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 3eff_1_D DATA FIRST_RESID 1 DATA SEQUENCE EVQLVESGGG LVQPGGSLRL ScAASGFNIS SYSIHWVRQA PGKGLEWVAS DATA SEQUENCE ISSYYSSTYY ADSVKGRFTI SADTSKNTAY LQMNSLRAED TAVYYcARQP DATA SEQUENCE SYHMYSWWVA LDYWGQGTLV TVSSASTKGP SVFPLAPSSX XXXXGTAALG DATA SEQUENCE cLVKDYFPEP VTVSWNSGAL TSGVHTFPAV LQSSGLYSLS SVVTVPSSSL DATA SEQUENCE GTQTYIcNVN HKPSNTKVDK KVEP 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 E HA 0.000 nan 4.350 nan 0.000 0.291 1 E C 0.000 176.657 176.600 0.096 0.000 1.382 1 E CA 0.000 56.445 56.400 0.074 0.000 0.976 1 E CB 0.000 29.737 29.700 0.062 0.000 0.812 2 V N 4.676 124.681 119.914 0.151 0.000 2.557 2 V HA 0.017 4.136 4.120 -0.000 0.000 0.301 2 V C 0.286 176.571 176.094 0.319 0.000 1.026 2 V CA 1.199 63.619 62.300 0.200 0.000 1.137 2 V CB 0.319 32.231 31.823 0.148 0.000 0.917 2 V HN 0.695 nan 8.190 nan 0.000 0.484 3 Q N 4.782 124.702 119.800 0.200 0.000 2.685 3 Q HA 0.826 5.165 4.340 -0.000 0.000 0.301 3 Q C -1.940 174.123 176.000 0.104 0.000 0.924 3 Q CA -1.109 54.809 55.803 0.192 0.000 0.755 3 Q CB 2.056 30.853 28.738 0.098 0.000 1.470 3 Q HN 0.426 nan 8.270 nan 0.000 0.434 4 L N 0.746 122.028 121.223 0.098 0.000 2.410 4 L HA 0.673 5.013 4.340 -0.000 0.000 0.270 4 L C -1.290 175.587 176.870 0.012 0.000 0.983 4 L CA -0.915 53.947 54.840 0.038 0.000 0.822 4 L CB 2.701 44.802 42.059 0.070 0.000 1.285 4 L HN 0.586 nan 8.230 nan 0.000 0.409 5 V N 2.022 121.920 119.914 -0.027 0.000 2.266 5 V HA 0.290 4.410 4.120 -0.000 0.000 0.271 5 V C -0.305 175.780 176.094 -0.015 0.000 1.032 5 V CA -0.741 61.550 62.300 -0.015 0.000 0.806 5 V CB 0.891 32.697 31.823 -0.027 0.000 1.052 5 V HN 0.661 nan 8.190 nan 0.000 0.449 6 E N 2.717 122.926 120.200 0.014 0.000 2.360 6 E HA 0.571 4.921 4.350 -0.000 0.000 0.269 6 E C 0.215 176.861 176.600 0.077 0.000 1.022 6 E CA 0.110 56.553 56.400 0.072 0.000 0.887 6 E CB 1.006 30.788 29.700 0.136 0.000 0.990 6 E HN 0.824 nan 8.360 nan 0.000 0.426 7 S N 0.393 116.144 115.700 0.084 0.000 2.596 7 S HA 0.764 5.234 4.470 -0.000 0.000 0.270 7 S C 0.599 175.199 174.600 -0.000 0.000 1.155 7 S CA -0.488 57.727 58.200 0.025 0.000 0.827 7 S CB 1.778 64.971 63.200 -0.012 0.000 1.130 7 S HN 0.829 nan 8.310 nan 0.000 0.467 8 G N -0.007 108.776 108.800 -0.028 0.000 2.259 8 G HA2 0.026 3.986 3.960 -0.000 0.000 0.217 8 G HA3 0.026 3.986 3.960 -0.000 0.000 0.217 8 G C 0.761 175.615 174.900 -0.077 0.000 1.001 8 G CA 0.134 45.198 45.100 -0.060 0.000 0.627 8 G HN 1.696 nan 8.290 nan 0.000 0.501 9 G N 0.220 108.980 108.800 -0.067 0.000 2.760 9 G HA2 0.566 4.526 3.960 -0.000 0.000 0.236 9 G HA3 0.566 4.526 3.960 -0.000 0.000 0.236 9 G C 0.790 175.654 174.900 -0.060 0.000 1.243 9 G CA 1.528 46.580 45.100 -0.080 0.000 0.850 9 G HN 1.821 nan 8.290 nan 0.000 0.595 10 G N -0.791 107.975 108.800 -0.056 0.000 2.392 10 G HA2 0.413 4.373 3.960 -0.000 0.000 0.260 10 G HA3 0.413 4.373 3.960 -0.000 0.000 0.260 10 G C -1.429 173.458 174.900 -0.022 0.000 1.226 10 G CA -0.456 44.622 45.100 -0.037 0.000 0.913 10 G HN 1.004 nan 8.290 nan 0.000 0.483 11 L N 0.469 121.687 121.223 -0.008 0.000 2.334 11 L HA 0.841 5.181 4.340 -0.000 0.000 0.273 11 L C -0.616 176.280 176.870 0.042 0.000 1.013 11 L CA -1.067 53.791 54.840 0.030 0.000 0.816 11 L CB 1.858 43.937 42.059 0.033 0.000 1.278 11 L HN 0.800 nan 8.230 nan 0.000 0.431 12 V N 1.414 121.372 119.914 0.072 0.000 2.852 12 V HA 0.297 4.417 4.120 -0.000 0.000 0.300 12 V C -0.855 175.282 176.094 0.073 0.000 1.205 12 V CA -1.031 61.301 62.300 0.053 0.000 0.940 12 V CB 1.490 33.324 31.823 0.019 0.000 1.047 12 V HN 0.793 nan 8.190 nan 0.000 0.429 13 Q N 3.696 123.530 119.800 0.057 0.000 2.289 13 Q HA 0.289 4.629 4.340 -0.000 0.000 0.273 13 Q C -2.388 173.633 176.000 0.036 0.000 1.029 13 Q CA -1.539 54.291 55.803 0.046 0.000 0.896 13 Q CB 0.315 29.071 28.738 0.029 0.000 1.182 13 Q HN 0.624 nan 8.270 nan 0.000 0.385 14 P HA -0.124 nan 4.420 nan 0.000 0.263 14 P C 0.740 178.053 177.300 0.022 0.000 1.168 14 P CA 1.687 64.806 63.100 0.031 0.000 0.759 14 P CB 0.262 31.974 31.700 0.020 0.000 0.782 15 G N 1.924 110.738 108.800 0.024 0.000 2.850 15 G HA2 -0.187 3.773 3.960 -0.000 0.000 0.207 15 G HA3 -0.187 3.773 3.960 -0.000 0.000 0.207 15 G C 0.659 175.569 174.900 0.016 0.000 1.302 15 G CA 0.169 45.279 45.100 0.016 0.000 0.832 15 G HN 0.855 nan 8.290 nan 0.000 0.543 16 G N 0.264 109.073 108.800 0.015 0.000 2.608 16 G HA2 0.419 4.379 3.960 -0.000 0.000 0.291 16 G HA3 0.419 4.379 3.960 -0.000 0.000 0.291 16 G C 0.152 175.056 174.900 0.006 0.000 1.306 16 G CA 1.325 46.430 45.100 0.009 0.000 1.085 16 G HN 1.428 nan 8.290 nan 0.000 0.619 17 S N -1.311 114.384 115.700 -0.009 