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 1dlp_1_A DATA FIRST_RESID 1 DATA SEQUENCE NNILFGLSHE GSHPQTLHAA QSLELSSFRF TMQSDcNLVL FDSDVRVWAS DATA SEQUENCE NTAGATGcRA VLQSDGLLVI LTAQNTIRWS SGTKGSIGNY VLVLQPDRTV DATA SEQUENCE TIYGPGLWDS GTSNKGSVVV ANNGNSILYS TXXNDNHPQT LHATQSLQLS DATA SEQUENCE PYRLSMETDc NLVLFDRDDR VWSTNTAGKG TGcRAVLQPN GRMDVLTNQN DATA SEQUENCE IAVWTSGNSR SAGRYVFVLQ PDRNLAIYGG ALWTT VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.568 175.510 0.096 0.000 1.280 1 N CA 0.000 53.112 53.050 0.103 0.000 0.885 1 N CB 0.000 38.570 38.487 0.139 0.000 1.341 2 N N -0.226 118.527 118.700 0.087 0.000 1.900 2 N HA 0.097 4.837 4.740 -0.000 0.000 0.227 2 N C 0.019 175.549 175.510 0.032 0.000 1.411 2 N CA -0.112 52.979 53.050 0.069 0.000 0.780 2 N CB 0.664 39.194 38.487 0.072 0.000 1.082 2 N HN 0.549 nan 8.380 nan 0.000 0.505 3 I N 1.244 121.813 120.570 -0.000 0.000 3.378 3 I HA 0.204 4.374 4.170 -0.000 0.000 0.284 3 I C -0.300 175.778 176.117 -0.065 0.000 1.157 3 I CA -0.535 60.703 61.300 -0.103 0.000 1.193 3 I CB 0.894 38.782 38.000 -0.187 0.000 1.461 3 I HN 0.123 nan 8.210 nan 0.000 0.674 4 L N 3.686 124.810 121.223 -0.165 0.000 2.470 4 L HA 0.438 4.778 4.340 -0.000 0.000 0.268 4 L C -1.793 174.986 176.870 -0.151 0.000 0.964 4 L CA -0.594 54.224 54.840 -0.037 0.000 0.839 4 L CB 1.670 43.761 42.059 0.053 0.000 1.276 4 L HN 0.401 nan 8.230 nan 0.000 0.403 5 F N 2.746 122.694 119.950 -0.002 0.000 2.385 5 F HA 0.714 5.241 4.527 -0.000 0.000 0.336 5 F C 1.156 176.924 175.800 -0.054 0.000 1.100 5 F CA -0.090 57.881 58.000 -0.048 0.000 1.116 5 F CB 1.605 40.556 39.000 -0.082 0.000 1.166 5 F HN 0.532 nan 8.300 nan 0.000 0.511 6 G N 1.678 110.540 108.800 0.103 0.000 2.702 6 G HA2 0.407 4.367 3.960 -0.000 0.000 0.254 6 G HA3 0.407 4.367 3.960 -0.000 0.000 0.254 6 G C 0.873 175.804 174.900 0.051 0.000 1.380 6 G CA -0.771 44.356 45.100 0.045 0.000 1.042 6 G HN 0.629 nan 8.290 nan 0.000 0.557 7 L N 0.147 121.386 121.223 0.027 0.000 1.990 7 L HA -0.085 4.255 4.340 -0.000 0.000 0.213 7 L C 1.718 178.612 176.870 0.040 0.000 1.072 7 L CA 1.307 56.164 54.840 0.028 0.000 0.755 7 L CB -0.740 41.326 42.059 0.011 0.000 0.889 7 L HN 0.361 nan 8.230 nan 0.000 0.432 8 S N -1.431 114.301 115.700 0.054 0.000 2.549 8 S HA 0.164 4.634 4.470 -0.000 0.000 0.279 8 S C 0.276 174.934 174.600 0.097 0.000 1.321 8 S CA 0.079 58.325 58.200 0.077 0.000 1.054 8 S CB 1.156 64.397 63.200 0.069 0.000 0.899 8 S HN 0.569 nan 8.310 nan 0.000 0.497 9 H N 1.515 120.554 119.070 -0.052 0.000 1.472 9 H HA -0.262 4.294 4.556 -0.000 0.000 0.090 9 H C -0.067 175.201 175.328 -0.100 0.000 0.607 9 H CA 1.860 57.860 56.048 -0.080 0.000 1.899 9 H CB -1.459 28.276 29.762 -0.044 0.000 2.254 9 H HN 0.721 nan 8.280 nan 0.000 0.961 10 E N 2.827 122.947 120.200 -0.133 0.000 3.619 10 E HA -0.014 4.336 4.350 -0.000 0.000 0.269 10 E C 0.827 177.216 176.600 -0.351 0.000 1.087 10 E CA 0.884 57.116 56.400 -0.281 0.000 1.113 10 E CB -1.496 28.180 29.700 -0.040 0.000 1.004 10 E HN 0.690 nan 8.360 nan 0.000 0.431 11 G N 2.469 111.041 108.800 -0.379 0.000 1.969 11 G HA2 -0.257 3.703 3.960 -0.000 0.000 0.238 11 G HA3 -0.257 3.703 3.960 -0.000 0.000 0.238 11 G C -0.126 174.609 174.900 -0.275 0.000 0.690 11 G CA 0.501 45.432 45.100 -0.281 0.000 0.979 11 G HN 0.261 nan 8.290 nan 0.000 0.375 12 S N 1.578 116.926 115.700 -0.586 0.000 2.454 12 S HA 0.632 5.102 4.470 -0.000 0.000 0.306 12 S C -0.224 174.006 174.600 -0.618 0.000 1.100 12 S CA -0.889 56.898 58.200 -0.688 0.000 1.087 12 S CB 1.918 64.334 63.200 -1.307 0.000 1.019 12 S HN 0.530 nan 8.310 nan 0.000 0.480 13 H N 0.534 119.493 119.070 -0.185 0.000 2.864 13 H HA 0.489 5.045 4.556 -0.000 0.000 0.354 13 H C -2.335 173.109 175.328 0.194 0.000 1.208 13 H CA -1.652 54.421 56.048 0.042 0.000 1.191 13 H CB 0.548 30.321 29.762 0.017 0.000 1.889 13 H HN 0.327 nan 8.280 nan 0.000 0.574 14 P HA -0.161 nan 4.420 nan 0.000 0.276 14 P C 0.340 177.800 177.300 0.267 0.000 1.202 14 P CA 1.044 64.316 63.100 0.288 0.000 0.786 14 P CB 0.630 32.460 31.700 0.217 0.000 0.782 15 Q N -0.849 119.091 119.800 0.233 0.000 2.040 15 Q HA 0.139 4.479 4.340 -0.000 0.000 0.212 15 Q C -0.608 175.457 176.000 0.109 0.000 0.766 15 Q CA 0.353 56.249 55.803 0.155 0.000 0.967 15 Q CB 1.057 29.844 28.738 0.081 0.000 1.202 15 Q HN 0.478 nan 8.270 nan 0.000 0.446 16 T N 0.948 115.559 114.554 0.096 0.000 2.942 16 T HA 0.487 4.837 4.350 -0.000 0.000 0.327 16 T C -1.280 173.404 174.700 -0.027 0.000 1.360 16 T CA -0.551 61.538 62.100 -0.018 0.000 1.055 16 T CB 1.514 70.296 68.868 -0.144 0.000 1.261 16 T HN 0.043 nan 8.240 nan 0.000 0.485 17 L N 2.581 123.746 121.223 -0.096 0.000 2.349 17 L HA 0.680 5.020 4.340 -0.000 0.000 0.278 17 L C -0.640 176.139 176.870 -0.152 0.000 0.996 17 L CA -0.977 53.841 54.840 -0.037 0.000 0.825 17 L CB 1.136 43.199 42.059 0.007 0.000 1.243 17 L HN 0.665 nan 8.230 nan 0.000 0.412 18 H N 1.132 120.207 119.070 0.009 0.000 2.615 18 H HA 0.424 4.980 4.556 -0.000 0.000 0.346 18 H C 0.919 176.240 175.328 -0.011 0.000 1.200 18 H CA -0.103 55.944 56.048 -0.001 0.000 1.264 18 H CB 1.749 31.512 29.762 0.002 0.000 1.699 18 H HN 0.770 nan 8.280 nan 0.000 0.567 19 A N 1.025 123.948 122.820 0.171 0.000 2.401 19 A HA -0.032 4.288 4.320 -0.000 0.000 0.212 19 A C 1.028 178.645 177.584 0.056 0.000 1.282 19 A CA 1.886 53.975 52.037 0.086 0.000 0.701 19 A CB -1.350 17.727 19.000 0.128 0.000 0.794 19 A HN 0.915 nan 8.150 nan 0.000 0.531 20 A N -1.910 120.937 122.820 0.045 0.000 2.130 20 A HA 0.362 4.682 4.320 -0.000 0.000 0.228 20 A C -0.279 177.317 177.584 0.020 0.000 2.820 20 A CA 0.037 52.085 52.037 0.017 0.000 1.926 20 A CB -0.659 18.343 19.000 0.004 0.000 0.309 20 A HN 0.417 nan 8.150 nan 0.000 0.825 21 Q N 1.553 121.375 119.800 0.036 0.000 2.363 21 Q HA 0.575 4.915 4.340 -0.000 0.000 0.265 21 Q C 0.134 176.162 176.000 0.045 0.000 1.032 21 Q CA -0.161 55.673 55.803 0.052 0.000 0.746 21 Q CB 1.411 30.203 28.738 0.089 0.000 1.237 21 Q HN 0.692 nan 8.270 nan 0.000 0.475 22 S N 2.602 118.333 115.700 0.051 0.000 2.681 22 S HA 0.543 5.013 4.470 -0.000 0.000 0.270 22 S C -0.043 174.632 174.600 0.124 0.000 1.209 22 S CA -0.846 57.402 58.200 0.080 0.000 0.988 22 S CB 0.961 64.200 63.200 0.064 0.000 1.006 22 S HN 0.577 nan 8.310 nan 0.000 0.558 23 L N 0.899 122.236 121.223 0.190 0.000 2.296 23 L HA 0.524 4.864 4.340 -0.000 0.000 0.286 23 L C -0.162 176.819 176.870 0.185 0.000 1.023 23 L CA -0.257 54.701 54.840 0.197 0.000 0.812 23 L CB 1.532 43.740 42.059 0.248 0.000 1.223 23 L HN 0.779 nan 8.230 nan 0.000 0.421 24 E N 2.864 123.148 120.200 0.139 0.000 2.199 24 E HA 0.495 4.845 4.350 -0.000 0.000 0.265 24 E C -1.434 175.233 176.600 0.112 0.000 0.882 24 E CA -0.630 55.849 56.400 0.132 0.000 0.759 24 E CB 2.283 32.039 29.700 0.093 0.000 1.148 24 E HN 0.164 nan 8.360 nan 0.000 0.412 25 L N 2.051 123.350 121.223 0.125 0.000 2.333 25 L HA 0.399 4.739 4.340 -0.000 0.000 0.269 25 L C -0.179 176.655 176.870 -0.060 0.000 1.010 25 L CA -0.445 54.419 54.840 0.040 0.000 0.818 25 L CB 1.814 43.898 42.059 0.042 0.000 1.306 25 L HN 0.587 nan 8.230 nan 0.000 0.430 26 S N 2.243 117.873 115.700 -0.116 0.000 4.268 26 S HA -0.146 4.323 4.470 -0.000 0.000 0.291 26 S C 1.377 175.884 174.600 -0.154 0.000 0.440 26 S CA 1.560 59.667 58.200 -0.156 0.000 1.363 26 S CB -0.658 62.385 63.200 -0.261 0.000 1.853 26 S HN 1.499 nan 8.310 nan 0.000 0.331 27 S N 3.363 119.038 115.700 -0.042 0.000 1.703 27 S HA -0.252 4.218 4.470 -0.000 0.000 0.232 27 S C 0.424 175.154 174.600 0.218 0.000 0.865 27 S CA 1.495 59.712 58.200 0.027 0.000 1.462 27 S CB -2.393 60.791 63.200 -0.026 0.000 1.879 27 S HN 0.756 nan 8.310 nan 0.000 0.532 28 F N 3.011 123.009 119.950 0.079 0.000 2.375 28 F HA 0.715 5.242 4.527 -0.000 0.000 0.313 28 F C 1.224 177.092 175.800 0.113 0.000 1.176 28 F CA -0.667 57.397 58.000 0.107 0.000 1.142 28 F CB 0.569 39.618 39.000 0.083 0.000 1.275 28 F HN 0.311 nan 8.300 nan 0.000 0.544 29 R N 1.953 122.688 120.500 0.393 0.000 3.321 29 R HA 0.125 4.465 4.340 -0.000 0.000 0.285 29 R C -1.928 174.607 176.300 0.391 0.000 1.149 29 