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 2pky_1_X DATA FIRST_RESID 2 DATA SEQUENCE INAIRTPDQR FSNLDQYPFS PNYLDDLPGY PGLRAHYLDE GNSDAEDVFL DATA SEQUENCE CLHGEPTWSY LYRKMIPVFA ESGARVIAPD FFGFGKSDKP VDEEDYTFEF DATA SEQUENCE HRNFLLALIE RLDLRNITLV VQDWGGFLGL TLPMADPSRF KRLIIMNACL DATA SEQUENCE MTDPVTQPAF SAFVTQPADG FTAWKYDLVT PSDLRLDQFM KRWAPTLTEA DATA SEQUENCE EASAYAAPFP DTSYQAGVRK FPKMVAQRDQ ACIDISTEAI SFWQNDWNGQ DATA SEQUENCE TFMAIGMKDK LLGPDVMYPM KALINGCPEP LEIADAGHFV QEFGEQVARE DATA SEQUENCE ALKHFAET 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 I HA 0.000 nan 4.170 nan 0.000 0.288 2 I C 0.000 176.054 176.117 -0.106 0.000 1.063 2 I CA 0.000 61.235 61.300 -0.108 0.000 1.566 2 I CB 0.000 37.933 38.000 -0.112 0.000 1.214 3 N N 5.504 124.140 118.700 -0.107 0.000 2.438 3 N HA 0.589 5.329 4.740 -0.001 0.000 0.267 3 N C -0.450 174.994 175.510 -0.110 0.000 1.222 3 N CA 0.486 53.478 53.050 -0.097 0.000 0.930 3 N CB 0.549 38.980 38.487 -0.092 0.000 1.083 3 N HN 0.614 nan 8.380 nan 0.000 0.476 4 A N 3.990 126.754 122.820 -0.094 0.000 2.539 4 A HA 0.638 4.958 4.320 -0.001 0.000 0.296 4 A C -0.588 176.951 177.584 -0.075 0.000 1.073 4 A CA -0.824 51.163 52.037 -0.084 0.000 0.700 4 A CB 1.062 20.017 19.000 -0.076 0.000 1.296 4 A HN 0.679 nan 8.150 nan 0.000 0.405 5 I N -1.639 118.883 120.570 -0.081 0.000 2.957 5 I HA 0.852 5.022 4.170 -0.001 0.000 0.310 5 I C -0.380 175.756 176.117 0.032 0.000 1.063 5 I CA -1.055 60.189 61.300 -0.094 0.000 1.033 5 I CB 2.122 39.936 38.000 -0.311 0.000 1.230 5 I HN 0.737 nan 8.210 nan 0.000 0.447 6 R N 1.911 122.469 120.500 0.097 0.000 2.480 6 R HA 0.433 4.773 4.340 -0.001 0.000 0.306 6 R C -1.017 175.442 176.300 0.265 0.000 0.958 6 R CA -0.388 55.812 56.100 0.166 0.000 0.861 6 R CB 1.864 32.222 30.300 0.097 0.000 1.171 6 R HN 0.837 nan 8.270 nan 0.000 0.445 7 T N 6.925 121.621 114.554 0.237 0.000 2.817 7 T HA 0.122 4.471 4.350 -0.001 0.000 0.295 7 T C -2.283 172.438 174.700 0.035 0.000 0.958 7 T CA -0.649 61.484 62.100 0.054 0.000 1.157 7 T CB 0.705 69.513 68.868 -0.099 0.000 0.898 7 T HN 0.450 nan 8.240 nan 0.000 0.536 8 P HA 0.054 nan 4.420 nan 0.000 0.264 8 P C 0.701 177.986 177.300 -0.026 0.000 1.183 8 P CA -0.184 62.899 63.100 -0.030 0.000 0.763 8 P CB 0.502 32.159 31.700 -0.072 0.000 0.807 9 D N 1.961 122.398 120.400 0.063 0.000 2.190 9 D HA -0.186 4.454 4.640 -0.001 0.000 0.200 9 D C 1.514 177.869 176.300 0.091 0.000 0.992 9 D CA 1.323 55.417 54.000 0.157 0.000 0.854 9 D CB -0.037 40.834 40.800 0.120 0.000 0.936 9 D HN 0.455 nan 8.370 nan 0.000 0.462 10 Q N 0.350 120.138 119.800 -0.020 0.000 2.364 10 Q HA -0.048 4.291 4.340 -0.001 0.000 0.207 10 Q C 2.030 177.933 176.000 -0.162 0.000 0.970 10 Q CA 0.399 56.168 55.803 -0.057 0.000 0.888 10 Q CB -0.119 28.586 28.738 -0.055 0.000 0.951 10 Q HN 0.294 nan 8.270 nan 0.000 0.469 11 R N -0.284 120.005 120.500 -0.351 0.000 2.159 11 R HA -0.082 4.257 4.340 -0.001 0.000 0.237 11 R C 1.244 177.156 176.300 -0.646 0.000 1.131 11 R CA 0.804 56.535 56.100 -0.615 0.000 0.982 11 R CB -0.281 29.420 30.300 -0.998 0.000 0.868 11 R HN 0.289 nan 8.270 nan 0.000 0.453 12 F N 0.122 119.994 119.950 -0.130 0.000 2.664 12 F HA 0.091 4.617 4.527 -0.002 0.000 0.303 12 F C 2.102 177.889 175.800 -0.022 0.000 1.092 12 F CA 0.056 58.002 58.000 -0.089 0.000 1.305 12 F CB -0.185 38.762 39.000 -0.089 0.000 1.054 12 F HN -0.056 nan 8.300 nan 0.000 0.565 13 S N -0.036 115.707 115.700 0.073 0.000 2.382 13 S HA -0.204 4.265 4.470 -0.001 0.000 0.228 13 S C 1.413 176.046 174.600 0.055 0.000 1.027 13 S CA 1.524 59.762 58.200 0.062 0.000 0.991 13 S CB -0.419 62.791 63.200 0.016 0.000 0.823 13 S HN 0.355 nan 8.310 nan 0.000 0.469 14 N N 0.693 119.410 118.700 0.028 0.000 2.538 14 N HA 0.369 5.109 4.740 -0.001 0.000 0.291 14 N C -0.852 174.681 175.510 0.038 0.000 1.323 14 N CA -0.298 52.767 53.050 0.025 0.000 0.934 14 N CB -0.292 38.194 38.487 -0.002 0.000 1.255 14 N HN 0.399 nan 8.380 nan 0.000 0.509 15 L N 0.239 121.514 121.223 0.087 0.000 2.456 15 L HA 0.158 4.498 4.340 -0.001 0.000 0.272 15 L C 0.415 177.368 176.870 0.138 0.000 1.189 15 L CA -0.187 54.722 54.840 0.115 0.000 0.846 15 L CB 0.449 42.636 42.059 0.214 0.000 1.111 15 L HN 0.258 nan 8.230 nan 0.000 0.475 16 D N 3.027 123.521 120.400 0.156 0.000 2.198 16 D HA 0.148 4.787 4.640 -0.001 0.000 0.245 16 D C -0.016 176.404 176.300 0.199 0.000 1.079 16 D CA -0.187 53.898 54.000 0.143 0.000 0.854 16 D CB 0.701 41.567 40.800 0.109 0.000 1.148 16 D HN 0.506 nan 8.370 nan 0.000 0.456 17 Q N 1.995 121.838 119.800 0.071 0.000 2.435 17 Q HA -0.310 4.030 4.340 -0.001 0.000 0.312 17 Q C -1.373 174.602 176.000 -0.042 0.000 1.333 17 Q CA 0.847 56.631 55.803 -0.033 0.000 0.883 17 Q CB -2.531 26.171 28.738 -0.060 0.000 1.170 17 Q HN 0.668 nan 8.270 nan 0.000 0.443 18 Y N 0.787 121.002 120.300 -0.141 0.000 2.584 18 Y HA 0.376 4.925 4.550 -0.002 0.000 0.358 18 Y C -2.017 173.690 175.900 -0.322 0.000 1.028 18 Y CA -2.008 55.982 58.100 -0.184 0.000 1.148 18 Y CB 1.423 39.995 38.460 0.185 0.000 1.126 18 Y HN 0.089 nan 8.280 nan 0.000 0.658 19 P HA 0.073 nan 4.420 nan 0.000 0.255 19 P C -0.755 176.216 177.300 -0.548 0.000 1.357 19 P CA 0.284 63.059 63.100 -0.541 0.000 0.839 19 P CB -0.347 31.044 31.700 -0.515 0.000 1.356 20 F N 0.338 120.068 119.950 -0.367 0.000 2.411 20 F HA 0.264 4.791 4.527 0.001 0.000 0.350 20 F C 1.209 176.884 175.800 -0.208 0.000 1.114 20 F CA -0.727 57.053 58.000 -0.367 0.000 1.135 20 F CB 0.530 39.172 39.000 -0.597 0.000 1.120 20 F HN -0.263 nan 8.300 nan 0.000 0.495 21 S N 4.764 120.495 115.700 0.052 0.000 2.565 21 S HA 0.278 4.748 4.470 -0.001 0.000 0.276 21 S C -2.310 172.307 174.600 0.028 0.000 1.326 21 S CA -1.019 57.206 58.200 0.041 0.000 1.045 21 S CB 0.346 63.553 63.200 0.012 0.000 0.918 21 S HN 0.335 nan 8.310 nan 0.000 0.505 22 P HA 0.242 nan 4.420 nan 0.000 0.275 22 P C -1.030 176.082 177.300 -0.314 0.000 1.227 22 P CA -0.457 62.633 63.100 -0.016 0.000 0.781 22 P CB 0.518 32.209 31.700 -0.015 0.000 0.906 23 N N 2.052 120.326 118.700 -0.710 0.000 2.229 23 N HA 0.384 5.124 4.740 -0.001 0.000 0.298 23 N C -1.078 173.897 175.510 -0.892 0.000 1.114 23 N CA -0.282 52.293 53.050 -0.792 0.000 0.776 23 N CB 1.776 39.539 38.487 -1.206 0.000 1.501 23 N HN 0.375 nan 8.380 nan 0.000 0.474 24 Y N 0.262 120.532 120.300 -0.050 0.000 2.477 24 Y HA 0.507 5.056 4.550 -0.002 0.000 0.347 24 Y C -0.233 175.859 175.900 0.319 0.000 0.981 24 Y CA -0.757 57.455 58.100 0.187 0.000 1.033 24 Y CB 1.980 40.539 38.460 0.165 0.000 1.245 24 Y HN 0.182 nan 8.280 nan 0.000 0.455 25 L N 3.743 125.273 121.223 0.512 0.000 2.322 25 L HA 0.545 4.884 4.340 -0.001 0.000 0.281 25 L C -0.846 176.217 176.870 0.322 0.000 1.014 25 L CA -0.686 54.366 54.840 0.353 0.000 0.815 25 L CB 1.523 43.722 42.059 0.234 0.000 1.247 25 L HN 0.639 nan 8.230 nan 0.000 0.421 26 D N 1.187 121.732 120.400 0.241 0.000 2.350 26 D HA 0.133 4.773 4.640 -0.001 0.000 0.238 26 D C -0.354 176.054 176.300 0.180 0.000 0.989 26 D CA -0.320 53.805 54.000 0.208 0.000 0.921 26 D CB 2.033 42.925 40.800 0.154 0.000 1.297 26 D HN 0.580 nan 8.370 nan 0.000 0.490 27 D N 0.653 121.155 120.400 0.171 0.000 2.686 27 D HA -0.193 4.447 4.640 -0.001 0.000 0.235 27 D C -0.673 175.727 176.300 0.167 0.000 1.160 27 D CA 0.386 54.474 54.000 0.147 0.000 0.645 27 D CB -1.236 39.624 40.800 0.102 0.000 1.039 27 D HN 0.292 nan 8.370 nan 0.000 0.423 28 L N 0.240 121.605 121.223 0.237 0.000 2.456 28 L HA 0.300 4.640 4.340 -0.001 0.000 0.272 28 L C -1.313 175.737 176.870 0.299 0.000 1.189 28 L CA -1.540 53.455 54.840 0.258 0.000 0.846 28 L CB 0.187 42.432 42.059 0.311 0.000 1.111 28 L HN 0.105 nan 8.230 nan 0.000 0.475 29 P HA 0.042 nan 4.420 nan 0.000 0.266 29 P C 0.688 178.091 177.300 0.170 0.000 1.215 29 P CA 0.525 63.722 63.100 0.162 0.000 0.763 29 P CB 1.028 32.796 31.700 0.113 0.000 0.806 30 G N 2.825 111.620 108.800 -0.007 0.000 2.175 30 G HA2 -0.259 3.701 3.960 -0.001 0.000 0.244 30 G HA3 -0.259 3.701 3.960 -0.001 0.000 0.244 30 G C -0.158 174.327 174.900 -0.691 0.000 0.982 30 G CA -0.305 44.605 45.100 -0.315 0.000 0.641 30 G HN 0.523 nan 8.290 nan 0.000 0.527 31 Y N 1.317 121.636 120.300 0.031 0.000 2.516 31 Y HA 0.378 4.928 4.550 -0.001 0.000 0.341 31 Y C -2.059 173.822 175.900 -0.032 0.000 0.912 31 Y CA -1.904 56.181 58.100 -0.024 0.000 1.167 31 Y CB 1.030 39.503 38.460 0.023 0.000 1.195 31 Y HN 0.098 nan 8.280 nan 0.000 0.610 32 P HA 0.100 nan 4.420 nan 0.000 0.267 32 P C 1.074 178.377 177.300 0.004 0.000 1.205 32 P CA 1.340 64.454 63.100 0.024 0.000 0.765 32 P CB 1.409 33.105 31.700 -0.008 0.000 0.828 33 G N 2.240 111.055 108.800 0.024 0.000 2.205 33 G HA2 -0.229 3.730 3.960 -0.001 0.000 0.261 33 G HA3 -0.229 3.730 3.960 -0.001 0.000 0.261 33 G C -0.114 174.790 174.900 0.006 0.000 0.980 33 G CA -0.143 44.962 45.100 0.009 0.000 0.632 33 G HN 0.489 nan 8.290 nan 0.000 0.533 34 L N 0.595 121.816 121.223 -0.004 0.000 2.295 34 L HA 0.605 4.945 4.340 -0.001 0.000 0.285 34 L C 0.786 177.776 176.870 0.199 0.000 1.035 34 L CA -0.879 53.933 54.840 -0.046 0.000 0.806 34 L CB 1.619 43.366 42.059 -0.519 0.000 1.214 34 L HN 0.195 nan 8.230 nan 0.000 0.426 35 R N 2.614 123.289 120.500 0.293 0.000 2.294 35 R HA 0.712 5.052 4.340 -0.001 0.000 0.319 35 R C -0.831 175.839 176.300 0.617 0.000 0.984 35 R CA -0.406 55.934 56.100 0.400 0.000 0.861 35 R CB 1.527 31.962 30.300 0.225 0.000 1.104 35 R HN 0.748 nan 8.270 nan 0.000 0.451 36 A N 4.028 127.200 122.820 0.586 0.000 2.317 36 A HA 0.269 4.589 4.320 -0.001 0.000 0.327 36 A C -1.114 176.771 177.584 0.501 0.000 1.178 36 A CA -0.640 51.642 52.037 0.408 0.000 0.817 36 A CB 0.815 19.933 19.000 0.196 0.000 1.189 36 A HN 0.885 nan 8.150 nan 0.000 0.489 37 H N 1.726 120.975 119.070 0.298 0.000 2.467 37 H HA 0.578 5.134 4.556 -0.001 0.000 0.331 37 H C -1.618 173.814 175.328 0.173 0.000 1.120 37 H CA -0.112 55.977 56.048 0.068 0.000 1.270 37 H CB 1.079 30.838 29.762 -0.004 0.000 1.466 37 H HN 0.721 nan 8.280 nan 0.000 0.504 38 Y N 2.656 122.522 120.300 -0.724 0.000 2.544 38 Y HA 0.426 4.976 4.550 0.000 0.000 0.342 38 Y C -1.845 173.671 175.900 -0.641 0.000 1.062 38 Y CA -1.413 56.357 58.100 -0.549 0.000 1.023 38 Y CB 0.786 39.096 38.460 -0.251 0.000 1.308 38 Y HN 0.395 nan 8.280 nan 0.000 0.457 39 L N 2.973 123.983 121.223 -0.355 0.000 2.375 39 L HA 0.451 4.790 4.340 -0.001 0.000 0.271 39 L C -0.699 176.093 176.870 -0.130 0.000 1.107 39 L CA -0.324 54.342 54.840 -0.290 0.000 0.806 39 L CB 1.010 42.922 42.059 -0.244 0.000 1.146 39 L HN 0.736 nan 8.230 nan 0.000 0.447 40 D N 1.910 122.224 120.400 -0.145 0.000 2.336 40 D HA 0.263 4.903 4.640 -0.001 0.000 0.248 40 D C -0.848 175.420 