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 1a81_1_A DATA FIRST_RESID 9 DATA SEQUENCE SANHLPFFFG NITREEAEDY LVQGGMSDGL YLLRQSRNYL GGFALSVAHG DATA SEQUENCE RKAHHYTIER ELNGTYAIAG GRTHASPADL CHYHSQESDG LVCLLKKPFN DATA SEQUENCE RPQGVQPKTG PFEDLKENLI REYVKQTWNL QGQALEQAII SQKPQLEKLI DATA SEQUENCE ATTAHEKMPW FHGKISREES EQIVLIGSKT NGKFLIRARD NNGSYALCLL DATA SEQUENCE HEGKVLHYRI DKDKTGKLSI PEGKKFDTLW QLVEHYSYKA DGLLRVLTVP DATA SEQUENCE CQKI 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 9 S HA 0.000 nan 4.470 nan 0.000 0.327 9 S C 0.000 174.671 174.600 0.119 0.000 1.055 9 S CA 0.000 58.279 58.200 0.132 0.000 1.107 9 S CB 0.000 63.247 63.200 0.079 0.000 0.593 10 A N 1.418 124.240 122.820 0.003 0.000 2.142 10 A HA 0.100 4.420 4.320 -0.000 0.000 0.208 10 A C 1.400 179.105 177.584 0.201 0.000 1.344 10 A CA 0.916 52.839 52.037 -0.189 0.000 1.045 10 A CB -1.134 17.228 19.000 -1.064 0.000 0.784 10 A HN 0.839 nan 8.150 nan 0.000 0.509 11 N N 0.052 118.973 118.700 0.368 0.000 2.166 11 N HA -0.204 4.536 4.740 -0.000 0.000 0.186 11 N C 1.613 177.357 175.510 0.390 0.000 1.019 11 N CA 1.567 54.859 53.050 0.404 0.000 0.856 11 N CB -0.260 38.335 38.487 0.179 0.000 0.993 11 N HN 0.819 nan 8.380 nan 0.000 0.426 12 H N 1.399 120.516 119.070 0.077 0.000 2.253 12 H HA -0.049 4.507 4.556 -0.000 0.000 0.296 12 H C 0.481 175.847 175.328 0.063 0.000 1.074 12 H CA 0.347 56.434 56.048 0.063 0.000 1.263 12 H CB -1.406 28.380 29.762 0.040 0.000 1.363 12 H HN 0.071 nan 8.280 nan 0.000 0.489 13 L N 3.942 125.164 121.223 -0.001 0.000 2.908 13 L HA -0.077 4.263 4.340 -0.000 0.000 0.288 13 L C -1.193 175.639 176.870 -0.062 0.000 1.067 13 L CA -0.479 54.253 54.840 -0.179 0.000 1.021 13 L CB -0.703 40.965 42.059 -0.652 0.000 1.453 13 L HN 0.280 nan 8.230 nan 0.000 0.448 14 P HA -0.203 nan 4.420 nan 0.000 0.227 14 P C 0.587 178.086 177.300 0.332 0.000 1.145 14 P CA 1.426 64.697 63.100 0.285 0.000 0.769 14 P CB -0.103 31.779 31.700 0.304 0.000 0.769 15 F N -3.758 116.197 119.950 0.009 0.000 2.764 15 F HA 0.468 4.995 4.527 -0.000 0.000 0.310 15 F C -0.233 175.355 175.800 -0.354 0.000 1.124 15 F CA -2.437 55.440 58.000 -0.206 0.000 1.252 15 F CB -0.810 38.058 39.000 -0.220 0.000 1.010 15 F HN -0.306 nan 8.300 nan 0.000 0.518 16 F N 2.615 122.176 119.950 -0.649 0.000 2.388 16 F HA 0.619 5.145 4.527 -0.000 0.000 0.358 16 F C -1.441 174.360 175.800 0.001 0.000 1.122 16 F CA -2.529 55.183 58.000 -0.481 0.000 1.056 16 F CB 0.685 39.452 39.000 -0.389 0.000 1.155 16 F HN -0.084 nan 8.300 nan 0.000 0.461 17 F N 6.194 125.738 119.950 -0.678 0.000 2.387 17 F HA 0.427 4.954 4.527 -0.000 0.000 0.332 17 F C 1.234 176.552 175.800 -0.804 0.000 1.174 17 F CA -1.091 56.474 58.000 -0.726 0.000 1.257 17 F CB -0.215 38.471 39.000 -0.523 0.000 1.569 17 F HN 0.749 nan 8.300 nan 0.000 0.554 18 G N 1.819 109.988 108.800 -1.051 0.000 2.683 18 G HA2 -0.384 3.576 3.960 -0.000 0.000 0.975 18 G HA3 -0.384 3.576 3.960 -0.000 0.000 0.975 18 G C 0.611 175.432 174.900 -0.132 0.000 1.210 18 G CA 0.120 44.910 45.100 -0.517 0.000 0.846 18 G HN 0.497 nan 8.290 nan 0.000 0.739 19 N N 0.587 119.252 118.700 -0.057 0.000 2.439 19 N HA 0.361 5.101 4.740 -0.000 0.000 0.243 19 N C -0.847 174.636 175.510 -0.046 0.000 1.088 19 N CA -0.082 52.960 53.050 -0.013 0.000 0.940 19 N CB 0.083 38.573 38.487 0.004 0.000 1.180 19 N HN 0.297 nan 8.380 nan 0.000 0.505 20 I N 0.756 121.311 120.570 -0.026 0.000 2.740 20 I HA 0.203 4.373 4.170 -0.000 0.000 0.303 20 I C 0.905 176.984 176.117 -0.064 0.000 1.044 20 I CA -0.591 60.697 61.300 -0.020 0.000 1.064 20 I CB 2.001 40.032 38.000 0.051 0.000 1.249 20 I HN 0.279 nan 8.210 nan 0.000 0.433 21 T N 3.324 117.809 114.554 -0.116 0.000 2.828 21 T HA 0.206 4.556 4.350 -0.000 0.000 0.290 21 T C 1.428 176.067 174.700 -0.102 0.000 1.019 21 T CA -0.029 61.926 62.100 -0.242 0.000 1.031 21 T CB 0.684 69.270 68.868 -0.470 0.000 1.001 21 T HN 0.708 nan 8.240 nan 0.000 0.531 22 R N 1.444 121.856 120.500 -0.146 0.000 2.094 22 R HA -0.175 4.165 4.340 -0.000 0.000 0.239 22 R C 1.945 178.224 176.300 -0.034 0.000 1.137 22 R CA 2.464 58.470 56.100 -0.156 0.000 0.943 22 R CB -0.564 29.555 30.300 -0.302 0.000 0.850 22 R HN 0.821 nan 8.270 nan 0.000 0.433 23 E N 0.685 120.883 120.200 -0.004 0.000 2.038 23 E HA -0.200 4.150 4.350 -0.000 0.000 0.195 23 E C 1.980 178.644 176.600 0.107 0.000 1.000 23 E CA 2.051 58.493 56.400 0.069 0.000 0.803 23 E CB -0.136 29.627 29.700 0.104 0.000 0.750 23 E HN 0.505 nan 8.360 nan 0.000 0.448 24 E N 0.112 120.379 120.200 0.113 0.000 2.187 24 E HA -0.291 4.059 4.350 -0.000 0.000 0.199 24 E C 1.938 178.706 176.600 0.281 0.000 1.004 24 E CA 1.004 57.495 56.400 0.152 0.000 0.813 24 E CB -0.190 29.603 29.700 0.156 0.000 0.736 24 E HN 0.315 nan 8.360 nan 0.000 0.468 25 A N 1.385 124.353 122.820 0.247 0.000 1.832 25 A HA -0.230 4.090 4.320 -0.000 0.000 0.214 25 A C 1.945 179.692 177.584 0.271 0.000 1.200 25 A CA 1.367 53.570 52.037 0.278 0.000 0.610 25 A CB -0.518 18.601 19.000 0.199 0.000 0.842 25 A HN 0.145 nan 8.150 nan 0.000 0.444 26 E N -0.177 120.160 120.200 0.229 0.000 2.169 26 E HA -0.264 4.086 4.350 -0.000 0.000 0.202 26 E C 1.514 178.217 176.600 0.171 0.000 1.016 26 E CA 1.449 57.965 56.400 0.195 0.000 0.817 26 E CB -0.265 29.535 29.700 0.166 0.000 0.736 26 E HN 0.558 nan 8.360 nan 0.000 0.462 27 D N -0.148 120.350 120.400 0.163 0.000 2.077 27 D HA -0.159 4.481 4.640 -0.000 0.000 0.193 27 D C 1.833 178.241 176.300 0.180 0.000 0.989 27 D CA 1.169 55.234 54.000 0.109 0.000 0.831 27 D CB -0.620 40.187 40.800 0.011 0.000 0.979 27 D HN 0.258 nan 8.370 nan 0.000 0.449 28 Y N 1.145 121.511 120.300 0.110 0.000 2.193 28 Y HA -0.160 4.390 4.550 -0.000 0.000 0.285 28 Y C 2.550 178.690 175.900 0.400 0.000 1.166 28 Y CA 0.682 58.873 58.100 0.152 0.000 1.181 28 Y CB -0.347 38.036 38.460 -0.127 0.000 0.976 28 Y HN -0.011 nan 8.280 nan 0.000 0.520 29 L N -0.780 120.699 121.223 0.427 0.000 2.046 29 L HA -0.195 4.145 4.340 -0.000 0.000 0.208 29 L C 2.530 179.569 176.870 0.280 0.000 1.077 29 L CA 1.591 56.656 54.840 0.375 0.000 0.747 29 L CB -0.807 41.386 42.059 0.222 0.000 0.896 29 L HN 0.314 nan 8.230 nan 0.000 0.432 30 V N -0.592 119.447 119.914 0.210 0.000 2.446 30 V HA -0.222 3.898 4.120 -0.000 0.000 0.244 30 V C 2.280 178.459 176.094 0.141 0.000 1.039 30 V CA 1.422 63.802 62.300 0.134 0.000 1.045 30 V CB -0.603 31.273 31.823 0.088 0.000 0.681 30 V HN 0.649 nan 8.190 nan 0.000 0.459 31 Q N 1.588 121.499 119.800 0.186 0.000 2.443 31 Q HA 0.028 4.368 4.340 -0.000 0.000 0.213 31 Q C 1.872 177.995 176.000 0.204 0.000 0.982 31 Q CA 2.334 58.238 55.803 0.170 0.000 0.894 31 Q CB -0.940 27.891 28.738 0.155 0.000 0.947 31 Q HN 0.614 nan 8.270 nan 0.000 0.480 32 G N -1.380 107.588 108.800 0.279 0.000 2.796 32 G HA2 0.393 4.353 3.960 -0.000 0.000 0.210 32 G HA3 0.393 4.353 3.960 -0.000 0.000 0.210 32 G C 0.926 175.760 174.900 -0.110 0.000 1.146 32 G CA 0.178 45.232 45.100 -0.077 0.000 0.779 32 G HN 0.706 nan 8.290 nan 0.000 0.535 33 G N -1.163 107.643 108.800 0.011 0.000 3.465 33 G HA2 -0.076 3.884 3.960 -0.000 0.000 0.196 33 G HA3 -0.076 3.884 3.960 -0.000 0.000 0.196 33 G C 0.639 175.552 174.900 0.022 0.000 1.170 33 G CA 0.345 45.439 45.100 -0.010 0.000 0.887 33 G HN 0.988 nan 8.290 nan 0.000 0.444 34 M N 0.923 120.553 119.600 0.051 0.000 2.965 34 M HA -0.137 4.343 4.480 -0.000 0.000 0.213 34 M C 0.693 177.011 176.300 0.030 0.000 0.564 34 M CA 1.398 56.732 55.300 0.057 0.000 0.784 34 M CB -2.167 30.462 32.600 0.049 0.000 2.816 34 M HN 1.899 nan 8.290 nan 0.000 0.409 35 S N 0.494 116.203 115.700 0.016 0.000 2.537 35 S HA 0.358 4.828 4.470 -0.000 0.000 0.286 35 S C 0.125 174.732 174.600 0.011 0.000 1.299 35 S CA -0.298 57.900 58.200 -0.002 0.000 1.067 35 S CB 0.500 63.692 63.200 -0.013 0.000 0.864 35 S HN 0.395 nan 8.310 nan 0.000 0.494 36 D N 2.773 123.154 120.400 -0.031 0.000 2.533 36 D HA 0.365 5.005 4.640 -0.000 0.000 0.236 36 D C 1.474 177.808 176.300 0.057 0.000 1.137 36 D CA 1.890 55.862 54.000 -0.046 0.000 0.867 36 D CB 0.096 40.768 40.800 -0.214 0.000 1.170 36 D HN 1.048 nan 8.370 nan 0.000 0.474 37 G N 1.675 110.565 108.800 0.151 0.000 2.176 37 G HA2 -0.242 3.718 3.960 -0.000 0.000 0.232 37 G HA3 -0.242 3.718 3.960 -0.000 0.000 0.232 37 G C 0.251 175.284 174.900 0.222 0.000 0.986 37 G CA -0.275 44.932 45.100 0.178 0.000 0.643 37 G HN 0.510 nan 8.290 nan 0.000 0.522 38 L N 1.237 122.561 121.223 0.168 0.000 2.349 38 L HA 0.667 5.007 4.340 -0.000 0.000 0.275 38 L C 0.453 177.457 176.870 0.223 0.000 1.115 38 L CA -0.863 54.053 54.840 0.125 0.000 0.820 38 L CB 0.617 42.725 42.059 0.081 0.000 1.135 38 L HN 0.424 nan 8.230 nan 0.000 0.445 39 Y N 3.898 124.252 120.300 0.090 0.000 2.625 39 Y HA 0.722 5.272 4.550 -0.000 0.000 0.338 39 Y C -1.405 174.556 175.900 0.101 0.000 1.123 39 Y CA -1.603 56.550 58.100 0.088 0.000 1.046 39 Y CB 1.206 39.703 38.460 0.062 0.000 1.299 39 