R CA -0.565 55.715 56.100 0.301 0.000 1.191 29 R CB 0.886 31.316 30.300 0.217 0.000 1.276 29 R HN 0.743 nan 8.270 nan 0.000 0.429 30 F N 2.496 122.543 119.950 0.161 0.000 2.430 30 F HA 0.375 4.902 4.527 -0.000 0.000 0.362 30 F C -0.162 175.707 175.800 0.114 0.000 1.103 30 F CA -0.614 57.472 58.000 0.143 0.000 1.045 30 F CB 1.634 40.673 39.000 0.065 0.000 1.276 30 F HN 0.418 nan 8.300 nan 0.000 0.444 31 T N 4.925 119.533 114.554 0.090 0.000 2.728 31 T HA 0.211 4.561 4.350 -0.000 0.000 0.296 31 T C 0.268 174.887 174.700 -0.136 0.000 0.940 31 T CA -0.879 61.219 62.100 -0.003 0.000 1.013 31 T CB 0.973 69.866 68.868 0.041 0.000 0.912 31 T HN 0.670 nan 8.240 nan 0.000 0.484 32 M N 5.002 124.505 119.600 -0.161 0.000 3.102 32 M HA 0.182 4.662 4.480 -0.000 0.000 0.269 32 M C -0.059 176.201 176.300 -0.067 0.000 1.551 32 M CA -0.323 54.887 55.300 -0.150 0.000 1.629 32 M CB -1.537 31.001 32.600 -0.102 0.000 1.324 32 M HN 0.857 nan 8.290 nan 0.000 0.509 33 Q N 0.602 120.369 119.800 -0.055 0.000 2.195 33 Q HA 0.596 4.936 4.340 -0.000 0.000 0.250 33 Q C 1.041 177.028 176.000 -0.023 0.000 0.988 33 Q CA -0.564 55.228 55.803 -0.018 0.000 0.911 33 Q CB 0.078 28.823 28.738 0.011 0.000 1.258 33 Q HN 0.510 nan 8.270 nan 0.000 0.475 34 S N 0.310 116.006 115.700 -0.008 0.000 2.559 34 S HA -0.319 4.151 4.470 -0.000 0.000 0.296 34 S C 0.262 174.859 174.600 -0.005 0.000 1.206 34 S CA 2.223 60.422 58.200 -0.002 0.000 1.088 34 S CB -0.907 62.293 63.200 0.000 0.000 0.943 34 S HN 0.912 nan 8.310 nan 0.000 0.467 35 D N -2.161 118.232 120.400 -0.011 0.000 2.895 35 D HA 0.472 5.112 4.640 -0.000 0.000 0.350 35 D C 0.137 176.420 176.300 -0.029 0.000 1.389 35 D CA -0.295 53.696 54.000 -0.015 0.000 0.812 35 D CB -0.869 39.923 40.800 -0.013 0.000 1.164 35 D HN 0.256 nan 8.370 nan 0.000 0.455 36 c N -0.650 117.927 118.600 -0.039 0.000 4.320 36 c HA -0.226 4.344 4.570 -0.000 0.000 0.281 36 c C 0.526 174.555 174.090 -0.102 0.000 1.432 36 c CA -0.016 56.277 56.329 -0.060 0.000 1.884 36 c CB -2.940 39.541 42.510 -0.048 0.000 1.378 36 c HN 0.774 nan 8.230 nan 0.000 0.771 37 N N 0.174 118.818 118.700 -0.093 0.000 2.456 37 N HA 0.517 5.257 4.740 -0.000 0.000 0.288 37 N C -0.604 174.817 175.510 -0.149 0.000 1.059 37 N CA -0.597 52.373 53.050 -0.132 0.000 0.946 37 N CB 0.677 39.103 38.487 -0.101 0.000 1.150 37 N HN 0.251 nan 8.380 nan 0.000 0.479 38 L N 5.467 126.554 121.223 -0.227 0.000 2.371 38 L HA 0.408 4.748 4.340 -0.000 0.000 0.262 38 L C -1.180 175.636 176.870 -0.090 0.000 1.054 38 L CA -0.539 54.135 54.840 -0.277 0.000 0.924 38 L CB 0.347 42.173 42.059 -0.389 0.000 1.295 38 L HN 0.194 nan 8.230 nan 0.000 0.441 39 V N 4.063 123.933 119.914 -0.073 0.000 2.715 39 V HA 0.523 4.643 4.120 -0.000 0.000 0.310 39 V C -0.427 175.777 176.094 0.182 0.000 1.054 39 V CA -0.933 61.414 62.300 0.078 0.000 0.928 39 V CB 2.249 34.073 31.823 0.001 0.000 1.007 39 V HN 0.381 nan 8.190 nan 0.000 0.437 40 L N 3.467 124.833 121.223 0.239 0.000 2.322 40 L HA 0.733 5.073 4.340 -0.000 0.000 0.279 40 L C -1.083 175.775 176.870 -0.020 0.000 1.036 40 L CA -0.105 54.883 54.840 0.245 0.000 0.807 40 L CB 1.101 43.272 42.059 0.185 0.000 1.226 40 L HN 0.511 nan 8.230 nan 0.000 0.433 41 F N 1.840 121.860 119.950 0.117 0.000 2.591 41 F HA 0.298 4.824 4.527 -0.000 0.000 0.309 41 F C -0.121 175.734 175.800 0.093 0.000 1.098 41 F CA -0.986 57.066 58.000 0.087 0.000 0.937 41 F CB 1.785 40.843 39.000 0.096 0.000 1.250 41 F HN 0.346 nan 8.300 nan 0.000 0.447 42 D N 2.183 122.756 120.400 0.288 0.000 2.441 42 D HA 0.340 4.980 4.640 -0.000 0.000 0.221 42 D C 0.383 176.863 176.300 0.300 0.000 1.156 42 D CA 0.710 54.888 54.000 0.296 0.000 0.896 42 D CB 0.755 41.660 40.800 0.175 0.000 1.028 42 D HN 0.705 nan 8.370 nan 0.000 0.509 43 S N 3.116 118.969 115.700 0.254 0.000 4.150 43 S HA -0.345 4.125 4.470 -0.000 0.000 0.551 43 S C 0.797 175.507 174.600 0.183 0.000 1.874 43 S CA 1.228 59.528 58.200 0.166 0.000 4.241 43 S CB -1.083 62.201 63.200 0.140 0.000 0.292 43 S HN 0.631 nan 8.310 nan 0.000 0.469 44 D N 1.084 121.589 120.400 0.175 0.000 2.976 44 D HA 0.501 5.141 4.640 -0.000 0.000 0.239 44 D C 0.048 176.494 176.300 0.242 0.000 1.198 44 D CA 0.478 54.600 54.000 0.203 0.000 1.171 44 D CB -0.432 40.446 40.800 0.130 0.000 1.012 44 D HN 1.195 nan 8.370 nan 0.000 0.318 45 V N 0.597 120.606 119.914 0.159 0.000 4.008 45 V HA -0.261 3.858 4.120 -0.000 0.000 0.532 45 V C 0.302 176.457 176.094 0.100 0.000 0.752 45 V CA 1.074 63.438 62.300 0.107 0.000 2.061 45 V CB -0.661 31.211 31.823 0.082 0.000 2.417 45 V HN 0.464 nan 8.190 nan 0.000 0.518 46 R N 4.198 124.677 120.500 -0.036 0.000 2.239 46 R HA 0.539 4.879 4.340 -0.000 0.000 0.332 46 R C 0.564 176.761 176.300 -0.171 0.000 0.988 46 R CA -0.382 55.567 56.100 -0.251 0.000 0.859 46 R CB 1.191 31.364 30.300 -0.213 0.000 1.148 46 R HN 0.612 nan 8.270 nan 0.000 0.482 47 V N 3.450 123.276 119.914 -0.147 0.000 2.581 47 V HA 0.213 4.333 4.120 -0.000 0.000 0.240 47 V C 0.485 176.631 176.094 0.087 0.000 1.054 47 V CA 0.103 62.382 62.300 -0.036 0.000 1.076 47 V CB -0.382 31.422 31.823 -0.032 0.000 0.748 47 V HN 0.704 nan 8.190 nan 0.000 0.474 48 W N -0.340 120.892 121.300 -0.113 0.000 2.882 48 W HA 0.753 5.412 4.660 -0.000 0.000 0.345 48 W C -0.634 175.847 176.519 -0.062 0.000 1.125 48 W CA -0.027 57.287 57.345 -0.052 0.000 1.167 48 W CB 1.761 31.223 29.460 0.003 0.000 1.431 48 W HN 0.217 nan 8.180 nan 0.000 0.543 49 A N 0.963 123.356 122.820 -0.711 0.000 2.536 49 A HA 0.527 4.847 4.320 -0.000 0.000 0.293 49 A C -0.325 176.572 177.584 -1.145 0.000 1.119 49 A CA -0.046 51.601 52.037 -0.650 0.000 0.654 49 A CB 0.816 19.670 19.000 -0.244 0.000 1.291 49 A HN 0.917 nan 8.150 nan 0.000 0.439 50 S N -0.046 115.225 115.700 -0.715 0.000 2.526 50 S HA 0.175 4.644 4.470 -0.000 0.000 0.220 50 S C 0.161 174.587 174.600 -0.291 0.000 1.017 50 S CA 0.476 58.278 58.200 -0.662 0.000 0.930 50 S CB -0.042 62.519 63.200 -1.065 0.000 0.856 50 S HN 1.170 nan 8.310 nan 0.000 0.497 51 N N 1.712 120.231 118.700 -0.302 0.000 2.783 51 N HA -0.112 4.628 4.740 -0.000 0.000 0.247 51 N C -0.424 175.028 175.510 -0.097 0.000 1.089 51 N CA 1.348 54.296 53.050 -0.169 0.000 0.690 51 N CB -2.487 35.921 38.487 -0.132 0.000 0.991 51 N HN 0.730 nan 8.380 nan 0.000 0.552 52 T N -2.908 111.571 114.554 -0.125 0.000 3.255 52 T HA 0.712 5.062 4.350 -0.000 0.000 0.243 52 T C 0.658 175.323 174.700 -0.059 0.000 1.057 52 T CA -0.064 62.003 62.100 -0.054 0.000 1.121 52 T CB 0.733 69.555 68.868 -0.078 0.000 1.104 52 T HN 0.513 nan 8.240 nan 0.000 0.571 53 A N 0.344 123.131 122.820 -0.054 0.000 2.263 53 A HA 0.931 5.251 4.320 -0.000 0.000 0.318 53 A C 1.112 178.683 177.584 -0.023 0.000 1.111 53 A CA -0.371 51.642 52.037 -0.041 0.000 0.901 53 A CB -0.101 18.872 19.000 -0.045 0.000 1.280 53 A HN 1.548 nan 8.150 nan 0.000 0.503 54 G N -1.891 106.897 108.800 -0.020 0.000 2.452 54 G HA2 0.410 4.370 3.960 -0.000 0.000 0.275 54 G HA3 0.410 4.370 3.960 -0.000 0.000 0.275 54 G C 0.024 174.918 174.900 -0.009 0.000 1.131 54 G CA 0.537 45.630 45.100 -0.012 0.000 1.031 54 G HN 2.232 nan 8.290 nan 0.000 0.511 55 A N -0.775 122.040 122.820 -0.009 0.000 2.583 55 A HA 1.096 5.416 4.320 -0.000 0.000 0.299 55 A C 0.007 177.589 177.584 -0.003 0.000 1.258 55 A CA 0.346 52.380 52.037 -0.004 0.000 0.682 55 A CB 1.284 20.283 19.000 -0.002 0.000 1.332 55 A HN 1.839 nan 8.150 nan 0.000 0.485 56 T N -2.469 112.086 114.554 0.001 0.000 2.956 56 T HA 0.603 4.953 4.350 -0.000 0.000 0.312 56 T C 0.292 174.997 174.700 0.009 0.000 1.151 56 T CA 0.140 62.242 62.100 0.004 0.000 1.024 56 T CB 1.145 70.016 68.868 0.004 0.000 1.140 56 T HN 2.585 nan 8.240 nan 0.000 0.473 57 G N 0.578 109.386 108.800 0.013 0.000 2.289 57 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.280 57 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.280 57 G C 0.239 175.154 174.900 0.024 0.000 1.089 57 G CA -0.367 44.749 45.100 0.027 0.000 0.939 57 G HN 1.076 nan 8.290 nan 0.000 0.499 58 c N 1.623 120.227 118.600 0.006 0.000 2.637 58 c HA 0.704 5.274 4.570 -0.000 0.000 0.418 58 c C 0.948 175.025 174.090 -0.021 