176.300 -0.054 0.000 1.326 40 D CA -0.266 53.716 54.000 -0.031 0.000 0.973 40 D CB 1.018 41.844 40.800 0.044 0.000 1.255 40 D HN 0.349 nan 8.370 nan 0.000 0.558 41 E N 0.806 120.971 120.200 -0.058 0.000 2.339 41 E HA 0.724 5.073 4.350 -0.001 0.000 0.262 41 E C 0.711 177.305 176.600 -0.010 0.000 0.934 41 E CA -0.597 55.778 56.400 -0.042 0.000 0.802 41 E CB 1.552 31.195 29.700 -0.095 0.000 1.275 41 E HN 0.638 nan 8.360 nan 0.000 0.427 42 G N 1.709 110.512 108.800 0.006 0.000 2.782 42 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.228 42 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.228 42 G C -0.092 174.818 174.900 0.017 0.000 1.372 42 G CA -0.210 44.901 45.100 0.018 0.000 0.862 42 G HN 0.535 nan 8.290 nan 0.000 0.547 43 N N 0.382 119.094 118.700 0.021 0.000 2.429 43 N HA 0.253 4.992 4.740 -0.001 0.000 0.271 43 N C 1.952 177.468 175.510 0.011 0.000 1.272 43 N CA 1.060 54.120 53.050 0.015 0.000 0.921 43 N CB 0.812 39.309 38.487 0.017 0.000 1.128 43 N HN 1.213 nan 8.380 nan 0.000 0.481 44 S N 2.123 117.828 115.700 0.007 0.000 2.442 44 S HA -0.114 4.355 4.470 -0.001 0.000 0.236 44 S C 0.561 175.159 174.600 -0.003 0.000 1.007 44 S CA 0.886 59.088 58.200 0.004 0.000 0.965 44 S CB 0.073 63.277 63.200 0.007 0.000 0.773 44 S HN 0.577 nan 8.310 nan 0.000 0.504 45 D N 1.984 122.382 120.400 -0.003 0.000 2.340 45 D HA 0.460 5.100 4.640 -0.001 0.000 0.217 45 D C 0.732 177.026 176.300 -0.010 0.000 1.081 45 D CA 0.290 54.285 54.000 -0.008 0.000 0.842 45 D CB 0.146 40.943 40.800 -0.006 0.000 0.934 45 D HN 0.571 nan 8.370 nan 0.000 0.511 46 A N 1.702 124.519 122.820 -0.005 0.000 2.492 46 A HA 0.049 4.368 4.320 -0.001 0.000 0.236 46 A C 1.714 179.286 177.584 -0.020 0.000 1.078 46 A CA -0.107 51.929 52.037 -0.001 0.000 0.773 46 A CB 0.572 19.583 19.000 0.019 0.000 1.023 46 A HN 0.117 nan 8.150 nan 0.000 0.504 47 E N 1.338 121.525 120.200 -0.022 0.000 2.001 47 E HA -0.126 4.223 4.350 -0.001 0.000 0.193 47 E C -0.486 176.070 176.600 -0.073 0.000 0.994 47 E CA 1.154 57.526 56.400 -0.046 0.000 0.815 47 E CB -0.791 28.884 29.700 -0.041 0.000 0.770 47 E HN 0.648 nan 8.360 nan 0.000 0.453 48 D N 1.160 121.518 120.400 -0.069 0.000 2.345 48 D HA 0.261 4.900 4.640 -0.001 0.000 0.247 48 D C -0.565 175.667 176.300 -0.113 0.000 1.108 48 D CA -0.237 53.680 54.000 -0.137 0.000 0.894 48 D CB 2.223 42.929 40.800 -0.157 0.000 1.203 48 D HN 0.010 nan 8.370 nan 0.000 0.430 49 V N 3.036 122.823 119.914 -0.212 0.000 2.487 49 V HA 0.345 4.464 4.120 -0.001 0.000 0.298 49 V C -1.244 174.684 176.094 -0.277 0.000 1.028 49 V CA -0.735 61.474 62.300 -0.152 0.000 0.860 49 V CB 0.969 32.705 31.823 -0.146 0.000 0.991 49 V HN 0.310 nan 8.190 nan 0.000 0.427 50 F N 6.990 126.804 119.950 -0.226 0.000 2.390 50 F HA 0.486 5.012 4.527 -0.001 0.000 0.361 50 F C 0.006 175.651 175.800 -0.259 0.000 1.124 50 F CA -0.396 57.409 58.000 -0.326 0.000 1.149 50 F CB 1.461 40.106 39.000 -0.592 0.000 1.160 50 F HN 0.344 nan 8.300 nan 0.000 0.501 51 L N 5.595 126.749 121.223 -0.115 0.000 2.259 51 L HA 0.455 4.795 4.340 -0.001 0.000 0.288 51 L C -0.955 175.821 176.870 -0.156 0.000 1.051 51 L CA -0.315 54.447 54.840 -0.130 0.000 0.824 51 L CB 0.092 42.079 42.059 -0.120 0.000 1.206 51 L HN 0.611 nan 8.230 nan 0.000 0.429 52 C N 6.312 125.451 119.300 -0.268 0.000 2.239 52 C HA 0.521 4.980 4.460 -0.001 0.000 0.325 52 C C 0.103 174.828 174.990 -0.441 0.000 1.231 52 C CA -1.021 57.652 59.018 -0.575 0.000 1.652 52 C CB -0.358 26.740 27.740 -1.069 0.000 2.284 52 C HN 0.642 nan 8.230 nan 0.000 0.499 53 L N 4.690 125.798 121.223 -0.191 0.000 2.305 53 L HA 0.446 4.785 4.340 -0.001 0.000 0.284 53 L C 0.447 177.496 176.870 0.298 0.000 1.013 53 L CA -0.391 54.437 54.840 -0.019 0.000 0.819 53 L CB 0.738 42.776 42.059 -0.034 0.000 1.227 53 L HN 0.822 nan 8.230 nan 0.000 0.417 54 H N 1.278 120.563 119.070 0.358 0.000 2.534 54 H HA 0.804 5.360 4.556 -0.000 0.000 0.364 54 H C 0.177 175.710 175.328 0.341 0.000 1.328 54 H CA -0.184 56.112 56.048 0.413 0.000 1.415 54 H CB 1.168 31.177 29.762 0.411 0.000 1.573 54 H HN 0.547 nan 8.280 nan 0.000 0.601 55 G N -0.724 108.306 108.800 0.383 0.000 3.252 55 G HA2 0.331 4.290 3.960 -0.001 0.000 0.181 55 G HA3 0.331 4.290 3.960 -0.001 0.000 0.181 55 G C -0.929 174.179 174.900 0.347 0.000 1.187 55 G CA -0.806 44.402 45.100 0.180 0.000 0.886 55 G HN 0.782 nan 8.290 nan 0.000 0.615 56 E N 0.906 121.303 120.200 0.328 0.000 2.301 56 E HA 0.488 4.837 4.350 -0.001 0.000 0.275 56 E C -2.253 174.756 176.600 0.682 0.000 1.030 56 E CA -2.118 54.599 56.400 0.527 0.000 0.852 56 E CB 1.795 31.862 29.700 0.612 0.000 1.060 56 E HN 0.139 nan 8.360 nan 0.000 0.401 57 P HA 0.169 nan 4.420 nan 0.000 0.206 57 P C -0.888 176.766 177.300 0.591 0.000 1.867 57 P CA -0.324 63.050 63.100 0.456 0.000 0.991 57 P CB 0.324 32.007 31.700 -0.029 0.000 1.822 58 T N -2.702 112.245 114.554 0.655 0.000 2.780 58 T HA 0.788 5.137 4.350 -0.001 0.000 0.263 58 T C -0.345 174.702 174.700 0.577 0.000 0.993 58 T CA -0.466 62.028 62.100 0.657 0.000 1.010 58 T CB 1.121 70.269 68.868 0.466 0.000 1.642 58 T HN 0.317 nan 8.240 nan 0.000 0.587 59 W N -1.567 119.734 121.300 0.001 0.000 2.803 59 W HA 0.435 5.094 4.660 -0.002 0.000 0.424 59 W C 1.145 177.671 176.519 0.011 0.000 1.092 59 W CA -0.091 56.952 57.345 -0.504 0.000 1.184 59 W CB 0.198 29.606 29.460 -0.086 0.000 1.470 59 W HN 0.812 nan 8.180 nan 0.000 0.598 60 S N -0.238 115.625 115.700 0.271 0.000 2.440 60 S HA -0.327 4.142 4.470 -0.001 0.000 0.238 60 S C 1.516 176.144 174.600 0.047 0.000 1.010 60 S CA 1.703 60.074 58.200 0.285 0.000 0.972 60 S CB -1.014 62.411 63.200 0.375 0.000 0.774 60 S HN 0.448 nan 8.310 nan 0.000 0.501 61 Y N 1.906 121.725 120.300 -0.802 0.000 2.228 61 Y HA -0.152 4.398 4.550 -0.001 0.000 0.285 61 Y C 2.054 177.775 175.900 -0.298 0.000 1.178 61 Y CA 1.408 59.010 58.100 -0.830 0.000 1.202 61 Y CB -0.492 36.832 38.460 -1.893 0.000 0.974 61 Y HN 0.353 nan 8.280 nan 0.000 0.527 62 L N -0.838 120.333 121.223 -0.087 0.000 2.265 62 L HA -0.219 4.121 4.340 -0.001 0.000 0.215 62 L C 0.996 177.698 176.870 -0.279 0.000 1.117 62 L CA 1.794 56.594 54.840 -0.066 0.000 0.782 62 L CB -0.785 41.248 42.059 -0.043 0.000 0.914 62 L HN 0.286 nan 8.230 nan 0.000 0.441 63 Y N -0.634 119.650 120.300 -0.026 0.000 2.485 63 Y HA 0.149 4.698 4.550 -0.001 0.000 0.260 63 Y C 2.098 177.915 175.900 -0.137 0.000 1.173 63 Y CA 0.041 58.115 58.100 -0.044 0.000 1.252 63 Y CB -0.304 38.152 38.460 -0.007 0.000 1.123 63 Y HN 0.236 nan 8.280 nan 0.000 0.524 64 R N 0.489 120.953 120.500 -0.061 0.000 2.139 64 R HA -0.187 4.153 4.340 -0.001 0.000 0.243 64 R C 1.193 177.516 176.300 0.038 0.000 1.145 64 R CA 1.779 57.902 56.100 0.038 0.000 0.976 64 R CB -0.401 29.837 30.300 -0.102 0.000 0.866 64 R HN 0.235 nan 8.270 nan 0.000 0.449 65 K N -0.039 120.326 120.400 -0.058 0.000 2.314 65 K HA 0.139 4.458 4.320 -0.001 0.000 0.198 65 K C 2.045 178.561 176.600 -0.140 0.000 1.045 65 K CA 0.857 57.097 56.287 -0.078 0.000 0.988 65 K CB 0.149 32.596 32.500 -0.088 0.000 0.783 65 K HN 0.259 nan 8.250 nan 0.000 0.484 66 M N 0.213 119.718 119.600 -0.157 0.000 2.429 66 M HA 0.040 4.519 4.480 -0.001 0.000 0.265 66 M C 2.030 178.006 176.300 -0.540 0.000 1.120 66 M CA 0.983 56.044 55.300 -0.397 0.000 1.173 66 M CB -0.179 32.315 32.600 -0.177 0.000 1.343 66 M HN 0.013 nan 8.290 nan 0.000 0.464 67 I N 0.905 121.329 120.570 -0.244 0.000 2.151 67 I HA -0.256 3.913 4.170 -0.001 0.000 0.243 67 I C -0.652 175.356 176.117 -0.182 0.000 1.080 67 I CA 1.833 63.002 61.300 -0.219 0.000 1.339 67 I CB -1.676 36.044 38.000 -0.466 0.000 1.039 67 I HN 0.154 nan 8.210 nan 0.000 0.409 68 P HA -0.101 nan 4.420 nan 0.000 0.218 68 P C 1.896 179.120 177.300 -0.127 0.000 1.149 68 P CA 1.062 64.133 63.100 -0.049 0.000 0.817 68 P CB 0.021 31.722 31.700 0.003 0.000 0.785 69 V N -1.151 118.610 119.914 -0.255 0.000 2.270 69 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 69 V C 2.162 178.101 176.094 -0.259 0.000 1.043 69 V CA 1.818 63.940 62.300 -0.297 0.000 1.014 69 V CB -1.417 30.138 31.823 -0.447 0.000 0.645 69 V HN -0.042 nan 8.190 nan 0.000 0.447 70 F N 1.093 120.851 119.950 -0.320 0.000 2.134 70 F HA -0.108 4.419 4.527 -0.001 0.000 0.299 70 F C 2.499 178.127 175.800 -0.287 0.000 1.097 70 F CA 1.005 58.677 58.000 -0.547 0.000 1.264 70 F CB -1.562 36.915 39.000 -0.872 0.000 1.001 70 F HN 0.103 nan 8.300 nan 0.000 0.479 71 A N -0.202 122.618 122.820 -0.001 0.000 1.908 71 A HA -0.178 4.141 4.320 -0.001 0.000 0.218 71 A C 2.195 179.785 177.584 0.011 0.000 1.181 71 A CA 1.679 53.723 52.037 0.011 0.000 0.627 71 A CB -0.632 18.369 19.000 0.001 0.000 0.818 71 A HN 0.276 nan 8.150 nan 0.000 0.445 72 E N 0.295 120.487 120.200 -0.012 0.000 2.338 72 E HA -0.104 4.246 4.350 -0.001 0.000 0.197 72 E C 2.217 178.823 176.600 0.010 0.000 1.007 72 E CA 1.137 57.533 56.400 -0.007 0.000 0.849 72 E CB -0.247 29.438 29.700 -0.025 0.000 0.774 72 E HN 0.768 nan 8.360 nan 0.000 0.506 73 S N -0.958 114.756 115.700 0.023 0.000 2.561 73 S HA 0.078 4.548 4.470 -0.001 0.000 0.225 73 S C 1.521 176.166 174.600 0.075 0.000 0.977 73 S CA 0.830 59.064 58.200 0.058 0.000 0.926 73 S CB 0.211 63.468 63.200 0.096 0.000 0.769 73 S HN 0.257 nan 8.310 nan 0.000 0.533 74 G N 0.101 108.939 108.800 0.065 0.000 2.144 74 G HA2 0.040 3.999 3.960 -0.001 0.000 0.218 74 G HA3 0.040 3.999 3.960 -0.001 0.000 0.218 74 G C 0.123 175.073 174.900 0.084 0.000 0.988 74 G CA -0.126 45.011 45.100 0.061 0.000 0.659 74 G HN 1.189 nan 8.290 nan 0.000 0.522 75 A N -0.334 122.564 122.820 0.130 0.000 2.269 75 A HA 0.882 5.202 4.320 -0.001 0.000 0.319 75 A C 0.559 178.220 177.584 0.128 0.000 1.110 75 A CA 0.011 52.155 52.037 0.179 0.000 0.847 75 A CB 0.804 20.065 19.000 0.435 0.000 1.161 75 A HN 0.709 nan 8.150 nan 0.000 0.497 76 R N 0.201 120.764 120.500 0.104 0.000 2.500 76 R HA 0.578 4.917 4.340 -0.001 0.000 0.275 76 R C -1.566 174.789 176.300 0.093 0.000 1.051 76 R CA -0.195 55.941 56.100 0.060 0.000 1.088 76 R CB 0.814 31.122 30.300 0.014 0.000 1.063 76 R HN 0.449 nan 8.270 nan 0.000 0.511 77 V N 5.649 125.588 119.914 0.042 0.000 2.577 77 V HA 0.417 4.537 4.120 -0.001 0.000 0.303 77 V C -0.505 175.571 176.094 -0.030 0.000 1.042 77 V CA -0.842 61.475 62.300 0.029 0.000 0.872 77 V CB 1.821 33.649 31.823 0.008 0.000 0.998 77 V HN 0.630 nan 8.190 nan 0.000 0.423 78 I N 3.788 124.329 120.570 -0.049 0.000 2.406 78 I HA 0.756 4.926 4.170 -0.001 0.000 0.290 78 I C 0.160 176.221 176.117 -0.094 0.000 0.999 78 I CA -0.467 60.802 61.300 -0.052 0.000 1.124 78 I CB 1.830 39.775 38.000 -0.092 0.000 1.289 78 I HN 0.755 nan 8.210 nan 0.000 0.441 79 A N 9.238 132.020 122.820 -0.063 0.000 2.605 79 A HA 0.724 5.043 