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 3fsg_1_A DATA FIRST_RESID 2 DATA SEQUENCE KEYLTRSNIS YFSIGSGTPI IFLHGLSLDK QSTXLFFEPL SNVGQYQRIY DATA SEQUENCE LDLPGXGNSD PISPSTSDNV LETLIEAIEE IIGARRFILY GHSYGGYLAQ DATA SEQUENCE AIAFHLKDQT LGVFLTCPVI TADHSKRLTG KHINILEEDI NPVENKEYFA DATA SEQUENCE DFLSXNVIIN NQAWHDYQNL IIPGLQKEDK TFIDQLQNNY SFTFEEKLKN DATA SEQUENCE INYQFPFKIX VGRNDQVVGY QEQLKLINHN ENGEIVLLNR TGHNLXIDQR DATA SEQUENCE EAVGFHFDLF LDELNS 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.492 176.600 -0.180 0.000 0.988 2 K CA 0.000 56.167 56.287 -0.200 0.000 0.838 2 K CB 0.000 32.310 32.500 -0.317 0.000 1.064 3 E N 3.131 123.256 120.200 -0.124 0.000 2.283 3 E HA 0.274 4.626 4.350 0.004 0.000 0.278 3 E C -1.128 175.179 176.600 -0.488 0.000 1.027 3 E CA -0.310 55.993 56.400 -0.163 0.000 0.843 3 E CB 0.656 30.303 29.700 -0.089 0.000 1.062 3 E HN 0.318 nan 8.360 nan 0.000 0.401 4 Y N 2.548 122.621 120.300 -0.378 0.000 2.621 4 Y HA 0.565 5.118 4.550 0.004 0.000 0.334 4 Y C -0.532 175.070 175.900 -0.497 0.000 1.074 4 Y CA -1.146 56.641 58.100 -0.522 0.000 1.149 4 Y CB 1.401 39.292 38.460 -0.948 0.000 1.302 4 Y HN 0.426 nan 8.280 nan 0.000 0.501 5 L N 1.493 122.688 121.223 -0.046 0.000 2.470 5 L HA 0.515 4.857 4.340 0.004 0.000 0.268 5 L C -0.182 176.812 176.870 0.207 0.000 0.964 5 L CA -0.455 54.433 54.840 0.079 0.000 0.839 5 L CB 1.648 43.730 42.059 0.038 0.000 1.276 5 L HN 0.807 nan 8.230 nan 0.000 0.403 6 T N 0.687 115.421 114.554 0.300 0.000 2.788 6 T HA 0.319 4.671 4.350 0.004 0.000 0.287 6 T C 1.200 175.972 174.700 0.121 0.000 1.007 6 T CA -0.334 61.902 62.100 0.227 0.000 1.005 6 T CB 0.715 69.676 68.868 0.154 0.000 1.012 6 T HN 0.682 nan 8.240 nan 0.000 0.530 7 R N 0.413 120.964 120.500 0.085 0.000 2.152 7 R HA -0.053 4.289 4.340 0.004 0.000 0.232 7 R C 2.373 178.700 176.300 0.046 0.000 1.117 7 R CA 1.364 57.497 56.100 0.056 0.000 0.981 7 R CB -0.386 29.940 30.300 0.043 0.000 0.870 7 R HN 0.840 nan 8.270 nan 0.000 0.451 8 S N 0.663 116.391 115.700 0.047 0.000 2.650 8 S HA 0.024 4.497 4.470 0.004 0.000 0.219 8 S C 0.292 174.918 174.600 0.043 0.000 0.960 8 S CA -0.249 57.974 58.200 0.038 0.000 0.925 8 S CB -0.118 63.099 63.200 0.028 0.000 0.775 8 S HN 0.255 nan 8.310 nan 0.000 0.525 9 N N 1.177 119.909 118.700 0.053 0.000 2.725 9 N HA -0.109 4.634 4.740 0.004 0.000 0.251 9 N C -1.086 174.458 175.510 0.056 0.000 1.031 9 N CA 0.608 53.687 53.050 0.048 0.000 0.720 9 N CB -1.175 37.326 38.487 0.023 0.000 0.930 9 N HN 0.439 nan 8.380 nan 0.000 0.543 10 I N 0.427 121.054 120.570 0.095 0.000 2.339 10 I HA 0.157 4.330 4.170 0.004 0.000 0.290 10 I C 0.918 177.154 176.117 0.199 0.000 0.994 10 I CA -0.405 60.967 61.300 0.120 0.000 1.191 10 I CB 1.565 39.627 38.000 0.103 0.000 1.343 10 I HN 0.041 nan 8.210 nan 0.000 0.458 11 S N 7.876 123.655 115.700 0.131 0.000 2.565 11 S HA 0.625 5.097 4.470 0.004 0.000 0.274 11 S C -0.837 173.855 174.600 0.154 0.000 1.309 11 S CA -0.090 58.155 58.200 0.075 0.000 1.043 11 S CB 0.440 63.619 63.200 -0.034 0.000 0.939 11 S HN 0.464 nan 8.310 nan 0.000 0.504 12 Y N 1.043 121.323 120.300 -0.034 0.000 2.656 12 Y HA 0.746 5.298 4.550 0.004 0.000 0.334 12 Y C -1.828 174.100 175.900 0.046 0.000 1.179 12 Y CA -1.652 56.438 58.100 -0.018 0.000 1.050 12 Y CB 0.430 38.947 38.460 0.096 0.000 1.308 12 Y HN 0.411 nan 8.280 nan 0.000 0.456 13 F N 1.227 121.427 119.950 0.417 0.000 2.425 13 F HA 0.725 5.255 4.527 0.004 0.000 0.331 13 F C 0.246 176.370 175.800 0.539 0.000 1.085 13 F CA -1.052 57.186 58.000 0.397 0.000 1.028 13 F CB 2.145 41.349 39.000 0.340 0.000 1.177 13 F HN 0.553 nan 8.300 nan 0.000 0.487 14 S N 3.518 119.640 115.700 0.702 0.000 2.672 14 S HA 0.818 5.290 4.470 0.004 0.000 0.291 14 S C -1.207 173.601 174.600 0.347 0.000 1.145 14 S CA -0.454 58.011 58.200 0.443 0.000 1.013 14 S CB 0.186 63.562 63.200 0.293 0.000 1.017 14 S HN 0.477 nan 8.310 nan 0.000 0.487 15 I N 3.454 124.182 120.570 0.263 0.000 2.582 15 I HA 0.786 4.958 4.170 0.004 0.000 0.292 15 I C 0.498 176.710 176.117 0.158 0.000 1.066 15 I CA -0.663 60.757 61.300 0.200 0.000 1.053 15 I CB 1.744 39.858 38.000 0.189 0.000 1.241 15 I HN 0.971 nan 8.210 nan 0.000 0.421 16 G N 3.941 112.814 108.800 0.122 0.000 2.712 16 G HA2 0.002 3.964 3.960 0.004 0.000 0.683 16 G HA3 0.002 3.964 3.960 0.004 0.000 0.683 16 G C -0.601 174.346 174.900 0.079 0.000 1.320 16 G CA -0.293 44.866 45.100 0.099 0.000 0.847 16 G HN 1.017 nan 8.290 nan 0.000 0.553 17 S N -0.687 115.045 115.700 0.053 0.000 2.751 17 S HA 1.106 5.578 4.470 0.004 0.000 0.310 17 S C 0.755 175.360 174.600 0.009 0.000 1.128 17 S CA 0.427 58.645 58.200 0.031 0.000 0.931 17 S CB 1.718 64.927 63.200 0.015 0.000 1.177 17 S HN 3.070 nan 8.310 nan 0.000 0.530 18 G N 0.021 108.814 108.800 -0.012 0.000 2.466 18 G HA2 0.056 4.019 3.960 0.004 0.000 0.316 18 G HA3 0.056 4.019 3.960 0.004 0.000 0.316 18 G C -0.449 174.444 174.900 -0.011 0.000 1.270 18 G CA -0.528 44.537 45.100 -0.058 0.000 0.982 18 G HN 1.150 nan 8.290 nan 0.000 0.506 19 T N 3.896 118.430 114.554 -0.033 0.000 2.908 19 T HA 0.441 4.793 4.350 0.004 0.000 0.301 19 T C -2.061 172.756 174.700 0.196 0.000 1.019 19 T CA 0.513 62.661 62.100 0.080 0.000 1.152 19 T CB 0.941 69.873 68.868 0.106 0.000 0.966 19 T HN 0.522 nan 8.240 nan 0.000 0.540 20 P HA 0.393 nan 4.420 nan 0.000 0.280 20 P C -0.583 176.779 177.300 0.102 0.000 1.244 20 P CA -0.364 62.808 63.100 0.119 0.000 0.784 20 P CB 0.477 32.224 31.700 0.079 0.000 0.913 21 I N 3.920 124.503 120.570 0.021 0.000 2.362 21 I HA 0.324 4.497 4.170 0.004 0.000 0.289 21 I C 0.078 176.049 176.117 -0.243 0.000 0.994 21 I CA -0.804 60.398 61.300 -0.164 0.000 1.158 21 I CB 1.288 39.093 38.000 -0.325 0.000 1.315 21 I HN 0.047 nan 8.210 nan 0.000 0.451 22 I N 6.796 127.217 120.570 -0.250 0.000 2.297 22 I HA 0.283 4.456 4.170 0.004 0.000 0.291 22 I C -0.366 175.633 176.117 -0.197 0.000 1.033 22 I CA -0.290 60.891 61.300 -0.198 0.000 1.253 22 I CB 0.091 37.938 38.000 -0.256 0.000 1.396 22 I HN 0.336 nan 8.210 nan 0.000 0.476 23 F N 6.630 126.559 119.950 -0.034 0.000 2.410 23 F HA 0.454 4.983 4.527 0.004 0.000 0.349 23 F C 0.274 176.194 175.800 0.201 0.000 1.117 23 F CA -0.509 57.578 58.000 0.144 0.000 1.104 23 F CB 1.107 40.203 39.000 0.159 0.000 1.122 23 F HN 0.162 nan 8.300 nan 0.000 0.483 24 L N 4.713 126.154 121.223 0.365 0.000 2.316 24 L HA 0.364 4.707 4.340 0.004 0.000 0.280 24 L C -0.213 176.777 176.870 0.200 0.000 1.006 24 L CA -1.044 53.885 54.840 0.149 0.000 0.836 24 L CB 0.909 42.977 42.059 0.014 0.000 1.221 24 L HN 0.682 nan 8.230 nan 0.000 0.418 25 H N 1.224 120.487 119.070 0.322 0.000 2.581 25 H HA 0.586 5.144 4.556 0.004 0.000 0.369 25 H C 0.468 175.982 175.328 0.310 0.000 1.351 25 H CA -0.387 55.858 56.048 0.327 0.000 1.434 25 H CB 0.448 30.364 29.762 0.256 0.000 1.558 25 H HN 0.517 nan 8.280 nan 0.000 0.608 26 G N -0.290 108.867 108.800 0.594 0.000 2.599 26 G HA2 0.320 4.282 3.960 0.004 0.000 0.264 26 G HA3 0.320 4.282 3.960 0.004 0.000 0.264 26 G C -0.633 174.578 174.900 0.519 0.000 1.200 26 G CA -0.805 44.605 45.100 0.517 0.000 0.896 26 G HN 0.721 nan 8.290 nan 0.000 0.536 27 L N 0.229 121.705 121.223 0.422 0.000 2.490 27 L HA 0.217 4.559 4.340 0.004 0.000 0.274 27 L C 1.329 178.370 176.870 0.284 0.000 1.201 27 L CA 1.689 56.741 54.840 0.353 0.000 0.869 27 L CB 0.745 42.959 42.059 0.259 0.000 1.123 27 L HN 0.845 nan 8.230 nan 0.000 0.484 28 S N 1.618 117.461 115.700 0.238 0.000 2.981 28 S HA -0.213 4.259 4.470 0.004 0.000 0.274 28 S C 0.235 174.897 174.600 0.103 0.000 1.297 28 S CA 1.433 59.728 58.200 0.158 0.000 1.266 28 S CB -2.012 61.267 63.200 0.132 0.000 1.542 28 S HN 0.547 nan 8.310 nan 0.000 0.674 29 L N 1.244 122.538 121.223 0.118 0.000 2.578 29 L HA 0.736 5.078 4.340 0.004 0.000 0.259 29 L C 0.489 177.090 176.870 -0.448 0.000 1.082 29 L CA -0.776 54.023 54.840 -0.069 0.000 0.843 29 L CB 0.468 42.550 42.059 0.038 0.000 1.535 29 L HN 0.332 nan 8.230 nan 0.000 0.510 30 D N -1.777 118.272 120.400 -0.584 0.000 2.812 30 D HA 0.105 4.747 4.640 0.004 0.000 0.318 30 D C -0.185 175.868 176.300 -0.413 0.000 1.234 30 D CA -0.728 52.796 54.000 -0.794 0.000 0.989 30 D CB 0.823 41.435 40.800 -0.313 0.000 1.442 30 D HN 0.480 nan 8.370 nan 0.000 0.537 31 K N -0.656 119.676 120.400 -0.114 0.000 2.515 31 K HA -0.081 4.241 4.320 0.004 0.000 0.196 31 K C 1.120 177.758 176.600 0.064 0.000 1.038 31 K CA 0.704 57.053 56.287 0.103 0.000 0.967 31 K CB -0.073 32.488 32.500 0.103 0.000 0.780 31 K HN 0.170 nan 8.250 nan 0.000 0.483 32 Q N 1.507 121.311 119.800 0.008 0.000 2.124 32 Q HA -0.141 4.201 4.340 0.004 0.000 0.202 32 Q C 2.403 178.367 176.000 -0.060 0.000 0.977 32 Q CA 2.129 57.928 55.803 -0.008 0.000 0.850 32 Q CB -0.325 28.386 28.738 -0.045 0.000 