0.000 1.319 58 c CA -0.496 55.828 56.329 -0.009 0.000 1.949 58 c CB 0.028 42.525 42.510 -0.021 0.000 2.639 58 c HN 0.747 nan 8.230 nan 0.000 0.594 59 R N 3.554 124.029 120.500 -0.041 0.000 2.854 59 R HA 0.702 5.042 4.340 -0.000 0.000 0.271 59 R C -0.018 176.224 176.300 -0.097 0.000 0.996 59 R CA -0.583 55.457 56.100 -0.100 0.000 0.961 59 R CB 0.795 30.947 30.300 -0.247 0.000 1.182 59 R HN 0.574 nan 8.270 nan 0.000 0.479 60 A N 0.847 123.595 122.820 -0.120 0.000 2.063 60 A HA 0.246 4.566 4.320 -0.000 0.000 0.211 60 A C 0.226 177.771 177.584 -0.065 0.000 1.177 60 A CA 0.290 52.274 52.037 -0.089 0.000 0.759 60 A CB 0.036 18.962 19.000 -0.124 0.000 0.857 60 A HN 0.478 nan 8.150 nan 0.000 0.468 61 V N -0.671 119.204 119.914 -0.065 0.000 3.839 61 V HA -0.198 3.922 4.120 -0.000 0.000 0.542 61 V C -0.262 175.820 176.094 -0.019 0.000 0.687 61 V CA 1.206 63.487 62.300 -0.032 0.000 2.102 61 V CB -0.542 31.256 31.823 -0.041 0.000 2.491 61 V HN 0.780 nan 8.190 nan 0.000 0.521 62 L N 5.762 126.973 121.223 -0.019 0.000 2.346 62 L HA 0.633 4.973 4.340 -0.000 0.000 0.274 62 L C 0.098 176.923 176.870 -0.074 0.000 1.007 62 L CA 0.248 55.058 54.840 -0.050 0.000 0.818 62 L CB 1.895 43.917 42.059 -0.061 0.000 1.284 62 L HN 0.794 nan 8.230 nan 0.000 0.424 63 Q N 0.660 120.378 119.800 -0.137 0.000 2.315 63 Q HA 0.342 4.682 4.340 -0.000 0.000 0.166 63 Q C 0.034 175.916 176.000 -0.197 0.000 1.056 63 Q CA 0.082 55.793 55.803 -0.153 0.000 1.061 63 Q CB 1.190 29.814 28.738 -0.190 0.000 1.981 63 Q HN 0.743 nan 8.270 nan 0.000 0.530 64 S N -0.376 115.223 115.700 -0.168 0.000 2.603 64 S HA 0.060 4.530 4.470 -0.000 0.000 0.232 64 S C -0.792 173.738 174.600 -0.116 0.000 1.016 64 S CA 0.076 58.225 58.200 -0.084 0.000 0.976 64 S CB 0.352 63.542 63.200 -0.016 0.000 0.921 64 S HN 0.626 nan 8.310 nan 0.000 0.516 65 D N -0.555 119.672 120.400 -0.289 0.000 2.785 65 D HA 0.233 4.872 4.640 -0.000 0.000 0.324 65 D C 0.928 176.982 176.300 -0.411 0.000 1.523 65 D CA 0.338 54.220 54.000 -0.197 0.000 0.789 65 D CB -0.282 40.464 40.800 -0.090 0.000 1.171 65 D HN 0.260 nan 8.370 nan 0.000 0.447 66 G N 0.529 108.760 108.800 -0.948 0.000 2.180 66 G HA2 -0.310 3.650 3.960 -0.000 0.000 0.263 66 G HA3 -0.310 3.650 3.960 -0.000 0.000 0.263 66 G C -0.025 174.575 174.900 -0.500 0.000 0.989 66 G CA 0.750 45.215 45.100 -1.059 0.000 0.692 66 G HN 0.408 nan 8.290 nan 0.000 0.526 67 L N -0.618 120.395 121.223 -0.349 0.000 2.399 67 L HA 0.742 5.082 4.340 -0.000 0.000 0.266 67 L C 0.499 177.224 176.870 -0.242 0.000 1.114 67 L CA -0.906 53.763 54.840 -0.285 0.000 0.804 67 L CB 1.426 43.350 42.059 -0.225 0.000 1.146 67 L HN 0.234 nan 8.230 nan 0.000 0.451 68 L N 3.599 124.681 121.223 -0.235 0.000 2.287 68 L HA 0.743 5.083 4.340 -0.000 0.000 0.287 68 L C -0.699 176.212 176.870 0.068 0.000 1.022 68 L CA -0.432 54.354 54.840 -0.090 0.000 0.814 68 L CB 1.426 43.421 42.059 -0.107 0.000 1.217 68 L HN 0.404 nan 8.230 nan 0.000 0.420 69 V N 3.702 123.689 119.914 0.122 0.000 2.531 69 V HA 0.582 4.702 4.120 -0.000 0.000 0.301 69 V C -0.299 175.870 176.094 0.125 0.000 1.034 69 V CA -0.652 61.743 62.300 0.159 0.000 0.865 69 V CB 1.601 33.452 31.823 0.046 0.000 0.995 69 V HN 0.702 nan 8.190 nan 0.000 0.424 70 I N 6.041 126.722 120.570 0.184 0.000 2.287 70 I HA 0.366 4.536 4.170 -0.000 0.000 0.290 70 I C -0.130 176.033 176.117 0.076 0.000 1.069 70 I CA -0.173 61.177 61.300 0.082 0.000 1.237 70 I CB 0.775 38.805 38.000 0.049 0.000 1.418 70 I HN 0.435 nan 8.210 nan 0.000 0.481 71 L N 5.033 126.274 121.223 0.029 0.000 2.307 71 L HA 0.384 4.724 4.340 -0.000 0.000 0.282 71 L C 0.539 177.413 176.870 0.007 0.000 1.051 71 L CA -0.130 54.719 54.840 0.015 0.000 0.804 71 L CB 2.089 44.147 42.059 -0.002 0.000 1.197 71 L HN 0.524 nan 8.230 nan 0.000 0.431 72 T N 1.679 116.241 114.554 0.013 0.000 2.909 72 T HA 0.333 4.683 4.350 -0.000 0.000 0.286 72 T C 1.326 176.034 174.700 0.014 0.000 1.002 72 T CA 0.219 62.326 62.100 0.013 0.000 1.074 72 T CB 1.530 70.406 68.868 0.014 0.000 0.984 72 T HN 0.748 nan 8.240 nan 0.000 0.495 73 A N 3.290 126.120 122.820 0.017 0.000 2.040 73 A HA -0.256 4.064 4.320 -0.000 0.000 0.232 73 A C 1.719 179.313 177.584 0.017 0.000 1.545 73 A CA 2.616 54.666 52.037 0.020 0.000 0.720 73 A CB -0.786 18.223 19.000 0.016 0.000 0.833 73 A HN 0.829 nan 8.150 nan 0.000 0.533 74 Q N -2.549 117.259 119.800 0.013 0.000 2.129 74 Q HA 0.278 4.618 4.340 -0.000 0.000 0.274 74 Q C -0.258 175.748 176.000 0.010 0.000 0.854 74 Q CA 0.122 55.932 55.803 0.011 0.000 1.123 74 Q CB 0.418 29.161 28.738 0.009 0.000 1.226 74 Q HN 0.622 nan 8.270 nan 0.000 0.454 75 N N -0.660 118.046 118.700 0.011 0.000 2.952 75 N HA -0.120 4.620 4.740 -0.000 0.000 0.245 75 N C -1.083 174.431 175.510 0.006 0.000 1.029 75 N CA 1.568 54.623 53.050 0.008 0.000 0.870 75 N CB -1.440 37.051 38.487 0.007 0.000 1.121 75 N HN 0.447 nan 8.380 nan 0.000 0.559 76 T N -1.496 113.063 114.554 0.009 0.000 2.832 76 T HA 0.562 4.912 4.350 -0.000 0.000 0.313 76 T C 0.745 175.454 174.700 0.015 0.000 1.035 76 T CA -0.665 61.440 62.100 0.009 0.000 0.950 76 T CB 0.236 69.108 68.868 0.008 0.000 0.984 76 T HN 0.219 nan 8.240 nan 0.000 0.486 77 I N 3.685 124.265 120.570 0.016 0.000 2.896 77 I HA -0.228 3.942 4.170 -0.000 0.000 0.158 77 I C 1.853 178.006 176.117 0.060 0.000 0.922 77 I CA 0.212 61.531 61.300 0.032 0.000 2.676 77 I CB -0.033 37.971 38.000 0.007 0.000 0.715 77 I HN 0.602 nan 8.210 nan 0.000 0.375 78 R N 3.013 123.568 120.500 0.092 0.000 2.237 78 R HA -0.039 4.301 4.340 -0.000 0.000 0.219 78 R C -0.114 176.314 176.300 0.212 0.000 1.080 78 R CA 0.724 56.893 56.100 0.115 0.000 0.995 78 R CB -0.022 30.332 30.300 0.090 0.000 0.875 78 R HN 0.720 nan 8.270 nan 0.000 0.462 79 W N -1.360 119.921 121.300 -0.033 0.000 3.979 79 W HA 0.157 4.817 4.660 -0.000 0.000 0.265 79 W C -1.262 175.231 176.519 -0.044 0.000 1.273 79 W CA -0.323 57.003 57.345 -0.032 0.000 1.231 79 W CB 0.448 29.893 29.460 -0.025 0.000 1.236 79 W HN -0.297 nan 8.180 nan 0.000 0.564 80 S N 1.272 116.597 115.700 -0.625 0.000 2.798 80 S HA 0.687 5.157 4.470 -0.000 0.000 0.312 80 S C 0.610 174.298 174.600 -1.521 0.000 1.122 80 S CA 0.145 57.961 58.200 -0.641 0.000 0.949 80 S CB 1.633 64.558 63.200 -0.457 0.000 1.235 80 S HN 0.749 nan 8.310 nan 0.000 0.552 81 S N -0.342 114.811 115.700 -0.912 0.000 3.066 81 S HA 0.497 4.967 4.470 -0.000 0.000 0.235 81 S C 1.167 175.503 174.600 -0.439 0.000 0.995 81 S CA 0.989 58.703 58.200 -0.811 0.000 0.835 81 S CB 0.289 62.911 63.200 -0.964 0.000 0.814 81 S HN 1.761 nan 8.310 nan 0.000 0.594 82 G N 0.229 108.858 108.800 -0.285 0.000 2.613 82 G HA2 0.052 4.012 3.960 -0.000 0.000 0.199 82 G HA3 0.052 4.012 3.960 -0.000 0.000 0.199 82 G C 0.029 174.875 174.900 -0.089 0.000 0.991 82 G CA 0.101 45.101 45.100 -0.167 0.000 0.756 82 G HN 0.756 nan 8.290 nan 0.000 0.515 83 T N 0.619 115.111 114.554 -0.103 0.000 2.940 83 T HA 0.719 5.069 4.350 -0.000 0.000 0.288 83 T C -0.374 174.284 174.700 -0.070 0.000 1.033 83 T CA -0.164 61.918 62.100 -0.030 0.000 1.033 83 T CB 2.639 71.549 68.868 0.070 0.000 1.079 83 T HN 0.584 nan 8.240 nan 0.000 0.496 84 K N -0.223 120.150 120.400 -0.045 0.000 2.555 84 K HA 0.725 5.045 4.320 -0.000 0.000 0.279 84 K C -0.540 176.047 176.600 -0.021 0.000 0.986 84 K CA -0.832 55.410 56.287 -0.074 0.000 0.880 84 K CB 1.692 34.144 32.500 -0.080 0.000 1.474 84 K HN 0.753 nan 8.250 nan 0.000 0.433 85 G N 0.790 109.584 108.800 -0.010 0.000 3.366 85 G HA2 0.383 4.343 3.960 -0.000 0.000 0.179 85 G HA3 0.383 4.343 3.960 -0.000 0.000 0.179 85 G C -0.664 174.282 174.900 0.076 0.000 1.143 85 G CA -0.207 44.936 45.100 0.070 0.000 0.810 85 G HN 0.553 nan 8.290 nan 0.000 0.697 86 S N -1.374 114.422 115.700 0.159 0.000 2.869 86 S HA 0.511 4.981 4.470 -0.000 0.000 0.237 86 S C 1.522 176.204 174.600 0.136 0.000 1.077 86 S CA -0.432 57.843 58.200 0.125 0.000 1.140 86 S CB 0.721 63.982 63.200 0.103 0.000 1.187 86 S HN 0.318 nan 8.310 nan 0.000 0.571 87 I N 0.523 121.157 120.570 0.107 0.000 2.726 87 I HA 0.228 4.398 4.170 -0.000 0.000 0.243 87 I C 1.671 177.889 176.117 0.168 0.000 1.082 87 I CA 