Y HN 0.441 nan 8.280 nan 0.000 0.464 40 L N 1.046 122.372 121.223 0.170 0.000 2.469 40 L HA 0.773 5.113 4.340 -0.000 0.000 0.256 40 L C -2.209 174.696 176.870 0.057 0.000 1.006 40 L CA -1.176 53.651 54.840 -0.021 0.000 0.832 40 L CB 2.531 44.352 42.059 -0.397 0.000 1.421 40 L HN 0.884 nan 8.230 nan 0.000 0.410 41 L N 2.622 123.794 121.223 -0.085 0.000 2.349 41 L HA 0.700 5.040 4.340 -0.000 0.000 0.278 41 L C -0.797 176.148 176.870 0.125 0.000 0.996 41 L CA -0.407 54.427 54.840 -0.010 0.000 0.825 41 L CB 1.536 43.512 42.059 -0.138 0.000 1.243 41 L HN 1.071 nan 8.230 nan 0.000 0.412 42 R N 2.850 123.491 120.500 0.235 0.000 2.912 42 R HA 0.493 4.833 4.340 -0.000 0.000 0.262 42 R C -0.947 175.658 176.300 0.507 0.000 1.057 42 R CA -0.902 55.417 56.100 0.365 0.000 0.981 42 R CB 1.827 32.217 30.300 0.149 0.000 1.201 42 R HN 0.599 nan 8.270 nan 0.000 0.484 43 Q N 1.417 121.512 119.800 0.493 0.000 2.327 43 Q HA 0.160 4.500 4.340 -0.000 0.000 0.254 43 Q C -0.649 175.407 176.000 0.094 0.000 0.952 43 Q CA -0.357 55.611 55.803 0.275 0.000 0.884 43 Q CB 1.352 30.237 28.738 0.244 0.000 1.224 43 Q HN 0.607 nan 8.270 nan 0.000 0.422 44 S N 2.315 118.007 115.700 -0.014 0.000 2.580 44 S HA 0.224 4.694 4.470 -0.000 0.000 0.274 44 S C 0.384 174.992 174.600 0.013 0.000 1.329 44 S CA -0.348 57.850 58.200 -0.003 0.000 1.036 44 S CB 0.660 63.854 63.200 -0.009 0.000 0.919 44 S HN 0.813 nan 8.310 nan 0.000 0.515 45 R N 1.502 121.999 120.500 -0.005 0.000 2.397 45 R HA 0.240 4.580 4.340 -0.000 0.000 0.241 45 R C 0.335 176.624 176.300 -0.019 0.000 0.914 45 R CA 0.091 56.197 56.100 0.010 0.000 1.071 45 R CB 0.122 30.407 30.300 -0.025 0.000 1.116 45 R HN 0.769 nan 8.270 nan 0.000 0.524 46 N N -1.140 117.529 118.700 -0.052 0.000 2.142 46 N HA -0.000 4.740 4.740 -0.000 0.000 0.233 46 N C -0.987 174.469 175.510 -0.090 0.000 1.335 46 N CA -0.143 52.803 53.050 -0.174 0.000 0.837 46 N CB 0.596 38.786 38.487 -0.494 0.000 1.238 46 N HN -0.016 nan 8.380 nan 0.000 0.501 47 Y N 1.310 121.536 120.300 -0.122 0.000 2.354 47 Y HA 0.375 4.925 4.550 -0.000 0.000 0.330 47 Y C 0.076 175.914 175.900 -0.104 0.000 1.011 47 Y CA -0.865 57.170 58.100 -0.107 0.000 1.099 47 Y CB 1.428 39.829 38.460 -0.098 0.000 1.179 47 Y HN -0.125 nan 8.280 nan 0.000 0.442 48 L N 2.610 123.813 121.223 -0.034 0.000 2.529 48 L HA 0.013 4.353 4.340 -0.000 0.000 0.287 48 L C 1.551 178.390 176.870 -0.052 0.000 1.241 48 L CA 1.623 56.420 54.840 -0.070 0.000 0.857 48 L CB -0.185 41.795 42.059 -0.132 0.000 1.113 48 L HN 1.038 nan 8.230 nan 0.000 0.504 49 G N 2.896 111.646 108.800 -0.084 0.000 2.327 49 G HA2 -0.287 3.673 3.960 -0.000 0.000 0.297 49 G HA3 -0.287 3.673 3.960 -0.000 0.000 0.297 49 G C 0.719 175.494 174.900 -0.208 0.000 0.994 49 G CA 0.749 45.774 45.100 -0.124 0.000 0.735 49 G HN 1.041 nan 8.290 nan 0.000 0.518 50 G N -1.618 107.059 108.800 -0.205 0.000 2.557 50 G HA2 0.762 4.722 3.960 -0.000 0.000 0.302 50 G HA3 0.762 4.722 3.960 -0.000 0.000 0.302 50 G C -0.568 174.025 174.900 -0.512 0.000 1.311 50 G CA -1.009 44.001 45.100 -0.149 0.000 1.030 50 G HN 0.240 nan 8.290 nan 0.000 0.509 51 F N -1.454 118.506 119.950 0.016 0.000 2.706 51 F HA 0.791 5.318 4.527 -0.000 0.000 0.328 51 F C 0.332 176.111 175.800 -0.035 0.000 1.123 51 F CA -0.962 57.029 58.000 -0.014 0.000 0.978 51 F CB 1.814 40.756 39.000 -0.096 0.000 1.404 51 F HN 0.679 nan 8.300 nan 0.000 0.497 52 A N 1.187 124.150 122.820 0.239 0.000 2.449 52 A HA 0.718 5.038 4.320 -0.000 0.000 0.302 52 A C -2.151 175.516 177.584 0.139 0.000 1.048 52 A CA -0.648 51.467 52.037 0.131 0.000 0.708 52 A CB 1.856 20.907 19.000 0.085 0.000 1.274 52 A HN 0.755 nan 8.150 nan 0.000 0.410 53 L N 2.021 123.321 121.223 0.129 0.000 2.287 53 L HA 0.670 5.010 4.340 -0.000 0.000 0.287 53 L C -0.775 176.195 176.870 0.167 0.000 1.022 53 L CA -0.034 54.885 54.840 0.131 0.000 0.814 53 L CB 1.330 43.433 42.059 0.073 0.000 1.217 53 L HN 0.636 nan 8.230 nan 0.000 0.420 54 S N 4.510 120.302 115.700 0.153 0.000 2.478 54 S HA 0.674 5.144 4.470 -0.000 0.000 0.312 54 S C -0.621 174.058 174.600 0.132 0.000 1.094 54 S CA -0.521 57.724 58.200 0.074 0.000 1.081 54 S CB 1.652 64.919 63.200 0.112 0.000 1.007 54 S HN 0.560 nan 8.310 nan 0.000 0.475 55 V N 1.186 121.166 119.914 0.110 0.000 2.686 55 V HA 0.965 5.085 4.120 -0.000 0.000 0.306 55 V C -0.304 175.919 176.094 0.213 0.000 1.065 55 V CA -1.120 61.311 62.300 0.218 0.000 0.894 55 V CB 1.232 33.210 31.823 0.258 0.000 1.004 55 V HN 0.886 nan 8.190 nan 0.000 0.424 56 A N 3.735 126.678 122.820 0.205 0.000 2.366 56 A HA 0.785 5.105 4.320 -0.000 0.000 0.272 56 A C -0.381 177.381 177.584 0.297 0.000 1.135 56 A CA -0.063 52.080 52.037 0.177 0.000 0.804 56 A CB -0.077 18.995 19.000 0.120 0.000 1.064 56 A HN 1.709 nan 8.150 nan 0.000 0.499 57 H N 0.420 119.647 119.070 0.263 0.000 3.240 57 H HA 0.456 5.012 4.556 -0.000 0.000 0.329 57 H C 0.305 175.783 175.328 0.250 0.000 1.024 57 H CA 0.630 56.837 56.048 0.264 0.000 1.487 57 H CB 0.829 30.714 29.762 0.205 0.000 1.909 57 H HN 1.636 nan 8.280 nan 0.000 0.465 58 G N 4.335 113.061 108.800 -0.123 0.000 2.291 58 G HA2 -0.317 3.643 3.960 -0.000 0.000 0.271 58 G HA3 -0.317 3.643 3.960 -0.000 0.000 0.271 58 G C 0.547 175.482 174.900 0.058 0.000 1.099 58 G CA 0.476 45.573 45.100 -0.005 0.000 0.919 58 G HN 1.112 nan 8.290 nan 0.000 0.496 59 R N -2.656 117.858 120.500 0.023 0.000 4.024 59 R HA -0.263 4.077 4.340 -0.000 0.000 0.372 59 R C 0.738 177.057 176.300 0.031 0.000 1.192 59 R CA 2.188 58.305 56.100 0.027 0.000 1.183 59 R CB -1.611 28.701 30.300 0.020 0.000 1.672 59 R HN 0.618 nan 8.270 nan 0.000 0.571 60 K N 0.587 121.018 120.400 0.051 0.000 2.185 60 K HA 0.792 5.112 4.320 -0.000 0.000 0.240 60 K C -0.381 176.073 176.600 -0.243 0.000 0.983 60 K CA -0.310 55.952 56.287 -0.042 0.000 0.873 60 K CB 1.975 34.488 32.500 0.022 0.000 1.118 60 K HN 0.169 nan 8.250 nan 0.000 0.441 61 A N 1.604 124.164 122.820 -0.433 0.000 2.340 61 A HA 0.542 4.862 4.320 -0.000 0.000 0.331 61 A C -1.163 175.789 177.584 -1.052 0.000 1.140 61 A CA -0.720 50.964 52.037 -0.589 0.000 0.801 61 A CB 0.691 19.523 19.000 -0.280 0.000 1.234 61 A HN 0.711 nan 8.150 nan 0.000 0.469 62 H N 1.704 120.615 119.070 -0.265 0.000 2.589 62 H HA 0.388 4.944 4.556 -0.000 0.000 0.351 62 H C -1.182 173.829 175.328 -0.530 0.000 1.074 62 H CA -0.452 55.416 56.048 -0.301 0.000 1.203 62 H CB 1.264 30.986 29.762 -0.067 0.000 1.558 62 H HN 0.705 nan 8.280 nan 0.000 0.522 63 H N 2.925 121.881 119.070 -0.191 0.000 2.481 63 H HA 0.210 4.766 4.556 -0.000 0.000 0.333 63 H C -0.792 174.255 175.328 -0.469 0.000 1.066 63 H CA -0.288 55.637 56.048 -0.204 0.000 1.209 63 H CB 1.213 30.887 29.762 -0.147 0.000 1.445 63 H HN 0.546 nan 8.280 nan 0.000 0.488 64 Y N 0.806 121.135 120.300 0.049 0.000 2.364 64 Y HA 0.156 4.706 4.550 -0.000 0.000 0.340 64 Y C 0.787 176.651 175.900 -0.060 0.000 0.975 64 Y CA -0.582 57.499 58.100 -0.032 0.000 1.089 64 Y CB 2.203 40.607 38.460 -0.093 0.000 1.192 64 Y HN 0.469 nan 8.280 nan 0.000 0.454 65 T N 4.822 119.362 114.554 -0.023 0.000 2.758 65 T HA 0.552 4.902 4.350 -0.000 0.000 0.285 65 T C -0.543 174.087 174.700 -0.116 0.000 0.981 65 T CA -0.477 61.556 62.100 -0.112 0.000 0.965 65 T CB -0.157 68.521 68.868 -0.317 0.000 0.927 65 T HN 0.515 nan 8.240 nan 0.000 0.448 66 I N 5.462 126.009 120.570 -0.039 0.000 2.301 66 I HA 0.277 4.447 4.170 -0.000 0.000 0.292 66 I C 0.821 176.963 176.117 0.043 0.000 1.046 66 I CA -0.369 60.928 61.300 -0.004 0.000 1.282 66 I CB 0.746 38.775 38.000 0.049 0.000 1.409 66 I HN 0.668 nan 8.210 nan 0.000 0.484 67 E N 5.746 125.934 120.200 -0.021 0.000 2.280 67 E HA 0.420 4.770 4.350 -0.000 0.000 0.261 67 E C -0.314 176.317 176.600 0.051 0.000 1.088 67 E CA -1.014 55.387 56.400 0.001 0.000 0.915 67 E CB 1.069 30.748 29.700 -0.034 0.000 1.141 67 E HN 0.408 nan 8.360 nan 0.000 0.433 68 R N 1.127 121.610 120.500 -0.028 0.000 2.239 68 R HA 0.180 4.519 4.340 -0.000 0.000 0.332 68 R C -0.485 175.680 176.300 -0.225 0.000 0.988 68 R CA -0.580 55.342 56.100 -0.297 0.000 0.859 68 R CB 0.639 30.671 30.300 -0.446 0.000 1.148 68 R HN 0.163 nan 8.270 nan 0.000 0.482 69 E N 3.444 123.518 120.200 -0.211 0.000 2.436 69 E HA -0.058 4.292 4.350 -0.000 0.000 0.262 69 E C 0.857 177.371 176.600 -0.143 0.000 1.063 69 E CA -0.093 56.231 56.400 -0.126 0.000 0.944 69 E CB 0.310 29.958 29.700 -0.087 0.000 0.950 69 E HN 0.563 nan 8.360 nan 0.000 0.444 70 L N 1.813 122.984 121.223 -0.087 0.000 2.079 70 L HA -0.257 4.083 4.340 -0.000 0.000 0.210 70 L C 1.678 178.505 176.870 -0.073 0.000 1.081 70 L CA 1.681 56.476 54.840 -0.075 0.000 0.752 70 L CB -1.327 40.704 42.059 -0.048 0.000 0.896 70 L HN 0.509 nan 8.230 nan 0.000 0.433 71 N N 0.096 118.757 118.700 -0.064 0.000 2.519 71 N HA -0.102 4.638 4.740 -0.000 0.000 0.186 71 N C 1.467 176.942 175.510 -0.058 0.000 1.062 71 N CA 1.089 54.111 53.050 -0.046 0.000 0.910 71 N CB -0.070 38.399 