4.320 -0.001 0.000 0.293 79 A C -2.749 174.857 177.584 0.036 0.000 1.216 79 A CA -1.184 50.814 52.037 -0.064 0.000 0.742 79 A CB 0.939 19.892 19.000 -0.078 0.000 1.170 79 A HN 0.366 nan 8.150 nan 0.000 0.443 80 P HA 0.396 nan 4.420 nan 0.000 0.282 80 P C -1.153 176.278 177.300 0.218 0.000 1.249 80 P CA -0.117 63.040 63.100 0.094 0.000 0.806 80 P CB 1.344 33.020 31.700 -0.041 0.000 0.984 81 D N 1.959 122.560 120.400 0.335 0.000 2.232 81 D HA 0.276 4.916 4.640 -0.001 0.000 0.242 81 D C 0.296 176.812 176.300 0.360 0.000 1.093 81 D CA -0.111 54.194 54.000 0.508 0.000 0.845 81 D CB 0.210 41.324 40.800 0.524 0.000 1.124 81 D HN 0.158 nan 8.370 nan 0.000 0.467 82 F N 1.179 121.463 119.950 0.556 0.000 2.595 82 F HA 0.043 4.569 4.527 -0.001 0.000 0.359 82 F C 1.097 177.060 175.800 0.271 0.000 1.147 82 F CA -0.054 58.058 58.000 0.187 0.000 1.341 82 F CB 0.114 39.199 39.000 0.142 0.000 1.104 82 F HN 0.206 nan 8.300 nan 0.000 0.603 83 F N 1.472 121.610 119.950 0.313 0.000 2.607 83 F HA 0.326 4.852 4.527 -0.001 0.000 0.374 83 F C 1.310 177.578 175.800 0.781 0.000 1.104 83 F CA 0.674 58.915 58.000 0.401 0.000 1.296 83 F CB -0.264 38.908 39.000 0.285 0.000 1.085 83 F HN 0.641 nan 8.300 nan 0.000 0.584 84 G N 1.614 110.850 108.800 0.727 0.000 2.194 84 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.236 84 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.236 84 G C -0.321 174.482 174.900 -0.161 0.000 0.987 84 G CA -0.394 44.892 45.100 0.310 0.000 0.635 84 G HN 0.467 nan 8.290 nan 0.000 0.520 85 F N -0.585 119.627 119.950 0.438 0.000 2.629 85 F HA 0.662 5.188 4.527 -0.001 0.000 0.316 85 F C 1.290 177.125 175.800 0.059 0.000 1.081 85 F CA 0.235 58.443 58.000 0.347 0.000 0.954 85 F CB 1.110 40.457 39.000 0.578 0.000 1.337 85 F HN 0.964 nan 8.300 nan 0.000 0.474 86 G N 1.658 110.377 108.800 -0.135 0.000 2.651 86 G HA2 -0.341 3.618 3.960 -0.001 0.000 0.315 86 G HA3 -0.341 3.618 3.960 -0.001 0.000 0.315 86 G C 0.606 175.172 174.900 -0.557 0.000 1.258 86 G CA 0.688 45.390 45.100 -0.663 0.000 1.002 86 G HN 0.700 nan 8.290 nan 0.000 0.551 87 K N 0.678 120.828 120.400 -0.417 0.000 2.387 87 K HA 0.366 4.686 4.320 -0.001 0.000 0.198 87 K C 0.900 177.558 176.600 0.098 0.000 1.022 87 K CA 0.257 56.312 56.287 -0.386 0.000 1.128 87 K CB 0.461 32.422 32.500 -0.899 0.000 0.853 87 K HN 0.271 nan 8.250 nan 0.000 0.523 88 S N 1.537 117.372 115.700 0.224 0.000 2.603 88 S HA 0.070 4.540 4.470 -0.001 0.000 0.268 88 S C -0.022 174.797 174.600 0.364 0.000 1.317 88 S CA -0.560 57.853 58.200 0.356 0.000 1.012 88 S CB 0.713 64.101 63.200 0.313 0.000 0.926 88 S HN 0.120 nan 8.310 nan 0.000 0.539 89 D N 1.666 122.334 120.400 0.446 0.000 2.378 89 D HA 0.173 4.812 4.640 -0.001 0.000 0.238 89 D C -0.180 176.330 176.300 0.349 0.000 1.180 89 D CA 0.536 54.730 54.000 0.322 0.000 0.895 89 D CB 0.351 41.281 40.800 0.218 0.000 1.192 89 D HN 0.326 nan 8.370 nan 0.000 0.438 90 K N 1.604 122.133 120.400 0.215 0.000 2.621 90 K HA 0.310 4.630 4.320 -0.001 0.000 0.233 90 K C -2.603 174.060 176.600 0.106 0.000 0.972 90 K CA -1.578 54.846 56.287 0.229 0.000 0.988 90 K CB 2.053 34.691 32.500 0.230 0.000 1.187 90 K HN 0.084 nan 8.250 nan 0.000 0.471 91 P HA -0.146 nan 4.420 nan 0.000 0.263 91 P C 0.978 178.280 177.300 0.003 0.000 1.175 91 P CA -0.004 63.017 63.100 -0.132 0.000 0.761 91 P CB 0.638 32.002 31.700 -0.560 0.000 0.794 92 V N -0.455 119.420 119.914 -0.064 0.000 3.235 92 V HA 0.116 4.236 4.120 -0.001 0.000 0.259 92 V C 0.296 176.372 176.094 -0.031 0.000 1.133 92 V CA 1.076 63.344 62.300 -0.054 0.000 1.128 92 V CB -0.508 31.251 31.823 -0.106 0.000 0.757 92 V HN 0.251 nan 8.190 nan 0.000 0.469 93 D N 1.139 121.511 120.400 -0.048 0.000 2.233 93 D HA 0.288 4.927 4.640 -0.001 0.000 0.240 93 D C 0.853 177.163 176.300 0.017 0.000 1.074 93 D CA -0.176 53.797 54.000 -0.046 0.000 0.838 93 D CB 1.890 42.638 40.800 -0.088 0.000 1.124 93 D HN 0.354 nan 8.370 nan 0.000 0.475 94 E N 1.344 121.563 120.200 0.032 0.000 2.160 94 E HA -0.225 4.125 4.350 -0.001 0.000 0.195 94 E C 1.485 178.122 176.600 0.062 0.000 0.991 94 E CA 0.921 57.368 56.400 0.078 0.000 0.810 94 E CB 0.172 29.864 29.700 -0.013 0.000 0.742 94 E HN 0.615 nan 8.360 nan 0.000 0.466 95 E N 0.949 121.138 120.200 -0.019 0.000 2.338 95 E HA -0.194 4.156 4.350 -0.001 0.000 0.197 95 E C 1.047 177.569 176.600 -0.130 0.000 1.007 95 E CA 1.048 57.419 56.400 -0.049 0.000 0.849 95 E CB 0.016 29.688 29.700 -0.047 0.000 0.774 95 E HN 0.110 nan 8.360 nan 0.000 0.506 96 D N 0.120 120.370 120.400 -0.251 0.000 2.317 96 D HA -0.041 4.598 4.640 -0.001 0.000 0.211 96 D C -0.399 175.384 176.300 -0.860 0.000 0.966 96 D CA 0.625 54.314 54.000 -0.518 0.000 0.876 96 D CB -0.051 40.358 40.800 -0.650 0.000 0.927 96 D HN 0.268 nan 8.370 nan 0.000 0.519 97 Y N 0.582 120.545 120.300 -0.561 0.000 2.365 97 Y HA 0.313 4.862 4.550 -0.001 0.000 0.340 97 Y C 1.115 176.852 175.900 -0.271 0.000 1.016 97 Y CA -0.377 57.354 58.100 -0.614 0.000 1.196 97 Y CB 0.996 39.194 38.460 -0.437 0.000 1.167 97 Y HN -0.250 nan 8.280 nan 0.000 0.509 98 T N -1.025 113.522 114.554 -0.012 0.000 2.841 98 T HA 0.265 4.615 4.350 -0.001 0.000 0.296 98 T C 0.305 175.200 174.700 0.324 0.000 1.166 98 T CA -0.782 61.428 62.100 0.183 0.000 1.007 98 T CB 0.785 69.764 68.868 0.184 0.000 1.253 98 T HN 0.398 nan 8.240 nan 0.000 0.511 99 F N 1.240 121.356 119.950 0.277 0.000 2.065 99 F HA -0.076 4.451 4.527 -0.001 0.000 0.298 99 F C 2.459 178.469 175.800 0.349 0.000 1.112 99 F CA 2.078 60.296 58.000 0.364 0.000 1.212 99 F CB -0.170 39.038 39.000 0.346 0.000 0.975 99 F HN 0.764 nan 8.300 nan 0.000 0.476 100 E N -0.664 119.807 120.200 0.453 0.000 2.106 100 E HA -0.247 4.102 4.350 -0.001 0.000 0.192 100 E C 2.185 178.970 176.600 0.308 0.000 0.984 100 E CA 1.356 57.960 56.400 0.340 0.000 0.806 100 E CB -0.636 29.243 29.700 0.298 0.000 0.750 100 E HN 0.514 nan 8.360 nan 0.000 0.458 101 F N 1.857 121.897 119.950 0.150 0.000 2.091 101 F HA -0.284 4.242 4.527 -0.001 0.000 0.299 101 F C 2.364 178.324 175.800 0.267 0.000 1.103 101 F CA 1.833 59.929 58.000 0.161 0.000 1.228 101 F CB -0.126 38.829 39.000 -0.076 0.000 0.984 101 F HN 0.077 nan 8.300 nan 0.000 0.477 102 H N -0.289 118.979 119.070 0.330 0.000 2.395 102 H HA -0.029 4.527 4.556 -0.001 0.000 0.299 102 H C 2.456 177.925 175.328 0.234 0.000 1.070 102 H CA 1.555 57.728 56.048 0.207 0.000 1.356 102 H CB -0.509 29.230 29.762 -0.038 0.000 1.401 102 H HN 0.308 nan 8.280 nan 0.000 0.524 103 R N 0.813 121.432 120.500 0.200 0.000 2.070 103 R HA -0.111 4.228 4.340 -0.001 0.000 0.233 103 R C 1.789 178.194 176.300 0.174 0.000 1.137 103 R CA 1.376 57.550 56.100 0.124 0.000 0.945 103 R CB 0.131 30.438 30.300 0.012 0.000 0.845 103 R HN 0.167 nan 8.270 nan 0.000 0.430 104 N N 0.282 119.116 118.700 0.224 0.000 2.289 104 N HA -0.181 4.558 4.740 -0.001 0.000 0.184 104 N C 1.399 177.039 175.510 0.216 0.000 1.016 104 N CA 1.070 54.264 53.050 0.240 0.000 0.872 104 N CB -0.418 38.248 38.487 0.298 0.000 0.973 104 N HN 0.240 nan 8.380 nan 0.000 0.433 105 F N 1.598 121.530 119.950 -0.030 0.000 2.102 105 F HA -0.071 4.456 4.527 -0.001 0.000 0.298 105 F C 1.914 177.619 175.800 -0.160 0.000 1.105 105 F CA 1.129 58.904 58.000 -0.375 0.000 1.239 105 F CB -0.480 38.220 39.000 -0.500 0.000 0.991 105 F HN -0.070 nan 8.300 nan 0.000 0.474 106 L N -0.106 120.938 121.223 -0.298 0.000 2.017 106 L HA -0.229 4.111 4.340 -0.001 0.000 0.208 106 L C 2.585 179.289 176.870 -0.278 0.000 1.073 106 L CA 1.286 55.886 54.840 -0.400 0.000 0.745 106 L CB -0.850 41.180 42.059 -0.050 0.000 0.894 106 L HN 0.237 nan 8.230 nan 0.000 0.432 107 L N -0.360 120.799 121.223 -0.107 0.000 2.042 107 L HA -0.219 4.121 4.340 -0.001 0.000 0.210 107 L C 2.889 179.701 176.870 -0.097 0.000 1.076 107 L CA 1.272 56.081 54.840 -0.053 0.000 0.749 107 L CB -0.777 41.294 42.059 0.020 0.000 0.893 107 L HN 0.253 nan 8.230 nan 0.000 0.432 108 A N -0.059 122.698 122.820 -0.106 0.000 1.933 108 A HA -0.216 4.104 4.320 -0.001 0.000 0.218 108 A C 2.302 179.770 177.584 -0.194 0.000 1.175 108 A CA 1.678 53.662 52.037 -0.087 0.000 0.628 108 A CB -0.690 18.320 19.000 0.016 0.000 0.814 108 A HN 0.426 nan 8.150 nan 0.000 0.444 109 L N -0.609 120.381 121.223 -0.388 0.000 2.056 109 L HA -0.108 4.232 4.340 -0.001 0.000 0.207 109 L C 2.321 178.986 176.870 -0.342 0.000 1.078 109 L CA 1.487 56.055 54.840 -0.454 0.000 0.749 109 L CB -0.240 41.365 42.059 -0.757 0.000 0.901 109 L HN 0.413 nan 8.230 nan 0.000 0.433 110 I N -0.071 120.327 120.570 -0.286 0.000 2.179 110 I HA -0.265 3.905 4.170 -0.001 0.000 0.242 110 I C 2.547 178.558 176.117 -0.176 0.000 1.088 110 I CA 1.153 62.320 61.300 -0.222 0.000 1.357 110 I CB -0.397 37.507 38.000 -0.159 0.000 1.051 110 I HN 0.320 nan 8.210 nan 0.000 0.409 111 E N 0.503 120.624 120.200 -0.133 0.000 2.077 111 E HA -0.261 4.089 4.350 -0.001 0.000 0.193 111 E C 2.176 178.720 176.600 -0.094 0.000 0.989 111 E CA 1.126 57.471 56.400 -0.093 0.000 0.800 111 E CB -0.407 29.260 29.700 -0.054 0.000 0.746 111 E HN 0.334 nan 8.360 nan 0.000 0.452 112 R N 1.186 121.621 120.500 -0.109 0.000 2.081 112 R HA -0.052 4.288 4.340 -0.001 0.000 0.235 112 R C 2.195 178.430 176.300 -0.109 0.000 1.131 112 R CA 1.090 57.135 56.100 -0.092 0.000 0.960 112 R CB -0.503 29.744 30.300 -0.089 0.000 0.856 112 R HN 0.161 nan 8.270 nan 0.000 0.436 113 L N 0.104 121.228 121.223 -0.166 0.000 2.558 113 L HA 0.120 4.459 4.340 -0.001 0.000 0.225 113 L C 0.171 176.961 176.870 -0.133 0.000 1.128 113 L CA 0.373 55.114 54.840 -0.165 0.000 0.868 113 L CB -0.307 41.599 42.059 -0.255 0.000 1.006 113 L HN 0.292 nan 8.230 nan 0.000 0.454 114 D N 1.296 121.620 120.400 -0.128 0.000 2.697 114 D HA -0.206 4.433 4.640 -0.001 0.000 0.238 114 D C -0.210 176.005 176.300 -0.141 0.000 1.152 114 D CA 0.464 54.395 54.000 -0.115 0.000 0.666 114 D CB -0.936 39.815 40.800 -0.082 0.000 1.037 114 D HN 0.135 nan 8.370 nan 0.000 0.423 115 L N 1.032 122.144 121.223 -0.184 0.000 2.367 115 L HA 0.362 4.702 4.340 -0.001 0.000 0.275 115 L C 1.435 178.152 176.870 -0.255 0.000 1.129 115 L CA 0.096 54.804 54.840 -0.221 0.000 0.839 115 L CB 0.719 42.617 42.059 -0.267 0.000 1.133 115 L HN 0.076 nan 8.230 nan 0.000 0.453 116 R N 2.347 122.709 120.500 -0.229 0.000 2.905 116 R HA 0.376 4.716 4.340 -0.001 0.000 0.260 116 R C -0.337 175.822 176.300 -0.235 0.000 1.086 116 R CA -1.162 54.799 56.100 -0.232 0.000 0.978 116 R CB 1.083 31.289 30.300 -0.156 0.000 1.215 116 R HN 0.578 nan 8.270 nan 0.000 0.480 117 N N 0.675 119.245 118.700 -0.216 0.000 2.714 117 N HA -0.187 4.552 4.740 -0.001 0.000 0.252 117 N C -0.694 174.653 175.510 -0.272 0.000 1.014 117 N CA 0.883 53.809 53.050 -0.207 0.000 0.735 117 N CB -1.224 37.161 38.487 -0.171 0.000 0.924 117 N HN 0.472 nan 8.380 nan 0.000 0.540 118 I N 0.632 121.006 120.570 -0.326 0.000 2.441 118 I HA 0.048 4.217 4.170 -0.001 0.000 0.287 118 I C 0.821 176.790 176.117 -0.247 0.000 1.049 118 I CA 0.165 61.249 61.300 -0.360 0.000 1.381 118 I CB 0.903 38.545 38.000 -0.595 0.000 1.409 118 I HN -0.082 nan 8.210 nan 0.000 0.523 119 T N 7.629 121.944 114.554 -0.398 0.000 2.753 119 T HA 0.310 4.660 4.350 -0.001 0.000 0.297 119 T C -0.293 174.307 174.700 -0.166 0.000 0.981 119 T CA -0.381 61.493 62.100 -0.378 0.000 0.956 119 T CB 0.595 68.892 68.868 -0.952 0.000 0.936 119 T HN 0.205 nan 8.240 nan 0.000 0.463 120 L N 6.313 127.575 121.223 0.065 0.000 2.290 120 L HA 0.532 4.872 4.340 -0.001 0.000 0.284 120 L C -0.751 176.168 176.870 0.081 0.000 1.078 120 L CA -0.037 54.870 54.840 0.113 0.000 0.815 120 L CB 0.598 42.792 42.059 0.226 0.000 1.162 120 L HN 0.374 nan 8.230 nan 0.000 0.435 121 V N 6.375 126.318 119.914 0.048 0.000 2.444 121 V HA 0.680 4.799 4.120 -0.001 0.000 0.294 121 V C -0.397 175.756 176.094 0.100 0.000 1.022 121 V CA -0.453 61.909 62.300 0.103 0.000 0.850 121 V CB 1.600 33.486 31.823 0.106 0.000 0.992 121 V HN 0.691 nan 8.190 nan 0.000 0.426 122 V N 2.016 122.003 119.914 0.122 0.000 3.007 122 V HA 0.875 4.994 4.120 -0.001 0.000 0.311 122 V C -1.093 175.024 176.094 0.038 0.000 1.120 122 V CA -0.487 61.860 62.300 0.078 0.000 0.980 122 V CB 2.155 33.963 31.823 -0.025 0.000 1.033 122 V HN 0.862 nan 8.190 nan 0.000 0.429 123 Q N 1.415 121.200 119.800 -0.025 0.000 2.386 123 Q HA 0.316 4.656 4.340 -0.001 0.000 0.274 123 Q C -0.511 175.293 176.000 -0.327 0.000 1.011 123 Q CA 0.526 56.225 55.803 -0.173 0.000 0.867 123 Q CB 2.587 31.263 28.738 -0.102 0.000 1.409 123 Q HN 1.250 nan 8.270 nan 0.000 0.395 124 D N 1.120 121.175 120.400 -0.575 0.000 3.245 124 D HA -0.294 4.345 4.640 -0.001 0.000 0.196 124 D C 0.216 175.731 176.300 -1.308 0.000 1.370 124 D CA 2.430 55.919 54.000 -0.851 0.000 1.087 124 D CB -0.882 39.682 40.800 -0.394 0.000 0.612 124 D HN 0.687 nan 8.370 nan 0.000 0.704 125 W N 0.161 120.799 121.300 -1.103 0.000 2.364 125 W HA 0.002 4.661 4.660 -0.001 0.000 0.281 125 W C 2.509 178.749 176.519 -0.464 0.000 1.219 125 W CA 1.211 57.979 57.345 -0.960 0.000 1.220 125 W CB -0.720 28.000 29.460 -1.233 0.000 1.127 125 W HN 0.467 nan 8.180 nan 0.000 0.556 126 G N 0.072 108.833 108.800 -0.065 0.000 2.469 126 G HA2 -0.250 3.709 3.960 -0.001 0.000 0.220 126 G HA3 -0.250 3.709 3.960 -0.001 0.000 0.220 126 G C 1.709 176.609 174.900 -0.001 0.000 1.136 126 G CA 1.310 46.459 45.100 0.082 0.000 0.759 126 G HN 0.425 nan 8.290 nan 0.000 0.562 127 G N 0.151 108.843 108.800 -0.179 0.000 2.411 127 G HA2 0.044 4.003 3.960 -0.001 0.000 0.213 127 G HA3 0.044 4.003 3.960 -0.001 0.000 0.213 127 G C 1.543 176.433 174.900 -0.016 0.000 1.166 127 G CA 0.587 45.597 45.100 -0.149 0.000 0.802 127 G HN 0.258 nan 8.290 nan 0.000 0.533 128 F N 0.981 120.819 119.950 -0.186 0.000 2.161 128 F HA 0.041 4.567 4.527 -0.000 0.000 0.300 128 F C 2.455 178.326 175.800 0.119 0.000 1.089 128 F CA 0.374 58.274 58.000 -0.165 0.000 1.282 128 F CB -0.954 37.724 39.000 -0.536 0.000 1.010 128 F HN 0.061 nan 8.300 nan 0.000 0.485 129 L N -0.926 120.480 121.223 0.306 0.000 2.130 129 L HA 0.102 4.442 4.340 -0.001 0.000 0.200 129 L C 2.823 179.790 176.870 0.163 0.000 1.075 129 L CA 1.118 56.075 54.840 0.195 0.000 0.768 129 L CB -1.380 40.793 42.059 0.189 0.000 0.933 129 L HN 0.149 nan 8.230 nan 0.000 0.451 130 G N 0.273 109.159 108.800 0.144 0.000 2.442 130 G HA2 -0.234 3.726 3.960 -0.001 0.000 0.219 130 G HA3 -0.234 3.726 3.960 -0.001 0.000 0.219 130 G C 1.583 176.515 174.900 0.053 0.000 1.141 130 G CA 0.671 45.822 45.100 0.085 0.000 0.763 130 G HN 0.229 nan 8.290 nan 0.000 0.554 131 L N 1.243 122.513 121.223 0.078 0.000 2.362 131 L HA -0.014 4.326 4.340 -0.001 0.000 0.219 131 L C 2.878 179.920 176.870 0.286 0.000 1.134 131 L CA 1.402 56.344 54.840 0.169 0.000 0.807 131 L CB -0.311 41.747 42.059 -0.002 0.000 0.927 131 L HN 0.427 nan 8.230 nan 0.000 0.447 132 T N -4.102 110.545 114.554 0.155 0.000 3.107 132 T HA 0.149 4.499 4.350 -0.001 0.000 0.249 132 T C 1.527 176.177 174.700 -0.083 0.000 1.096 132 T CA -0.049 62.109 62.100 0.097 0.000 1.012 132 T CB 0.029 69.043 68.868 0.244 0.000 0.977 132 T HN 0.203 nan 8.240 nan 0.000 0.527 133 L N 0.385 121.501 121.223 -0.179 0.000 2.102 133 L HA 0.204 4.543 4.340 -0.001 0.000 0.202 133 L C -0.508 176.005 176.870 -0.596 0.000 1.076 133 L CA 0.387 55.066 54.840 -0.269 0.000 0.761 133 L CB -1.497 40.474 42.059 -0.146 0.000 0.921 133 L HN 0.135 nan 8.230 nan 0.000 0.444 134 P HA -0.198 nan 4.420 nan 0.000 0.218 134 P C 1.886 178.547 177.300 -1.066 0.000 1.148 134 P CA 1.520 63.798 63.100 -1.368 0.000 0.822 134 P CB -0.137 30.671 31.700 -1.487 0.000 0.784 135 M N -2.475 116.364 119.600 -1.269 0.000 2.374 135 M HA 0.023 4.503 4.480 -0.001 0.000 0.264 135 M C 1.866 177.979 176.300 -0.311 0.000 1.067 135 M CA 2.097 56.895 55.300 -0.836 0.000 1.103 135 M CB -0.925 31.323 32.600 -0.587 0.000 1.402 135 M HN -0.192 nan 8.290 nan 0.000 0.444 136 A N -0.127 122.546 122.820 -0.244 0.000 2.014 136 A HA -0.042 4.277 4.320 -0.001 0.000 0.218 136 A C 0.628 178.195 177.584 -0.028 0.000 1.163 136 A CA 1.312 53.297 52.037 -0.086 0.000 0.652 136 A CB -0.035 18.938 19.000 -0.044 0.000 0.808 136 A HN 0.597 nan 8.150 nan 0.000 0.449 137 D N -2.455 117.939 120.400 -0.009 0.000 2.934 137 D HA 0.230 4.869 4.640 -0.001 0.000 0.249 137 D C -2.479 173.916 176.300 0.159 0.000 1.293 137 D CA -1.024 53.021 54.000 0.075 0.000 0.812 137 D CB 0.831 41.691 40.800 0.101 0.000 1.439 137 D HN -0.032 nan 8.370 nan 0.000 0.555 138 P HA -0.106 nan 4.420 nan 0.000 0.220 138 P C 1.460 178.905 177.300 0.241 0.000 1.148 138 P CA 0.863 64.085 63.100 0.204 0.000 0.803 138 P CB 0.200 32.038 31.700 0.231 0.000 0.782 139 S N -0.624 115.157 115.700 0.135 0.000 2.474 139 S HA -0.069 4.400 4.470 -0.001 0.000 0.235 139 S C 1.844 176.463 174.600 0.031 0.000 0.997 139 S CA 0.514 58.756 58.200 0.070 0.000 0.949 139 S CB -0.780 62.435 63.200 0.025 0.000 0.766 139 S HN 0.122 nan 8.310 nan 0.000 0.517 140 R N -0.569 119.949 120.500 0.030 0.000 2.240 140 R HA 0.273 4.613 4.340 -0.001 0.000 0.203 140 R C -0.620 175.475 176.300 -0.342 0.000 1.011 140 R CA 0.328 56.306 56.100 -0.203 0.000 1.007 140 R CB -0.001 30.076 30.300 -0.371 0.000 0.911 140 R HN 0.415 nan 8.270 nan 0.000 0.468 141 F N 0.231 120.203 119.950 0.037 0.000 2.443 141 F HA 0.286 4.812 4.527 -0.001 0.000 0.335 141 F C 1.256 177.136 175.800 0.134 0.000 1.104 141 F CA -0.612 57.457 58.000 0.114 0.000 1.013 141 F CB 1.735 40.871 39.000 0.226 0.000 1.136 141 F HN -0.296 nan 8.300 nan 0.000 0.470 142 K N 1.933 122.472 120.400 0.231 0.000 2.443 142 K HA 0.373 4.693 4.320 -0.001 0.000 0.200 142 K C 0.046 176.686 176.600 0.065 0.000 1.278 142 K CA 0.235 56.537 56.287 0.025 0.000 0.925 142 K CB 0.818 33.246 32.500 -0.121 0.000 1.225 142 K HN 0.681 nan 8.250 nan 0.000 0.514 143 R N 0.232 120.873 120.500 0.235 0.000 2.764 143 R HA 0.435 4.774 4.340 -0.001 0.000 0.270 143 R C -1.918 174.622 176.300 0.401 0.000 1.014 143 R CA -0.948 55.279 56.100 0.211 0.000 0.904 143 R CB 1.743 31.754 30.300 -0.481 0.000 1.236 143 R HN 0.029 nan 8.270 nan 0.000 0.466 144 L N 1.749 123.244 121.223 0.454 0.000 2.410 144 L HA 0.573 4.913 4.340 -0.001 0.000 0.270 144 L C -1.524 175.582 176.870 0.395 0.000 0.983 144 L CA -0.313 54.701 54.840 0.289 0.000 0.822 144 L CB 1.877 43.965 42.059 0.049 0.000 1.285 144 L HN 0.573 nan 8.230 nan 0.000 0.409 145 I N 6.485 127.244 120.570 0.316 0.000 2.354 145 I HA 0.424 4.593 4.170 -0.001 0.000 0.286 145 I C -0.616 175.601 176.117 0.167 0.000 1.007 145 I CA -0.370 61.144 61.300 0.357 0.000 1.167 145 I CB 1.630 39.890 38.000 0.434 0.000 1.320 145 I HN 0.559 nan 8.210 nan 0.000 0.458 146 I N 7.399 128.004 120.570 0.059 0.000 2.362 146 I HA 0.483 4.653 4.170 -0.001 0.000 0.289 146 I C -0.780 175.282 176.117 -0.092 0.000 0.994 146 I CA -0.369 60.885 61.300 -0.076 0.000 1.158 146 I CB 0.977 38.848 38.000 -0.215 0.000 1.315 146 I HN 0.591 nan 8.210 nan 0.000 0.451 147 M N 5.318 124.867 119.600 -0.085 0.000 2.644 147 M HA 0.394 4.873 4.480 -0.001 0.000 0.316 147 M C -0.082 176.085 176.300 -0.221 0.000 1.200 147 M CA -0.877 54.346 55.300 -0.128 0.000 0.944 147 M CB 1.442 34.008 32.600 -0.057 0.000 1.691 147 M HN 0.454 nan 8.290 nan 0.000 0.471 148 N N 2.040 120.582 118.700 -0.264 0.000 1.830 148 N HA 0.034 4.774 4.740 -0.001 0.000 0.306 148 N C -1.173 174.120 175.510 -0.362 0.000 1.266 148 N CA 0.569 53.427 53.050 -0.320 0.000 0.920 148 N CB -0.515 37.757 38.487 -0.359 0.000 1.234 148 N HN 0.729 nan 8.380 nan 0.000 0.498 149 A N 0.222 122.851 122.820 -0.318 0.000 2.610 149 A HA 0.814 5.133 4.320 -0.001 0.000 0.291 149 A C -0.236 177.168 177.584 -0.300 0.000 1.086 149 A CA -0.305 51.559 52.037 -0.288 0.000 0.677 149 A CB 0.758 19.577 19.000 -0.301 0.000 1.278 149 A HN 0.925 nan 8.150 nan 0.000 0.414 150 C N -1.044 118.118 119.300 -0.231 0.000 3.213 150 C HA 0.868 5.328 4.460 -0.001 0.000 0.378 150 C C -1.372 173.284 174.990 -0.556 0.000 2.095 150 C CA -0.855 57.734 59.018 -0.715 0.000 1.161 150 C CB -0.001 26.880 27.740 -1.431 0.000 2.466 150 C HN 0.963 nan 8.230 nan 0.000 0.426 151 L N 1.304 122.039 121.223 -0.813 0.000 2.334 151 L HA 0.530 4.869 4.340 -0.001 0.000 0.276 151 L C 0.220 176.894 176.870 -0.327 0.000 1.014 151 L CA -0.562 54.076 54.840 -0.337 0.000 0.815 151 L CB 1.794 43.824 42.059 -0.049 0.000 1.268 151 L HN 0.613 nan 8.230 nan 0.000 0.428 152 M N 2.500 121.911 119.600 -0.314 0.000 3.690 152 M HA 0.116 4.595 4.480 -0.001 0.000 0.209 152 M C 0.362 176.564 176.300 -0.164 0.000 1.403 152 M CA 0.179 55.279 55.300 -0.332 0.000 1.621 152 M CB -0.567 31.807 32.600 -0.377 0.000 1.056 152 M HN 0.618 nan 8.290 nan 0.000 0.593 153 T N 0.295 114.825 114.554 -0.040 0.000 2.814 153 T HA 0.189 4.539 4.350 -0.001 0.000 0.284 153 T C 0.101 174.778 174.700 -0.038 0.000 0.998 153 T CA -0.583 61.508 62.100 -0.014 0.000 0.935 153 T CB 0.877 69.780 68.868 0.058 0.000 1.167 153 T HN 0.625 nan 8.240 nan 0.000 0.545 154 D N 1.216 121.593 120.400 -0.039 0.000 2.344 154 D HA 0.160 4.799 4.640 -0.001 0.000 0.244 154 D C -1.823 174.443 176.300 -0.056 0.000 1.134 154 D CA -1.538 52.432 54.000 -0.050 0.000 0.930 154 D CB 1.013 41.788 40.800 -0.041 0.000 1.175 154 D HN 0.286 nan 8.370 nan 0.000 0.437 155 P HA -0.120 nan 4.420 nan 0.000 0.220 155 P C 1.611 178.865 177.300 -0.076 0.000 1.148 155 P CA 0.436 63.489 63.100 -0.078 0.000 0.803 155 P CB 0.219 31.872 31.700 -0.077 0.000 0.782 156 V N 0.115 119.992 119.914 -0.061 0.000 2.453 