0.569 61.935 61.300 0.111 0.000 1.447 87 I CB -0.808 37.229 38.000 0.062 0.000 1.250 87 I HN 0.736 nan 8.210 nan 0.000 0.453 88 G N 1.099 109.981 108.800 0.137 0.000 2.395 88 G HA2 -0.331 3.629 3.960 -0.000 0.000 1.025 88 G HA3 -0.331 3.629 3.960 -0.000 0.000 1.025 88 G C -0.083 174.988 174.900 0.285 0.000 1.416 88 G CA 0.019 45.221 45.100 0.169 0.000 0.873 88 G HN 0.416 nan 8.290 nan 0.000 0.525 89 N N -0.430 118.313 118.700 0.072 0.000 2.422 89 N HA 0.495 5.235 4.740 -0.000 0.000 0.264 89 N C -1.076 174.281 175.510 -0.255 0.000 1.063 89 N CA 0.033 53.078 53.050 -0.009 0.000 0.959 89 N CB 0.683 39.163 38.487 -0.010 0.000 1.087 89 N HN 0.364 nan 8.380 nan 0.000 0.483 90 Y N 0.275 120.407 120.300 -0.281 0.000 2.446 90 Y HA 0.402 4.952 4.550 -0.000 0.000 0.345 90 Y C 0.365 176.022 175.900 -0.404 0.000 0.984 90 Y CA -1.216 56.697 58.100 -0.312 0.000 1.058 90 Y CB 0.943 39.302 38.460 -0.168 0.000 1.220 90 Y HN 0.179 nan 8.280 nan 0.000 0.455 91 V N 1.669 121.417 119.914 -0.276 0.000 2.904 91 V HA 0.558 4.678 4.120 -0.000 0.000 0.305 91 V C -0.425 175.634 176.094 -0.058 0.000 1.067 91 V CA -0.987 61.138 62.300 -0.291 0.000 1.044 91 V CB 1.667 33.294 31.823 -0.327 0.000 1.050 91 V HN 0.717 nan 8.190 nan 0.000 0.475 92 L N 3.854 125.023 121.223 -0.090 0.000 2.490 92 L HA 0.664 5.004 4.340 -0.000 0.000 0.256 92 L C -0.556 176.262 176.870 -0.087 0.000 1.089 92 L CA -0.427 54.376 54.840 -0.063 0.000 0.916 92 L CB 1.324 43.350 42.059 -0.056 0.000 1.188 92 L HN 0.731 nan 8.230 nan 0.000 0.476 93 V N 5.345 125.231 119.914 -0.046 0.000 2.607 93 V HA 0.488 4.608 4.120 -0.000 0.000 0.289 93 V C -0.598 175.446 176.094 -0.083 0.000 1.053 93 V CA -0.353 61.929 62.300 -0.030 0.000 0.996 93 V CB 1.695 33.554 31.823 0.061 0.000 0.995 93 V HN 0.708 nan 8.190 nan 0.000 0.476 94 L N 6.430 127.607 121.223 -0.076 0.000 2.343 94 L HA 0.592 4.932 4.340 -0.000 0.000 0.278 94 L C -0.444 176.438 176.870 0.020 0.000 0.996 94 L CA 0.172 54.954 54.840 -0.098 0.000 0.831 94 L CB 1.609 43.655 42.059 -0.022 0.000 1.232 94 L HN 0.779 nan 8.230 nan 0.000 0.413 95 Q N 5.573 125.398 119.800 0.042 0.000 2.257 95 Q HA 0.470 4.809 4.340 -0.000 0.000 0.262 95 Q C -1.860 174.230 176.000 0.151 0.000 0.997 95 Q CA -1.861 53.977 55.803 0.059 0.000 0.873 95 Q CB 2.181 30.928 28.738 0.015 0.000 1.312 95 Q HN 0.489 nan 8.270 nan 0.000 0.450 96 P HA -0.134 nan 4.420 nan 0.000 0.219 96 P C 0.031 177.460 177.300 0.215 0.000 1.150 96 P CA 1.056 64.259 63.100 0.172 0.000 0.814 96 P CB -0.022 31.732 31.700 0.090 0.000 0.787 97 D N 0.276 120.741 120.400 0.108 0.000 2.924 97 D HA -0.051 4.589 4.640 -0.000 0.000 0.239 97 D C 0.218 176.560 176.300 0.071 0.000 1.198 97 D CA -0.406 53.651 54.000 0.094 0.000 0.958 97 D CB -1.282 39.537 40.800 0.032 0.000 1.169 97 D HN -0.007 nan 8.370 nan 0.000 0.438 98 R N -1.661 118.906 120.500 0.112 0.000 3.387 98 R HA -0.208 4.132 4.340 -0.000 0.000 0.254 98 R C -0.234 175.930 176.300 -0.226 0.000 1.006 98 R CA 1.140 57.053 56.100 -0.312 0.000 0.677 98 R CB -1.891 28.156 30.300 -0.421 0.000 1.063 98 R HN 0.422 nan 8.270 nan 0.000 0.453 99 T N -1.605 112.859 114.554 -0.151 0.000 2.773 99 T HA 0.701 5.051 4.350 -0.000 0.000 0.278 99 T C -0.686 173.851 174.700 -0.272 0.000 1.011 99 T CA -0.612 61.356 62.100 -0.220 0.000 1.014 99 T CB 1.754 70.515 68.868 -0.178 0.000 1.293 99 T HN -0.023 nan 8.240 nan 0.000 0.554 100 V N 1.225 120.913 119.914 -0.377 0.000 2.715 100 V HA 0.808 4.928 4.120 -0.000 0.000 0.310 100 V C -0.205 175.720 176.094 -0.281 0.000 1.054 100 V CA -0.439 61.616 62.300 -0.408 0.000 0.928 100 V CB 2.070 33.431 31.823 -0.770 0.000 1.007 100 V HN 1.021 nan 8.190 nan 0.000 0.437 101 T N 3.458 117.902 114.554 -0.183 0.000 2.853 101 T HA 0.571 4.921 4.350 -0.000 0.000 0.311 101 T C -0.994 173.552 174.700 -0.257 0.000 1.307 101 T CA -0.433 61.545 62.100 -0.204 0.000 1.019 101 T CB 1.641 70.334 68.868 -0.292 0.000 1.264 101 T HN 0.415 nan 8.240 nan 0.000 0.497 102 I N 2.759 123.164 120.570 -0.276 0.000 2.315 102 I HA 0.443 4.613 4.170 -0.000 0.000 0.291 102 I C -0.990 174.908 176.117 -0.365 0.000 1.006 102 I CA -0.628 60.555 61.300 -0.194 0.000 1.265 102 I CB 0.489 38.522 38.000 0.055 0.000 1.387 102 I HN 0.530 nan 8.210 nan 0.000 0.475 103 Y N 4.078 124.426 120.300 0.081 0.000 2.549 103 Y HA 0.910 5.460 4.550 -0.000 0.000 0.339 103 Y C 0.673 176.453 175.900 -0.200 0.000 1.053 103 Y CA -1.070 57.025 58.100 -0.007 0.000 1.105 103 Y CB 2.024 40.477 38.460 -0.011 0.000 1.258 103 Y HN 0.666 nan 8.280 nan 0.000 0.478 104 G N 0.134 108.762 108.800 -0.287 0.000 2.328 104 G HA2 0.456 4.416 3.960 -0.000 0.000 0.295 104 G HA3 0.456 4.416 3.960 -0.000 0.000 0.295 104 G C -3.373 171.208 174.900 -0.532 0.000 1.413 104 G CA -1.273 43.238 45.100 -0.982 0.000 0.817 104 G HN 0.371 nan 8.290 nan 0.000 0.546 105 P HA -0.145 nan 4.420 nan 0.000 0.299 105 P C 0.864 178.064 177.300 -0.167 0.000 1.962 105 P CA 1.600 64.499 63.100 -0.335 0.000 1.753 105 P CB 0.188 31.831 31.700 -0.095 0.000 0.256 106 G N -1.053 107.775 108.800 0.048 0.000 2.543 106 G HA2 0.481 4.441 3.960 -0.000 0.000 0.267 106 G HA3 0.481 4.441 3.960 -0.000 0.000 0.267 106 G C 0.074 175.030 174.900 0.093 0.000 1.406 106 G CA 0.123 45.385 45.100 0.269 0.000 1.048 106 G HN 0.641 nan 8.290 nan 0.000 0.548 107 L N -2.847 118.420 121.223 0.073 0.000 3.617 107 L HA 0.480 4.820 4.340 -0.000 0.000 0.336 107 L C -0.488 176.503 176.870 0.202 0.000 1.141 107 L CA -0.252 54.661 54.840 0.121 0.000 1.225 107 L CB 0.381 42.525 42.059 0.143 0.000 1.725 107 L HN 0.640 nan 8.230 nan 0.000 0.621 108 W N 1.906 123.179 121.300 -0.047 0.000 3.042 108 W HA 0.618 5.278 4.660 -0.000 0.000 0.337 108 W C -1.627 174.847 176.519 -0.075 0.000 1.086 108 W CA -0.570 56.760 57.345 -0.026 0.000 1.236 108 W CB 1.141 30.610 29.460 0.015 0.000 1.381 108 W HN 0.167 nan 8.180 nan 0.000 0.472 109 D N 2.082 121.942 120.400 -0.900 0.000 2.449 109 D HA 0.429 5.069 4.640 -0.000 0.000 0.250 109 D C 0.707 176.063 176.300 -1.573 0.000 1.050 109 D CA -0.733 52.693 54.000 -0.956 0.000 1.024 109 D CB 1.573 42.033 40.800 -0.567 0.000 1.218 109 D HN 0.230 nan 8.370 nan 0.000 0.566 110 S N -0.694 114.291 115.700 -1.192 0.000 2.387 110 S HA 0.237 4.707 4.470 -0.000 0.000 0.226 110 S C 1.535 175.785 174.600 -0.584 0.000 1.026 110 S CA 0.324 57.895 58.200 -1.048 0.000 0.972 110 S CB -0.569 62.019 63.200 -1.021 0.000 0.814 110 S HN 1.044 nan 8.310 nan 0.000 0.477 111 G N 2.344 110.843 108.800 -0.503 0.000 2.401 111 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.283 111 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.283 111 G C 0.139 174.890 174.900 -0.249 0.000 1.117 111 G CA 0.216 45.130 45.100 -0.311 0.000 1.051 111 G HN 0.860 nan 8.290 nan 0.000 0.510 112 T N -2.305 112.079 114.554 -0.283 0.000 3.624 112 T HA 0.666 5.016 4.350 -0.000 0.000 0.244 112 T C 0.426 175.020 174.700 -0.178 0.000 1.063 112 T CA 0.510 62.494 62.100 -0.193 0.000 1.252 112 T CB 0.401 69.132 68.868 -0.228 0.000 1.021 112 T HN 1.491 nan 8.240 nan 0.000 0.590 113 S N 1.188 116.801 115.700 -0.146 0.000 2.593 113 S HA 0.751 5.221 4.470 -0.000 0.000 0.297 113 S C -0.627 173.931 174.600 -0.071 0.000 1.112 113 S CA -0.873 57.247 58.200 -0.132 0.000 1.043 113 S CB 1.374 64.497 63.200 -0.129 0.000 1.054 113 S HN 0.294 nan 8.310 nan 0.000 0.516 114 N N 1.504 120.165 118.700 -0.064 0.000 2.576 114 N HA 0.253 4.993 4.740 -0.000 0.000 0.269 114 N C -1.311 174.201 175.510 0.003 0.000 1.058 114 N CA -0.547 52.494 53.050 -0.016 0.000 0.860 114 N CB 1.233 39.730 38.487 0.016 0.000 1.249 114 N HN 0.684 nan 8.380 nan 0.000 0.525 115 K N 1.333 121.731 120.400 -0.003 0.000 2.349 115 K HA 0.671 4.991 4.320 -0.000 0.000 0.288 115 K C 0.353 176.969 176.600 0.026 0.000 1.058 115 K CA -0.705 55.583 56.287 0.000 0.000 0.953 115 K CB 1.036 33.523 32.500 -0.021 0.000 0.997 115 K HN 0.494 nan 8.250 nan 0.000 0.477 116 G N 0.969 109.794 108.800 0.042 0.000 2.441 116 G HA2 -0.074 3.886 3.960 -0.000 0.000 0.225 116 G HA3 -0.074 3.886 3.960 -0.000 0.000 0.225 116 G C 0.397 175.322 174.900 0.042 0.000 1.200 116 G CA -0.194 44.934 