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 1emt_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIQMTQTTSS LSASLGDRVT FScSASQDIS NYLNWYQQKP DGTIKLLIYY DATA SEQUENCE TSSLRSGVPS RFSGSGSGTD YSLTINNLEP EDIATYFcQQ YSRLPFTFGS DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN RNEC 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.322 176.300 0.037 0.000 2.045 1 D CA 0.000 54.019 54.000 0.031 0.000 0.868 1 D CB 0.000 40.821 40.800 0.036 0.000 0.688 2 I N 1.827 122.423 120.570 0.044 0.000 2.379 2 I HA 0.116 4.285 4.170 -0.001 0.000 0.290 2 I C 0.076 176.221 176.117 0.047 0.000 1.063 2 I CA -0.168 61.159 61.300 0.044 0.000 1.351 2 I CB 0.564 38.590 38.000 0.044 0.000 1.410 2 I HN 0.102 nan 8.210 nan 0.000 0.505 3 Q N 6.707 126.535 119.800 0.047 0.000 2.295 3 Q HA 0.354 4.694 4.340 -0.001 0.000 0.259 3 Q C -0.681 175.352 176.000 0.056 0.000 0.976 3 Q CA 0.057 55.892 55.803 0.052 0.000 0.923 3 Q CB 0.938 29.705 28.738 0.049 0.000 1.185 3 Q HN 0.417 nan 8.270 nan 0.000 0.410 4 M N 2.485 122.121 119.600 0.061 0.000 2.113 4 M HA 0.347 4.827 4.480 -0.001 0.000 0.352 4 M C -0.352 175.998 176.300 0.084 0.000 1.170 4 M CA -0.329 55.007 55.300 0.060 0.000 1.053 4 M CB 0.837 33.463 32.600 0.042 0.000 1.601 4 M HN 0.677 nan 8.290 nan 0.000 0.459 5 T N 1.098 115.708 114.554 0.093 0.000 2.861 5 T HA 0.651 5.001 4.350 -0.001 0.000 0.287 5 T C -0.406 174.381 174.700 0.144 0.000 1.003 5 T CA -0.991 61.176 62.100 0.110 0.000 0.977 5 T CB 2.057 70.980 68.868 0.091 0.000 0.996 5 T HN 0.585 nan 8.240 nan 0.000 0.448 6 Q N 1.724 121.627 119.800 0.172 0.000 2.222 6 Q HA 0.314 4.653 4.340 -0.001 0.000 0.252 6 Q C 0.851 176.963 176.000 0.187 0.000 0.926 6 Q CA -0.745 55.195 55.803 0.228 0.000 0.899 6 Q CB 1.613 30.519 28.738 0.280 0.000 1.250 6 Q HN 0.849 nan 8.270 nan 0.000 0.441 7 T N 0.209 114.878 114.554 0.192 0.000 2.759 7 T HA -0.106 4.244 4.350 -0.001 0.000 0.269 7 T C 0.951 175.725 174.700 0.123 0.000 1.042 7 T CA 1.781 63.964 62.100 0.137 0.000 1.140 7 T CB -0.105 68.834 68.868 0.118 0.000 0.864 7 T HN 0.831 nan 8.240 nan 0.000 0.455 8 T N -1.263 113.382 114.554 0.152 0.000 2.841 8 T HA 0.513 4.863 4.350 -0.001 0.000 0.296 8 T C 0.880 175.683 174.700 0.171 0.000 1.166 8 T CA -0.325 61.856 62.100 0.134 0.000 1.007 8 T CB 1.951 70.888 68.868 0.115 0.000 1.253 8 T HN -0.002 nan 8.240 nan 0.000 0.511 9 S N -0.046 115.740 115.700 0.144 0.000 2.503 9 S HA 0.356 4.825 4.470 -0.001 0.000 0.217 9 S C 0.859 175.563 174.600 0.174 0.000 0.999 9 S CA 0.224 58.515 58.200 0.151 0.000 0.914 9 S CB -0.421 62.842 63.200 0.106 0.000 0.782 9 S HN 1.373 nan 8.310 nan 0.000 0.520 10 S N 0.063 115.862 115.700 0.165 0.000 2.607 10 S HA 0.816 5.286 4.470 -0.001 0.000 0.273 10 S C -1.641 173.055 174.600 0.160 0.000 1.148 10 S CA -0.836 57.473 58.200 0.181 0.000 0.833 10 S CB 1.711 64.995 63.200 0.140 0.000 1.130 10 S HN 0.111 nan 8.310 nan 0.000 0.470 11 L N 0.971 122.294 121.223 0.166 0.000 2.505 11 L HA 0.747 5.087 4.340 -0.001 0.000 0.259 11 L C -0.613 176.313 176.870 0.094 0.000 0.952 11 L CA -0.080 54.810 54.840 0.084 0.000 0.840 11 L CB 2.234 44.292 42.059 -0.001 0.000 1.358 11 L HN 0.958 nan 8.230 nan 0.000 0.409 12 S N 1.178 116.913 115.700 0.058 0.000 2.532 12 S HA 1.011 5.481 4.470 -0.001 0.000 0.301 12 S C -0.851 173.765 174.600 0.028 0.000 1.083 12 S CA -0.204 58.041 58.200 0.075 0.000 1.025 12 S CB 1.948 65.204 63.200 0.094 0.000 1.056 12 S HN 0.866 nan 8.310 nan 0.000 0.494 13 A N 1.574 124.414 122.820 0.033 0.000 2.608 13 A HA 0.741 5.060 4.320 -0.001 0.000 0.292 13 A C -0.750 176.835 177.584 0.002 0.000 1.066 13 A CA -0.821 51.214 52.037 -0.005 0.000 0.676 13 A CB 0.960 19.932 19.000 -0.047 0.000 1.277 13 A HN 0.661 nan 8.150 nan 0.000 0.413 14 S N 0.915 116.606 115.700 -0.015 0.000 2.610 14 S HA 0.514 4.983 4.470 -0.001 0.000 0.273 14 S C 0.209 174.787 174.600 -0.036 0.000 1.274 14 S CA -0.675 57.511 58.200 -0.024 0.000 1.023 14 S CB 0.970 64.157 63.200 -0.022 0.000 0.962 14 S HN 1.457 nan 8.310 nan 0.000 0.523 15 L N 2.257 123.455 121.223 -0.042 0.000 2.525 15 L HA 0.404 4.743 4.340 -0.001 0.000 0.278 15 L C 1.243 178.087 176.870 -0.043 0.000 1.218 15 L CA 1.732 56.547 54.840 -0.042 0.000 0.878 15 L CB -1.045 40.986 42.059 -0.045 0.000 1.127 15 L HN 1.093 nan 8.230 nan 0.000 0.492 16 G N 3.033 111.805 108.800 -0.048 0.000 2.253 16 G HA2 -0.263 3.697 3.960 -0.001 0.000 0.251 16 G HA3 -0.263 3.697 3.960 -0.001 0.000 0.251 16 G C 0.408 175.269 174.900 -0.064 0.000 0.998 16 G CA 0.356 45.425 45.100 -0.052 0.000 0.621 16 G HN 0.732 nan 8.290 nan 0.000 0.524 17 D N 0.413 120.773 120.400 -0.067 0.000 2.414 17 D HA 0.585 5.225 4.640 -0.001 0.000 0.259 17 D C 1.128 177.363 176.300 -0.108 0.000 1.269 17 D CA 0.202 54.155 54.000 -0.078 0.000 1.028 17 D CB 0.396 41.153 40.800 -0.072 0.000 1.093 17 D HN 0.766 nan 8.370 nan 0.000 0.545 18 R N -1.221 119.204 120.500 -0.124 0.000 2.750 18 R HA 0.689 5.028 4.340 -0.001 0.000 0.281 18 R C -1.057 175.122 176.300 -0.200 0.000 0.972 18 R CA -0.877 55.123 56.100 -0.166 0.000 0.912 18 R CB 1.350 31.558 30.300 -0.155 0.000 1.187 18 R HN 0.203 nan 8.270 nan 0.000 0.464 19 V N -1.288 118.462 119.914 -0.273 0.000 3.074 19 V HA 0.751 4.871 4.120 -0.001 0.000 0.314 19 V C -0.679 175.127 176.094 -0.481 0.000 1.117 19 V CA -0.807 61.256 62.300 -0.394 0.000 1.014 19 V CB 2.152 33.653 31.823 -0.536 0.000 1.057 19 V HN 0.883 nan 8.190 nan 0.000 0.438 20 T N 2.258 116.465 114.554 -0.578 0.000 2.928 20 T HA 0.707 5.056 4.350 -0.001 0.000 0.296 20 T C -1.070 173.259 174.700 -0.619 0.000 1.000 20 T CA 0.011 61.823 62.100 -0.481 0.000 0.989 20 T CB 0.944 69.660 68.868 -0.252 0.000 1.005 20 T HN 0.497 nan 8.240 nan 0.000 0.442 21 F N 1.139 120.954 119.950 -0.225 0.000 2.432 21 F HA 0.732 5.259 4.527 -0.001 0.000 0.329 21 F C 0.969 176.786 175.800 0.029 0.000 1.076 21 F CA -0.720 57.227 58.000 -0.088 0.000 1.018 21 F CB 1.755 40.676 39.000 -0.132 0.000 1.201 21 F HN 0.358 nan 8.300 nan 0.000 0.489 22 S N 0.661 116.608 115.700 0.411 0.000 2.541 22 S HA 0.717 5.187 4.470 -0.001 0.000 0.280 22 S C -1.438 173.452 174.600 0.483 0.000 1.112 22 S CA -0.514 57.946 58.200 0.433 0.000 0.925 22 S CB 1.381 64.710 63.200 0.214 0.000 1.067 22 S HN 0.693 nan 8.310 nan 0.000 0.479 23 c N 1.920 120.792 118.600 0.453 0.000 2.802 23 c HA 0.862 5.431 4.570 -0.001 0.000 0.307 23 c C -0.293 173.930 174.090 0.221 0.000 1.222 23 c CA -0.557 55.938 56.329 0.276 0.000 1.580 23 c CB 1.916 44.501 42.510 0.124 0.000 2.119 23 c HN 0.803 nan 8.230 nan 0.000 0.479 24 S N 1.063 116.858 115.700 0.159 0.000 2.614 24 S HA 0.760 5.230 4.470 -0.001 0.000 0.288 24 S C -0.278 174.389 174.600 0.112 0.000 1.137 24 S CA -0.335 57.942 58.200 0.127 0.000 0.992 24 S CB 1.631 64.881 63.200 0.083 0.000 1.026 24 S HN 1.032 nan 8.310 nan 0.000 0.486 25 A N 1.730 124.624 122.820 0.122 0.000 2.287 25 A HA 0.587 4.907 4.320 -0.001 0.000 0.273 25 A C 1.190 178.815 177.584 0.068 0.000 1.091 25 A CA -0.207 51.884 52.037 0.090 0.000 0.817 25 A CB 0.187 19.250 19.000 0.105 0.000 1.069 25 A HN 0.974 nan 8.150 nan 0.000 0.492 26 S N -0.847 114.886 115.700 0.056 0.000 2.558 26 S HA 0.182 4.652 4.470 -0.001 0.000 0.217 26 S C 0.409 175.034 174.600 0.042 0.000 0.975 26 S CA 0.520 58.748 58.200 0.046 0.000 0.912 26 S CB -0.433 62.792 63.200 0.042 0.000 0.776 26 S HN 0.959 nan 8.310 nan 0.000 0.526 27 Q N -0.218 119.611 119.800 0.048 0.000 2.522 27 Q HA 0.350 4.690 4.340 -0.001 