0.000 2.541 17 S HA 0.623 5.093 4.470 -0.000 0.000 0.280 17 S C -0.526 174.038 174.600 -0.061 0.000 1.112 17 S CA -0.509 57.675 58.200 -0.027 0.000 0.925 17 S CB 1.686 64.873 63.200 -0.021 0.000 1.067 17 S HN 0.477 nan 8.310 nan 0.000 0.479 18 L N 1.810 122.964 121.223 -0.114 0.000 2.279 18 L HA 0.700 5.040 4.340 -0.000 0.000 0.262 18 L C -0.222 176.518 176.870 -0.216 0.000 1.019 18 L CA -0.870 53.871 54.840 -0.165 0.000 0.823 18 L CB 1.972 43.898 42.059 -0.220 0.000 1.358 18 L HN 0.510 nan 8.230 nan 0.000 0.432 19 R N 1.983 122.361 120.500 -0.203 0.000 2.539 19 R HA 0.526 4.866 4.340 -0.000 0.000 0.295 19 R C -1.766 174.404 176.300 -0.217 0.000 1.138 19 R CA -0.477 55.508 56.100 -0.192 0.000 0.936 19 R CB 1.092 31.350 30.300 -0.070 0.000 1.182 19 R HN 0.555 nan 8.270 nan 0.000 0.459 20 L N 2.037 123.049 121.223 -0.352 0.000 2.375 20 L HA 0.575 4.915 4.340 -0.000 0.000 0.268 20 L C 0.011 176.826 176.870 -0.092 0.000 1.058 20 L CA -0.879 53.791 54.840 -0.283 0.000 0.803 20 L CB 1.966 43.682 42.059 -0.573 0.000 1.212 20 L HN 0.580 nan 8.230 nan 0.000 0.451 21 S N -0.400 115.337 115.700 0.062 0.000 2.542 21 S HA 0.299 4.769 4.470 -0.000 0.000 0.293 21 S C -0.766 173.936 174.600 0.170 0.000 1.089 21 S CA -0.532 57.650 58.200 -0.030 0.000 0.961 21 S CB 1.941 64.951 63.200 -0.316 0.000 1.062 21 S HN 0.703 nan 8.310 nan 0.000 0.483 22 c N 3.530 122.179 118.600 0.082 0.000 2.987 22 c HA 0.681 5.251 4.570 -0.000 0.000 0.262 22 c C 0.858 174.893 174.090 -0.093 0.000 1.531 22 c CA -0.698 55.586 56.329 -0.075 0.000 1.571 22 c CB -2.416 39.908 42.510 -0.311 0.000 2.381 22 c HN 0.975 nan 8.230 nan 0.000 0.519 23 A N 2.374 125.136 122.820 -0.097 0.000 2.572 23 A HA 0.413 4.733 4.320 -0.000 0.000 0.256 23 A C 0.727 178.229 177.584 -0.138 0.000 1.041 23 A CA 1.058 53.030 52.037 -0.107 0.000 0.790 23 A CB -0.071 18.871 19.000 -0.095 0.000 0.947 23 A HN 1.467 nan 8.150 nan 0.000 0.518 24 A N 3.426 126.124 122.820 -0.203 0.000 2.305 24 A HA 0.732 5.052 4.320 -0.000 0.000 0.322 24 A C 0.339 177.625 177.584 -0.497 0.000 1.187 24 A CA 0.141 51.920 52.037 -0.430 0.000 0.825 24 A CB 0.670 19.310 19.000 -0.600 0.000 1.164 24 A HN 1.985 nan 8.150 nan 0.000 0.498 25 S N 0.881 116.256 115.700 -0.543 0.000 2.619 25 S HA 0.728 5.198 4.470 -0.000 0.000 0.280 25 S C 0.370 174.777 174.600 -0.322 0.000 1.150 25 S CA 0.086 58.072 58.200 -0.357 0.000 0.978 25 S CB 1.183 64.280 63.200 -0.172 0.000 1.041 25 S HN 2.538 nan 8.310 nan 0.000 0.485 26 G N 1.665 110.316 108.800 -0.250 0.000 2.391 26 G HA2 -0.067 3.893 3.960 -0.000 0.000 0.204 26 G HA3 -0.067 3.893 3.960 -0.000 0.000 0.204 26 G C -0.298 174.600 174.900 -0.003 0.000 1.012 26 G CA 0.062 45.115 45.100 -0.079 0.000 0.651 26 G HN 1.653 nan 8.290 nan 0.000 0.494 27 F N 0.534 120.463 119.950 -0.036 0.000 2.576 27 F HA 0.836 5.363 4.527 -0.000 0.000 0.313 27 F C -0.741 175.096 175.800 0.063 0.000 1.078 27 F CA -2.276 55.740 58.000 0.026 0.000 0.921 27 F CB 0.772 39.732 39.000 -0.067 0.000 1.232 27 F HN -0.100 nan 8.300 nan 0.000 0.459 28 N N 2.676 121.569 118.700 0.323 0.000 2.430 28 N HA 0.343 5.082 4.740 -0.000 0.000 0.265 28 N C 1.066 176.801 175.510 0.374 0.000 1.100 28 N CA -0.229 52.939 53.050 0.197 0.000 0.961 28 N CB 1.110 39.653 38.487 0.092 0.000 1.075 28 N HN 0.752 nan 8.380 nan 0.000 0.478 29 I N 0.736 121.467 120.570 0.267 0.000 2.163 29 I HA -0.346 3.823 4.170 -0.000 0.000 0.243 29 I C 2.332 178.561 176.117 0.186 0.000 1.085 29 I CA 0.976 62.461 61.300 0.309 0.000 1.347 29 I CB -0.269 37.839 38.000 0.180 0.000 1.044 29 I HN 0.627 nan 8.210 nan 0.000 0.408 30 S N 0.974 116.721 115.700 0.079 0.000 2.451 30 S HA -0.321 4.149 4.470 -0.000 0.000 0.272 30 S C 1.474 176.017 174.600 -0.095 0.000 1.136 30 S CA 2.439 60.624 58.200 -0.026 0.000 1.209 30 S CB -0.602 62.552 63.200 -0.077 0.000 1.130 30 S HN 0.564 nan 8.310 nan 0.000 0.440 31 S N 0.062 115.695 115.700 -0.113 0.000 2.979 31 S HA 0.646 5.115 4.470 -0.000 0.000 0.210 31 S C -0.530 173.928 174.600 -0.238 0.000 1.364 31 S CA -0.797 57.278 58.200 -0.208 0.000 1.208 31 S CB -0.442 62.561 63.200 -0.328 0.000 1.167 31 S HN 0.626 nan 8.310 nan 0.000 0.519 32 Y N 0.189 120.481 120.300 -0.013 0.000 2.788 32 Y HA 0.534 5.084 4.550 -0.000 0.000 0.335 32 Y C -0.741 175.094 175.900 -0.108 0.000 1.287 32 Y CA -1.094 56.959 58.100 -0.078 0.000 1.068 32 Y CB 1.635 40.037 38.460 -0.096 0.000 1.340 32 Y HN 0.413 nan 8.280 nan 0.000 0.449 33 S N 1.842 117.595 115.700 0.088 0.000 2.557 33 S HA 0.666 5.135 4.470 -0.000 0.000 0.291 33 S C -1.596 172.875 174.600 -0.215 0.000 1.116 33 S CA -0.767 57.370 58.200 -0.105 0.000 0.992 33 S CB 1.318 64.382 63.200 -0.227 0.000 1.028 33 S HN 0.425 nan 