0.901 32 Q HN 0.621 nan 8.270 nan 0.000 0.429 33 S N 0.285 115.952 115.700 -0.056 0.000 2.382 33 S HA -0.091 4.381 4.470 0.004 0.000 0.228 33 S C 1.417 176.017 174.600 0.000 0.000 1.027 33 S CA 1.106 59.277 58.200 -0.049 0.000 0.991 33 S CB -0.681 62.493 63.200 -0.044 0.000 0.823 33 S HN 0.481 nan 8.310 nan 0.000 0.469 37 F N 0.992 120.737 119.950 -0.342 0.000 2.179 37 F HA 0.068 4.597 4.527 0.004 0.000 0.292 37 F C 1.962 177.419 175.800 -0.572 0.000 1.089 37 F CA 1.689 59.401 58.000 -0.479 0.000 1.295 37 F CB 0.066 38.665 39.000 -0.668 0.000 1.041 37 F HN -0.106 nan 8.300 nan 0.000 0.487 38 F N 0.522 120.339 119.950 -0.222 0.000 2.387 38 F HA 0.001 4.530 4.527 0.004 0.000 0.294 38 F C 2.310 177.999 175.800 -0.185 0.000 1.093 38 F CA 0.569 58.423 58.000 -0.242 0.000 1.420 38 F CB -0.669 38.166 39.000 -0.276 0.000 1.086 38 F HN -0.123 nan 8.300 nan 0.000 0.531 39 E N 0.501 120.675 120.200 -0.043 0.000 2.130 39 E HA -0.180 4.172 4.350 0.004 0.000 0.196 39 E C -0.488 176.074 176.600 -0.065 0.000 0.998 39 E CA 1.279 57.663 56.400 -0.027 0.000 0.806 39 E CB -1.888 27.759 29.700 -0.088 0.000 0.738 39 E HN 0.320 nan 8.360 nan 0.000 0.459 40 P HA -0.039 nan 4.420 nan 0.000 0.239 40 P C -0.042 177.187 177.300 -0.119 0.000 1.184 40 P CA 0.405 63.413 63.100 -0.153 0.000 0.760 40 P CB -0.276 31.288 31.700 -0.227 0.000 0.884 41 L N -3.042 118.136 121.223 -0.075 0.000 2.317 41 L HA 0.490 4.832 4.340 0.004 0.000 0.281 41 L C 1.242 178.147 176.870 0.058 0.000 1.024 41 L CA -0.360 54.469 54.840 -0.019 0.000 0.810 41 L CB 0.961 43.010 42.059 -0.018 0.000 1.240 41 L HN -0.258 nan 8.230 nan 0.000 0.427 42 S N 1.624 117.353 115.700 0.048 0.000 2.387 42 S HA -0.134 4.338 4.470 0.004 0.000 0.230 42 S C 0.804 175.454 174.600 0.083 0.000 1.035 42 S CA 1.484 59.715 58.200 0.052 0.000 1.014 42 S CB -0.752 62.471 63.200 0.039 0.000 0.836 42 S HN 0.847 nan 8.310 nan 0.000 0.466 43 N N 1.360 120.129 118.700 0.114 0.000 2.610 43 N HA 0.256 4.998 4.740 0.004 0.000 0.309 43 N C 0.621 176.275 175.510 0.240 0.000 1.536 43 N CA 0.337 53.479 53.050 0.154 0.000 0.954 43 N CB 1.425 39.984 38.487 0.119 0.000 1.310 43 N HN 0.515 nan 8.380 nan 0.000 0.502 44 V N -3.437 116.632 119.914 0.258 0.000 3.660 44 V HA 0.338 4.460 4.120 0.004 0.000 0.276 44 V C 1.937 178.247 176.094 0.360 0.000 1.317 44 V CA 0.724 63.229 62.300 0.341 0.000 1.097 44 V CB -0.120 31.907 31.823 0.340 0.000 0.863 44 V HN 0.151 nan 8.190 nan 0.000 0.438 45 G N 1.945 110.885 108.800 0.233 0.000 2.469 45 G HA2 -0.304 3.659 3.960 0.004 0.000 0.220 45 G HA3 -0.304 3.659 3.960 0.004 0.000 0.220 45 G C 1.479 176.455 174.900 0.127 0.000 1.136 45 G CA 1.276 46.470 45.100 0.156 0.000 0.759 45 G HN 0.735 nan 8.290 nan 0.000 0.562 46 Q N -0.752 119.103 119.800 0.090 0.000 2.488 46 Q HA 0.023 4.365 4.340 0.004 0.000 0.211 46 Q C -0.013 175.883 176.000 -0.173 0.000 0.967 46 Q CA 0.328 56.074 55.803 -0.095 0.000 0.926 46 Q CB -0.223 28.360 28.738 -0.259 0.000 0.992 46 Q HN 0.511 nan 8.270 nan 0.000 0.506 47 Y N 1.138 121.467 120.300 0.048 0.000 2.519 47 Y HA 0.287 4.839 4.550 0.004 0.000 0.324 47 Y C 0.283 176.219 175.900 0.060 0.000 1.214 47 Y CA -1.150 56.978 58.100 0.047 0.000 1.260 47 Y CB 1.044 39.541 38.460 0.061 0.000 1.311 47 Y HN -0.048 nan 8.280 nan 0.000 0.505 48 Q N 2.046 121.976 119.800 0.216 0.000 2.360 48 Q HA 0.369 4.711 4.340 0.004 0.000 0.254 48 Q C -1.251 174.839 176.000 0.150 0.000 0.975 48 Q CA -0.822 55.070 55.803 0.148 0.000 0.912 48 Q CB 0.459 29.252 28.738 0.092 0.000 1.212 48 Q HN 0.560 nan 8.270 nan 0.000 0.452 49 R N 3.900 124.488 120.500 0.148 0.000 2.221 49 R HA 0.455 4.797 4.340 0.004 0.000 0.327 49 R C -0.744 175.522 176.300 -0.056 0.000 1.033 49 R CA 0.027 56.164 56.100 0.061 0.000 0.887 49 R CB 0.885 31.222 30.300 0.062 0.000 1.057 49 R HN 0.587 nan 8.270 nan 0.000 0.455 50 I N 4.230 124.740 120.570 -0.099 0.000 2.420 50 I HA 0.250 4.422 4.170 0.004 0.000 0.282 50 I C -0.925 175.204 176.117 0.020 0.000 1.019 50 I CA -0.739 60.564 61.300 0.004 0.000 1.130 50 I CB 0.941 38.926 38.000 -0.025 0.000 1.262 50 I HN 0.508 nan 8.210 nan 0.000 0.454 51 Y N 6.603 127.123 120.300 0.367 0.000 2.417 51 Y HA 0.478 5.030 4.550 0.004 0.000 0.336 51 Y C 0.042 176.098 175.900 0.261 0.000 0.961 51 Y CA -0.631 57.664 58.100 0.324 0.000 1.215 51 Y CB 0.738 39.370 38.460 0.288 0.000 1.120 51 Y HN 0.326 nan 8.280 nan 0.000 0.499 52 L N 3.435 124.859 121.223 0.334 0.000 2.375 52 L HA 0.340 4.682 4.340 0.004 0.000 0.271 52 L C -0.184 176.861 176.870 0.291 0.000 1.107 52 L CA -0.665 54.320 54.840 0.241 0.000 0.806 52 L CB 0.766 42.895 42.059 0.116 0.000 1.146 52 L HN 0.475 nan 8.230 nan 0.000 0.447 53 D N 2.782 123.324 120.400 0.238 0.000 2.280 53 D HA 0.351 4.993 4.640 0.004 0.000 0.243 53 D C 0.106 176.577 176.300 0.285 0.000 1.129 53 D CA -0.236 53.964 54.000 0.334 0.000 0.848 53 D CB 1.467 42.358 40.800 0.152 0.000 1.107 53 D HN 0.239 nan 8.370 nan 0.000 0.471 54 L N 3.345 124.784 121.223 0.360 0.000 2.482 54 L HA 0.142 4.484 4.340 0.004 0.000 0.273 54 L C -1.859 175.134 176.870 0.205 0.000 1.228 54 L CA -1.443 53.515 54.840 0.196 0.000 0.827 54 L CB -0.199 41.966 42.059 0.177 0.000 1.099 54 L HN 0.093 nan 8.230 nan 0.000 0.494 55 P HA 0.055 nan 4.420 nan 0.000 0.265 55 P C 0.191 177.426 177.300 -0.109 0.000 1.193 55 P CA 0.874 63.971 63.100 -0.005 0.000 0.765 55 P CB 0.504 32.233 31.700 0.049 0.000 0.823 59 N N 0.874 119.554 118.700 -0.034 0.000 2.251 59 N HA 0.325 5.067 4.740 0.004 0.000 0.217 59 N C -0.197 175.302 175.510 -0.019 0.000 1.124 59 N CA 0.108 53.137 53.050 -0.035 0.000 0.843 59 N CB 1.106 39.556 38.487 -0.061 0.000 1.024 59 N HN 0.198 nan 8.380 nan 0.000 0.501 60 S N 0.986 116.686 115.700 -0.001 0.000 2.442 60 S HA 0.203 4.675 4.470 0.004 0.000 0.297 60 S C -0.248 174.322 174.600 -0.051 0.000 1.131 60 S CA -0.715 57.485 58.200 -0.000 0.000 1.092 60 S CB 1.424 64.649 63.200 0.041 0.000 0.998 60 S HN 0.111 nan 8.310 nan 0.000 0.478 61 D N 4.795 125.156 120.400 -0.065 0.000 2.449 61 D HA 0.137 4.779 4.640 0.004 0.000 0.236 61 D C -1.866 174.290 176.300 -0.240 0.000 1.149 61 D CA -0.866 53.067 54.000 -0.112 0.000 0.878 61 D CB 0.233 40.989 40.800 -0.073 0.000 1.198 61 D HN 0.238 nan 8.370 nan 0.000 0.446 62 P HA 0.132 nan 4.420 nan 0.000 0.271 62 P C -0.139 176.928 177.300 -0.389 0.000 1.244 62 P CA -0.098 62.558 63.100 -0.740 0.000 0.793 62 P CB 0.555 31.925 31.700 -0.549 0.000 0.984 63 I N -4.108 116.278 120.570 -0.307 0.000 2.865 63 I HA 0.603 4.775 4.170 0.004 0.000 0.302 63 I C -0.964 175.262 176.117 0.182 0.000 1.140 63 I CA -0.929 60.376 61.300 0.009 0.000 1.021 63 I CB 2.474 40.510 38.000 0.061 0.000 1.233 63 I HN 0.029 nan 8.210 nan 0.000 0.427 64 S N 3.909 119.687 115.700 0.130 0.000 2.561 64 S HA 0.653 5.125 4.470 0.004 0.000 0.303 64 S C -2.454 172.213 174.600 0.111 0.000 1.110 64 S CA -0.931 57.348 58.200 0.133 0.000 1.034 64 S CB 1.571 64.827 63.200 0.093 0.000 1.010 64 S HN 0.571 nan 8.310 nan 0.000 0.482 65 P HA 0.153 nan 4.420 nan 0.000 0.269 65 P C -0.641 176.766 177.300 0.177 0.000 1.209 65 P CA -0.447 62.725 63.100 0.122 0.000 0.776 65 P CB 0.295 32.052 31.700 0.095 0.000 0.876 66 S N 0.011 115.810 115.700 0.164 0.000 3.363 66 S HA 0.446 4.919 4.470 0.004 0.000 0.267 66 S C 0.129 174.746 174.600 0.028 0.000 1.288 66 S CA -0.510 57.789 58.200 0.165 0.000 0.948 66 S CB -1.017 62.211 63.200 0.046 0.000 1.397 66 S HN 0.623 nan 8.310 nan 0.000 0.493 67 T N -1.300 113.322 114.554 0.112 0.000 2.896 67 T HA 0.509 4.861 4.350 0.004 0.000 0.297 67 T C 0.910 175.707 174.700 0.161 0.000 1.108 67 T CA -0.695 61.462 62.100 0.094 0.000 1.004 67 T CB 1.304 70.230 68.868 0.096 0.000 1.159 67 T HN 0.107 nan 8.240 nan 0.000 0.499 68 S N 0.747 116.516 115.700 0.114 0.000 2.383 68 S HA -0.123 4.349 4.470 0.004 0.000 0.229 68 S C 1.559 176.337 174.600 0.298 0.000 1.030 68 S CA 1.533 59.789 58.200 0.093 0.000 1.002 68 S CB -0.588 62.361 63.200 -0.418 0.000 0.829 68 S HN 0.813 nan 8.310 nan 0.000 0.467 69 D N 1.158 121.745 120.400 0.311 0.000 2.133 69 D HA -0.132 4.510 4.640 0.004 0.000 0.195 69 D C 1.744 178.205 176.300 0.269 0.000 0.997 69 D CA 0.964 55.191 54.000 0.377 0.000 0.840 69 D CB -0.561 40.393 40.800 0.256 0.000 0.947 69 D HN 0.491 nan 8.370 nan 0.000 0.452 70 N N -0.057 118.776 118.700 0.222 0.000 2.216 70 N HA -0.105 4.638 4.740 0.004 0.000 0.183 70 N C 1.868 177.503 175.510 0.208 0.000 1.017 70 N CA 0.411 53.574 53.050 0.188 0.000 0.861 70 N CB 0.306 38.901 38.487 0.179 0.000 0.986 70 N HN -0.094 nan 8.380 nan 0.000 0.428 71 V N 1.728 121.803 119.914 0.269 0.000 2.252 71 V HA -0.248 3.875 4.120 0.004 0.000 0.249 71 V C 2.414 178.634 176.094 0.211 0.000 1.056 71 V CA 1.397 63.862 62.300 0.274 0.000 1.022 71 V CB -0.705 31.341 31.823 