156 V HA -0.148 3.972 4.120 -0.001 0.000 0.247 156 V C 2.584 178.638 176.094 -0.067 0.000 1.048 156 V CA 2.330 64.596 62.300 -0.057 0.000 1.049 156 V CB -1.816 29.982 31.823 -0.041 0.000 0.672 156 V HN 0.165 nan 8.190 nan 0.000 0.457 157 T N -0.904 113.611 114.554 -0.065 0.000 2.701 157 T HA -0.083 4.266 4.350 -0.001 0.000 0.263 157 T C 0.868 175.492 174.700 -0.126 0.000 1.040 157 T CA 1.075 63.134 62.100 -0.069 0.000 1.147 157 T CB -0.092 68.752 68.868 -0.039 0.000 0.865 157 T HN 0.308 nan 8.240 nan 0.000 0.426 158 Q N 0.469 120.162 119.800 -0.178 0.000 2.695 158 Q HA 0.240 4.580 4.340 -0.001 0.000 0.246 158 Q C -2.161 173.652 176.000 -0.312 0.000 0.961 158 Q CA -1.937 53.643 55.803 -0.371 0.000 0.708 158 Q CB 1.947 30.245 28.738 -0.734 0.000 1.282 158 Q HN 0.227 nan 8.270 nan 0.000 0.482 159 P HA -0.178 nan 4.420 nan 0.000 0.218 159 P C 0.996 178.221 177.300 -0.125 0.000 1.148 159 P CA 1.284 64.297 63.100 -0.144 0.000 0.822 159 P CB 0.311 31.945 31.700 -0.109 0.000 0.784 160 A N -0.525 122.173 122.820 -0.204 0.000 1.978 160 A HA -0.153 4.166 4.320 -0.001 0.000 0.220 160 A C 1.581 179.300 177.584 0.225 0.000 1.170 160 A CA 1.279 53.279 52.037 -0.061 0.000 0.636 160 A CB -1.480 17.436 19.000 -0.139 0.000 0.810 160 A HN 0.089 nan 8.150 nan 0.000 0.448 161 F N -0.551 119.413 119.950 0.023 0.000 2.732 161 F HA 0.264 4.790 4.527 -0.001 0.000 0.303 161 F C 1.916 177.698 175.800 -0.030 0.000 1.110 161 F CA 0.044 58.081 58.000 0.063 0.000 1.355 161 F CB -0.518 38.445 39.000 -0.062 0.000 1.081 161 F HN 0.133 nan 8.300 nan 0.000 0.565 162 S N -0.831 114.873 115.700 0.006 0.000 2.670 162 S HA 0.273 4.743 4.470 -0.001 0.000 0.241 162 S C 2.154 176.551 174.600 -0.338 0.000 1.077 162 S CA 0.439 58.478 58.200 -0.268 0.000 0.899 162 S CB 0.078 63.174 63.200 -0.173 0.000 0.835 162 S HN 0.190 nan 8.310 nan 0.000 0.481 163 A N 1.855 124.598 122.820 -0.129 0.000 1.940 163 A HA -0.091 4.228 4.320 -0.001 0.000 0.219 163 A C 1.830 179.364 177.584 -0.082 0.000 1.176 163 A CA 1.806 53.796 52.037 -0.079 0.000 0.631 163 A CB -1.078 17.924 19.000 0.002 0.000 0.814 163 A HN 0.677 nan 8.150 nan 0.000 0.446 164 F N -0.335 119.588 119.950 -0.045 0.000 2.333 164 F HA -0.051 4.475 4.527 -0.001 0.000 0.300 164 F C 1.618 177.410 175.800 -0.013 0.000 1.083 164 F CA 1.040 59.020 58.000 -0.034 0.000 1.395 164 F CB -1.069 37.890 39.000 -0.068 0.000 1.056 164 F HN -0.032 nan 8.300 nan 0.000 0.529 165 V N 1.158 120.599 119.914 -0.788 0.000 2.490 165 V HA -0.255 3.864 4.120 -0.001 0.000 0.250 165 V C 2.393 178.496 176.094 0.015 0.000 1.061 165 V CA 2.355 64.345 62.300 -0.516 0.000 1.064 165 V CB -1.250 30.176 31.823 -0.661 0.000 0.670 165 V HN 0.723 nan 8.190 nan 0.000 0.461 166 T N -4.270 110.271 114.554 -0.022 0.000 2.985 166 T HA 0.255 4.605 4.350 -0.001 0.000 0.254 166 T C 0.543 175.288 174.700 0.075 0.000 1.021 166 T CA -0.059 62.070 62.100 0.049 0.000 0.957 166 T CB 0.461 69.334 68.868 0.009 0.000 1.047 166 T HN 0.452 nan 8.240 nan 0.000 0.511 167 Q N 1.379 121.230 119.800 0.085 0.000 2.340 167 Q HA 0.433 4.773 4.340 -0.001 0.000 0.276 167 Q C -3.022 173.056 176.000 0.130 0.000 1.048 167 Q CA -2.077 53.783 55.803 0.095 0.000 0.832 167 Q CB 3.193 31.968 28.738 0.062 0.000 1.373 167 Q HN 0.154 nan 8.270 nan 0.000 0.409 168 P HA 0.144 nan 4.420 nan 0.000 0.276 168 P C -0.204 177.172 177.300 0.127 0.000 1.252 168 P CA -0.022 63.142 63.100 0.107 0.000 0.802 168 P CB 0.878 32.635 31.700 0.095 0.000 1.035 169 A N 1.652 124.530 122.820 0.097 0.000 1.940 169 A HA -0.188 4.132 4.320 -0.001 0.000 0.219 169 A C 1.376 179.037 177.584 0.128 0.000 1.176 169 A CA 2.047 54.141 52.037 0.095 0.000 0.631 169 A CB -1.338 17.693 19.000 0.052 0.000 0.814 169 A HN 0.671 nan 8.150 nan 0.000 0.446 170 D N -0.791 119.685 120.400 0.126 0.000 2.319 170 D HA 0.232 4.872 4.640 -0.001 0.000 0.230 170 D C 0.960 177.443 176.300 0.306 0.000 1.094 170 D CA 0.692 54.787 54.000 0.158 0.000 0.856 170 D CB -0.544 40.292 40.800 0.059 0.000 0.915 170 D HN 0.300 nan 8.370 nan 0.000 0.517 171 G N 0.059 109.046 108.800 0.310 0.000 3.182 171 G HA2 0.176 4.135 3.960 -0.001 0.000 0.167 171 G HA3 0.176 4.135 3.960 -0.001 0.000 0.167 171 G C 0.479 175.603 174.900 0.374 0.000 1.537 171 G CA -0.471 44.846 45.100 0.362 0.000 1.046 171 G HN 0.111 nan 8.290 nan 0.000 0.580 172 F N 1.323 121.372 119.950 0.165 0.000 2.161 172 F HA -0.107 4.420 4.527 -0.001 0.000 0.300 172 F C 2.906 178.860 175.800 0.258 0.000 1.089 172 F CA 2.331 60.409 58.000 0.131 0.000 1.282 172 F CB -0.367 38.736 39.000 0.170 0.000 1.010 172 F HN 0.252 nan 8.300 nan 0.000 0.485 173 T N 0.471 115.176 114.554 0.252 0.000 2.665 173 T HA -0.254 4.096 4.350 -0.001 0.000 0.268 173 T C 2.199 176.998 174.700 0.163 0.000 1.035 173 T CA 1.698 63.897 62.100 0.165 0.000 1.151 173 T CB -0.847 68.125 68.868 0.174 0.000 0.862 173 T HN 0.401 nan 8.240 nan 0.000 0.438 174 A N 1.348 124.326 122.820 0.264 0.000 1.898 174 A HA -0.081 4.238 4.320 -0.001 0.000 0.216 174 A C 2.144 180.019 177.584 0.486 0.000 1.181 174 A CA 1.348 53.613 52.037 0.381 0.000 0.620 174 A CB -1.050 18.219 19.000 0.448 0.000 0.819 174 A HN 0.756 nan 8.150 nan 0.000 0.442 175 W N 1.425 122.777 121.300 0.086 0.000 2.333 175 W HA -0.240 4.420 4.660 -0.001 0.000 0.316 175 W C 2.022 178.445 176.519 -0.160 0.000 1.215 175 W CA 2.443 59.620 57.345 -0.281 0.000 1.278 175 W CB -0.475 28.552 29.460 -0.721 0.000 1.154 175 W HN 0.409 nan 8.180 nan 0.000 0.486 176 K N -0.411 119.925 120.400 -0.107 0.000 2.026 176 K HA -0.306 4.014 4.320 -0.001 0.000 0.208 176 K C 2.323 178.912 176.600 -0.019 0.000 1.048 176 K CA 1.848 58.023 56.287 -0.186 0.000 0.929 176 K CB -1.293 30.962 32.500 -0.409 0.000 0.713 176 K HN 0.144 nan 8.250 nan 0.000 0.439 177 Y N 2.268 122.557 120.300 -0.019 0.000 2.114 177 Y HA -0.305 4.244 4.550 -0.001 0.000 0.282 177 Y C 1.690 177.618 175.900 0.047 0.000 1.165 177 Y CA 2.317 60.437 58.100 0.033 0.000 1.148 177 Y CB -0.322 38.182 38.460 0.074 0.000 0.972 177 Y HN 0.261 nan 8.280 nan 0.000 0.504 178 D N -0.025 120.507 120.400 0.220 0.000 2.182 178 D HA -0.174 4.465 4.640 -0.001 0.000 0.201 178 D C 2.111 178.395 176.300 -0.028 0.000 0.986 178 D CA 1.680 55.804 54.000 0.206 0.000 0.847 178 D CB -0.255 40.872 40.800 0.545 0.000 0.942 178 D HN 0.436 nan 8.370 nan 0.000 0.467 179 L N -0.150 120.964 121.223 -0.183 0.000 2.202 179 L HA -0.003 4.336 4.340 -0.001 0.000 0.205 179 L C 2.300 179.014 176.870 -0.260 0.000 1.083 179 L CA 0.371 54.998 54.840 -0.354 0.000 0.790 179 L CB 0.007 41.764 42.059 -0.502 0.000 0.942 179 L HN -0.009 nan 8.230 nan 0.000 0.452 180 V N -4.521 115.271 119.914 -0.204 0.000 3.471 180 V HA 0.008 4.127 4.120 -0.001 0.000 0.258 180 V C 2.160 178.141 176.094 -0.189 0.000 1.192 180 V CA 1.156 63.358 62.300 -0.163 0.000 1.116 180 V CB -0.403 31.369 31.823 -0.085 0.000 0.792 180 V HN 0.492 nan 8.190 nan 0.000 0.459 181 T N -1.658 112.724 114.554 -0.287 0.000 2.983 181 T HA 0.279 4.628 4.350 -0.001 0.000 0.250 181 T C -1.035 173.531 174.700 -0.224 0.000 1.037 181 T CA 0.139 62.052 62.100 -0.311 0.000 1.142 181 T CB -1.488 67.026 68.868 -0.591 0.000 0.876 181 T HN 0.529 nan 8.240 nan 0.000 0.455 182 P HA 0.298 nan 4.420 nan 0.000 0.271 182 P C 0.896 178.132 177.300 -0.107 0.000 1.216 182 P CA -0.048 62.974 63.100 -0.129 0.000 0.771 182 P CB 1.213 32.855 31.700 -0.097 0.000 0.864 183 S N 0.437 116.090 115.700 -0.077 0.000 2.383 183 S HA -0.109 4.361 4.470 -0.001 0.000 0.227 183 S C 0.754 175.317 174.600 -0.062 0.000 1.026 183 S CA 0.850 59.011 58.200 -0.065 0.000 0.981 183 S CB -0.326 62.847 63.200 -0.045 0.000 0.818 183 S HN 0.517 nan 8.310 nan 0.000 0.472 184 D N 1.250 121.619 120.400 -0.052 0.000 2.477 184 D HA 0.326 4.965 4.640 -0.001 0.000 0.239 184 D C -1.298 174.971 176.300 -0.051 0.000 1.102 184 D CA -0.552 53.422 54.000 -0.044 0.000 0.901 184 D CB 0.911 41.697 40.800 -0.024 0.000 1.026 184 D HN 0.234 nan 8.370 nan 0.000 0.515 185 L N 4.322 125.495 121.223 -0.083 0.000 2.283 185 L HA 0.330 4.669 4.340 -0.001 0.000 0.287 185 L C -0.176 176.651 176.870 -0.073 0.000 1.073 185 L CA -0.114 54.663 54.840 -0.104 0.000 0.822 185 L CB 0.318 42.260 42.059 -0.195 0.000 1.186 185 L HN 0.146 nan 8.230 nan 0.000 0.436 186 R N 5.814 126.307 120.500 -0.012 0.000 2.280 186 R HA 0.276 4.616 4.340 -0.001 0.000 0.326 186 R C 0.787 177.137 176.300 0.083 0.000 1.080 186 R CA -0.336 55.783 56.100 0.031 0.000 1.002 186 R CB 0.714 31.041 30.300 0.044 0.000 1.136 186 R HN 0.776 nan 8.270 nan 0.000 0.509 187 L N 1.978 123.248 121.223 0.078 0.000 2.291 187 L HA -0.168 4.172 4.340 -0.001 0.000 0.214 187 L C 1.787 178.802 176.870 0.243 0.000 1.120 187 L CA 0.842 55.768 54.840 0.143 0.000 0.799 187 L CB -0.275 41.858 42.059 0.124 0.000 0.925 187 L HN 0.655 nan 8.230 nan 0.000 0.446 188 D N -0.069 120.449 120.400 0.196 0.000 2.097 188 D HA -0.263 4.376 4.640 -0.001 0.000 0.195 188 D C 1.833 178.237 176.300 0.173 0.000 0.989 188 D CA 1.350 55.462 54.000 0.187 0.000 0.827 188 D CB -0.404 40.467 40.800 0.119 0.000 0.966 188 D HN 0.398 nan 8.370 nan 0.000 0.456 189 Q N -0.731 119.160 119.800 0.153 0.000 2.079 189 Q HA -0.071 4.268 4.340 -0.001 0.000 0.200 189 Q C 2.189 178.300 176.000 0.184 0.000 0.974 189 Q CA 0.979 56.864 55.803 0.135 0.000 0.840 189 Q CB -0.360 28.442 28.738 0.107 0.000 0.898 189 Q HN 0.313 nan 8.270 nan 0.000 0.430 190 F N 1.089 121.098 119.950 0.099 0.000 2.095 190 F HA -0.237 4.289 4.527 -0.001 0.000 0.298 190 F C 2.061 178.003 175.800 0.236 0.000 1.104 190 F CA 1.283 59.386 58.000 0.171 0.000 1.232 190 F CB 0.027 39.066 39.000 0.066 0.000 0.987 190 F HN 0.016 nan 8.300 nan 0.000 0.475 191 M N 0.073 119.873 119.600 0.333 0.000 2.254 191 M HA -0.115 4.364 4.480 -0.001 0.000 0.265 191 M C 2.127 178.482 176.300 0.092 0.000 1.066 191 M CA 1.318 56.704 55.300 0.144 0.000 1.123 191 M CB -1.061 31.525 32.600 -0.022 0.000 1.388 191 M HN 0.104 nan 8.290 nan 0.000 0.425 192 K N 0.672 121.133 120.400 0.102 0.000 2.147 192 K HA -0.151 4.169 4.320 -0.001 0.000 0.205 192 K C 2.054 178.656 176.600 0.004 0.000 1.049 192 K CA 1.355 57.681 56.287 0.064 0.000 0.936 192 K CB -0.193 32.344 32.500 0.061 0.000 0.722 192 K HN 0.252 nan 8.250 nan 0.000 0.446 193 R N -1.166 119.301 120.500 -0.055 0.000 2.062 193 R HA -0.100 4.239 4.340 -0.001 0.000 0.229 193 R C 1.465 177.572 176.300 -0.322 0.000 1.128 193 R CA 1.811 57.767 56.100 -0.241 0.000 0.960 193 R CB -0.409 29.668 30.300 -0.372 0.000 0.855 193 R HN 0.295 nan 8.270 nan 0.000 0.432 194 W N -0.354 120.879 121.300 -0.111 0.000 2.863 194 W HA 0.323 4.982 4.660 -0.001 0.000 0.258 194 W C 0.342 177.039 176.519 0.297 0.000 1.298 194 W CA 0.178 57.579 57.345 0.093 0.000 