38.487 -0.030 0.000 0.958 71 N HN 0.525 nan 8.380 nan 0.000 0.445 72 G N 0.533 109.262 108.800 -0.119 0.000 2.179 72 G HA2 -0.263 3.697 3.960 -0.000 0.000 0.220 72 G HA3 -0.263 3.697 3.960 -0.000 0.000 0.220 72 G C 0.184 174.946 174.900 -0.230 0.000 0.990 72 G CA 0.401 45.408 45.100 -0.156 0.000 0.646 72 G HN 0.719 nan 8.290 nan 0.000 0.517 73 T N -1.390 113.050 114.554 -0.191 0.000 2.943 73 T HA 0.761 5.111 4.350 -0.000 0.000 0.284 73 T C -0.057 174.500 174.700 -0.239 0.000 1.015 73 T CA -0.753 61.317 62.100 -0.051 0.000 1.042 73 T CB 2.032 70.931 68.868 0.052 0.000 1.055 73 T HN 0.380 nan 8.240 nan 0.000 0.500 74 Y N -0.050 120.262 120.300 0.020 0.000 2.534 74 Y HA 0.766 5.316 4.550 -0.000 0.000 0.329 74 Y C 0.437 176.313 175.900 -0.039 0.000 1.154 74 Y CA -1.224 56.872 58.100 -0.008 0.000 1.192 74 Y CB 1.671 40.113 38.460 -0.030 0.000 1.275 74 Y HN 1.169 nan 8.280 nan 0.000 0.491 75 A N 1.328 124.188 122.820 0.067 0.000 2.547 75 A HA 0.531 4.851 4.320 -0.000 0.000 0.300 75 A C -1.513 176.032 177.584 -0.064 0.000 1.061 75 A CA -0.655 51.366 52.037 -0.026 0.000 0.808 75 A CB 0.239 19.266 19.000 0.045 0.000 1.304 75 A HN 0.540 nan 8.150 nan 0.000 0.393 76 I N 1.922 122.413 120.570 -0.131 0.000 2.892 76 I HA 0.338 4.508 4.170 -0.000 0.000 0.287 76 I C 1.350 177.441 176.117 -0.043 0.000 1.205 76 I CA 1.061 62.305 61.300 -0.092 0.000 1.409 76 I CB 1.022 38.959 38.000 -0.106 0.000 1.367 76 I HN 0.899 nan 8.210 nan 0.000 0.597 77 A N 4.411 127.210 122.820 -0.035 0.000 2.511 77 A HA 0.451 4.771 4.320 -0.000 0.000 0.242 77 A C 1.304 178.892 177.584 0.007 0.000 1.069 77 A CA 0.404 52.434 52.037 -0.011 0.000 0.763 77 A CB -0.636 18.358 19.000 -0.010 0.000 1.001 77 A HN 1.422 nan 8.150 nan 0.000 0.498 78 G N 1.306 110.114 108.800 0.013 0.000 2.225 78 G HA2 -0.025 3.935 3.960 -0.000 0.000 0.254 78 G HA3 -0.025 3.935 3.960 -0.000 0.000 0.254 78 G C 0.916 175.832 174.900 0.027 0.000 0.988 78 G CA 0.566 45.678 45.100 0.020 0.000 0.625 78 G HN 1.924 nan 8.290 nan 0.000 0.527 79 G N -0.608 108.211 108.800 0.032 0.000 2.531 79 G HA2 0.611 4.571 3.960 -0.000 0.000 0.313 79 G HA3 0.611 4.571 3.960 -0.000 0.000 0.313 79 G C 0.234 175.175 174.900 0.068 0.000 1.238 79 G CA 0.131 45.268 45.100 0.062 0.000 0.994 79 G HN 0.560 nan 8.290 nan 0.000 0.493 80 R N -1.302 119.241 120.500 0.071 0.000 2.774 80 R HA 0.279 4.619 4.340 -0.000 0.000 0.269 80 R C 0.073 176.446 176.300 0.122 0.000 1.068 80 R CA 0.296 56.388 56.100 -0.014 0.000 1.180 80 R CB 0.289 30.445 30.300 -0.239 0.000 1.077 80 R HN 0.554 nan 8.270 nan 0.000 0.513 81 T N 0.932 115.516 114.554 0.050 0.000 2.767 81 T HA 0.327 4.677 4.350 -0.000 0.000 0.284 81 T C -0.841 173.954 174.700 0.158 0.000 0.973 81 T CA -0.860 61.354 62.100 0.190 0.000 0.996 81 T CB 0.809 69.721 68.868 0.073 0.000 0.927 81 T HN 0.632 nan 8.240 nan 0.000 0.456 82 H N 2.568 121.614 119.070 -0.040 0.000 2.483 82 H HA 0.673 5.229 4.556 -0.000 0.000 0.338 82 H C 0.908 176.270 175.328 0.055 0.000 1.152 82 H CA -1.018 55.008 56.048 -0.035 0.000 1.264 82 H CB 1.327 31.039 29.762 -0.084 0.000 1.510 82 H HN 0.789 nan 8.280 nan 0.000 0.530 83 A N 1.199 124.117 122.820 0.164 0.000 2.251 83 A HA 0.288 4.608 4.320 -0.000 0.000 0.209 83 A C 0.224 177.904 177.584 0.161 0.000 1.187 83 A CA 0.747 52.884 52.037 0.167 0.000 0.823 83 A CB -0.318 18.743 19.000 0.102 0.000 0.846 83 A HN 0.661 nan 8.150 nan 0.000 0.486 84 S N -2.212 113.511 115.700 0.038 0.000 2.578 84 S HA 0.404 4.874 4.470 -0.000 0.000 0.285 84 S C -2.835 171.527 174.600 -0.397 0.000 1.126 84 S CA -0.418 57.627 58.200 -0.258 0.000 0.878 84 S CB 1.292 64.389 63.200 -0.172 0.000 1.091 84 S HN -0.089 nan 8.310 nan 0.000 0.450 85 P HA -0.024 nan 4.420 nan 0.000 0.223 85 P C 1.504 178.538 177.300 -0.444 0.000 1.144 85 P CA 1.587 64.288 63.100 -0.665 0.000 0.783 85 P CB -0.268 30.778 31.700 -1.090 0.000 0.771 86 A N 0.792 123.365 122.820 -0.412 0.000 1.851 86 A HA -0.220 4.100 4.320 -0.000 0.000 0.216 86 A C 2.046 179.468 177.584 -0.269 0.000 1.195 86 A CA 2.192 54.032 52.037 -0.328 0.000 0.622 86 A CB -1.441 17.379 19.000 -0.300 0.000 0.831 86 A HN 0.079 nan 8.150 nan 0.000 0.444 87 D N -0.350 119.977 120.400 -0.122 0.000 2.137 87 D HA -0.175 4.465 4.640 -0.000 0.000 0.193 87 D C 1.904 178.278 176.300 0.123 0.000 0.993 87 D CA 1.434 55.466 54.000 0.054 0.000 0.846 87 D CB -0.748 40.111 40.800 0.097 0.000 0.990 87 D HN 0.201 nan 8.370 nan 0.000 0.448 88 L N 1.119 122.412 121.223 0.117 0.000 2.143 88 L HA -0.322 4.018 4.340 -0.000 0.000 0.231 88 L C 2.290 179.248 176.870 0.146 0.000 1.106 88 L CA 1.808 56.716 54.840 0.113 0.000 0.827 88 L CB -1.365 40.464 42.059 -0.384 0.000 0.915 88 L HN 0.226 nan 8.230 nan 0.000 0.448 89 C N -1.355 117.921 119.300 -0.040 0.000 2.462 89 C HA -0.136 4.324 4.460 -0.000 0.000 0.278 89 C C 2.494 177.501 174.990 0.028 0.000 1.253 89 C CA 0.572 59.537 59.018 -0.089 0.000 1.713 89 C CB -1.329 26.348 27.740 -0.105 0.000 2.049 89 C HN 0.653 nan 8.230 nan 0.000 0.477 90 H N -0.406 118.704 119.070 0.067 0.000 2.265 90 H HA -0.211 4.345 4.556 -0.000 0.000 0.293 90 H C 1.981 177.361 175.328 0.087 0.000 1.089 90 H CA 2.495 58.576 56.048 0.055 0.000 1.244 90 H CB -1.252 28.544 29.762 0.057 0.000 1.355 90 H HN 0.665 nan 8.280 nan 0.000 0.485 91 Y N 1.375 121.765 120.300 0.150 0.000 2.053 91 Y HA -0.302 4.248 4.550 -0.000 0.000 0.277 91 Y C 2.429 178.318 175.900 -0.018 0.000 1.159 91 Y CA 2.259 60.391 58.100 0.054 0.000 1.125 91 Y CB -0.878 37.625 38.460 0.072 0.000 0.969 91 Y HN 0.288 nan 8.280 nan 0.000 0.492 92 H N -0.618 118.661 119.070 0.348 0.000 2.563 92 H HA 0.020 4.576 4.556 -0.000 0.000 0.272 92 H C 2.209 177.487 175.328 -0.083 0.000 1.005 92 H CA 0.933 57.045 56.048 0.106 0.000 1.171 92 H CB -0.187 29.599 29.762 0.041 0.000 1.351 92 H HN 0.406 nan 8.280 nan 0.000 0.602 93 S N -0.412 115.297 115.700 0.014 0.000 2.558 93 S HA -0.049 4.421 4.470 -0.000 0.000 0.217 93 S C 1.424 175.993 174.600 -0.053 0.000 0.975 93 S CA 0.209 58.397 58.200 -0.020 0.000 0.912 93 S CB 0.334 63.554 63.200 0.034 0.000 0.776 93 S HN 0.435 nan 8.310 nan 0.000 0.526 94 Q N -0.007 119.714 119.800 -0.132 0.000 2.322 94 Q HA 0.370 4.710 4.340 -0.000 0.000 0.250 94 Q C -0.254 175.596 176.000 -0.250 0.000 0.853 94 Q CA 0.149 55.842 55.803 -0.183 0.000 0.951 94 Q CB 0.718 29.324 28.738 -0.219 0.000 1.114 94 Q HN 0.557 nan 8.270 nan 0.000 0.523 95 E N 1.511 121.499 120.200 -0.354 0.000 2.244 95 E HA 0.164 4.514 4.350 -0.000 0.000 0.260 95 E C 0.136 176.598 176.600 -0.232 0.000 0.884 95 E CA -0.059 56.127 56.400 -0.357 0.000 0.777 95 E CB 2.008 31.332 29.700 -0.626 0.000 1.197 95 E HN 0.093 nan 8.360 nan 0.000 0.416 96 S N 2.890 118.518 115.700 -0.120 0.000 2.365 96 S HA -0.235 4.235 4.470 -0.000 0.000 0.221 96 S C 0.866 175.468 174.600 0.002 0.000 1.037 96 S CA 1.619 59.792 58.200 -0.044 0.000 1.060 96 S CB -0.189 62.982 63.200 -0.049 0.000 0.974 96 S HN 0.730 nan 8.310 nan 0.000 0.427 97 D N 1.391 121.769 120.400 -0.036 0.000 2.890 97 D HA -0.093 4.546 4.640 -0.000 0.000 0.226 97 D C 0.897 177.245 176.300 0.080 0.000 1.207 97 D CA 1.753 55.758 54.000 0.009 0.000 0.764 97 D CB -1.496 39.299 40.800 -0.008 0.000 0.948 97 D HN 1.109 nan 8.370 nan 0.000 0.404 98 G N 0.522 109.338 108.800 0.027 0.000 2.812 98 G HA2 -0.322 3.638 3.960 -0.000 0.000 0.219 98 G HA3 -0.322 3.638 3.960 -0.000 0.000 0.219 98 G C 0.603 175.469 174.900 -0.057 0.000 1.275 98 G CA 0.083 45.188 45.100 0.007 0.000 0.769 98 G HN 0.568 nan 8.290 nan 0.000 0.527 99 L N 2.394 123.566 121.223 -0.086 0.000 2.578 99 L HA 0.125 4.465 4.340 -0.000 0.000 0.279 99 L C 2.688 179.459 176.870 -0.164 0.000 1.227 99 L CA 0.788 55.486 54.840 -0.237 0.000 0.900 99 L CB 1.139 43.070 42.059 -0.213 0.000 1.144 99 L HN 0.711 nan 8.230 nan 0.000 0.496 100 V N 1.592 121.395 119.914 -0.184 0.000 2.511 100 V HA -0.200 3.920 4.120 -0.000 0.000 0.257 100 V C 0.749 176.634 176.094 -0.348 0.000 1.088 100 V CA 1.308 63.429 62.300 -0.299 0.000 1.098 100 V CB -1.227 30.293 31.823 -0.505 0.000 0.674 100 V HN 0.968 nan 8.190 nan 0.000 0.470 101 C N -2.607 116.572 119.300 -0.202 0.000 3.231 101 C HA 0.532 4.992 4.460 -0.000 0.000 0.343 101 C C -0.586 174.396 174.990 -0.014 0.000 1.349 101 C CA -1.254 57.711 59.018 -0.089 0.000 1.209 101 C CB 0.694 28.435 27.740 0.001 0.000 1.475 101 C HN 0.431 nan 8.230 nan 0.000 0.460 102 L N 1.703 122.937 121.223 0.018 0.000 2.467 102 L HA 0.323 4.663 4.340 -0.000 0.000 0.270 102 L C 0.070 176.959 176.870 0.031 0.000 1.205 102 L CA 0.048 54.893 54.840 0.009 0.000 0.828 102 L CB 0.936 42.996 42.059 0.002 0.000 1.101 102 L HN 0.746 nan 8.230 nan 0.000 0.479 103 L N 4.760 125.980 121.223 -0.006 0.000 2.358 103 L HA 0.117 4.457 4.340 -0.000 0.000 0.274 103 L C 1.380 178.335 176.870 0.140 0.000 1.136 103 L CA -0.334 54.507 54.840 0.001 0.000 0.970 103 L CB 0.241 42.102 42.059 -0.330 0.000 1.314 103 L HN 0.678 nan 8.230 