0.000 0.285 27 Q C -1.963 174.072 176.000 0.058 0.000 0.982 27 Q CA -0.938 54.892 55.803 0.045 0.000 0.805 27 Q CB 0.578 29.340 28.738 0.040 0.000 1.457 27 Q HN 0.011 nan 8.270 nan 0.000 0.394 28 D N 2.052 122.484 120.400 0.053 0.000 2.525 28 D HA 0.021 4.660 4.640 -0.001 0.000 0.235 28 D C 0.526 176.873 176.300 0.080 0.000 1.137 28 D CA 0.552 54.591 54.000 0.065 0.000 0.868 28 D CB 0.646 41.473 40.800 0.046 0.000 1.180 28 D HN 0.617 nan 8.370 nan 0.000 0.465 29 I N -0.568 120.063 120.570 0.102 0.000 3.947 29 I HA 0.117 4.287 4.170 -0.001 0.000 0.327 29 I C 0.075 176.229 176.117 0.062 0.000 1.519 29 I CA -0.570 60.777 61.300 0.078 0.000 1.122 29 I CB 0.043 38.042 38.000 -0.002 0.000 1.146 29 I HN 0.088 nan 8.210 nan 0.000 0.442 30 S N 3.473 119.192 115.700 0.032 0.000 3.477 30 S HA -0.250 4.220 4.470 -0.001 0.000 0.371 30 S C 0.775 175.139 174.600 -0.393 0.000 0.965 30 S CA 1.122 59.258 58.200 -0.107 0.000 1.239 30 S CB -1.764 61.411 63.200 -0.042 0.000 0.918 30 S HN 0.893 nan 8.310 nan 0.000 0.498 31 N N -1.914 116.660 118.700 -0.210 0.000 2.863 31 N HA -0.221 4.518 4.740 -0.001 0.000 0.245 31 N C -0.437 174.773 175.510 -0.501 0.000 1.001 31 N CA 1.423 54.249 53.050 -0.374 0.000 0.901 31 N CB -1.163 36.968 38.487 -0.593 0.000 1.124 31 N HN 0.779 nan 8.380 nan 0.000 0.582 32 Y N 0.956 121.078 120.300 -0.296 0.000 2.623 32 Y HA 0.393 4.943 4.550 -0.001 0.000 0.341 32 Y C 0.610 176.027 175.900 -0.804 0.000 1.292 32 Y CA -0.321 57.347 58.100 -0.720 0.000 1.840 32 Y CB 0.183 38.116 38.460 -0.880 0.000 1.865 32 Y HN 0.119 nan 8.280 nan 0.000 0.440 33 L N 2.381 123.426 121.223 -0.296 0.000 2.436 33 L HA 0.549 4.889 4.340 -0.001 0.000 0.268 33 L C -1.429 175.378 176.870 -0.105 0.000 0.974 33 L CA -0.555 54.090 54.840 -0.324 0.000 0.826 33 L CB 1.290 42.814 42.059 -0.892 0.000 1.291 33 L HN 0.262 nan 8.230 nan 0.000 0.406 34 N N 3.308 121.911 118.700 -0.162 0.000 2.370 34 N HA 0.486 5.226 4.740 -0.001 0.000 0.303 34 N C -1.836 173.372 175.510 -0.502 0.000 1.103 34 N CA -0.162 52.731 53.050 -0.262 0.000 0.848 34 N CB 1.679 39.971 38.487 -0.325 0.000 1.235 34 N HN 0.506 nan 8.380 nan 0.000 0.496 35 W N 1.164 122.226 121.300 -0.396 0.000 2.656 35 W HA 0.443 5.102 4.660 -0.001 0.000 0.327 35 W C -0.646 175.484 176.519 -0.649 0.000 1.041 35 W CA -0.513 56.631 57.345 -0.334 0.000 1.229 35 W CB 0.923 30.309 29.460 -0.122 0.000 1.397 35 W HN 0.400 nan 8.180 nan 0.000 0.479 36 Y N 0.882 121.032 120.300 -0.249 0.000 2.598 36 Y HA 0.467 5.016 4.550 -0.001 0.000 0.340 36 Y C -0.148 175.404 175.900 -0.580 0.000 1.038 36 Y CA -1.377 56.363 58.100 -0.599 0.000 1.100 36 Y CB 2.033 39.736 38.460 -1.261 0.000 1.281 36 Y HN 0.241 nan 8.280 nan 0.000 0.488 37 Q N 2.124 121.768 119.800 -0.259 0.000 2.290 37 Q HA 0.283 4.623 4.340 -0.001 0.000 0.269 37 Q C -1.679 174.212 176.000 -0.181 0.000 1.016 37 Q CA -0.781 54.783 55.803 -0.399 0.000 0.754 37 Q CB 1.901 30.439 28.738 -0.334 0.000 1.247 37 Q HN 0.806 nan 8.270 nan 0.000 0.451 38 Q N 4.063 123.804 119.800 -0.098 0.000 2.348 38 Q HA 0.316 4.656 4.340 -0.001 0.000 0.265 38 Q C -0.931 175.032 176.000 -0.061 0.000 0.998 38 Q CA -0.703 55.116 55.803 0.027 0.000 0.831 38 Q CB 1.082 29.931 28.738 0.186 0.000 1.251 38 Q HN 0.369 nan 8.270 nan 0.000 0.456 39 K N 3.860 124.231 120.400 -0.048 0.000 2.138 39 K HA 0.178 4.498 4.320 -0.001 0.000 0.251 39 K C -1.898 174.694 176.600 -0.013 0.000 1.015 39 K CA -1.758 54.508 56.287 -0.034 0.000 0.917 39 K CB 0.539 33.026 32.500 -0.022 0.000 1.021 39 K HN 0.459 nan 8.250 nan 0.000 0.485 40 P HA -0.227 nan 4.420 nan 0.000 0.215 40 P C 0.578 177.881 177.300 0.004 0.000 1.163 40 P CA 1.690 64.795 63.100 0.009 0.000 0.894 40 P CB 0.053 31.762 31.700 0.014 0.000 0.791 41 D N -1.484 118.916 120.400 -0.001 0.000 2.389 41 D HA -0.082 4.558 4.640 -0.001 0.000 0.221 41 D C 1.425 177.720 176.300 -0.008 0.000 0.974 41 D CA 1.441 55.438 54.000 -0.004 0.000 0.923 41 D CB -1.155 39.641 40.800 -0.007 0.000 0.892 41 D HN 0.343 nan 8.370 nan 0.000 0.518 42 G N -0.607 108.187 108.800 -0.010 0.000 2.176 42 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.232 42 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.232 42 G C 0.442 175.333 174.900 -0.015 0.000 0.986 42 G CA 0.402 45.492 45.100 -0.017 0.000 0.643 42 G HN 0.835 nan 8.290 nan 0.000 0.522 43 T N -0.159 114.389 114.554 -0.011 0.000 2.901 43 T HA 0.646 4.996 4.350 -0.001 0.000 0.301 43 T C 0.411 175.113 174.700 0.002 0.000 1.012 43 T CA -0.195 61.900 62.100 -0.008 0.000 1.135 43 T CB 1.954 70.816 68.868 -0.009 0.000 0.936 43 T HN 0.463 nan 8.240 nan 0.000 0.539 44 I N 2.627 123.205 120.570 0.013 0.000 2.603 44 I HA 0.577 4.747 4.170 -0.001 0.000 0.300 44 I C -0.095 176.050 176.117 0.046 0.000 1.017 44 I CA -1.064 60.263 61.300 0.045 0.000 1.098 44 I CB 1.953 39.986 38.000 0.056 0.000 1.279 44 I HN 0.838 nan 8.210 nan 0.000 0.437 45 K N 5.441 125.882 120.400 0.067 0.000 2.557 45 K HA 0.401 4.720 4.320 -0.001 0.000 0.257 45 K C -1.671 174.979 176.600 0.082 0.000 0.933 45 K CA -0.925 55.403 56.287 0.069 0.000 0.820 45 K CB 2.005 34.503 32.500 -0.004 0.000 1.330 45 K HN 0.356 nan 8.250 nan 0.000 0.432 46 L N 4.123 125.399 121.223 0.087 0.000 2.499 46 L HA 0.099 4.438 4.340 -0.001 0.000 0.273 46 L C 0.138 176.923 176.870 -0.142 0.000 1.195 46 L CA 0.335 55.108 54.840 -0.112 0.000 0.882 46 L CB 0.215 42.222 42.059 -0.086 0.000 1.133 46 L HN 0.907 nan 8.230 nan 0.000 0.483 47 L N 5.087 126.196 121.223 -0.190 0.000 2.435 47 L HA 0.290 4.630 4.340 -0.001 0.000 0.195 47 L C -0.052 176.786 176.870 -0.053 0.000 1.072 47 L CA -0.028 54.708 54.840 -0.173 0.000 0.833 47 L CB 0.026 41.949 42.059 -0.227 0.000 1.081 47 L HN 0.407 nan 8.230 nan 0.000 0.485 48 I N 0.163 120.739 120.570 0.010 0.000 2.498 48 I HA 0.272 4.442 4.170 -0.001 0.000 0.290 48 I C -0.869 175.294 176.117 0.077 0.000 1.032 48 I CA -0.759 60.580 61.300 0.065 0.000 1.073 48 I CB 1.532 39.636 38.000 0.172 0.000 1.251 48 I HN 0.035 nan 8.210 nan 0.000 0.426 49 Y N 4.318 124.630 120.300 0.019 0.000 2.567 49 Y HA 0.530 5.080 4.550 -0.000 0.000 0.333 49 Y C 0.133 176.154 175.900 0.203 0.000 1.106 49 Y CA -1.777 56.347 58.100 0.040 0.000 1.157 49 Y CB 0.298 38.745 38.460 -0.022 0.000 1.277 49 Y HN 0.491 nan 8.280 nan 0.000 0.490 50 Y N 2.251 122.732 120.300 0.302 0.000 2.967 50 Y HA -0.346 4.204 4.550 -0.001 0.000 0.208 50 Y C 0.972 176.875 175.900 0.005 0.000 1.214 50 Y CA 1.262 59.487 58.100 0.209 0.000 0.915 50 Y CB -1.736 36.871 38.460 0.244 0.000 1.218 50 Y HN 1.053 nan 8.280 nan 0.000 0.472 51 T N -2.159 112.347 114.554 -0.080 0.000 12.481 51 T HA -0.349 4.001 4.350 -0.001 0.000 0.418 51 T C 0.928 175.643 174.700 0.026 0.000 1.450 51 T CA 3.043 65.108 62.100 -0.059 0.000 2.393 51 T CB -1.646 67.136 68.868 -0.143 0.000 2.837 51 T HN 1.258 nan 8.240 nan 0.000 0.792 52 S N -0.540 115.110 115.700 -0.085 0.000 2.817 52 S HA 0.476 4.946 4.470 -0.001 0.000 0.262 52 S C 0.152 174.670 174.600 -0.136 0.000 1.051 52 S CA 0.031 58.192 58.200 -0.065 0.000 1.185 52 S CB 0.854 64.020 63.200 -0.057 0.000 1.152 52 S HN 0.477 nan 8.310 nan 0.000 0.653 53 S N 3.969 119.491 115.700 -0.296 0.000 2.465 53 S HA 0.543 5.012 4.470 -0.001 0.000 0.279 53 S C 0.140 174.474 174.600 -0.443 0.000 1.201 53 S CA -0.882 57.045 58.200 -0.455 0.000 1.053 53 S CB 0.660 63.346 63.200 -0.857 0.000 0.953 53 S HN 0.618 nan 8.310 nan 0.000 0.488 54 L N 1.369 122.498 121.223 -0.156 0.000 2.349 54 L HA 