45.100 0.046 0.000 0.947 116 G HN 0.399 nan 8.290 nan 0.000 0.484 117 S N -0.598 115.115 115.700 0.021 0.000 2.419 117 S HA -0.046 4.424 4.470 -0.000 0.000 0.235 117 S C 1.628 176.209 174.600 -0.033 0.000 1.019 117 S CA 1.426 59.609 58.200 -0.029 0.000 0.982 117 S CB -0.413 62.727 63.200 -0.101 0.000 0.789 117 S HN 1.849 nan 8.310 nan 0.000 0.490 118 V N 1.890 121.824 119.914 0.034 0.000 4.482 118 V HA -0.260 3.860 4.120 -0.000 0.000 0.232 118 V C 1.206 177.336 176.094 0.059 0.000 0.583 118 V CA 0.673 63.045 62.300 0.119 0.000 0.816 118 V CB -2.617 29.257 31.823 0.085 0.000 0.795 118 V HN 0.598 nan 8.190 nan 0.000 1.066 119 V N -2.458 117.448 119.914 -0.013 0.000 4.045 119 V HA 0.579 4.699 4.120 -0.000 0.000 0.265 119 V C 0.929 177.037 176.094 0.023 0.000 0.889 119 V CA 0.128 62.417 62.300 -0.018 0.000 0.887 119 V CB 0.818 32.585 31.823 -0.094 0.000 1.193 119 V HN 0.926 nan 8.190 nan 0.000 0.406 120 V N -0.924 119.002 119.914 0.019 0.000 4.584 120 V HA 0.288 4.408 4.120 -0.000 0.000 0.260 120 V C 0.139 176.249 176.094 0.027 0.000 1.329 120 V CA 0.230 62.553 62.300 0.038 0.000 1.357 120 V CB -0.124 31.738 31.823 0.065 0.000 1.113 120 V HN 1.474 nan 8.190 nan 0.000 0.495 121 A N 4.476 127.308 122.820 0.020 0.000 2.500 121 A HA 0.619 4.939 4.320 -0.000 0.000 0.267 121 A C 0.714 178.311 177.584 0.022 0.000 1.290 121 A CA 0.872 52.919 52.037 0.017 0.000 0.928 121 A CB 0.032 19.037 19.000 0.007 0.000 1.066 121 A HN 0.836 nan 8.150 nan 0.000 0.516 122 N N -1.485 117.232 118.700 0.030 0.000 2.691 122 N HA -0.003 4.737 4.740 -0.000 0.000 0.263 122 N C -0.769 174.768 175.510 0.046 0.000 1.559 122 N CA -0.386 52.684 53.050 0.034 0.000 1.479 122 N CB 0.103 38.606 38.487 0.027 0.000 1.936 122 N HN 0.406 nan 8.380 nan 0.000 1.158 123 N N -0.073 118.654 118.700 0.045 0.000 2.495 123 N HA 0.350 5.090 4.740 -0.000 0.000 0.294 123 N C 0.121 175.670 175.510 0.065 0.000 1.276 123 N CA -0.497 52.584 53.050 0.052 0.000 0.973 123 N CB 0.359 38.871 38.487 0.041 0.000 1.143 123 N HN 0.330 nan 8.380 nan 0.000 0.589 124 G N -0.120 108.719 108.800 0.067 0.000 2.178 124 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.276 124 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.276 124 G C 0.136 175.082 174.900 0.077 0.000 1.038 124 G CA -0.029 45.113 45.100 0.071 0.000 1.177 124 G HN 0.820 nan 8.290 nan 0.000 0.396 125 N N 0.575 119.329 118.700 0.090 0.000 2.187 125 N HA 0.108 4.848 4.740 -0.000 0.000 0.212 125 N C 0.512 176.084 175.510 0.103 0.000 1.152 125 N CA -0.362 52.749 53.050 0.102 0.000 0.872 125 N CB 0.672 39.223 38.487 0.108 0.000 1.025 125 N HN 0.382 nan 8.380 nan 0.000 0.514 126 S N 0.304 116.059 115.700 0.091 0.000 2.621 126 S HA 0.518 4.988 4.470 -0.000 0.000 0.302 126 S C -0.500 174.162 174.600 0.104 0.000 1.093 126 S CA -0.939 57.320 58.200 0.098 0.000 1.017 126 S CB 2.183 65.408 63.200 0.042 0.000 1.077 126 S HN 0.222 nan 8.310 nan 0.000 0.517 127 I N 1.025 121.681 120.570 0.144 0.000 2.460 127 I HA 0.423 4.593 4.170 -0.000 0.000 0.298 127 I C -1.273 174.821 176.117 -0.039 0.000 0.989 127 I CA -1.527 59.810 61.300 0.063 0.000 1.173 127 I CB 1.244 39.271 38.000 0.046 0.000 1.338 127 I HN 0.672 nan 8.210 nan 0.000 0.456 128 L N 9.721 130.871 121.223 -0.121 0.000 2.956 128 L HA 0.358 4.698 4.340 -0.000 0.000 0.232 128 L C -0.254 176.415 176.870 -0.334 0.000 1.291 128 L CA -0.144 54.488 54.840 -0.347 0.000 1.122 128 L CB -0.773 41.023 42.059 -0.438 0.000 1.461 128 L HN 0.810 nan 8.230 nan 0.000 0.470 129 Y N -2.038 118.255 120.300 -0.011 0.000 2.921 129 Y HA -0.352 4.198 4.550 -0.000 0.000 0.464 129 Y C -0.460 175.426 175.900 -0.024 0.000 1.214 129 Y CA -0.126 57.965 58.100 -0.016 0.000 2.443 129 Y CB -1.522 36.955 38.460 0.028 0.000 1.250 129 Y HN 0.120 nan 8.280 nan 0.000 0.635 130 S N 1.535 117.551 115.700 0.528 0.000 2.707 130 S HA 0.761 5.231 4.470 -0.000 0.000 0.303 130 S C -0.719 173.577 174.600 -0.506 0.000 1.132 130 S CA 0.193 58.428 58.200 0.058 0.000 1.046 130 S CB 1.977 65.151 63.200 -0.044 0.000 1.004 130 S HN 0.782 nan 8.310 nan 0.000 0.483 135 D N 0.921 121.289 120.400 -0.052 0.000 2.889 135 D HA 0.234 4.874 4.640 -0.000 0.000 0.243 135 D C -0.751 175.364 176.300 -0.308 0.000 1.270 135 D CA 0.038 53.946 54.000 -0.154 0.000 0.838 135 D CB -0.717 40.106 40.800 0.037 0.000 1.040 135 D HN 0.245 nan 8.370 nan 0.000 0.480 136 N N 1.241 119.723 118.700 -0.364 0.000 2.621 136 N HA 0.100 4.840 4.740 -0.000 0.000 0.237 136 N C -0.452 174.830 175.510 -0.380 0.000 0.997 136 N CA -0.195 52.738 53.050 -0.196 0.000 0.918 136 N CB 0.913 39.334 38.487 -0.111 0.000 1.122 136 N HN 0.191 nan 8.380 nan 0.000 0.510 137 H N 1.521 120.599 119.070 0.013 0.000 3.160 137 H HA 0.617 5.173 4.556 -0.000 0.000 0.297 137 H C -2.155 173.165 175.328 -0.013 0.000 1.605 137 H CA -1.197 54.847 56.048 -0.006 0.000 1.418 137 H CB 1.510 31.285 29.762 0.021 0.000 1.846 137 H HN 0.361 nan 8.280 nan 0.000 0.754 138 P HA -0.083 nan 4.420 nan 0.000 0.253 138 P C -0.609 176.746 177.300 0.092 0.000 1.715 138 P CA 0.232 63.391 63.100 0.098 0.000 1.434 138 P CB 0.226 31.945 31.700 0.032 0.000 0.390 139 Q N 0.338 120.193 119.800 0.093 0.000 2.113 139 Q HA 0.307 4.647 4.340 -0.000 0.000 0.225 139 Q C -0.273 175.735 176.000 0.013 0.000 0.786 139 Q CA 0.481 56.333 55.803 0.082 0.000 0.989 139 Q CB 1.079 29.927 28.738 0.184 0.000 1.174 139 Q HN 0.450 nan 8.270 nan 0.000 0.470 140 T N -0.199 114.322 114.554 -0.055 0.000 3.097 140 T HA 0.435 4.785 4.350 -0.000 0.000 0.332 140 T C -2.238 172.266 174.700 -0.328 0.000 1.269 140 T CA -0.540 61.450 62.100 -0.184 0.000 1.076 140 T CB 1.146 69.919 68.868 -0.158 0.000 1.209 140 T HN 0.005 nan 8.240 nan 0.000 0.474 141 L N 5.707 126.742 121.223 -0.314 0.000 2.307 141 L HA 0.598 4.938 4.340 -0.000 0.000 0.284 141 L C 0.789 177.446 176.870 -0.356 0.000 1.023 141 L CA -0.365 54.289 54.840 -0.310 0.000 0.810 141 L CB 1.298 43.264 42.059 -0.155 0.000 1.231 141 L HN 0.797 nan 8.230 nan 0.000 0.423 142 H N 2.032 121.100 119.070 -0.003 0.000 3.589 142 H HA 0.680 5.236 4.556 -0.000 0.000 0.123 142 H C -0.379 174.948 175.328 -0.001 0.000 1.577 142 H CA -0.248 55.798 56.048 -0.003 0.000 1.565 142 H CB 0.263 30.024 29.762 -0.002 0.000 0.742 142 H HN 0.539 nan 8.280 nan 0.000 0.706 143 A N 0.193 123.105 122.820 0.153 0.000 2.355 143 A HA 0.454 4.774 4.320 -0.000 0.000 0.317 143 A C 0.655 178.282 177.584 0.070 0.000 1.094 143 A CA 0.114 52.196 52.037 0.076 0.000 0.764 143 A CB 0.809 19.849 19.000 0.067 0.000 1.230 143 A HN 0.959 nan 8.150 nan 0.000 0.448 144 T N -0.888 113.702 114.554 0.060 0.000 6.412 144 T HA -0.221 4.129 4.350 -0.000 0.000 0.279 144 T C 0.144 174.884 174.700 0.066 0.000 2.177 144 T CA 2.107 64.244 62.100 0.062 0.000 3.599 144 T CB -2.121 66.778 68.868 0.052 0.000 1.259 144 T HN 0.971 nan 8.240 nan 0.000 1.146 145 Q N -0.236 119.603 119.800 0.065 0.000 2.309 145 Q HA 0.728 5.067 4.340 -0.000 0.000 0.264 145 Q C 0.391 176.415 176.000 0.040 0.000 1.008 145 Q CA -0.237 55.598 55.803 0.053 0.000 0.853 145 Q CB 2.172 30.946 28.738 0.059 0.000 1.314 145 Q HN 0.274 nan 8.270 nan 0.000 0.448 146 S N 0.865 116.596 115.700 0.052 0.000 2.559 146 S HA 0.177 4.647 4.470 -0.000 0.000 0.212 146 S C -0.715 173.938 174.600 0.088 0.000 0.994 146 S CA -0.072 58.171 58.200 0.070 0.000 0.903 146 S CB 0.308 63.554 63.200 0.077 0.000 0.861 146 S HN 0.503 nan 8.310 nan 0.000 0.601 147 L N 1.801 123.077 121.223 0.089 0.000 2.445 147 L HA -0.112 4.228 4.340 -0.000 0.000 0.598 147 L C -0.995 175.946 176.870 0.120 0.000 1.000 147 L CA 0.618 55.528 54.840 0.116 0.000 1.297 147 L CB -1.493 40.666 42.059 0.166 0.000 1.925 147 L HN 0.462 nan 8.230 nan 0.000 0.950 148 Q N 3.570 123.438 119.800 0.113 0.000 2.325 148 Q HA 0.672 5.012 4.340 -0.000 0.000 0.270 148 Q C 0.416 176.489 176.000 0.122 0.000 1.020 148 Q CA -0.790 55.085 55.803 0.121 0.000 0.785 148 Q CB 2.744 31.543 28.738 0.101 0.000 1.259 148 Q HN 0.589 nan 8.270 nan 0.000 0.452 149 L N 0.712 122.027 121.223 0.152 0.000 2.562 149 L HA 0.114 4.453 4.340 -0.000 0.000 0.188 149 L C 1.446 178.379 176.870 0.105 0.000 1.342 149 L