34 G N -0.633 108.236 108.800 0.115 0.000 2.196 34 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.268 34 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.268 34 G C 0.742 175.653 174.900 0.017 0.000 0.975 34 G CA 0.969 46.104 45.100 0.057 0.000 0.648 34 G HN 0.624 nan 8.290 nan 0.000 0.538 35 H N -0.253 118.808 119.070 -0.014 0.000 2.543 35 H HA 0.485 5.040 4.556 -0.000 0.000 0.269 35 H C 2.193 177.522 175.328 0.002 0.000 1.005 35 H CA 1.275 57.325 56.048 0.003 0.000 1.146 35 H CB 0.509 30.282 29.762 0.017 0.000 1.353 35 H HN 0.376 nan 8.280 nan 0.000 0.595 36 S N -1.270 114.414 115.700 -0.026 0.000 3.019 36 S HA 0.050 4.520 4.470 -0.000 0.000 0.258 36 S C 1.593 176.098 174.600 -0.159 0.000 1.082 36 S CA -0.193 57.911 58.200 -0.160 0.000 0.836 36 S CB 0.123 62.989 63.200 -0.557 0.000 0.834 36 S HN 0.215 nan 8.310 nan 0.000 0.457 37 L N 2.690 123.832 121.223 -0.134 0.000 2.044 37 L HA 0.197 4.537 4.340 -0.000 0.000 0.205 37 L C 1.839 178.653 176.870 -0.093 0.000 1.075 37 L CA 1.738 56.519 54.840 -0.097 0.000 0.747 37 L CB -0.677 41.334 42.059 -0.081 0.000 0.903 37 L HN 0.285 nan 8.230 nan 0.000 0.435 38 L N -0.430 120.733 121.223 -0.099 0.000 2.046 38 L HA -0.147 4.192 4.340 -0.000 0.000 0.208 38 L C -0.091 176.719 176.870 -0.100 0.000 1.077 38 L CA 1.279 56.059 54.840 -0.101 0.000 0.747 38 L CB -1.985 40.008 42.059 -0.110 0.000 0.896 38 L HN 0.243 nan 8.230 nan 0.000 0.432 39 P HA -0.183 nan 4.420 nan 0.000 0.215 39 P C 1.887 179.115 177.300 -0.121 0.000 1.153 39 P CA 1.589 64.636 63.100 -0.089 0.000 0.853 39 P CB 0.015 31.696 31.700 -0.032 0.000 0.788 40 M N -2.461 117.092 119.600 -0.078 0.000 2.175 40 M HA -0.120 4.360 4.480 -0.000 0.000 0.264 40 M C 2.143 178.372 176.300 -0.118 0.000 1.063 40 M CA 1.823 57.085 55.300 -0.064 0.000 1.119 40 M CB -0.665 31.976 32.600 0.068 0.000 1.377 40 M HN -0.037 nan 8.290 nan 0.000 0.415 41 M N -0.277 119.270 119.600 -0.087 0.000 2.200 41 M HA -0.165 4.315 4.480 -0.000 0.000 0.265 41 M C 1.931 178.183 176.300 -0.081 0.000 1.066 41 M CA 1.601 56.861 55.300 -0.067 0.000 1.127 41 M CB -0.358 32.202 32.600 -0.066 0.000 1.379 41 M HN 0.119 nan 8.290 nan 0.000 0.420 42 K N 0.461 120.800 120.400 -0.103 0.000 2.209 42 K HA -0.044 4.276 4.320 -0.000 0.000 0.204 42 K C 1.464 177.965 176.600 -0.165 0.000 1.048 42 K CA 0.878 57.104 56.287 -0.102 0.000 0.940 42 K CB -0.069 32.376 32.500 -0.092 0.000 0.729 42 K HN 0.353 nan 8.250 nan 0.000 0.451 43 L N 0.325 121.368 121.223 -0.299 0.000 2.607 43 L HA 0.164 4.504 4.340 -0.000 0.000 0.228 43 L C -0.113 176.507 176.870 -0.416 0.000 1.123 43 L CA -0.212 54.340 54.840 -0.480 0.000 0.890 43 L CB 0.140 41.617 42.059 -0.971 0.000 1.103 43 L HN 0.127 nan 8.230 nan 0.000 0.468 44 R N -1.377 118.998 120.500 -0.208 0.000 3.651 44 R HA -0.217 4.123 4.340 -0.000 0.000 0.292 44 R C 0.497 176.866 176.300 0.115 0.000 1.161 44 R CA 0.538 56.614 56.100 -0.039 0.000 0.787 44 R CB -2.552 27.746 30.300 -0.003 0.000 1.249 44 R HN 0.253 nan 8.270 nan 0.000 0.476 45 F N -0.324 119.619 119.950 -0.011 0.000 2.387 45 F HA 0.282 4.809 4.527 -0.000 0.000 0.294 45 F C 1.671 177.455 175.800 -0.026 0.000 1.093 45 F CA 0.471 58.460 58.000 -0.018 0.000 1.420 45 F CB 0.112 39.094 39.000 -0.030 0.000 1.086 45 F HN 0.181 nan 8.300 nan 0.000 0.531 46 A N -0.037 122.880 122.820 0.161 0.000 2.371 46 A HA 0.677 4.997 4.320 -0.000 0.000 0.311 46 A C -0.438 177.169 177.584 0.039 0.000 1.068 46 A CA -0.386 51.692 52.037 0.069 0.000 0.744 46 A CB 1.016 20.034 19.000 0.030 0.000 1.239 46 A HN 0.267 nan 8.150 nan 0.000 0.435 47 Q N 2.310 122.131 119.800 0.036 0.000 3.048 47 Q HA 0.229 4.569 4.340 -0.000 0.000 0.337 47 Q C -2.571 173.452 176.000 0.038 0.000 0.845 47 Q CA -1.438 54.388 55.803 0.039 0.000 0.942 47 Q CB 1.394 30.163 28.738 0.052 0.000 1.454 47 Q HN 0.675 nan 8.270 nan 0.000 0.392 48 P HA 0.040 nan 4.420 nan 0.000 0.271 48 P C -0.074 177.264 177.300 0.063 0.000 1.216 48 P CA 0.123 63.240 63.100 0.028 0.000 0.776 48 P CB 1.260 32.952 31.700 -0.013 0.000 0.881 49 E N 0.266 120.527 120.200 0.101 0.000 2.435 49 E HA -0.035 4.315 4.350 -0.000 0.000 0.195 49 E C 0.206 176.763 176.600 -0.071 0.000 1.029 49 E CA 0.625 57.059 56.400 0.057 0.000 0.865 49 E CB 0.017 29.757 29.700 0.066 0.000 0.833 49 E HN 0.544 nan 8.360 nan 0.000 0.510 50 H N -0.267 118.897 119.070 0.157 0.000 2.759 50 H HA 0.348 4.904 4.556 -0.000 0.000 0.354 50 H C -0.836 174.561 175.328 0.115 0.000 1.074 50 H CA -0.552 55.627 56.048 0.219 0.000 1.226 50 H CB 1.582 31.477 29.762 0.222 0.000 1.648 50 H HN -0.065 nan 8.280 nan 0.000 0.529 51 L N 4.710 126.084 121.223 0.251 0.000 2.325 51 L HA 0.428 4.768 4.340 -0.000 0.000 0.281 51 L C -0.122 176.822 176.870 0.123 0.000 1.004 51 L CA -0.638 54.241 54.840 0.064 0.000 0.823 51 L CB 1.687 43.653 42.059 -0.154 0.000 1.236 51 L HN 0.445 nan 8.230 nan 0.000 0.415 52 I N 2.860 123.457 120.570 0.044 0.000 2.307 52 I HA 0.133 4.303 4.170 -0.000 0.000 0.287 52 I C -0.034 176.051 176.117 -0.054 0.000 1.054 52 I CA -0.364 60.928 61.300 -0.013 0.000 1.218 52 I CB 1.028 39.003 38.000 -0.041 0.000 1.398 52 I HN 0.478 nan 8.210 nan 0.000 0.475 53 D N 7.440 127.758 120.400 -0.136 0.000 2.358 53 D HA 0.120 4.760 4.640 -0.000 0.000 0.258 53 D C 0.768 177.046 176.300 -0.037 0.000 1.223 53 D CA -0.052 53.912 54.000 -0.060 0.000 0.886 53 D CB 0.985 41.750 40.800 -0.058 0.000 1.120 53 D HN 0.559 nan 8.370 nan 0.000 0.482 54 I N 0.556 121.124 120.570 -0.003 0.000 3.889 54 I HA 0.260 4.430 4.170 -0.000 0.000 0.332 54 I C 0.426 176.551 176.117 0.012 0.000 1.493 54 I CA -0.484 60.814 61.300 -0.002 0.000 1.158 54 I CB -0.197 37.800 38.000 -0.006 0.000 1.117 54 I HN 0.023 nan 8.210 nan 0.000 0.411 55 N N 1.500 120.218 118.700 0.031 0.000 2.515 55 N HA 0.070 4.810 4.740 -0.000 0.000 0.185 55 N C 1.058 176.588 175.510 0.033 0.000 1.109 55 N CA 0.347 53.420 53.050 0.037 0.000 0.903 55 N CB 0.196 38.720 38.487 0.061 0.000 0.969 55 N HN 0.235 nan 8.380 nan 0.000 0.450 56 R N 0.478 120.996 120.500 0.031 0.000 2.633 56 R HA 0.294 4.634 4.340 -0.000 0.000 0.348 56 R C -0.586 175.722 176.300 0.015 0.000 1.100 56 R CA -0.076 56.041 56.100 0.028 0.000 1.068 56 R CB 0.171 30.495 30.300 0.040 0.000 1.351 56 R HN 0.222 nan 8.270 nan 0.000 0.575 57 I N 3.178 123.753 120.570 0.008 0.000 2.371 57 I HA 0.195 4.365 4.170 -0.000 0.000 0.282 57 I C -1.278 174.839 176.117 0.000 0.000 1.031 57 I CA -1.987 59.315 61.300 0.002 0.000 1.180 57 I CB 2.098 40.096 38.000 -0.002 0.000 1.336 57 I HN -0.243 nan 8.210 nan 0.000 0.467 58 P HA -0.175 nan 4.420 nan 0.000 0.222 58 P C 0.702 177.999 177.300 -0.005 0.000 1.147 58 P CA 1.309 64.408 63.100 -0.002 0.000 0.790 58 P CB 0.236 31.935 31.700 -0.001 0.000 0.780 59 E N 0.017 120.214 120.200 -0.005 0.000 2.478 59 E HA -0.006 4.344 4.350 -0.000 0.000 0.198 59 E C 1.788 178.382 176.600 -0.009 0.000 1.046 59 E CA 0.456 56.851 56.400 -0.007 0.000 0.870 59 E CB -0.570 29.126 29.700 -0.006 0.000 0.818 59 E HN 0.413 nan 8.360 nan 0.000 0.527 60 L N 0.414 121.631 121.223 -0.010 0.000 2.607 60 L HA 0.195 4.535 4.340 -0.000 0.000 0.228 60 L C 0.890 177.750 176.870 -0.018 0.000 1.123 60 L CA 0.002 54.834 54.840 -0.014 0.000 0.890 60 L CB 0.173 42.224 42.059 -0.013 0.000 1.103 60 L HN -0.114 nan 8.230 nan 0.000 0.468 61 R N -0.251 120.240 120.500 -0.016 0.000 2.873 61 R HA 0.750 5.090 4.340 -0.000 0.000 0.264 61 R C -0.261 176.027 176.300 -0.020 0.000 1.026 61 R CA -0.360 55.729 56.100 -0.018 0.000 1.002 61 R CB 1.705 31.996 30.300 -0.014 0.000 1.174 61 R HN 0.020 nan 8.270 nan 0.000 0.488 62 G N 0.824 109.610 108.800 -0.023 0.000 2.697 62 G HA2 -0.084 3.876 3.960 -0.000 0.000 0.686 62 G HA3 -0.084 3.876 3.960 -0.000 0.000 0.686 62 G C -1.017 173.865 174.900 -0.029 0.000 1.179 62 G CA -1.035 44.051 45.100 -0.024 0.000 0.765 62 G HN 0.443 nan 8.290 nan 0.000 0.649 63 I N 2.368 122.919 120.570 -0.032 0.000 2.439 63 I HA 0.577 4.747 4.170 -0.000 0.000 0.285 63 I C 0.594 176.690 176.117 -0.035 0.000 1.021 63 I CA -0.842 60.435 61.300 -0.038 0.000 1.091 63 I CB 1.652 39.625 38.000 -0.046 0.000 1.242 63 I HN 0.858 nan 8.210 nan 0.000 0.439 64 R N 4.241 124.721 120.500 -0.033 0.000 2.947 64 R HA 0.739 5.079 4.340 -0.000 0.000 0.253 64 R C -1.228 175.053 176.300 -0.032 0.000 1.208 64 R CA -1.031 55.051 56.100 -0.030 0.000 1.012 64 R CB 1.955 32.240 30.300 -0.024 0.000 1.267 64 R HN 0.340 nan 8.270 nan 0.000 0.473 65 E N 0.357 120.540 120.200 -0.029 0.000 2.234 65 E HA 0.243 4.593 4.350 -0.000 0.000 0.266 65 E C -1.341 175.245 176.600 -0.024 0.000 0.877 65 E CA -0.640 55.743 56.400 -0.028 0.000 0.758 65 E CB 2.582 32.265 29.700 -0.029 0.000 1.170 65 E HN 0.439 nan 8.360 nan 0.000 0.415 66 E N 2.047 122.233 120.200 -0.023 0.000 2.331 66 E HA 0.362 4.712 4.350 -0.000 0.000 0.243 66 E C 0.290 176.877 176.600 -0.022 0.000 0.925 66 E CA -0.376 56.011 56.400 -0.022 0.000 0.760 66 E CB 1.486 31.172 29.700 -0.022 0.000 1.254 66 E HN 0.823 nan 8.360 nan 0.000 0.419 67 G N 2.730 111.518 108.800 -0.020 0.000 2.543 67 G HA2 -0.386 3.574 3.960 -0.000 0.000 0.286 67 G HA3 -0.386 3.574 3.960 -0.000 0.000 0.286 67 G C 0.778 175.667 174.900 -0.018 0.000 1.153 67 G CA 0.359 45.448 45.100 -0.019 0.000 0.968 67 G HN 0.684 nan 8.290 nan 0.000 0.544 68 S N -0.441 115.249 115.700 -0.017 0.000 2.582 68 S HA 0.523 4.993 4.470 -0.000 0.000 0.234 68 S C 0.465 175.058 174.600 -0.012 0.000 0.961 68 S CA 1.036 59.229 58.200 -0.013 0.000 0.953 68 S CB 0.552 63.746 63.200 -0.009 0.000 0.800 68 S HN 0.913 nan 8.310 nan 0.000 0.471 69 T N 2.395 116.937 114.554 -0.019 0.000 2.771 69 T HA 0.504 4.854 4.350 -0.000 0.000 0.281 69 T C -0.324 174.361 174.700 -0.025 0.000 0.982 69 T CA -0.418 61.671 62.100 -0.019 0.000 0.978 69 T CB 1.670 70.521 68.868 -0.027 0.000 0.930 69 T HN 0.098 nan 8.240 nan 0.000 0.447 70 V N 4.411 124.308 119.914 -0.028 0.000 2.461 70 V HA 0.306 4.426 4.120 -0.000 0.000 0.275 70 V C 0.069 176.146 176.094 -0.029 0.000 1.047 70 V CA -0.552 61.723 62.300 -0.041 0.000 0.955 70 V CB 1.313 33.094 31.823 -0.069 0.000 0.988 70 V HN 0.683 nan 8.190 nan 0.000 0.471 71 V N 6.976 126.872 119.914 -0.029 0.000 2.370 71 V HA 0.502 4.622 4.120 -0.000 0.000 0.283 71 V C -0.140 175.938 176.094 -0.027 0.000 1.023 71 V CA -0.364 61.924 62.300 -0.020 0.000 0.857 71 V CB 1.389 33.201 31.823 -0.018 0.000 0.985 71 V HN 0.654 nan 8.190 nan 0.000 0.443 72 I N 3.868 124.425 120.570 -0.023 0.000 2.389 72 I HA 0.490 4.660 4.170 -0.000 0.000 0.288 72 I C 1.036 177.133 176.117 -0.034 0.000 0.999 72 I CA -0.473 60.805 61.300 -0.036 0.000 1.129 72 I CB 1.762 39.732 38.000 -0.051 0.000 1.288 72 I HN 0.718 nan 8.210 nan 0.000 0.444 73 G N 3.746 112.524 108.800 -0.036 0.000 2.380 73 G HA2 0.244 4.204 3.960 -0.000 0.000 0.242 73 G HA3 0.244 4.204 3.960 -0.000 0.000 0.242 73 G C 1.049 175.920 174.900 -0.049 0.000 1.298 73 G CA 0.179 45.258 45.100 -0.034 0.000 0.878 73 G HN 0.890 nan 8.290 nan 0.000 0.542 74 A N 3.423 126.214 122.820 -0.049 0.000 1.986 74 A HA -0.117 4.203 4.320 -0.000 0.000 0.220 74 A C 2.140 179.685 177.584 -0.064 0.000 1.171 74 A CA 1.339 53.334 52.037 -0.070 0.000 0.640 74 A CB -0.161 18.801 19.000 -0.062 0.000 0.811 74 A HN 0.540 nan 8.150 nan 0.000 0.451 75 M N 0.656 120.231 119.600 -0.043 0.000 2.568 75 M HA 0.065 4.545 4.480 -0.000 0.000 0.226 75 M C 0.108 176.386 176.300 -0.037 0.000 1.148 75 M CA 0.310 55.590 55.300 -0.033 0.000 1.007 75 M CB -1.276 31.314 32.600 -0.018 0.000 1.651 75 M HN 0.155 nan 8.290 nan 0.000 0.488 76 T N 1.036 115.559 114.554 -0.051 0.000 2.867 76 T HA 0.180 4.530 4.350 -0.000 0.000 0.297 76 T C 0.456 175.124 174.700 -0.053 0.000 0.989 76 T CA -0.012 62.057 62.100 -0.051 0.000 1.159 76 T CB 1.310 70.141 68.868 -0.063 0.000 0.928 76 T HN -0.053 nan 8.240 nan 0.000 0.538 77 V N 4.324 124.212 119.914 -0.042 0.000 2.775 77 V HA 0.052 4.172 4.120 -0.000 0.000 0.299 77 V C 1.722 177.795 176.094 -0.035 0.000 1.062 77 V CA -0.219 62.057 62.300 -0.041 0.000 1.063 77 V CB 1.215 33.014 31.823 -0.040 0.000 0.994 77 V HN 0.892 nan 8.190 nan 0.000 0.483 78 E N 3.046 123.231 120.200 -0.025 0.000 2.114 78 E HA -0.255 4.095 4.350 -0.000 0.000 0.199 78 E C 1.733 178.326 176.600 -0.011 0.000 1.008 78 E CA 2.073 58.475 56.400 0.004 0.000 0.810 78 E CB -0.218 29.489 29.700 0.011 0.000 0.739 78 E HN 0.773 nan 8.360 nan 0.000 0.456 79 N N 0.455 119.138 118.700 -0.027 0.000 2.309 79 N HA -0.123 4.617 4.740 -0.000 0.000 0.182 79 N C 1.156 176.650 175.510 -0.027 0.000 1.018 79 N CA 0.789 53.823 53.050 -0.027 0.000 0.876 79 N CB 0.024 38.492 38.487 -0.031 0.000 0.972 79 N HN 0.067 nan 8.380 nan 0.000 0.434 80 D N 0.146 120.528 120.400 -0.030 0.000 2.277 80 D HA -0.035 4.605 4.640 -0.000 0.000 0.208 80 D C 1.602 177.880 176.300 -0.038 0.000 0.962 80 D CA 0.269 54.249 54.000 -0.032 0.000 0.865 80 D CB 0.073 40.853 40.800 -0.033 0.000 0.939 80 D HN 0.111 nan 8.370 nan 0.000 0.510 81 L N 0.186 121.388 121.223 -0.035 0.000 2.131 81 L HA 0.053 4.393 4.340 -0.000 0.000 0.206 81 L C 1.930 178.773 176.870 -0.046 0.000 1.087 81 L CA 1.078 55.894 54.840 -0.041 0.000 0.767 81 L CB -0.139 41.909 42.059 -0.018 0.000 0.917 81 L HN 0.028 nan 8.230 nan 0.000 0.441 82 I N -1.274 119.276 120.570 -0.033 0.000 2.353 82 I HA -0.221 3.949 4.170 -0.000 0.000 0.248 82 I C 2.240 178.335 176.117 -0.036 0.000 1.119 82 I CA 1.392 62.672 61.300 -0.034 0.000 1.417 82 I CB -0.339 37.648 38.000 -0.021 0.000 1.078 82 I HN 0.359 nan 8.210 nan 0.000 0.421 83 S N -0.757 114.923 115.700 -0.033 0.000 2.528 83 S HA 0.031 4.501 4.470 -0.000 0.000 0.219 83 S C 1.187 175.765 174.600 -0.036 0.000 0.985 83 S CA -0.259 57.923 58.200 -0.030 0.000 0.914 83 S CB -0.258 62.927 63.200 -0.024 0.000 0.776 83 S HN 0.283 nan 8.310 nan 0.000 0.526 84 S N 3.984 119.657 115.700 -0.046 0.000 2.509 84 S HA 0.189 4.659 4.470 -0.000 0.000 0.287 84 S C -0.998 173.567 174.600 -0.057 0.000 1.248 84 S CA -1.196 56.973 58.200 -0.051 0.000 1.089 84 S CB 0.750 63.913 63.200 -0.060 0.000 0.900 84 S HN 0.287 nan 8.310 nan 0.000 0.496 85 P HA -0.078 nan 4.420 nan 0.000 0.220 85 P C 1.400 178.664 177.300 -0.061 0.000 1.148 85 P CA 0.971 64.043 63.100 -0.047 0.000 0.803 85 P CB 0.074 31.753 31.700 -0.034 0.000 0.782 86 I N -0.528 120.003 120.570 -0.065 0.000 2.193 86 I HA -0.161 4.009 4.170 -0.000 0.000 0.240 86 I C 2.487 178.536 176.117 -0.113 0.000 1.084 86 I CA 1.117 62.371 61.300 -0.077 0.000 1.365 86 I CB -0.713 37.246 38.000 -0.067 0.000 1.064 86 I HN -0.213 nan 8.210 nan 0.000 0.410 87 V N 0.513 120.355 119.914 -0.121 0.000 2.407 87 V HA -0.297 3.823 4.120 -0.000 0.000 0.248 87 V C 2.377 178.346 176.094 -0.207 0.000 1.055 87 V CA 1.742 63.941 62.300 -0.170 0.000 1.049 87 V CB -0.785 30.953 31.823 -0.143 0.000 0.662 87 V HN 0.480 nan 8.190 nan 0.000 0.455 88 Q N -0.363 119.347 119.800 -0.150 0.000 2.119 88 Q HA -0.117 4.223 4.340 -0.000 0.000 0.201 88 Q C 2.365 178.281 176.000 -0.140 0.000 0.972 88 Q CA 1.748 57.467 55.803 -0.141 0.000 0.847 88 Q CB -0.277 28.413 28.738 -0.081 0.000 0.903 88 Q HN 0.693 nan 8.270 nan 0.000 0.433 89 A N 0.420 123.170 122.820 -0.117 0.000 1.943 89 A HA -0.014 4.306 4.320 -0.000 0.000 0.213 89 A C 1.917 179.430 177.584 -0.119 0.000 1.181 89 A CA 0.534 52.519 52.037 -0.087 0.000 0.653 89 A CB 0.139 19.106 19.000 -0.055 0.000 0.833 89 A HN 0.067 nan 8.150 nan 0.000 0.451 90 R N -0.911 119.483 120.500 -0.177 0.000 2.206 90 R HA 0.304 4.644 4.340 -0.000 0.000 0.198 90 R C -0.141 175.862 176.300 -0.495 0.000 0.986 90 R CA 0.531 56.501 56.100 -0.216 0.000 1.029 90 R CB -0.093 30.114 30.300 -0.156 0.000 0.966 90 R HN 0.443 nan 8.270 nan 0.000 0.487 91 L N 2.134 122.977 121.223 -0.632 0.000 2.574 91 L HA 0.276 4.616 4.340 -0.000 0.000 0.258 91 L C -1.786 174.553 176.870 -0.884 0.000 1.520 91 L CA -1.170 53.010 54.840 -1.101 0.000 0.775 91 L CB 1.775 43.419 42.059 -0.692 0.000 1.028 91 L HN -0.178 nan 8.230 nan 0.000 0.516 92 P HA -0.253 nan 4.420 nan 0.000 0.218 92 P C 1.642 178.279 177.300 -1.105 0.000 1.146 92 P CA 1.302 63.928 63.100 -0.790 0.000 0.820 92 P CB 0.798 32.108 31.700 -0.650 0.000 0.778 93 L N -0.734 119.768 121.223 -1.201 0.000 2.012 93 L HA -0.153 4.187 4.340 -0.000 0.000 0.210 93 L C 2.680 179.359 176.870 -0.319 0.000 1.073 93 L CA 1.620 56.046 54.840 -0.689 0.000 0.748 93 L CB -0.707 41.319 42.059 -0.054 0.000 0.891 93 L HN -0.067 nan 8.230 nan 0.000 0.431 94 L N -0.556 120.492 121.223 -0.291 0.000 2.083 94 L HA -0.192 4.148 4.340 -0.000 0.000 0.209 94 L C 2.835 179.630 176.870 -0.125 0.000 1.083 94 L CA 1.151 55.903 54.840 -0.147 0.000 0.752 94 L CB -0.840 41.151 42.059 -0.113 0.000 0.899 94 L HN 0.314 nan 8.230 nan 0.000 0.433 95 A N -0.389 122.317 122.820 -0.190 0.000 1.902 95 A HA -0.168 4.152 4.320 -0.000 0.000 0.217 95 A C 2.238 179.777 177.584 -0.075 0.000 1.181 95 A CA 1.371 53.332 52.037 -0.127 0.000 0.623 95 A CB -0.262 18.647 19.000 -0.152 0.000 0.818 95 A HN 0.320 nan 8.150 nan 0.000 0.443 96 E N -0.258 119.891 120.200 -0.084 0.000 2.076 96 E HA -0.005 4.345 4.350 -0.000 0.000 0.190 96 E C 2.327 178.974 176.600 0.078 0.000 0.979 96 E CA 1.107 57.533 56.400 0.043 0.000 0.807 96 E CB -0.530 29.277 29.700 0.178 0.000 0.761 96 E HN 0.539 nan 8.360 nan 0.000 0.454 97 A N 1.403 124.254 122.820 0.052 0.000 1.969 97 A HA -0.023 4.297 4.320 -0.000 0.000 0.218 97 A C 2.354 179.919 177.584 -0.031 0.000 1.169 97 A CA 1.621 53.691 52.037 0.055 0.000 0.635 97 A CB -0.401 18.538 19.000 -0.102 0.000 0.810 97 A HN 0.231 nan 8.150 nan 0.000 0.445 98 A N -0.017 122.769 122.820 -0.057 0.000 2.019 98 A HA -0.133 4.187 4.320 -0.000 0.000 0.219 98 A C 1.994 179.562 177.584 -0.026 0.000 1.164 98 A CA 1.619 53.624 52.037 -0.053 0.000 0.644 98 A CB -0.387 18.617 19.000 0.006 0.000 0.805 98 A HN 