nan 0.000 0.427 104 K N 1.684 122.181 120.400 0.162 0.000 1.975 104 K HA 0.004 4.324 4.320 -0.000 0.000 0.210 104 K C 0.662 177.336 176.600 0.124 0.000 1.041 104 K CA 0.927 57.283 56.287 0.115 0.000 0.942 104 K CB 0.145 32.687 32.500 0.071 0.000 0.729 104 K HN 0.289 nan 8.250 nan 0.000 0.439 105 K N 2.056 122.510 120.400 0.090 0.000 2.292 105 K HA 0.278 4.598 4.320 -0.000 0.000 0.257 105 K C -2.614 173.759 176.600 -0.379 0.000 0.940 105 K CA -2.453 53.790 56.287 -0.073 0.000 0.811 105 K CB 2.094 34.542 32.500 -0.086 0.000 1.120 105 K HN -0.077 nan 8.250 nan 0.000 0.428 106 P HA 0.128 nan 4.420 nan 0.000 0.276 106 P C -1.024 176.020 177.300 -0.427 0.000 1.261 106 P CA -0.433 61.973 63.100 -1.157 0.000 0.800 106 P CB 0.524 31.531 31.700 -1.154 0.000 1.066 107 F N 1.836 121.536 119.950 -0.416 0.000 2.366 107 F HA 0.394 4.921 4.527 -0.000 0.000 0.366 107 F C -0.352 175.426 175.800 -0.037 0.000 1.096 107 F CA -1.754 56.156 58.000 -0.150 0.000 1.060 107 F CB -0.512 38.442 39.000 -0.075 0.000 1.282 107 F HN 0.096 nan 8.300 nan 0.000 0.450 108 N N 3.274 122.301 118.700 0.544 0.000 2.371 108 N HA 0.145 4.885 4.740 -0.000 0.000 0.243 108 N C -0.348 175.527 175.510 0.609 0.000 1.287 108 N CA -0.232 53.096 53.050 0.463 0.000 0.911 108 N CB 0.352 39.011 38.487 0.287 0.000 1.142 108 N HN 0.514 nan 8.380 nan 0.000 0.451 109 R N 1.157 121.958 120.500 0.502 0.000 2.446 109 R HA 0.102 4.442 4.340 -0.000 0.000 0.325 109 R C -2.080 174.374 176.300 0.257 0.000 0.997 109 R CA -0.911 55.445 56.100 0.426 0.000 1.010 109 R CB -0.222 30.261 30.300 0.304 0.000 0.946 109 R HN 0.435 nan 8.270 nan 0.000 0.422 110 P HA -0.170 nan 4.420 nan 0.000 0.271 110 P C -0.735 176.643 177.300 0.130 0.000 1.212 110 P CA 0.146 63.398 63.100 0.254 0.000 0.788 110 P CB 0.466 32.325 31.700 0.265 0.000 0.865 111 Q N 1.030 120.898 119.800 0.113 0.000 2.263 111 Q HA 0.121 4.461 4.340 -0.000 0.000 0.289 111 Q C 1.599 177.623 176.000 0.041 0.000 1.061 111 Q CA 1.887 57.732 55.803 0.069 0.000 0.927 111 Q CB -0.200 28.573 28.738 0.057 0.000 1.154 111 Q HN 0.815 nan 8.270 nan 0.000 0.378 112 G N 2.358 111.175 108.800 0.028 0.000 3.206 112 G HA2 -0.339 3.621 3.960 -0.000 0.000 0.217 112 G HA3 -0.339 3.621 3.960 -0.000 0.000 0.217 112 G C 0.109 175.001 174.900 -0.013 0.000 1.350 112 G CA -0.049 45.055 45.100 0.008 0.000 0.836 112 G HN 0.634 nan 8.290 nan 0.000 0.548 113 V N 2.331 122.227 119.914 -0.029 0.000 3.099 113 V HA 0.279 4.399 4.120 -0.000 0.000 0.283 113 V C 0.669 176.699 176.094 -0.108 0.000 1.363 113 V CA 1.187 63.434 62.300 -0.090 0.000 1.422 113 V CB 0.736 32.469 31.823 -0.149 0.000 0.944 113 V HN 0.757 nan 8.190 nan 0.000 0.527 114 Q N 2.330 122.040 119.800 -0.150 0.000 2.605 114 Q HA 0.520 4.860 4.340 -0.000 0.000 0.296 114 Q C -2.742 173.134 176.000 -0.206 0.000 1.056 114 Q CA -2.017 53.708 55.803 -0.130 0.000 0.778 114 Q CB 1.543 30.233 28.738 -0.081 0.000 1.497 114 Q HN 0.505 nan 8.270 nan 0.000 0.443 115 P HA 0.214 nan 4.420 nan 0.000 0.282 115 P C -0.320 176.852 177.300 -0.213 0.000 1.262 115 P CA -0.229 62.701 63.100 -0.284 0.000 0.773 115 P CB 0.706 32.192 31.700 -0.358 0.000 0.879 116 K N 1.678 121.951 120.400 -0.212 0.000 2.336 116 K HA 0.251 4.570 4.320 -0.000 0.000 0.262 116 K C 0.089 176.624 176.600 -0.109 0.000 0.992 116 K CA 0.434 56.637 56.287 -0.140 0.000 0.927 116 K CB 0.328 32.759 32.500 -0.116 0.000 0.956 116 K HN 0.404 nan 8.250 nan 0.000 0.495 117 T N 0.487 114.982 114.554 -0.097 0.000 2.863 117 T HA 0.371 4.721 4.350 -0.000 0.000 0.285 117 T C -0.037 174.566 174.700 -0.162 0.000 1.009 117 T CA -0.714 61.335 62.100 -0.084 0.000 0.989 117 T CB 1.741 70.564 68.868 -0.075 0.000 1.004 117 T HN 0.699 nan 8.240 nan 0.000 0.455 118 G N 1.875 110.560 108.800 -0.192 0.000 2.616 118 G HA2 0.421 4.381 3.960 -0.000 0.000 0.268 118 G HA3 0.421 4.381 3.960 -0.000 0.000 0.268 118 G C -1.899 172.459 174.900 -0.903 0.000 1.213 118 G CA -1.352 43.393 45.100 -0.592 0.000 0.926 118 G HN 0.455 nan 8.290 nan 0.000 0.523 119 P HA 0.136 nan 4.420 nan 0.000 0.253 119 P C 0.168 177.045 177.300 -0.706 0.000 1.281 119 P CA 0.313 62.929 63.100 -0.807 0.000 0.792 119 P CB -0.075 31.276 31.700 -0.581 0.000 1.193 120 F N -2.870 116.893 119.950 -0.312 0.000 2.815 120 F HA 0.395 4.922 4.527 -0.000 0.000 0.328 120 F C 1.639 177.355 175.800 -0.140 0.000 0.982 120 F CA -0.348 57.474 58.000 -0.297 0.000 1.154 120 F CB -1.174 37.317 39.000 -0.848 0.000 0.980 120 F HN -0.294 nan 8.300 nan 0.000 0.603 121 E N 1.982 122.368 120.200 0.310 0.000 2.339 121 E HA -0.167 4.183 4.350 -0.000 0.000 0.201 121 E C 0.829 177.522 176.600 0.155 0.000 1.015 121 E CA 1.644 58.195 56.400 0.252 0.000 0.841 121 E CB -0.432 29.371 29.700 0.171 0.000 0.754 121 E HN 0.668 nan 8.360 nan 0.000 0.508 122 D N -1.204 119.254 120.400 0.097 0.000 2.414 122 D HA -0.087 4.553 4.640 -0.000 0.000 0.237 122 D C 1.940 178.295 176.300 0.091 0.000 0.975 122 D CA 0.352 54.391 54.000 0.064 0.000 0.917 122 D CB -0.869 39.935 40.800 0.007 0.000 1.061 122 D HN 0.189 nan 8.370 nan 0.000 0.480 123 L N -0.464 120.827 121.223 0.114 0.000 2.141 123 L HA 0.159 4.499 4.340 -0.000 0.000 0.209 123 L C 2.452 179.419 176.870 0.161 0.000 1.094 123 L CA 1.894 56.811 54.840 0.128 0.000 0.763 123 L CB -2.003 40.143 42.059 0.146 0.000 0.908 123 L HN 0.068 nan 8.230 nan 0.000 0.437 124 K N 1.096 121.638 120.400 0.237 0.000 1.980 124 K HA -0.294 4.026 4.320 -0.000 0.000 0.223 124 K C 2.195 178.870 176.600 0.126 0.000 1.052 124 K CA 2.097 58.523 56.287 0.232 0.000 0.974 124 K CB -1.680 31.016 32.500 0.327 0.000 0.734 124 K HN 0.496 nan 8.250 nan 0.000 0.447 125 E N 0.617 120.885 120.200 0.113 0.000 2.324 125 E HA -0.255 4.095 4.350 -0.000 0.000 0.205 125 E C 1.871 178.500 176.600 0.049 0.000 1.031 125 E CA 2.020 58.461 56.400 0.068 0.000 0.836 125 E CB -0.173 29.566 29.700 0.064 0.000 0.742 125 E HN 0.772 nan 8.360 nan 0.000 0.491 126 N N -0.935 117.802 118.700 0.061 0.000 2.414 126 N HA -0.102 4.638 4.740 -0.000 0.000 0.189 126 N C 1.644 177.182 175.510 0.046 0.000 1.039 126 N CA 0.814 53.893 53.050 0.048 0.000 0.889 126 N CB -0.653 37.865 38.487 0.051 0.000 1.085 126 N HN 0.172 nan 8.380 nan 0.000 0.442 127 L N 0.967 122.230 121.223 0.067 0.000 2.123 127 L HA -0.149 4.191 4.340 -0.000 0.000 0.217 127 L C 1.915 178.813 176.870 0.046 0.000 1.081 127 L CA 1.836 56.717 54.840 0.069 0.000 0.772 127 L CB -1.060 41.059 42.059 0.101 0.000 0.890 127 L HN 0.627 nan 8.230 nan 0.000 0.437 128 I N -1.762 118.814 120.570 0.010 0.000 2.339 128 I HA -0.083 4.087 4.170 -0.000 0.000 0.245 128 I C 2.554 178.646 176.117 -0.042 0.000 1.096 128 I CA 1.572 62.837 61.300 -0.058 0.000 1.408 128 I CB -0.774 37.157 38.000 -0.115 0.000 1.092 128 I HN 0.204 nan 8.210 nan 0.000 0.423 129 R N 0.751 121.240 120.500 -0.019 0.000 2.211 129 R HA -0.239 4.101 4.340 -0.000 0.000 0.240 129 R C 1.992 178.296 176.300 0.006 0.000 1.144 129 R CA 1.781 57.875 56.100 -0.010 0.000 0.992 129 R CB -0.358 29.948 30.300 0.009 0.000 0.869 129 R HN 0.614 nan 8.270 nan 0.000 0.462 130 E N -0.568 119.646 120.200 0.024 0.000 2.024 130 E HA -0.164 4.186 4.350 -0.000 0.000 0.190 130 E C 1.487 178.113 176.600 0.043 0.000 0.974 130 E CA 1.250 57.669 56.400 0.033 0.000 0.810 130 E CB -0.615 29.109 29.700 0.040 0.000 0.775 130 E HN 0.388 nan 8.360 nan 0.000 0.453 131 Y N 0.704 120.936 120.300 -0.113 0.000 2.096 131 Y HA -0.336 4.214 4.550 -0.000 0.000 0.276 131 Y C 1.978 177.717 175.900 -0.269 0.000 1.209 131 Y CA 2.148 60.148 58.100 -0.168 0.000 1.137 131 Y CB -0.819 37.517 38.460 -0.208 0.000 0.956 131 Y HN -0.010 nan 8.280 nan 0.000 0.506 132 V N 0.466 120.431 119.914 0.084 0.000 2.237 132 V HA -0.310 3.810 4.120 -0.000 0.000 0.245 132 V C 2.744 178.836 176.094 -0.004 0.000 1.046 132 V CA 3.227 65.426 62.300 -0.169 0.000 1.007 132 V CB -1.671 30.017 31.823 -0.225 0.000 0.638 132 V HN 0.551 nan 8.190 nan 0.000 0.445 133 K N -0.024 120.387 120.400 0.017 0.000 2.107 133 K HA -0.324 3.996 4.320 -0.000 0.000 0.211 133 K C 2.104 178.722 176.600 0.030 0.000 1.049 133 K CA 2.516 58.827 56.287 0.041 0.000 0.927 133 K CB -0.828 31.689 32.500 0.028 0.000 0.714 133 K HN 0.707 nan 8.250 nan 0.000 0.452 134 Q N -0.008 119.779 119.800 -0.022 0.000 1.990 134 Q HA -0.105 4.235 4.340 -0.000 0.000 0.195 134 Q C 2.324 178.285 176.000 -0.066 0.000 0.977 134 Q CA 2.247 58.019 55.803 -0.052 0.000 0.828 134 Q CB -0.321 28.366 28.738 -0.086 0.000 0.896 134 Q HN 0.634 nan 8.270 nan 0.000 0.447 135 T N -2.798 111.627 114.554 -0.215 0.000 3.113 135 T HA -0.034 4.316 4.350 -0.000 0.000 0.263 135 T C 0.641 175.518 174.700 0.295 0.000 1.143 135 T CA 0.396 62.413 62.100 -0.137 0.000 1.090 135 T CB -0.182 68.366 68.868 -0.533 0.000 0.922 135 T HN 0.407 nan 8.240 nan 0.000 0.521 136 W N 2.253 123.514 121.300 -0.065 0.000 2.518 136 W HA 0.309 4.969 4.660 -0.000 0.000 0.352 136 W C 0.341 176.863 176.519 0.005 0.000 0.952 136 W CA -1.808 55.540 57.345 0.006 0.000 1.624 136 W CB -1.239 28.264 29.460 0.071 0.000 1.135 136 W HN 0.480 nan 8.180 nan 0.000 0.540 137 N N 1.800 120.611 118.700 0.185 0.000 2.828 137 N HA -0.236 4.504 4.740 -0.000 0.000 0.277 137 N C -0.357 175.217 175.510 0.106 0.000 0.971 137 N CA 1.116 54.231 53.050 0.107 0.000 0.861 137 N CB -1.616 36.910 38.487 0.064 0.000 0.925 137 N HN 0.352 nan 8.380 nan 0.000 0.585 138 L N -3.647 117.656 121.223 0.133 0.000 2.352 138 L HA 0.480 4.820 4.340 -0.000 0.000 0.269 138 L C 0.580 177.499 176.870 0.081 0.000 1.034 138 L CA -1.488 53.419 54.840 0.111 0.000 0.806 138 L CB 1.156 43.305 42.059 0.150 0.000 1.244 138 L HN 0.379 nan 8.230 nan 0.000 0.447 139 Q N 0.759 120.598 119.800 0.064 0.000 2.312 139 Q HA 0.389 4.729 4.340 -0.000 0.000 0.236 139 Q C 0.960 176.989 176.000 0.049 0.000 0.965 139 Q CA -0.143 55.690 55.803 0.050 0.000 0.894 139 Q CB 1.099 29.860 28.738 0.038 0.000 1.225 139 Q HN 0.906 nan 8.270 nan 0.000 0.478 140 G N 2.010 110.833 108.800 0.040 0.000 3.824 140 G HA2 -0.464 3.496 3.960 -0.000 0.000 0.280 140 G HA3 -0.464 3.496 3.960 -0.000 0.000 0.280 140 G C 1.009 175.933 174.900 0.040 0.000 0.963 140 G CA 1.828 46.950 45.100 0.036 0.000 0.865 140 G HN 0.792 nan 8.290 nan 0.000 1.379 141 Q N 0.491 120.314 119.800 0.038 0.000 2.311 141 Q HA 0.464 4.804 4.340 -0.000 0.000 0.203 141 Q C 2.869 178.899 176.000 0.049 0.000 0.954 141 Q CA 1.359 57.185 55.803 0.039 0.000 0.885 141 Q CB -0.290 28.468 28.738 0.033 0.000 0.963 141 Q HN 0.608 nan 8.270 nan 0.000 0.471 142 A N 0.932 123.785 122.820 0.055 0.000 1.877 142 A HA -0.190 4.130 4.320 -0.000 0.000 0.216 142 A C 1.943 179.583 177.584 0.094 0.000 1.186 142 A CA 1.276 53.355 52.037 0.069 0.000 0.620 142 A CB -0.754 18.287 19.000 0.069 0.000 0.822 142 A HN 0.363 nan 8.150 nan 0.000 0.443 143 L N 0.213 121.492 121.223 0.093 0.000 1.956 143 L HA -0.217 4.123 4.340 -0.000 0.000 0.216 143 L C 2.285 179.209 176.870 0.089 0.000 1.073 143 L CA 2.568 57.470 54.840 0.102 0.000 0.762 143 L CB -1.224 40.880 42.059 0.075 0.000 0.889 143 L HN 0.442 nan 8.230 nan 0.000 0.433 144 E N -0.269 119.970 120.200 0.065 0.000 2.108 144 E HA -0.270 4.080 4.350 -0.000 0.000 0.203 144 E C 2.037 178.676 176.600 0.065 0.000 1.022 144 E CA 1.602 58.035 56.400 0.055 0.000 0.823 144 E CB -0.367 29.360 29.700 0.044 0.000 0.744 144 E HN 0.645 nan 8.360 nan 0.000 0.456 145 Q N 0.267 120.111 119.800 0.074 0.000 1.891 145 Q HA -0.139 4.201 4.340 -0.000 0.000 0.214 145 Q C 2.353 178.419 176.000 0.111 0.000 0.995 145 Q CA 1.396 57.247 55.803 0.079 0.000 0.866 145 Q CB -1.081 27.702 28.738 0.075 0.000 0.931 145 Q HN 0.289 nan 8.270 nan 0.000 0.422 146 A N 1.722 124.639 122.820 0.162 0.000 1.968 146 A HA -0.304 4.016 4.320 -0.000 0.000 0.227 146 A C 2.196 179.906 177.584 0.210 0.000 1.381 146 A CA 2.650 54.853 52.037 0.277 0.000 0.697 146 A CB -1.377 17.875 19.000 0.418 0.000 0.836 146 A HN 0.508 nan 8.150 nan 0.000 0.497 147 I N 0.029 120.664 120.570 0.109 0.000 2.163 147 I HA -0.201 3.969 4.170 -0.000 0.000 0.240 147 I C 2.569 178.714 176.117 0.047 0.000 1.081 147 I CA 1.568 62.892 61.300 0.040 0.000 1.353 147 I CB -0.976 37.032 38.000 0.013 0.000 1.054 147 I HN 0.571 nan 8.210 nan 0.000 0.407 148 I N 2.081 122.684 120.570 0.054 0.000 2.163 148 I HA -0.233 3.937 4.170 -0.000 0.000 0.243 148 I C 2.556 178.708 176.117 0.058 0.000 1.085 148 I CA 2.368 63.697 61.300 0.048 0.000 1.347 148 I CB -1.163 36.864 38.000 0.046 0.000 1.044 148 I HN 0.257 nan 8.210 nan 0.000 0.408 149 S N 1.130 116.876 115.700 0.077 0.000 2.353 149 S HA -0.220 4.250 4.470 -0.000 0.000 0.222 149 S C 1.933 176.587 174.600 0.090 0.000 1.035 149 S CA 1.446 59.694 58.200 0.081 0.000 1.025 149 S CB -0.504 62.753 63.200 0.095 0.000 0.902 149 S HN 0.488 nan 8.310 nan 0.000 0.440 150 Q N 1.160 121.037 119.800 0.128 0.000 2.297 150 Q HA 0.223 4.563 4.340 -0.000 0.000 0.203 150 Q C 1.943 177.971 176.000 0.046 0.000 0.931 150 Q CA 0.904 56.787 55.803 0.132 0.000 0.885 150 Q CB -0.452 28.463 28.738 0.295 0.000 0.991 150 Q HN 0.649 nan 8.270 nan 0.000 0.498 151 K N 0.878 121.287 120.400 0.015 0.000 2.097 151 K HA -0.240 4.080 4.320 -0.000 0.000 0.223 151 K C -1.005 175.579 176.600 -0.027 0.000 1.049 151 K CA 2.488 58.762 56.287 -0.022 0.000 0.956 151 K CB -1.047 31.452 32.500 -0.002 0.000 0.746 151 K HN 0.167 nan 8.250 nan 0.000 0.461 152 P HA -0.273 nan 4.420 nan 0.000 0.219 152 P C 1.261 178.537 177.300 -0.039 0.000 1.158 152 P CA 1.736 64.828 63.100 -0.013 0.000 0.895 152 P CB -0.201 31.499 31.700 -0.001 0.000 0.792 153 Q N -0.970 118.812 119.800 -0.031 0.000 2.016 153 Q HA -0.099 4.241 4.340 -0.000 0.000 0.200 153 Q C 2.338 178.273 176.000 -0.108 0.000 0.978 153 Q CA 1.140 56.915 55.803 -0.046 0.000 0.833 153 Q CB -0.510 28.231 28.738 0.006 0.000 0.895 153 Q HN 0.148 nan 8.270 nan 0.000 0.427 154 L N 0.894 122.027 121.223 -0.150 0.000 1.965 154 L HA -0.281 4.059 4.340 -0.000 0.000 0.226 154 L C 2.256 178.982 176.870 -0.241 0.000 1.083 154 L CA 2.217 56.888 54.840 -0.281 0.000 0.790 154 L CB -1.710 40.164 42.059 -0.309 0.000 0.898 154 L HN 0.319 nan 8.230 nan 0.000 0.439 155 E N 0.080 120.176 120.200 -0.172 0.000 2.149 155 E HA -0.335 4.015 4.350 -0.000 0.000 0.215 155 E C 2.131 178.607 176.600 -0.207 0.000 1.055 155 E CA 2.393 58.698 56.400 -0.159 0.000 0.870 155 E CB -0.235 29.405 29.700 -0.099 0.000 0.764 155 E HN 0.280 nan 8.360 nan 0.000 0.463 156 K N 0.167 120.460 120.400 -0.178 0.000 2.152 156 K HA -0.166 4.154 4.320 -0.000 0.000 0.206 156 K C 1.747 178.220 176.600 -0.210 0.000 1.048 156 K CA 0.851 57.025 56.287 -0.187 0.000 0.933 156 K CB -0.140 32.279 32.500 -0.134 0.000 0.721 156 K HN 0.001 nan 8.250 nan 0.000 0.447 157 L N 0.457 121.553 121.223 -0.211 0.000 1.950 157 L HA -0.093 4.247 4.340 -0.000 0.000 0.210 157 L C 2.023 178.759 176.870 -0.224 0.000 1.079 157 L CA 1.425 56.138 54.840 -0.211 0.000 0.754 157 L CB -1.132 40.752 42.059 -0.292 0.000 0.889 157 L HN 0.134 nan 8.230 nan 0.000 0.433 158 I N 0.382 120.797 120.570 -0.258 0.000 2.143 158 I HA -0.323 3.847 4.170 -0.000 0.000 0.245 158 I C 2.670 178.615 176.117 -0.287 0.000 1.068 158 I CA 1.776 62.949 61.300 -0.212 0.000 1.326 158 I CB -1.480 36.409 38.000 -0.185 0.000 1.028 158 I HN 0.288 nan 8.210 nan 0.000 0.412 159 A N -0.118 122.432 122.820 -0.451 0.000 1.898 159 A HA -0.178 4.142 4.320 -0.000 0.000 0.216 159 A C 2.374 179.529 177.584 -0.715 0.000 1.181 159 A CA 2.223 53.769 52.037 -0.818 0.000 0.620 159 A CB -1.350 17.043 19.000 -1.013 0.000 0.819 159 A HN 0.527 nan 8.150 nan 0.000 0.442 160 T N -1.028 113.238 114.554 -0.479 0.000 2.849 160 T HA -0.056 4.294 4.350 -0.000 0.000 0.270 160 T C 0.972 175.438 174.700 -0.390 0.000 1.066 160 T CA 1.565 63.420 62.100 -0.407 0.000 1.130 160 T CB -0.758 67.967 68.868 -0.237 0.000 0.864 160 T HN 0.717 nan 8.240 nan 0.000 0.481 161 T N -1.728 112.699 114.554 -0.212 0.000 3.418 161 T HA 0.824 5.174 4.350 -0.000 0.000 0.315 161 T C 0.494 175.282 174.700 0.146 0.000 1.447 161 T CA -0.302 61.872 62.100 0.124 0.000 1.641 161 T CB 0.932 69.888 68.868 0.148 0.000 0.904 161 T HN 0.201 nan 8.240 nan 0.000 0.640 162 A N 2.009 124.942 122.820 0.189 0.000 1.997 162 A HA 0.210 4.529 4.320 -0.000 0.000 0.198 162 A C 2.060 179.807 177.584 0.272 0.000 1.449 162 A CA 0.611 52.759 52.037 0.185 0.000 0.908 162 A CB -0.575 18.527 19.000 0.171 0.000 0.984 162 A HN 0.827 nan 8.150 nan 0.000 0.487 163 H N 1.441 120.458 119.070 -0.088 0.000 2.472 163 H HA -0.148 4.408 4.556 -0.000 0.000 0.296 163 H C 0.973 176.070 175.328 -0.384 0.000 1.120 163 H CA 1.425 57.267 56.048 -0.342 0.000 1.250 163 H CB -1.050 28.492 29.762 -0.367 0.000 1.366 163 H HN 0.568 nan 8.280 nan 0.000 0.524 164 E N 0.599 120.528 120.200 -0.452 0.000 2.448 164 E HA -0.133 4.217 4.350 -0.000 0.000 0.203 164 E C 1.440 178.062 176.600 0.037 0.000 1.046 164 E CA 0.711 56.992 56.400 -0.197 0.000 0.871 164 E CB 0.106 29.747 29.700 -0.098 0.000 0.790 164 E HN 0.513 nan 8.360 nan 0.000 0.545 165 K N 0.209 120.604 120.400 -0.008 0.000 2.520 165 K HA 0.131 4.451 4.320 -0.000 0.000 0.206 165 K C 0.005 176.555 176.600 -0.084 0.000 1.122 165 K CA -0.070 56.211 56.287 -0.009 0.000 1.045 165 K CB 0.645 33.160 32.500 0.024 0.000 0.932 165 K HN 0.022 nan 8.250 nan 0.000 0.571 166 M N 2.287 121.750 119.600 -0.228 0.000 2.216 166 M HA 0.227 4.707 4.480 -0.000 0.000 0.356 166 M C -1.681 174.273 176.300 -0.577 0.000 1.205 166 M CA -1.800 53.231 55.300 -0.448 0.000 1.122 166 M CB 0.582 32.664 32.600 -0.862 0.000 1.571 166 M HN -0.298 nan 8.290 nan 0.000 0.464 167 P HA -0.218 nan 4.420 nan 0.000 0.217 167 P C 1.479 178.511 177.300 -0.446 0.000 1.162 167 P CA 2.186 65.112 63.100 -0.290 0.000 0.901 167 P CB -0.513 31.118 31.700 -0.116 0.000 0.793 168 W N -0.788 120.410 121.300 -0.171 0.000 2.424 168 W HA -0.050 4.610 4.660 -0.000 0.000 0.264 168 W C 0.580 176.954 176.519 -0.242 0.000 