0.569 4.909 4.340 -0.001 0.000 0.275 54 L C 0.582 177.522 176.870 0.117 0.000 1.115 54 L CA -0.992 53.835 54.840 -0.021 0.000 0.820 54 L CB 0.476 42.548 42.059 0.021 0.000 1.135 54 L HN 0.377 nan 8.230 nan 0.000 0.445 55 R N 2.264 122.871 120.500 0.178 0.000 2.623 55 R HA 0.059 4.399 4.340 -0.001 0.000 0.271 55 R C -0.005 176.355 176.300 0.100 0.000 1.043 55 R CA 0.240 56.461 56.100 0.200 0.000 1.083 55 R CB 0.939 31.292 30.300 0.089 0.000 0.974 55 R HN 0.913 nan 8.270 nan 0.000 0.436 56 S N 1.234 116.986 115.700 0.086 0.000 2.546 56 S HA 0.242 4.712 4.470 -0.001 0.000 0.290 56 S C 1.156 175.771 174.600 0.024 0.000 1.290 56 S CA 1.310 59.540 58.200 0.050 0.000 1.069 56 S CB 0.171 63.392 63.200 0.034 0.000 0.846 56 S HN 0.746 nan 8.310 nan 0.000 0.495 57 G N 3.249 112.062 108.800 0.022 0.000 2.308 57 G HA2 -0.236 3.724 3.960 -0.001 0.000 0.221 57 G HA3 -0.236 3.724 3.960 -0.001 0.000 0.221 57 G C 0.089 174.993 174.900 0.006 0.000 1.032 57 G CA -0.097 45.010 45.100 0.011 0.000 0.623 57 G HN 0.951 nan 8.290 nan 0.000 0.506 58 V N 4.886 124.795 119.914 -0.008 0.000 2.521 58 V HA 0.390 4.510 4.120 -0.001 0.000 0.286 58 V C -0.891 175.232 176.094 0.049 0.000 1.034 58 V CA -0.722 61.556 62.300 -0.036 0.000 1.045 58 V CB 0.960 32.718 31.823 -0.108 0.000 0.974 58 V HN 0.399 nan 8.190 nan 0.000 0.480 59 P HA 0.064 nan 4.420 nan 0.000 0.269 59 P C 0.829 178.249 177.300 0.200 0.000 1.209 59 P CA -0.054 63.147 63.100 0.169 0.000 0.776 59 P CB 0.727 32.544 31.700 0.196 0.000 0.876 60 S N 2.528 118.294 115.700 0.110 0.000 2.500 60 S HA -0.176 4.293 4.470 -0.001 0.000 0.239 60 S C 1.534 176.164 174.600 0.050 0.000 0.989 60 S CA 0.368 58.613 58.200 0.076 0.000 0.951 60 S CB -0.726 62.497 63.200 0.038 0.000 0.759 60 S HN 0.604 nan 8.310 nan 0.000 0.523 61 R N -0.226 120.294 120.500 0.032 0.000 2.280 61 R HA 0.139 4.479 4.340 -0.001 0.000 0.207 61 R C -0.418 175.779 176.300 -0.172 0.000 1.043 61 R CA 0.256 56.303 56.100 -0.088 0.000 1.006 61 R CB -0.571 29.641 30.300 -0.146 0.000 0.885 61 R HN 0.415 nan 8.270 nan 0.000 0.467 62 F N 2.161 122.086 119.950 -0.042 0.000 2.396 62 F HA 0.249 4.775 4.527 -0.001 0.000 0.343 62 F C 0.579 176.336 175.800 -0.071 0.000 1.104 62 F CA 0.070 58.033 58.000 -0.062 0.000 1.161 62 F CB 1.612 40.588 39.000 -0.040 0.000 1.146 62 F HN 0.087 nan 8.300 nan 0.000 0.522 63 S N 1.725 117.453 115.700 0.047 0.000 2.550 63 S HA 0.890 5.360 4.470 -0.001 0.000 0.270 63 S C -0.813 173.759 174.600 -0.047 0.000 1.145 63 S CA -0.728 57.472 58.200 -0.000 0.000 0.852 63 S CB 1.617 64.799 63.200 -0.030 0.000 1.119 63 S HN 0.937 nan 8.310 nan 0.000 0.465 64 G N -0.010 108.782 108.800 -0.013 0.000 2.569 64 G HA2 0.825 4.785 3.960 -0.001 0.000 0.300 64 G HA3 0.825 4.785 3.960 -0.001 0.000 0.300 64 G C -0.736 174.204 174.900 0.067 0.000 1.269 64 G CA -0.331 44.787 45.100 0.031 0.000 0.959 64 G HN 1.758 nan 8.290 nan 0.000 0.478 65 S N -1.085 114.701 115.700 0.143 0.000 2.636 65 S HA 0.881 5.350 4.470 -0.001 0.000 0.266 65 S C -0.205 174.476 174.600 0.135 0.000 1.147 65 S CA 0.848 59.104 58.200 0.093 0.000 0.815 65 S CB 1.243 64.455 63.200 0.019 0.000 1.119 65 S HN 2.821 nan 8.310 nan 0.000 0.470 66 G N 0.459 109.263 108.800 0.007 0.000 2.408 66 G HA2 0.469 4.429 3.960 -0.001 0.000 0.682 66 G HA3 0.469 4.429 3.960 -0.001 0.000 0.682 66 G C -0.468 174.245 174.900 -0.310 0.000 1.303 66 G CA 0.401 45.394 45.100 -0.178 0.000 0.966 66 G HN 2.438 nan 8.290 nan 0.000 0.560 67 S N -1.614 113.717 115.700 -0.615 0.000 2.636 67 S HA 0.975 5.445 4.470 -0.001 0.000 0.268 67 S C 1.167 175.491 174.600 -0.461 0.000 1.159 67 S CA 0.684 58.627 58.200 -0.429 0.000 0.815 67 S CB 1.181 64.271 63.200 -0.183 0.000 1.130 67 S HN 3.089 nan 8.310 nan 0.000 0.471 68 G N 1.389 110.101 108.800 -0.146 0.000 2.574 68 G HA2 -0.346 3.614 3.960 -0.001 0.000 0.301 68 G HA3 -0.346 3.614 3.960 -0.001 0.000 0.301 68 G C 0.909 175.811 174.900 0.004 0.000 1.166 68 G CA 1.772 46.831 45.100 -0.069 0.000 0.971 68 G HN 2.257 nan 8.290 nan 0.000 0.542 69 T N -1.897 112.625 114.554 -0.053 0.000 3.023 69 T HA 0.409 4.758 4.350 -0.001 0.000 0.253 69 T C 0.041 174.749 174.700 0.013 0.000 1.038 69 T CA 1.083 63.227 62.100 0.073 0.000 0.962 69 T CB 0.449 69.345 68.868 0.048 0.000 1.018 69 T HN 0.458 nan 8.240 nan 0.000 0.521 70 D N 1.379 121.587 120.400 -0.319 0.000 2.303 70 D HA 0.505 5.144 4.640 -0.001 0.000 0.236 70 D C -1.183 174.744 176.300 -0.622 0.000 1.068 70 D CA -0.252 53.578 54.000 -0.284 0.000 0.830 70 D CB 0.978 41.668 40.800 -0.184 0.000 1.109 70 D HN 0.345 nan 8.370 nan 0.000 0.496 71 Y N -0.148 120.220 120.300 0.114 0.000 2.553 71 Y HA 0.512 5.062 4.550 -0.001 0.000 0.347 71 Y C 0.103 176.251 175.900 0.413 0.000 1.019 71 Y CA -0.844 57.380 58.100 0.207 0.000 1.032 71 Y CB 2.252 40.804 38.460 0.153 0.000 1.284 71 Y HN 0.094 nan 8.280 nan 0.000 0.466 72 S N 2.060 118.085 115.700 0.542 0.000 2.536 72 S HA 0.666 5.136 4.470 -0.001 0.000 0.287 72 S C -1.996 172.626 174.600 0.037 0.000 1.101 72 S CA -0.585 57.806 58.200 0.319 0.000 0.950 72 S CB 1.784 65.044 63.200 0.099 0.000 1.056 72 S HN 0.488 nan 8.310 nan 0.000 0.481 73 L N 2.764 123.669 121.223 -0.531 0.000 2.349 73 L HA 0.716 5.056 4.340 -0.001 0.000 0.278 73 L C -0.668 175.984 176.870 -0.364 0.000 0.996 73 L CA 0.284 54.614 54.840 -0.850 0.000 0.825 73 L CB 1.532 42.467 42.059 -1.874 0.000 1.243 73 L HN 0.601 nan 8.230 nan 0.000 0.412 74 T N 6.335 120.738 114.554 -0.253 0.000 2.829 74 T HA 0.673 5.022 4.350 -0.001 0.000 0.280 74 T C -0.412 174.130 174.700 -0.265 0.000 0.999 74 T CA -0.196 61.767 62.100 -0.227 0.000 0.983 74 T CB 1.015 69.775 68.868 -0.180 0.000 0.968 74 T HN 0.463 nan 8.240 nan 0.000 0.446 75 I N 3.452 123.824 120.570 -0.331 0.000 2.389 75 I HA 0.413 4.583 4.170 -0.001 0.000 0.288 75 I C -0.103 175.794 176.117 -0.366 0.000 0.999 75 I CA -0.844 60.145 61.300 -0.518 0.000 1.129 75 I CB 1.846 39.482 38.000 -0.606 0.000 1.288 75 I HN 0.492 nan 8.210 nan 0.000 0.444 76 N N 4.325 122.823 118.700 -0.336 0.000 2.477 76 N HA 0.373 5.113 4.740 -0.001 0.000 0.284 76 N C -0.344 175.046 175.510 -0.200 0.000 1.182 76 N CA -0.462 52.458 53.050 -0.217 0.000 0.949 76 N CB 0.624 39.017 38.487 -0.158 0.000 1.204 76 N HN 0.479 nan 8.380 nan 0.000 0.526 77 N N 0.285 118.903 118.700 -0.137 0.000 2.725 77 N HA -0.205 4.535 4.740 -0.001 0.000 0.251 77 N C -0.911 174.536 175.510 -0.105 0.000 1.031 77 N CA 0.429 53.417 53.050 -0.103 0.000 0.720 77 N CB -1.342 37.096 38.487 -0.082 0.000 0.930 77 N HN 0.508 nan 8.380 nan 0.000 0.543 78 L N 0.238 121.393 121.223 -0.113 0.000 2.605 78 L HA -0.139 4.200 4.340 -0.001 0.000 0.296 78 L C 1.253 178.097 176.870 -0.043 0.000 1.255 78 L CA 1.116 55.905 54.840 -0.085 0.000 0.879 78 L CB 0.187 42.206 42.059 -0.066 0.000 1.124 78 L HN 0.411 nan 8.230 nan 0.000 0.507 79 E N 2.525 122.719 120.200 -0.010 0.000 2.429 79 E HA 0.368 4.718 4.350 -0.001 0.000 0.276 79 E C -2.501 174.114 176.600 0.026 0.000 0.953 79 E CA -1.836 54.567 56.400 0.004 0.000 0.787 79 E CB 1.576 31.282 29.700 0.012 0.000 1.307 79 E HN 0.145 nan 8.360 nan 0.000 0.458 80 P HA -0.216 nan 4.420 nan 0.000 0.217 80 P C 0.929 178.252 177.300 0.039 0.000 1.151 80 P CA 1.099 64.205 63.100 0.010 0.000 0.849 80 P CB 0.200 31.890 31.700 -0.016 0.000 0.787 81 E N -0.544 119.688 120.200 0.053 0.000 2.463 81 E HA -0.149 4.201 4.350 -0.001 0.000 0.201 81 E C 0.732 177.411 176.600 0.132 0.000 1.045 81 E CA 0.814 57.258 56.400 0.073 