1.451 194 W CB 0.569 30.109 29.460 0.133 0.000 1.107 194 W HN 0.124 nan 8.180 nan 0.000 0.641 195 A N 1.084 124.106 122.820 0.336 0.000 3.159 195 A HA 0.332 4.652 4.320 -0.001 0.000 0.330 195 A C -1.814 175.858 177.584 0.147 0.000 1.032 195 A CA -0.961 51.242 52.037 0.277 0.000 0.841 195 A CB 0.214 19.303 19.000 0.148 0.000 1.093 195 A HN -0.109 nan 8.150 nan 0.000 0.478 196 P HA -0.109 nan 4.420 nan 0.000 0.234 196 P C 1.298 178.635 177.300 0.061 0.000 1.167 196 P CA 1.553 64.689 63.100 0.060 0.000 0.763 196 P CB -0.219 31.500 31.700 0.031 0.000 0.835 197 T N -3.318 111.283 114.554 0.078 0.000 3.085 197 T HA 0.063 4.412 4.350 -0.001 0.000 0.263 197 T C 0.968 175.692 174.700 0.040 0.000 1.127 197 T CA -0.046 62.078 62.100 0.041 0.000 1.103 197 T CB -0.774 68.096 68.868 0.003 0.000 0.921 197 T HN -0.018 nan 8.240 nan 0.000 0.510 198 L N 3.406 124.671 121.223 0.071 0.000 2.490 198 L HA 0.242 4.581 4.340 -0.001 0.000 0.274 198 L C 1.368 178.280 176.870 0.071 0.000 1.201 198 L CA -0.493 54.402 54.840 0.091 0.000 0.869 198 L CB 0.355 42.498 42.059 0.140 0.000 1.123 198 L HN 0.360 nan 8.230 nan 0.000 0.484 199 T N -1.484 113.111 114.554 0.067 0.000 2.754 199 T HA 0.072 4.421 4.350 -0.001 0.000 0.286 199 T C 0.872 175.611 174.700 0.065 0.000 0.997 199 T CA -0.528 61.604 62.100 0.053 0.000 0.982 199 T CB 1.262 70.154 68.868 0.041 0.000 1.027 199 T HN 0.665 nan 8.240 nan 0.000 0.529 200 E N 0.540 120.769 120.200 0.048 0.000 2.106 200 E HA -0.016 4.334 4.350 -0.001 0.000 0.192 200 E C 2.259 178.886 176.600 0.045 0.000 0.984 200 E CA 1.453 57.881 56.400 0.048 0.000 0.806 200 E CB -0.882 28.838 29.700 0.032 0.000 0.750 200 E HN 0.774 nan 8.360 nan 0.000 0.458 201 A N 0.725 123.569 122.820 0.040 0.000 1.908 201 A HA -0.251 4.069 4.320 -0.001 0.000 0.218 201 A C 2.062 179.670 177.584 0.041 0.000 1.181 201 A CA 1.876 53.933 52.037 0.034 0.000 0.627 201 A CB -0.609 18.414 19.000 0.038 0.000 0.818 201 A HN 0.380 nan 8.150 nan 0.000 0.445 202 E N -0.442 119.812 120.200 0.089 0.000 2.047 202 E HA -0.046 4.304 4.350 -0.001 0.000 0.191 202 E C 2.360 179.013 176.600 0.089 0.000 0.987 202 E CA 0.842 57.331 56.400 0.150 0.000 0.799 202 E CB -0.294 29.535 29.700 0.214 0.000 0.752 202 E HN 0.604 nan 8.360 nan 0.000 0.449 203 A N 1.533 124.446 122.820 0.155 0.000 1.940 203 A HA -0.235 4.084 4.320 -0.001 0.000 0.219 203 A C 2.335 180.008 177.584 0.148 0.000 1.176 203 A CA 2.021 54.200 52.037 0.236 0.000 0.631 203 A CB -0.782 18.323 19.000 0.174 0.000 0.814 203 A HN 0.344 nan 8.150 nan 0.000 0.446 204 S N 0.258 115.981 115.700 0.039 0.000 2.400 204 S HA -0.031 4.438 4.470 -0.001 0.000 0.232 204 S C 1.982 176.522 174.600 -0.101 0.000 1.025 204 S CA 1.351 59.543 58.200 -0.013 0.000 0.993 204 S CB -0.698 62.483 63.200 -0.031 0.000 0.808 204 S HN 0.982 nan 8.310 nan 0.000 0.478 205 A N 0.252 122.903 122.820 -0.282 0.000 2.070 205 A HA 0.066 4.385 4.320 -0.001 0.000 0.220 205 A C 1.818 179.217 177.584 -0.309 0.000 1.159 205 A CA 1.087 52.802 52.037 -0.537 0.000 0.656 205 A CB -0.879 17.183 19.000 -1.564 0.000 0.800 205 A HN 0.639 nan 8.150 nan 0.000 0.453 206 Y N -0.856 119.461 120.300 0.028 0.000 2.475 206 Y HA 0.210 4.760 4.550 0.000 0.000 0.289 206 Y C 2.593 178.617 175.900 0.208 0.000 1.121 206 Y CA 0.306 58.544 58.100 0.231 0.000 1.257 206 Y CB -0.248 38.333 38.460 0.201 0.000 1.026 206 Y HN 0.313 nan 8.280 nan 0.000 0.555 207 A N -0.310 122.635 122.820 0.210 0.000 2.081 207 A HA 0.175 4.494 4.320 -0.001 0.000 0.214 207 A C 2.385 179.932 177.584 -0.063 0.000 1.158 207 A CA 0.907 53.029 52.037 0.141 0.000 0.724 207 A CB -0.846 18.196 19.000 0.069 0.000 0.826 207 A HN 0.307 nan 8.150 nan 0.000 0.463 208 A N 1.058 123.759 122.820 -0.198 0.000 1.927 208 A HA -0.133 4.187 4.320 -0.001 0.000 0.220 208 A C -0.029 177.081 177.584 -0.790 0.000 1.185 208 A CA 2.144 53.899 52.037 -0.469 0.000 0.639 208 A CB -1.724 17.016 19.000 -0.432 0.000 0.820 208 A HN 0.451 nan 8.150 nan 0.000 0.451 209 P HA -0.004 nan 4.420 nan 0.000 0.234 209 P C -0.354 176.226 177.300 -1.201 0.000 1.167 209 P CA 0.759 63.180 63.100 -1.131 0.000 0.763 209 P CB -0.053 30.705 31.700 -1.570 0.000 0.835 210 F N -1.552 118.158 119.950 -0.400 0.000 2.564 210 F HA 0.362 4.889 4.527 -0.000 0.000 0.361 210 F C -1.735 173.813 175.800 -0.420 0.000 1.161 210 F CA -2.561 55.219 58.000 -0.367 0.000 1.198 210 F CB 0.849 39.739 39.000 -0.182 0.000 1.424 210 F HN -0.154 nan 8.300 nan 0.000 0.517 211 P HA -0.123 nan 4.420 nan 0.000 0.216 211 P C -0.351 176.879 177.300 -0.118 0.000 1.150 211 P CA 1.672 64.541 63.100 -0.385 0.000 0.843 211 P CB 0.181 31.550 31.700 -0.551 0.000 0.787 212 D N -5.935 114.486 120.400 0.035 0.000 2.768 212 D HA 0.065 4.705 4.640 -0.001 0.000 0.327 212 D C 0.614 177.019 176.300 0.174 0.000 1.302 212 D CA -0.522 53.548 54.000 0.116 0.000 0.897 212 D CB -0.502 40.369 40.800 0.119 0.000 1.420 212 D HN -0.284 nan 8.370 nan 0.000 0.494 213 T N -1.366 113.228 114.554 0.067 0.000 2.929 213 T HA -0.146 4.204 4.350 -0.001 0.000 0.271 213 T C 1.616 176.321 174.700 0.008 0.000 1.085 213 T CA 2.357 64.457 62.100 -0.001 0.000 1.125 213 T CB -0.787 68.057 68.868 -0.041 0.000 0.874 213 T HN 0.481 nan 8.240 nan 0.000 0.494 214 S N -0.622 115.104 115.700 0.044 0.000 2.474 214 S HA -0.041 4.428 4.470 -0.001 0.000 0.235 214 S C 1.423 175.957 174.600 -0.111 0.000 0.997 214 S CA 0.473 58.632 58.200 -0.068 0.000 0.949 214 S CB -0.744 62.369 63.200 -0.144 0.000 0.766 214 S HN 0.701 nan 8.310 nan 0.000 0.517 215 Y N 1.401 121.708 120.300 0.011 0.000 2.466 215 Y HA 0.360 4.910 4.550 -0.000 0.000 0.272 215 Y C 2.084 178.022 175.900 0.064 0.000 1.169 215 Y CA -0.018 58.140 58.100 0.096 0.000 1.285 215 Y CB -0.047 38.536 38.460 0.205 0.000 1.078 215 Y HN 0.390 nan 8.280 nan 0.000 0.523 216 Q N -0.792 118.989 119.800 -0.032 0.000 2.172 216 Q HA 0.282 4.622 4.340 -0.001 0.000 0.217 216 Q C 1.906 177.682 176.000 -0.374 0.000 0.832 216 Q CA 0.169 55.752 55.803 -0.367 0.000 1.010 216 Q CB 0.589 29.044 28.738 -0.472 0.000 1.133 216 Q HN 0.432 nan 8.270 nan 0.000 0.489 217 A N 0.620 123.283 122.820 -0.261 0.000 1.933 217 A HA -0.124 4.196 4.320 -0.001 0.000 0.218 217 A C 2.090 179.270 177.584 -0.673 0.000 1.175 217 A CA 1.823 53.691 52.037 -0.282 0.000 0.628 217 A CB -0.870 18.108 19.000 -0.036 0.000 0.814 217 A HN 0.491 nan 8.150 nan 0.000 0.444 218 G N -0.603 107.533 108.800 -1.106 0.000 2.418 218 G HA2 -0.094 3.865 3.960 -0.001 0.000 0.217 218 G HA3 -0.094 3.865 3.960 -0.001 0.000 0.217 218 G C 1.493 175.892 174.900 -0.835 0.000 1.158 218 G CA 1.220 45.302 45.100 -1.696 0.000 0.771 218 G HN 0.326 nan 8.290 nan 0.000 0.545 219 V N 0.774 120.273 119.914 -0.693 0.000 2.343 219 V HA -0.178 3.941 4.120 -0.001 0.000 0.247 219 V C 2.908 178.856 176.094 -0.243 0.000 1.051 219 V CA 2.007 64.093 62.300 -0.356 0.000 1.036 219 V CB -0.485 30.988 31.823 -0.582 0.000 0.654 219 V HN 0.323 nan 8.190 nan 0.000 0.451 220 R N 0.086 120.400 120.500 -0.311 0.000 2.115 220 R HA -0.158 4.181 4.340 -0.001 0.000 0.230 220 R C 2.362 178.597 176.300 -0.109 0.000 1.111 220 R CA 1.286 57.266 56.100 -0.200 0.000 0.976 220 R CB -0.285 29.898 30.300 -0.193 0.000 0.870 220 R HN 0.303 nan 8.270 nan 0.000 0.445 221 K N 0.407 120.694 120.400 -0.188 0.000 2.155 221 K HA -0.059 4.260 4.320 -0.001 0.000 0.203 221 K C 1.583 178.219 176.600 0.060 0.000 1.052 221 K CA 1.076 57.303 56.287 -0.099 0.000 0.948 221 K CB -0.242 32.132 32.500 -0.209 0.000 0.728 221 K HN -0.076 nan 8.250 nan 0.000 0.448 222 F N 1.702 121.627 119.950 -0.041 0.000 2.043 222 F HA -0.136 4.390 4.527 -0.001 0.000 0.297 222 F C -0.842 175.201 175.800 0.404 0.000 1.121 222 F CA 1.173 59.134 58.000 -0.065 0.000 1.199 222 F CB -1.511 37.377 39.000 -0.186 0.000 0.968 222 F HN 0.148 nan 8.300 nan 0.000 0.478 223 P HA -0.163 nan 4.420 nan 0.000 0.220 223 P C 1.170 178.856 177.300 0.644 0.000 1.148 223 P CA 1.756 65.327 63.100 0.784 0.000 0.803 223 P CB -0.186 31.803 31.700 0.482 0.000 0.782 224 K N -0.658 119.987 120.400 0.408 0.000 2.148 224 K HA 0.016 4.335 4.320 -0.001 0.000 0.204 224 K C 2.200 179.003 176.600 0.339 0.000 1.050 224 K CA 1.242 57.713 56.287 0.306 0.000 0.942 224 K CB -0.434 32.175 32.500 0.182 0.000 0.724 224 K HN 0.180 nan 8.250 nan 0.000 0.446 225 M N 0.359 120.221 119.600 0.437 0.000 2.419 225 M HA -0.094 4.386 4.480 -0.001 0.000 0.264 225 M C 1.943 178.576 176.300 0.555 0.000 1.082 225 M CA 0.848 56.447 55.300 0.499 0.000 1.119 225 M CB 0.121 33.073 32.600 0.587 0.000 1.398 225 M HN -0.094 nan 8.290 nan 0.000 0.453 226 V N 0.014 120.293 119.914 0.608 0.000 2.379 226 V HA -0.156 3.963 4.120 -0.001 0.000 0.245 226 V C 2.557 178.660 176.094 0.015 0.000 1.044 226 V CA 1.899 64.335 62.300 0.227 0.000 1.036 226 V CB -1.093 30.792 31.823 0.102 0.000 0.664 226 V HN 0.487 nan 8.190 nan 0.000 0.453 227 A N -0.232 122.695 122.820 0.178 0.000 1.929 227 A HA -0.057 4.262 4.320 -0.001 0.000 0.216 227 A C 1.194 178.821 177.584 0.071 0.000 1.176 227 A CA 0.814 52.922 52.037 0.117 0.000 0.628 227 A CB -0.128 19.033 19.000 0.267 0.000 0.816 227 A HN 0.639 nan 8.150 nan 0.000 0.444 228 Q N 0.070 119.942 119.800 0.120 0.000 2.464 228 Q HA 0.505 4.844 4.340 -0.001 0.000 0.256 228 Q C -1.126 174.938 176.000 0.107 0.000 1.020 228 Q CA -0.067 55.791 55.803 0.093 0.000 0.716 228 Q CB 1.583 30.381 28.738 0.101 0.000 1.230 228 Q HN 0.367 nan 8.270 nan 0.000 0.494 229 R N 1.968 122.503 120.500 0.058 0.000 2.202 229 R HA 0.201 4.540 4.340 -0.001 0.000 0.334 229 R C -0.286 176.035 176.300 0.035 0.000 1.036 229 R CA -0.697 55.434 56.100 0.051 0.000 0.878 229 R CB 0.515 30.801 30.300 -0.024 0.000 1.067 229 R HN 0.629 nan 8.270 nan 0.000 0.457 230 D N 1.695 122.134 120.400 0.064 0.000 2.371 230 D HA -0.096 4.544 4.640 -0.001 0.000 0.242 230 D C 0.819 177.123 176.300 0.006 0.000 1.218 230 D CA -0.399 53.632 54.000 0.052 0.000 0.945 230 D CB 0.744 41.600 40.800 0.094 0.000 1.137 230 D HN 0.290 nan 8.370 nan 0.000 0.464 231 Q N 0.486 120.296 119.800 0.017 0.000 2.119 231 Q HA -0.059 4.281 4.340 -0.001 0.000 0.201 231 Q C 1.967 177.963 176.000 -0.007 0.000 0.972 231 Q CA 2.281 58.085 55.803 0.002 0.000 0.847 231 Q CB -0.711 28.037 28.738 0.017 0.000 0.903 231 Q HN 0.617 nan 8.270 nan 0.000 0.433 232 A N -0.238 122.597 122.820 0.024 0.000 1.883 232 A HA -0.246 4.073 4.320 -0.001 0.000 0.217 232 A C 2.508 180.041 177.584 -0.086 0.000 1.186 232 A CA 1.625 53.690 52.037 0.046 0.000 0.624 232 A CB -1.565 17.524 19.000 0.149 0.000 0.822 232 A HN 0.656 nan 8.150 nan 0.000 0.444 233 C N -0.376 118.774 119.300 -0.250 0.000 2.413 233 C HA -0.127 4.333 4.460 -0.001 0.000 0.276 233 C C 2.577 177.283 174.990 -0.472 0.000 1.236 233 