8.310 nan 0.000 0.484 34 I N 3.583 124.043 120.570 -0.183 0.000 2.440 34 I HA 0.421 4.591 4.170 -0.000 0.000 0.294 34 I C 0.080 176.019 176.117 -0.296 0.000 0.995 34 I CA -0.224 60.947 61.300 -0.215 0.000 1.306 34 I CB 0.935 38.867 38.000 -0.112 0.000 1.407 34 I HN 0.748 nan 8.210 nan 0.000 0.501 35 H N 3.996 122.950 119.070 -0.194 0.000 2.538 35 H HA 0.276 4.832 4.556 -0.000 0.000 0.353 35 H C -1.392 173.799 175.328 -0.227 0.000 1.109 35 H CA -0.462 55.538 56.048 -0.082 0.000 1.192 35 H CB 1.596 31.323 29.762 -0.059 0.000 1.555 35 H HN 0.502 nan 8.280 nan 0.000 0.518 36 W N 3.107 124.474 121.300 0.110 0.000 2.329 36 W HA 0.469 5.129 4.660 -0.000 0.000 0.312 36 W C -0.545 175.985 176.519 0.018 0.000 1.054 36 W CA -0.490 56.887 57.345 0.053 0.000 1.245 36 W CB 1.328 30.811 29.460 0.037 0.000 1.255 36 W HN 0.156 nan 8.180 nan 0.000 0.436 37 V N 5.544 125.635 119.914 0.296 0.000 2.483 37 V HA 0.485 4.605 4.120 -0.000 0.000 0.297 37 V C 0.012 176.289 176.094 0.305 0.000 1.027 37 V CA -1.156 61.311 62.300 0.278 0.000 0.855 37 V CB 1.347 33.312 31.823 0.237 0.000 0.995 37 V HN 0.561 nan 8.190 nan 0.000 0.424 38 R N 3.819 124.367 120.500 0.081 0.000 2.720 38 R HA 0.800 5.140 4.340 -0.000 0.000 0.272 38 R C -0.722 175.560 176.300 -0.029 0.000 0.991 38 R CA -0.879 55.084 56.100 -0.229 0.000 1.010 38 R CB 1.866 31.570 30.300 -0.994 0.000 1.141 38 R HN 0.604 nan 8.270 nan 0.000 0.494 39 Q N 1.758 121.514 119.800 -0.073 0.000 2.337 39 Q HA 0.417 4.757 4.340 -0.000 0.000 0.264 39 Q C -1.001 174.994 176.000 -0.008 0.000 1.007 39 Q CA -0.521 55.313 55.803 0.052 0.000 0.727 39 Q CB 1.980 30.843 28.738 0.207 0.000 1.256 39 Q HN 0.870 nan 8.270 nan 0.000 0.467 40 A N 5.078 127.904 122.820 0.009 0.000 2.614 40 A HA 0.199 4.519 4.320 -0.000 0.000 0.231 40 A C -2.100 175.507 177.584 0.039 0.000 1.076 40 A CA -0.536 51.516 52.037 0.025 0.000 0.767 40 A CB -0.438 18.588 19.000 0.043 0.000 1.012 40 A HN 0.675 nan 8.150 nan 0.000 0.512 41 P HA 0.187 nan 4.420 nan 0.000 0.270 41 P C 0.762 178.091 177.300 0.049 0.000 1.242 41 P CA 1.322 64.451 63.100 0.050 0.000 0.768 41 P CB 0.434 32.178 31.700 0.073 0.000 0.820 42 G N 2.798 111.623 108.800 0.042 0.000 2.166 42 G HA2 -0.284 3.676 3.960 -0.000 0.000 0.260 42 G HA3 -0.284 3.676 3.960 -0.000 0.000 0.260 42 G C 0.376 175.302 174.900 0.043 0.000 0.986 42 G CA 0.537 45.661 45.100 0.041 0.000 0.683 42 G HN 0.558 nan 8.290 nan 0.000 0.527 43 K N -0.772 119.657 120.400 0.048 0.000 2.264 43 K HA 0.634 4.954 4.320 -0.000 0.000 0.272 43 K C 1.607 178.238 176.600 0.051 0.000 1.003 43 K CA -0.300 56.015 56.287 0.047 0.000 1.266 43 K CB 0.357 32.886 32.500 0.049 0.000 1.820 43 K HN 0.176 nan 8.250 nan 0.000 0.818 44 G N 0.366 109.199 108.800 0.055 0.000 2.714 44 G HA2 0.396 4.356 3.960 -0.000 0.000 0.197 44 G HA3 0.396 4.356 3.960 -0.000 0.000 0.197 44 G C -0.950 174.003 174.900 0.088 0.000 1.449 44 G CA -0.571 44.566 45.100 0.061 0.000 1.065 44 G HN 0.259 nan 8.290 nan 0.000 0.575 45 L N 0.177 121.460 121.223 0.100 0.000 2.341 45 L HA 0.539 4.879 4.340 -0.000 0.000 0.278 45 L C -0.600 176.371 176.870 0.168 0.000 1.005 45 L CA -0.471 54.461 54.840 0.154 0.000 0.818 45 L CB 1.990 44.143 42.059 0.157 0.000 1.259 45 L HN 0.637 nan 8.230 nan 0.000 0.418 46 E N 3.133 123.450 120.200 0.194 0.000 2.272 46 E HA 0.197 4.547 4.350 -0.000 0.000 0.269 46 E C -1.799 174.974 176.600 0.288 0.000 0.877 46 E CA -0.762 55.766 56.400 0.213 0.000 0.755 46 E CB 1.901 31.689 29.700 0.147 0.000 1.192 46 E HN 0.497 nan 8.360 nan 0.000 0.422 47 W N 5.288 126.656 121.300 0.113 0.000 2.375 47 W HA 0.438 5.098 4.660 -0.000 0.000 0.336 47 W C -0.799 175.831 176.519 0.184 0.000 1.160 47 W CA -0.196 57.222 57.345 0.123 0.000 1.266 47 W CB 1.184 30.675 29.460 0.053 0.000 1.195 47 W HN 0.366 nan 8.180 nan 0.000 0.599 48 V N 3.017 122.561 119.914 -0.616 0.000 3.927 48 V HA 0.398 4.518 4.120 -0.000 0.000 0.190 48 V C 0.914 176.437 176.094 -0.951 0.000 1.201 48 V CA 0.685 62.672 62.300 -0.521 0.000 1.324 48 V CB -0.653 31.222 31.823 0.086 0.000 1.545 48 V HN 0.746 nan 8.190 nan 0.000 0.534 49 A N -0.521 122.007 122.820 -0.487 0.000 3.179 49 A HA 0.863 5.183 4.320 -0.000 0.000 0.213 49 A C 0.162 177.643 177.584 -0.171 0.000 1.752 49 A CA 0.469 52.328 52.037 -0.297 0.000 0.857 49 A CB 1.154 20.188 19.000 0.056 0.000 1.798 49 A HN 0.794 nan 8.150 nan 0.000 0.606 50 S N -2.442 113.329 115.700 0.120 0.000 2.707 50 S HA 0.460 4.930 4.470 -0.000 0.000 0.268 50 S C -1.957 172.732 174.600 0.148 0.000 1.004 50 S CA 0.215 58.586 58.200 0.286 0.000 0.902 50 S CB 0.052 63.628 63.200 0.627 0.000 1.157 50 S HN 2.102 nan 8.310 nan 0.000 0.468 51 I N 1.687 122.290 120.570 0.054 0.000 