0.372 0.000 0.641 71 V HN 0.365 nan 8.190 nan 0.000 0.445 72 L N 0.443 121.823 121.223 0.262 0.000 1.990 72 L HA -0.227 4.116 4.340 0.004 0.000 0.213 72 L C 2.531 179.451 176.870 0.083 0.000 1.072 72 L CA 2.564 57.509 54.840 0.176 0.000 0.755 72 L CB -0.918 41.257 42.059 0.194 0.000 0.889 72 L HN 0.526 nan 8.230 nan 0.000 0.432 73 E N -1.452 118.802 120.200 0.090 0.000 2.085 73 E HA -0.246 4.106 4.350 0.004 0.000 0.194 73 E C 1.832 178.456 176.600 0.039 0.000 0.994 73 E CA 1.975 58.401 56.400 0.044 0.000 0.801 73 E CB -0.098 29.636 29.700 0.056 0.000 0.743 73 E HN 0.608 nan 8.360 nan 0.000 0.453 74 T N 1.287 115.880 114.554 0.065 0.000 2.812 74 T HA -0.052 4.301 4.350 0.004 0.000 0.264 74 T C 1.922 176.637 174.700 0.025 0.000 1.042 74 T CA 0.892 63.022 62.100 0.051 0.000 1.140 74 T CB -0.103 68.811 68.868 0.076 0.000 0.870 74 T HN 0.145 nan 8.240 nan 0.000 0.445 75 L N 0.280 121.520 121.223 0.029 0.000 2.056 75 L HA -0.008 4.335 4.340 0.004 0.000 0.207 75 L C 2.414 179.251 176.870 -0.054 0.000 1.078 75 L CA 1.119 55.952 54.840 -0.013 0.000 0.749 75 L CB -0.548 41.508 42.059 -0.004 0.000 0.901 75 L HN 0.256 nan 8.230 nan 0.000 0.433 76 I N -0.196 120.352 120.570 -0.036 0.000 2.179 76 I HA -0.300 3.872 4.170 0.004 0.000 0.242 76 I C 2.467 178.551 176.117 -0.055 0.000 1.088 76 I CA 1.374 62.643 61.300 -0.051 0.000 1.357 76 I CB -0.279 37.702 38.000 -0.032 0.000 1.051 76 I HN 0.277 nan 8.210 nan 0.000 0.409 77 E N 0.831 121.011 120.200 -0.033 0.000 2.070 77 E HA -0.278 4.074 4.350 0.004 0.000 0.197 77 E C 2.339 178.908 176.600 -0.052 0.000 1.004 77 E CA 1.518 57.901 56.400 -0.029 0.000 0.805 77 E CB -0.249 29.447 29.700 -0.007 0.000 0.744 77 E HN 0.543 nan 8.360 nan 0.000 0.451 78 A N 0.955 123.737 122.820 -0.064 0.000 1.908 78 A HA -0.202 4.120 4.320 0.004 0.000 0.218 78 A C 2.180 179.656 177.584 -0.179 0.000 1.181 78 A CA 1.318 53.292 52.037 -0.104 0.000 0.627 78 A CB -0.621 18.323 19.000 -0.094 0.000 0.818 78 A HN 0.162 nan 8.150 nan 0.000 0.445 79 I N -0.661 119.792 120.570 -0.196 0.000 2.202 79 I HA -0.254 3.918 4.170 0.004 0.000 0.242 79 I C 2.502 178.504 176.117 -0.193 0.000 1.091 79 I CA 1.607 62.748 61.300 -0.266 0.000 1.368 79 I CB -0.473 37.305 38.000 -0.371 0.000 1.058 79 I HN 0.407 nan 8.210 nan 0.000 0.410 80 E N 0.717 120.844 120.200 -0.123 0.000 2.070 80 E HA -0.286 4.066 4.350 0.004 0.000 0.197 80 E C 2.099 178.657 176.600 -0.070 0.000 1.004 80 E CA 1.583 57.940 56.400 -0.071 0.000 0.805 80 E CB -0.123 29.553 29.700 -0.041 0.000 0.744 80 E HN 0.484 nan 8.360 nan 0.000 0.451 81 E N 0.116 120.270 120.200 -0.076 0.000 2.085 81 E HA -0.210 4.142 4.350 0.004 0.000 0.194 81 E C 2.099 178.647 176.600 -0.086 0.000 0.994 81 E CA 1.104 57.467 56.400 -0.061 0.000 0.801 81 E CB -0.083 29.590 29.700 -0.046 0.000 0.743 81 E HN 0.346 nan 8.360 nan 0.000 0.453 82 I N 0.221 120.695 120.570 -0.159 0.000 2.400 82 I HA -0.115 4.057 4.170 0.004 0.000 0.248 82 I C 2.265 178.304 176.117 -0.129 0.000 1.109 82 I CA 0.879 62.059 61.300 -0.199 0.000 1.425 82 I CB 0.075 37.839 38.000 -0.394 0.000 1.094 82 I HN 0.137 nan 8.210 nan 0.000 0.425 83 I N -3.315 117.187 120.570 -0.113 0.000 4.338 83 I HA 0.566 4.738 4.170 0.004 0.000 0.329 83 I C 1.168 177.272 176.117 -0.022 0.000 1.378 83 I CA 0.052 61.317 61.300 -0.059 0.000 1.170 83 I CB 0.370 38.340 38.000 -0.050 0.000 1.206 83 I HN 0.196 nan 8.210 nan 0.000 0.432 84 G N 2.657 111.438 108.800 -0.031 0.000 2.536 84 G HA2 -0.364 3.599 3.960 0.004 0.000 0.280 84 G HA3 -0.364 3.599 3.960 0.004 0.000 0.280 84 G C 0.782 175.694 174.900 0.019 0.000 1.152 84 G CA 0.735 45.830 45.100 -0.009 0.000 0.970 84 G HN 0.896 nan 8.290 nan 0.000 0.549 85 A N 0.340 123.176 122.820 0.025 0.000 2.387 85 A HA 0.497 4.819 4.320 0.004 0.000 0.234 85 A C 1.281 178.895 177.584 0.051 0.000 1.253 85 A CA 0.607 52.669 52.037 0.041 0.000 0.894 85 A CB -0.024 18.987 19.000 0.017 0.000 0.963 85 A HN 0.557 nan 8.150 nan 0.000 0.508 86 R N 1.284 121.817 120.500 0.055 0.000 2.679 86 R HA 0.143 4.485 4.340 0.004 0.000 0.268 86 R C -0.076 176.285 176.300 0.103 0.000 1.044 86 R CA 0.101 56.234 56.100 0.054 0.000 1.105 86 R CB 0.108 30.433 30.300 0.043 0.000 0.989 86 R HN 0.393 nan 8.270 nan 0.000 0.447 87 R N 2.342 122.850 120.500 0.014 0.000 2.490 87 R HA 0.246 4.589 4.340 0.004 0.000 0.280 87 R C -0.043 176.242 176.300 -0.024 0.000 1.077 87 R CA 0.107 56.144 56.100 -0.105 0.000 1.065 87 R CB 0.352 30.561 30.300 -0.152 0.000 1.003 87 R HN 0.489 nan 8.270 nan 0.000 0.470 88 F N -0.462 119.433 119.950 -0.091 0.000 2.629 88 F HA 0.637 5.167 4.527 0.004 0.000 0.316 88 F C -0.675 175.047 175.800 -0.129 0.000 1.081 88 F CA -1.529 56.415 58.000 -0.093 0.000 0.954 88 F CB 0.827 39.771 39.000 -0.093 0.000 1.337 88 F HN 0.186 nan 8.300 nan 0.000 0.474 89 I N 2.420 123.072 120.570 0.136 0.000 2.498 89 I HA 0.447 4.619 4.170 0.004 0.000 0.301 89 I C -0.775 175.418 176.117 0.127 0.000 0.984 89 I CA -0.788 60.539 61.300 0.045 0.000 1.204 89 I CB 1.817 39.795 38.000 -0.037 0.000 1.362 89 I HN 0.491 nan 8.210 nan 0.000 0.471 90 L N 5.583 126.880 121.223 0.124 0.000 2.322 90 L HA 0.453 4.795 4.340 0.004 0.000 0.281 90 L C -1.205 175.714 176.870 0.082 0.000 1.014 90 L CA -0.745 54.146 54.840 0.085 0.000 0.815 90 L CB 1.671 43.797 42.059 0.111 0.000 1.247 90 L HN 0.488 nan 8.230 nan 0.000 0.421 91 Y N 2.134 122.340 120.300 -0.158 0.000 2.409 91 Y HA 0.769 5.321 4.550 0.004 0.000 0.343 91 Y C -0.184 175.729 175.900 0.021 0.000 0.973 91 Y CA -0.670 57.379 58.100 -0.085 0.000 1.064 91 Y CB 2.207 40.465 38.460 -0.337 0.000 1.207 91 Y HN 0.482 nan 8.280 nan 0.000 0.452 92 G N 3.554 111.769 108.800 -0.975 0.000 2.731 92 G HA2 0.400 4.362 3.960 0.004 0.000 0.298 92 G HA3 0.400 4.362 3.960 0.004 0.000 0.298 92 G C -2.536 171.993 174.900 -0.618 0.000 1.424 92 G CA -0.731 44.012 45.100 -0.595 0.000 1.029 92 G HN 0.814 nan 8.290 nan 0.000 0.518 93 H N 1.464 120.344 119.070 -0.317 0.000 2.489 93 H HA 0.685 5.244 4.556 0.004 0.000 0.343 93 H C 0.819 176.161 175.328 0.023 0.000 1.086 93 H CA 1.059 57.049 56.048 -0.097 0.000 1.198 93 H CB 1.806 31.620 29.762 0.087 0.000 1.490 93 H HN 1.084 nan 8.280 nan 0.000 0.504 94 S N 3.130 118.606 115.700 -0.373 0.000 4.064 94 S HA -0.401 4.071 4.470 0.004 0.000 0.625 94 S C 1.233 175.889 174.600 0.093 0.000 2.010 94 S CA 1.551 59.669 58.200 -0.137 0.000 4.186 94 S CB -1.626 61.508 63.200 -0.110 0.000 0.211 94 S HN 0.849 nan 8.310 nan 0.000 0.605 95 Y N 2.635 122.973 120.300 0.064 0.000 2.352 95 Y HA 0.155 4.708 4.550 0.004 0.000 0.292 95 Y C 2.356 178.325 175.900 0.114 0.000 1.136 95 Y CA 2.372 60.515 58.100 0.072 0.000 1.227 95 Y CB -1.113 37.422 38.460 0.125 0.000 0.991 95 Y HN 0.600 nan 8.280 nan 0.000 0.545 96 G N -0.304 108.540 108.800 0.074 0.000 2.440 96 G HA2 -0.296 3.667 3.960 0.004 0.000 0.218 96 G HA3 -0.296 3.667 3.960 0.004 0.000 0.218 96 G C 1.923 176.783 174.900 -0.066 0.000 1.154 96 G CA 0.827 45.904 45.100 -0.038 0.000 0.767 96 G HN 0.582 nan 8.290 nan 0.000 0.552 97 G N -0.538 108.231 108.800 -0.050 0.000 2.422 97 G HA2 -0.221 3.742 3.960 0.004 0.000 0.218 97 G HA3 -0.221 3.742 3.960 0.004 0.000 0.218 97 G C 1.621 176.556 174.900 0.058 0.000 1.140 97 G CA 1.013 46.082 45.100 -0.052 0.000 0.775 97 G HN 0.418 nan 8.290 nan 0.000 0.545 98 Y N 1.136 121.388 120.300 -0.080 0.000 2.181 98 Y HA 0.004 4.556 4.550 0.004 0.000 0.288 98 Y C 2.542 178.458 175.900 0.025 0.000 1.146 98 Y CA 1.217 59.296 58.100 -0.036 0.000 1.164 98 Y CB -0.192 38.196 38.460 -0.121 0.000 0.982 98 Y HN 0.116 nan 8.280 nan 0.000 0.515 99 L N -0.740 120.442 121.223 -0.069 0.000 2.093 99 L HA -0.146 4.196 4.340 0.004 0.000 0.208 99 L C 2.762 179.626 176.870 -0.011 0.000 1.085 99 L CA 0.940 55.744 54.840 -0.060 0.000 0.755 99 L CB -1.032 40.935 42.059 -0.154 0.000 0.904 99 L HN 0.254 nan 8.230 nan 0.000 0.435 100 A N -0.006 122.809 122.820 -0.008 0.000 1.883 100 A HA -0.291 4.032 4.320 0.004 0.000 0.217 100 A C 2.251 179.883 177.584 0.080 0.000 1.186 100 A CA 1.888 53.940 52.037 0.025 0.000 0.624 100 A CB -0.552 18.444 19.000 -0.008 0.000 0.822 100 A HN 0.474 nan 8.150 nan 0.000 0.444 101 Q N -0.716 119.145 119.800 0.102 0.000 2.061 101 Q HA -0.110 4.232 4.340 0.004 0.000 0.204 101 Q C 2.459 178.569 176.000 0.184 0.000 0.984 101 Q CA 1.564 57.476 55.803 0.182 0.000 0.846 101 Q CB -0.442 28.436 28.738 0.235 0.000 0.902 101 Q HN 0.690 nan 8.270 nan 0.000 0.421 102 A N 0.810 123.675 122.820 0.074 0.000 1.908 102 A HA -0.201 4.121 4.320 0.004 0.000 0.218 102 A C 2.059 179.757 177.584 0.191 0.000 1.181 102 A CA 1.361 53.450 52.037 0.087 0.000 0.627 102 A CB -0.700 18.172 19.000 -0.214 0.000 0.818 102 A HN 0.328 nan 8.150 nan 0.000 0.445 103 I N -0.341 120.310 120.570 0.135 0.000 2.179 103 I HA -0.265 