0.554 nan 8.150 nan 0.000 0.449 99 K N -0.397 120.004 120.400 0.001 0.000 2.283 99 K HA 0.028 4.348 4.320 -0.000 0.000 0.202 99 K C 1.069 177.674 176.600 0.007 0.000 1.048 99 K CA 0.883 57.175 56.287 0.008 0.000 0.948 99 K CB -0.242 32.275 32.500 0.028 0.000 0.742 99 K HN 0.503 nan 8.250 nan 0.000 0.458 100 L N 0.971 122.209 121.223 0.025 0.000 2.591 100 L HA 0.162 4.502 4.340 -0.000 0.000 0.228 100 L C 0.485 177.342 176.870 -0.021 0.000 1.133 100 L CA -0.074 54.785 54.840 0.030 0.000 0.880 100 L CB -0.012 42.116 42.059 0.115 0.000 1.033 100 L HN 0.055 nan 8.230 nan 0.000 0.450 101 I N 0.406 120.941 120.570 -0.058 0.000 2.315 101 I HA 0.382 4.552 4.170 -0.000 0.000 0.291 101 I C 1.181 177.216 176.117 -0.136 0.000 1.006 101 I CA -0.249 60.983 61.300 -0.114 0.000 1.265 101 I CB 1.129 39.063 38.000 -0.110 0.000 1.387 101 I HN 0.201 nan 8.210 nan 0.000 0.475 102 A N 5.836 128.523 122.820 -0.222 0.000 5.481 102 A HA -0.317 4.003 4.320 -0.000 0.000 0.318 102 A C -0.053 177.454 177.584 -0.128 0.000 1.837 102 A CA 1.808 53.714 52.037 -0.218 0.000 0.717 102 A CB -1.312 17.578 19.000 -0.182 0.000 1.349 102 A HN 0.957 nan 8.150 nan 0.000 0.388 103 D N -2.729 117.615 120.400 -0.093 0.000 2.652 103 D HA 0.639 5.279 4.640 -0.000 0.000 0.285 103 D C -2.237 174.031 176.300 -0.054 0.000 1.173 103 D CA -0.755 53.209 54.000 -0.059 0.000 0.981 103 D CB 0.313 41.088 40.800 -0.042 0.000 1.440 103 D HN 0.130 nan 8.370 nan 0.000 0.485 104 P HA -0.177 nan 4.420 nan 0.000 0.215 104 P C 1.156 178.427 177.300 -0.048 0.000 1.157 104 P CA 1.816 64.894 63.100 -0.037 0.000 0.874 104 P CB 0.141 31.827 31.700 -0.023 0.000 0.790 105 Q N -0.832 118.946 119.800 -0.038 0.000 2.020 105 Q HA -0.117 4.223 4.340 -0.000 0.000 0.202 105 Q C 2.154 178.088 176.000 -0.111 0.000 0.982 105 Q CA 1.466 57.246 55.803 -0.039 0.000 0.838 105 Q CB -1.375 27.367 28.738 0.007 0.000 0.899 105 Q HN 0.059 nan 8.270 nan 0.000 0.423 106 V N 0.783 120.623 119.914 -0.122 0.000 2.332 106 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 106 V C 1.987 177.909 176.094 -0.285 0.000 1.055 106 V CA 1.891 64.027 62.300 -0.273 0.000 1.038 106 V CB -0.491 31.272 31.823 -0.101 0.000 0.651 106 V HN 0.315 nan 8.190 nan 0.000 0.450 107 R N 0.070 120.478 120.500 -0.154 0.000 2.285 107 R HA -0.055 4.285 4.340 -0.000 0.000 0.213 107 R C 1.649 177.885 176.300 -0.106 0.000 1.068 107 R CA 1.037 57.071 56.100 -0.111 0.000 1.004 107 R CB -0.407 29.853 30.300 -0.068 0.000 0.873 107 R HN 0.656 nan 8.270 nan 0.000 0.467 108 N N -0.250 118.375 118.700 -0.125 0.000 2.412 108 N HA 0.014 4.754 4.740 -0.000 0.000 0.184 108 N C 1.260 176.706 175.510 -0.106 0.000 1.101 108 N CA 0.106 53.101 53.050 -0.091 0.000 0.881 108 N CB 0.397 38.845 38.487 -0.065 0.000 0.969 108 N HN 0.025 nan 8.380 nan 0.000 0.459 109 R N -0.331 120.053 120.500 -0.193 0.000 2.428 109 R HA 0.165 4.505 4.340 -0.000 0.000 0.193 109 R C 0.810 177.032 176.300 -0.131 0.000 0.852 109 R CA 0.061 56.061 56.100 -0.166 0.000 1.055 109 R CB -0.729 29.429 30.300 -0.236 0.000 1.343 109 R HN -0.042 nan 8.270 nan 0.000 0.655 110 G N 2.460 111.138 108.800 -0.203 0.000 2.305 110 G HA2 0.172 4.132 3.960 -0.000 0.000 0.243 110 G HA3 0.172 4.132 3.960 -0.000 0.000 0.243 110 G C 0.106 174.985 174.900 -0.035 0.000 1.288 110 G CA 0.306 45.362 45.100 -0.073 0.000 0.901 110 G HN 0.237 nan 8.290 nan 0.000 0.516 111 T N 0.601 115.148 114.554 -0.011 0.000 2.925 111 T HA 0.385 4.735 4.350 -0.000 0.000 0.285 111 T C 1.558 176.226 174.700 -0.052 0.000 1.021 111 T CA -0.777 61.304 62.100 -0.032 0.000 1.042 111 T CB 1.694 70.541 68.868 -0.034 0.000 1.037 111 T HN 0.421 nan 8.240 nan 0.000 0.481 112 I N 1.508 121.992 120.570 -0.142 0.000 2.226 112 I HA 0.026 4.196 4.170 -0.000 0.000 0.245 112 I C 2.288 178.258 176.117 -0.245 0.000 1.100 112 I CA 2.004 63.096 61.300 -0.346 0.000 1.374 112 I CB -0.763 36.950 38.000 -0.479 0.000 1.057 112 I HN 0.897 nan 8.210 nan 0.000 0.413 113 G N -0.041 108.656 108.800 -0.172 0.000 2.422 113 G HA2 -0.206 3.754 3.960 -0.000 0.000 0.218 113 G HA3 -0.206 3.754 3.960 -0.000 0.000 0.218 113 G C 1.580 176.438 174.900 -0.071 0.000 1.146 113 G CA 0.659 45.665 45.100 -0.157 0.000 0.769 113 G HN 0.546 nan 8.290 nan 0.000 0.547 114 G N 0.101 108.892 108.800 -0.016 0.000 2.403 114 G HA2 -0.159 3.801 3.960 -0.000 0.000 0.216 114 G HA3 -0.159 3.801 3.960 -0.000 0.000 0.216 114 G C 1.462 176.432 174.900 0.117 0.000 1.154 114 G CA 1.115 46.242 45.100 0.046 0.000 0.784 114 G HN 0.406 nan 8.290 nan 0.000 0.538 115 D N 0.477 120.946 120.400 0.114 0.000 2.144 115 D HA -0.067 4.573 4.640 -0.000 0.000 0.199 115 D C 2.454 178.903 176.300 0.248 0.000 0.984 115 D CA 0.639 54.768 54.000 0.216 0.000 0.834 115 D CB 0.048 41.020 40.800 0.287 0.000 0.955 115 D HN 0.377 nan 8.370 nan 0.000 0.465 116 I N 0.816 121.476 120.570 0.150 0.000 2.277 116 I HA -0.144 4.026 4.170 -0.000 0.000 0.243 116 I C 2.711 179.031 176.117 0.338 0.000 1.094 116 I CA 0.737 62.164 61.300 0.211 0.000 1.393 116 I CB -0.269 37.638 38.000 -0.154 0.000 1.078 116 I HN -0.083 nan 8.210 nan 0.000 0.417 117 A N 0.162 123.104 122.820 0.204 0.000 1.978 117 A HA -0.314 4.006 4.320 -0.000 0.000 0.220 117 A C 2.161 179.920 177.584 0.292 0.000 1.170 117 A CA 1.997 54.187 52.037 0.255 0.000 0.636 117 A CB -1.002 18.086 19.000 0.145 0.000 0.810 117 A HN 0.505 nan 8.150 nan 0.000 0.448 118 H N -0.353 118.833 119.070 0.192 0.000 2.422 118 H HA 0.054 4.610 4.556 -0.000 0.000 0.298 118 H C 1.592 177.096 175.328 0.293 0.000 1.098 118 H CA 1.306 57.473 56.048 0.198 0.000 1.315 118 H CB -0.558 29.320 29.762 0.193 0.000 1.382 118 H HN 0.623 nan 8.280 nan 0.000 0.523 119 G N 0.647 109.616 108.800 0.281 0.000 2.179 119 G HA2 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G HA3 -0.296 3.664 3.960 -0.000 0.000 0.257 119 G C -0.156 174.776 174.900 0.054 0.000 1.010 119 G CA 0.531 45.772 45.100 0.234 0.000 0.736 119 G HN 0.647 nan 8.290 nan 0.000 0.513 120 D N 0.020 120.442 120.400 0.037 0.000 2.312 120 D HA 0.374 5.014 4.640 -0.000 0.000 0.252 120 D C -0.493 175.778 176.300 -0.048 0.000 1.150 120 D CA -2.079 51.891 54.000 -0.049 0.000 0.870 120 D CB 1.273 42.176 40.800 0.172 0.000 1.153 120 D HN 0.105 nan 8.370 nan 0.000 0.457 121 P HA -0.009 nan 4.420 nan 0.000 0.222 121 P C 1.189 178.481 177.300 -0.012 0.000 1.147 121 P CA 0.733 63.773 63.100 -0.099 0.000 0.790 121 P CB 0.277 31.900 31.700 -0.128 0.000 0.780 122 G N -1.221 107.585 108.800 0.010 0.000 2.484 122 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.218 122 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.218 122 G C 0.699 175.846 174.900 0.411 0.000 1.130 122 G CA -0.006 45.181 45.100 0.145 0.000 0.784 122 G HN 0.333 nan 8.290 nan 0.000 0.543 123 N N 0.416 119.317 118.700 0.336 0.000 2.415 123 N HA 0.066 4.806 4.740 -0.000 0.000 0.248 123 N C 0.181 175.792 175.510 0.169 0.000 1.271 123 N CA -0.226 53.025 53.050 0.336 0.000 0.913 123 N CB 0.749 39.423 38.487 0.312 0.000 1.129 123 N HN 0.012 nan 8.380 nan 0.000 0.444 124 D N 0.012 120.458 120.400 0.077 0.000 2.262 124 D HA -0.063 4.577 4.640 -0.000 0.000 0.212 124 D C 1.294 177.473 176.300 -0.202 0.000 0.964 124 D CA 0.938 54.899 54.000 -0.064 0.000 0.875 124 D CB -0.013 40.688 40.800 -0.165 0.000 0.996 124 D HN 0.534 nan 8.370 nan 0.000 0.497 125 H N 0.790 119.837 119.070 -0.039 0.000 2.422 125 H HA -0.041 4.514 4.556 -0.000 0.000 0.298 125 H C -0.637 174.698 175.328 0.012 0.000 1.098 125 H CA 1.048 57.080 56.048 -0.026 0.000 1.315 125 H CB -1.222 28.550 29.762 0.016 0.000 1.382 125 H HN 0.204 nan 8.280 nan 0.000 0.523 126 P HA -0.132 nan 4.420 nan 0.000 0.214 126 P C 1.633 178.874 177.300 -0.098 0.000 1.163 126 P CA 2.059 65.008 63.100 -0.251 0.000 0.889 126 P CB -0.126 31.094 31.700 -0.800 0.000 0.790 127 A N -0.884 121.887 122.820 -0.082 0.000 1.902 127 A HA -0.169 4.151 4.320 -0.000 0.000 0.217 127 A C 2.248 179.863 177.584 0.053 0.000 1.181 127 A CA 1.468 53.516 52.037 0.017 0.000 0.623 127 A CB -1.713 17.337 19.000 0.082 0.000 0.818 127 A HN 0.092 nan 8.150 nan 0.000 0.443 128 L N 0.472 121.680 121.223 -0.024 0.000 2.042 128 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 128 L C 3.054 179.996 176.870 0.121 0.000 1.076 128 L CA 1.710 56.540 54.840 -0.016 0.000 0.749 128 L CB -0.513 41.465 42.059 -0.136 0.000 0.893 128 L HN 0.633 nan 8.230 nan 0.000 0.432 129 S N -0.200 115.622 115.700 0.203 0.000 2.402 129 S HA -0.134 4.336 4.470 -0.000 0.000 0.229 129 S C 1.884 176.592 174.600 0.179 0.000 1.021 129 S CA 0.899 59.254 58.200 0.258 0.000 0.974 129 S CB -0.589 62.913 63.200 0.504 0.000 0.800 129 S HN 0.377 nan 8.310 nan 0.000 0.484 130 I N 2.135 122.822 120.570 0.194 0.000 2.233 130 I HA -0.067 4.103 4.170 -0.000 0.000 0.243 130 I C 3.112 179.295 176.117 0.110 0.000 1.093 130 I CA 1.026 62.411 61.300 0.143 0.000 1.380 130 I CB -0.717 37.383 38.000 