2.764 51 I HA 0.273 4.443 4.170 -0.000 0.000 0.282 51 I C -1.594 174.541 176.117 0.030 0.000 1.643 51 I CA -0.025 61.337 61.300 0.104 0.000 1.128 51 I CB 1.124 39.186 38.000 0.104 0.000 1.572 51 I HN 0.551 nan 8.210 nan 0.000 0.423 52 S N 4.678 120.424 115.700 0.076 0.000 2.543 52 S HA 0.176 4.646 4.470 -0.000 0.000 0.299 52 S C 1.084 175.719 174.600 0.059 0.000 1.125 52 S CA -0.135 58.062 58.200 -0.005 0.000 1.098 52 S CB 0.845 63.991 63.200 -0.089 0.000 1.063 52 S HN 0.711 nan 8.310 nan 0.000 0.493 53 S N 1.838 117.578 115.700 0.067 0.000 2.595 53 S HA -0.102 4.368 4.470 -0.000 0.000 0.235 53 S C 1.179 175.848 174.600 0.115 0.000 0.974 53 S CA 0.304 58.557 58.200 0.087 0.000 0.942 53 S CB -0.366 62.880 63.200 0.076 0.000 0.766 53 S HN 0.761 nan 8.310 nan 0.000 0.536 54 Y N 2.103 122.349 120.300 -0.089 0.000 2.190 54 Y HA 0.188 4.738 4.550 -0.000 0.000 0.290 54 Y C 1.007 176.934 175.900 0.045 0.000 1.115 54 Y CA -0.031 57.998 58.100 -0.118 0.000 1.107 54 Y CB -0.767 37.463 38.460 -0.383 0.000 1.033 54 Y HN 0.235 nan 8.280 nan 0.000 0.502 55 Y N 1.434 121.881 120.300 0.245 0.000 2.471 55 Y HA 0.285 4.835 4.550 -0.000 0.000 0.321 55 Y C 1.002 176.964 175.900 0.104 0.000 1.195 55 Y CA -0.305 57.851 58.100 0.094 0.000 1.272 55 Y CB -1.288 37.156 38.460 -0.026 0.000 1.097 55 Y HN 0.016 nan 8.280 nan 0.000 0.507 56 S N 1.584 117.434 115.700 0.250 0.000 3.275 56 S HA -0.085 4.385 4.470 -0.000 0.000 0.385 56 S C 0.040 174.722 174.600 0.135 0.000 0.887 56 S CA 0.846 59.141 58.200 0.157 0.000 1.346 56 S CB -1.167 62.109 63.200 0.128 0.000 0.955 56 S HN 0.692 nan 8.310 nan 0.000 0.587 57 S N 0.406 116.187 115.700 0.135 0.000 2.547 57 S HA 0.840 5.310 4.470 -0.000 0.000 0.270 57 S C -0.598 174.055 174.600 0.088 0.000 1.150 57 S CA -0.090 58.163 58.200 0.088 0.000 0.850 57 S CB 2.326 65.614 63.200 0.147 0.000 1.118 57 S HN 1.089 nan 8.310 nan 0.000 0.461 58 T N -0.295 114.204 114.554 -0.091 0.000 2.887 58 T HA 0.851 5.201 4.350 -0.000 0.000 0.292 58 T C -1.804 172.700 174.700 -0.326 0.000 1.087 58 T CA -0.544 61.516 62.100 -0.066 0.000 1.009 58 T CB 1.275 70.090 68.868 -0.088 0.000 1.203 58 T HN 0.787 nan 8.240 nan 0.000 0.518 59 Y N -0.911 119.244 120.300 -0.241 0.000 2.581 59 Y HA 0.666 5.216 4.550 -0.000 0.000 0.337 59 Y C -1.270 174.431 175.900 -0.332 0.000 1.108 59 Y CA -1.193 56.886 58.100 -0.035 0.000 1.033 59 Y CB 1.851 40.484 38.460 0.288 0.000 1.318 59 Y HN 0.802 nan 8.280 nan 0.000 0.459 60 Y N -0.084 120.477 120.300 0.435 0.000 2.588 60 Y HA 0.764 5.314 4.550 -0.000 0.000 0.343 60 Y C 0.147 176.212 175.900 0.276 0.000 1.065 60 Y CA -1.472 56.719 58.100 0.152 0.000 1.038 60 Y CB 1.766 40.279 38.460 0.088 0.000 1.297 60 Y HN 0.765 nan 8.280 nan 0.000 0.467 61 A N 0.544 123.481 122.820 0.196 0.000 2.280 61 A HA 0.238 4.558 4.320 -0.000 0.000 0.268 61 A C 0.520 178.263 177.584 0.265 0.000 1.111 61 A CA -0.049 52.245 52.037 0.428 0.000 0.814 61 A CB 0.153 19.313 19.000 0.267 0.000 1.093 61 A HN 0.870 nan 8.150 nan 0.000 0.498 62 D N -0.012 120.520 120.400 0.220 0.000 2.120 62 D HA -0.091 4.549 4.640 -0.000 0.000 0.202 62 D C 2.203 178.530 176.300 0.045 0.000 0.972 62 D CA 1.907 55.981 54.000 0.124 0.000 0.837 62 D CB -0.483 40.384 40.800 0.110 0.000 0.989 62 D HN 0.612 nan 8.370 nan 0.000 0.469 63 S N 0.020 115.748 115.700 0.046 0.000 2.535 63 S HA -0.096 4.374 4.470 -0.000 0.000 0.259 63 S C 0.732 175.254 174.600 -0.130 0.000 0.977 63 S CA 0.151 58.342 58.200 -0.016 0.000 0.962 63 S CB -0.559 62.653 63.200 0.019 0.000 0.742 63 S HN 0.142 nan 8.310 nan 0.000 0.530 64 V N -1.237 118.579 119.914 -0.163 0.000 2.950 64 V HA 0.704 4.824 4.120 -0.000 0.000 0.295 64 V C -0.584 175.363 176.094 -0.246 0.000 1.297 64 V CA -0.284 61.804 62.300 -0.354 0.000 0.962 64 V CB 2.098 33.492 31.823 -0.715 0.000 1.081 64 V HN 0.259 nan 8.190 nan 0.000 0.432 65 K N 3.899 124.136 120.400 -0.272 0.000 2.941 65 K HA 0.412 4.732 4.320 -0.000 0.000 0.249 65 K C 1.492 177.932 176.600 -0.267 0.000 2.165 65 K CA 0.679 56.814 56.287 -0.252 0.000 1.282 65 K CB -0.030 32.394 32.500 -0.126 0.000 2.449 65 K HN 0.882 nan 8.250 nan 0.000 0.426 66 G N 1.264 109.959 108.800 -0.175 0.000 2.586 66 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.215 66 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.215 66 G C 1.129 175.951 174.900 -0.129 0.000 1.128 66 G CA 0.625 45.644 45.100 -0.135 0.000 0.774 66 G HN 0.195 nan 8.290 nan 0.000 0.543 67 R N -1.062 119.336 120.500 -0.170 0.000 2.038 67 R HA 0.212 4.552 4.340 -0.000 0.000 0.214 67 R C 0.321 176.682 176.300 0.101 0.000 1.249 67 R CA -0.058 55.994 56.100 -0.080 0.000 1.025 67 R CB -0.200 29.998 30.300 -0.170 0.000 0.911 67 R HN 0.206 