0.000 0.872 81 E CB -0.541 29.203 29.700 0.074 0.000 0.797 81 E HN 0.303 nan 8.360 nan 0.000 0.538 82 D N -0.279 120.222 120.400 0.167 0.000 2.340 82 D HA 0.028 4.667 4.640 -0.001 0.000 0.220 82 D C 0.480 176.966 176.300 0.311 0.000 1.039 82 D CA 0.001 54.176 54.000 0.291 0.000 0.866 82 D CB 0.194 41.141 40.800 0.244 0.000 0.913 82 D HN 0.202 nan 8.370 nan 0.000 0.523 83 I N 1.347 122.026 120.570 0.182 0.000 2.664 83 I HA 0.165 4.335 4.170 -0.001 0.000 0.284 83 I C 0.628 176.821 176.117 0.126 0.000 1.154 83 I CA 0.316 61.711 61.300 0.159 0.000 1.402 83 I CB 0.170 38.214 38.000 0.074 0.000 1.395 83 I HN -0.049 nan 8.210 nan 0.000 0.545 84 A N 4.259 127.167 122.820 0.147 0.000 2.343 84 A HA 0.571 4.891 4.320 -0.001 0.000 0.296 84 A C -0.813 176.741 177.584 -0.050 0.000 1.020 84 A CA -0.730 51.288 52.037 -0.032 0.000 0.579 84 A CB 0.648 19.504 19.000 -0.241 0.000 1.441 84 A HN 0.377 nan 8.150 nan 0.000 0.552 85 T N 1.091 115.546 114.554 -0.164 0.000 2.771 85 T HA 0.637 4.987 4.350 -0.001 0.000 0.281 85 T C -1.373 173.214 174.700 -0.188 0.000 0.982 85 T CA 0.237 62.325 62.100 -0.019 0.000 0.978 85 T CB 0.328 69.250 68.868 0.089 0.000 0.930 85 T HN 0.366 nan 8.240 nan 0.000 0.447 86 Y N 3.147 123.462 120.300 0.025 0.000 2.360 86 Y HA 0.644 5.193 4.550 -0.001 0.000 0.337 86 Y C -0.075 176.033 175.900 0.346 0.000 1.039 86 Y CA -1.492 56.590 58.100 -0.031 0.000 1.109 86 Y CB 0.987 39.024 38.460 -0.705 0.000 1.201 86 Y HN 0.670 nan 8.280 nan 0.000 0.458 87 F N 0.606 120.791 119.950 0.391 0.000 2.599 87 F HA 0.794 5.321 4.527 -0.001 0.000 0.311 87 F C -0.755 175.253 175.800 0.348 0.000 1.076 87 F CA -1.791 56.443 58.000 0.390 0.000 0.937 87 F CB 0.528 39.704 39.000 0.293 0.000 1.282 87 F HN 0.552 nan 8.300 nan 0.000 0.460 88 c N 1.448 120.162 118.600 0.190 0.000 2.358 88 c HA 0.835 5.405 4.570 -0.001 0.000 0.354 88 c C -0.664 173.401 174.090 -0.043 0.000 1.183 88 c CA -0.405 55.675 56.329 -0.415 0.000 2.150 88 c CB 1.541 43.420 42.510 -1.051 0.000 2.361 88 c HN 1.078 nan 8.230 nan 0.000 0.535 89 Q N 1.413 121.091 119.800 -0.204 0.000 2.309 89 Q HA 0.460 4.799 4.340 -0.001 0.000 0.273 89 Q C -1.616 174.228 176.000 -0.260 0.000 1.040 89 Q CA -0.035 55.606 55.803 -0.271 0.000 0.834 89 Q CB 2.398 30.944 28.738 -0.321 0.000 1.345 89 Q HN 0.988 nan 8.270 nan 0.000 0.414 90 Q N 1.854 121.510 119.800 -0.239 0.000 2.274 90 Q HA 0.407 4.746 4.340 -0.001 0.000 0.260 90 Q C -0.971 174.940 176.000 -0.149 0.000 0.974 90 Q CA -0.351 55.340 55.803 -0.188 0.000 0.876 90 Q CB 0.780 29.430 28.738 -0.146 0.000 1.297 90 Q HN 0.667 nan 8.270 nan 0.000 0.446 91 Y N -0.273 119.844 120.300 -0.305 0.000 2.715 91 Y HA 0.483 5.033 4.550 -0.000 0.000 0.255 91 Y C 1.096 176.900 175.900 -0.159 0.000 1.139 91 Y CA -0.352 57.400 58.100 -0.582 0.000 1.151 91 Y CB 0.306 38.180 38.460 -0.976 0.000 1.201 91 Y HN 0.657 nan 8.280 nan 0.000 0.556 92 S N 1.108 116.702 115.700 -0.177 0.000 2.357 92 S HA 0.049 4.519 4.470 -0.001 0.000 0.221 92 S C 0.941 175.550 174.600 0.015 0.000 1.031 92 S CA 0.647 58.770 58.200 -0.128 0.000 0.982 92 S CB 0.086 63.306 63.200 0.034 0.000 0.853 92 S HN 0.642 nan 8.310 nan 0.000 0.458 93 R N -0.391 120.181 120.500 0.120 0.000 2.837 93 R HA 0.570 4.909 4.340 -0.001 0.000 0.271 93 R C -1.614 174.758 176.300 0.120 0.000 0.993 93 R CA -0.761 55.399 56.100 0.100 0.000 0.931 93 R CB 0.978 31.313 30.300 0.059 0.000 1.206 93 R HN 0.282 nan 8.270 nan 0.000 0.474 94 L N 3.500 124.715 121.223 -0.014 0.000 2.334 94 L HA 0.530 4.869 4.340 -0.001 0.000 0.277 94 L C -1.704 175.127 176.870 -0.066 0.000 1.075 94 L CA -2.037 52.715 54.840 -0.147 0.000 0.804 94 L CB 1.410 43.331 42.059 -0.230 0.000 1.174 94 L HN 0.602 nan 8.230 nan 0.000 0.438 95 P HA 0.228 nan 4.420 nan 0.000 0.277 95 P C -0.772 176.551 177.300 0.039 0.000 1.240 95 P CA -0.509 62.524 63.100 -0.111 0.000 0.798 95 P CB 0.589 32.264 31.700 -0.042 0.000 0.979 96 F N 0.733 120.696 119.950 0.022 0.000 2.545 96 F HA 0.268 4.794 4.527 -0.001 0.000 0.348 96 F C 1.510 177.300 175.800 -0.016 0.000 1.163 96 F CA 0.259 58.250 58.000 -0.016 0.000 1.331 96 F CB -0.429 38.561 39.000 -0.016 0.000 1.138 96 F HN 0.286 nan 8.300 nan 0.000 0.602 97 T N -0.338 114.267 114.554 0.085 0.000 2.933 97 T HA 0.704 5.054 4.350 -0.001 0.000 0.305 97 T C -0.999 173.641 174.700 -0.100 0.000 1.092 97 T CA -0.848 61.299 62.100 0.079 0.000 1.008 97 T CB 1.175 70.099 68.868 0.093 0.000 1.102 97 T HN 0.158 nan 8.240 nan 0.000 0.469 98 F N 0.712 120.717 119.950 0.091 0.000 2.483 98 F HA 0.751 5.278 4.527 -0.001 0.000 0.329 98 F C 1.219 177.062 175.800 0.072 0.000 1.064 98 F CA -0.481 57.580 58.000 0.102 0.000 0.986 98 F CB 1.482 40.502 39.000 0.032 0.000 1.218 98 F HN 0.989 nan 8.300 nan 0.000 0.484 99 G N -0.478 108.495 108.800 0.289 0.000 2.451 99 G HA2 0.390 4.350 3.960 -0.001 0.000 0.303 99 G HA3 0.390 4.350 3.960 -0.001 0.000 0.303 99 G C 0.364 175.373 174.900 0.182 0.000 1.166 99 G CA -0.404 44.819 45.100 0.204 0.000 0.884 99 G HN 0.714 nan 8.290 nan 0.000 0.514 100 S N -0.431 115.345 115.700 0.128 0.000 2.555 100 S HA 0.397 4.866 4.470 -0.001 0.000 0.230 100 S C 1.265 175.909 174.600 0.074 0.000 0.978 100 S CA 0.463 58.698 58.200 0.059 0.000 0.934 100 S CB -0.560 62.672 63.200 0.053 0.000 0.766 100 S HN 2.304 nan 8.310 nan 0.000 0.533 101 G N -0.490 108.427 108.800 0.194 0.000 2.619 101 G HA2 0.120 4.080 3.960 -0.001 0.000 0.686 101 G HA3 0.120 4.080 3.960 -0.001 0.000 0.686 101 G C -0.771 174.299 174.900 0.283 0.000 1.256 101 G CA -0.599 44.664 45.100 0.270 0.000 0.826 101 G HN 0.504 nan 8.290 nan 0.000 0.619 102 T N 1.357 116.115 114.554 0.341 0.000 3.031 102 T HA 0.459 4.808 4.350 -0.001 0.000 0.305 102 T C 0.112 175.035 174.700 0.371 0.000 0.985 102 T CA -0.655 61.668 62.100 0.371 0.000 1.008 102 T CB 1.589 70.788 68.868 0.551 0.000 1.005 102 T HN 0.738 nan 8.240 nan 0.000 0.444 103 K N 3.034 123.608 120.400 0.289 0.000 2.350 103 K HA 0.333 4.653 4.320 -0.001 0.000 0.279 103 K C -0.601 176.214 176.600 0.357 0.000 1.027 103 K CA -0.634 55.815 56.287 0.269 0.000 0.969 103 K CB 0.503 33.118 32.500 0.192 0.000 0.954 103 K HN 0.396 nan 8.250 nan 0.000 0.474 104 L N 4.908 126.371 121.223 0.400 0.000 2.265 104 L HA 0.247 4.586 4.340 -0.001 0.000 0.289 104 L C -0.922 176.115 176.870 0.278 0.000 1.033 104 L CA 0.126 55.217 54.840 0.418 0.000 0.814 104 L CB 0.981 43.377 42.059 0.562 0.000 1.203 104 L HN 0.587 nan 8.230 nan 0.000 0.423 105 E N 6.232 126.570 120.200 0.229 0.000 2.216 105 E HA 0.440 4.789 4.350 -0.001 0.000 0.279 105 E C -0.843 175.860 176.600 0.171 0.000 0.997 105 E CA -0.564 55.964 56.400 0.215 0.000 0.817 105 E CB 2.057 31.895 29.700 0.230 0.000 1.096 105 E HN 0.532 nan 8.360 nan 0.000 0.393 106 I N 2.770 123.427 120.570 0.145 0.000 2.354 106 I HA 0.210 4.379 4.170 -0.001 0.000 0.292 106 I C 0.443 176.588 176.117 0.047 0.000 0.989 106 I CA -0.784 60.560 61.300 0.072 0.000 1.188 106 I CB 1.149 39.162 38.000 0.022 0.000 1.342 106 I HN 0.309 nan 8.210 nan 0.000 0.457 107 K N 5.715 126.134 120.400 0.033 0.000 2.180 107 K HA 0.473 4.792 4.320 -0.001 0.000 0.251 107 K C -0.064 176.407 176.600 -0.214 0.000 1.014 107 K CA -0.295 56.004 56.287 0.020 0.000 0.913 107 K CB 1.017 33.558 32.500 0.069 0.000 1.008 107 K HN 0.541 nan 8.250 nan 0.000 0.490 108 R N -0.225 120.046 120.500 -0.381 0.000 2.780 108 R HA 0.258 4.598 4.340 -0.001 0.000 0.280 108 R C -1.847 174.309 176.300 -0.241 0.000 1.016 108 R CA -0.615 55.219 