3.907 4.170 0.004 0.000 0.242 103 I C 2.995 179.234 176.117 0.204 0.000 1.088 103 I CA 1.043 62.439 61.300 0.159 0.000 1.357 103 I CB -0.406 37.665 38.000 0.119 0.000 1.051 103 I HN 0.349 nan 8.210 nan 0.000 0.409 104 A N 0.669 123.612 122.820 0.205 0.000 1.908 104 A HA -0.285 4.037 4.320 0.004 0.000 0.218 104 A C 2.262 180.037 177.584 0.319 0.000 1.181 104 A CA 1.728 53.903 52.037 0.229 0.000 0.627 104 A CB -1.062 18.039 19.000 0.169 0.000 0.818 104 A HN 0.488 nan 8.150 nan 0.000 0.445 105 F N 0.033 120.057 119.950 0.125 0.000 2.186 105 F HA -0.145 4.384 4.527 0.004 0.000 0.299 105 F C 2.127 177.721 175.800 -0.344 0.000 1.090 105 F CA 2.243 60.188 58.000 -0.090 0.000 1.307 105 F CB -0.265 38.575 39.000 -0.266 0.000 1.019 105 F HN 0.404 nan 8.300 nan 0.000 0.489 106 H N -0.733 118.275 119.070 -0.103 0.000 2.497 106 H HA 0.264 4.822 4.556 0.004 0.000 0.282 106 H C 0.547 175.793 175.328 -0.137 0.000 1.003 106 H CA 0.855 56.768 56.048 -0.224 0.000 1.307 106 H CB 0.127 29.786 29.762 -0.173 0.000 1.437 106 H HN 0.127 nan 8.280 nan 0.000 0.544 107 L N 2.743 123.999 121.223 0.055 0.000 2.959 107 L HA 0.163 4.505 4.340 0.004 0.000 0.236 107 L C 1.270 178.135 176.870 -0.008 0.000 1.296 107 L CA -0.325 54.540 54.840 0.042 0.000 1.047 107 L CB 0.376 42.529 42.059 0.156 0.000 1.395 107 L HN 0.339 nan 8.230 nan 0.000 0.492 108 K N -1.048 119.338 120.400 -0.023 0.000 2.020 108 K HA -0.220 4.103 4.320 0.004 0.000 0.212 108 K C 0.555 177.184 176.600 0.048 0.000 1.050 108 K CA 1.790 58.114 56.287 0.062 0.000 0.929 108 K CB -0.063 32.418 32.500 -0.032 0.000 0.714 108 K HN 0.263 nan 8.250 nan 0.000 0.443 109 D N 0.646 121.030 120.400 -0.028 0.000 2.264 109 D HA -0.126 4.516 4.640 0.004 0.000 0.208 109 D C 1.971 178.198 176.300 -0.122 0.000 0.966 109 D CA 0.964 54.935 54.000 -0.048 0.000 0.864 109 D CB 0.003 40.774 40.800 -0.048 0.000 0.933 109 D HN 0.468 nan 8.370 nan 0.000 0.499 110 Q N 0.016 119.703 119.800 -0.187 0.000 2.424 110 Q HA 0.007 4.349 4.340 0.004 0.000 0.204 110 Q C -0.169 175.335 176.000 -0.827 0.000 0.933 110 Q CA 0.388 55.988 55.803 -0.338 0.000 0.929 110 Q CB 0.471 29.115 28.738 -0.156 0.000 1.037 110 Q HN 0.009 nan 8.270 nan 0.000 0.511 111 T N 1.192 115.278 114.554 -0.780 0.000 2.749 111 T HA 0.205 4.558 4.350 0.004 0.000 0.295 111 T C 0.994 175.168 174.700 -0.876 0.000 0.936 111 T CA -0.180 61.311 62.100 -1.014 0.000 1.060 111 T CB 0.992 69.354 68.868 -0.844 0.000 0.904 111 T HN 0.218 nan 8.240 nan 0.000 0.500 112 L N 2.209 123.014 121.223 -0.697 0.000 2.375 112 L HA 0.349 4.692 4.340 0.004 0.000 0.215 112 L C 1.347 177.964 176.870 -0.422 0.000 1.108 112 L CA 0.062 54.637 54.840 -0.442 0.000 0.830 112 L CB -0.071 41.823 42.059 -0.276 0.000 0.959 112 L HN 0.823 nan 8.230 nan 0.000 0.457 113 G N -0.873 107.612 108.800 -0.524 0.000 2.361 113 G HA2 0.412 4.375 3.960 0.004 0.000 0.299 113 G HA3 0.412 4.375 3.960 0.004 0.000 0.299 113 G C -1.948 173.042 174.900 0.150 0.000 1.544 113 G CA -0.545 44.510 45.100 -0.076 0.000 0.860 113 G HN -0.302 nan 8.290 nan 0.000 0.610 114 V N 0.770 120.939 119.914 0.425 0.000 2.686 114 V HA 0.749 4.872 4.120 0.004 0.000 0.306 114 V C -1.265 174.807 176.094 -0.036 0.000 1.065 114 V CA -0.665 61.768 62.300 0.222 0.000 0.894 114 V CB 1.827 33.782 31.823 0.220 0.000 1.004 114 V HN 0.855 nan 8.190 nan 0.000 0.424 115 F N 5.584 125.299 119.950 -0.390 0.000 2.536 115 F HA 0.784 5.313 4.527 0.004 0.000 0.322 115 F C -1.080 174.532 175.800 -0.313 0.000 1.144 115 F CA -0.481 57.184 58.000 -0.559 0.000 0.924 115 F CB 1.297 39.834 39.000 -0.772 0.000 1.181 115 F HN 0.311 nan 8.300 nan 0.000 0.438 116 L N 4.685 125.585 121.223 -0.539 0.000 2.381 116 L HA 0.636 4.979 4.340 0.004 0.000 0.268 116 L C -0.651 176.007 176.870 -0.353 0.000 0.997 116 L CA -0.939 53.648 54.840 -0.420 0.000 0.818 116 L CB 2.563 44.389 42.059 -0.387 0.000 1.310 116 L HN 0.647 nan 8.230 nan 0.000 0.416 117 T N -2.732 111.744 114.554 -0.130 0.000 2.812 117 T HA 0.307 4.660 4.350 0.004 0.000 0.282 117 T C 0.204 174.894 174.700 -0.017 0.000 0.990 117 T CA -0.634 61.502 62.100 0.059 0.000 0.960 117 T CB 1.126 70.215 68.868 0.369 0.000 0.948 117 T HN 0.764 nan 8.240 nan 0.000 0.438 118 C N 3.590 122.867 119.300 -0.040 0.000 3.744 118 C HA -0.085 4.377 4.460 0.004 0.000 0.290 118 C C -1.723 173.198 174.990 -0.114 0.000 1.385 118 C CA -0.609 58.373 59.018 -0.059 0.000 2.099 118 C CB -2.648 25.020 27.740 -0.121 0.000 1.359 118 C HN 0.799 nan 8.230 nan 0.000 0.629 119 P HA 0.392 nan 4.420 nan 0.000 0.278 119 P C 0.096 177.402 177.300 0.011 0.000 1.238 119 P CA 0.264 63.335 63.100 -0.048 0.000 0.794 119 P CB 0.810 32.489 31.700 -0.036 0.000 0.955 120 V N 4.317 124.246 119.914 0.025 0.000 2.637 120 V HA -0.019 4.103 4.120 0.004 0.000 0.296 120 V C 1.571 177.709 176.094 0.073 0.000 1.046 120 V CA 0.623 62.902 62.300 -0.035 0.000 1.066 120 V CB 0.587 32.319 31.823 -0.151 0.000 0.968 120 V HN 0.581 nan 8.190 nan 0.000 0.483 121 I N 3.618 124.206 120.570 0.031 0.000 4.228 121 I HA 0.205 4.377 4.170 0.004 0.000 0.298 121 I C 1.039 177.206 176.117 0.083 0.000 1.206 121 I CA 1.053 62.447 61.300 0.157 0.000 1.322 121 I CB 0.862 38.935 38.000 0.120 0.000 1.411 121 I HN 0.596 nan 8.210 nan 0.000 0.454 122 T N 2.210 116.724 114.554 -0.067 0.000 2.781 122 T HA 0.532 4.884 4.350 0.004 0.000 0.305 122 T C 1.164 175.675 174.700 -0.314 0.000 1.001 122 T CA 0.257 62.278 62.100 -0.132 0.000 0.950 122 T CB 1.359 70.174 68.868 -0.089 0.000 0.955 122 T HN 0.290 nan 8.240 nan 0.000 0.471 123 A N 2.813 125.337 122.820 -0.493 0.000 1.902 123 A HA -0.047 4.275 4.320 0.004 0.000 0.217 123 A C 1.326 178.756 177.584 -0.257 0.000 1.181 123 A CA 0.748 52.393 52.037 -0.653 0.000 0.623 123 A CB -0.302 18.175 19.000 -0.873 0.000 0.818 123 A HN 0.690 nan 8.150 nan 0.000 0.443 124 D N -0.796 119.518 120.400 -0.143 0.000 2.368 124 D HA 0.077 4.719 4.640 0.004 0.000 0.268 124 D C 0.796 177.056 176.300 -0.068 0.000 1.298 124 D CA 0.179 54.153 54.000 -0.042 0.000 0.938 124 D CB 0.053 40.838 40.800 -0.025 0.000 1.101 124 D HN 0.440 nan 8.370 nan 0.000 0.509 125 H N 1.257 120.302 119.070 -0.042 0.000 2.387 125 H HA -0.160 4.398 4.556 0.004 0.000 0.299 125 H C 2.169 177.461 175.328 -0.059 0.000 1.099 125 H CA 1.977 57.989 56.048 -0.060 0.000 1.315 125 H CB 0.127 29.843 29.762 -0.077 0.000 1.380 125 H HN 0.462 nan 8.280 nan 0.000 0.513 126 S N 0.299 116.045 115.700 0.077 0.000 2.447 126 S HA -0.110 4.362 4.470 0.004 0.000 0.233 126 S C 1.714 176.312 174.600 -0.004 0.000 1.006 126 S CA 0.965 59.178 58.200 0.021 0.000 0.957 126 S CB 0.042 63.246 63.200 0.007 0.000 0.773 126 S HN 0.365 nan 8.310 nan 0.000 0.507 127 K N 0.562 120.951 120.400 -0.017 0.000 2.361 127 K HA 0.179 4.502 4.320 0.004 0.000 0.196 127 K C 0.498 177.070 176.600 -0.047 0.000 1.039 127 K CA -0.045 56.223 56.287 -0.032 0.000 1.001 127 K CB 0.170 32.647 32.500 -0.038 0.000 0.795 127 K HN 0.391 nan 8.250 nan 0.000 0.495 128 R N 1.358 121.823 120.500 -0.058 0.000 2.643 128 R HA 0.159 4.502 4.340 0.004 0.000 0.270 128 R C -0.091 176.164 176.300 -0.075 0.000 1.061 128 R CA -0.041 56.011 56.100 -0.078 0.000 1.107 128 R CB 0.432 30.672 30.300 -0.100 0.000 0.999 128 R HN 0.007 nan 8.270 nan 0.000 0.460 129 L N 2.991 124.155 121.223 -0.099 0.000 2.261 129 L HA 0.254 4.597 4.340 0.004 0.000 0.289 129 L C 0.525 177.299 176.870 -0.160 0.000 1.059 129 L CA -0.450 54.314 54.840 -0.127 0.000 0.816 129 L CB 0.934 42.900 42.059 -0.156 0.000 1.191 129 L HN 0.755 nan 8.230 nan 0.000 0.431 130 T N -0.288 114.195 114.554 -0.119 0.000 2.940 130 T HA 0.718 5.070 4.350 0.004 0.000 0.288 130 T C 0.316 174.983 174.700 -0.053 0.000 1.033 130 T CA -0.627 61.421 62.100 -0.088 0.000 1.033 130 T CB 2.144 70.987 68.868 -0.042 0.000 1.079 130 T HN 0.518 nan 8.240 nan 0.000 0.496 131 G N 0.072 108.895 108.800 0.038 0.000 2.537 131 G HA2 0.519 4.482 3.960 0.004 0.000 0.297 131 G HA3 0.519 4.482 3.960 0.004 0.000 0.297 131 G C -0.959 174.013 174.900 0.121 0.000 1.310 131 G CA -1.023 44.178 45.100 0.170 0.000 1.027 131 G HN 0.884 nan 8.290 nan 0.000 0.505 132 K N -0.033 120.443 120.400 0.126 0.000 2.263 132 K HA 0.172 4.494 4.320 0.004 0.000 0.272 132 K C -0.063 176.593 176.600 0.093 0.000 1.033 132 K CA -0.620 55.722 56.287 0.091 0.000 0.884 132 K CB 0.403 32.939 32.500 0.060 0.000 1.107 132 K HN 0.696 nan 8.250 nan 0.000 0.460 133 H N 5.786 124.869 119.070 0.022 0.000 2.790 133 H HA 0.188 4.746 4.556 0.004 0.000 0.358 133 H C -0.171 175.152 175.328 -0.008 0.000 1.103 133 H CA 0.482 56.535 56.048 0.009 0.000 1.426 133 H CB 0.587 30.347 29.762 -0.003 0.000 1.424 133 H HN 0.709 nan 8.280 nan 0.000 0.599 134 I N 0.907 121.032 120.570 -0.742 0.000 3.181 134 I HA 0.415 4.587 4.170 0.004 0.000 0.311 134 I C -1.605 174.115 