nan 8.270 nan 0.000 0.456 68 F N 1.659 121.502 119.950 -0.178 0.000 2.410 68 F HA 0.222 4.749 4.527 -0.000 0.000 0.334 68 F C 0.381 176.057 175.800 -0.207 0.000 1.134 68 F CA -0.404 57.507 58.000 -0.148 0.000 1.227 68 F CB 0.799 39.766 39.000 -0.056 0.000 1.194 68 F HN -0.085 nan 8.300 nan 0.000 0.571 69 T N 4.002 118.652 114.554 0.159 0.000 2.949 69 T HA 0.449 4.799 4.350 -0.000 0.000 0.300 69 T C -0.469 174.387 174.700 0.260 0.000 0.988 69 T CA -0.419 61.791 62.100 0.183 0.000 0.993 69 T CB 1.549 70.458 68.868 0.069 0.000 0.984 69 T HN 0.480 nan 8.240 nan 0.000 0.442 70 I N 3.267 124.096 120.570 0.432 0.000 2.566 70 I HA 0.753 4.923 4.170 -0.000 0.000 0.303 70 I C -0.111 176.099 176.117 0.155 0.000 0.983 70 I CA 0.117 61.543 61.300 0.210 0.000 1.235 70 I CB 0.990 39.061 38.000 0.119 0.000 1.386 70 I HN 0.854 nan 8.210 nan 0.000 0.494 71 S N 5.203 120.983 115.700 0.132 0.000 2.611 71 S HA 0.902 5.372 4.470 -0.000 0.000 0.268 71 S C -1.232 173.417 174.600 0.081 0.000 1.156 71 S CA -0.502 57.738 58.200 0.067 0.000 0.817 71 S CB 1.434 64.622 63.200 -0.019 0.000 1.122 71 S HN 1.062 nan 8.310 nan 0.000 0.466 72 A N 0.488 123.319 122.820 0.020 0.000 2.572 72 A HA 0.777 5.097 4.320 -0.000 0.000 0.295 72 A C -1.947 175.616 177.584 -0.036 0.000 1.072 72 A CA -0.461 51.611 52.037 0.057 0.000 0.691 72 A CB 1.839 20.913 19.000 0.124 0.000 1.291 72 A HN 0.858 nan 8.150 nan 0.000 0.404 73 D N 1.801 122.202 120.400 0.001 0.000 2.461 73 D HA 0.305 4.945 4.640 -0.000 0.000 0.240 73 D C 1.063 177.399 176.300 0.060 0.000 1.094 73 D CA 0.357 54.350 54.000 -0.013 0.000 0.868 73 D CB 1.314 42.087 40.800 -0.045 0.000 1.062 73 D HN 0.524 nan 8.370 nan 0.000 0.530 74 T N -0.042 114.533 114.554 0.035 0.000 3.118 74 T HA -0.108 4.242 4.350 -0.000 0.000 0.260 74 T C 1.841 176.556 174.700 0.025 0.000 1.139 74 T CA 0.954 63.075 62.100 0.035 0.000 1.085 74 T CB -0.057 68.821 68.868 0.018 0.000 0.934 74 T HN 0.276 nan 8.240 nan 0.000 0.518 75 S N 2.039 117.753 115.700 0.023 0.000 2.348 75 S HA -0.096 4.374 4.470 -0.000 0.000 0.221 75 S C 1.506 176.121 174.600 0.025 0.000 1.033 75 S CA 0.384 58.595 58.200 0.018 0.000 1.010 75 S CB -0.299 62.911 63.200 0.016 0.000 0.891 75 S HN 0.652 nan 8.310 nan 0.000 0.442 76 K N 1.187 121.616 120.400 0.048 0.000 3.290 76 K HA 0.325 4.645 4.320 -0.000 0.000 0.271 76 K C -0.150 176.474 176.600 0.040 0.000 1.071 76 K CA -0.060 56.257 56.287 0.050 0.000 1.609 76 K CB -0.249 32.307 32.500 0.093 0.000 2.191 76 K HN 0.354 nan 8.250 nan 0.000 0.698 77 N N 0.282 119.009 118.700 0.046 0.000 2.824 77 N HA 0.151 4.891 4.740 -0.000 0.000 0.224 77 N C -2.205 173.323 175.510 0.031 0.000 1.418 77 N CA -0.040 53.019 53.050 0.016 0.000 0.743 77 N CB 0.875 39.329 38.487 -0.056 0.000 1.395 77 N HN 0.446 nan 8.380 nan 0.000 0.548 78 T N -0.165 114.471 114.554 0.137 0.000 2.830 78 T HA 0.756 5.106 4.350 -0.000 0.000 0.322 78 T C -1.419 173.494 174.700 0.355 0.000 1.501 78 T CA -0.708 61.495 62.100 0.172 0.000 1.036 78 T CB 1.489 70.396 68.868 0.064 0.000 1.379 78 T HN 0.286 nan 8.240 nan 0.000 0.493 79 A N 1.441 124.458 122.820 0.328 0.000 2.330 79 A HA 0.799 5.119 4.320 -0.000 0.000 0.313 79 A C -1.438 176.546 177.584 0.667 0.000 1.124 79 A CA -0.761 51.551 52.037 0.458 0.000 0.774 79 A CB 0.693 19.863 19.000 0.284 0.000 1.198 79 A HN 0.823 nan 8.150 nan 0.000 0.465 80 Y N 2.177 122.623 120.300 0.244 0.000 2.335 80 Y HA 0.518 5.068 4.550 -0.000 0.000 0.338 80 Y C 0.003 175.917 175.900 0.023 0.000 0.977 80 Y CA -0.854 57.348 58.100 0.170 0.000 1.114 80 Y CB 1.790 40.282 38.460 0.053 0.000 1.182 80 Y HN 0.671 nan 8.280 nan 0.000 0.463 81 L N 4.110 125.210 121.223 -0.205 0.000 2.289 81 L HA 0.377 4.717 4.340 -0.000 0.000 0.285 81 L C -0.576 176.006 176.870 -0.480 0.000 1.049 81 L CA -0.701 53.755 54.840 -0.641 0.000 0.804 81 L CB 1.273 42.285 42.059 -1.745 0.000 1.195 81 L HN 0.678 nan 8.230 nan 0.000 0.428 82 Q N 5.832 125.444 119.800 -0.315 0.000 2.462 82 Q HA 0.354 4.694 4.340 -0.000 0.000 0.247 82 Q C -1.005 174.814 176.000 -0.303 0.000 1.044 82 Q CA -0.491 55.169 55.803 -0.239 0.000 0.803 82 Q CB 0.842 29.530 28.738 -0.084 0.000 1.190 82 Q HN 0.572 nan 8.270 nan 0.000 0.507 83 M N 2.470 121.782 119.600 -0.480 0.000 2.245 83 M HA 0.323 4.803 4.480 -0.000 0.000 0.330 83 M C -0.274 175.995 176.300 -0.051 0.000 1.098 83 M CA 0.222 55.256 55.300 -0.444 0.000 1.172 83 M CB 0.354 32.637 32.600 -0.528 0.000 1.467 83 M HN 0.588 nan 8.290 nan 0.000 0.454 84 N N -0.343 118.457 118.700 0.167 0.000 2.504 84 N HA 0.197 4.937 4.740 -0.000 0.000 0.268 84 N C -1.044 174.522 175.510 0.094 0.000 1.184 84 N CA -0.197 52.905 53.050 0.087 0.000 0.875 84 N CB 1.850 40.370 38.487 