1.229 168 W CA -0.328 56.832 57.345 -0.308 0.000 1.208 168 W CB -1.845 27.590 29.460 -0.043 0.000 1.127 168 W HN -0.111 nan 8.180 nan 0.000 0.588 169 F N 2.961 122.571 119.950 -0.567 0.000 2.371 169 F HA 0.377 4.904 4.527 -0.000 0.000 0.363 169 F C -0.470 175.150 175.800 -0.301 0.000 1.122 169 F CA -1.527 56.279 58.000 -0.325 0.000 1.129 169 F CB 0.093 38.805 39.000 -0.479 0.000 1.173 169 F HN -0.166 nan 8.300 nan 0.000 0.489 170 H N 5.490 124.242 119.070 -0.530 0.000 2.661 170 H HA 0.380 4.936 4.556 -0.000 0.000 0.290 170 H C 1.107 175.974 175.328 -0.767 0.000 1.082 170 H CA -0.312 55.404 56.048 -0.553 0.000 1.234 170 H CB 0.756 30.374 29.762 -0.240 0.000 1.387 170 H HN 0.973 nan 8.280 nan 0.000 0.476 171 G N 3.162 111.462 108.800 -0.834 0.000 2.901 171 G HA2 -0.326 3.634 3.960 -0.000 0.000 1.000 171 G HA3 -0.326 3.634 3.960 -0.000 0.000 1.000 171 G C 0.252 174.984 174.900 -0.281 0.000 1.121 171 G CA 0.004 44.762 45.100 -0.569 0.000 0.808 171 G HN 0.449 nan 8.290 nan 0.000 0.911 172 K N 0.188 120.522 120.400 -0.110 0.000 2.201 172 K HA 0.649 4.969 4.320 -0.000 0.000 0.278 172 K C -0.477 176.099 176.600 -0.039 0.000 1.027 172 K CA -0.175 56.091 56.287 -0.036 0.000 0.909 172 K CB 0.802 33.294 32.500 -0.015 0.000 1.062 172 K HN 0.371 nan 8.250 nan 0.000 0.465 173 I N 1.085 121.649 120.570 -0.009 0.000 2.842 173 I HA -0.003 4.167 4.170 -0.000 0.000 0.297 173 I C -0.036 176.091 176.117 0.017 0.000 1.380 173 I CA -0.651 60.645 61.300 -0.007 0.000 1.018 173 I CB 2.184 40.175 38.000 -0.015 0.000 1.311 173 I HN 0.614 nan 8.210 nan 0.000 0.439 174 S N 4.705 120.408 115.700 0.005 0.000 2.559 174 S HA 0.068 4.538 4.470 -0.000 0.000 0.282 174 S C 1.175 175.793 174.600 0.030 0.000 1.336 174 S CA -0.060 58.144 58.200 0.007 0.000 1.037 174 S CB 0.932 64.130 63.200 -0.005 0.000 0.853 174 S HN 0.844 nan 8.310 nan 0.000 0.523 175 R N 0.746 121.252 120.500 0.010 0.000 2.193 175 R HA -0.116 4.224 4.340 -0.000 0.000 0.229 175 R C 0.891 177.211 176.300 0.033 0.000 1.110 175 R CA 1.713 57.815 56.100 0.003 0.000 0.988 175 R CB -0.250 29.965 30.300 -0.142 0.000 0.871 175 R HN 0.822 nan 8.270 nan 0.000 0.458 176 E N 0.266 120.474 120.200 0.013 0.000 2.065 176 E HA -0.037 4.313 4.350 -0.000 0.000 0.191 176 E C 1.553 178.172 176.600 0.030 0.000 0.960 176 E CA 0.614 57.027 56.400 0.021 0.000 0.824 176 E CB -0.393 29.305 29.700 -0.002 0.000 0.793 176 E HN 0.270 nan 8.360 nan 0.000 0.459 177 E N 0.595 120.801 120.200 0.010 0.000 2.312 177 E HA -0.287 4.063 4.350 -0.000 0.000 0.209 177 E C 1.665 178.263 176.600 -0.004 0.000 1.047 177 E CA 1.726 58.120 56.400 -0.008 0.000 0.840 177 E CB -0.045 29.643 29.700 -0.020 0.000 0.738 177 E HN 0.300 nan 8.360 nan 0.000 0.478 178 S N 0.143 115.869 115.700 0.042 0.000 2.315 178 S HA -0.065 4.405 4.470 -0.000 0.000 0.211 178 S C 1.679 176.318 174.600 0.067 0.000 1.029 178 S CA 0.163 58.403 58.200 0.067 0.000 0.956 178 S CB -0.346 62.942 63.200 0.147 0.000 0.918 178 S HN 0.151 nan 8.310 nan 0.000 0.470 179 E N 1.761 122.031 120.200 0.117 0.000 2.172 179 E HA -0.309 4.041 4.350 -0.000 0.000 0.213 179 E C 2.213 178.841 176.600 0.047 0.000 1.051 179 E CA 2.110 58.574 56.400 0.105 0.000 0.860 179 E CB -0.404 29.363 29.700 0.111 0.000 0.755 179 E HN 0.668 nan 8.360 nan 0.000 0.462 180 Q N 0.322 120.138 119.800 0.027 0.000 1.856 180 Q HA -0.093 4.247 4.340 -0.000 0.000 0.228 180 Q C 2.410 178.404 176.000 -0.010 0.000 0.987 180 Q CA 1.206 57.011 55.803 0.003 0.000 0.873 180 Q CB -0.406 28.326 28.738 -0.010 0.000 0.928 180 Q HN 0.242 nan 8.270 nan 0.000 0.425 181 I N 0.273 120.823 120.570 -0.034 0.000 2.450 181 I HA -0.285 3.885 4.170 -0.000 0.000 0.260 181 I C 1.807 177.906 176.117 -0.029 0.000 1.145 181 I CA 0.906 62.169 61.300 -0.060 0.000 1.413 181 I CB 0.112 38.029 38.000 -0.138 0.000 1.090 181 I HN 0.077 nan 8.210 nan 0.000 0.445 182 V N -0.195 119.720 119.914 0.000 0.000 3.354 182 V HA -0.064 4.056 4.120 -0.000 0.000 0.258 182 V C 1.830 177.930 176.094 0.011 0.000 1.159 182 V CA 0.535 62.843 62.300 0.014 0.000 1.125 182 V CB 0.334 32.174 31.823 0.028 0.000 0.774 182 V HN 0.315 nan 8.190 nan 0.000 0.464 183 L N 0.232 121.460 121.223 0.009 0.000 2.179 183 L HA 0.116 4.456 4.340 -0.000 0.000 0.208 183 L C 1.246 178.117 176.870 0.001 0.000 1.096 183 L CA 1.181 56.025 54.840 0.008 0.000 0.779 183 L CB -0.680 41.384 42.059 0.008 0.000 0.922 183 L HN 0.161 nan 8.230 nan 0.000 0.443 184 I N -0.349 120.218 120.570 -0.005 0.000 2.993 184 I HA 0.348 4.518 4.170 -0.000 0.000 0.286 184 I C 1.380 177.494 176.117 -0.006 0.000 1.215 184 I CA 0.602 61.896 61.300 -0.010 0.000 1.393 184 I CB -1.443 36.545 38.000 -0.019 0.000 1.371 184 I HN 0.336 nan 8.210 nan 0.000 0.602 185 G N 3.314 112.110 108.800 -0.006 0.000 2.697 185 G HA2 -0.222 3.738 3.960 -0.000 0.000 0.240 185 G HA3 -0.222 3.738 3.960 -0.000 0.000 0.240 185 G C -0.037 174.864 174.900 0.002 0.000 1.346 185 G CA -0.047 45.051 45.100 -0.003 0.000 0.887 185 G HN 0.907 nan 8.290 nan 0.000 0.569 186 S N -0.102 115.601 115.700 0.005 0.000 2.575 186 S HA 0.269 4.738 4.470 -0.000 0.000 0.295 186 S C 1.397 176.005 174.600 0.014 0.000 1.267 186 S CA 0.914 59.120 58.200 0.009 0.000 1.074 186 S CB 0.172 63.379 63.200 0.012 0.000 0.829 186 S HN 0.827 nan 8.310 nan 0.000 0.497 187 K N 2.644 123.052 120.400 0.013 0.000 2.551 187 K HA 0.110 4.430 4.320 -0.000 0.000 0.204 187 K C 0.693 177.308 176.600 0.025 0.000 1.033 187 K CA -0.152 56.145 56.287 0.017 0.000 1.187 187 K CB -0.507 31.999 32.500 0.009 0.000 0.900 187 K HN 0.491 nan 8.250 nan 0.000 0.499 188 T N 0.712 115.283 114.554 0.028 0.000 2.831 188 T HA -0.043 4.307 4.350 -0.000 0.000 0.291 188 T C 0.222 174.955 174.700 0.056 0.000 0.981 188 T CA -0.503 61.619 62.100 0.037 0.000 1.174 188 T CB -0.075 68.816 68.868 0.038 0.000 0.929 188 T HN 0.199 nan 8.240 nan 0.000 0.532 189 N N 3.127 121.863 118.700 0.060 0.000 2.407 189 N HA 0.279 5.018 4.740 -0.000 0.000 0.250 189 N C 1.485 177.057 175.510 0.103 0.000 1.236 189 N CA 1.480 54.582 53.050 0.086 0.000 0.879 189 N CB 0.536 39.079 38.487 0.093 0.000 1.088 189 N HN 1.085 nan 8.380 nan 0.000 0.450 190 G N 1.078 109.954 108.800 0.125 0.000 2.195 190 G HA2 -0.297 3.663 3.960 -0.000 0.000 0.246 190 G HA3 -0.297 3.663 3.960 -0.000 0.000 0.246 190 G C 0.320 175.376 174.900 0.259 0.000 0.984 190 G CA 0.447 45.633 45.100 0.144 0.000 0.633 190 G HN 0.696 nan 8.290 nan 0.000 0.525 191 K N 0.490 121.009 120.400 0.198 0.000 2.485 191 K HA 0.475 4.795 4.320 -0.000 0.000 0.277 191 K C 0.303 177.042 176.600 0.231 0.000 0.990 191 K CA 0.322 56.713 56.287 0.173 0.000 0.994 191 K CB -0.051 32.488 32.500 0.065 0.000 0.906 191 K HN 0.775 nan 8.250 nan 0.000 0.488 192 F N 2.611 122.598 119.950 0.062 0.000 2.745 192 F HA 0.679 5.206 4.527 -0.000 0.000 0.316 192 F C -1.707 174.157 175.800 0.107 0.000 1.155 192 F CA -1.396 56.639 58.000 0.059 0.000 0.937 192 F CB 0.911 39.930 39.000 0.033 0.000 1.361 192 F HN 0.412 nan 8.300 nan 0.000 0.472 193 L N 1.019 122.330 121.223 0.146 0.000 2.794 193 L HA 0.771 5.111 4.340 -0.000 0.000 0.261 193 L C -2.160 174.892 176.870 0.303 0.000 0.989 193 L CA -1.056 53.857 54.840 0.122 0.000 0.900 193 L CB 2.533 44.624 42.059 0.053 0.000 1.473 193 L HN 0.836 nan 8.230 nan 0.000 0.414 194 I N 0.885 121.689 120.570 0.390 0.000 2.498 194 I HA 0.659 4.829 4.170 -0.000 0.000 0.290 194 I C -0.797 175.588 176.117 0.447 0.000 1.032 194 I CA -0.727 60.844 61.300 0.452 0.000 1.073 194 I CB 1.893 40.228 38.000 0.558 0.000 1.251 194 I HN 0.768 nan 8.210 nan 0.000 0.426 195 R N 3.928 124.652 120.500 0.373 0.000 2.803 195 R HA 0.877 5.217 4.340 -0.000 0.000 0.276 195 R C -0.825 175.710 176.300 0.392 0.000 0.978 195 R CA -0.858 55.402 56.100 0.268 0.000 0.939 195 R CB 1.794 32.196 30.300 0.171 0.000 1.179 195 R HN 0.693 nan 8.270 nan 0.000 0.472 196 A N 2.748 125.765 122.820 0.328 0.000 2.302 196 A HA 0.308 4.628 4.320 -0.000 0.000 0.295 196 A C -0.078 177.518 177.584 0.019 0.000 1.235 196 A CA -0.589 51.555 52.037 0.178 0.000 0.876 196 A CB 0.164 19.267 19.000 0.172 0.000 1.133 196 A HN 0.725 nan 8.150 nan 0.000 0.533 197 R N 1.457 121.929 120.500 -0.045 0.000 2.694 197 R HA 0.093 4.432 4.340 -0.000 0.000 0.268 197 R C 0.317 176.573 176.300 -0.073 0.000 1.061 197 R CA 0.452 56.535 56.100 -0.028 0.000 1.133 197 R CB 0.379 30.668 30.300 -0.019 0.000 1.020 197 R HN 0.865 nan 8.270 nan 0.000 0.475 198 D N 0.186 120.563 120.400 -0.038 0.000 2.424 198 D HA -0.187 4.453 4.640 -0.000 0.000 0.221 198 D C -0.580 175.688 176.300 -0.053 0.000 0.978 198 D CA 0.983 54.961 54.000 -0.036 0.000 0.971 198 D CB -0.376 40.412 40.800 -0.021 0.000 0.869 198 D HN 0.385 nan 8.370 nan 0.000 0.506 199 N N 0.660 119.309 118.700 -0.084 0.000 2.439 199 N HA 0.198 4.938 4.740 -0.000 0.000 0.249 199 N C -0.741 174.668 175.510 -0.168 0.000 1.003 199 N CA -0.657 52.338 53.050 -0.091 0.000 0.942 199 N CB 0.665 39.112 38.487 -0.067 