176.117 -0.661 0.000 1.287 134 I CA -1.204 59.791 61.300 -0.510 0.000 0.958 134 I CB 2.521 40.379 38.000 -0.236 0.000 1.294 134 I HN 0.470 nan 8.210 nan 0.000 0.467 135 N N 2.215 120.719 118.700 -0.326 0.000 2.269 135 N HA 0.611 5.353 4.740 0.004 0.000 0.304 135 N C -1.321 174.105 175.510 -0.139 0.000 1.072 135 N CA -0.684 52.229 53.050 -0.227 0.000 0.802 135 N CB 2.311 40.707 38.487 -0.152 0.000 1.348 135 N HN 0.399 nan 8.380 nan 0.000 0.484 136 I N 2.799 123.305 120.570 -0.107 0.000 2.371 136 I HA 0.219 4.391 4.170 0.004 0.000 0.282 136 I C -0.554 175.541 176.117 -0.036 0.000 1.031 136 I CA -0.352 60.912 61.300 -0.059 0.000 1.180 136 I CB 0.646 38.621 38.000 -0.042 0.000 1.336 136 I HN 0.464 nan 8.210 nan 0.000 0.467 137 L N 6.746 127.953 121.223 -0.026 0.000 2.375 137 L HA 0.253 4.595 4.340 0.004 0.000 0.276 137 L C 1.469 178.351 176.870 0.019 0.000 1.162 137 L CA -0.069 54.769 54.840 -0.004 0.000 0.991 137 L CB 0.160 42.216 42.059 -0.006 0.000 1.315 137 L HN 0.545 nan 8.230 nan 0.000 0.431 138 E N 1.482 121.703 120.200 0.036 0.000 2.076 138 E HA -0.004 4.349 4.350 0.004 0.000 0.190 138 E C -0.011 176.622 176.600 0.055 0.000 0.979 138 E CA 0.848 57.275 56.400 0.045 0.000 0.807 138 E CB 0.389 30.122 29.700 0.056 0.000 0.761 138 E HN 0.630 nan 8.360 nan 0.000 0.454 139 E N 0.584 120.829 120.200 0.076 0.000 2.383 139 E HA 0.203 4.556 4.350 0.004 0.000 0.275 139 E C -1.368 175.286 176.600 0.089 0.000 0.918 139 E CA -0.726 55.722 56.400 0.080 0.000 0.764 139 E CB 1.793 31.553 29.700 0.100 0.000 1.252 139 E HN -0.087 nan 8.360 nan 0.000 0.449 140 D N 1.487 121.929 120.400 0.071 0.000 2.382 140 D HA 0.304 4.946 4.640 0.004 0.000 0.245 140 D C -0.413 175.936 176.300 0.081 0.000 1.120 140 D CA 0.353 54.393 54.000 0.068 0.000 0.890 140 D CB 0.736 41.559 40.800 0.039 0.000 1.201 140 D HN 0.265 nan 8.370 nan 0.000 0.433 141 I N 1.684 122.302 120.570 0.080 0.000 2.498 141 I HA 0.237 4.410 4.170 0.004 0.000 0.290 141 I C -0.395 175.659 176.117 -0.105 0.000 1.032 141 I CA -0.765 60.565 61.300 0.049 0.000 1.073 141 I CB 1.612 39.696 38.000 0.140 0.000 1.251 141 I HN 0.071 nan 8.210 nan 0.000 0.426 142 N N 6.952 125.590 118.700 -0.104 0.000 2.706 142 N HA 0.320 5.063 4.740 0.004 0.000 0.240 142 N C -2.560 172.832 175.510 -0.197 0.000 1.039 142 N CA -1.221 51.725 53.050 -0.174 0.000 0.888 142 N CB 0.869 39.308 38.487 -0.079 0.000 1.128 142 N HN 0.369 nan 8.380 nan 0.000 0.512 143 P HA 0.038 nan 4.420 nan 0.000 0.271 143 P C 0.302 177.548 177.300 -0.090 0.000 1.220 143 P CA -0.222 62.716 63.100 -0.269 0.000 0.768 143 P CB 1.619 32.856 31.700 -0.772 0.000 0.848 144 V N 2.355 122.301 119.914 0.054 0.000 2.695 144 V HA 0.094 4.217 4.120 0.004 0.000 0.230 144 V C 1.156 177.300 176.094 0.083 0.000 1.110 144 V CA 0.568 62.892 62.300 0.040 0.000 1.159 144 V CB -1.267 30.577 31.823 0.036 0.000 0.875 144 V HN 0.465 nan 8.190 nan 0.000 0.502 145 E N 0.341 120.603 120.200 0.104 0.000 2.404 145 E HA 0.100 4.452 4.350 0.004 0.000 0.261 145 E C 0.092 176.830 176.600 0.230 0.000 1.074 145 E CA 0.585 57.048 56.400 0.105 0.000 0.917 145 E CB 0.029 29.741 29.700 0.020 0.000 0.965 145 E HN 0.538 nan 8.360 nan 0.000 0.433 146 N N 1.444 120.292 118.700 0.247 0.000 2.741 146 N HA -0.253 4.489 4.740 0.004 0.000 0.251 146 N C 0.136 175.997 175.510 0.585 0.000 1.112 146 N CA 0.803 54.121 53.050 0.447 0.000 0.750 146 N CB -0.483 38.193 38.487 0.316 0.000 1.119 146 N HN 0.486 nan 8.380 nan 0.000 0.561 147 K N 1.020 121.619 120.400 0.332 0.000 2.113 147 K HA -0.244 4.078 4.320 0.004 0.000 0.208 147 K C 1.931 178.644 176.600 0.189 0.000 1.047 147 K CA 1.718 58.116 56.287 0.185 0.000 0.928 147 K CB -0.127 32.397 32.500 0.039 0.000 0.716 147 K HN 0.541 nan 8.250 nan 0.000 0.446 148 E N 0.440 120.709 120.200 0.115 0.000 2.333 148 E HA -0.209 4.143 4.350 0.004 0.000 0.198 148 E C 1.008 177.568 176.600 -0.067 0.000 1.007 148 E CA 1.370 57.744 56.400 -0.043 0.000 0.845 148 E CB -0.272 29.312 29.700 -0.194 0.000 0.766 148 E HN 0.513 nan 8.360 nan 0.000 0.507 149 Y N -0.985 119.504 120.300 0.315 0.000 2.466 149 Y HA 0.160 4.712 4.550 0.004 0.000 0.272 149 Y C 1.652 177.786 175.900 0.390 0.000 1.169 149 Y CA -0.270 58.065 58.100 0.392 0.000 1.285 149 Y CB -0.182 38.600 38.460 0.537 0.000 1.078 149 Y HN -0.030 nan 8.280 nan 0.000 0.523 150 F N 0.985 121.064 119.950 0.215 0.000 2.171 150 F HA -0.212 4.318 4.527 0.004 0.000 0.300 150 F C 2.294 178.102 175.800 0.013 0.000 1.090 150 F CA 1.165 59.113 58.000 -0.086 0.000 1.293 150 F CB -0.413 38.388 39.000 -0.331 0.000 1.013 150 F HN 0.047 nan 8.300 nan 0.000 0.486 151 A N -0.399 122.479 122.820 0.097 0.000 1.933 151 A HA -0.191 4.131 4.320 0.004 0.000 0.218 151 A C 2.082 179.631 177.584 -0.059 0.000 1.175 151 A CA 1.944 53.969 52.037 -0.019 0.000 0.628 151 A CB -0.894 18.121 19.000 0.026 0.000 0.814 151 A HN 0.381 nan 8.150 nan 0.000 0.444 152 D N -1.172 119.260 120.400 0.052 0.000 2.144 152 D HA -0.115 4.527 4.640 0.004 0.000 0.200 152 D C 1.619 177.913 176.300 -0.011 0.000 0.978 152 D CA 1.230 55.283 54.000 0.089 0.000 0.833 152 D CB -0.330 40.636 40.800 0.277 0.000 0.961 152 D HN 0.478 nan 8.370 nan 0.000 0.470 153 F N 1.728 121.438 119.950 -0.400 0.000 2.069 153 F HA -0.157 4.372 4.527 0.004 0.000 0.298 153 F C 2.104 177.659 175.800 -0.408 0.000 1.113 153 F CA 1.280 58.830 58.000 -0.750 0.000 1.214 153 F CB -0.599 37.821 39.000 -0.966 0.000 0.978 153 F HN -0.137 nan 8.300 nan 0.000 0.474 154 L N 0.310 121.109 121.223 -0.707 0.000 2.141 154 L HA -0.098 4.244 4.340 0.004 0.000 0.209 154 L C 1.810 178.474 176.870 -0.343 0.000 1.094 154 L CA 0.718 55.155 54.840 -0.672 0.000 0.763 154 L CB -0.978 40.777 42.059 -0.508 0.000 0.908 154 L HN 0.325 nan 8.230 nan 0.000 0.437 158 V N 0.774 120.705 119.914 0.028 0.000 2.599 158 V HA 0.282 4.404 4.120 0.004 0.000 0.237 158 V C 0.712 176.758 176.094 -0.081 0.000 1.081 158 V CA 0.725 62.983 62.300 -0.071 0.000 1.107 158 V CB 0.190 31.976 31.823 -0.061 0.000 0.808 158 V HN 0.536 nan 8.190 nan 0.000 0.486 159 I N 2.603 123.165 120.570 -0.014 0.000 2.363 159 I HA 0.150 4.322 4.170 0.004 0.000 0.292 159 I C -0.765 175.377 176.117 0.041 0.000 1.075 159 I CA 0.186 61.495 61.300 0.016 0.000 1.333 159 I CB 0.589 38.622 38.000 0.054 0.000 1.415 159 I HN 0.111 nan 8.210 nan 0.000 0.502 160 I N 7.245 127.825 120.570 0.015 0.000 2.306 160 I HA 0.335 4.507 4.170 0.004 0.000 0.288 160 I C -0.254 175.962 176.117 0.166 0.000 1.036 160 I CA -0.314 61.025 61.300 0.066 0.000 1.221 160 I CB 0.045 38.009 38.000 -0.059 0.000 1.385 160 I HN 0.651 nan 8.210 nan 0.000 0.472 161 N N 4.193 123.060 118.700 0.279 0.000 2.934 161 N HA 0.288 5.030 4.740 0.004 0.000 0.253 161 N C 0.124 175.826 175.510 0.320 0.000 1.466 161 N CA -0.778 52.418 53.050 0.245 0.000 0.858 161 N CB 0.404 38.993 38.487 0.170 0.000 1.459 161 N HN 0.109 nan 8.380 nan 0.000 0.532 162 N N -0.528 118.332 118.700 0.268 0.000 2.166 162 N HA -0.189 4.553 4.740 0.004 0.000 0.186 162 N C 1.081 176.804 175.510 0.355 0.000 1.019 162 N CA 1.362 54.611 53.050 0.331 0.000 0.856 162 N CB -0.145 38.503 38.487 0.269 0.000 0.993 162 N HN 0.667 nan 8.380 nan 0.000 0.426 163 Q N 1.127 121.070 119.800 0.238 0.000 2.170 163 Q HA 0.043 4.385 4.340 0.004 0.000 0.203 163 Q C 1.803 177.949 176.000 0.243 0.000 0.976 163 Q CA 1.566 57.482 55.803 0.187 0.000 0.858 163 Q CB -0.314 28.490 28.738 0.109 0.000 0.907 163 Q HN 0.339 nan 8.270 nan 0.000 0.433 164 A N -0.017 122.985 122.820 0.303 0.000 1.930 164 A HA -0.154 4.168 4.320 0.004 0.000 0.217 164 A C 1.993 179.794 177.584 0.361 0.000 1.175 164 A CA 1.171 53.435 52.037 0.379 0.000 0.627 164 A CB -1.344 17.944 19.000 0.481 0.000 0.815 164 A HN 0.780 nan 8.150 nan 0.000 0.443 165 W N 0.029 121.316 121.300 -0.023 0.000 2.358 165 W HA -0.200 4.462 4.660 0.004 0.000 0.303 165 W C 2.137 178.543 176.519 -0.188 0.000 1.208 165 W CA 1.746 58.779 57.345 -0.520 0.000 1.274 165 W CB -0.475 28.726 29.460 -0.433 0.000 1.138 165 W HN 0.519 nan 8.180 nan 0.000 0.515 166 H N 0.590 119.577 119.070 -0.139 0.000 2.319 166 H HA -0.181 4.377 4.556 0.004 0.000 0.299 166 H C 1.722 176.939 175.328 -0.186 0.000 1.092 166 H CA 2.366 58.278 56.048 -0.228 0.000 1.302 166 H CB -0.512 29.198 29.762 -0.086 0.000 1.373 166 H HN 0.142 nan 8.280 nan 0.000 0.497 167 D N -0.071 120.375 120.400 0.076 0.000 2.144 167 D HA -0.163 4.479 4.640 0.004 0.000 0.199 167 D C 2.038 178.338 176.300 0.000 0.000 0.984 167 D CA 0.817 54.846 54.000 0.049 0.000 0.834 167 D CB -0.652 40.221 40.800 0.123 0.000 0.955 167 D HN 0.414 nan 8.370 nan 0.000 0.465 168 Y N 1.308 121.537 120.300 -0.118 0.000 2.200 168 Y HA -0.187 4.365 4.550 0.004 0.000 0.290 168 Y C 2.251 177.982 175.900 -0.281 0.000 1.137 168 Y CA 1.606 59.643 58.100 -0.106 0.000 