0.055 0.000 1.630 84 N HN 0.673 nan 8.380 nan 0.000 0.486 85 S N 0.142 115.868 115.700 0.043 0.000 3.631 85 S HA -0.199 4.271 4.470 -0.000 0.000 0.366 85 S C 0.274 174.902 174.600 0.046 0.000 0.993 85 S CA 0.210 58.426 58.200 0.027 0.000 1.167 85 S CB -1.574 61.628 63.200 0.003 0.000 0.909 85 S HN 0.416 nan 8.310 nan 0.000 0.478 86 L N 0.869 122.134 121.223 0.070 0.000 2.540 86 L HA 0.143 4.482 4.340 -0.000 0.000 0.276 86 L C 1.029 177.938 176.870 0.064 0.000 1.212 86 L CA 0.659 55.557 54.840 0.096 0.000 0.893 86 L CB 0.237 42.346 42.059 0.084 0.000 1.138 86 L HN 0.357 nan 8.230 nan 0.000 0.491 87 R N 2.088 122.630 120.500 0.069 0.000 2.598 87 R HA 0.427 4.767 4.340 -0.000 0.000 0.279 87 R C 0.939 177.279 176.300 0.066 0.000 0.984 87 R CA 0.021 56.149 56.100 0.047 0.000 0.999 87 R CB 1.559 31.874 30.300 0.025 0.000 1.114 87 R HN 0.747 nan 8.270 nan 0.000 0.493 88 A N 2.594 125.444 122.820 0.051 0.000 2.032 88 A HA -0.190 4.130 4.320 -0.000 0.000 0.221 88 A C 1.190 178.820 177.584 0.077 0.000 1.165 88 A CA 1.745 53.817 52.037 0.058 0.000 0.645 88 A CB -0.319 18.701 19.000 0.033 0.000 0.807 88 A HN 0.832 nan 8.150 nan 0.000 0.453 89 E N 0.134 120.376 120.200 0.070 0.000 2.489 89 E HA 0.026 4.376 4.350 -0.000 0.000 0.193 89 E C 0.477 177.141 176.600 0.108 0.000 1.057 89 E CA 0.261 56.708 56.400 0.077 0.000 0.866 89 E CB 0.081 29.812 29.700 0.053 0.000 0.916 89 E HN 0.468 nan 8.360 nan 0.000 0.500 90 D N 0.089 120.576 120.400 0.144 0.000 2.340 90 D HA -0.006 4.633 4.640 -0.000 0.000 0.220 90 D C -0.140 176.328 176.300 0.281 0.000 1.039 90 D CA 0.362 54.503 54.000 0.236 0.000 0.866 90 D CB 0.183 41.161 40.800 0.297 0.000 0.913 90 D HN 0.018 nan 8.370 nan 0.000 0.523 91 T N 1.352 116.027 114.554 0.202 0.000 2.817 91 T HA 0.454 4.804 4.350 -0.000 0.000 0.295 91 T C 0.274 175.078 174.700 0.174 0.000 0.958 91 T CA 0.084 62.306 62.100 0.203 0.000 1.157 91 T CB 0.954 69.930 68.868 0.180 0.000 0.898 91 T HN 0.179 nan 8.240 nan 0.000 0.536 92 A N 3.082 126.022 122.820 0.199 0.000 2.375 92 A HA 0.547 4.867 4.320 -0.000 0.000 0.299 92 A C -1.426 176.215 177.584 0.094 0.000 1.044 92 A CA -0.864 51.222 52.037 0.081 0.000 0.585 92 A CB 0.489 19.456 19.000 -0.055 0.000 1.438 92 A HN 0.576 nan 8.150 nan 0.000 0.574 93 V N 0.724 120.604 119.914 -0.057 0.000 2.364 93 V HA 0.492 4.612 4.120 -0.000 0.000 0.272 93 V C -1.210 174.727 176.094 -0.262 0.000 1.036 93 V CA -0.162 62.057 62.300 -0.135 0.000 0.880 93 V CB 0.259 31.918 31.823 -0.273 0.000 0.991 93 V HN 0.603 nan 8.190 nan 0.000 0.460 94 Y N 4.692 124.893 120.300 -0.165 0.000 2.385 94 Y HA 0.569 5.119 4.550 -0.000 0.000 0.341 94 Y C 0.091 176.007 175.900 0.027 0.000 0.965 94 Y CA -0.684 57.421 58.100 0.008 0.000 1.180 94 Y CB 0.574 39.110 38.460 0.126 0.000 1.139 94 Y HN 0.550 nan 8.280 nan 0.000 0.502 95 Y N 1.233 121.737 120.300 0.339 0.000 2.344 95 Y HA 0.466 5.016 4.550 -0.000 0.000 0.330 95 Y C 0.545 176.456 175.900 0.017 0.000 1.330 95 Y CA -1.401 56.828 58.100 0.215 0.000 1.479 95 Y CB 0.948 39.583 38.460 0.291 0.000 1.428 95 Y HN 0.600 nan 8.280 nan 0.000 0.544 96 c N 0.155 118.710 118.600 -0.074 0.000 3.296 96 c HA 0.905 5.475 4.570 -0.000 0.000 0.317 96 c C -0.135 173.714 174.090 -0.402 0.000 1.040 96 c CA -0.988 55.001 56.329 -0.567 0.000 1.352 96 c CB -1.229 40.481 42.510 -1.334 0.000 1.797 96 c HN 0.956 nan 8.230 nan 0.000 0.552 97 A N 3.547 126.079 122.820 -0.481 0.000 2.257 97 A HA 0.969 5.289 4.320 -0.000 0.000 0.290 97 A C 0.275 177.649 177.584 -0.350 0.000 1.201 97 A CA -0.548 51.158 52.037 -0.552 0.000 0.863 97 A CB 0.732 18.914 19.000 -1.363 0.000 1.256 97 A HN 1.173 nan 8.150 nan 0.000 0.506 98 R N -0.889 119.416 120.500 -0.325 0.000 2.950 98 R HA 0.781 5.121 4.340 -0.000 0.000 0.253 98 R C -1.018 175.144 176.300 -0.230 0.000 1.168 98 R CA -0.602 55.294 56.100 -0.341 0.000 1.014 98 R CB 1.295 31.197 30.300 -0.663 0.000 1.228 98 R HN 0.827 nan 8.270 nan 0.000 0.487 99 Q N 0.595 120.258 119.800 -0.228 0.000 2.617 99 Q HA 0.366 4.706 4.340 -0.000 0.000 0.270 99 Q C -2.909 173.141 176.000 0.084 0.000 0.967 99 Q CA -1.823 53.938 55.803 -0.069 0.000 0.887 99 Q CB 3.013 31.759 28.738 0.014 0.000 1.516 99 Q HN 0.498 nan 8.270 nan 0.000 0.395 100 P HA 0.061 nan 4.420 nan 0.000 0.275 100 P C -0.414 176.986 177.300 0.167 0.000 1.228 100 P CA 0.019 63.269 63.100 0.249 0.000 0.786 100 P CB 1.111 32.937 31.700 0.210 0.000 0.927 101 S N 2.595 118.307 115.700 0.020 0.000 2.629 101 S HA 0.002 4.472 4.470 -0.000 0.000 0.250 101 S C 0.150 174.770 174.600 0.034 0.000 1.318 101 S CA 0.050 58.189 58.200 -0.101 0.000 0.970 101 S CB -0.549 62.529 63.200 -0.202 0.000 0.996 101 S HN 0.418 nan 8.310 nan 0.000 0.563 