CA 1.184 56.115 54.840 0.152 0.000 1.104 149 L CB 0.109 42.307 42.059 0.231 0.000 1.257 149 L HN 0.842 nan 8.230 nan 0.000 0.632 150 S N -2.118 113.628 115.700 0.077 0.000 3.916 150 S HA 0.195 4.665 4.470 -0.000 0.000 0.231 150 S C -1.470 173.083 174.600 -0.079 0.000 1.161 150 S CA 0.211 58.399 58.200 -0.021 0.000 0.938 150 S CB -0.969 62.205 63.200 -0.044 0.000 1.170 150 S HN 0.161 nan 8.310 nan 0.000 0.508 151 P HA 0.215 nan 4.420 nan 0.000 0.219 151 P C -0.145 177.168 177.300 0.022 0.000 1.154 151 P CA 0.316 63.321 63.100 -0.159 0.000 0.826 151 P CB -0.274 31.221 31.700 -0.341 0.000 0.795 152 Y N 2.000 122.345 120.300 0.074 0.000 2.802 152 Y HA -0.024 4.526 4.550 -0.000 0.000 0.333 152 Y C 1.374 177.337 175.900 0.104 0.000 1.244 152 Y CA -0.425 57.725 58.100 0.084 0.000 1.558 152 Y CB 0.029 38.519 38.460 0.050 0.000 1.233 152 Y HN 0.049 nan 8.280 nan 0.000 0.547 153 R N 3.139 123.817 120.500 0.297 0.000 2.680 153 R HA 0.597 4.937 4.340 -0.000 0.000 0.269 153 R C -2.347 174.048 176.300 0.157 0.000 1.026 153 R CA -1.060 55.174 56.100 0.223 0.000 0.889 153 R CB 1.357 31.792 30.300 0.224 0.000 1.241 153 R HN 0.626 nan 8.270 nan 0.000 0.463 154 L N 2.741 124.043 121.223 0.133 0.000 2.280 154 L HA 0.485 4.825 4.340 -0.000 0.000 0.287 154 L C -0.783 176.122 176.870 0.058 0.000 1.023 154 L CA -0.386 54.510 54.840 0.094 0.000 0.819 154 L CB 1.708 43.863 42.059 0.160 0.000 1.212 154 L HN 0.995 nan 8.230 nan 0.000 0.420 155 S N 5.202 120.888 115.700 -0.023 0.000 2.548 155 S HA 0.566 5.036 4.470 -0.000 0.000 0.286 155 S C -0.681 173.905 174.600 -0.024 0.000 1.098 155 S CA -0.871 57.341 58.200 0.020 0.000 0.930 155 S CB 2.154 65.420 63.200 0.110 0.000 1.070 155 S HN 0.500 nan 8.310 nan 0.000 0.480 156 M N 3.071 122.673 119.600 0.003 0.000 2.108 156 M HA 0.534 5.014 4.480 -0.000 0.000 0.347 156 M C -0.197 176.107 176.300 0.007 0.000 1.326 156 M CA -0.704 54.585 55.300 -0.017 0.000 1.126 156 M CB 0.287 32.877 32.600 -0.016 0.000 1.606 156 M HN 0.909 nan 8.290 nan 0.000 0.462 157 E N 1.272 121.467 120.200 -0.009 0.000 2.312 157 E HA 0.330 4.680 4.350 -0.000 0.000 0.259 157 E C 0.950 177.560 176.600 0.016 0.000 1.122 157 E CA 0.234 56.644 56.400 0.018 0.000 0.922 157 E CB 0.915 30.619 29.700 0.007 0.000 1.109 157 E HN 0.738 nan 8.360 nan 0.000 0.442 158 T N -1.195 113.372 114.554 0.021 0.000 2.946 158 T HA -0.191 4.159 4.350 -0.000 0.000 0.271 158 T C 0.804 175.506 174.700 0.003 0.000 1.104 158 T CA 1.262 63.369 62.100 0.012 0.000 1.114 158 T CB -0.266 68.611 68.868 0.014 0.000 0.867 158 T HN 0.551 nan 8.240 nan 0.000 0.513 159 D N 0.092 120.489 120.400 -0.004 0.000 2.363 159 D HA 0.012 4.652 4.640 -0.000 0.000 0.226 159 D C 1.090 177.376 176.300 -0.023 0.000 1.020 159 D CA 0.223 54.215 54.000 -0.014 0.000 0.892 159 D CB -0.747 40.043 40.800 -0.016 0.000 0.900 159 D HN 0.520 nan 8.370 nan 0.000 0.531 160 c N 0.811 119.396 118.600 -0.026 0.000 4.587 160 c HA -0.157 4.413 4.570 -0.000 0.000 0.278 160 c C -0.376 173.673 174.090 -0.067 0.000 1.242 160 c CA 0.158 56.468 56.329 -0.032 0.000 1.990 160 c CB -2.837 39.660 42.510 -0.022 0.000 1.329 160 c HN 0.677 nan 8.230 nan 0.000 0.735 161 N N 0.800 119.446 118.700 -0.090 0.000 2.352 161 N HA 0.455 5.195 4.740 -0.000 0.000 0.291 161 N C -0.739 174.642 175.510 -0.214 0.000 1.040 161 N CA -0.629 52.324 53.050 -0.163 0.000 0.864 161 N CB 1.245 39.640 38.487 -0.153 0.000 1.440 161 N HN 0.595 nan 8.380 nan 0.000 0.483 162 L N 4.572 125.601 121.223 -0.323 0.000 2.319 162 L HA 0.383 4.723 4.340 -0.000 0.000 0.280 162 L C -0.318 176.340 176.870 -0.353 0.000 1.099 162 L CA -0.199 54.466 54.840 -0.291 0.000 0.828 162 L CB 0.934 42.778 42.059 -0.358 0.000 1.150 162 L HN 0.459 nan 8.230 nan 0.000 0.442 163 V N 5.104 124.852 119.914 -0.277 0.000 3.078 163 V HA 0.496 4.616 4.120 -0.000 0.000 0.311 163 V C -1.185 174.683 176.094 -0.377 0.000 1.138 163 V CA -0.883 61.178 62.300 -0.398 0.000 1.007 163 V CB 2.346 33.844 31.823 -0.543 0.000 1.045 163 V HN 0.705 nan 8.190 nan 0.000 0.432 164 L N 4.245 125.253 121.223 -0.359 0.000 2.371 164 L HA 0.552 4.892 4.340 -0.000 0.000 0.262 164 L C -0.797 175.928 176.870 -0.241 0.000 1.054 164 L CA -0.322 54.422 54.840 -0.161 0.000 0.924 164 L CB 0.387 42.524 42.059 0.130 0.000 1.295 164 L HN 0.712 nan 8.230 nan 0.000 0.441 165 F N 1.441 121.465 119.950 0.122 0.000 2.406 165 F HA 0.159 4.686 4.527 -0.000 0.000 0.327 165 F C 0.931 176.831 175.800 0.166 0.000 1.153 165 F CA -0.241 57.828 58.000 0.116 0.000 1.218 165 F CB 0.670 39.723 39.000 0.088 0.000 1.215 165 F HN 0.307 nan 8.300 nan 0.000 0.570 166 D N 2.551 123.170 120.400 0.366 0.000 2.446 166 D HA 0.119 4.759 4.640 -0.000 0.000 0.251 166 D C -0.646 175.785 176.300 0.218 0.000 1.137 166 D CA -0.405 53.797 54.000 0.336 0.000 0.890 166 D CB 0.452 41.427 40.800 0.293 0.000 1.071 166 D HN 0.417 nan 8.370 nan 0.000 0.528 167 R N 3.303 123.898 120.500 0.157 0.000 2.362 167 R HA -0.193 4.147 4.340 -0.000 0.000 0.325 167 R C 0.018 176.351 176.300 0.055 0.000 1.082 167 R CA 0.433 56.575 56.100 0.070 0.000 0.940 167 R CB -1.211 29.106 30.300 0.029 0.000 2.664 167 R HN 0.825 nan 8.270 nan 0.000 0.501 168 D N 0.168 120.549 120.400 -0.033 0.000 3.068 168 D HA -0.252 4.388 4.640 -0.000 0.000 0.219 168 D C -0.654 175.603 176.300 -0.072 0.000 1.175 168 D CA 2.350 56.251 54.000 -0.165 0.000 0.942 168 D CB -0.162 40.574 40.800 -0.106 0.000 1.127 168 D HN 0.750 nan 8.370 nan 0.000 0.404 169 D N -1.024 119.460 120.400 0.139 0.000 2.879 169 D HA 0.342 4.982 4.640 -0.000 0.000 0.236 169 D C -0.134 176.417 176.300 0.418 0.000 1.171 169 D CA -0.704 53.435 54.000 0.231 0.000 0.868 169 D CB 0.866 41.749 40.800 0.138 0.000 1.598 169 D HN -0.119 nan 8.370 nan 0.000 0.497 170 R N 1.186 121.926 120.500 0.400 0.000 2.513 170 R HA 0.139 4.479 4.340 -0.000 0.000 0.333 170 R C 0.367 176.751 176.300 0.140 0.000 0.925 170 R CA 0.255 56.506 56.100 0.251 0.000 1.072 170 R CB 0.463 30.894 30.300 0.217 0.000 0.914 170 R HN 0.582 nan 8.270 nan 0.000 0.408 171 V N 3.628 123.607 119.914 0.109 0.000 3.449 171 V HA 0.357 4.477 4.120 -0.000 0.000 0.208 171 V C -0.423 175.773 176.094 0.170 0.000 1.269 171 V CA -0.228 62.149 62.300 0.129 0.000 1.301 171 V CB 0.196 32.092 31.823 0.122 0.000 1.306 171 V HN 0.719 nan 8.190 nan 0.000 0.531 172 W N 0.829 122.087 121.300 -0.071 0.000 2.706 172 W HA 0.793 5.453 4.660 -0.000 0.000 0.346 172 W C -0.525 175.927 176.519 -0.112 0.000 1.071 172 W CA 0.232 57.535 57.345 -0.069 0.000 1.206 172 W CB 2.048 31.473 29.460 -0.058 0.000 1.413 172 W HN 0.382 nan 8.180 nan 0.000 0.542 173 S N 0.831 115.981 115.700 -0.917 0.000 2.615 173 S HA 0.405 4.875 4.470 -0.000 0.000 0.269 173 S C -0.041 173.937 174.600 -1.036 0.000 1.161 173 S CA -0.309 57.319 58.200 -0.953 0.000 0.817 173 S CB 1.460 64.395 63.200 -0.442 0.000 1.131 173 S HN 0.486 nan 8.310 nan 0.000 0.467 174 T N 1.344 115.423 114.554 -0.792 0.000 3.001 174 T HA 0.173 4.523 4.350 -0.000 0.000 0.251 174 T C -0.114 174.375 174.700 -0.352 0.000 1.040 174 T CA 0.257 61.926 62.100 -0.718 0.000 0.985 174 T CB -0.679 67.703 68.868 -0.810 0.000 1.011 174 T HN 0.943 nan 8.240 nan 0.000 0.509 175 N N 1.035 119.539 118.700 -0.327 0.000 2.614 175 N HA -0.155 4.585 4.740 -0.000 0.000 0.276 175 N C -0.363 175.069 175.510 -0.131 0.000 1.119 175 N CA 0.619 53.554 53.050 -0.191 0.000 0.742 175 N CB -2.168 36.234 38.487 -0.140 0.000 0.900 175 N HN 0.241 nan 8.380 nan 0.000 0.549 176 T N -0.998 113.470 114.554 -0.142 0.000 3.585 176 T HA 0.657 5.007 4.350 -0.000 0.000 0.252 176 T C 0.140 174.797 174.700 -0.073 0.000 1.382 176 T CA 0.157 62.211 62.100 -0.077 0.000 1.584 176 T CB -0.223 68.591 68.868 -0.090 0.000 0.892 176 T HN 0.741 nan 8.240 nan 0.000 0.671 177 A N 0.233 123.014 122.820 -0.064 0.000 2.257 177 A HA 0.738 5.058 4.320 -0.000 0.000 0.289 177 A C 1.241 178.807 177.584 -0.031 0.000 1.095 177 A CA 0.058 52.065 52.037 -0.050 0.000 0.836 177 A CB -0.214 18.759 19.000 -0.046 0.000 1.111 177 A HN 1.153 nan 8.150 nan 0.000 0.497 178 G N 0.689 109.476 108.800 -0.022 0.000 2.142 178 G HA2 -0.214 3.746 3.960 -0.000 0.000 