C CA 1.241 59.771 59.018 -0.814 0.000 1.735 233 C CB -1.479 25.870 27.740 -0.652 0.000 2.031 233 C HN 0.590 nan 8.230 nan 0.000 0.474 234 I N 0.985 121.420 120.570 -0.225 0.000 2.163 234 I HA -0.182 3.988 4.170 -0.001 0.000 0.243 234 I C 2.277 178.343 176.117 -0.085 0.000 1.085 234 I CA 2.124 63.346 61.300 -0.130 0.000 1.347 234 I CB -0.631 37.326 38.000 -0.072 0.000 1.044 234 I HN 0.369 nan 8.210 nan 0.000 0.408 235 D N 0.960 121.325 120.400 -0.058 0.000 2.084 235 D HA -0.145 4.495 4.640 -0.001 0.000 0.194 235 D C 2.242 178.546 176.300 0.007 0.000 0.990 235 D CA 1.468 55.461 54.000 -0.012 0.000 0.826 235 D CB -0.292 40.514 40.800 0.009 0.000 0.971 235 D HN 0.319 nan 8.370 nan 0.000 0.453 236 I N 0.684 121.257 120.570 0.005 0.000 2.226 236 I HA -0.228 3.942 4.170 -0.001 0.000 0.245 236 I C 2.318 178.482 176.117 0.079 0.000 1.100 236 I CA 0.828 62.174 61.300 0.077 0.000 1.374 236 I CB -0.141 37.979 38.000 0.200 0.000 1.057 236 I HN -0.114 nan 8.210 nan 0.000 0.413 237 S N 0.075 115.776 115.700 0.002 0.000 2.382 237 S HA -0.160 4.310 4.470 -0.001 0.000 0.228 237 S C 2.049 176.696 174.600 0.078 0.000 1.027 237 S CA 1.854 60.081 58.200 0.044 0.000 0.991 237 S CB -0.347 62.819 63.200 -0.057 0.000 0.823 237 S HN 0.468 nan 8.310 nan 0.000 0.469 238 T N 1.603 116.184 114.554 0.045 0.000 2.777 238 T HA -0.087 4.262 4.350 -0.001 0.000 0.266 238 T C 1.772 176.522 174.700 0.084 0.000 1.040 238 T CA 1.215 63.352 62.100 0.060 0.000 1.141 238 T CB -0.263 68.623 68.868 0.030 0.000 0.868 238 T HN 0.493 nan 8.240 nan 0.000 0.444 239 E N 0.819 121.064 120.200 0.076 0.000 2.085 239 E HA -0.161 4.189 4.350 -0.001 0.000 0.194 239 E C 2.357 179.028 176.600 0.117 0.000 0.994 239 E CA 1.060 57.509 56.400 0.083 0.000 0.801 239 E CB -0.198 29.541 29.700 0.065 0.000 0.743 239 E HN 0.483 nan 8.360 nan 0.000 0.453 240 A N 0.822 123.728 122.820 0.142 0.000 1.933 240 A HA -0.179 4.140 4.320 -0.001 0.000 0.218 240 A C 2.117 179.909 177.584 0.347 0.000 1.175 240 A CA 1.271 53.436 52.037 0.214 0.000 0.628 240 A CB -0.620 18.541 19.000 0.268 0.000 0.814 240 A HN 0.313 nan 8.150 nan 0.000 0.444 241 I N -0.523 120.217 120.570 0.283 0.000 2.151 241 I HA -0.285 3.884 4.170 -0.001 0.000 0.243 241 I C 2.853 179.109 176.117 0.231 0.000 1.080 241 I CA 1.747 63.215 61.300 0.278 0.000 1.339 241 I CB -0.356 37.756 38.000 0.186 0.000 1.039 241 I HN 0.438 nan 8.210 nan 0.000 0.409 242 S N 0.521 116.318 115.700 0.163 0.000 2.382 242 S HA -0.236 4.234 4.470 -0.001 0.000 0.228 242 S C 2.057 176.713 174.600 0.094 0.000 1.027 242 S CA 1.302 59.569 58.200 0.112 0.000 0.991 242 S CB -0.497 62.754 63.200 0.086 0.000 0.823 242 S HN 0.440 nan 8.310 nan 0.000 0.469 243 F N 0.703 120.624 119.950 -0.048 0.000 2.069 243 F HA -0.066 4.461 4.527 -0.001 0.000 0.298 243 F C 1.696 177.385 175.800 -0.186 0.000 1.113 243 F CA 1.908 59.789 58.000 -0.197 0.000 1.214 243 F CB -0.728 38.016 39.000 -0.427 0.000 0.978 243 F HN 0.313 nan 8.300 nan 0.000 0.474 244 W N 0.578 121.924 121.300 0.076 0.000 2.388 244 W HA -0.130 4.529 4.660 -0.001 0.000 0.294 244 W C 2.713 179.223 176.519 -0.016 0.000 1.212 244 W CA 1.339 58.669 57.345 -0.026 0.000 1.271 244 W CB -0.686 28.784 29.460 0.016 0.000 1.126 244 W HN 0.133 nan 8.180 nan 0.000 0.535 245 Q N 0.053 119.971 119.800 0.197 0.000 2.083 245 Q HA -0.142 4.198 4.340 -0.001 0.000 0.198 245 Q C 1.660 177.690 176.000 0.050 0.000 0.969 245 Q CA 1.432 57.312 55.803 0.127 0.000 0.838 245 Q CB -0.054 28.749 28.738 0.108 0.000 0.900 245 Q HN 0.220 nan 8.270 nan 0.000 0.436 246 N N -0.827 117.860 118.700 -0.021 0.000 2.397 246 N HA 0.014 4.754 4.740 -0.001 0.000 0.190 246 N C 0.202 175.638 175.510 -0.124 0.000 1.099 246 N CA 0.544 53.565 53.050 -0.049 0.000 0.876 246 N CB 0.689 39.161 38.487 -0.025 0.000 1.143 246 N HN 0.194 nan 8.380 nan 0.000 0.468 247 D N -0.773 119.455 120.400 -0.286 0.000 2.455 247 D HA -0.008 4.631 4.640 -0.001 0.000 0.228 247 D C 0.321 176.322 176.300 -0.497 0.000 1.070 247 D CA -0.161 53.604 54.000 -0.391 0.000 0.881 247 D CB 0.592 41.131 40.800 -0.434 0.000 1.087 247 D HN 0.203 nan 8.370 nan 0.000 0.498 248 W N 2.697 123.463 121.300 -0.890 0.000 2.308 248 W HA 0.091 4.751 4.660 -0.001 0.000 0.324 248 W C -0.079 176.315 176.519 -0.209 0.000 1.387 248 W CA 0.209 57.191 57.345 -0.606 0.000 1.250 248 W CB 0.467 29.675 29.460 -0.420 0.000 1.257 248 W HN -0.159 nan 8.180 nan 0.000 0.554 249 N N 4.418 122.695 118.700 -0.706 0.000 2.305 249 N HA 0.083 4.823 4.740 -0.001 0.000 0.248 249 N C 0.423 175.433 175.510 -0.834 0.000 1.290 249 N CA -0.138 52.550 53.050 -0.604 0.000 0.873 249 N CB 1.208 39.504 38.487 -0.319 0.000 1.261 249 N HN 0.428 nan 8.380 nan 0.000 0.504 250 G N 0.247 108.005 108.800 -1.738 0.000 2.543 250 G HA2 0.302 4.261 3.960 -0.001 0.000 0.290 250 G HA3 0.302 4.261 3.960 -0.001 0.000 0.290 250 G C -0.134 174.468 174.900 -0.497 0.000 1.310 250 G CA -0.188 44.148 45.100 -1.272 0.000 1.025 250 G HN 0.056 nan 8.290 nan 0.000 0.502 251 Q N -0.704 119.045 119.800 -0.085 0.000 2.235 251 Q HA 0.470 4.810 4.340 -0.001 0.000 0.250 251 Q C -0.581 175.759 176.000 0.567 0.000 0.909 251 Q CA 0.017 55.947 55.803 0.212 0.000 0.910 251 Q CB 1.551 30.335 28.738 0.077 0.000 1.223 251 Q HN 0.401 nan 8.270 nan 0.000 0.432 252 T N 1.894 116.860 114.554 0.686 0.000 2.893 252 T HA 0.567 4.916 4.350 -0.001 0.000 0.291 252 T C -1.517 173.553 174.700 0.616 0.000 1.028 252 T CA -0.509 61.984 62.100 0.655 0.000 0.995 252 T CB 0.784 69.930 68.868 0.463 0.000 1.051 252 T HN 0.399 nan 8.240 nan 0.000 0.470 253 F N 3.306 123.432 119.950 0.293 0.000 2.536 253 F HA 0.695 5.222 4.527 -0.001 0.000 0.322 253 F C -0.815 174.961 175.800 -0.040 0.000 1.144 253 F CA -1.074 56.908 58.000 -0.031 0.000 0.924 253 F CB 1.504 40.356 39.000 -0.246 0.000 1.181 253 F HN 0.498 nan 8.300 nan 0.000 0.438 254 M N 6.128 125.314 119.600 -0.690 0.000 2.364 254 M HA 0.820 5.299 4.480 -0.001 0.000 0.334 254 M C -1.677 174.181 176.300 -0.737 0.000 1.107 254 M CA -0.451 54.528 55.300 -0.535 0.000 0.988 254 M CB 1.497 33.866 32.600 -0.385 0.000 1.673 254 M HN 0.766 nan 8.290 nan 0.000 0.441 255 A N 6.348 128.920 122.820 -0.414 0.000 2.343 255 A HA 0.772 5.092 4.320 -0.001 0.000 0.308 255 A C -1.258 176.182 177.584 -0.239 0.000 1.092 255 A CA -0.716 51.144 52.037 -0.296 0.000 0.751 255 A CB 0.894 19.854 19.000 -0.066 0.000 1.203 255 A HN 0.903 nan 8.150 nan 0.000 0.452 256 I N 2.216 122.637 120.570 -0.248 0.000 2.378 256 I HA 0.419 4.589 4.170 -0.001 0.000 0.291 256 I C 0.876 176.875 176.117 -0.196 0.000 0.992 256 I CA -0.675 60.484 61.300 -0.235 0.000 1.154 256 I CB 2.149 39.982 38.000 -0.278 0.000 1.315 256 I HN 0.749 nan 8.210 nan 0.000 0.448 257 G N 6.644 115.340 108.800 -0.174 0.000 2.394 257 G HA2 0.198 4.158 3.960 -0.001 0.000 0.298 257 G HA3 0.198 4.158 3.960 -0.001 0.000 0.298 257 G C 0.909 175.739 174.900 -0.116 0.000 1.087 257 G CA -0.457 44.553 45.100 -0.151 0.000 1.035 257 G HN 0.537 nan 8.290 nan 0.000 0.420 258 M N 1.811 121.340 119.600 -0.118 0.000 2.374 258 M HA 0.001 4.480 4.480 -0.001 0.000 0.264 258 M C 1.934 178.212 176.300 -0.036 0.000 1.067 258 M CA 1.212 56.468 55.300 -0.073 0.000 1.103 258 M CB -0.435 32.126 32.600 -0.066 0.000 1.402 258 M HN 0.468 nan 8.290 nan 0.000 0.444 259 K N -0.025 120.358 120.400 -0.028 0.000 2.404 259 K HA 0.011 4.331 4.320 -0.001 0.000 0.194 259 K C 0.129 176.751 176.600 0.036 0.000 1.023 259 K CA -0.205 56.087 56.287 0.008 0.000 1.094 259 K CB 0.088 32.599 32.500 0.018 0.000 0.841 259 K HN 0.115 nan 8.250 nan 0.000 0.523 260 D N 1.927 122.342 120.400 0.025 0.000 2.450 260 D HA -0.032 4.607 4.640 -0.001 0.000 0.247 260 D C 0.410 176.737 176.300 0.045 0.000 1.162 260 D CA 0.603 54.634 54.000 0.051 0.000 0.879 260 D CB 0.919 41.730 40.800 0.017 0.000 1.163 260 D HN -0.064 nan 8.370 nan 0.000 0.472 261 K N 2.710 123.166 120.400 0.094 0.000 2.418 261 K HA 0.010 4.330 4.320 -0.001 0.000 0.195 261 K C 1.127 177.769 176.600 0.070 0.000 1.035 261 K CA 0.185 56.536 56.287 0.108 0.000 1.003 261 K CB 0.403 33.015 32.500 0.187 0.000 0.793 261 K HN 0.331 nan 8.250 nan 0.000 0.494 262 L N -0.325 120.865 121.223 -0.056 0.000 2.194 262 L HA 0.079 4.419 4.340 -0.001 0.000 0.197 262 L C 0.980 177.628 176.870 -0.370 0.000 1.106 262 L CA 1.206 55.911 54.840 -0.224 0.000 0.785 262 L CB 0.040 41.730 42.059 -0.616 0.000 0.960 262 L HN -0.014 nan 8.230 nan 0.000 0.465 263 L N -0.249 120.781 121.223 -0.322 0.000 2.999 263 L HA 0.416 4.756 4.340 -0.001 0.000 0.263 263 L C 0.589 177.340 176.870 -0.198 0.000 1.320 263 L CA -0.534 54.092 54.840 -0.357 0.000 0.913 263 L CB -0.112 41.712 42.059 -0.391 0.000 1.296 263 L HN 0.188 nan 8.230 nan 0.000 0.546 264 G N 0.578 109.305 108.800 -0.121 0.000 2.546 264 G HA2 0.200 4.159 3.960 -0.001 0.000 0.239 264 G HA3 0.200 4.159 3.960 -0.001 0.000 0.239 264 G C -1.640 173.219 174.900 -0.068 0.000 1.476 264 G CA -0.570 44.481 45.100 -0.082 0.000 1.064 264 G HN 0.098 nan 8.290 nan 0.000 0.561 265 P HA -0.096 nan 4.420 nan 0.000 0.217 265 P C 1.046 178.436 177.300 0.149 0.000 1.151 265 P CA 1.493 64.643 63.100 0.082 0.000 0.849 265 P CB 0.062 31.879 31.700 0.195 0.000 0.787 266 D N -1.355 119.102 120.400 0.095 0.000 2.158 266 D HA -0.118 4.521 4.640 -0.001 0.000 0.197 266 D C 1.815 178.180 176.300 0.108 0.000 0.995 266 D CA 1.026 55.082 54.000 0.095 0.000 0.846 266 D CB -0.593 40.253 40.800 0.076 0.000 0.941 266 D HN 0.056 nan 8.370 nan 0.000 0.456 267 V N -0.112 119.846 119.914 0.073 0.000 2.795 267 V HA -0.024 4.096 4.120 -0.001 0.000 0.243 267 V C 2.082 178.233 176.094 0.095 0.000 1.069 267 V CA 0.659 63.031 62.300 0.119 0.000 1.089 267 V CB -0.003 31.788 31.823 -0.053 0.000 0.756 267 V HN 0.161 nan 8.190 nan 0.000 0.471 268 M N -1.236 118.334 119.600 -0.051 0.000 2.288 268 M HA -0.022 4.458 4.480 -0.001 0.000 0.266 268 M C 2.204 178.404 176.300 -0.167 0.000 1.072 268 M CA 1.581 56.779 55.300 -0.170 0.000 1.132 268 M CB -0.879 31.539 32.600 -0.303 0.000 1.386 268 M HN 0.357 nan 8.290 nan 0.000 0.432 269 Y N 0.480 120.769 120.300 -0.018 0.000 2.163 269 Y HA -0.105 4.444 4.550 -0.001 0.000 0.288 269 Y C -0.270 175.635 175.900 0.009 0.000 1.136 269 Y CA 1.629 59.719 58.100 -0.017 0.000 1.147 269 Y CB -2.277 36.169 38.460 -0.024 0.000 0.987 269 Y HN 0.211 nan 8.280 nan 0.000 0.509 270 P HA -0.225 nan 4.420 nan 0.000 0.216 270 P C 1.734 179.139 177.300 0.175 0.000 1.150 270 P CA 1.672 64.840 63.100 0.114 0.000 0.843 270 P CB -0.068 31.651 31.700 0.031 0.000 0.787 271 M N -0.156 119.587 119.600 0.237 0.000 2.117 271 M HA -0.145 4.334 4.480 -0.001 0.000 0.262 271 M C 2.026 178.332 176.300 0.009 0.000 1.065 271 M CA 1.798 57.185 55.300 0.145 0.000 1.114 