0.000 1.115 199 N HN -0.019 nan 8.380 nan 0.000 0.505 200 N N 0.579 119.217 118.700 -0.104 0.000 2.585 200 N HA 0.088 4.828 4.740 -0.000 0.000 0.213 200 N C 0.989 176.465 175.510 -0.057 0.000 1.385 200 N CA 0.025 53.020 53.050 -0.091 0.000 0.871 200 N CB 0.229 38.711 38.487 -0.008 0.000 1.154 200 N HN 0.777 nan 8.380 nan 0.000 0.474 201 G N -1.875 106.857 108.800 -0.112 0.000 2.613 201 G HA2 0.069 4.028 3.960 -0.000 0.000 0.208 201 G HA3 0.069 4.028 3.960 -0.000 0.000 0.208 201 G C 0.164 175.069 174.900 0.007 0.000 1.318 201 G CA -0.178 44.925 45.100 0.005 0.000 0.559 201 G HN 0.269 nan 8.290 nan 0.000 1.015 202 S N -0.103 115.533 115.700 -0.106 0.000 2.541 202 S HA 0.774 5.244 4.470 -0.000 0.000 0.283 202 S C -1.288 173.184 174.600 -0.213 0.000 1.196 202 S CA -0.492 57.696 58.200 -0.020 0.000 1.062 202 S CB 0.692 63.901 63.200 0.015 0.000 1.009 202 S HN 0.226 nan 8.310 nan 0.000 0.502 203 Y N 0.265 120.634 120.300 0.116 0.000 2.698 203 Y HA 0.773 5.323 4.550 -0.000 0.000 0.332 203 Y C 0.089 176.079 175.900 0.150 0.000 1.119 203 Y CA -0.980 57.213 58.100 0.154 0.000 1.109 203 Y CB 1.430 39.999 38.460 0.183 0.000 1.308 203 Y HN 0.714 nan 8.280 nan 0.000 0.499 204 A N 0.904 123.955 122.820 0.385 0.000 2.515 204 A HA 0.693 5.013 4.320 -0.000 0.000 0.298 204 A C -2.279 175.468 177.584 0.272 0.000 1.059 204 A CA -0.678 51.531 52.037 0.287 0.000 0.698 204 A CB 1.728 20.884 19.000 0.259 0.000 1.289 204 A HN 0.645 nan 8.150 nan 0.000 0.404 205 L N 1.902 123.254 121.223 0.215 0.000 2.298 205 L HA 0.562 4.902 4.340 -0.000 0.000 0.284 205 L C -1.231 175.678 176.870 0.065 0.000 1.013 205 L CA -0.244 54.699 54.840 0.170 0.000 0.824 205 L CB 0.704 42.849 42.059 0.143 0.000 1.221 205 L HN 0.882 nan 8.230 nan 0.000 0.418 206 C N 6.130 125.453 119.300 0.037 0.000 2.455 206 C HA 0.761 5.221 4.460 -0.000 0.000 0.320 206 C C 0.025 175.029 174.990 0.023 0.000 1.226 206 C CA -1.012 57.915 59.018 -0.152 0.000 1.569 206 C CB 0.987 28.546 27.740 -0.303 0.000 2.200 206 C HN 0.790 nan 8.230 nan 0.000 0.491 207 L N 1.029 122.244 121.223 -0.015 0.000 2.540 207 L HA 0.864 5.204 4.340 -0.000 0.000 0.256 207 L C -1.430 175.472 176.870 0.053 0.000 1.001 207 L CA -0.830 54.067 54.840 0.096 0.000 0.843 207 L CB 1.604 43.750 42.059 0.146 0.000 1.436 207 L HN 0.603 nan 8.230 nan 0.000 0.410 208 L N 1.896 123.175 121.223 0.094 0.000 2.312 208 L HA 0.582 4.922 4.340 -0.000 0.000 0.281 208 L C -1.029 175.932 176.870 0.152 0.000 1.070 208 L CA 0.398 55.292 54.840 0.089 0.000 0.805 208 L CB 0.884 42.987 42.059 0.073 0.000 1.174 208 L HN 0.779 nan 8.230 nan 0.000 0.434 209 H N 4.419 123.495 119.070 0.010 0.000 3.177 209 H HA 0.366 4.922 4.556 -0.000 0.000 0.314 209 H C -1.108 174.225 175.328 0.008 0.000 1.059 209 H CA -0.486 55.570 56.048 0.012 0.000 1.515 209 H CB 0.507 30.275 29.762 0.010 0.000 1.672 209 H HN 0.699 nan 8.280 nan 0.000 0.514 210 E N 3.743 123.817 120.200 -0.209 0.000 2.246 210 E HA -0.191 4.159 4.350 -0.000 0.000 0.211 210 E C 1.211 177.739 176.600 -0.120 0.000 1.278 210 E CA 1.178 57.441 56.400 -0.228 0.000 0.694 210 E CB -2.100 27.355 29.700 -0.410 0.000 1.166 210 E HN 1.194 nan 8.360 nan 0.000 0.370 211 G N 0.113 108.883 108.800 -0.050 0.000 2.249 211 G HA2 -0.446 3.514 3.960 -0.000 0.000 0.269 211 G HA3 -0.446 3.514 3.960 -0.000 0.000 0.269 211 G C 0.371 175.263 174.900 -0.013 0.000 0.979 211 G CA 1.612 46.698 45.100 -0.023 0.000 0.644 211 G HN 0.658 nan 8.290 nan 0.000 0.546 212 K N 0.025 120.414 120.400 -0.019 0.000 2.156 212 K HA 0.711 5.031 4.320 -0.000 0.000 0.271 212 K C 0.033 176.648 176.600 0.025 0.000 0.995 212 K CA -0.906 55.382 56.287 0.002 0.000 0.890 212 K CB 2.093 34.589 32.500 -0.007 0.000 1.073 212 K HN 0.112 nan 8.250 nan 0.000 0.454 213 V N 5.272 125.204 119.914 0.030 0.000 2.732 213 V HA 0.360 4.479 4.120 -0.000 0.000 0.297 213 V C -0.582 175.513 176.094 0.002 0.000 1.060 213 V CA -0.557 61.752 62.300 0.015 0.000 1.038 213 V CB 0.804 32.650 31.823 0.039 0.000 1.003 213 V HN 0.715 nan 8.190 nan 0.000 0.481 214 L N 5.754 126.913 121.223 -0.108 0.000 2.410 214 L HA 0.586 4.926 4.340 -0.000 0.000 0.270 214 L C -0.768 175.879 176.870 -0.372 0.000 0.983 214 L CA -0.594 54.132 54.840 -0.189 0.000 0.822 214 L CB 1.930 43.842 42.059 -0.245 0.000 1.285 214 L HN 0.590 nan 8.230 nan 0.000 0.409 215 H N 2.765 121.691 119.070 -0.240 0.000 2.511 215 H HA 0.377 4.933 4.556 -0.000 0.000 0.328 215 H C -1.447 173.739 175.328 -0.236 0.000 1.044 215 H CA -0.497 55.460 56.048 -0.151 0.000 1.212 215 H CB 1.919 31.649 29.762 -0.053 0.000 1.428 215 H HN 0.349 nan 8.280 nan 0.000 0.483 216 Y N 1.676 122.025 120.300 0.082 0.000 2.331 216 Y HA 0.224 4.774 4.550 -0.000 0.000 0.334 216 Y C 0.722 176.664 175.900 0.069 0.000 0.960 216 Y CA -0.772 57.351 58.100 0.039 0.000 1.130 216 Y CB 1.253 39.684 38.460 -0.049 0.000 1.164 216 Y HN 0.451 nan 8.280 nan 0.000 0.458 217 R N 3.495 124.146 120.500 0.252 0.000 2.543 217 R HA 0.507 4.847 4.340 -0.000 0.000 0.277 217 R C -1.086 175.314 176.300 0.166 0.000 1.074 217 R CA 0.073 56.284 56.100 0.185 0.000 1.076 217 R CB 0.356 30.742 30.300 0.143 0.000 0.993 217 R HN 0.724 nan 8.270 nan 0.000 0.459 218 I N 3.596 124.275 120.570 0.181 0.000 2.509 218 I HA 0.292 4.462 4.170 -0.000 0.000 0.293 218 I C -1.215 175.021 176.117 0.200 0.000 1.020 218 I CA -0.865 60.543 61.300 0.180 0.000 1.088 218 I CB 2.224 40.349 38.000 0.208 0.000 1.267 218 I HN 0.684 nan 8.210 nan 0.000 0.430 219 D N 4.417 124.916 120.400 0.165 0.000 2.857 219 D HA 0.231 4.871 4.640 -0.000 0.000 0.227 219 D C -0.832 175.547 176.300 0.132 0.000 1.192 219 D CA -0.926 53.162 54.000 0.147 0.000 0.857 219 D CB 1.507 42.368 40.800 0.102 0.000 1.645 219 D HN 0.307 nan 8.370 nan 0.000 0.482 220 K N 1.741 122.219 120.400 0.130 0.000 2.250 220 K HA 0.220 4.540 4.320 -0.000 0.000 0.285 220 K C -0.341 176.294 176.600 0.058 0.000 1.097 220 K CA -0.601 55.744 56.287 0.096 0.000 0.913 220 K CB 0.268 32.835 32.500 0.112 0.000 1.179 220 K HN 0.467 nan 8.250 nan 0.000 0.462 221 D N 4.153 124.578 120.400 0.042 0.000 2.369 221 D HA 0.006 4.646 4.640 -0.000 0.000 0.241 221 D C 1.363 177.672 176.300 0.015 0.000 1.271 221 D CA 0.452 54.468 54.000 0.028 0.000 0.942 221 D CB 0.494 41.307 40.800 0.022 0.000 1.129 221 D HN 0.462 nan 8.370 nan 0.000 0.476 222 K N -0.150 120.258 120.400 0.013 0.000 2.184 222 K HA -0.216 4.104 4.320 -0.000 0.000 0.210 222 K C 2.021 178.620 176.600 -0.001 0.000 1.048 222 K CA 2.768 59.059 56.287 0.007 0.000 0.931 222 K CB -1.987 30.517 32.500 0.008 0.000 0.718 222 K HN 0.716 nan 8.250 nan 0.000 0.465 223 T N -1.886 112.663 114.554 -0.009 0.000 3.100 223 T HA 0.377 4.727 4.350 -0.000 0.000 0.253 223 T C 1.489 176.168 174.700 -0.035 0.000 1.118 223 T CA 0.696 62.782 62.100 -0.023 0.000 1.058 223 T CB 0.170 69.017 68.868 -0.034 0.000 0.953 223 T HN 1.448 nan 8.240 nan 0.000 0.515 224 G N 1.917 110.704 108.800 -0.022 0.000 2.140 224 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.211 224 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.211 224 G C -0.197 174.679 174.900 -0.040 0.000 1.013 224 G CA -0.514 44.573 45.100 -0.022 0.000 0.705 224 G HN 0.465 nan 8.290 nan 0.000 0.508 225 K N 0.435 120.814 120.400 -0.036 0.000 2.425 225 K HA 0.480 4.800 4.320 -0.000 0.000 0.259 225 K C 0.142 176.748 176.600 0.011 0.000 0.978 225 K CA -0.978 55.279 56.287 -0.050 0.000 0.883 225 K CB 1.475 33.911 32.500 -0.108 0.000 1.110 225 K HN 0.060 nan 8.250 nan 0.000 0.436 226 L N 2.427 123.671 121.223 0.034 0.000 2.490 226 L HA 0.072 4.412 4.340 -0.000 0.000 0.274 226 L C 0.558 177.514 176.870 0.142 0.000 1.201 226 L CA 0.709 55.594 54.840 0.075 0.000 0.869 226 L CB 0.229 42.296 42.059 0.013 0.000 1.123 226 L HN 0.773 nan 8.230 nan 0.000 0.484 227 S N 2.265 118.048 115.700 0.137 0.000 2.602 227 S HA 0.480 4.950 4.470 -0.000 0.000 0.301 227 S C -0.679 173.999 174.600 0.130 0.000 1.091 227 S CA -1.009 57.297 58.200 0.176 0.000 0.895 227 S CB -0.156 63.126 63.200 0.137 0.000 1.090 227 S HN 0.359 nan 8.310 nan 0.000 0.449 228 I N 2.715 123.362 120.570 0.130 0.000 2.892 228 I HA 0.215 4.384 4.170 -0.000 0.000 0.287 228 I C -1.983 174.181 176.117 0.078 0.000 1.205 228 I CA -1.651 59.696 61.300 0.078 0.000 1.409 228 I CB 0.451 38.445 38.000 -0.010 0.000 1.367 228 I HN 0.468 nan 8.210 nan 0.000 0.597 229 P HA -0.050 nan 4.420 nan 0.000 0.262 229 P C -0.358 176.976 177.300 0.056 0.000 1.182 229 P CA 0.397 63.538 63.100 0.067 0.000 0.761 229 P CB 0.280 32.023 31.700 0.072 0.000 0.795 230 E N -0.278 119.953 120.200 0.053 0.000 2.791 230 E HA -0.168 4.182 4.350 -0.000 0.000 0.271 230 E C 0.519 177.151 176.600 0.054 0.000 1.044 230 E CA 1.197 57.624 56.400 0.046 0.000 0.814 230 E CB -1.655 28.069 29.700 0.041 0.000 1.400 230 E HN 0.710 nan 8.360 nan 0.000 0.423 231 G N 0.522 109.368 108.800 0.078 0.000 2.630 231 G HA2 0.490 4.450 3.960 -0.000 0.000 0.296 231 G HA3 0.490 