1.163 168 Y CB -0.017 38.431 38.460 -0.020 0.000 0.988 168 Y HN -0.029 nan 8.280 nan 0.000 0.518 169 Q N -0.325 119.251 119.800 -0.375 0.000 2.119 169 Q HA -0.169 4.173 4.340 0.004 0.000 0.201 169 Q C 1.834 177.611 176.000 -0.372 0.000 0.972 169 Q CA 1.307 56.803 55.803 -0.511 0.000 0.847 169 Q CB -0.106 28.204 28.738 -0.712 0.000 0.903 169 Q HN 0.470 nan 8.270 nan 0.000 0.433 170 N N 0.013 118.550 118.700 -0.271 0.000 2.270 170 N HA -0.035 4.707 4.740 0.004 0.000 0.181 170 N C 1.513 176.911 175.510 -0.187 0.000 1.016 170 N CA 0.973 53.907 53.050 -0.192 0.000 0.870 170 N CB 0.220 38.633 38.487 -0.123 0.000 0.979 170 N HN 0.222 nan 8.380 nan 0.000 0.431 171 L N -0.695 120.406 121.223 -0.204 0.000 2.537 171 L HA 0.218 4.560 4.340 0.004 0.000 0.224 171 L C 1.334 178.057 176.870 -0.244 0.000 1.065 171 L CA 0.201 54.934 54.840 -0.178 0.000 0.860 171 L CB 0.357 42.346 42.059 -0.117 0.000 1.086 171 L HN -0.013 nan 8.230 nan 0.000 0.482 172 I N -0.344 119.987 120.570 -0.397 0.000 2.947 172 I HA -0.014 4.158 4.170 0.004 0.000 0.263 172 I C 2.382 178.216 176.117 -0.471 0.000 1.130 172 I CA 0.905 61.916 61.300 -0.482 0.000 1.448 172 I CB -0.346 37.134 38.000 -0.866 0.000 1.222 172 I HN 0.081 nan 8.210 nan 0.000 0.453 173 I N 2.020 122.239 120.570 -0.585 0.000 2.208 173 I HA -0.210 3.962 4.170 0.004 0.000 0.245 173 I C -0.406 175.498 176.117 -0.354 0.000 1.097 173 I CA 1.803 62.760 61.300 -0.572 0.000 1.363 173 I CB -1.595 35.980 38.000 -0.710 0.000 1.051 173 I HN 0.122 nan 8.210 nan 0.000 0.413 174 P HA -0.151 nan 4.420 nan 0.000 0.216 174 P C 1.572 178.791 177.300 -0.135 0.000 1.150 174 P CA 1.762 64.760 63.100 -0.169 0.000 0.837 174 P CB -0.172 31.441 31.700 -0.144 0.000 0.786 175 G N -0.541 108.168 108.800 -0.153 0.000 2.394 175 G HA2 -0.172 3.790 3.960 0.004 0.000 0.215 175 G HA3 -0.172 3.790 3.960 0.004 0.000 0.215 175 G C 1.457 176.323 174.900 -0.057 0.000 1.165 175 G CA 0.284 45.313 45.100 -0.119 0.000 0.784 175 G HN 0.206 nan 8.290 nan 0.000 0.535 176 L N -0.008 121.177 121.223 -0.064 0.000 2.127 176 L HA -0.163 4.180 4.340 0.004 0.000 0.211 176 L C 3.029 179.939 176.870 0.066 0.000 1.089 176 L CA 1.173 56.029 54.840 0.026 0.000 0.757 176 L CB -0.364 41.728 42.059 0.055 0.000 0.899 176 L HN 0.295 nan 8.230 nan 0.000 0.434 177 Q N -0.338 119.473 119.800 0.017 0.000 2.311 177 Q HA -0.125 4.217 4.340 0.004 0.000 0.203 177 Q C 1.785 177.807 176.000 0.036 0.000 0.954 177 Q CA 0.948 56.782 55.803 0.053 0.000 0.885 177 Q CB 0.210 28.958 28.738 0.016 0.000 0.963 177 Q HN 0.480 nan 8.270 nan 0.000 0.471 178 K N 0.708 121.116 120.400 0.013 0.000 2.367 178 K HA 0.035 4.358 4.320 0.004 0.000 0.195 178 K C -0.025 176.594 176.600 0.032 0.000 1.060 178 K CA -0.057 56.238 56.287 0.013 0.000 1.022 178 K CB 0.496 32.989 32.500 -0.012 0.000 0.894 178 K HN 0.255 nan 8.250 nan 0.000 0.540 179 E N 2.194 122.423 120.200 0.048 0.000 2.452 179 E HA -0.081 4.271 4.350 0.004 0.000 0.261 179 E C -0.519 176.134 176.600 0.088 0.000 0.987 179 E CA -0.089 56.359 56.400 0.080 0.000 0.926 179 E CB 0.457 30.215 29.700 0.095 0.000 0.934 179 E HN -0.116 nan 8.360 nan 0.000 0.452 180 D N 3.035 123.505 120.400 0.117 0.000 2.441 180 D HA 0.061 4.703 4.640 0.004 0.000 0.221 180 D C 0.143 176.538 176.300 0.158 0.000 1.156 180 D CA -0.226 53.851 54.000 0.129 0.000 0.896 180 D CB 0.752 41.633 40.800 0.135 0.000 1.028 180 D HN 0.474 nan 8.370 nan 0.000 0.509 181 K N 1.085 121.543 120.400 0.097 0.000 2.148 181 K HA -0.078 4.244 4.320 0.004 0.000 0.204 181 K C 1.764 178.387 176.600 0.039 0.000 1.050 181 K CA 1.172 57.494 56.287 0.059 0.000 0.942 181 K CB 0.309 32.830 32.500 0.036 0.000 0.724 181 K HN 0.337 nan 8.250 nan 0.000 0.446 182 T N 0.915 115.507 114.554 0.063 0.000 2.701 182 T HA -0.137 4.215 4.350 0.004 0.000 0.263 182 T C 1.432 176.166 174.700 0.057 0.000 1.040 182 T CA 1.107 63.233 62.100 0.044 0.000 1.147 182 T CB -0.388 68.516 68.868 0.060 0.000 0.865 182 T HN 0.186 nan 8.240 nan 0.000 0.426 183 F N 2.394 122.341 119.950 -0.004 0.000 2.063 183 F HA -0.194 4.335 4.527 0.004 0.000 0.298 183 F C 1.840 177.627 175.800 -0.021 0.000 1.109 183 F CA 1.148 59.150 58.000 0.002 0.000 1.212 183 F CB -0.506 38.510 39.000 0.026 0.000 0.973 183 F HN 0.001 nan 8.300 nan 0.000 0.480 184 I N 0.862 121.364 120.570 -0.113 0.000 2.208 184 I HA -0.288 3.884 4.170 0.004 0.000 0.245 184 I C 2.254 178.166 176.117 -0.342 0.000 1.097 184 I CA 1.894 63.035 61.300 -0.265 0.000 1.363 184 I CB -1.778 36.170 38.000 -0.087 0.000 1.051 184 I HN 0.281 nan 8.210 nan 0.000 0.413 185 D N -0.154 120.111 120.400 -0.226 0.000 2.144 185 D HA -0.190 4.452 4.640 0.004 0.000 0.200 185 D C 2.123 178.275 176.300 -0.246 0.000 0.978 185 D CA 1.017 54.883 54.000 -0.223 0.000 0.833 185 D CB 0.210 40.926 40.800 -0.140 0.000 0.961 185 D HN 0.188 nan 8.370 nan 0.000 0.470 186 Q N -0.106 119.552 119.800 -0.237 0.000 2.046 186 Q HA -0.110 4.233 4.340 0.004 0.000 0.200 186 Q C 2.307 178.131 176.000 -0.292 0.000 0.975 186 Q CA 0.551 56.224 55.803 -0.217 0.000 0.836 186 Q CB -0.738 27.908 28.738 -0.152 0.000 0.896 186 Q HN 0.356 nan 8.270 nan 0.000 0.428 187 L N 1.538 122.471 121.223 -0.483 0.000 2.051 187 L HA -0.236 4.107 4.340 0.004 0.000 0.214 187 L C 1.983 178.655 176.870 -0.329 0.000 1.076 187 L CA 1.882 56.457 54.840 -0.442 0.000 0.758 187 L CB -0.529 41.137 42.059 -0.654 0.000 0.890 187 L HN 0.248 nan 8.230 nan 0.000 0.433 188 Q N -1.032 118.461 119.800 -0.512 0.000 2.488 188 Q HA -0.084 4.258 4.340 0.004 0.000 0.211 188 Q C 1.239 177.065 176.000 -0.290 0.000 0.967 188 Q CA 0.609 56.012 55.803 -0.666 0.000 0.926 188 Q CB -0.078 28.209 28.738 -0.752 0.000 0.992 188 Q HN 0.603 nan 8.270 nan 0.000 0.506 189 N N 0.443 119.026 118.700 -0.196 0.000 2.422 189 N HA -0.008 4.734 4.740 0.004 0.000 0.181 189 N C -0.052 175.427 175.510 -0.052 0.000 1.080 189 N CA 0.550 53.536 53.050 -0.106 0.000 0.893 189 N CB 0.437 38.869 38.487 -0.093 0.000 0.973 189 N HN 0.154 nan 8.380 nan 0.000 0.456 190 N N -0.096 118.584 118.700 -0.033 0.000 2.664 190 N HA 0.038 4.780 4.740 0.004 0.000 0.287 190 N C -0.514 175.026 175.510 0.050 0.000 1.869 190 N CA -0.165 52.890 53.050 0.008 0.000 0.832 190 N CB 0.447 38.937 38.487 0.006 0.000 1.293 190 N HN 0.085 nan 8.380 nan 0.000 0.498 191 Y N 0.559 120.775 120.300 -0.140 0.000 2.524 191 Y HA 0.306 4.858 4.550 0.004 0.000 0.270 191 Y C 0.442 176.212 175.900 -0.217 0.000 1.094 191 Y CA 0.048 58.036 58.100 -0.186 0.000 1.276 191 Y CB 0.740 39.075 38.460 -0.208 0.000 1.130 191 Y HN -0.104 nan 8.280 nan 0.000 0.536 192 S N 1.345 116.982 115.700 -0.106 0.000 2.457 192 S HA 0.315 4.787 4.470 0.004 0.000 0.289 192 S C -0.882 173.625 174.600 -0.154 0.000 1.163 192 S CA -0.551 57.561 58.200 -0.147 0.000 1.078 192 S CB 0.068 63.230 63.200 -0.064 0.000 0.987 192 S HN 0.040 nan 8.310 nan 0.000 0.482 193 F N 2.162 122.054 119.950 -0.097 0.000 2.518 193 F HA 0.096 4.625 4.527 0.004 0.000 0.359 193 F C 2.340 177.882 175.800 -0.431 0.000 1.118 193 F CA -0.405 57.307 58.000 -0.479 0.000 1.287 193 F CB 0.146 38.361 39.000 -1.307 0.000 1.132 193 F HN 0.671 nan 8.300 nan 0.000 0.587 194 T N -0.989 113.515 114.554 -0.084 0.000 2.962 194 T HA -0.183 4.169 4.350 0.004 0.000 0.270 194 T C 1.047 175.761 174.700 0.022 0.000 1.088 194 T CA 0.869 62.977 62.100 0.013 0.000 1.127 194 T CB -0.891 68.049 68.868 0.121 0.000 0.883 194 T HN 0.489 nan 8.240 nan 0.000 0.493 195 F N 0.472 120.459 119.950 0.061 0.000 2.660 195 F HA 0.576 5.105 4.527 0.004 0.000 0.297 195 F C 1.591 177.295 175.800 -0.161 0.000 1.132 195 F CA -1.435 56.511 58.000 -0.090 0.000 1.372 195 F CB -0.466 38.421 39.000 -0.187 0.000 1.003 195 F HN 0.119 nan 8.300 nan 0.000 0.524 196 E N 1.217 121.288 120.200 -0.215 0.000 2.110 196 E HA -0.270 4.083 4.350 0.004 0.000 0.193 196 E C 1.866 178.440 176.600 -0.045 0.000 0.988 196 E CA 1.533 57.881 56.400 -0.087 0.000 0.804 196 E CB 0.046 29.765 29.700 0.031 0.000 0.745 196 E HN 0.487 nan 8.360 nan 0.000 0.458 197 E N 0.729 120.905 120.200 -0.040 0.000 2.153 197 E HA -0.170 4.183 4.350 0.004 0.000 0.194 197 E C 1.675 178.224 176.600 -0.085 0.000 0.988 197 E CA 1.259 57.634 56.400 -0.041 0.000 0.811 197 E CB 0.090 29.774 29.700 -0.026 0.000 0.746 197 E HN 0.157 nan 8.360 nan 0.000 0.466 198 K N -0.435 119.886 120.400 -0.131 0.000 2.148 198 K HA -0.028 4.295 4.320 0.004 0.000 0.204 198 K C 1.955 178.358 176.600 -0.329 0.000 1.050 198 K CA 0.926 57.075 56.287 -0.230 0.000 0.942 198 K CB -0.053 32.249 32.500 -0.330 0.000 0.724 198 K HN 0.184 nan 8.250 nan 0.000 0.446 199 L N 0.687 121.726 121.223 -0.307 0.000 2.201 199 L HA -0.144 4.198 4.340 0.004 0.000 0.212 199 L C 1.916 178.742 176.870 -0.073 0.000 1.105 199 L CA 1.147 55.867 54.840 -0.200 0.000 0.775 199 L CB -0.220 41.801 