0.255 178 G HA3 -0.214 3.746 3.960 -0.000 0.000 0.255 178 G C 0.266 175.159 174.900 -0.013 0.000 0.803 178 G CA 0.911 46.003 45.100 -0.014 0.000 1.195 178 G HN 0.735 nan 8.290 nan 0.000 0.366 179 K N 0.338 120.732 120.400 -0.011 0.000 2.644 179 K HA 0.412 4.732 4.320 -0.000 0.000 0.198 179 K C 0.679 177.278 176.600 -0.003 0.000 1.113 179 K CA 0.152 56.436 56.287 -0.005 0.000 1.073 179 K CB 1.564 34.062 32.500 -0.003 0.000 0.811 179 K HN 0.860 nan 8.250 nan 0.000 0.508 180 G N -0.167 108.630 108.800 -0.004 0.000 2.655 180 G HA2 0.199 4.159 3.960 -0.000 0.000 0.296 180 G HA3 0.199 4.159 3.960 -0.000 0.000 0.296 180 G C -0.008 174.891 174.900 -0.001 0.000 1.485 180 G CA -0.452 44.647 45.100 -0.002 0.000 0.869 180 G HN -0.104 nan 8.290 nan 0.000 0.540 181 T N -0.386 114.169 114.554 0.001 0.000 2.990 181 T HA 0.303 4.653 4.350 -0.000 0.000 0.250 181 T C 1.295 175.998 174.700 0.004 0.000 1.041 181 T CA 0.795 62.895 62.100 0.001 0.000 1.010 181 T CB 1.006 69.874 68.868 -0.000 0.000 1.003 181 T HN 1.093 nan 8.240 nan 0.000 0.499 182 G N 1.495 110.300 108.800 0.007 0.000 5.001 182 G HA2 0.445 4.405 3.960 -0.000 0.000 0.304 182 G HA3 0.445 4.405 3.960 -0.000 0.000 0.304 182 G C 0.288 175.204 174.900 0.027 0.000 1.400 182 G CA -0.598 44.510 45.100 0.014 0.000 1.029 182 G HN 0.475 nan 8.290 nan 0.000 0.584 183 c N 0.797 119.411 118.600 0.024 0.000 2.767 183 c HA 0.811 5.380 4.570 -0.000 0.000 0.353 183 c C 0.647 174.766 174.090 0.048 0.000 1.376 183 c CA -0.846 55.499 56.329 0.027 0.000 2.284 183 c CB 0.159 42.675 42.510 0.009 0.000 2.535 183 c HN 0.777 nan 8.230 nan 0.000 0.745 184 R N -0.215 120.302 120.500 0.030 0.000 2.712 184 R HA 0.719 5.059 4.340 -0.000 0.000 0.272 184 R C -1.835 174.448 176.300 -0.028 0.000 1.032 184 R CA -0.597 55.504 56.100 0.002 0.000 0.874 184 R CB 1.469 31.773 30.300 0.008 0.000 1.256 184 R HN 0.942 nan 8.270 nan 0.000 0.468 185 A N 1.094 123.866 122.820 -0.079 0.000 2.411 185 A HA 0.533 4.853 4.320 -0.000 0.000 0.285 185 A C -0.915 176.589 177.584 -0.134 0.000 1.129 185 A CA -0.659 51.322 52.037 -0.093 0.000 0.736 185 A CB 1.500 20.431 19.000 -0.115 0.000 1.186 185 A HN 0.713 nan 8.150 nan 0.000 0.445 186 V N 3.093 122.945 119.914 -0.102 0.000 2.769 186 V HA 0.881 5.001 4.120 -0.000 0.000 0.312 186 V C -1.510 174.520 176.094 -0.107 0.000 1.061 186 V CA -0.920 61.323 62.300 -0.095 0.000 0.931 186 V CB 1.707 33.496 31.823 -0.056 0.000 1.010 186 V HN 0.964 nan 8.190 nan 0.000 0.433 187 L N 4.220 125.392 121.223 -0.084 0.000 2.322 187 L HA 0.616 4.956 4.340 -0.000 0.000 0.281 187 L C 0.168 177.000 176.870 -0.064 0.000 1.014 187 L CA -0.033 54.753 54.840 -0.090 0.000 0.815 187 L CB 1.369 43.396 42.059 -0.053 0.000 1.247 187 L HN 0.985 nan 8.230 nan 0.000 0.421 188 Q N 5.134 124.865 119.800 -0.116 0.000 2.584 188 Q HA 0.157 4.497 4.340 -0.000 0.000 0.235 188 Q C -1.553 174.341 176.000 -0.177 0.000 1.079 188 Q CA -0.299 55.424 55.803 -0.134 0.000 0.977 188 Q CB 0.398 29.048 28.738 -0.147 0.000 1.293 188 Q HN 0.482 nan 8.270 nan 0.000 0.553 189 P HA -0.087 nan 4.420 nan 0.000 0.231 189 P C -0.553 176.540 177.300 -0.345 0.000 1.158 189 P CA 1.033 64.009 63.100 -0.208 0.000 0.763 189 P CB 0.130 31.735 31.700 -0.158 0.000 0.805 190 N N -1.357 117.082 118.700 -0.436 0.000 2.571 190 N HA 0.133 4.873 4.740 -0.000 0.000 0.298 190 N C 0.253 175.302 175.510 -0.768 0.000 1.671 190 N CA -0.530 52.170 53.050 -0.584 0.000 0.900 190 N CB -0.840 37.502 38.487 -0.241 0.000 1.365 190 N HN -0.098 nan 8.380 nan 0.000 0.493 191 G N 1.800 109.952 108.800 -1.080 0.000 2.246 191 G HA2 -0.278 3.682 3.960 -0.000 0.000 0.227 191 G HA3 -0.278 3.682 3.960 -0.000 0.000 0.227 191 G C -0.411 174.398 174.900 -0.152 0.000 0.404 191 G CA 0.105 44.959 45.100 -0.410 0.000 1.034 191 G HN 0.505 nan 8.290 nan 0.000 0.425 192 R N 2.216 122.598 120.500 -0.197 0.000 2.472 192 R HA 0.342 4.682 4.340 -0.000 0.000 0.294 192 R C 0.036 176.195 176.300 -0.234 0.000 1.243 192 R CA -1.023 54.939 56.100 -0.230 0.000 1.023 192 R CB 1.005 31.174 30.300 -0.217 0.000 1.157 192 R HN 0.531 nan 8.270 nan 0.000 0.530 193 M N 2.891 122.317 119.600 -0.290 0.000 2.235 193 M HA 0.245 4.725 4.480 -0.000 0.000 0.351 193 M C -0.862 175.318 176.300 -0.200 0.000 1.178 193 M CA 0.733 55.920 55.300 -0.187 0.000 1.143 193 M CB 0.653 33.202 32.600 -0.084 0.000 1.530 193 M HN 0.393 nan 8.290 nan 0.000 0.461 194 D N 2.703 123.066 120.400 -0.062 0.000 2.581 194 D HA 0.476 5.116 4.640 -0.000 0.000 0.232 194 D C -1.640 174.719 176.300 0.098 0.000 1.143 194 D CA -0.521 53.476 54.000 -0.004 0.000 0.881 194 D CB 2.285 43.041 40.800 -0.074 0.000 1.500 194 D HN 0.488 nan 8.370 nan 0.000 0.458 195 V N 2.150 122.163 119.914 0.164 0.000 2.380 195 V HA 0.379 4.499 4.120 -0.000 0.000 0.286 195 V C -1.780 174.358 176.094 0.075 0.000 1.015 195 V CA -0.403 61.973 62.300 0.128 0.000 0.834 195 V CB 0.921 32.820 31.823 0.128 0.000 1.009 195 V HN 0.303 nan 8.190 nan 0.000 0.428 196 L N 5.470 126.712 121.223 0.032 0.000 2.342 196 L HA 0.696 5.036 4.340 -0.000 0.000 0.271 196 L C 0.724 177.604 176.870 0.018 0.000 1.008 196 L CA -0.000 54.851 54.840 0.018 0.000 0.818 196 L CB 2.126 44.189 42.059 0.006 0.000 1.296 196 L HN 0.869 nan 8.230 nan 0.000 0.427 197 T N -1.906 112.656 114.554 0.014 0.000 2.874 197 T HA 0.183 4.533 4.350 -0.000 0.000 0.281 197 T C 1.290 175.997 174.700 0.011 0.000 0.994 197 T CA -0.381 61.726 62.100 0.011 0.000 1.015 197 T CB 0.767 69.639 68.868 0.007 0.000 1.028 197 T HN 0.512 nan 8.240 nan 0.000 0.523 198 N N 0.914 119.620 118.700 0.010 0.000 2.144 198 N HA -0.299 4.441 4.740 -0.000 0.000 0.165 198 N C 1.322 176.835 175.510 0.005 0.000 0.756 198 N CA 2.527 55.581 53.050 0.008 0.000 0.879 198 N CB -0.586 37.902 38.487 0.002 0.000 0.975 198 N HN 0.933 nan 8.380 nan 0.000 1.054 199 Q N 1.279 121.081 119.800 0.002 0.000 2.259 199 Q HA 0.072 4.412 4.340 -0.000 0.000 0.228 199 Q C -0.674 175.325 176.000 -0.002 0.000 0.909 199 Q CA 0.007 55.810 55.803 -0.001 0.000 0.948 199 Q CB -1.021 27.716 28.738 -0.002 0.000 1.041 199 Q HN 0.379 nan 8.270 nan 0.000 0.445 200 N N 0.354 119.054 118.700 -0.000 0.000 2.701 200 N HA -0.242 4.498 4.740 -0.000 0.000 0.252 200 N C -0.841 174.664 175.510 -0.008 0.000 1.002 200 N CA 0.379 53.426 53.050 -0.004 0.000 0.758 200 N CB -0.910 37.574 38.487 -0.005 0.000 0.937 200 N HN 0.444 nan 8.380 nan 0.000 0.538 201 I N 0.415 120.982 120.570 -0.005 0.000 2.474 201 I HA 0.429 4.599 4.170 -0.000 0.000 0.294 201 I C 0.037 176.151 176.117 -0.004 0.000 1.005 201 I CA -0.693 60.602 61.300 -0.009 0.000 1.113 201 I CB 1.647 39.643 38.000 -0.006 0.000 1.289 201 I HN 0.098 nan 8.210 nan 0.000 0.436 202 A N 6.058 128.870 122.820 -0.013 0.000 2.316 202 A HA 0.315 4.635 4.320 -0.000 0.000 0.311 202 A C 0.688 178.276 177.584 0.006 0.000 1.339 202 A CA -0.285 51.747 52.037 -0.008 0.000 0.960 202 A CB 0.932 19.909 19.000 -0.039 0.000 1.152 202 A HN 0.652 nan 8.150 nan 0.000 0.547 203 V N 2.495 122.432 119.914 0.038 0.000 2.667 203 V HA -0.002 4.117 4.120 -0.000 0.000 0.252 203 V C 0.362 176.539 176.094 0.138 0.000 1.065 203 V CA 1.632 63.970 62.300 0.063 0.000 1.083 203 V CB -0.450 31.404 31.823 0.051 0.000 0.692 203 V HN 0.865 nan 8.190 nan 0.000 0.468 204 W N -1.268 119.994 121.300 -0.063 0.000 3.425 204 W HA 0.518 5.178 4.660 -0.000 0.000 0.318 204 W C -0.961 175.502 176.519 -0.094 0.000 1.201 204 W CA -0.352 56.952 57.345 -0.069 0.000 1.212 204 W CB 1.497 30.916 29.460 -0.069 0.000 1.355 204 W HN -0.200 nan 8.180 nan 0.000 0.515 205 T N 2.971 116.911 114.554 -1.022 0.000 2.921 205 T HA 0.214 4.564 4.350 -0.000 0.000 0.297 205 T C 0.999 174.617 174.700 -1.803 0.000 1.013 205 T CA 0.201 61.536 62.100 -1.275 0.000 0.990 205 T CB 1.595 70.094 68.868 -0.614 0.000 1.023 205 T HN 0.902 nan 8.240 nan 0.000 0.447 206 S N 3.630 118.129 115.700 -2.002 0.000 2.464 206 S HA -0.148 4.322 4.470 -0.000 0.000 0.255 206 S C 2.346 176.478 174.600 -0.780 0.000 1.027 206 S CA 2.706 60.042 58.200 -1.441 0.000 0.994 206 S CB -1.469 61.061 63.200 -1.117 0.000 0.769 206 S HN 1.945 nan 8.310 nan 0.000 0.502 207 G N 1.927 110.428 