56.100 -0.444 0.000 0.854 108 R CB 0.837 30.683 30.300 -0.757 0.000 1.293 108 R HN 0.705 nan 8.270 nan 0.000 0.483 109 A N 1.907 124.667 122.820 -0.100 0.000 2.488 109 A HA 0.201 4.520 4.320 -0.001 0.000 0.249 109 A C -0.509 177.193 177.584 0.197 0.000 1.083 109 A CA 0.069 52.139 52.037 0.056 0.000 0.768 109 A CB -0.020 19.002 19.000 0.037 0.000 1.017 109 A HN 0.576 nan 8.150 nan 0.000 0.496 110 D N 0.850 121.420 120.400 0.283 0.000 2.571 110 D HA 0.360 5.000 4.640 -0.001 0.000 0.231 110 D C 0.190 176.668 176.300 0.296 0.000 1.133 110 D CA 1.827 56.040 54.000 0.355 0.000 0.862 110 D CB 0.595 41.536 40.800 0.234 0.000 1.179 110 D HN 0.769 nan 8.370 nan 0.000 0.474 111 A N 1.524 124.559 122.820 0.359 0.000 2.408 111 A HA 0.672 4.992 4.320 -0.001 0.000 0.295 111 A C -0.248 177.474 177.584 0.229 0.000 1.040 111 A CA -0.606 51.581 52.037 0.251 0.000 0.707 111 A CB 1.355 20.482 19.000 0.212 0.000 1.235 111 A HN 0.565 nan 8.150 nan 0.000 0.418 112 A N 3.921 126.838 122.820 0.163 0.000 2.425 112 A HA 0.669 4.989 4.320 -0.001 0.000 0.242 112 A C -2.180 175.432 177.584 0.048 0.000 1.077 112 A CA -0.986 51.106 52.037 0.092 0.000 0.781 112 A CB -0.386 18.672 19.000 0.097 0.000 1.020 112 A HN 0.600 nan 8.150 nan 0.000 0.494 113 P HA 0.223 nan 4.420 nan 0.000 0.277 113 P C -0.584 176.759 177.300 0.071 0.000 1.240 113 P CA -0.032 63.110 63.100 0.070 0.000 0.798 113 P CB 0.791 32.451 31.700 -0.067 0.000 0.979 114 T N 1.865 116.485 114.554 0.109 0.000 2.753 114 T HA 0.294 4.644 4.350 -0.001 0.000 0.297 114 T C 0.105 174.864 174.700 0.098 0.000 0.981 114 T CA -0.269 61.880 62.100 0.082 0.000 0.956 114 T CB 0.174 69.088 68.868 0.077 0.000 0.936 114 T HN 0.070 nan 8.240 nan 0.000 0.463 115 V N 3.610 123.563 119.914 0.064 0.000 2.427 115 V HA 0.581 4.701 4.120 -0.001 0.000 0.286 115 V C 0.209 176.335 176.094 0.054 0.000 1.034 115 V CA -0.553 61.782 62.300 0.059 0.000 0.893 115 V CB 1.736 33.553 31.823 -0.010 0.000 0.982 115 V HN 0.868 nan 8.190 nan 0.000 0.452 116 S N 4.473 120.235 115.700 0.103 0.000 2.557 116 S HA 0.671 5.140 4.470 -0.001 0.000 0.291 116 S C -0.716 173.819 174.600 -0.108 0.000 1.116 116 S CA -0.392 57.810 58.200 0.004 0.000 0.992 116 S CB 1.793 65.110 63.200 0.194 0.000 1.028 116 S HN 0.694 nan 8.310 nan 0.000 0.484 117 I N 2.871 123.261 120.570 -0.300 0.000 2.474 117 I HA 0.679 4.849 4.170 -0.001 0.000 0.294 117 I C -1.895 173.939 176.117 -0.472 0.000 1.005 117 I CA -0.933 60.265 61.300 -0.170 0.000 1.113 117 I CB 0.809 38.849 38.000 0.068 0.000 1.289 117 I HN 0.546 nan 8.210 nan 0.000 0.436 118 F N 7.864 127.815 119.950 0.001 0.000 2.539 118 F HA 0.558 5.085 4.527 -0.001 0.000 0.318 118 F C -2.219 173.428 175.800 -0.255 0.000 1.135 118 F CA -1.868 56.045 58.000 -0.144 0.000 0.915 118 F CB 1.678 40.600 39.000 -0.130 0.000 1.176 118 F HN 0.285 nan 8.300 nan 0.000 0.440 119 P HA 0.297 nan 4.420 nan 0.000 0.277 119 P C -2.716 174.415 177.300 -0.282 0.000 1.271 119 P CA -1.657 61.131 63.100 -0.521 0.000 0.795 119 P CB 0.331 31.471 31.700 -0.934 0.000 1.101 120 P HA 0.016 nan 4.420 nan 0.000 0.269 120 P C 0.230 177.394 177.300 -0.227 0.000 1.211 120 P CA 0.387 63.273 63.100 -0.358 0.000 0.781 120 P CB 0.143 31.475 31.700 -0.613 0.000 0.877 121 S N 0.152 115.749 115.700 -0.171 0.000 2.565 121 S HA 0.143 4.612 4.470 -0.001 0.000 0.274 121 S C 1.469 176.012 174.600 -0.096 0.000 1.309 121 S CA -0.003 58.131 58.200 -0.110 0.000 1.043 121 S CB 0.062 63.207 63.200 -0.092 0.000 0.939 121 S HN 0.468 nan 8.310 nan 0.000 0.504 122 S N 3.818 119.482 115.700 -0.060 0.000 2.368 122 S HA -0.170 4.299 4.470 -0.001 0.000 0.225 122 S C 1.432 176.009 174.600 -0.039 0.000 1.030 122 S CA 1.352 59.530 58.200 -0.037 0.000 0.999 122 S CB -0.773 62.417 63.200 -0.016 0.000 0.844 122 S HN 0.888 nan 8.310 nan 0.000 0.459 123 E N 1.449 121.625 120.200 -0.040 0.000 2.171 123 E HA -0.280 4.070 4.350 -0.001 0.000 0.197 123 E C 2.266 178.838 176.600 -0.047 0.000 0.997 123 E CA 1.387 57.764 56.400 -0.037 0.000 0.810 123 E CB -0.335 29.343 29.700 -0.036 0.000 0.738 123 E HN 0.747 nan 8.360 nan 0.000 0.467 124 Q N 0.559 120.318 119.800 -0.068 0.000 2.163 124 Q HA -0.113 4.226 4.340 -0.001 0.000 0.198 124 Q C 2.225 178.181 176.000 -0.074 0.000 0.954 124 Q CA 0.318 56.075 55.803 -0.077 0.000 0.851 124 Q CB 0.124 28.797 28.738 -0.108 0.000 0.928 124 Q HN 0.162 nan 8.270 nan 0.000 0.459 125 L N 0.707 121.882 121.223 -0.081 0.000 2.051 125 L HA -0.249 4.091 4.340 -0.001 0.000 0.214 125 L C 2.394 179.252 176.870 -0.019 0.000 1.076 125 L CA 2.171 56.980 54.840 -0.052 0.000 0.758 125 L CB -1.102 40.940 42.059 -0.028 0.000 0.890 125 L HN 0.265 nan 8.230 nan 0.000 0.433 126 T N -1.488 113.055 114.554 -0.018 0.000 2.622 126 T HA -0.228 4.122 4.350 -0.001 0.000 0.266 126 T C 1.927 176.620 174.700 -0.012 0.000 1.047 126 T CA 1.694 63.789 62.100 -0.009 0.000 1.159 126 T CB -0.632 68.230 68.868 -0.010 0.000 0.863 126 T HN 0.530 nan 8.240 nan 0.000 0.422 127 S N 0.927 116.614 115.700 -0.021 0.000 2.547 127 S HA 0.013 4.482 4.470 -0.001 0.000 0.255 127 S C 1.841 176.430 174.600 -0.018 0.000 0.977 127 S CA 1.402 59.589 58.200 -0.021 0.000 0.960 127 S CB -1.078 62.104 63.200 -0.030 0.000 0.746 127 S HN 0.999 nan 8.310 nan 0.000 0.532 128 G N -0.993 107.799 108.800 -0.014 0.000 2.176 128 G HA2 -0.070 3.890 3.960 -0.001 0.000 0.253 128 G HA3 -0.070 3.890 3.960 -0.001 0.000 0.253 128 G C 0.347 175.240 174.900 -0.013 0.000 0.979 128 G CA -0.018 45.079 45.100 -0.005 0.000 0.641 128 G HN 1.304 nan 8.290 nan 0.000 0.530 129 G N -1.014 107.765 108.800 -0.035 0.000 2.511 129 G HA2 0.927 4.887 3.960 -0.001 0.000 0.318 129 G HA3 0.927 4.887 3.960 -0.001 0.000 0.318 129 G C -0.520 174.319 174.900 -0.103 0.000 1.210 129 G CA -0.081 44.986 45.100 -0.056 0.000 0.969 129 G HN 1.709 nan 8.290 nan 0.000 0.484 130 A N 0.389 123.126 122.820 -0.138 0.000 2.497 130 A HA 0.695 5.014 4.320 -0.001 0.000 0.280 130 A C -0.453 176.969 177.584 -0.269 0.000 1.065 130 A CA -0.448 51.430 52.037 -0.266 0.000 0.781 130 A CB 1.218 19.982 19.000 -0.393 0.000 1.289 130 A HN 0.783 nan 8.150 nan 0.000 0.415 131 S N 0.934 116.474 115.700 -0.267 0.000 2.451 131 S HA 0.578 5.048 4.470 -0.001 0.000 0.301 131 S C -0.175 174.276 174.600 -0.248 0.000 1.116 131 S CA -0.503 57.557 58.200 -0.232 0.000 1.093 131 S CB 1.487 64.586 63.200 -0.167 0.000 1.017 131 S HN 0.711 nan 8.310 nan 0.000 0.482 132 V N 4.130 123.894 119.914 -0.249 0.000 2.333 132 V HA 0.360 4.479 4.120 -0.001 0.000 0.274 132 V C -0.115 176.012 176.094 0.057 0.000 1.028 132 V CA -0.664 61.570 62.300 -0.110 0.000 0.851 132 V CB 1.031 32.759 31.823 -0.158 0.000 1.000 132 V HN 0.656 nan 8.190 nan 0.000 0.456 133 V N 4.127 124.103 119.914 0.104 0.000 2.481 133 V HA 0.442 4.562 4.120 -0.001 0.000 0.286 133 V C 0.020 176.177 176.094 0.105 0.000 1.042 133 V CA -0.357 61.962 62.300 0.032 0.000 0.928 133 V CB 1.655 33.341 31.823 -0.228 0.000 0.986 133 V HN 0.995 nan 8.190 nan 0.000 0.462 134 c N 6.307 124.915 118.600 0.014 0.000 2.431 134 c HA 0.723 5.293 4.570 -0.001 0.000 0.321 134 c C -1.005 173.022 174.090 -0.105 0.000 1.202 134 c CA -0.709 55.588 56.329 -0.053 0.000 1.398 134 c CB 0.229 42.657 42.510 -0.138 0.000 2.047 134 c HN 0.685 nan 8.230 nan 0.000 0.465 135 F N 5.978 126.021 119.950 0.155 0.000 2.411 135 F HA 0.604 5.131 4.527 -0.001 0.000 0.352 135 F C -0.045 175.805 175.800 0.083 0.000 1.123 135 F CA -0.948 57.126 58.000 0.123 0.000 1.044 135 F CB 1.309 