0.166 0.000 1.067 130 I HN 0.415 nan 8.210 nan 0.000 0.413 131 A N 0.792 123.687 122.820 0.125 0.000 1.940 131 A HA -0.171 4.149 4.320 -0.000 0.000 0.219 131 A C 2.242 179.921 177.584 0.159 0.000 1.176 131 A CA 2.103 54.219 52.037 0.131 0.000 0.631 131 A CB -0.970 18.121 19.000 0.152 0.000 0.814 131 A HN 0.400 nan 8.150 nan 0.000 0.446 132 V N -3.380 116.644 119.914 0.184 0.000 3.623 132 V HA 0.169 4.289 4.120 -0.000 0.000 0.271 132 V C 0.342 176.541 176.094 0.176 0.000 1.248 132 V CA 0.915 63.362 62.300 0.245 0.000 1.156 132 V CB -1.211 30.775 31.823 0.273 0.000 0.870 132 V HN 0.621 nan 8.190 nan 0.000 0.453 133 E N -0.455 119.808 120.200 0.105 0.000 2.513 133 E HA -0.195 4.155 4.350 -0.000 0.000 0.257 133 E C 0.666 177.253 176.600 -0.021 0.000 1.098 133 E CA 0.276 56.701 56.400 0.042 0.000 0.752 133 E CB -1.810 27.961 29.700 0.118 0.000 1.324 133 E HN 1.041 nan 8.360 nan 0.000 0.403 134 A N 0.379 123.146 122.820 -0.089 0.000 2.386 134 A HA 0.451 4.771 4.320 -0.000 0.000 0.246 134 A C -0.108 177.128 177.584 -0.581 0.000 1.089 134 A CA 0.321 52.259 52.037 -0.164 0.000 0.790 134 A CB 0.322 19.276 19.000 -0.075 0.000 1.042 134 A HN 0.362 nan 8.150 nan 0.000 0.497 135 H N -1.464 117.311 119.070 -0.492 0.000 2.851 135 H HA 0.603 5.159 4.556 -0.000 0.000 0.372 135 H C -1.554 173.466 175.328 -0.512 0.000 1.158 135 H CA -0.284 55.411 56.048 -0.589 0.000 1.159 135 H CB 1.378 30.983 29.762 -0.262 0.000 1.757 135 H HN 0.459 nan 8.280 nan 0.000 0.546 136 F N 1.127 121.016 119.950 -0.101 0.000 2.458 136 F HA 0.409 4.936 4.527 -0.000 0.000 0.336 136 F C -0.220 175.529 175.800 -0.085 0.000 1.114 136 F CA -1.116 56.779 58.000 -0.175 0.000 0.987 136 F CB 1.095 39.826 39.000 -0.448 0.000 1.130 136 F HN 0.163 nan 8.300 nan 0.000 0.458 137 V N 5.164 125.155 119.914 0.129 0.000 2.406 137 V HA 0.354 4.474 4.120 -0.000 0.000 0.272 137 V C 0.009 176.143 176.094 0.066 0.000 1.043 137 V CA -0.547 61.797 62.300 0.073 0.000 0.915 137 V CB 0.893 32.742 31.823 0.044 0.000 0.988 137 V HN 0.520 nan 8.190 nan 0.000 0.466 138 L N 4.679 125.944 121.223 0.071 0.000 2.322 138 L HA 0.646 4.986 4.340 -0.000 0.000 0.281 138 L C -0.061 176.836 176.870 0.045 0.000 1.014 138 L CA -0.401 54.479 54.840 0.068 0.000 0.815 138 L CB 1.920 44.041 42.059 0.104 0.000 1.247 138 L HN 0.597 nan 8.230 nan 0.000 0.421 139 E N 1.551 121.770 120.200 0.031 0.000 2.145 139 E HA 0.610 4.960 4.350 -0.000 0.000 0.270 139 E C -0.597 176.012 176.600 0.015 0.000 0.906 139 E CA -0.389 56.023 56.400 0.019 0.000 0.761 139 E CB 1.984 31.690 29.700 0.010 0.000 1.116 139 E HN 0.780 nan 8.360 nan 0.000 0.408 140 G N 2.948 111.755 108.800 0.012 0.000 3.175 140 G HA2 0.343 4.303 3.960 -0.000 0.000 0.255 140 G HA3 0.343 4.303 3.960 -0.000 0.000 0.255 140 G C -1.923 172.977 174.900 -0.000 0.000 1.352 140 G CA -0.950 44.154 45.100 0.007 0.000 1.037 140 G HN 0.433 nan 8.290 nan 0.000 0.556 141 P HA -0.068 nan 4.420 nan 0.000 0.223 141 P C 0.659 177.957 177.300 -0.004 0.000 1.151 141 P CA 0.997 64.092 63.100 -0.007 0.000 0.787 141 P CB 0.214 31.907 31.700 -0.011 0.000 0.788 142 N N -0.782 117.918 118.700 -0.001 0.000 2.353 142 N HA 0.233 4.973 4.740 -0.000 0.000 0.185 142 N C 1.043 176.554 175.510 0.002 0.000 1.098 142 N CA 0.443 53.494 53.050 0.001 0.000 0.872 142 N CB 0.399 38.888 38.487 0.002 0.000 0.970 142 N HN 0.186 nan 8.380 nan 0.000 0.467 143 G N 0.214 109.017 108.800 0.004 0.000 2.250 143 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.252 143 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.252 143 G C -1.539 173.367 174.900 0.010 0.000 1.325 143 G CA -0.981 44.122 45.100 0.005 0.000 1.091 143 G HN 0.009 nan 8.290 nan 0.000 0.476 144 R N 0.187 120.693 120.500 0.011 0.000 2.732 144 R HA 0.780 5.120 4.340 -0.000 0.000 0.278 144 R C 0.149 176.461 176.300 0.020 0.000 0.976 144 R CA -0.795 55.315 56.100 0.016 0.000 0.963 144 R CB 1.855 32.163 30.300 0.013 0.000 1.150 144 R HN 0.865 nan 8.270 nan 0.000 0.478 145 R N -0.234 120.284 120.500 0.031 0.000 2.626 145 R HA 0.418 4.758 4.340 -0.000 0.000 0.274 145 R C -1.553 174.777 176.300 0.050 0.000 1.031 145 R CA -0.787 55.335 56.100 0.037 0.000 0.898 145 R CB 1.902 32.228 30.300 0.043 0.000 1.222 145 R HN 0.406 nan 8.270 nan 0.000 0.455 146 T N 2.362 116.943 114.554 0.044 0.000 2.797 146 T HA 0.481 4.831 4.350 -0.000 0.000 0.279 146 T C -0.253 174.492 174.700 0.076 0.000 0.991 146 T CA -0.611 61.522 62.100 0.055 0.000 0.979 146 T CB 1.487 70.369 68.868 0.024 0.000 0.943 146 T HN 0.515 nan 8.240 nan 0.000 0.444 147 V N 1.632 121.592 119.914 0.076 0.000 2.769 147 V HA 0.839 4.959 4.120 -0.000 0.000 0.312 147 V C -2.803 173.222 176.094 -0.116 0.000 1.061 147 V CA -3.089 59.248 62.300 0.062 0.000 0.931 147 V CB 1.917 33.834 31.823 0.157 0.000 1.010 147 V HN 0.590 nan 8.190 nan 0.000 0.433 148 P HA 0.308 nan 4.420 nan 0.000 0.278 148 P C 0.565 177.536 177.300 -0.548 0.000 1.238 148 P CA 0.084 62.822 63.100 -0.603 0.000 0.794 148 P CB 1.919 33.390 31.700 -0.382 0.000 0.955 149 A N 2.397 124.753 122.820 -0.775 0.000 1.902 149 A HA -0.163 4.157 4.320 -0.000 0.000 0.217 149 A C 1.198 178.780 177.584 -0.003 0.000 1.181 149 A CA 1.565 53.359 52.037 -0.403 0.000 0.623 149 A CB -1.358 17.505 19.000 -0.227 0.000 0.818 149 A HN 0.586 nan 8.150 nan 0.000 0.443 150 D N -0.889 119.475 120.400 -0.060 0.000 2.489 150 D HA 0.394 5.034 4.640 -0.000 0.000 0.237 150 D C 0.786 177.107 176.300 0.035 0.000 1.212 150 D CA 1.115 55.143 54.000 0.048 0.000 1.058 150 D CB -0.579 40.227 40.800 0.009 0.000 1.098 150 D HN 0.444 nan 8.370 nan 0.000 0.509 151 G N 2.475 111.328 108.800 0.088 0.000 2.613 151 G HA2 -0.260 3.700 3.960 -0.000 0.000 0.199 151 G HA3 -0.260 3.700 3.960 -0.000 0.000 0.199 151 G C 0.640 175.563 174.900 0.038 0.000 0.991 151 G CA -0.071 45.063 45.100 0.057 0.000 0.756 151 G HN 0.433 nan 8.290 nan 0.000 0.515 152 F N 1.463 121.280 119.950 -0.221 0.000 2.367 152 F HA 0.480 5.007 4.527 -0.000 0.000 0.298 152 F C 0.557 176.071 175.800 -0.476 0.000 1.094 152 F CA -0.130 57.632 58.000 -0.397 0.000 1.409 152 F CB 0.104 38.766 39.000 -0.564 0.000 1.064 152 F HN -0.013 nan 8.300 nan 0.000 0.528 153 F N 1.537 121.561 119.950 0.124 0.000 2.390 153 F HA 0.273 4.800 4.527 -0.000 0.000 0.361 153 F C 0.767 176.547 175.800 -0.033 0.000 1.124 153 F CA -0.485 57.525 58.000 0.015 0.000 1.149 153 F CB 0.446 39.513 39.000 0.111 0.000 1.160 153 F HN -0.180 nan 8.300 nan 0.000 0.501 154 L N 2.019 123.258 121.223 0.027 0.000 2.316 154 L HA 0.439 4.779 4.340 -0.000 0.000 0.207 154 L C 1.241 178.116 176.870 0.008 0.000 1.070 154 L CA 0.368 55.207 54.840 -0.003 0.000 0.820 154 L CB -0.101 41.921 42.059 -0.062 0.000 0.992 154 L HN 0.761 nan 8.230 nan 0.000 0.466 155 G N -1.068 107.736 108.800 0.006 0.000 2.554 155 G HA2 0.259 4.219 3.960 -0.000 0.000 0.306 155 G HA3 0.259 4.219 3.960 -0.000 0.000 0.306 155 G C -1.165 173.697 174.900 -0.063 0.000 1.320 155 G CA -0.477 44.607 45.100 -0.027 0.000 0.800 155 G HN -0.241 nan 8.290 nan 0.000 0.481 156 T N 1.362 115.826 114.554 -0.150 0.000 2.784 156 T HA 0.299 4.649 4.350 -0.000 0.000 0.291 156 T C -0.077 174.446 174.700 -0.296 0.000 0.942 156 T CA 1.017 62.908 62.100 -0.349 0.000 1.161 156 T CB -0.342 68.245 68.868 -0.469 0.000 0.885 156 T HN 0.741 nan 8.240 nan 0.000 0.534 157 Y N -0.585 119.648 120.300 -0.111 0.000 4.907 157 Y HA -0.218 4.332 4.550 -0.000 0.000 0.246 157 Y C 0.426 176.281 175.900 -0.076 0.000 0.968 157 Y CA -0.071 57.942 58.100 -0.145 0.000 1.961 157 Y CB -2.671 35.694 38.460 -0.158 0.000 1.487 157 Y HN 0.623 nan 8.280 nan 0.000 0.575 158 M N 0.380 120.014 119.600 0.056 0.000 2.311 158 M HA 0.599 5.079 4.480 -0.000 0.000 0.325 158 M C 0.400 176.650 176.300 -0.083 0.000 1.061 158 M CA -0.018 55.278 55.300 -0.008 0.000 0.957 158 M CB 2.413 35.000 32.600 -0.021 0.000 1.646 158 M HN 0.225 nan 8.290 nan 0.000 0.434 159 T N -1.068 113.352 114.554 -0.224 0.000 2.831 159 T HA 0.476 4.826 4.350 -0.000 0.000 0.287 159 T C 0.274 174.623 174.700 -0.586 0.000 1.070 159 T CA -0.910 60.822 62.100 -0.613 0.000 1.010 159 T CB 1.048 69.266 68.868 -1.082 0.000 1.264 159 T HN 0.407 nan 8.240 nan 0.000 0.532 160 L N -0.099 120.600 121.223 -0.873 0.000 2.465 160 L HA 0.329 4.669 4.340 -0.000 0.000 0.224 160 L C 0.828 177.590 176.870 -0.180 0.000 1.145 160 L CA 0.652 55.268 54.840 -0.373 0.000 0.834 160 L CB -1.331 40.617 42.059 -0.185 0.000 0.944 160 L HN 0.611 nan 8.230 nan 0.000 0.451 161 L N 0.503 121.596 121.223 -0.217 0.000 2.540 161 L HA -0.008 4.332 4.340 -0.000 0.000 0.276 161 L C 0.574 177.435 176.870 -0.015 0.000 1.212 161 L CA 0.467 55.315 54.840 0.012 0.000 0.893 161 L CB 0.036 42.143 42.059 0.080 0.000 1.138 161 L HN 0.117 nan 8.230 nan 0.000 0.491 162 E N 2.302 122.511 120.200 0.015 0.000 2.283 162 E HA 0.153 4.503 4.350 -0.000 0.000 0.271 162 E C 0.740 177.344 176.600 0.006 0.000 