102 Y N 0.975 121.247 120.300 -0.047 0.000 2.826 102 Y HA 0.257 4.807 4.550 -0.000 0.000 0.371 102 Y C 1.366 177.165 175.900 -0.168 0.000 1.252 102 Y CA -0.595 57.408 58.100 -0.161 0.000 1.813 102 Y CB -0.280 38.107 38.460 -0.121 0.000 1.913 102 Y HN 0.602 nan 8.280 nan 0.000 0.447 103 H N -0.715 118.447 119.070 0.152 0.000 4.610 103 H HA 0.249 4.805 4.556 -0.000 0.000 0.219 103 H C 0.992 176.395 175.328 0.126 0.000 1.417 103 H CA -0.509 55.610 56.048 0.119 0.000 0.949 103 H CB 0.364 30.191 29.762 0.108 0.000 1.289 103 H HN 0.208 nan 8.280 nan 0.000 0.502 104 M N 0.164 119.948 119.600 0.307 0.000 1.658 104 M HA -0.126 4.354 4.480 -0.000 0.000 0.094 104 M C 1.834 178.326 176.300 0.320 0.000 1.024 104 M CA 0.795 56.242 55.300 0.246 0.000 0.474 104 M CB -0.773 31.975 32.600 0.247 0.000 0.695 104 M HN 0.454 nan 8.290 nan 0.000 0.264 105 Y N 0.564 121.033 120.300 0.281 0.000 2.207 105 Y HA -0.239 4.311 4.550 -0.000 0.000 0.287 105 Y C 2.542 178.684 175.900 0.404 0.000 1.156 105 Y CA 2.120 60.455 58.100 0.392 0.000 1.182 105 Y CB -0.761 37.851 38.460 0.253 0.000 0.979 105 Y HN 0.608 nan 8.280 nan 0.000 0.521 106 S N -0.799 115.165 115.700 0.440 0.000 2.461 106 S HA -0.380 4.090 4.470 -0.000 0.000 0.266 106 S C 1.512 176.289 174.600 0.295 0.000 1.138 106 S CA 1.915 60.297 58.200 0.304 0.000 1.146 106 S CB -1.255 62.073 63.200 0.213 0.000 1.042 106 S HN 0.790 nan 8.310 nan 0.000 0.448 107 W N 0.753 122.134 121.300 0.135 0.000 2.424 107 W HA -0.066 4.593 4.660 -0.000 0.000 0.264 107 W C 1.002 177.480 176.519 -0.069 0.000 1.229 107 W CA 0.395 57.736 57.345 -0.006 0.000 1.208 107 W CB -0.544 28.872 29.460 -0.072 0.000 1.127 107 W HN 0.371 nan 8.180 nan 0.000 0.588 108 W N 0.271 121.564 121.300 -0.013 0.000 3.180 108 W HA 0.190 4.850 4.660 -0.000 0.000 0.254 108 W C 0.285 176.671 176.519 -0.221 0.000 1.318 108 W CA -0.173 57.035 57.345 -0.228 0.000 1.608 108 W CB -0.594 28.909 29.460 0.072 0.000 1.124 108 W HN -0.465 nan 8.180 nan 0.000 0.694 109 V N 0.916 120.832 119.914 0.004 0.000 2.607 109 V HA 0.458 4.578 4.120 -0.000 0.000 0.289 109 V C 0.938 176.965 176.094 -0.112 0.000 1.053 109 V CA -0.640 61.661 62.300 0.000 0.000 0.996 109 V CB 0.624 32.468 31.823 0.035 0.000 0.995 109 V HN 0.056 nan 8.190 nan 0.000 0.476 110 A N 5.223 128.003 122.820 -0.066 0.000 3.447 110 A HA 0.305 4.625 4.320 -0.000 0.000 0.142 110 A C 0.457 178.018 177.584 -0.039 0.000 1.271 110 A CA 0.180 52.162 52.037 -0.091 0.000 1.067 110 A CB -0.271 18.715 19.000 -0.022 0.000 1.324 110 A HN 0.593 nan 8.150 nan 0.000 0.654 111 L N 1.120 122.373 121.223 0.050 0.000 2.363 111 L HA 0.096 4.436 4.340 -0.000 0.000 0.286 111 L C 0.597 177.567 176.870 0.166 0.000 1.106 111 L CA 0.361 55.226 54.840 0.041 0.000 0.859 111 L CB -0.503 41.535 42.059 -0.036 0.000 1.223 111 L HN 0.684 nan 8.230 nan 0.000 0.446 112 D N 3.235 123.679 120.400 0.073 0.000 2.251 112 D HA -0.220 4.420 4.640 -0.000 0.000 0.215 112 D C -0.109 176.450 176.300 0.432 0.000 1.047 112 D CA 2.013 56.116 54.000 0.171 0.000 0.920 112 D CB 0.114 40.887 40.800 -0.045 0.000 1.186 112 D HN 0.271 nan 8.370 nan 0.000 0.482 113 Y N -0.392 119.892 120.300 -0.026 0.000 2.342 113 Y HA 0.303 4.853 4.550 -0.000 0.000 0.338 113 Y C -0.249 175.697 175.900 0.076 0.000 0.965 113 Y CA -1.301 56.833 58.100 0.058 0.000 1.159 113 Y CB 0.176 38.642 38.460 0.011 0.000 1.157 113 Y HN 0.051 nan 8.280 nan 0.000 0.486 114 W N 1.541 122.851 121.300 0.018 0.000 2.213 114 W HA 0.608 5.268 4.660 -0.000 0.000 0.356 114 W C 0.827 177.349 176.519 0.006 0.000 1.273 114 W CA -0.269 57.062 57.345 -0.024 0.000 1.391 114 W CB 0.600 29.982 29.460 -0.130 0.000 1.187 114 W HN 0.612 nan 8.180 nan 0.000 0.649 115 G N -0.196 108.758 108.800 0.258 0.000 2.736 115 G HA2 0.285 4.245 3.960 -0.000 0.000 0.229 115 G HA3 0.285 4.245 3.960 -0.000 0.000 0.229 115 G C -0.135 174.940 174.900 0.292 0.000 1.380 115 G CA -0.338 44.883 45.100 0.203 0.000 1.040 115 G HN 0.332 nan 8.290 nan 0.000 0.568 116 Q N -0.381 119.579 119.800 0.265 0.000 2.194 116 Q HA 0.243 4.582 4.340 -0.000 0.000 0.214 116 Q C 1.095 177.292 176.000 0.329 0.000 0.838 116 Q CA 0.267 56.250 55.803 0.301 0.000 0.972 116 Q CB 0.574 29.406 28.738 0.157 0.000 1.131 116 Q HN 1.060 nan 8.270 nan 0.000 0.498 117 G N 1.547 110.530 108.800 0.304 0.000 3.147 117 G HA2 -0.250 3.710 3.960 -0.000 0.000 0.605 117 G HA3 -0.250 3.710 3.960 -0.000 0.000 0.605 117 G C -0.088 174.824 174.900 0.019 0.000 1.632 117 G CA 0.437 45.572 45.100 0.059 0.000 1.148 117 G HN 0.218 nan 8.290 nan 0.000 0.587 118 T N 0.374 114.959 114.554 0.052 0.000 2.876 118 T HA 0.719 5.068 4.350 -0.000 0.000 0.277 118 T C 0.150 174.875 174.700 0.042 0.000 0.997 118 