40.413 39.000 0.173 0.000 1.135 135 F HN 0.262 nan 8.300 nan 0.000 0.461 136 L N 4.842 126.239 121.223 0.289 0.000 2.360 136 L HA 0.363 4.702 4.340 -0.001 0.000 0.265 136 L C -0.311 176.777 176.870 0.364 0.000 1.066 136 L CA -0.196 54.781 54.840 0.228 0.000 0.929 136 L CB -0.290 41.843 42.059 0.124 0.000 1.306 136 L HN 0.411 nan 8.230 nan 0.000 0.434 137 N N 2.613 121.471 118.700 0.264 0.000 2.487 137 N HA 0.292 5.032 4.740 -0.001 0.000 0.292 137 N C 0.017 175.619 175.510 0.153 0.000 1.108 137 N CA -0.390 52.766 53.050 0.178 0.000 0.956 137 N CB 0.956 39.486 38.487 0.070 0.000 1.176 137 N HN 0.343 nan 8.380 nan 0.000 0.484 138 N N 0.873 119.581 118.700 0.013 0.000 2.688 138 N HA -0.213 4.527 4.740 -0.001 0.000 0.258 138 N C -1.013 174.509 175.510 0.020 0.000 1.016 138 N CA 0.694 53.719 53.050 -0.042 0.000 0.747 138 N CB -1.187 37.298 38.487 -0.002 0.000 0.895 138 N HN 0.429 nan 8.380 nan 0.000 0.543 139 F N -1.030 118.969 119.950 0.081 0.000 2.572 139 F HA 0.819 5.345 4.527 -0.001 0.000 0.342 139 F C -0.413 175.540 175.800 0.254 0.000 1.064 139 F CA -1.290 56.730 58.000 0.033 0.000 1.008 139 F CB 1.067 39.907 39.000 -0.266 0.000 1.303 139 F HN 0.010 nan 8.300 nan 0.000 0.492 140 Y N 1.818 122.352 120.300 0.391 0.000 2.436 140 Y HA 0.457 5.006 4.550 -0.001 0.000 0.327 140 Y C -2.999 173.211 175.900 0.517 0.000 1.138 140 Y CA -2.266 56.093 58.100 0.432 0.000 1.042 140 Y CB 2.315 40.931 38.460 0.259 0.000 1.302 140 Y HN 0.520 nan 8.280 nan 0.000 0.439 141 P HA 0.143 nan 4.420 nan 0.000 0.277 141 P C 0.124 177.421 177.300 -0.006 0.000 1.271 141 P CA -0.189 62.509 63.100 -0.671 0.000 0.795 141 P CB 1.504 32.845 31.700 -0.598 0.000 1.101 142 K N -0.429 119.772 120.400 -0.331 0.000 2.097 142 K HA -0.176 4.144 4.320 -0.001 0.000 0.214 142 K C 0.011 176.660 176.600 0.082 0.000 1.052 142 K CA 1.897 57.954 56.287 -0.384 0.000 0.932 142 K CB -0.908 31.222 32.500 -0.616 0.000 0.716 142 K HN 0.619 nan 8.250 nan 0.000 0.455 143 D N 0.078 120.483 120.400 0.008 0.000 2.424 143 D HA 0.280 4.920 4.640 -0.001 0.000 0.244 143 D C -0.041 176.310 176.300 0.084 0.000 1.134 143 D CA 0.399 54.415 54.000 0.027 0.000 0.881 143 D CB 0.956 41.727 40.800 -0.049 0.000 1.191 143 D HN 0.143 nan 8.370 nan 0.000 0.445 144 I N 0.769 121.377 120.570 0.063 0.000 2.800 144 I HA 0.235 4.404 4.170 -0.001 0.000 0.294 144 I C -1.775 174.361 176.117 0.031 0.000 1.538 144 I CA -0.661 60.625 61.300 -0.024 0.000 1.010 144 I CB 1.599 39.370 38.000 -0.382 0.000 1.381 144 I HN 0.287 nan 8.210 nan 0.000 0.462 145 N N 4.951 123.649 118.700 -0.004 0.000 2.269 145 N HA 0.740 5.480 4.740 -0.001 0.000 0.304 145 N C -1.434 174.062 175.510 -0.024 0.000 1.072 145 N CA -0.671 52.393 53.050 0.024 0.000 0.802 145 N CB 2.618 41.118 38.487 0.023 0.000 1.348 145 N HN 0.348 nan 8.380 nan 0.000 0.484 146 V N -0.980 118.926 119.914 -0.013 0.000 2.555 146 V HA 0.622 4.742 4.120 -0.001 0.000 0.302 146 V C -0.538 175.527 176.094 -0.049 0.000 1.038 146 V CA -0.726 61.523 62.300 -0.084 0.000 0.887 146 V CB 1.615 33.359 31.823 -0.131 0.000 0.991 146 V HN 0.616 nan 8.190 nan 0.000 0.434 147 K N 3.522 123.858 120.400 -0.106 0.000 2.324 147 K HA 0.536 4.856 4.320 -0.001 0.000 0.253 147 K C -1.950 174.601 176.600 -0.081 0.000 0.932 147 K CA -0.609 55.665 56.287 -0.022 0.000 0.799 147 K CB 1.967 34.458 32.500 -0.015 0.000 1.154 147 K HN 0.833 nan 8.250 nan 0.000 0.425 148 W N 3.028 124.327 121.300 -0.002 0.000 2.606 148 W HA 0.444 5.104 4.660 -0.001 0.000 0.332 148 W C -0.332 176.178 176.519 -0.014 0.000 1.052 148 W CA -0.521 56.825 57.345 0.002 0.000 1.223 148 W CB 1.784 31.254 29.460 0.016 0.000 1.383 148 W HN 0.323 nan 8.180 nan 0.000 0.524 149 K N 3.375 123.943 120.400 0.280 0.000 2.469 149 K HA 0.656 4.976 4.320 -0.001 0.000 0.254 149 K C -1.243 175.386 176.600 0.048 0.000 0.939 149 K CA -0.882 55.471 56.287 0.110 0.000 0.812 149 K CB 2.492 35.005 32.500 0.021 0.000 1.301 149 K HN 0.339 nan 8.250 nan 0.000 0.433 150 I N 1.928 122.451 120.570 -0.078 0.000 2.498 150 I HA 0.151 4.321 4.170 -0.001 0.000 0.290 150 I C -0.665 175.332 176.117 -0.199 0.000 1.032 150 I CA -0.662 60.464 61.300 -0.290 0.000 1.073 150 I CB 1.963 39.746 38.000 -0.362 0.000 1.251 150 I HN 0.661 nan 8.210 nan 0.000 0.426 151 D N 4.923 125.173 120.400 -0.250 0.000 2.737 151 D HA -0.217 4.423 4.640 -0.001 0.000 0.233 151 D C 1.176 177.421 176.300 -0.092 0.000 1.155 151 D CA 1.740 55.656 54.000 -0.140 0.000 0.667 151 D CB -1.084 39.678 40.800 -0.064 0.000 1.060 151 D HN 1.171 nan 8.370 nan 0.000 0.427 152 G N -1.812 106.929 108.800 -0.097 0.000 2.179 152 G HA2 -0.303 3.656 3.960 -0.001 0.000 0.260 152 G HA3 -0.303 3.656 3.960 -0.001 0.000 0.260 152 G C 0.398 175.275 174.900 -0.038 0.000 0.977 152 G CA 0.558 45.622 45.100 -0.061 0.000 0.641 152 G HN 0.616 nan 8.290 nan 0.000 0.533 153 S N -0.155 115.526 115.700 -0.033 0.000 2.537 153 S HA 0.553 5.022 4.470 -0.001 0.000 0.301 153 S C -0.041 174.561 174.600 0.003 0.000 1.092 153 S CA -0.573 57.619 58.200 -0.013 0.000 1.048 153 S CB 2.232 65.427 63.200 -0.008 0.000 1.053 153 S HN 0.481 nan 8.310 nan 0.000 0.501 154 E N 1.072 121.281 120.200 0.016 0.000 2.465 154 E HA 0.078 4.428 4.350 -0.001 0.000 0.260 154 E C -0.180 176.446 176.600 0.043 0.000 0.980 154 E CA 0.030 56.454 56.400 0.040 0.000 0.927 154 E CB 0.435 30.156 29.700 0.035 0.000 0.934 154 E HN 0.312 nan 8.360 nan 0.000 0.459 155 R N 3.195 123.741 120.500 0.077 0.000 2.534 155 R HA 0.194 4.533 4.340 -0.001 0.000 0.301 155 R C -0.361 175.981 176.300 0.070 0.000 0.961 155 R CA -0.090 56.038 56.100 0.047 0.000 0.871 155 R CB 1.193 31.507 30.300 0.023 0.000 1.170 155 R HN 0.649 nan 8.270 nan 0.000 0.446 156 Q N 1.385 121.204 119.800 0.031 0.000 2.586 156 Q HA 0.342 4.682 4.340 -0.001 0.000 0.243 156 Q C -0.272 175.727 176.000 -0.001 0.000 0.846 156 Q CA -0.153 55.673 55.803 0.038 0.000 0.959 156 Q CB 0.431 29.195 28.738 0.044 0.000 1.227 156 Q HN 0.572 nan 8.270 nan 0.000 0.611 157 N N 0.619 119.309 118.700 -0.017 0.000 2.395 157 N HA 0.089 4.829 4.740 -0.001 0.000 0.246 157 N C 0.735 176.202 175.510 -0.072 0.000 1.246 157 N CA 1.577 54.609 53.050 -0.030 0.000 0.879 157 N CB 0.583 39.055 38.487 -0.024 0.000 1.098 157 N HN 0.510 nan 8.380 nan 0.000 0.444 158 G N -0.579 108.181 108.800 -0.067 0.000 2.148 158 G HA2 -0.251 3.709 3.960 -0.001 0.000 0.254 158 G HA3 -0.251 3.709 3.960 -0.001 0.000 0.254 158 G C -0.235 174.578 174.900 -0.144 0.000 0.981 158 G CA 0.144 45.184 45.100 -0.101 0.000 0.670 158 G HN 0.464 nan 8.290 nan 0.000 0.528 159 V N 1.619 121.468 119.914 -0.108 0.000 2.350 159 V HA 0.633 4.753 4.120 -0.001 0.000 0.276 159 V C -0.022 176.060 176.094 -0.019 0.000 1.028 159 V CA -0.770 61.471 62.300 -0.099 0.000 0.860 159 V CB 1.439 33.253 31.823 -0.015 0.000 0.990 159 V HN 0.220 nan 8.190 nan 0.000 0.453 160 L N 5.497 126.704 121.223 -0.027 0.000 2.346 160 L HA 0.575 4.914 4.340 -0.001 0.000 0.276 160 L C -0.015 176.829 176.870 -0.044 0.000 1.006 160 L CA -0.357 54.479 54.840 -0.007 0.000 0.817 160 L CB 1.695 43.746 42.059 -0.012 0.000 1.272 160 L HN 0.626 nan 8.230 nan 0.000 0.421 161 N N 0.697 119.331 118.700 -0.109 0.000 2.362 161 N HA 0.710 5.450 4.740 -0.001 0.000 0.299 161 N C -1.111 174.031 175.510 -0.613 0.000 1.170 161 N CA -0.582 52.223 53.050 -0.409 0.000 0.825 161 N CB 2.182 40.327 38.487 -0.569 0.000 1.299 161 N HN 0.456 nan 8.380 nan 0.000 0.502 162 S N 0.756 115.973 115.700 -0.804 0.000 2.649 162 S