1.031 162 E CA -0.001 56.401 56.400 0.003 0.000 0.868 162 E CB 0.919 30.624 29.700 0.008 0.000 1.094 162 E HN 0.638 nan 8.360 nan 0.000 0.401 163 E N 1.123 121.322 120.200 -0.001 0.000 2.267 163 E HA -0.198 4.152 4.350 -0.000 0.000 0.197 163 E C 0.304 176.901 176.600 -0.005 0.000 0.998 163 E CA 1.015 57.414 56.400 -0.002 0.000 0.830 163 E CB -0.050 29.647 29.700 -0.005 0.000 0.751 163 E HN 0.382 nan 8.360 nan 0.000 0.491 164 N N 0.433 119.131 118.700 -0.005 0.000 2.273 164 N HA 0.053 4.793 4.740 -0.000 0.000 0.231 164 N C -0.408 175.100 175.510 -0.002 0.000 1.134 164 N CA 0.019 53.063 53.050 -0.010 0.000 0.856 164 N CB 0.310 38.789 38.487 -0.014 0.000 1.068 164 N HN 0.019 nan 8.380 nan 0.000 0.510 165 E N -0.457 119.749 120.200 0.010 0.000 2.235 165 E HA 0.587 4.937 4.350 -0.000 0.000 0.265 165 E C -1.072 175.542 176.600 0.022 0.000 0.940 165 E CA -1.145 55.268 56.400 0.021 0.000 0.819 165 E CB 2.660 32.384 29.700 0.041 0.000 1.206 165 E HN -0.144 nan 8.360 nan 0.000 0.409 166 V N 2.409 122.336 119.914 0.022 0.000 2.525 166 V HA 0.229 4.349 4.120 -0.000 0.000 0.299 166 V C -0.310 175.796 176.094 0.020 0.000 1.034 166 V CA -0.685 61.625 62.300 0.016 0.000 0.863 166 V CB 1.637 33.462 31.823 0.002 0.000 0.999 166 V HN 0.720 nan 8.190 nan 0.000 0.423 167 M N 4.601 124.211 119.600 0.016 0.000 2.227 167 M HA 0.219 4.699 4.480 -0.000 0.000 0.349 167 M C 0.348 176.640 176.300 -0.014 0.000 1.443 167 M CA 0.298 55.596 55.300 -0.003 0.000 1.110 167 M CB 1.176 33.739 32.600 -0.062 0.000 1.773 167 M HN 0.570 nan 8.290 nan 0.000 0.463 168 V N 4.347 124.260 119.914 -0.002 0.000 2.426 168 V HA 0.022 4.142 4.120 -0.000 0.000 0.242 168 V C 0.572 176.660 176.094 -0.010 0.000 1.036 168 V CA 1.426 63.723 62.300 -0.004 0.000 1.044 168 V CB -0.308 31.518 31.823 0.004 0.000 0.688 168 V HN 0.949 nan 8.190 nan 0.000 0.462 169 E N -0.860 119.342 120.200 0.003 0.000 2.430 169 E HA 0.529 4.879 4.350 -0.000 0.000 0.279 169 E C -1.890 174.742 176.600 0.053 0.000 1.003 169 E CA -0.911 55.493 56.400 0.007 0.000 0.801 169 E CB 2.079 31.782 29.700 0.006 0.000 1.313 169 E HN 0.047 nan 8.360 nan 0.000 0.459 170 I N 1.461 122.065 120.570 0.057 0.000 2.355 170 I HA 0.323 4.493 4.170 -0.000 0.000 0.288 170 I C -0.271 175.898 176.117 0.086 0.000 0.999 170 I CA -0.361 61.031 61.300 0.154 0.000 1.163 170 I CB 1.319 39.397 38.000 0.130 0.000 1.316 170 I HN 0.335 nan 8.210 nan 0.000 0.454 171 R N 5.359 125.908 120.500 0.083 0.000 2.294 171 R HA 0.784 5.124 4.340 -0.000 0.000 0.319 171 R C -0.984 175.344 176.300 0.047 0.000 0.984 171 R CA -0.811 55.312 56.100 0.038 0.000 0.861 171 R CB 2.275 32.585 30.300 0.017 0.000 1.104 171 R HN 0.439 nan 8.270 nan 0.000 0.451 172 V N 3.434 123.367 119.914 0.032 0.000 2.808 172 V HA 0.506 4.626 4.120 -0.000 0.000 0.308 172 V C -2.574 173.545 176.094 0.041 0.000 1.099 172 V CA -2.614 59.717 62.300 0.051 0.000 0.920 172 V CB 2.504 34.356 31.823 0.048 0.000 1.014 172 V HN 0.621 nan 8.190 nan 0.000 0.425 173 P HA 0.230 nan 4.420 nan 0.000 0.267 173 P C -0.108 177.248 177.300 0.094 0.000 1.205 173 P CA 0.277 63.415 63.100 0.064 0.000 0.765 173 P CB 1.019 32.762 31.700 0.071 0.000 0.828 174 A N 4.795 127.646 122.820 0.051 0.000 2.498 174 A HA 0.197 4.517 4.320 -0.000 0.000 0.239 174 A C 0.198 177.897 177.584 0.192 0.000 1.068 174 A CA -0.163 51.902 52.037 0.047 0.000 0.766 174 A CB -0.591 18.412 19.000 0.005 0.000 1.003 174 A HN 0.363 nan 8.150 nan 0.000 0.497 175 F N 1.083 121.009 119.950 -0.040 0.000 2.578 175 F HA 0.299 4.826 4.527 -0.000 0.000 0.376 175 F C 1.221 177.004 175.800 -0.028 0.000 1.085 175 F CA -0.078 57.904 58.000 -0.030 0.000 1.260 175 F CB -0.129 38.857 39.000 -0.022 0.000 1.095 175 F HN 0.701 nan 8.300 nan 0.000 0.573 176 A N 3.035 125.918 122.820 0.104 0.000 2.407 176 A HA 0.485 4.805 4.320 -0.000 0.000 0.248 176 A C 0.374 177.990 177.584 0.053 0.000 1.082 176 A CA -0.118 51.941 52.037 0.036 0.000 0.785 176 A CB -0.208 18.771 19.000 -0.035 0.000 1.020 176 A HN 0.917 nan 8.150 nan 0.000 0.489 177 Q N 0.520 120.345 119.800 0.041 0.000 2.308 177 Q HA 0.412 4.752 4.340 -0.000 0.000 0.313 177 Q C 1.323 177.336 176.000 0.021 0.000 1.075 177 Q CA 1.014 56.841 55.803 0.041 0.000 0.995 177 Q CB -0.680 28.070 28.738 0.021 0.000 1.107 177 Q HN 2.766 nan 8.270 nan 0.000 0.380 178 G N 1.761 110.583 108.800 0.035 0.000 2.157 178 G HA2 -0.179 3.781 3.960 -0.000 0.000 0.239 178 G HA3 -0.179 3.781 3.960 -0.000 0.000 0.239 178 G C 0.498 175.390 174.900 -0.013 0.000 0.982 178 G CA 0.203 45.300 45.100 -0.005 0.000 0.650 178 G HN 1.269 nan 8.290 nan 0.000 0.527 179 T N 1.413 115.986 114.554 0.032 0.000 2.888 179 T HA 0.507 4.857 4.350 -0.000 0.000 0.301 179 T C 1.003 175.752 174.700 0.082 0.000 1.001 179 T CA 0.662 62.749 62.100 -0.021 0.000 1.147 179 T CB 1.428 70.184 68.868 -0.186 0.000 0.931 179 T HN 1.006 nan 8.240 nan 0.000 0.541 180 G N 3.085 111.880 108.800 -0.010 0.000 2.425 180 G HA2 0.665 4.625 3.960 -0.000 0.000 0.302 180 G HA3 0.665 4.625 3.960 -0.000 0.000 0.302 180 G C -0.838 174.103 174.900 0.068 0.000 1.159 180 G CA -0.863 44.198 45.100 -0.065 0.000 0.865 180 G HN 0.798 nan 8.290 nan 0.000 0.515 181 W N -1.283 120.019 121.300 0.002 0.000 2.959 181 W HA 0.742 5.402 4.660 -0.000 0.000 0.358 181 W C -0.773 175.805 176.519 0.099 0.000 1.228 181 W CA -1.121 56.259 57.345 0.059 0.000 1.183 181 W CB 1.144 30.705 29.460 0.167 0.000 1.467 181 W HN 1.412 nan 8.180 nan 0.000 0.578 182 A N 0.937 124.021 122.820 0.439 0.000 2.581 182 A HA 0.567 4.887 4.320 -0.000 0.000 0.294 182 A C -2.961 174.871 177.584 0.414 0.000 1.035 182 A CA -0.629 51.597 52.037 0.315 0.000 0.684 182 A CB 1.452 20.499 19.000 0.077 0.000 1.282 182 A HN 1.019 nan 8.150 nan 0.000 0.417 183 Y N 1.605 122.029 120.300 0.206 0.000 2.373 183 Y HA 0.508 5.058 4.550 -0.000 0.000 0.327 183 Y C -0.759 175.196 175.900 0.090 0.000 1.036 183 Y CA -0.798 57.386 58.100 0.140 0.000 1.265 183 Y CB 1.359 39.901 38.460 0.136 0.000 1.108 183 Y HN 0.629 nan 8.280 nan 0.000 0.471 184 E N 5.314 125.342 120.200 -0.287 0.000 2.115 184 E HA 0.221 4.571 4.350 -0.000 0.000 0.282 184 E C -0.918 175.394 176.600 -0.481 0.000 0.987 184 E CA -0.494 55.743 56.400 -0.271 0.000 0.797 184 E CB 1.653 31.273 29.700 -0.133 0.000 1.086 184 E HN 0.556 nan 8.360 nan 0.000 0.397 185 K N 4.631 124.797 120.400 -0.389 0.000 2.450 185 K HA 0.301 4.621 4.320 -0.000 0.000 0.257 185 K C -0.796 175.722 176.600 -0.138 0.000 0.953 185 K CA -0.563 55.529 56.287 -0.325 0.000 0.844 185 K CB 1.005 33.324 32.500 -0.303 0.000 1.103 185 K HN 0.413 nan 8.250 nan 0.000 0.429 186 L N 6.180 127.340 121.223 -0.105 0.000 2.281 186 L HA 0.335 4.675 4.340 -0.000 0.000 0.285 186 L C -0.837 176.032 176.870 -0.003 0.000 1.074 186 L CA -0.020 54.792 54.840 -0.047 0.000 0.817 186 L CB 0.339 42.358 42.059 -0.066 0.000 1.168 186 L HN 0.754 nan 8.230 nan 0.000 0.434 187 K N 3.112 123.526 120.400 0.022 0.000 2.502 187 K HA 0.451 4.771 4.320 -0.000 0.000 0.257 187 K C -0.049 176.587 176.600 0.060 0.000 0.938 187 K CA -0.977 55.340 56.287 0.050 0.000 0.819 187 K CB 1.918 34.436 32.500 0.031 0.000 1.333 187 K HN 0.341 nan 8.250 nan 0.000 0.434 188 R N 0.652 121.200 120.500 0.079 0.000 2.096 188 R HA -0.080 4.260 4.340 -0.000 0.000 0.235 188 R C 0.107 176.438 176.300 0.052 0.000 1.127 188 R CA 1.733 57.876 56.100 0.072 0.000 0.968 188 R CB -0.225 30.125 30.300 0.082 0.000 0.861 188 R HN 0.762 nan 8.270 nan 0.000 0.440 189 K N -2.395 118.032 120.400 0.045 0.000 2.578 189 K HA 0.243 4.563 4.320 -0.000 0.000 0.287 189 K C -1.053 175.554 176.600 0.012 0.000 1.010 189 K CA -0.874 55.430 56.287 0.029 0.000 0.889 189 K CB 1.174 33.693 32.500 0.031 0.000 1.514 189 K HN -0.244 nan 8.250 nan 0.000 0.424 190 T N -0.212 114.344 114.554 0.002 0.000 2.888 190 T HA 0.346 4.696 4.350 -0.000 0.000 0.301 190 T C 1.095 175.773 174.700 -0.036 0.000 1.001 190 T CA 1.842 63.933 62.100 -0.015 0.000 1.147 190 T CB -0.491 68.371 68.868 -0.010 0.000 0.931 190 T HN 1.090 nan 8.240 nan 0.000 0.541 191 G N 3.701 112.456 108.800 -0.075 0.000 2.141 191 G HA2 -0.183 3.777 3.960 -0.000 0.000 0.242 191 G HA3 -0.183 3.777 3.960 -0.000 0.000 0.242 191 G C -0.156 174.617 174.900 -0.212 0.000 0.982 191 G CA 0.218 45.235 45.100 -0.138 0.000 0.662 191 G HN 0.897 nan 8.290 nan 0.000 0.527 192 D N -0.993 119.322 120.400 -0.142 0.000 2.340 192 D HA 0.549 5.189 4.640 -0.000 0.000 0.243 192 D C 0.537 176.786 176.300 -0.085 0.000 0.988 192 D CA -0.855 53.104 54.000 -0.068 0.000 0.959 192 D CB 0.643 41.496 40.800 0.087 0.000 1.226 192 D HN 0.130 nan 8.370 nan 0.000 0.509 193 W N 1.148 122.486 121.300 0.064 0.000 2.170 193 W HA 0.459 5.119 4.660 -0.000 0.000 0.336 193 W C 0.475 177.025 176.519 0.051 0.000 1.283 193 W CA -0.906 56.478 57.345 0.066 0.000 1.224 193 W CB 0.598 30.103 29.460 0.075 0.000 1.132 193 W HN 0.379 nan 8.180 nan 0.000 0.571 