42.059 -0.064 0.000 0.913 199 L HN 0.109 nan 8.230 nan 0.000 0.440 200 K N -0.076 120.296 120.400 -0.047 0.000 2.365 200 K HA -0.004 4.318 4.320 0.004 0.000 0.197 200 K C 1.117 177.730 176.600 0.023 0.000 1.042 200 K CA 0.782 57.093 56.287 0.039 0.000 0.987 200 K CB 0.119 32.640 32.500 0.034 0.000 0.779 200 K HN 0.407 nan 8.250 nan 0.000 0.484 201 N N -0.180 118.418 118.700 -0.169 0.000 2.257 201 N HA 0.051 4.793 4.740 0.004 0.000 0.200 201 N C -0.239 174.958 175.510 -0.522 0.000 1.163 201 N CA -0.323 52.473 53.050 -0.422 0.000 0.891 201 N CB 0.608 38.928 38.487 -0.278 0.000 1.067 201 N HN -0.039 nan 8.380 nan 0.000 0.497 202 I N 1.950 122.293 120.570 -0.379 0.000 2.710 202 I HA -0.039 4.134 4.170 0.004 0.000 0.286 202 I C -0.003 175.815 176.117 -0.498 0.000 1.181 202 I CA -0.338 60.687 61.300 -0.458 0.000 1.430 202 I CB 0.242 37.903 38.000 -0.566 0.000 1.367 202 I HN 0.056 nan 8.210 nan 0.000 0.577 203 N N 7.032 125.505 118.700 -0.378 0.000 2.645 203 N HA 0.117 4.860 4.740 0.004 0.000 0.233 203 N C -1.276 174.023 175.510 -0.352 0.000 1.058 203 N CA -0.229 52.677 53.050 -0.241 0.000 0.942 203 N CB -0.229 38.181 38.487 -0.128 0.000 1.210 203 N HN 0.350 nan 8.380 nan 0.000 0.512 204 Y N 0.768 120.856 120.300 -0.353 0.000 2.683 204 Y HA 0.021 4.573 4.550 0.004 0.000 0.340 204 Y C 1.465 176.992 175.900 -0.622 0.000 1.245 204 Y CA 0.296 58.017 58.100 -0.631 0.000 1.485 204 Y CB 0.721 38.696 38.460 -0.809 0.000 1.328 204 Y HN 0.376 nan 8.280 nan 0.000 0.603 205 Q N 3.787 123.192 119.800 -0.660 0.000 2.237 205 Q HA 0.218 4.560 4.340 0.004 0.000 0.252 205 Q C -1.400 174.456 176.000 -0.240 0.000 0.877 205 Q CA -0.070 55.527 55.803 -0.343 0.000 1.011 205 Q CB -0.351 28.267 28.738 -0.200 0.000 1.118 205 Q HN 0.579 nan 8.270 nan 0.000 0.458 206 F N -3.306 116.708 119.950 0.105 0.000 2.745 206 F HA 0.637 5.166 4.527 0.004 0.000 0.316 206 F C -2.885 173.007 175.800 0.152 0.000 1.155 206 F CA -3.466 54.582 58.000 0.079 0.000 0.937 206 F CB -0.014 39.004 39.000 0.030 0.000 1.361 206 F HN -0.299 nan 8.300 nan 0.000 0.472 207 P HA 0.139 nan 4.420 nan 0.000 0.264 207 P C -1.206 176.476 177.300 0.637 0.000 1.193 207 P CA 0.729 64.084 63.100 0.426 0.000 0.763 207 P CB 0.066 31.930 31.700 0.273 0.000 0.810 208 F N 4.195 124.336 119.950 0.318 0.000 2.716 208 F HA 0.452 4.981 4.527 0.003 0.000 0.354 208 F C -0.546 175.315 175.800 0.102 0.000 1.168 208 F CA -0.827 57.295 58.000 0.203 0.000 1.045 208 F CB 1.232 40.337 39.000 0.177 0.000 1.311 208 F HN 0.025 nan 8.300 nan 0.000 0.477 209 K N 7.270 127.439 120.400 -0.385 0.000 2.324 209 K HA 0.776 5.098 4.320 0.004 0.000 0.253 209 K C -1.510 174.617 176.600 -0.790 0.000 0.932 209 K CA -0.480 55.538 56.287 -0.447 0.000 0.799 209 K CB 1.533 33.896 32.500 -0.228 0.000 1.154 209 K HN 0.735 nan 8.250 nan 0.000 0.425 213 G N 0.498 109.362 108.800 0.106 0.000 2.452 213 G HA2 0.584 4.546 3.960 0.004 0.000 0.324 213 G HA3 0.584 4.546 3.960 0.004 0.000 0.324 213 G C 0.060 175.003 174.900 0.072 0.000 1.214 213 G CA -0.477 44.666 45.100 0.073 0.000 0.947 213 G HN 1.163 nan 8.290 nan 0.000 0.478 214 R N 1.132 121.576 120.500 -0.094 0.000 2.159 214 R HA -0.070 4.272 4.340 0.004 0.000 0.237 214 R C 1.134 177.450 176.300 0.027 0.000 1.131 214 R CA 1.719 57.658 56.100 -0.268 0.000 0.982 214 R CB -0.296 29.830 30.300 -0.290 0.000 0.868 214 R HN 0.600 nan 8.270 nan 0.000 0.453 215 N N 0.234 118.971 118.700 0.061 0.000 2.273 215 N HA 0.020 4.762 4.740 0.004 0.000 0.231 215 N C -1.124 174.485 175.510 0.164 0.000 1.134 215 N CA -0.104 52.999 53.050 0.088 0.000 0.856 215 N CB 0.470 38.958 38.487 0.000 0.000 1.068 215 N HN 0.102 nan 8.380 nan 0.000 0.510 216 D N 1.922 122.440 120.400 0.198 0.000 2.393 216 D HA -0.027 4.615 4.640 0.004 0.000 0.232 216 D C 0.923 177.303 176.300 0.134 0.000 1.192 216 D CA -0.157 53.964 54.000 0.202 0.000 0.882 216 D CB 0.765 41.706 40.800 0.234 0.000 1.038 216 D HN 0.261 nan 8.370 nan 0.000 0.499 217 Q N 3.082 122.942 119.800 0.101 0.000 2.444 217 Q HA -0.019 4.324 4.340 0.004 0.000 0.206 217 Q C 0.666 176.640 176.000 -0.042 0.000 0.948 217 Q CA 0.431 56.258 55.803 0.041 0.000 0.946 217 Q CB 0.106 28.877 28.738 0.055 0.000 1.027 217 Q HN 0.326 nan 8.270 nan 0.000 0.513 218 V N 0.945 120.777 119.914 -0.138 0.000 2.436 218 V HA -0.063 4.060 4.120 0.004 0.000 0.240 218 V C 2.099 178.062 176.094 -0.218 0.000 1.040 218 V CA 1.378 63.511 62.300 -0.278 0.000 1.052 218 V CB 0.507 31.852 31.823 -0.796 0.000 0.707 218 V HN 0.397 nan 8.190 nan 0.000 0.469 219 V N -2.888 116.923 119.914 -0.171 0.000 3.502 219 V HA 0.723 4.845 4.120 0.004 0.000 0.288 219 V C 1.040 177.111 176.094 -0.038 0.000 1.461 219 V CA 0.413 62.665 62.300 -0.080 0.000 1.029 219 V CB -0.385 31.430 31.823 -0.012 0.000 0.843 219 V HN 0.706 nan 8.190 nan 0.000 0.438 220 G N 2.165 110.968 108.800 0.005 0.000 2.574 220 G HA2 -0.354 3.608 3.960 0.004 0.000 0.282 220 G HA3 -0.354 3.608 3.960 0.004 0.000 0.282 220 G C 0.168 175.119 174.900 0.085 0.000 1.257 220 G CA 1.720 46.826 45.100 0.010 0.000 0.956 220 G HN 1.581 nan 8.290 nan 0.000 0.560 221 Y N -3.309 116.999 120.300 0.013 0.000 2.449 221 Y HA 0.453 5.006 4.550 0.004 0.000 0.278 221 Y C 2.515 178.417 175.900 0.004 0.000 1.066 221 Y CA 0.727 58.832 58.100 0.007 0.000 1.166 221 Y CB -0.256 38.209 38.460 0.008 0.000 1.346 221 Y HN 0.454 nan 8.280 nan 0.000 0.562 222 Q N 1.637 121.126 119.800 -0.518 0.000 2.084 222 Q HA -0.147 4.195 4.340 0.004 0.000 0.202 222 Q C 1.448 177.401 176.000 -0.078 0.000 0.978 222 Q CA 2.203 57.862 55.803 -0.239 0.000 0.844 222 Q CB -0.063 28.474 28.738 -0.334 0.000 0.898 222 Q HN 0.660 nan 8.270 nan 0.000 0.426 223 E N 0.303 120.450 120.200 -0.088 0.000 2.152 223 E HA -0.174 4.178 4.350 0.004 0.000 0.192 223 E C 2.005 178.616 176.600 0.017 0.000 0.983 223 E CA 0.678 57.061 56.400 -0.028 0.000 0.818 223 E CB 0.153 29.832 29.700 -0.034 0.000 0.758 223 E HN 0.296 nan 8.360 nan 0.000 0.467 224 Q N 0.606 120.418 119.800 0.019 0.000 2.119 224 Q HA -0.080 4.262 4.340 0.004 0.000 0.201 224 Q C 2.132 178.159 176.000 0.045 0.000 0.972 224 Q CA 0.871 56.701 55.803 0.045 0.000 0.847 224 Q CB -0.088 28.669 28.738 0.031 0.000 0.903 224 Q HN 0.241 nan 8.270 nan 0.000 0.433 225 L N 0.502 121.755 121.223 0.049 0.000 2.046 225 L HA -0.214 4.128 4.340 0.004 0.000 0.208 225 L C 2.346 179.226 176.870 0.017 0.000 1.077 225 L CA 1.278 56.146 54.840 0.046 0.000 0.747 225 L CB -0.315 41.793 42.059 0.082 0.000 0.896 225 L HN 0.190 nan 8.230 nan 0.000 0.432 226 K N 0.333 120.743 120.400 0.017 0.000 2.360 226 K HA -0.157 4.165 4.320 0.004 0.000 0.201 226 K C 1.881 178.452 176.600 -0.049 0.000 1.046 226 K CA 0.923 57.214 56.287 0.007 0.000 0.945 226 K CB 0.020 32.540 32.500 0.032 0.000 0.750 226 K HN 0.326 nan 8.250 nan 0.000 0.464 227 L N 0.581 121.780 121.223 -0.040 0.000 2.418 227 L HA -0.074 4.269 4.340 0.004 0.000 0.218 227 L C 1.874 178.559 176.870 -0.310 0.000 1.125 227 L CA -0.036 54.725 54.840 -0.131 0.000 0.835 227 L CB -0.200 41.962 42.059 0.171 0.000 0.953 227 L HN 0.165 nan 8.230 nan 0.000 0.454 228 I N 0.159 120.646 120.570 -0.138 0.000 2.233 228 I HA -0.220 3.952 4.170 0.004 0.000 0.243 228 I C 2.282 178.330 176.117 -0.115 0.000 1.093 228 I CA 1.307 62.567 61.300 -0.066 0.000 1.380 228 I CB -1.345 36.654 38.000 -0.001 0.000 1.067 228 I HN 0.325 nan 8.210 nan 0.000 0.413 229 N N 1.719 120.340 118.700 -0.131 0.000 2.058 229 N HA -0.263 4.479 4.740 0.004 0.000 0.191 229 N C 1.951 177.442 175.510 -0.032 0.000 1.037 229 N CA 2.054 55.072 53.050 -0.053 0.000 0.848 229 N CB -0.368 38.114 38.487 -0.008 0.000 1.021 229 N HN 0.573 nan 8.380 nan 0.000 0.422 230 H N -2.175 116.907 119.070 0.019 0.000 2.559 230 H HA 0.235 4.793 4.556 0.004 0.000 0.273 230 H C -0.345 174.969 175.328 -0.024 0.000 1.000 230 H CA 0.184 56.225 56.048 -0.011 0.000 1.195 230 H CB -1.111 28.632 29.762 -0.031 0.000 1.368 230 H HN 0.141 nan 8.280 nan 0.000 0.592 231 N N 1.332 120.034 118.700 0.003 0.000 2.469 231 N HA 0.044 4.786 4.740 0.004 0.000 0.239 231 N C 0.459 176.016 175.510 0.077 0.000 1.053 231 N CA -0.194 52.901 53.050 0.076 0.000 0.937 231 N CB 0.776 39.335 38.487 0.120 0.000 1.163 231 N HN 0.350 nan 8.380 nan 0.000 0.509 232 E N 1.359 121.595 120.200 0.059 0.000 2.147 232 E HA -0.236 4.117 4.350 0.004 0.000 0.199 232 E C 0.155 176.799 176.600 0.074 0.000 1.005 232 E CA 1.065 57.495 56.400 0.050 0.000 0.810 232 E CB 0.151 29.865 29.700 0.023 0.000 0.736 232 E HN 0.558 nan 8.360 nan 0.000 0.460 233 N N -0.223 118.540 118.700 0.105 0.000 2.275 233 N HA 0.085 4.827 4.740 0.004 0.000 0.236 233 N C -0.255 175.384 175.510 0.215 0.000 1.154 233 N CA 0.090 53.227 53.050 0.146 0.000 0.866 233 N CB 1.309 39.888 38.487 0.154 0.000 1.093 233 N HN -0.041 nan 8.380 nan 