4.450 3.960 -0.000 0.000 0.296 231 G C -0.278 174.680 174.900 0.096 0.000 1.285 231 G CA -0.326 44.847 45.100 0.121 0.000 0.958 231 G HN 0.067 nan 8.290 nan 0.000 0.479 232 K N -0.158 120.275 120.400 0.055 0.000 2.457 232 K HA 0.090 4.410 4.320 -0.000 0.000 0.269 232 K C -0.280 176.282 176.600 -0.063 0.000 0.969 232 K CA 0.674 56.891 56.287 -0.117 0.000 0.921 232 K CB 0.321 32.590 32.500 -0.384 0.000 0.940 232 K HN 0.334 nan 8.250 nan 0.000 0.517 233 K N 2.096 122.347 120.400 -0.249 0.000 2.270 233 K HA 0.369 4.689 4.320 -0.000 0.000 0.255 233 K C -1.173 175.196 176.600 -0.386 0.000 0.936 233 K CA -0.723 55.484 56.287 -0.133 0.000 0.809 233 K CB 1.155 33.597 32.500 -0.096 0.000 1.131 233 K HN 0.303 nan 8.250 nan 0.000 0.427 234 F N 0.491 120.345 119.950 -0.160 0.000 2.546 234 F HA 0.205 4.732 4.527 -0.000 0.000 0.320 234 F C 1.128 176.795 175.800 -0.223 0.000 1.076 234 F CA -1.056 56.831 58.000 -0.188 0.000 0.928 234 F CB 1.402 40.321 39.000 -0.136 0.000 1.189 234 F HN 0.487 nan 8.300 nan 0.000 0.465 235 D N -0.183 120.169 120.400 -0.080 0.000 2.103 235 D HA -0.033 4.607 4.640 -0.000 0.000 0.199 235 D C 1.197 177.411 176.300 -0.143 0.000 0.978 235 D CA 1.667 55.565 54.000 -0.170 0.000 0.829 235 D CB 0.171 40.837 40.800 -0.224 0.000 0.981 235 D HN 0.633 nan 8.370 nan 0.000 0.464 236 T N -3.209 111.280 114.554 -0.108 0.000 2.762 236 T HA 0.475 4.825 4.350 -0.000 0.000 0.272 236 T C 1.084 175.692 174.700 -0.153 0.000 0.982 236 T CA -0.727 61.238 62.100 -0.225 0.000 1.013 236 T CB 0.648 69.231 68.868 -0.474 0.000 1.309 236 T HN -0.102 nan 8.240 nan 0.000 0.572 237 L N -0.609 120.488 121.223 -0.211 0.000 2.269 237 L HA 0.227 4.567 4.340 -0.000 0.000 0.200 237 L C 2.772 179.596 176.870 -0.078 0.000 1.069 237 L CA 0.280 55.002 54.840 -0.196 0.000 0.804 237 L CB -0.616 41.383 42.059 -0.100 0.000 0.987 237 L HN 0.843 nan 8.230 nan 0.000 0.468 238 W N 2.190 123.443 121.300 -0.079 0.000 2.290 238 W HA -0.295 4.365 4.660 -0.000 0.000 0.318 238 W C 1.964 178.444 176.519 -0.064 0.000 1.248 238 W CA 1.630 59.017 57.345 0.069 0.000 1.263 238 W CB -1.441 28.040 29.460 0.035 0.000 1.147 238 W HN 0.262 nan 8.180 nan 0.000 0.494 239 Q N 0.614 120.735 119.800 0.534 0.000 2.020 239 Q HA -0.194 4.146 4.340 -0.000 0.000 0.202 239 Q C 2.661 178.677 176.000 0.026 0.000 0.982 239 Q CA 2.122 58.144 55.803 0.365 0.000 0.838 239 Q CB -0.787 28.261 28.738 0.516 0.000 0.899 239 Q HN 0.470 nan 8.270 nan 0.000 0.423 240 L N 0.417 121.305 121.223 -0.559 0.000 2.013 240 L HA -0.248 4.092 4.340 -0.000 0.000 0.212 240 L C 2.293 178.847 176.870 -0.526 0.000 1.073 240 L CA 1.164 55.206 54.840 -1.331 0.000 0.753 240 L CB -0.252 41.230 42.059 -0.961 0.000 0.890 240 L HN 0.084 nan 8.230 nan 0.000 0.432 241 V N -0.505 119.137 119.914 -0.452 0.000 2.216 241 V HA -0.303 3.817 4.120 -0.000 0.000 0.243 241 V C 2.435 178.374 176.094 -0.259 0.000 1.044 241 V CA 2.029 64.038 62.300 -0.486 0.000 0.995 241 V CB -0.717 30.570 31.823 -0.893 0.000 0.633 241 V HN 0.479 nan 8.190 nan 0.000 0.446 242 E N -0.713 119.399 120.200 -0.147 0.000 2.197 242 E HA -0.334 4.016 4.350 -0.000 0.000 0.205 242 E C 2.083 178.697 176.600 0.023 0.000 1.029 242 E CA 2.143 58.525 56.400 -0.030 0.000 0.828 242 E CB -0.245 29.512 29.700 0.095 0.000 0.737 242 E HN 0.771 nan 8.360 nan 0.000 0.464 243 H N -1.112 117.940 119.070 -0.030 0.000 2.290 243 H HA -0.127 4.429 4.556 -0.000 0.000 0.306 243 H C 1.878 177.203 175.328 -0.006 0.000 1.049 243 H CA 1.611 57.648 56.048 -0.020 0.000 1.288 243 H CB -0.354 29.451 29.762 0.072 0.000 1.406 243 H HN 0.147 nan 8.280 nan 0.000 0.515 244 Y N 0.965 121.175 120.300 -0.151 0.000 2.298 244 Y HA -0.162 4.388 4.550 -0.000 0.000 0.287 244 Y C 3.008 178.742 175.900 -0.276 0.000 1.164 244 Y CA 1.368 59.317 58.100 -0.251 0.000 1.229 244 Y CB -0.427 37.909 38.460 -0.208 0.000 0.977 244 Y HN 0.161 nan 8.280 nan 0.000 0.538 245 S N -1.486 114.141 115.700 -0.121 0.000 2.660 245 S HA -0.109 4.361 4.470 -0.000 0.000 0.223 245 S C 1.209 175.766 174.600 -0.073 0.000 0.963 245 S CA 0.501 58.586 58.200 -0.191 0.000 0.932 245 S CB -0.407 62.653 63.200 -0.232 0.000 0.775 245 S HN 0.633 nan 8.310 nan 0.000 0.531 246 Y N 0.477 120.649 120.300 -0.212 0.000 2.652 246 Y HA 0.510 5.060 4.550 -0.000 0.000 0.274 246 Y C 0.057 175.834 175.900 -0.206 0.000 1.148 246 Y CA -0.155 57.831 58.100 -0.191 0.000 1.219 246 Y CB 0.425 38.775 38.460 -0.183 0.000 1.337 246 Y HN -0.023 nan 8.280 nan 0.000 0.490 247 K N 0.456 120.782 120.400 -0.124 0.000 2.501 247 K HA 0.579 4.899 4.320 -0.000 0.000 0.252 247 K C 0.332 176.878 176.600 -0.092 0.000 0.934 247 K CA 0.244 56.424 56.287 -0.178 0.000 0.797 247 K CB 2.140 34.616 32.500 -0.040 0.000 1.270 247 K HN 0.108 nan 8.250 nan 0.000 0.431 248 A N 2.395 125.187 122.820 -0.047 0.000 1.883 248 A HA -0.162 4.158 4.320 -0.000 0.000 0.217 248 A C 0.660 178.339 177.584 0.159 0.000 1.186 248 A CA 2.108 54.164 52.037 0.031 0.000 0.624 248 A CB -0.608 18.376 19.000 -0.026 0.000 0.822 248 A HN 1.023 nan 8.150 nan 0.000 0.444 249 D N -2.846 117.606 120.400 0.087 0.000 2.701 249 D HA -0.120 4.520 4.640 -0.000 0.000 0.235 249 D C 0.912 177.320 176.300 0.180 0.000 1.155 249 D CA 2.063 56.142 54.000 0.131 0.000 0.649 249 D CB -1.400 39.479 40.800 0.132 0.000 1.050 249 D HN 1.390 nan 8.370 nan 0.000 0.425 250 G N -1.998 106.851 108.800 0.081 0.000 2.391 250 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.204 250 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.204 250 G C 0.568 175.427 174.900 -0.070 0.000 1.012 250 G CA -0.009 45.104 45.100 0.021 0.000 0.651 250 G HN 0.477 nan 8.290 nan 0.000 0.494 251 L N 1.219 122.362 121.223 -0.133 0.000 2.473 251 L HA 0.235 4.575 4.340 -0.000 0.000 0.265 251 L C 1.934 178.776 176.870 -0.048 0.000 1.243 251 L CA -0.683 54.031 54.840 -0.210 0.000 0.822 251 L CB 0.162 42.071 42.059 -0.250 0.000 1.101 251 L HN 0.051 nan 8.230 nan 0.000 0.507 252 L N 0.465 121.693 121.223 0.007 0.000 2.552 252 L HA 0.119 4.459 4.340 -0.000 0.000 0.227 252 L C 0.761 177.474 176.870 -0.263 0.000 1.146 252 L CA 1.145 55.898 54.840 -0.144 0.000 0.858 252 L CB -0.823 41.082 42.059 -0.257 0.000 0.969 252 L HN 0.689 nan 8.230 nan 0.000 0.451 253 R N -2.046 118.349 120.500 -0.175 0.000 2.741 253 R HA 0.316 4.656 4.340 -0.000 0.000 0.274 253 R C -1.775 174.468 176.300 -0.096 0.000 1.029 253 R CA -0.553 55.463 56.100 -0.140 0.000 0.880 253 R CB 1.522 31.733 30.300 -0.147 0.000 1.264 253 R HN -0.280 nan 8.270 nan 0.000 0.465 254 V N 3.532 123.394 119.914 -0.087 0.000 2.472 254 V HA 0.406 4.526 4.120 -0.000 0.000 0.290 254 V C 0.235 176.254 176.094 -0.126 0.000 1.037 254 V CA -0.819 61.419 62.300 -0.104 0.000 0.908 254 V CB 1.284 33.036 31.823 -0.119 0.000 0.985 254 V HN 0.658 nan 8.190 nan 0.000 0.454 255 L N 6.123 127.203 121.223 -0.237 0.000 2.554 255 L HA 0.072 4.412 4.340 -0.000 0.000 0.293 255 L C 1.423 178.194 176.870 -0.166 0.000 1.252 255 L CA 1.249 55.837 54.840 -0.420 0.000 0.862 255 L CB 0.500 41.966 42.059 -0.988 0.000 1.113 255 L HN 1.055 nan 8.230 nan 0.000 0.510 256 T N -0.477 114.147 114.554 0.117 0.000 3.426 256 T HA 0.240 4.590 4.350 -0.000 0.000 0.195 256 T C 0.181 175.124 174.700 0.405 0.000 0.963 256 T CA 0.408 62.629 62.100 0.202 0.000 1.154 256 T CB 0.408 69.372 68.868 0.160 0.000 1.377 256 T HN 0.428 nan 8.240 nan 0.000 0.342 257 V N 2.064 122.216 119.914 0.397 0.000 2.680 257 V HA 0.746 4.866 4.120 -0.000 0.000 0.309 257 V C -3.060 172.941 176.094 -0.155 0.000 1.052 257 V CA -2.960 59.472 62.300 0.220 0.000 0.908 257 V CB 1.995 33.876 31.823 0.097 0.000 1.001 257 V HN 0.425 nan 8.190 nan 0.000 0.431 258 P HA 0.095 nan 4.420 nan 0.000 0.263 258 P C 0.533 177.666 177.300 -0.279 0.000 1.247 258 P CA 0.139 62.944 63.100 -0.492 0.000 0.876 258 P CB -0.089 31.557 31.700 -0.090 0.000 0.928 259 C N 4.996 124.113 119.300 -0.305 0.000 2.692 259 C HA 0.011 4.471 4.460 -0.000 0.000 0.409 259 C C 0.917 175.946 174.990 0.065 0.000 1.284 259 C CA -0.166 58.815 59.018 -0.062 0.000 1.909 259 C CB -0.730 27.015 27.740 0.008 0.000 2.713 259 C HN 0.511 nan 8.230 nan 0.000 0.649 260 Q N 2.628 122.470 119.800 0.070 0.000 2.373 260 Q HA 0.434 4.774 4.340 -0.000 0.000 0.255 260 Q C 0.270 176.328 176.000 0.096 0.000 0.980 260 Q CA 0.472 56.323 55.803 0.079 0.000 0.882 260 Q CB 1.061 29.809 28.738 0.017 0.000 1.249 260 Q HN 0.947 nan 8.270 nan 0.000 0.438 261 K N 3.173 123.646 120.400 0.123 0.000 2.164 261 K HA 0.459 4.779 4.320 -0.000 0.000 0.258 261 K C 0.412 176.953 176.600 -0.100 0.000 0.951 261 K CA -0.657 55.592 56.287 -0.064 0.000 0.844 261 K CB 0.454 33.039 32.500 0.141 0.000 1.099 261 K HN 0.592 nan 8.250 nan 0.000 0.435 262 I N 0.000 120.469 120.570 -0.168 0.000 2.984 262 I HA 0.000 4.170 4.170 -0.000 0.000 0.288 262 I CA 0.000 61.237 61.300 -0.105 0.000 1.566 262 I CB 0.000 37.934 38.000 -0.111 0.000 1.214 262 I HN 0.000 nan 8.210 nan 0.000 0.494