194 A N 1.762 124.732 122.820 0.249 0.000 2.498 194 A HA 0.167 4.487 4.320 -0.000 0.000 0.239 194 A C 1.076 178.733 177.584 0.123 0.000 1.068 194 A CA 0.366 52.483 52.037 0.134 0.000 0.766 194 A CB 0.339 19.390 19.000 0.086 0.000 1.003 194 A HN 0.681 nan 8.150 nan 0.000 0.497 195 T N 0.817 115.415 114.554 0.072 0.000 2.942 195 T HA 0.380 4.730 4.350 -0.000 0.000 0.265 195 T C 0.672 175.366 174.700 -0.010 0.000 1.062 195 T CA 1.560 63.693 62.100 0.054 0.000 1.139 195 T CB -0.123 68.784 68.868 0.064 0.000 0.883 195 T HN 1.427 nan 8.240 nan 0.000 0.468 196 A N -0.282 122.515 122.820 -0.038 0.000 2.582 196 A HA 0.684 5.004 4.320 -0.000 0.000 0.297 196 A C -0.546 176.987 177.584 -0.084 0.000 1.059 196 A CA -0.301 51.696 52.037 -0.066 0.000 0.705 196 A CB 1.073 19.997 19.000 -0.127 0.000 1.279 196 A HN 0.364 nan 8.150 nan 0.000 0.404 197 G N -1.010 107.746 108.800 -0.074 0.000 2.704 197 G HA2 0.659 4.619 3.960 -0.000 0.000 0.293 197 G HA3 0.659 4.619 3.960 -0.000 0.000 0.293 197 G C -1.375 173.475 174.900 -0.082 0.000 1.421 197 G CA 0.050 45.049 45.100 -0.168 0.000 0.870 197 G HN 2.006 nan 8.290 nan 0.000 0.492 198 C N 1.022 120.238 119.300 -0.140 0.000 2.516 198 C HA 0.848 5.308 4.460 -0.000 0.000 0.338 198 C C 0.205 175.307 174.990 0.186 0.000 1.132 198 C CA 0.057 59.099 59.018 0.040 0.000 1.310 198 C CB 0.076 27.822 27.740 0.011 0.000 1.898 198 C HN 1.303 nan 8.230 nan 0.000 0.452 199 A N 5.009 128.032 122.820 0.338 0.000 2.305 199 A HA 0.851 5.171 4.320 -0.000 0.000 0.322 199 A C -0.916 176.809 177.584 0.234 0.000 1.187 199 A CA -0.354 51.926 52.037 0.405 0.000 0.825 199 A CB 1.070 20.253 19.000 0.306 0.000 1.164 199 A HN 1.113 nan 8.150 nan 0.000 0.498 200 V N 2.618 122.674 119.914 0.238 0.000 2.760 200 V HA 0.548 4.668 4.120 -0.000 0.000 0.309 200 V C -0.855 175.353 176.094 0.190 0.000 1.077 200 V CA -0.434 61.968 62.300 0.171 0.000 0.910 200 V CB 2.136 34.041 31.823 0.136 0.000 1.008 200 V HN 0.727 nan 8.190 nan 0.000 0.424 201 V N 5.835 125.820 119.914 0.119 0.000 2.577 201 V HA 0.710 4.830 4.120 -0.000 0.000 0.303 201 V C -0.381 175.747 176.094 0.057 0.000 1.042 201 V CA -0.411 61.931 62.300 0.070 0.000 0.872 201 V CB 1.675 33.506 31.823 0.013 0.000 0.998 201 V HN 0.968 nan 8.190 nan 0.000 0.423 202 M N 3.829 123.469 119.600 0.066 0.000 2.520 202 M HA 0.786 5.266 4.480 -0.000 0.000 0.283 202 M C -1.482 174.879 176.300 0.102 0.000 1.237 202 M CA -0.797 54.568 55.300 0.108 0.000 0.885 202 M CB 2.889 35.533 32.600 0.075 0.000 1.727 202 M HN 0.420 nan 8.290 nan 0.000 0.468 203 R N 1.396 121.989 120.500 0.155 0.000 2.803 203 R HA 0.643 4.983 4.340 -0.000 0.000 0.276 203 R C -1.373 174.975 176.300 0.080 0.000 0.978 203 R CA -0.966 55.177 56.100 0.072 0.000 0.939 203 R CB 2.840 33.178 30.300 0.065 0.000 1.179 203 R HN 0.772 nan 8.270 nan 0.000 0.472 204 K N 0.315 120.712 120.400 -0.005 0.000 2.267 204 K HA 0.429 4.749 4.320 -0.000 0.000 0.246 204 K C -1.331 175.279 176.600 0.016 0.000 0.954 204 K CA -0.440 55.851 56.287 0.006 0.000 0.824 204 K CB 2.041 34.362 32.500 -0.298 0.000 1.167 204 K HN 0.454 nan 8.250 nan 0.000 0.431 205 S N 2.343 118.090 115.700 0.079 0.000 2.571 205 S HA 0.501 4.971 4.470 -0.000 0.000 0.238 205 S C 0.042 174.696 174.600 0.090 0.000 1.153 205 S CA 0.428 58.664 58.200 0.061 0.000 1.141 205 S CB 0.149 63.388 63.200 0.065 0.000 1.133 205 S HN 1.181 nan 8.310 nan 0.000 0.464 206 G N 4.047 112.886 108.800 0.064 0.000 2.536 206 G HA2 -0.308 3.652 3.960 -0.000 0.000 0.280 206 G HA3 -0.308 3.652 3.960 -0.000 0.000 0.280 206 G C 0.565 175.567 174.900 0.170 0.000 1.152 206 G CA 0.491 45.643 45.100 0.087 0.000 0.970 206 G HN 1.706 nan 8.290 nan 0.000 0.549 207 N N 0.537 119.360 118.700 0.205 0.000 2.238 207 N HA 0.574 5.314 4.740 -0.000 0.000 0.222 207 N C 0.876 176.578 175.510 0.320 0.000 1.133 207 N CA 1.962 55.201 53.050 0.315 0.000 0.854 207 N CB 0.342 nan 38.487 nan 0.000 1.041 207 N HN 1.701 nan 8.380 nan 0.000 0.510 208 T N -3.578 111.154 114.554 0.298 0.000 2.930 208 T HA 0.608 4.958 4.350 -0.000 0.000 0.290 208 T C -0.481 174.397 174.700 0.298 0.000 1.052 208 T CA -0.588 61.644 62.100 0.219 0.000 1.017 208 T CB 1.282 70.225 68.868 0.126 0.000 1.137 208 T HN -0.012 nan 8.240 nan 0.000 0.511 209 V N 3.277 123.324 119.914 0.222 0.000 2.427 209 V HA 0.281 4.401 4.120 -0.000 0.000 0.268 209 V C 1.495 177.683 176.094 0.157 0.000 1.046 209 V CA 0.249 62.689 62.300 0.234 0.000 0.970 209 V CB 0.581 32.513 31.823 0.181 0.000 1.001 209 V HN 1.151 nan 8.190 nan 0.000 0.476 210 S N 3.033 118.828 115.700 0.158 0.000 2.503 210 S HA 0.126 4.596 4.470 -0.000 0.000 0.215 210 S C 0.370 175.069 174.600 0.166 0.000 1.003 210 S CA 0.112 58.390 58.200 0.129 0.000 0.910 210 S CB -0.089 63.174 63.200 0.104 0.000 0.790 210 S HN 0.894 nan 8.310 nan 0.000 0.514 211 H N -0.871 118.228 119.070 0.048 0.000 3.029 211 H HA 0.711 5.267 4.556 -0.000 0.000 0.358 211 H C -1.904 173.446 175.328 0.037 0.000 1.129 211 H CA -0.785 55.281 56.048 0.030 0.000 1.230 211 H CB 1.513 31.279 29.762 0.006 0.000 1.827 211 H HN 0.189 nan 8.280 nan 0.000 0.530 212 I N 3.924 124.169 120.570 -0.541 0.000 2.680 212 I HA 0.517 4.687 4.170 -0.000 0.000 0.291 212 I C -1.906 174.010 176.117 -0.335 0.000 1.244 212 I CA -0.374 60.728 61.300 -0.330 0.000 1.042 212 I CB 1.513 39.460 38.000 -0.088 0.000 1.277 212 I HN 0.566 nan 8.210 nan 0.000 0.423 213 R N 7.398 127.779 120.500 -0.199 0.000 2.502 213 R HA 0.671 5.011 4.340 -0.000 0.000 0.300 213 R C -1.522 174.782 176.300 0.006 0.000 0.984 213 R CA -0.655 55.398 56.100 -0.079 0.000 0.882 213 R CB 1.507 31.796 30.300 -0.019 0.000 1.180 213 R HN 0.604 nan 8.270 nan 0.000 0.444 214 I N 1.864 122.447 120.570 0.022 0.000 2.466 214 I HA 0.662 4.832 4.170 -0.000 0.000 0.289 214 I C -0.278 175.876 176.117 0.062 0.000 1.026 214 I CA -0.881 60.450 61.300 0.051 0.000 1.078 214 I CB 2.183 40.205 38.000 0.038 0.000 1.249 214 I HN 0.524 nan 8.210 nan 0.000 0.429 215 A N 7.334 130.207 122.820 0.088 0.000 2.435 215 A HA 0.911 5.231 4.320 -0.000 0.000 0.304 215 A C -1.182 176.461 177.584 0.097 0.000 1.064 215 A CA -0.539 51.552 52.037 0.089 0.000 0.727 215 A CB 1.539 20.600 19.000 0.102 0.000 1.284 215 A HN 0.661 nan 8.150 nan 0.000 0.415 216 L N 1.406 122.670 121.223 0.069 0.000 2.341 216 L HA 0.562 4.902 4.340 -0.000 0.000 0.278 216 L C -0.228 176.674 176.870 0.052 0.000 1.005 216 L CA -0.538 54.335 54.840 0.056 0.000 0.818 216 L CB 2.162 44.236 42.059 0.025 0.000 1.259 216 L HN 0.676 nan 8.230 nan 0.000 0.418 217 T N 1.506 116.105 114.554 0.074 0.000 2.795 217 T HA 0.189 4.539 4.350 -0.000 0.000 0.282 217 T C 0.575 175.300 174.700 0.041 0.000 0.980 217 T CA -0.235 61.912 62.100 0.078 0.000 1.012 217 T CB 0.853 69.829 68.868 0.180 0.000 0.936 217 T HN 0.660 nan 8.240 nan 0.000 0.457 218 N N 1.289 120.005 118.700 0.027 0.000 2.708 218 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 218 N C 0.395 175.899 175.510 -0.009 0.000 1.097 218 N CA 1.093 54.150 53.050 0.011 0.000 0.710 218 N CB -1.141 37.376 38.487 0.050 0.000 1.032 218 N HN 0.603 nan 8.380 nan 0.000 0.551 219 V N -4.109 115.795 119.914 -0.017 0.000 3.159 219 V HA 0.890 5.010 4.120 -0.000 0.000 0.333 219 V C 0.465 176.543 176.094 -0.025 0.000 1.424 219 V CA 0.417 62.703 62.300 -0.023 0.000 1.125 219 V CB 0.363 32.170 31.823 -0.026 0.000 1.075 219 V HN 0.526 nan 8.190 nan 0.000 0.482 220 A N -0.070 122.730 122.820 -0.033 0.000 2.540 220 A HA 0.782 5.102 4.320 -0.000 0.000 0.291 220 A C -2.819 174.731 177.584 -0.057 0.000 1.083 220 A CA -0.519 51.496 52.037 -0.036 0.000 0.650 220 A CB 0.273 19.259 19.000 -0.023 0.000 1.292 220 A HN 0.003 nan 8.150 nan 0.000 0.435 221 P HA 0.022 nan 4.420 nan 0.000 0.228 221 P C 0.455 177.697 177.300 -0.096 0.000 1.151 221 P CA 2.188 65.232 63.100 -0.094 0.000 0.770 221 P CB 0.032 31.684 31.700 -0.079 0.000 0.786 222 T N -5.653 108.866 114.554 -0.059 0.000 2.816 222 T HA 0.716 5.066 4.350 -0.000 0.000 0.299 222 T C -0.705 173.957 174.700 -0.064 0.000 1.230 222 T CA -1.075 60.996 62.100 -0.048 0.000 1.007 222 T CB 1.420 70.313 68.868 0.041 0.000 1.289 222 T HN -0.085 nan 8.240 nan 0.000 0.508 223 A N 1.108 123.842 122.820 -0.143 0.000 2.445 223 A HA 0.683 5.003 4.320 -0.000 0.000 0.242 223 A C -0.209 177.362 177.584 -0.022 0.000 1.075 223 A CA -0.520 51.438 52.037 -0.132 0.000 0.777 223 A CB -0.359 18.455 19.000 -0.309 0.000 1.013 223 A HN 0.820 nan 8.150 nan 0.000 0.493 224 L N 1.671 122.901 121.223 0.011 0.000 2.386 224 L HA 0.544 4.884 4.340 -0.000 0.000 0.271 224 L C 0.379 177.282 176.870 0.055 0.000 0.993 224 L CA -0.662 54.204 54.840 0.043 0.000 0.819 224 L CB 1.881 43.956 42.059 0.027 0.000 1.294 224 L HN 0.896 nan 8.230 nan 0.000 0.414 225 R N 1.871 122.412 120.500 0.068 0.000 2.410 225 R HA 0.664 5.004 4.340 -0.000 0.000 0.288 225 R C -0.466 175.858 176.300 0.041 0.000 1.051 225 R CA -0.321 55.816 56.100 0.061 0.000 1.021 225 R CB 1.433 31.772 30.300 0.065 0.000 1.032 225 R HN 0.763 nan 8.270 nan 0.000 0.481 226 A N 4.350 127.190 122.820 0.033 0.000 2.801 226 A HA 0.199 4.519 4.320 -0.000 0.000 0.344 226 A C 0.431 178.023 177.584 0.014 0.000 1.322 226 A CA -0.596 51.454 52.037 0.021 0.000 0.913 226 A CB 0.371 19.383 19.000 0.019 0.000 1.140 226 A HN 1.026 nan 8.150 nan 0.000 0.487 227 E N 1.303 121.512 120.200 0.014 0.000 2.077 227 E HA -0.192 4.158 4.350 -0.000 0.000 0.193 227 E C 2.210 178.812 176.600 0.003 0.000 0.989 227 E CA 1.281 57.685 56.400 0.008 0.000 0.800 227 E CB 0.016 29.723 29.700 0.011 0.000 0.746 227 E HN 0.805 nan 8.360 nan 0.000 0.452 228 A N 1.459 124.281 122.820 0.003 0.000 1.972 228 A HA -0.108 4.212 4.320 -0.000 0.000 0.219 228 A C 2.354 179.936 177.584 -0.005 0.000 1.169 228 A CA 1.630 53.666 52.037 -0.001 0.000 0.635 228 A CB -0.465 18.533 19.000 -0.002 0.000 0.810 228 A HN 0.288 nan 8.150 nan 0.000 0.446 229 A N -0.239 122.580 122.820 -0.002 0.000 1.930 229 A HA -0.126 4.194 4.320 -0.000 0.000 0.217 229 A C 1.903 179.485 177.584 -0.002 0.000 1.175 229 A CA 1.520 53.555 52.037 -0.004 0.000 0.627 229 A CB -0.439 18.563 19.000 0.002 0.000 0.815 229 A HN 0.625 nan 8.150 nan 0.000 0.443 230 E N -0.193 120.006 120.200 -0.002 0.000 2.077 230 E HA -0.099 4.251 4.350 -0.000 0.000 0.193 230 E C 2.200 178.796 176.600 -0.006 0.000 0.989 230 E CA 0.921 57.316 56.400 -0.008 0.000 0.800 230 E CB -0.271 29.417 29.700 -0.020 0.000 0.746 230 E HN 0.606 nan 8.360 nan 0.000 0.452 231 A N 1.143 123.959 122.820 -0.006 0.000 2.125 231 A HA -0.029 4.291 4.320 -0.000 0.000 0.219 231 A C 2.238 179.817 177.584 -0.008 0.000 1.156 231 A CA 1.311 53.345 52.037 -0.005 0.000 0.671 231 A CB -0.356 18.642 19.000 -0.003 0.000 0.794 231 A HN 0.271 nan 8.150 nan 0.000 0.459 232 A N -1.131 121.681 122.820 -0.013 0.000 2.167 232 A HA 0.313 4.633 4.320 -0.000 0.000 0.214 232 A C 1.834 179.402 177.584 -0.027 0.000 1.151 232 A CA 1.102 53.124 52.037 -0.025 0.000 0.735 232 A CB -0.231 18.750 19.000 -0.032 0.000 0.802 232 A HN 0.468 nan 8.150 nan 0.000 0.467 233 L N -1.649 119.569 121.223 -0.008 0.000 2.624 233 L HA 0.300 4.639 4.340 -0.000 0.000 0.222 233 L C 0.657 177.543 176.870 0.027 0.000 1.046 233 L CA -0.227 54.619 54.840 0.010 0.000 0.872 233 L CB -0.115 41.974 42.059 0.049 0.000 1.190 233 L HN 0.162 nan 8.230 nan 0.000 0.487 234 L N 2.281 123.517 121.223 0.022 0.000 2.667 234 L HA -0.051 4.289 4.340 -0.000 0.000 0.278 234 L C 1.163 178.053 176.870 0.033 0.000 1.217 234 L CA 1.242 56.100 54.840 0.030 0.000 0.935 234 L CB 0.109 42.178 42.059 0.017 0.000 1.193 234 L HN 0.589 nan 8.230 nan 0.000 0.493 235 G N 3.231 112.061 108.800 0.050 0.000 2.155 235 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.257 235 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.257 235 G C 0.223 175.145 174.900 0.037 0.000 0.983 235 G CA 0.389 45.517 45.100 0.047 0.000 0.676 235 G HN 0.597 nan 8.290 nan 0.000 0.528 236 K N -0.066 120.354 120.400 0.033 0.000 2.281 236 K HA 0.776 5.096 4.320 -0.000 0.000 0.242 236 K C 0.549 177.156 176.600 0.011 0.000 0.971 236 K CA -0.315 55.978 56.287 0.010 0.000 0.834 236 K CB 1.810 34.300 32.500 -0.016 0.000 1.181 236 K HN 0.494 nan 8.250 nan 0.000 0.435 237 A N 1.351 124.164 122.820 -0.012 0.000 2.462 237 A HA 0.123 4.443 4.320 -0.000 0.000 0.243 237 A C -0.657 176.859 177.584 -0.113 0.000 1.076 237 A CA -0.026 51.997 52.037 -0.025 0.000 0.773 237 A CB -0.193 18.791 19.000 -0.026 0.000 1.010 237 A HN 0.656 nan 8.150 nan 0.000 0.493 238 F N 3.527 123.226 119.950 -0.418 0.000 2.494 238 F HA 0.395 4.922 4.527 -0.000 0.000 0.351 238 F C 0.942 176.454 175.800 -0.481 0.000 1.205 238 F CA 0.631 58.225 58.000 -0.676 0.000 1.125 238 F CB 0.112 38.107 39.000 -1.675 0.000 1.268 238 F HN 0.645 nan 8.300 nan 0.000 0.593 239 T N 1.764 115.913 114.554 -0.675 0.000 2.916 239 T HA 0.264 4.614 4.350 -0.000 0.000 0.292 239 T C 1.026 175.389 174.700 -0.561 0.000 1.064 239 T CA -0.948 60.855 62.100 -0.495 0.000 1.011 239 T CB 1.876 70.582 68.868 -0.269 0.000 1.152 239 T HN 0.575 nan 8.240 nan 0.000 0.510 240 K N 0.407 120.584 120.400 -0.373 0.000 2.074 240 K HA -0.222 4.098 4.320 -0.000 0.000 0.209 240 K C 1.562 178.013 176.600 -0.247 0.000 1.048 240 K CA 2.084 58.196 56.287 -0.292 0.000 0.926 240 K CB -0.244 32.151 32.500 -0.176 0.000 0.713 240 K HN 0.667 nan 8.250 nan 0.000 0.444 241 E N 0.481 120.558 120.200 -0.206 0.000 2.077 241 E HA -0.138 4.212 4.350 -0.000 0.000 0.193 241 E C 1.873 178.371 176.600 -0.171 0.000 0.989 241 E CA 1.474 57.780 56.400 -0.157 0.000 0.800 241 E CB -0.295 29.332 29.700 -0.123 0.000 0.746 241 E HN 0.477 nan 8.360 nan 0.000 0.452 242 A N 0.443 123.128 122.820 -0.226 0.000 1.898 242 A HA -0.130 4.190 4.320 -0.000 0.000 0.216 242 A C 2.464 179.916 177.584 -0.220 0.000 1.181 242 A CA 1.315 53.225 52.037 -0.212 0.000 0.620 242 A CB -0.671 18.182 19.000 -0.246 0.000 0.819 242 A HN 0.149 nan 8.150 nan 0.000 0.442 243 V N -0.111 119.606 119.914 -0.327 0.000 2.343 243 V HA -0.282 3.838 4.120 -0.000 0.000 0.247 243 V C 2.738 178.744 176.094 -0.146 0.000 1.051 243 V CA 2.353 64.496 62.300 -0.261 0.000 1.036 243 V CB -0.761 30.849 31.823 -0.355 0.000 0.654 243 V HN 0.691 nan 8.190 nan 0.000 0.451 244 Q N 0.531 120.245 119.800 -0.144 0.000 2.079 244 Q HA -0.102 4.238 4.340 -0.000 0.000 0.200 244 Q C 2.142 178.097 176.000 -0.076 0.000 0.974 244 Q CA 2.055 57.801 55.803 -0.095 0.000 0.840 244 Q CB -0.608 28.076 28.738 -0.091 0.000 0.898 244 Q HN 0.589 nan 8.270 nan 0.000 0.430 245 A N 0.248 123.018 122.820 -0.084 0.000 1.902 245 A HA -0.080 4.240 4.320 -0.000 0.000 0.217 245 A C 2.283 179.837 177.584 -0.050 0.000 1.181 245 A CA 1.928 53.927 52.037 -0.063 0.000 0.623 245 A CB -1.179 17.780 19.000 -0.067 0.000 0.818 245 A HN 0.512 nan 8.150 nan 0.000 0.443 246 A N -0.157 122.631 122.820 -0.054 0.000 1.902 246 A HA 0.167 4.487 4.320 -0.000 0.000 0.217 246 A C 2.523 180.092 177.584 -0.026 0.000 1.181 246 A CA 2.106 54.124 52.037 -0.033 0.000 0.623 246 A CB -1.063 17.923 19.000 -0.024 0.000 0.818 246 A HN 1.072 nan 8.150 nan 0.000 0.443 247 A N 0.157 122.956 122.820 -0.034 0.000 1.883 247 A HA -0.215 4.105 4.320 -0.000 0.000 0.217 247 A C 1.772 179.339 177.584 -0.028 0.000 1.186 247 A CA 2.005 54.025 52.037 -0.030 0.000 0.624 247 A CB -0.658 18.320 19.000 -0.037 0.000 0.822 247 A HN 0.461 nan 8.150 nan 0.000 0.444 248 D N -0.018 120.363 120.400 -0.031 0.000 2.144 248 D HA -0.034 4.606 4.640 -0.000 0.000 0.199 248 D C 2.182 178.469 176.300 -0.021 0.000 0.984 248 D CA 1.496 55.480 54.000 -0.027 0.000 0.834 248 D CB -0.431 40.351 40.800 -0.029 0.000 0.955 248 D HN 0.437 nan 8.370 nan 0.000 0.465 249 A N 0.786 123.594 122.820 -0.020 0.000 1.969 249 A HA 0.031 4.351 4.320 -0.000 0.000 0.218 249 A C 2.263 179.841 177.584 -0.010 0.000 1.169 249 A CA 1.896 53.924 52.037 -0.015 0.000 0.635 249 A CB -0.485 18.507 19.000 -0.014 0.000 0.810 249 A HN 0.231 nan 8.150 nan 0.000 0.445 250 A N -0.094 122.720 122.820 -0.011 0.000 1.897 250 A HA 0.012 4.332 4.320 -0.000 0.000 0.215 250 A C 2.080 179.657 177.584 -0.011 0.000 1.181 250 A CA 1.276 53.309 52.037 -0.007 0.000 0.620 250 A CB -0.544 18.453 19.000 -0.006 0.000 0.821 250 A HN 0.447 nan 8.150 nan 0.000 0.443 251 I N -0.014 120.546 120.570 -0.017 0.000 2.264 251 I HA -0.324 3.846 4.170 -0.000 0.000 0.248 251 I C 2.893 179.001 176.117 -0.015 0.000 1.111 251 I CA 1.050 62.338 61.300 -0.020 0.000 1.382 251 I CB -0.219 37.767 38.000 -0.022 0.000 1.060 251 I HN 0.380 nan 8.210 nan 0.000 0.418 252 A N 1.045 123.857 122.820 -0.013 0.000 2.019 252 A HA -0.169 4.151 4.320 -0.000 0.000 0.219 252 A C 2.133 179.712 177.584 -0.007 0.000 1.164 252 A CA 1.673 53.704 52.037 -0.010 0.000 0.644 252 A CB -0.797 18.198 19.000 -0.009 0.000 0.805 252 A HN 0.670 nan 8.150 nan 0.000 0.449 253 I N -3.826 116.740 120.570 -0.006 0.000 3.883 253 I HA 0.223 4.393 4.170 -0.000 0.000 0.326 253 I C 0.096 176.210 176.117 -0.005 0.000 1.283 253 I CA -0.738 60.560 61.300 -0.003 0.000 1.161 253 I CB -0.607 37.394 38.000 0.002 0.000 1.012 253 I HN 0.037 nan 8.210 nan 0.000 0.421 254 C N 2.779 122.073 119.300 -0.010 0.000 2.644 254 C HA 0.228 4.688 4.460 -0.000 0.000 0.417 254 C C 0.711 175.693 174.990 -0.013 0.000 1.304 254 C CA 0.033 59.043 59.018 -0.013 0.000 2.035 254 C CB -0.368 27.360 27.740 -0.019 0.000 2.673 254 C HN 0.550 nan 8.230 nan 0.000 0.602 255 E N 1.646 121.837 120.200 -0.016 0.000 3.832 255 E HA 0.184 4.534 4.350 -0.000 0.000 0.250 255 E C -2.768 173.819 176.600 -0.022 0.000 1.215 255 E CA -1.144 55.246 56.400 -0.017 0.000 1.179 255 E CB 0.349 30.038 29.700 -0.018 0.000 1.270 255 E HN 0.491 nan 8.360 nan 0.000 0.405 256 P HA 0.093 nan 4.420 nan 0.000 0.271 256 P C -0.590 176.699 177.300 -0.018 0.000 1.218 256 P CA -0.149 62.940 63.100 -0.019 0.000 0.780 256 P CB 0.823 32.516 31.700 -0.013 0.000 0.901 257 A N 1.665 124.470 122.820 -0.024 0.000 2.309 257 A HA 0.309 4.629 4.320 -0.000 0.000 0.298 257 A C 0.094 177.673 177.584 -0.009 0.000 1.165 257 A CA -0.552 51.469 52.037 -0.026 0.000 0.821 257 A CB -0.022 18.950 19.000 -0.047 0.000 1.102 257 A HN 0.597 nan 8.150 nan 0.000 0.500 258 E N 2.001 122.198 120.200 -0.004 0.000 2.223 258 E HA 0.397 4.747 4.350 -0.000 0.000 0.282 258 E C -0.652 175.952 176.600 0.006 0.000 1.046 258 E CA -0.315 56.091 56.400 0.009 0.000 0.857 258 E CB 0.492 30.198 29.700 0.009 0.000 1.055 258 E HN 0.754 nan 8.360 nan 0.000 0.409 259 D N 2.628 123.039 120.400 0.018 0.000 3.236 259 D HA 0.057 4.697 4.640 -0.000 0.000 0.325 259 D C 0.670 176.988 176.300 0.030 0.000 1.352 259 D CA -0.698 53.312 54.000 0.016 0.000 0.979 259 D CB -0.015 40.789 40.800 0.007 0.000 1.410 259 D HN 0.401 nan 8.370 nan 0.000 0.588 260 L N -0.880 120.363 121.223 0.033 0.000 2.551 260 L HA 0.144 4.484 4.340 -0.000 0.000 0.228 260 L C 2.204 179.108 176.870 0.057 0.000 1.153 260 L CA 0.563 55.427 54.840 0.039 0.000 0.851 260 L CB -0.322 41.761 42.059 0.040 0.000 0.959 260 L HN 0.240 nan 8.230 nan 0.000 0.451 261 R N -0.131 120.414 120.500 0.076 0.000 2.297 261 R HA 0.189 4.529 4.340 -0.000 0.000 0.197 261 R C 0.492 176.890 176.300 0.164 0.000 0.943 261 R CA 0.454 56.623 56.100 0.115 0.000 1.038 261 R CB 0.427 30.797 30.300 0.118 0.000 0.957 261 R HN 0.383 nan 8.270 nan 0.000 0.484 262 G N 0.761 109.635 108.800 0.122 0.000 2.351 262 G HA2 -0.117 3.843 3.960 -0.000 0.000 0.353 262 G HA3 -0.117 3.843 3.960 -0.000 0.000 0.353 262 G C -1.726 173.244 174.900 0.116 0.000 1.358 262 G CA -0.589 44.602 45.100 0.152 0.000 0.995 262 G HN 0.179 nan 8.290 nan 0.000 0.611 263 D N -0.323 120.144 120.400 0.112 0.000 2.451 263 D HA 0.658 5.298 4.640 -0.000 0.000 0.259 263 D C 1.680 178.029 176.300 0.082 0.000 1.201 263 D CA 0.354 54.399 54.000 0.075 0.000 1.028 263 D CB 0.698 41.528 40.800 0.050 0.000 1.095 263 D HN 1.121 nan 8.370 nan 0.000 0.539 264 A N -0.280 122.568 122.820 0.047 0.000 1.933 264 A HA -0.219 4.101 4.320 -0.000 0.000 0.218 264 A C 1.765 179.372 177.584 0.039 0.000 1.175 264 A CA 2.153 54.208 52.037 0.030 0.000 0.628 264 A CB -1.020 17.989 19.000 0.014 0.000 0.814 264 A HN 0.716 nan 8.150 nan 0.000 0.444 265 D N -1.677 118.757 120.400 0.057 0.000 2.092 265 D HA -0.228 4.412 4.640 -0.000 0.000 0.193 265 D C 1.754 178.118 176.300 0.107 0.000 0.994 265 D CA 1.822 55.861 54.000 0.066 0.000 0.828 265 D CB -0.339 40.500 40.800 0.065 0.000 0.963 265 D HN 0.474 nan 8.370 nan 0.000 0.450 266 Y N 1.148 121.446 120.300 -0.003 0.000 2.163 266 Y HA -0.013 4.537 4.550 -0.000 0.000 0.288 266 Y C 2.085 177.984 175.900 -0.002 0.000 1.136 266 Y CA 1.605 59.704 58.100 -0.002 0.000 1.147 266 Y CB -0.154 38.306 38.460 0.001 0.000 0.987 266 Y HN -0.088 nan 8.280 nan 0.000 0.509 267 K N -0.935 119.430 120.400 -0.058 0.000 2.057 267 K HA -0.139 4.180 4.320 -0.000 0.000 0.207 267 K C 2.016 178.533 176.600 -0.138 0.000 1.049 267 K CA 1.851 58.046 56.287 -0.154 0.000 0.931 267 K CB -0.372 32.102 32.500 -0.044 0.000 0.714 267 K HN 0.261 nan 8.250 nan 0.000 0.440 268 T N 1.109 115.620 114.554 -0.072 0.000 2.708 268 T HA -0.141 4.209 4.350 -0.000 0.000 0.266 268 T C 2.020 176.675 174.700 -0.075 0.000 1.037 268 T CA 1.436 63.502 62.100 -0.056 0.000 1.146 268 T CB -0.261 68.593 68.868 -0.025 0.000 0.865 268 T HN 0.338 nan 8.240 nan 0.000 0.435 269 A N 1.704 124.479 122.820 -0.076 0.000 1.908 269 A HA -0.083 4.237 4.320 -0.000 0.000 0.218 269 A C 2.275 179.781 177.584 -0.130 0.000 1.181 269 A CA 1.412 53.405 52.037 -0.072 0.000 0.627 269 A CB -0.543 18.445 19.000 -0.021 0.000 0.818 269 A HN 0.314 nan 8.150 nan 0.000 0.445 270 M N -0.534 118.915 119.600 -0.252 0.000 2.254 270 M HA -0.018 4.462 4.480 -0.000 0.000 0.265 270 M C 2.460 178.659 176.300 -0.170 0.000 1.066 270 M CA 1.273 56.405 55.300 -0.280 0.000 1.123 270 M CB -1.557 30.735 32.600 -0.514 0.000 1.388 270 M HN 0.487 nan 8.290 nan 0.000 0.425 271 A N 0.444 123.181 122.820 -0.138 0.000 1.877 271 A HA -0.026 4.294 4.320 -0.000 0.000 0.216 271 A C 2.439 179.984 177.584 -0.065 0.000 1.186 271 A CA 2.020 54.005 52.037 -0.087 0.000 0.620 271 A CB -1.447 17.515 19.000 -0.064 0.000 0.822 271 A HN 0.493 nan 8.150 nan 0.000 0.443 272 G N -1.129 107.634 108.800 -0.061 0.000 2.422 272 G HA2 -0.219 3.741 3.960 -0.000 0.000 0.218 272 G HA3 -0.219 3.741 3.960 -0.000 0.000 0.218 272 G C 1.610 176.483 174.900 -0.045 0.000 1.146 272 G CA 1.309 46.382 45.100 -0.045 0.000 0.769 272 G HN 0.546 nan 8.290 nan 0.000 0.547 273 Q N -0.158 119.607 119.800 -0.058 0.000 2.119 273 Q HA 0.024 4.364 4.340 -0.000 0.000 0.201 273 Q C 2.456 178.427 176.000 -0.048 0.000 0.972 273 Q CA 1.115 56.887 55.803 -0.051 0.000 0.847 273 Q CB -0.277 28.425 28.738 -0.060 0.000 0.903 273 Q HN 0.329 nan 8.270 nan 0.000 0.433 274 M N -0.768 118.793 119.600 -0.064 0.000 2.319 274 M HA -0.062 4.418 4.480 -0.000 0.000 0.265 274 M C 2.007 178.287 176.300 -0.033 0.000 1.068 274 M CA 0.723 55.985 55.300 -0.064 0.000 1.118 274 M CB -0.707 31.835 32.600 -0.097 0.000 1.395 274 M HN 0.105 nan 8.290 nan 0.000 0.435 275 V N 0.453 120.354 119.914 -0.022 0.000 2.307 275 V HA -0.260 3.860 4.120 -0.000 0.000 0.245 275 V C 2.334 178.438 176.094 0.017 0.000 1.045 275 V CA 1.629 63.931 62.300 0.004 0.000 1.024 275 V CB -0.628 31.194 31.823 -0.001 0.000 0.651 275 V HN 0.429 nan 8.190 nan 0.000 0.449 276 K N -0.168 120.232 120.400 -0.001 0.000 2.063 276 K HA -0.168 4.152 4.320 -0.000 0.000 0.208 276 K C 2.372 178.990 176.600 0.031 0.000 1.048 276 K CA 1.567 57.857 56.287 0.005 0.000 0.928 276 K CB -0.247 32.242 32.500 -0.019 0.000 0.713 276 K HN 0.378 nan 8.250 nan 0.000 0.442 277 R N 0.171 120.680 120.500 0.015 0.000 2.092 277 R HA -0.050 4.290 4.340 -0.000 0.000 0.231 277 R C 2.391 178.711 176.300 0.033 0.000 1.119 277 R CA 1.157 57.268 56.100 0.019 0.000 0.970 277 R CB -0.292 30.004 30.300 -0.007 0.000 0.864 277 R HN 0.185 nan 8.270 nan 0.000 0.440 278 A N 1.348 124.188 122.820 0.034 0.000 1.855 278 A HA -0.111 4.209 4.320 -0.000 0.000 0.215 278 A C 2.182 179.815 177.584 0.082 0.000 1.191 278 A CA 1.063 53.132 52.037 0.053 0.000 0.613 278 A CB -0.581 18.456 19.000 0.063 0.000 0.829 278 A HN 0.152 nan 8.150 nan 0.000 0.442 279 L N -0.565 120.729 121.223 0.118 0.000 2.042 279 L HA -0.259 4.081 4.340 -0.000 0.000 0.210 279 L C 2.383 179.406 176.870 0.255 0.000 1.076 279 L CA 1.900 56.860 54.840 0.199 0.000 0.749 279 L CB -0.699 41.515 42.059 0.258 0.000 0.893 279 L HN 0.474 nan 8.230 nan 0.000 0.432 280 N N -0.383 118.473 118.700 0.259 0.000 2.142 280 N HA -0.137 4.603 4.740 -0.000 0.000 0.186 280 N C 1.873 177.461 175.510 0.129 0.000 1.023 280 N CA 1.221 54.433 53.050 0.270 0.000 0.852 280 N CB -0.159 38.440 38.487 0.188 0.000 0.998 280 N HN 0.312 nan 8.380 nan 0.000 0.424 281 A N 0.596 123.445 122.820 0.048 0.000 1.929 281 A HA 0.111 4.431 4.320 -0.000 0.000 0.216 281 A C 2.225 179.731 177.584 -0.129 0.000 1.176 281 A CA 1.482 53.491 52.037 -0.046 0.000 0.628 281 A CB -0.754 18.208 19.000 -0.063 0.000 0.816 281 A HN 0.332 nan 8.150 nan 0.000 0.444 282 A N -1.022 121.749 122.820 -0.081 0.000 1.873 282 A HA -0.170 4.150 4.320 -0.000 0.000 0.215 282 A C 2.123 179.618 177.584 -0.148 0.000 1.186 282 A CA 1.298 53.258 52.037 -0.128 0.000 0.616 282 A CB -0.983 18.009 19.000 -0.014 0.000 0.823 282 A HN 0.841 nan 8.150 nan 0.000 0.442 283 W N 0.852 121.933 121.300 -0.366 0.000 2.335 283 W HA -0.233 4.427 4.660 -0.000 0.000 0.311 283 W C 2.212 178.537 176.519 -0.322 0.000 1.213 283 W CA 2.086 59.117 57.345 -0.523 0.000 1.274 283 W CB -0.254 28.553 29.460 -1.087 0.000 1.148 283 W HN 0.422 nan 8.180 nan 0.000 0.498 284 A N 0.900 123.624 122.820 -0.160 0.000 2.076 284 A HA -0.186 4.134 4.320 -0.000 0.000 0.220 284 A C 1.960 179.379 177.584 -0.274 0.000 1.160 284 A CA 1.550 53.468 52.037 -0.198 0.000 0.653 284 A CB -0.693 18.257 19.000 -0.083 0.000 0.801 284 A HN 0.425 nan 8.150 nan 0.000 0.455 285 R N -1.695 118.615 120.500 -0.317 0.000 2.300 285 R HA 0.125 4.464 4.340 -0.000 0.000 0.199 285 R C -0.053 176.086 176.300 -0.267 0.000 0.920 285 R CA -0.182 55.724 56.100 -0.323 0.000 1.046 285 R CB -0.223 29.757 30.300 -0.533 0.000 0.984 285 R HN 0.467 nan 8.270 nan 0.000 0.493 286 C N 1.209 120.294 119.300 -0.357 0.000 2.657 286 C HA 0.650 5.110 4.460 -0.000 0.000 0.404 286 C C 0.831 175.621 174.990 -0.334 0.000 1.291 286 C CA -0.280 58.525 59.018 -0.355 0.000 2.218 286 C CB 0.776 28.191 27.740 -0.541 0.000 2.687 286 C HN 0.531 nan 8.230 nan 0.000 0.634 287 A N 0.000 122.683 122.820 -0.229 0.000 2.254 287 A HA 0.000 4.320 4.320 -0.000 0.000 0.244 287 A CA 0.000 51.932 52.037 -0.175 0.000 0.836 287 A CB 0.000 18.930 19.000 -0.116 0.000 0.831 287 A HN 0.000 nan 8.150 nan 0.000 0.486