108.800 -0.499 0.000 3.025 207 G HA2 -0.420 3.540 3.960 -0.000 0.000 0.235 207 G HA3 -0.420 3.540 3.960 -0.000 0.000 0.235 207 G C 0.237 175.044 174.900 -0.154 0.000 1.142 207 G CA 1.340 46.272 45.100 -0.281 0.000 0.964 207 G HN 0.783 nan 8.290 nan 0.000 0.671 208 N N 0.725 119.365 118.700 -0.101 0.000 2.479 208 N HA 0.540 5.280 4.740 -0.000 0.000 0.285 208 N C -0.007 175.499 175.510 -0.008 0.000 1.075 208 N CA 0.521 53.570 53.050 -0.001 0.000 0.967 208 N CB 1.767 40.312 38.487 0.096 0.000 1.137 208 N HN 0.634 nan 8.380 nan 0.000 0.472 209 S N 0.766 116.470 115.700 0.007 0.000 2.705 209 S HA 0.767 5.237 4.470 -0.000 0.000 0.280 209 S C -0.535 174.105 174.600 0.065 0.000 1.174 209 S CA -0.904 57.306 58.200 0.017 0.000 0.823 209 S CB 2.535 65.695 63.200 -0.067 0.000 1.162 209 S HN 0.580 nan 8.310 nan 0.000 0.487 210 R N 0.124 120.687 120.500 0.104 0.000 2.947 210 R HA 0.688 5.027 4.340 -0.000 0.000 0.253 210 R C -0.799 175.575 176.300 0.123 0.000 1.208 210 R CA -0.404 55.791 56.100 0.157 0.000 1.012 210 R CB 1.543 32.012 30.300 0.281 0.000 1.267 210 R HN 0.979 nan 8.270 nan 0.000 0.473 211 S N 0.877 116.661 115.700 0.140 0.000 2.702 211 S HA 0.135 4.605 4.470 -0.000 0.000 0.314 211 S C 0.356 175.035 174.600 0.131 0.000 1.244 211 S CA -0.189 58.075 58.200 0.107 0.000 1.058 211 S CB 0.189 63.450 63.200 0.101 0.000 0.783 211 S HN 0.728 nan 8.310 nan 0.000 0.503 212 A N 3.668 126.514 122.820 0.043 0.000 2.613 212 A HA 0.491 4.811 4.320 -0.000 0.000 0.230 212 A C 1.157 178.815 177.584 0.123 0.000 1.051 212 A CA 0.514 52.560 52.037 0.014 0.000 0.754 212 A CB -0.669 18.324 19.000 -0.011 0.000 0.979 212 A HN 1.862 nan 8.150 nan 0.000 0.510 213 G N 0.433 109.326 108.800 0.155 0.000 2.637 213 G HA2 0.469 4.429 3.960 -0.000 0.000 0.112 213 G HA3 0.469 4.429 3.960 -0.000 0.000 0.112 213 G C -0.630 174.390 174.900 0.199 0.000 1.181 213 G CA -0.094 45.129 45.100 0.204 0.000 1.150 213 G HN 0.914 nan 8.290 nan 0.000 0.561 214 R N 0.672 121.432 120.500 0.434 0.000 2.680 214 R HA 0.502 4.842 4.340 -0.000 0.000 0.278 214 R C -1.086 175.674 176.300 0.767 0.000 1.582 214 R CA -0.494 55.947 56.100 0.567 0.000 1.177 214 R CB 0.316 30.869 30.300 0.422 0.000 1.232 214 R HN 0.545 nan 8.270 nan 0.000 0.528 215 Y N 1.231 121.659 120.300 0.213 0.000 2.289 215 Y HA 0.559 5.109 4.550 -0.000 0.000 0.332 215 Y C 0.373 176.134 175.900 -0.230 0.000 1.324 215 Y CA -1.140 56.979 58.100 0.032 0.000 1.478 215 Y CB 1.257 39.739 38.460 0.038 0.000 1.378 215 Y HN 0.066 nan 8.280 nan 0.000 0.558 216 V N 0.947 120.743 119.914 -0.196 0.000 3.049 216 V HA 0.357 4.477 4.120 -0.000 0.000 0.309 216 V C -1.695 174.396 176.094 -0.004 0.000 1.148 216 V CA -1.004 61.153 62.300 -0.239 0.000 0.990 216 V CB 2.509 33.954 31.823 -0.630 0.000 1.039 216 V HN 0.581 nan 8.190 nan 0.000 0.430 217 F N 5.474 125.361 119.950 -0.105 0.000 2.493 217 F HA 0.822 5.348 4.527 -0.000 0.000 0.329 217 F C -0.850 174.929 175.800 -0.034 0.000 1.126 217 F CA -0.507 57.453 58.000 -0.067 0.000 0.937 217 F CB 1.723 40.711 39.000 -0.020 0.000 1.146 217 F HN 0.286 nan 8.300 nan 0.000 0.442 218 V N 6.175 125.866 119.914 -0.372 0.000 2.555 218 V HA 0.438 4.558 4.120 -0.000 0.000 0.302 218 V C -0.805 175.107 176.094 -0.304 0.000 1.038 218 V CA -0.934 61.257 62.300 -0.182 0.000 0.887 218 V CB 1.384 33.253 31.823 0.077 0.000 0.991 218 V HN 0.766 nan 8.190 nan 0.000 0.434 219 L N 3.962 125.100 121.223 -0.142 0.000 2.288 219 L HA 0.482 4.822 4.340 -0.000 0.000 0.283 219 L C 0.391 177.226 176.870 -0.058 0.000 1.072 219 L CA 0.261 55.018 54.840 -0.139 0.000 0.862 219 L CB 0.421 42.486 42.059 0.009 0.000 1.245 219 L HN 0.864 nan 8.230 nan 0.000 0.432 220 Q N 5.652 125.383 119.800 -0.114 0.000 3.067 220 Q HA 0.082 4.422 4.340 -0.000 0.000 0.206 220 Q C -1.585 174.377 176.000 -0.063 0.000 1.160 220 Q CA -0.033 55.734 55.803 -0.059 0.000 1.181 220 Q CB 0.348 28.992 28.738 -0.156 0.000 1.354 220 Q HN 0.527 nan 8.270 nan 0.000 0.675 221 P HA 0.067 nan 4.420 nan 0.000 0.253 221 P C -1.351 175.918 177.300 -0.053 0.000 1.459 221 P CA 0.411 63.515 63.100 0.007 0.000 0.908 221 P CB 0.149 31.859 31.700 0.015 0.000 1.470 222 D N -0.277 120.007 120.400 -0.193 0.000 2.891 222 D HA 0.136 4.776 4.640 -0.000 0.000 0.312 222 D C 0.412 176.505 176.300 -0.346 0.000 1.354 222 D CA -0.771 53.125 54.000 -0.173 0.000 0.838 222 D CB -0.030 40.674 40.800 -0.159 0.000 1.117 222 D HN -0.037 nan 8.370 nan 0.000 0.473 223 R N 0.449 120.545 120.500 -0.673 0.000 3.502 223 R HA -0.195 4.145 4.340 -0.000 0.000 0.266 223 R C -0.713 175.325 176.300 -0.438 0.000 1.077 223 R CA 0.455 56.058 56.100 -0.828 0.000 0.718 223 R CB -1.743 28.038 30.300 -0.865 0.000 1.120 223 R HN 0.382 nan 8.270 nan 0.000 0.457 224 N N 0.131 118.624 118.700 -0.346 0.000 2.399 224 N HA 0.400 5.140 4.740 -0.000 0.000 0.295 224 N C -0.545 174.742 175.510 -0.371 0.000 1.048 224 N CA -0.591 52.261 53.050 -0.330 0.000 0.886 224 N CB 0.881 39.215 38.487 -0.255 0.000 1.185 224 N HN 0.040 nan 8.380 nan 0.000 0.487 225 L N 2.174 123.112 121.223 -0.475 0.000 2.325 225 L HA 0.837 5.177 4.340 -0.000 0.000 0.278 225 L C -0.262 176.311 176.870 -0.494 0.000 1.023 225 L CA -0.569 53.967 54.840 -0.506 0.000 0.811 225 L CB 1.689 43.486 42.059 -0.437 0.000 1.249 225 L HN 0.548 nan 8.230 nan 0.000 0.431 226 A N 3.531 126.015 122.820 -0.559 0.000 2.605 226 A HA 0.740 5.060 4.320 -0.000 0.000 0.294 226 A C -1.321 175.942 177.584 -0.536 0.000 1.062 226 A CA -0.508 51.264 52.037 -0.443 0.000 0.682 226 A CB 1.772 20.509 19.000 -0.439 0.000 1.278 226 A HN 0.736 nan 8.150 nan 0.000 0.410 227 I N -0.792 119.592 120.570 -0.311 0.000 2.509 227 I HA 0.874 5.043 4.170 -0.000 0.000 0.293 227 I C -1.917 173.961 176.117 -0.398 0.000 1.020 227 I CA -0.745 60.407 61.300 -0.247 0.000 1.088 227 I CB 1.719 39.845 38.000 0.210 0.000 1.267 227 I HN 0.576 nan 8.210 nan 0.000 0.430 228 Y N 3.943 124.255 120.300 0.020 0.000 2.425 228 Y HA 0.903 5.453 4.550 -0.000 0.000 0.344 228 Y C 0.417 176.207 175.900 -0.184 0.000 0.969 228 Y CA -1.346 56.704 58.100 -0.083 0.000 1.052 228 Y CB 2.219 40.632 38.460 -0.077 0.000 1.215 228 Y HN 0.944 nan 8.280 nan 0.000 0.451 229 G N 0.009 108.690 108.800 -0.199 0.000 2.169 229 G HA2 0.532 4.492 3.960 -0.000 0.000 0.286 229 G HA3 0.532 4.492 3.960 -0.000 0.000 0.286 229 G C -0.752 173.826 174.900 -0.535 0.000 1.742 229 G CA 0.006 44.664 45.100 -0.737 0.000 0.904 229 G HN 1.136 nan 8.290 nan 0.000 0.735 230 G N -0.552 108.029 108.800 -0.366 0.000 2.474 230 G HA2 0.919 4.879 3.960 -0.000 0.000 0.234 230 G HA3 0.919 4.879 3.960 -0.000 0.000 0.234 230 G C -0.543 174.336 174.900 -0.035 0.000 1.204 230 G CA 0.997 46.026 45.100 -0.119 0.000 0.939 230 G HN 2.451 nan 8.290 nan 0.000 0.491 231 A N -1.285 121.559 122.820 0.041 0.000 1.757 231 A HA 0.452 4.772 4.320 -0.000 0.000 0.239 231 A C 0.663 178.228 177.584 -0.033 0.000 1.739 231 A CA 0.516 52.523 52.037 -0.050 0.000 1.801 231 A CB -0.724 18.313 19.000 0.062 0.000 0.739 231 A HN 1.839 nan 8.150 nan 0.000 0.864 232 L N -0.009 121.222 121.223 0.014 0.000 2.256 232 L HA -0.071 4.269 4.340 -0.000 0.000 0.218 232 L C 0.569 177.544 176.870 0.175 0.000 1.089 232 L CA 3.086 57.980 54.840 0.090 0.000 0.777 232 L CB -0.053 42.088 42.059 0.137 0.000 0.890 232 L HN 0.884 nan 8.230 nan 0.000 0.439 233 W N -1.886 119.342 121.300 -0.120 0.000 4.150 233 W HA 0.376 5.036 4.660 0.000 0.000 0.264 233 W C -1.208 175.226 176.519 -0.143 0.000 1.296 233 W CA -0.307 56.977 57.345 -0.101 0.000 1.270 233 W CB 0.307 29.723 29.460 -0.074 0.000 1.214 233 W HN -0.126 nan 8.180 nan 0.000 0.538 234 T N 2.970 116.934 114.554 -0.984 0.000 2.900 234 T HA 0.623 4.973 4.350 -0.000 0.000 0.303 234 T C 0.310 174.262 174.700 -1.247 0.000 1.142 234 T CA 0.217 61.722 62.100 -0.992 0.000 1.007 234 T CB 0.985 69.559 68.868 -0.490 0.000 1.156 234 T HN 0.733 nan 8.240 nan 0.000 0.490 235 T N 0.000 113.902 114.554 -1.086 0.000 3.816 235 T HA 0.000 4.350 4.350 -0.000 0.000 0.228 235 T CA 0.000 61.679 62.100 -0.701 0.000 1.349 235 T CB 0.000 68.380 68.868 -0.813 0.000 0.612 235 T HN 0.000 nan 8.240 nan 0.000 0.658