0.000 0.515 234 G N 0.647 109.573 108.800 0.211 0.000 2.355 234 G HA2 0.309 4.272 3.960 0.004 0.000 0.276 234 G HA3 0.309 4.272 3.960 0.004 0.000 0.276 234 G C -0.191 174.796 174.900 0.146 0.000 1.198 234 G CA -0.176 45.080 45.100 0.259 0.000 0.876 234 G HN 0.119 nan 8.290 nan 0.000 0.478 235 E N 0.930 121.191 120.200 0.102 0.000 2.227 235 E HA 0.622 4.974 4.350 0.004 0.000 0.268 235 E C -0.966 175.603 176.600 -0.052 0.000 0.907 235 E CA -0.681 55.745 56.400 0.044 0.000 0.786 235 E CB 3.012 32.762 29.700 0.084 0.000 1.191 235 E HN 0.424 nan 8.360 nan 0.000 0.411 236 I N 1.366 121.905 120.570 -0.052 0.000 2.722 236 I HA 0.325 4.497 4.170 0.004 0.000 0.295 236 I C -1.747 174.305 176.117 -0.108 0.000 1.161 236 I CA -0.954 60.285 61.300 -0.101 0.000 1.032 236 I CB 1.930 39.896 38.000 -0.057 0.000 1.244 236 I HN 0.277 nan 8.210 nan 0.000 0.421 237 V N 7.376 127.194 119.914 -0.159 0.000 2.409 237 V HA 0.462 4.585 4.120 0.004 0.000 0.290 237 V C -0.842 175.203 176.094 -0.082 0.000 1.017 237 V CA -0.573 61.639 62.300 -0.147 0.000 0.841 237 V CB 1.434 33.087 31.823 -0.283 0.000 1.003 237 V HN 0.483 nan 8.190 nan 0.000 0.426 238 L N 7.032 128.225 121.223 -0.049 0.000 2.356 238 L HA 0.766 5.109 4.340 0.004 0.000 0.277 238 L C -1.129 175.711 176.870 -0.051 0.000 0.996 238 L CA -0.069 54.745 54.840 -0.044 0.000 0.822 238 L CB 1.439 43.468 42.059 -0.050 0.000 1.256 238 L HN 0.557 nan 8.230 nan 0.000 0.413 239 L N 4.417 125.611 121.223 -0.048 0.000 2.401 239 L HA 0.548 4.891 4.340 0.004 0.000 0.266 239 L C -0.224 176.612 176.870 -0.057 0.000 0.991 239 L CA -0.948 53.872 54.840 -0.033 0.000 0.818 239 L CB 2.102 44.166 42.059 0.009 0.000 1.321 239 L HN 0.613 nan 8.230 nan 0.000 0.413 240 N N 1.693 120.360 118.700 -0.056 0.000 2.371 240 N HA 0.159 4.902 4.740 0.004 0.000 0.243 240 N C 0.062 175.554 175.510 -0.030 0.000 1.287 240 N CA -0.068 52.947 53.050 -0.057 0.000 0.911 240 N CB 0.322 38.778 38.487 -0.050 0.000 1.142 240 N HN 0.452 nan 8.380 nan 0.000 0.451 241 R N -1.528 118.950 120.500 -0.037 0.000 3.416 241 R HA -0.146 4.196 4.340 0.004 0.000 0.263 241 R C -0.765 175.533 176.300 -0.005 0.000 1.053 241 R CA 0.652 56.734 56.100 -0.030 0.000 0.705 241 R CB -2.162 28.125 30.300 -0.021 0.000 1.124 241 R HN 0.506 nan 8.270 nan 0.000 0.444 242 T N -1.244 113.314 114.554 0.006 0.000 2.971 242 T HA 0.600 4.952 4.350 0.004 0.000 0.304 242 T C 0.371 175.118 174.700 0.079 0.000 1.038 242 T CA -0.124 62.004 62.100 0.046 0.000 1.007 242 T CB 2.151 71.047 68.868 0.047 0.000 1.055 242 T HN 0.366 nan 8.240 nan 0.000 0.451 243 G N 0.141 109.016 108.800 0.126 0.000 3.212 243 G HA2 0.376 4.338 3.960 0.004 0.000 0.188 243 G HA3 0.376 4.338 3.960 0.004 0.000 0.188 243 G C 0.401 175.446 174.900 0.242 0.000 1.254 243 G CA -0.234 44.984 45.100 0.196 0.000 0.957 243 G HN 0.705 nan 8.290 nan 0.000 0.596 244 H N -0.071 119.096 119.070 0.161 0.000 2.423 244 H HA 0.053 4.611 4.556 0.004 0.000 0.297 244 H C 0.765 176.245 175.328 0.254 0.000 1.075 244 H CA 1.025 57.175 56.048 0.170 0.000 1.342 244 H CB 0.181 30.025 29.762 0.137 0.000 1.395 244 H HN 0.164 nan 8.280 nan 0.000 0.530 245 N N 1.172 120.008 118.700 0.226 0.000 3.331 245 N HA 0.076 4.819 4.740 0.004 0.000 0.303 245 N C -0.125 175.448 175.510 0.105 0.000 1.326 245 N CA -0.078 53.064 53.050 0.154 0.000 1.207 245 N CB -0.245 38.375 38.487 0.221 0.000 1.477 245 N HN 0.367 nan 8.380 nan 0.000 0.541 249 D N 1.906 122.389 120.400 0.138 0.000 2.133 249 D HA -0.149 4.493 4.640 0.004 0.000 0.195 249 D C 0.996 177.364 176.300 0.113 0.000 0.997 249 D CA 1.539 55.611 54.000 0.119 0.000 0.840 249 D CB 0.053 40.914 40.800 0.101 0.000 0.947 249 D HN 0.330 nan 8.370 nan 0.000 0.452 250 Q N -0.151 119.722 119.800 0.122 0.000 2.506 250 Q HA 0.172 4.514 4.340 0.004 0.000 0.380 250 Q C 0.980 177.089 176.000 0.181 0.000 0.867 250 Q CA -0.215 55.669 55.803 0.136 0.000 1.093 250 Q CB 1.214 30.032 28.738 0.133 0.000 1.388 250 Q HN 0.224 nan 8.270 nan 0.000 0.400 251 R N 1.121 121.735 120.500 0.190 0.000 2.136 251 R HA -0.261 4.081 4.340 0.004 0.000 0.242 251 R C 0.765 177.215 176.300 0.250 0.000 1.131 251 R CA 2.492 58.753 56.100 0.269 0.000 0.937 251 R CB 0.436 30.849 30.300 0.187 0.000 0.863 251 R HN 0.173 nan 8.270 nan 0.000 0.435 252 E N -0.081 120.221 120.200 0.170 0.000 2.106 252 E HA -0.096 4.257 4.350 0.004 0.000 0.192 252 E C 1.855 178.597 176.600 0.237 0.000 0.984 252 E CA 1.292 57.784 56.400 0.154 0.000 0.806 252 E CB -0.220 29.537 29.700 0.095 0.000 0.750 252 E HN 0.514 nan 8.360 nan 0.000 0.458 253 A N 0.662 123.634 122.820 0.252 0.000 1.902 253 A HA -0.152 4.170 4.320 0.004 0.000 0.217 253 A C 2.450 180.340 177.584 0.511 0.000 1.181 253 A CA 1.389 53.645 52.037 0.365 0.000 0.623 253 A CB -0.694 18.490 19.000 0.306 0.000 0.818 253 A HN 0.156 nan 8.150 nan 0.000 0.443 254 V N -0.133 120.049 119.914 0.446 0.000 2.307 254 V HA -0.144 3.978 4.120 0.004 0.000 0.245 254 V C 2.844 179.255 176.094 0.528 0.000 1.045 254 V CA 1.859 64.477 62.300 0.529 0.000 1.024 254 V CB -1.525 30.535 31.823 0.396 0.000 0.651 254 V HN 0.594 nan 8.190 nan 0.000 0.449 255 G N -0.654 108.386 108.800 0.400 0.000 2.446 255 G HA2 -0.336 3.626 3.960 0.004 0.000 0.217 255 G HA3 -0.336 3.626 3.960 0.004 0.000 0.217 255 G C 1.570 176.638 174.900 0.279 0.000 1.168 255 G CA 1.155 46.413 45.100 0.263 0.000 0.771 255 G HN 0.463 nan 8.290 nan 0.000 0.551 256 F N 1.002 121.047 119.950 0.158 0.000 2.069 256 F HA -0.093 4.436 4.527 0.003 0.000 0.298 256 F C 2.702 178.539 175.800 0.060 0.000 1.113 256 F CA 2.002 60.035 58.000 0.056 0.000 1.214 256 F CB -0.283 38.694 39.000 -0.038 0.000 0.978 256 F HN 0.188 nan 8.300 nan 0.000 0.474 257 H N -1.531 117.755 119.070 0.360 0.000 2.462 257 H HA -0.121 4.437 4.556 0.003 0.000 0.292 257 H C 2.125 177.645 175.328 0.320 0.000 1.049 257 H CA 1.546 57.815 56.048 0.367 0.000 1.334 257 H CB -0.661 29.442 29.762 0.569 0.000 1.404 257 H HN 0.367 nan 8.280 nan 0.000 0.544 258 F N 2.000 122.011 119.950 0.101 0.000 2.186 258 F HA -0.141 4.388 4.527 0.004 0.000 0.299 258 F C 1.900 177.665 175.800 -0.059 0.000 1.090 258 F CA 1.088 58.897 58.000 -0.318 0.000 1.307 258 F CB 0.029 38.876 39.000 -0.255 0.000 1.019 258 F HN -0.012 nan 8.300 nan 0.000 0.489 259 D N 0.137 120.543 120.400 0.011 0.000 2.117 259 D HA -0.158 4.484 4.640 0.004 0.000 0.198 259 D C 2.306 178.506 176.300 -0.166 0.000 0.982 259 D CA 1.009 54.950 54.000 -0.099 0.000 0.828 259 D CB -0.487 40.258 40.800 -0.092 0.000 0.967 259 D HN 0.254 nan 8.370 nan 0.000 0.464 260 L N 0.209 121.307 121.223 -0.209 0.000 2.046 260 L HA -0.110 4.233 4.340 0.004 0.000 0.208 260 L C 2.151 179.027 176.870 0.009 0.000 1.077 260 L CA 1.202 55.947 54.840 -0.160 0.000 0.747 260 L CB -0.769 41.163 42.059 -0.212 0.000 0.896 260 L HN -0.038 nan 8.230 nan 0.000 0.432 261 F N -0.439 119.459 119.950 -0.087 0.000 2.095 261 F HA -0.254 4.275 4.527 0.003 0.000 0.298 261 F C 2.080 177.752 175.800 -0.213 0.000 1.104 261 F CA 1.761 59.713 58.000 -0.081 0.000 1.232 261 F CB -0.326 38.650 39.000 -0.040 0.000 0.987 261 F HN 0.029 nan 8.300 nan 0.000 0.475 262 L N -0.087 120.915 121.223 -0.370 0.000 2.083 262 L HA -0.215 4.128 4.340 0.004 0.000 0.209 262 L C 2.170 178.906 176.870 -0.223 0.000 1.083 262 L CA 1.298 55.880 54.840 -0.429 0.000 0.752 262 L CB -0.956 40.872 42.059 -0.385 0.000 0.899 262 L HN 0.071 nan 8.230 nan 0.000 0.433 263 D N 0.333 120.644 120.400 -0.149 0.000 2.133 263 D HA -0.208 4.434 4.640 0.004 0.000 0.195 263 D C 2.108 178.348 176.300 -0.101 0.000 0.997 263 D CA 1.236 55.180 54.000 -0.092 0.000 0.840 263 D CB -0.090 40.667 40.800 -0.072 0.000 0.947 263 D HN 0.385 nan 8.370 nan 0.000 0.452 264 E N -0.082 120.040 120.200 -0.131 0.000 2.097 264 E HA -0.169 4.183 4.350 0.004 0.000 0.196 264 E C 2.328 178.836 176.600 -0.153 0.000 1.000 264 E CA 0.707 57.036 56.400 -0.119 0.000 0.804 264 E CB -0.107 29.518 29.700 -0.124 0.000 0.740 264 E HN 0.313 nan 8.360 nan 0.000 0.454 265 L N 0.815 121.884 121.223 -0.256 0.000 2.131 265 L HA -0.109 4.234 4.340 0.004 0.000 0.206 265 L C 2.340 179.141 176.870 -0.114 0.000 1.087 265 L CA 0.764 55.474 54.840 -0.217 0.000 0.767 265 L CB -0.452 41.414 42.059 -0.323 0.000 0.917 265 L HN 0.139 nan 8.230 nan 0.000 0.441 266 N N 0.043 118.691 118.700 -0.086 0.000 2.334 266 N HA -0.159 4.583 4.740 0.004 0.000 0.187 266 N C 1.011 176.490 175.510 -0.052 0.000 1.016 266 N CA 1.040 54.059 53.050 -0.051 0.000 0.879 266 N CB 0.052 38.520 38.487 -0.032 0.000 0.965 266 N HN 0.267 nan 8.380 nan 0.000 0.438 267 S N 0.000 115.667 115.700 -0.054 0.000 2.498 267 S HA 0.000 4.472 4.470 0.004 0.000 0.327 267 S CA 0.000 58.177 58.200 -0.039 0.000 1.107 267 S CB 0.000 63.182 63.200 -0.030 0.000 0.593 267 S HN 0.000 nan 8.310 nan 0.000 0.517