271 M CB -0.912 31.651 32.600 -0.061 0.000 1.361 271 M HN -0.293 nan 8.290 nan 0.000 0.408 272 K N -0.499 119.886 120.400 -0.024 0.000 2.074 272 K HA -0.190 4.129 4.320 -0.001 0.000 0.209 272 K C 1.733 178.355 176.600 0.037 0.000 1.048 272 K CA 1.721 57.991 56.287 -0.028 0.000 0.926 272 K CB -0.320 32.163 32.500 -0.029 0.000 0.713 272 K HN 0.426 nan 8.250 nan 0.000 0.444 273 A N 0.849 123.710 122.820 0.069 0.000 2.067 273 A HA -0.065 4.255 4.320 -0.001 0.000 0.219 273 A C 1.945 179.576 177.584 0.079 0.000 1.158 273 A CA 1.026 53.106 52.037 0.072 0.000 0.661 273 A CB -0.322 18.715 19.000 0.063 0.000 0.801 273 A HN 0.332 nan 8.150 nan 0.000 0.452 274 L N -0.760 120.515 121.223 0.087 0.000 2.418 274 L HA 0.196 4.535 4.340 -0.001 0.000 0.218 274 L C 0.067 177.031 176.870 0.158 0.000 1.125 274 L CA 0.138 55.050 54.840 0.120 0.000 0.835 274 L CB -0.127 42.020 42.059 0.146 0.000 0.953 274 L HN 0.239 nan 8.230 nan 0.000 0.454 275 I N 0.912 121.551 120.570 0.115 0.000 2.291 275 I HA 0.064 4.233 4.170 -0.001 0.000 0.290 275 I C 0.139 176.408 176.117 0.252 0.000 1.050 275 I CA -0.542 60.863 61.300 0.175 0.000 1.245 275 I CB 0.750 38.739 38.000 -0.017 0.000 1.405 275 I HN 0.035 nan 8.210 nan 0.000 0.478 276 N N 5.113 124.015 118.700 0.337 0.000 2.365 276 N HA 0.069 4.809 4.740 -0.001 0.000 0.265 276 N C 1.092 176.783 175.510 0.302 0.000 1.288 276 N CA 1.656 54.866 53.050 0.268 0.000 0.869 276 N CB 0.521 39.135 38.487 0.212 0.000 1.071 276 N HN 0.853 nan 8.380 nan 0.000 0.480 277 G N 2.319 111.234 108.800 0.192 0.000 2.162 277 G HA2 -0.295 3.664 3.960 -0.001 0.000 0.260 277 G HA3 -0.295 3.664 3.960 -0.001 0.000 0.260 277 G C 0.482 175.510 174.900 0.214 0.000 0.976 277 G CA 0.189 45.395 45.100 0.177 0.000 0.655 277 G HN 0.859 nan 8.290 nan 0.000 0.533 278 C N 3.494 122.917 119.300 0.205 0.000 2.638 278 C HA 0.527 4.987 4.460 -0.001 0.000 0.410 278 C C -0.194 174.854 174.990 0.097 0.000 1.404 278 C CA -0.967 58.142 59.018 0.151 0.000 1.651 278 C CB -0.054 27.731 27.740 0.074 0.000 2.495 278 C HN 0.528 nan 8.230 nan 0.000 0.606 279 P HA 0.163 nan 4.420 nan 0.000 0.279 279 P C -0.644 176.634 177.300 -0.037 0.000 1.282 279 P CA -0.233 62.895 63.100 0.045 0.000 0.788 279 P CB 0.334 32.060 31.700 0.044 0.000 1.139 280 E N 1.086 121.271 120.200 -0.024 0.000 2.442 280 E HA 0.055 4.405 4.350 -0.001 0.000 0.262 280 E C -1.736 174.766 176.600 -0.165 0.000 1.004 280 E CA -1.353 55.024 56.400 -0.039 0.000 0.928 280 E CB -0.088 29.615 29.700 0.005 0.000 0.937 280 E HN 0.254 nan 8.360 nan 0.000 0.446 281 P HA 0.019 nan 4.420 nan 0.000 0.275 281 P C -0.657 176.456 177.300 -0.311 0.000 1.228 281 P CA -0.380 62.508 63.100 -0.352 0.000 0.786 281 P CB 0.560 32.019 31.700 -0.402 0.000 0.927 282 L N 2.362 123.327 121.223 -0.430 0.000 2.369 282 L HA 0.157 4.496 4.340 -0.001 0.000 0.279 282 L C 0.074 176.821 176.870 -0.206 0.000 1.108 282 L CA 0.407 55.096 54.840 -0.250 0.000 0.852 282 L CB -0.468 41.480 42.059 -0.185 0.000 1.169 282 L HN 0.277 nan 8.230 nan 0.000 0.452 283 E N 6.269 126.387 120.200 -0.137 0.000 2.081 283 E HA 0.309 4.659 4.350 -0.001 0.000 0.281 283 E C -0.763 175.758 176.600 -0.132 0.000 0.986 283 E CA -0.097 56.226 56.400 -0.129 0.000 0.796 283 E CB 0.973 30.631 29.700 -0.070 0.000 1.085 283 E HN 0.575 nan 8.360 nan 0.000 0.398 284 I N 3.240 123.697 120.570 -0.188 0.000 2.287 284 I HA 0.127 4.296 4.170 -0.001 0.000 0.290 284 I C 1.241 177.194 176.117 -0.273 0.000 1.069 284 I CA -0.135 60.997 61.300 -0.280 0.000 1.237 284 I CB 1.230 38.963 38.000 -0.445 0.000 1.418 284 I HN 0.649 nan 8.210 nan 0.000 0.481 285 A N 4.170 126.875 122.820 -0.191 0.000 1.940 285 A HA -0.162 4.158 4.320 -0.001 0.000 0.219 285 A C 1.652 179.164 177.584 -0.119 0.000 1.176 285 A CA 1.641 53.608 52.037 -0.116 0.000 0.631 285 A CB -0.207 18.758 19.000 -0.059 0.000 0.814 285 A HN 0.681 nan 8.150 nan 0.000 0.446 286 D N -0.946 119.346 120.400 -0.181 0.000 2.379 286 D HA 0.356 4.995 4.640 -0.001 0.000 0.208 286 D C 0.676 176.917 176.300 -0.098 0.000 1.065 286 D CA 0.674 54.629 54.000 -0.075 0.000 0.848 286 D CB 0.128 40.982 40.800 0.090 0.000 0.949 286 D HN 0.411 nan 8.370 nan 0.000 0.509 287 A N 0.308 122.908 122.820 -0.366 0.000 2.371 287 A HA 0.596 4.916 4.320 -0.001 0.000 0.257 287 A C 1.008 178.577 177.584 -0.025 0.000 1.089 287 A CA 0.114 52.019 52.037 -0.221 0.000 0.794 287 A CB 0.717 19.447 19.000 -0.451 0.000 1.029 287 A HN 0.158 nan 8.150 nan 0.000 0.488 288 G N -0.945 107.919 108.800 0.107 0.000 2.945 288 G HA2 0.334 4.294 3.960 -0.001 0.000 0.156 288 G HA3 0.334 4.294 3.960 -0.001 0.000 0.156 288 G C 0.789 175.750 174.900 0.102 0.000 1.375 288 G CA 0.513 45.692 45.100 0.132 0.000 1.039 288 G HN 0.894 nan 8.290 nan 0.000 0.586 289 H N -0.640 118.431 119.070 0.003 0.000 2.353 289 H HA 0.063 4.619 4.556 -0.001 0.000 0.300 289 H C 0.463 175.594 175.328 -0.328 0.000 1.090 289 H CA 0.875 56.766 56.048 -0.261 0.000 1.327 289 H CB -0.246 29.244 29.762 -0.454 0.000 1.383 289 H HN 0.130 nan 8.280 nan 0.000 0.508 290 F N 0.660 120.668 119.950 0.097 0.000 2.499 290 F HA 0.158 4.685 4.527 -0.000 0.000 0.353 290 F C 1.157 176.983 175.800 0.043 0.000 1.196 290 F CA -0.392 57.623 58.000 0.025 0.000 1.244 290 F CB 0.432 39.505 39.000 0.122 0.000 1.577 290 F HN -0.085 nan 8.300 nan 0.000 0.614 291 V N 1.286 121.237 119.914 0.061 0.000 2.568 291 V HA -0.307 3.812 4.120 -0.001 0.000 0.253 291 V C 1.936 178.130 176.094 0.168 0.000 1.072 291 V CA 1.698 64.047 62.300 0.081 0.000 1.084 291 V CB -0.670 31.140 31.823 -0.022 0.000 0.676 291 V HN 0.609 nan 8.190 nan 0.000 0.469 292 Q N -0.112 119.763 119.800 0.125 0.000 2.439 292 Q HA -0.132 4.208 4.340 -0.001 0.000 0.211 292 Q C 1.976 178.035 176.000 0.098 0.000 0.978 292 Q CA 0.880 56.726 55.803 0.071 0.000 0.897 292 Q CB -0.200 28.488 28.738 -0.084 0.000 0.956 292 Q HN 0.603 nan 8.270 nan 0.000 0.483 293 E N -0.746 119.562 120.200 0.179 0.000 2.482 293 E HA -0.039 4.310 4.350 -0.001 0.000 0.196 293 E C -0.096 176.504 176.600 -0.001 0.000 1.047 293 E CA 0.447 56.909 56.400 0.103 0.000 0.869 293 E CB 0.187 29.963 29.700 0.126 0.000 0.836 293 E HN 0.381 nan 8.360 nan 0.000 0.520 294 F N 0.140 120.109 119.950 0.031 0.000 2.837 294 F HA 0.302 4.829 4.527 -0.000 0.000 0.298 294 F C 1.819 177.620 175.800 0.002 0.000 1.161 294 F CA -0.407 57.603 58.000 0.016 0.000 1.353 294 F CB 0.525 39.539 39.000 0.024 0.000 0.951 294 F HN -0.050 nan 8.300 nan 0.000 0.508 295 G N -0.189 108.671 108.800 0.102 0.000 2.408 295 G HA2 -0.239 3.720 3.960 -0.001 0.000 0.217 295 G HA3 -0.239 3.720 3.960 -0.001 0.000 0.217 295 G C 1.584 176.467 174.900 -0.028 0.000 1.150 295 G CA 0.667 45.793 45.100 0.043 0.000 0.776 295 G HN 0.426 nan 8.290 nan 0.000 0.542 296 E N -0.002 120.166 120.200 -0.053 0.000 2.038 296 E HA -0.244 4.106 4.350 -0.001 0.000 0.195 296 E C 2.381 178.943 176.600 -0.063 0.000 1.000 296 E CA 1.411 57.754 56.400 -0.095 0.000 0.803 296 E CB -0.245 29.404 29.700 -0.084 0.000 0.750 296 E HN 0.597 nan 8.360 nan 0.000 0.448 297 Q N 0.283 120.090 119.800 0.011 0.000 2.045 297 Q HA -0.193 4.146 4.340 -0.001 0.000 0.206 297 Q C 2.245 178.269 176.000 0.040 0.000 0.991 297 Q CA 2.266 58.097 55.803 0.048 0.000 0.851 297 Q CB -0.053 28.769 28.738 0.139 0.000 0.911 297 Q HN 0.267 nan 8.270 nan 0.000 0.418 298 V N 1.228 121.191 119.914 0.081 0.000 2.287 298 V HA -0.295 3.824 4.120 -0.001 0.000 0.248 298 V C 2.480 178.580 176.094 0.011 0.000 1.053 298 V CA 1.926 64.297 62.300 0.118 0.000 1.027 298 V CB -1.248 30.684 31.823 0.182 0.000 0.646 298 V HN 0.558 nan 8.190 nan 0.000 0.447 299 A N -0.146 122.629 122.820 -0.075 0.000 1.902 299 A HA -0.216 4.104 4.320 -0.001 0.000 0.217 299 A C 2.391 179.876 177.584 -0.165 0.000 1.181 299 A CA 1.789 53.703 52.037 -0.204 0.000 0.623 299 A CB -0.491 18.065 19.000 -0.740 0.000 0.818 299 A HN 0.507 nan 8.150 nan 0.000 0.443 300 R N -0.565 119.839 120.500 -0.160 0.000 2.081 300 R HA -0.099 4.240 4.340 -0.001 0.000 0.235 300 R C 2.007 178.224 176.300 -0.138 0.000 1.131 300 R CA 1.341 57.368 56.100 -0.120 0.000 0.960 300 R CB -0.281 29.969 30.300 -0.085 0.000 0.856 300 R HN 0.491 nan 8.270 nan 0.000 0.436 301 E N 0.633 120.732 120.200 -0.169 0.000 2.106 301 E HA -0.107 4.243 4.350 -0.001 0.000 0.192 301 E C 1.992 178.188 176.600 -0.674 0.000 0.984 301 E CA 1.161 57.413 56.400 -0.247 0.000 0.806 301 E CB -0.195 29.468 29.700 -0.062 0.000 0.750 301 E HN 0.311 nan 8.360 nan 0.000 0.458 302 A N 1.398 123.631 122.820 -0.980 0.000 1.877 302 A HA -0.146 4.174 4.320 -0.001 0.000 0.216 302 A C 2.405 179.562 177.584 -0.712 0.000 1.186 302 A CA 1.128 52.341 52.037 -1.373 0.000 0.620 302 A CB -0.787 17.784 19.000 -0.716 0.000 0.822 302 A HN 0.179 nan 8.150 nan 0.000 0.443 303 L N -0.761 120.339 121.223 -0.206 0.000 2.042 303 L HA -0.232 4.108 4.340 -0.001 0.000 0.210 303 L C 2.663 179.537 176.870 0.006 0.000 1.076 303 L CA 1.817 56.691 54.840 0.057 0.000 0.749 303 L CB -0.430 41.689 42.059 0.099 0.000 0.893 303 L HN 0.387 nan 8.230 nan 0.000 0.432 304 K N -1.037 119.317 120.400 -0.076 0.000 2.026 304 K HA -0.252 4.068 4.320 -0.001 0.000 0.208 304 K C 2.129 178.719 176.600 -0.017 0.000 1.048 304 K CA 1.710 57.979 56.287 -0.030 0.000 0.929 304 K CB -0.303 32.178 32.500 -0.032 0.000 0.713 304 K HN 0.283 nan 8.250 nan 0.000 0.439 305 H N 0.086 119.031 119.070 -0.208 0.000 2.319 305 H HA -0.137 4.418 4.556 -0.001 0.000 0.299 305 H C 1.710 177.048 175.328 0.016 0.000 1.092 305 H CA 1.925 57.894 56.048 -0.131 0.000 1.302 305 H CB -0.087 29.547 29.762 -0.212 0.000 1.373 305 H HN 0.058 nan 8.280 nan 0.000 0.497 306 F N 0.427 120.398 119.950 0.035 0.000 2.171 306 F HA -0.038 4.488 4.527 -0.001 0.000 0.300 306 F C 2.777 178.557 175.800 -0.033 0.000 1.090 306 F CA 1.045 59.048 58.000 0.004 0.000 1.293 306 F CB -1.303 37.749 39.000 0.086 0.000 1.013 306 F HN 0.357 nan 8.300 nan 0.000 0.486 307 A N -0.449 122.472 122.820 0.167 0.000 2.015 307 A HA -0.134 4.186 4.320 -0.001 0.000 0.219 307 A C 2.077 179.682 177.584 0.034 0.000 1.163 307 A CA 1.365 53.456 52.037 0.090 0.000 0.646 307 A CB -0.640 18.406 19.000 0.077 0.000 0.806 307 A HN 0.427 nan 8.150 nan 0.000 0.448 308 E N -0.370 119.829 120.200 -0.002 0.000 2.299 308 E HA 0.001 4.350 4.350 -0.001 0.000 0.193 308 E C 0.897 177.469 176.600 -0.047 0.000 0.998 308 E CA 0.877 57.262 56.400 -0.025 0.000 0.851 308 E CB 0.106 29.788 29.700 -0.029 0.000 0.795 308 E HN 0.764 nan 8.360 nan 0.000 0.492 309 T N 0.000 114.508 114.554 -0.077 0.000 3.816 309 T HA 0.000 4.349 4.350 -0.001 0.000 0.228 309 T CA 0.000 62.059 62.100 -0.068 0.000 1.349 309 T CB 0.000 68.783 68.868 -0.141 0.000 0.612 309 T HN 0.000 nan 8.240 nan 0.000 0.658