HA 0.341 4.810 4.470 -0.001 0.000 0.274 162 S C -1.806 172.643 174.600 -0.252 0.000 1.176 162 S CA -0.703 57.275 58.200 -0.371 0.000 0.988 162 S CB 0.498 63.668 63.200 -0.051 0.000 1.071 162 S HN 0.477 nan 8.310 nan 0.000 0.478 163 W N 3.660 125.043 121.300 0.139 0.000 2.438 163 W HA 0.387 5.046 4.660 -0.001 0.000 0.324 163 W C 0.826 177.429 176.519 0.139 0.000 1.119 163 W CA -0.893 56.548 57.345 0.161 0.000 1.221 163 W CB 1.442 30.999 29.460 0.160 0.000 1.253 163 W HN 0.713 nan 8.180 nan 0.000 0.555 164 T N -1.534 113.231 114.554 0.352 0.000 2.849 164 T HA 0.243 4.593 4.350 -0.001 0.000 0.276 164 T C -0.112 174.735 174.700 0.245 0.000 0.971 164 T CA -0.713 61.519 62.100 0.220 0.000 0.949 164 T CB 1.598 70.536 68.868 0.115 0.000 1.093 164 T HN 0.184 nan 8.240 nan 0.000 0.545 165 D N 0.348 120.834 120.400 0.144 0.000 2.294 165 D HA 0.164 4.804 4.640 -0.001 0.000 0.250 165 D C 0.179 176.473 176.300 -0.010 0.000 1.058 165 D CA -0.326 53.752 54.000 0.129 0.000 0.950 165 D CB 1.128 41.976 40.800 0.080 0.000 1.158 165 D HN 0.638 nan 8.370 nan 0.000 0.453 166 Q N 1.125 120.857 119.800 -0.113 0.000 2.304 166 Q HA -0.099 4.240 4.340 -0.001 0.000 0.315 166 Q C -0.160 175.676 176.000 -0.273 0.000 1.075 166 Q CA 0.382 55.882 55.803 -0.507 0.000 0.988 166 Q CB 0.526 29.048 28.738 -0.360 0.000 1.146 166 Q HN 0.320 nan 8.270 nan 0.000 0.383 167 D N 2.227 122.443 120.400 -0.307 0.000 2.417 167 D HA -0.021 4.619 4.640 -0.001 0.000 0.250 167 D C -0.095 176.135 176.300 -0.117 0.000 1.166 167 D CA 0.138 54.037 54.000 -0.168 0.000 0.881 167 D CB 1.008 41.713 40.800 -0.159 0.000 1.164 167 D HN 0.608 nan 8.370 nan 0.000 0.467 168 S N 3.263 118.922 115.700 -0.068 0.000 2.555 168 S HA -0.053 4.416 4.470 -0.001 0.000 0.230 168 S C 1.446 176.024 174.600 -0.036 0.000 0.978 168 S CA 0.492 58.671 58.200 -0.036 0.000 0.934 168 S CB 0.371 63.562 63.200 -0.015 0.000 0.766 168 S HN 0.491 nan 8.310 nan 0.000 0.533 169 K N 1.138 121.507 120.400 -0.051 0.000 2.286 169 K HA 0.077 4.396 4.320 -0.001 0.000 0.203 169 K C 0.867 177.436 176.600 -0.052 0.000 1.078 169 K CA 1.113 57.374 56.287 -0.043 0.000 0.957 169 K CB -0.071 32.406 32.500 -0.039 0.000 1.018 169 K HN 0.410 nan 8.250 nan 0.000 0.484 170 D N -0.826 119.531 120.400 -0.071 0.000 2.469 170 D HA 0.081 4.721 4.640 -0.001 0.000 0.213 170 D C -0.016 176.219 176.300 -0.108 0.000 1.135 170 D CA 0.035 53.991 54.000 -0.073 0.000 0.834 170 D CB 0.561 41.327 40.800 -0.057 0.000 1.009 170 D HN -0.101 nan 8.370 nan 0.000 0.507 171 S N -0.908 114.711 115.700 -0.135 0.000 3.270 171 S HA -0.203 4.267 4.470 -0.001 0.000 0.293 171 S C 0.740 175.199 174.600 -0.236 0.000 1.278 171 S CA 1.211 59.298 58.200 -0.188 0.000 1.038 171 S CB -2.637 60.450 63.200 -0.187 0.000 1.218 171 S HN 0.856 nan 8.310 nan 0.000 0.659 172 T N -1.226 113.206 114.554 -0.203 0.000 2.810 172 T HA 0.691 5.040 4.350 -0.001 0.000 0.277 172 T C -0.160 174.241 174.700 -0.498 0.000 0.973 172 T CA -0.466 61.526 62.100 -0.179 0.000 0.949 172 T CB 0.686 69.495 68.868 -0.100 0.000 1.075 172 T HN 0.194 nan 8.240 nan 0.000 0.537 173 Y N -0.995 119.108 120.300 -0.328 0.000 2.562 173 Y HA 0.661 5.210 4.550 -0.001 0.000 0.343 173 Y C 0.455 175.905 175.900 -0.750 0.000 1.025 173 Y CA -0.814 57.006 58.100 -0.465 0.000 1.082 173 Y CB 2.665 40.831 38.460 -0.490 0.000 1.264 173 Y HN 0.789 nan 8.280 nan 0.000 0.478 174 S N 2.517 118.124 115.700 -0.154 0.000 2.627 174 S HA 0.737 5.206 4.470 -0.001 0.000 0.283 174 S C -1.462 173.276 174.600 0.230 0.000 1.127 174 S CA -0.897 57.309 58.200 0.012 0.000 0.863 174 S CB 2.194 65.399 63.200 0.010 0.000 1.121 174 S HN 0.626 nan 8.310 nan 0.000 0.479 175 M N 2.468 122.238 119.600 0.283 0.000 2.414 175 M HA 0.429 4.908 4.480 -0.001 0.000 0.287 175 M C -1.910 174.466 176.300 0.128 0.000 1.181 175 M CA -0.348 55.023 55.300 0.118 0.000 0.933 175 M CB 2.050 34.703 32.600 0.089 0.000 1.732 175 M HN 0.816 nan 8.290 nan 0.000 0.486 176 S N 2.004 117.722 115.700 0.030 0.000 2.532 176 S HA 0.709 5.179 4.470 -0.001 0.000 0.299 176 S C -1.066 173.503 174.600 -0.053 0.000 1.105 176 S CA -0.612 57.660 58.200 0.121 0.000 1.018 176 S CB 1.978 65.339 63.200 0.268 0.000 1.021 176 S HN 0.674 nan 8.310 nan 0.000 0.483 177 S N 2.243 117.948 115.700 0.009 0.000 2.552 177 S HA 0.680 5.150 4.470 -0.001 0.000 0.314 177 S C -0.844 173.887 174.600 0.218 0.000 1.099 177 S CA -0.372 57.888 58.200 0.100 0.000 1.070 177 S CB 0.933 64.259 63.200 0.210 0.000 0.998 177 S HN 0.811 nan 8.310 nan 0.000 0.474 178 T N 5.393 119.998 114.554 0.086 0.000 2.792 178 T HA 0.460 4.809 4.350 -0.001 0.000 0.280 178 T C -1.025 173.565 174.700 -0.183 0.000 0.990 178 T CA -0.453 61.638 62.100 -0.016 0.000 0.960 178 T CB 1.118 69.948 68.868 -0.064 0.000 0.939 178 T HN 0.547 nan 8.240 nan 0.000 0.439 179 L N 4.161 125.113 121.223 -0.452 0.000 2.265 179 L HA 0.575 4.914 4.340 -0.001 0.000 0.289 179 L C -0.312 176.319 176.870 -0.397 0.000 1.033 179 L CA 0.092 54.538 54.840 -0.658 0.000 0.814 179 L CB 0.766 42.005 42.059 -1.365 0.000 1.203 179 L HN 0.591 nan 8.230 nan 0.000 0.423 180 T N 6.362 120.760 114.554 -0.260 0.000 2.797 180 T HA 0.767 5.117 4.350 -0.001 0.000 0.279 180 T C -0.450 174.168 174.700 -0.136 0.000 0.991 180 T CA -0.315 61.676 62.100 -0.182 0.000 0.979 180 T CB 1.199 69.991 68.868 -0.127 0.000 0.943 180 T HN 0.412 nan 8.240 nan 0.000 0.444 181 L N 1.040 122.200 121.223 -0.104 0.000 2.170 181 L HA 0.773 5.113 4.340 -0.001 0.000 0.247 181 L C 0.730 177.590 176.870 -0.018 0.000 1.078 181 L CA -1.251 53.565 54.840 -0.040 0.000 0.936 181 L CB 0.045 42.110 42.059 0.010 0.000 1.528 181 L HN 0.645 nan 8.230 nan 0.000 0.455 182 T N -3.556 111.012 114.554 0.023 0.000 2.847 182 T HA 0.312 4.661 4.350 -0.001 0.000 0.279 182 T C 0.808 175.552 174.700 0.072 0.000 0.984 182 T CA -0.429 61.689 62.100 0.030 0.000 0.988 182 T CB 1.168 70.058 68.868 0.037 0.000 1.040 182 T HN 0.691 nan 8.240 nan 0.000 0.528 183 K N 0.184 120.621 120.400 0.062 0.000 2.026 183 K HA -0.171 4.149 4.320 -0.001 0.000 0.208 183 K C 1.538 178.230 176.600 0.153 0.000 1.048 183 K CA 1.825 58.174 56.287 0.103 0.000 0.929 183 K CB -0.378 32.160 32.500 0.064 0.000 0.713 183 K HN 0.607 nan 8.250 nan 0.000 0.439 184 D N 0.541 121.003 120.400 0.104 0.000 2.116 184 D HA -0.199 4.441 4.640 -0.001 0.000 0.193 184 D C 1.808 178.185 176.300 0.129 0.000 0.998 184 D CA 1.418 55.475 54.000 0.096 0.000 0.836 184 D CB -0.145 40.693 40.800 0.062 0.000 0.951 184 D HN 0.369 nan 8.370 nan 0.000 0.449 185 E N -0.788 119.504 120.200 0.152 0.000 2.150 185 E HA -0.179 4.170 4.350 -0.001 0.000 0.193 185 E C 1.987 178.790 176.600 0.337 0.000 0.985 185 E CA 0.635 57.166 56.400 0.218 0.000 0.814 185 E CB -0.303 29.494 29.700 0.163 0.000 0.752 185 E HN 0.442 nan 8.360 nan 0.000 0.466 186 Y N 0.660 121.065 120.300 0.175 0.000 2.200 186 Y HA -0.084 4.466 4.550 -0.001 0.000 0.290 186 Y C 1.738 177.796 175.900 0.265 0.000 1.137 186 Y CA 1.770 60.003 58.100 0.223 0.000 1.163 186 Y CB 0.144 38.651 38.460 0.078 0.000 0.988 186 Y HN 0.036 nan 8.280 nan 0.000 0.518 187 E N -0.081 120.200 120.200 0.136 0.000 2.274 187 E HA -0.101 4.248 4.350 -0.001 0.000 0.194 187 E C 2.113 178.700 176.600 -0.022 0.000 0.996 187 E CA 0.381 56.794 56.400 0.022 0.000 0.840 187 E CB -0.135 29.611 29.700 0.076 0.000 0.772 187 E HN 0.273 nan 8.360 nan 0.000 0.491 188 R N 0.019 120.521 120.500 0.004 0.000 2.193 188 R HA -0.072 4.268 4.340 -0.001 0.000 0.229 188 R C -0.087 175.975 176.300 -0.397 0.000 1.110 188 R CA 0.876 56.880 56.100 -0.160 0.000 0.988 188 R CB 0.009 30.220 30.300 -0.150 0.000 0.871 188 R HN 0.261 nan 8.270 nan 0.000 0.458 189 H N -2.464 116.549 119.070 -0.095 0.000 2.676 189 H HA 0.225 4.781 4.556 -0.001 0.000 0.352 189 H C 0.103 175.306 175.328 -0.209 0.000 1.193 189 H CA -0.660 55.287 56.048 -0.169 0.000 1.243 189 H CB 1.416 31.036 29.762 -0.238 0.000 1.751 189 H HN -0.123 nan 8.280 nan 0.000 0.567 190 N N -0.793 117.821 118.700 -0.143 0.000 2.503 190 N HA 0.022 4.762 4.740 -0.001 0.000 0.210 190 N C -0.703 174.688 175.510 -0.198 0.000 1.077 190 N CA 0.371 53.344 53.050 -0.128 0.000 0.855 190 N CB 0.758 39.189 38.487 -0.093 0.000 1.323 190 N HN 0.510 nan 8.380 nan 0.000 0.452 191 S N -0.637 114.830 115.700 -0.390 0.000 2.473 191 S HA 0.527 4.996 4.470 -0.001 0.000 0.307 191 S C -1.338 172.798 174.600 -0.773 0.000 1.094 191 S CA -0.657 57.287 58.200 -0.428 0.000 1.070 191 S CB 1.026 64.082 63.200 -0.240 0.000 1.019 191 S HN 0.135 nan 8.310 nan 0.000 0.480 192 Y N 0.927 120.947 120.300 -0.466 0.000 2.376 192 Y HA 0.618 5.168 4.550 -0.001 0.000 0.340 192 Y C 0.410 176.121 175.900 -0.315 0.000 0.965 192 Y CA -0.566 57.299 58.100 -0.392 0.000 1.078 192 Y CB 2.713 40.822 38.460 -0.585 0.000 1.193 192 Y HN 0.733 nan 8.280 nan 0.000 0.452 193 T N 2.269 116.858 114.554 0.058 0.000 2.912 193 T HA 0.351 4.701 4.350 -0.001 0.000 0.299 193 T C -1.558 173.016 174.700 -0.209 0.000 1.052 193 T CA -0.592 61.470 62.100 -0.062 0.000 0.996 193 T CB 1.419 70.238 68.868 -0.081 0.000 1.070 193 T HN 0.721 nan 8.240 nan 0.000 0.465 194 c N 3.528 121.889 118.600 -0.397 0.000 2.322 194 c HA 0.616 5.185 4.570 -0.001 0.000 0.324 194 c C -0.515 173.353 174.090 -0.369 0.000 1.249 194 c CA -0.412 55.501 56.329 -0.694 0.000 1.453 194 c CB -0.682 41.340 42.510 -0.814 0.000 2.145 194 c HN 0.942 nan 8.230 nan 0.000 0.466 195 E N 3.688 123.700 120.200 -0.312 0.000 2.176 195 E HA 0.634 4.983 4.350 -0.001 0.000 0.267 195 E C -0.682 175.819 176.600 -0.166 0.000 0.893 195 E CA -0.270 56.021 56.400 -0.182 0.000 0.761 195 E CB 1.910 31.539 29.700 -0.119 0.000 1.133 195 E HN 0.809 nan 8.360 nan 0.000 0.409 196 A N 2.719 125.460 122.820 -0.131 0.000 2.304 196 A HA 0.519 4.839 4.320 -0.001 0.000 0.314 196 A C -0.439 177.101 177.584 -0.072 0.000 1.187 196 A CA -0.609 51.357 52.037 -0.118 0.000 0.810 196 A CB 1.170 20.086 19.000 -0.140 0.000 1.183 196 A HN 0.483 nan 8.150 nan 0.000 0.487 197 T N 3.448 117.970 114.554 -0.053 0.000 2.758 197 T HA 0.523 4.872 4.350 -0.001 0.000 0.285 197 T C -0.589 174.117 174.700 0.009 0.000 0.981 197 T CA -0.037 62.050 62.100 -0.022 0.000 0.965 197 T CB 0.138 68.990 68.868 -0.027 0.000 0.927 197 T HN 0.720 nan 8.240 nan 0.000 0.448 198 H N 2.188 121.198 119.070 -0.100 0.000 2.961 198 H HA 0.329 4.885 4.556 -0.001 0.000 0.371 198 H C 0.773 176.066 175.328 -0.057 0.000 1.190 198 H CA -0.714 55.267 56.048 -0.112 0.000 1.138 198 H CB 1.782 31.443 29.762 -0.169 0.000 1.816 198 H HN 0.459 nan 8.280 nan 0.000 0.551 199 K N 0.895 120.822 120.400 -0.789 0.000 2.127 199 K HA -0.180 4.140 4.320 -0.001 0.000 0.212 199 K C 1.339 177.819 176.600 -0.199 0.000 1.050 199 K CA 2.492 58.489 56.287 -0.483 0.000 0.929 199 K CB -0.445 31.705 32.500 -0.582 0.000 0.715 199 K HN 0.737 nan 8.250 nan 0.000 0.457 200 T N -1.976 112.555 114.554 -0.038 0.000 3.155 200 T HA 0.004 4.354 4.350 -0.001 0.000 0.264 200 T C 0.694 175.442 174.700 0.080 0.000 1.160 200 T CA 0.506 62.679 62.100 0.121 0.000 1.075 200 T CB -0.080 68.952 68.868 0.274 0.000 0.921 200 T HN 0.153 nan 8.240 nan 0.000 0.533 201 S N -1.045 114.680 115.700 0.041 0.000 2.608 201 S HA 0.364 4.833 4.470 -0.001 0.000 0.285 201 S C 0.624 175.228 174.600 0.005 0.000 1.108 201 S CA -0.124 58.091 58.200 0.025 0.000 0.858 201 S CB 0.916 64.136 63.200 0.034 0.000 1.077 201 S HN 0.239 nan 8.310 nan 0.000 0.450 202 T N 1.453 116.007 114.554 -0.000 0.000 2.978 202 T HA 0.122 4.472 4.350 -0.001 0.000 0.262 202 T C 0.898 175.594 174.700 -0.007 0.000 1.063 202 T CA 0.823 62.918 62.100 -0.008 0.000 1.140 202 T CB -0.492 68.371 68.868 -0.008 0.000 0.886 202 T HN 0.869 nan 8.240 nan 0.000 0.470 203 S N 3.787 119.485 115.700 -0.003 0.000 2.448 203 S HA 0.376 4.845 4.470 -0.001 0.000 0.279 203 S C -2.401 172.195 174.600 -0.007 0.000 1.195 203 S CA -1.499 56.697 58.200 -0.006 0.000 1.051 203 S CB 0.379 63.577 63.200 -0.004 0.000 0.948 203 S HN 0.243 nan 8.310 nan 0.000 0.493 204 P HA 0.232 nan 4.420 nan 0.000 0.270 204 P C -0.513 176.770 177.300 -0.028 0.000 1.223 204 P CA -0.477 62.609 63.100 -0.024 0.000 0.785 204 P CB 0.602 32.281 31.700 -0.036 0.000 0.923 205 I N 1.277 121.826 120.570 -0.036 0.000 2.325 205 I HA 0.150 4.319 4.170 -0.001 0.000 0.291 205 I C 0.163 176.243 176.117 -0.061 0.000 1.019 205 I CA -0.706 60.572 61.300 -0.038 0.000 1.302 205 I CB 1.141 39.122 38.000 -0.031 0.000 1.401 205 I HN -0.000 nan 8.210 nan 0.000 0.485 206 V N 7.331 127.211 119.914 -0.056 0.000 2.435 206 V HA 0.476 4.596 4.120 -0.001 0.000 0.290 206 V C 0.004 176.058 176.094 -0.067 0.000 1.030 206 V CA -0.764 61.492 62.300 -0.073 0.000 0.881 206 V CB 1.646 33.433 31.823 -0.060 0.000 0.983 206 V HN 0.552 nan 8.190 nan 0.000 0.445 207 K N 3.001 123.347 120.400 -0.090 0.000 2.427 207 K HA 0.789 5.108 4.320 -0.001 0.000 0.252 207 K C -0.772 175.794 176.600 -0.057 0.000 0.931 207 K CA -0.368 55.880 56.287 -0.065 0.000 0.793 207 K CB 2.377 34.831 32.500 -0.077 0.000 1.211 207 K HN 0.925 nan 8.250 nan 0.000 0.426 208 S N 0.878 116.574 115.700 -0.006 0.000 2.625 208 S HA 0.819 5.289 4.470 -0.001 0.000 0.271 208 S C -0.986 173.669 174.600 0.092 0.000 1.161 208 S CA -1.031 57.160 58.200 -0.016 0.000 0.820 208 S CB 1.265 64.415 63.200 -0.083 0.000 1.137 208 S HN 0.494 nan 8.310 nan 0.000 0.470 209 F N -0.932 119.074 119.950 0.093 0.000 2.645 209 F HA 0.753 5.280 4.527 -0.001 0.000 0.310 209 F C -1.262 174.620 175.800 0.135 0.000 1.102 209 F CA -0.887 57.170 58.000 0.095 0.000 0.952 209 F CB 1.462 40.519 39.000 0.094 0.000 1.326 209 F HN 0.694 nan 8.300 nan 0.000 0.456 210 N N 1.809 120.636 118.700 0.210 0.000 2.346 210 N HA 0.335 5.075 4.740 -0.001 0.000 0.289 210 N C 0.091 175.755 175.510 0.257 0.000 1.027 210 N CA -0.553 52.570 53.050 0.122 0.000 0.864 210 N CB 2.280 40.795 38.487 0.048 0.000 1.370 210 N HN 0.888 nan 8.380 nan 0.000 0.481 211 R N 1.931 122.585 120.500 0.256 0.000 2.241 211 R HA -0.041 4.299 4.340 -0.001 0.000 0.224 211 R C 1.522 177.907 176.300 0.142 0.000 1.101 211 R CA 0.879 57.127 56.100 0.246 0.000 0.995 211 R CB 0.029 30.449 30.300 0.201 0.000 0.870 211 R HN 0.624 nan 8.270 nan 0.000 0.463 212 N N 0.608 119.367 118.700 0.098 0.000 2.250 212 N HA -0.103 4.637 4.740 -0.001 0.000 0.181 212 N C 0.568 176.120 175.510 0.069 0.000 1.017 212 N CA 0.541 53.629 53.050 0.064 0.000 0.866 212 N CB 0.375 38.884 38.487 0.037 0.000 0.985 212 N HN 0.305 nan 8.380 nan 0.000 0.429 213 E N 0.002 120.253 120.200 0.085 0.000 4.428 213 E HA 0.038 4.387 4.350 -0.001 0.000 0.575 213 E C -0.086 176.561 176.600 0.079 0.000 0.701 213 E CA 0.049 56.495 56.400 0.077 0.000 3.828 213 E CB 0.249 30.002 29.700 0.088 0.000 2.242 213 E HN 0.143 nan 8.360 nan 0.000 0.355 214 C N 0.000 119.347 119.300 0.078 0.000 2.653 214 C HA 0.000 4.460 4.460 -0.001 0.000 0.325 214 C CA 0.000 59.055 59.018 0.061 0.000 1.963 214 C CB 0.000 27.766 27.740 0.044 0.000 2.134 214 C HN 0.000 nan 8.230 nan 0.000 0.568