T CA -0.407 61.720 62.100 0.045 0.000 0.966 118 T CB 1.793 70.696 68.868 0.059 0.000 1.312 118 T HN 0.988 nan 8.240 nan 0.000 0.598 119 L N 1.371 122.614 121.223 0.032 0.000 2.376 119 L HA 0.636 4.976 4.340 -0.000 0.000 0.275 119 L C -1.621 175.273 176.870 0.040 0.000 0.987 119 L CA -0.808 54.062 54.840 0.050 0.000 0.828 119 L CB 1.285 43.350 42.059 0.010 0.000 1.249 119 L HN 0.413 nan 8.230 nan 0.000 0.409 120 V N 2.195 122.163 119.914 0.092 0.000 2.313 120 V HA 0.384 4.504 4.120 -0.000 0.000 0.278 120 V C 0.219 176.377 176.094 0.106 0.000 1.017 120 V CA -0.494 61.825 62.300 0.030 0.000 0.823 120 V CB 1.007 32.763 31.823 -0.113 0.000 1.010 120 V HN 0.795 nan 8.190 nan 0.000 0.443 121 T N 1.732 116.339 114.554 0.089 0.000 2.832 121 T HA 0.555 4.905 4.350 -0.000 0.000 0.313 121 T C -0.246 174.552 174.700 0.165 0.000 1.035 121 T CA -0.559 61.632 62.100 0.151 0.000 0.950 121 T CB 0.891 69.855 68.868 0.160 0.000 0.984 121 T HN 0.272 nan 8.240 nan 0.000 0.486 122 V N 3.525 123.532 119.914 0.156 0.000 2.427 122 V HA 0.643 4.763 4.120 -0.000 0.000 0.268 122 V C 0.445 176.625 176.094 0.144 0.000 1.046 122 V CA -0.071 62.306 62.300 0.129 0.000 0.970 122 V CB 0.563 32.453 31.823 0.111 0.000 1.001 122 V HN 1.069 nan 8.190 nan 0.000 0.476 123 S N 2.703 118.488 115.700 0.142 0.000 2.604 123 S HA 0.195 4.664 4.470 -0.000 0.000 0.296 123 S C 0.641 175.258 174.600 0.028 0.000 1.097 123 S CA 0.000 58.250 58.200 0.084 0.000 0.883 123 S CB 1.680 64.954 63.200 0.123 0.000 1.081 123 S HN 0.994 nan 8.310 nan 0.000 0.448 124 S N 2.520 118.189 115.700 -0.053 0.000 2.603 124 S HA 0.325 4.795 4.470 -0.000 0.000 0.229 124 S C 0.942 175.452 174.600 -0.150 0.000 0.972 124 S CA 0.319 58.479 58.200 -0.067 0.000 0.935 124 S CB -0.419 62.741 63.200 -0.066 0.000 0.769 124 S HN 1.239 nan 8.310 nan 0.000 0.536 125 A N 1.478 124.092 122.820 -0.342 0.000 2.483 125 A HA 0.536 4.856 4.320 -0.000 0.000 0.238 125 A C 0.412 177.791 177.584 -0.341 0.000 1.070 125 A CA -0.197 51.433 52.037 -0.679 0.000 0.770 125 A CB 0.256 18.176 19.000 -1.799 0.000 1.008 125 A HN 0.369 nan 8.150 nan 0.000 0.497 126 S N 0.351 115.946 115.700 -0.174 0.000 2.509 126 S HA 0.525 4.994 4.470 -0.000 0.000 0.297 126 S C 0.253 175.033 174.600 0.300 0.000 1.118 126 S CA -0.511 57.748 58.200 0.097 0.000 1.074 126 S CB 0.444 63.664 63.200 0.034 0.000 1.038 126 S HN 0.819 nan 8.310 nan 0.000 0.498 127 T N 5.067 119.833 114.554 0.353 0.000 2.934 127 T HA 0.244 4.593 4.350 -0.000 0.000 0.306 127 T C -0.456 174.337 174.700 0.155 0.000 1.042 127 T CA 0.193 62.470 62.100 0.295 0.000 1.145 127 T CB -0.070 68.875 68.868 0.129 0.000 0.982 127 T HN 0.594 nan 8.240 nan 0.000 0.544 128 K N 0.908 121.385 120.400 0.127 0.000 2.562 128 K HA 0.542 4.862 4.320 -0.000 0.000 0.267 128 K C 0.160 176.731 176.600 -0.048 0.000 0.938 128 K CA -1.056 55.258 56.287 0.043 0.000 0.840 128 K CB 2.093 34.646 32.500 0.088 0.000 1.390 128 K HN 0.658 nan 8.250 nan 0.000 0.428 129 G N 1.824 110.560 108.800 -0.107 0.000 2.572 129 G HA2 0.391 4.351 3.960 -0.000 0.000 0.261 129 G HA3 0.391 4.351 3.960 -0.000 0.000 0.261 129 G C -2.267 172.643 174.900 0.018 0.000 1.197 129 G CA -0.857 44.143 45.100 -0.167 0.000 0.870 129 G HN 0.313 nan 8.290 nan 0.000 0.548 130 P HA 0.324 nan 4.420 nan 0.000 0.282 130 P C -0.599 176.679 177.300 -0.038 0.000 1.287 130 P CA -0.421 62.743 63.100 0.107 0.000 0.792 130 P CB 1.394 33.116 31.700 0.036 0.000 1.163 131 S N -0.971 114.647 115.700 -0.137 0.000 2.513 131 S HA 0.504 4.974 4.470 -0.000 0.000 0.299 131 S C -0.500 173.714 174.600 -0.642 0.000 1.087 131 S CA -0.606 57.379 58.200 -0.359 0.000 1.012 131 S CB 1.309 64.298 63.200 -0.351 0.000 1.044 131 S HN 0.235 nan 8.310 nan 0.000 0.485 132 V N 2.993 122.517 119.914 -0.650 0.000 2.448 132 V HA 0.630 4.750 4.120 -0.000 0.000 0.295 132 V C -1.344 174.439 176.094 -0.518 0.000 1.025 132 V CA -0.680 61.316 62.300 -0.506 0.000 0.859 132 V CB 0.583 32.272 31.823 -0.224 0.000 0.988 132 V HN 0.732 nan 8.190 nan 0.000 0.431 133 F N 5.206 125.194 119.950 0.063 0.000 2.532 133 F HA 0.685 5.212 4.527 -0.000 0.000 0.321 133 F C -2.156 173.693 175.800 0.082 0.000 1.089 133 F CA -3.048 54.991 58.000 0.066 0.000 0.926 133 F CB 1.949 40.989 39.000 0.067 0.000 1.168 133 F HN 0.292 nan 8.300 nan 0.000 0.459 134 P HA 0.199 nan 4.420 nan 0.000 0.275 134 P C -0.705 176.710 177.300 0.192 0.000 1.228 134 P CA -0.152 63.071 63.100 0.205 0.000 0.786 134 P CB 1.560 33.361 31.700 0.169 0.000 0.927 135 L N 1.981 123.312 121.223 0.181 0.000 2.504 135 L HA 0.312 4.652 4.340 -0.000 0.000 0.249 135 L C 0.733 177.666 176.870 0.106 0.000 1.120 135 L CA -0.909 54.017 54.840 0.144 0.000 0.997 135 L CB 0.419 42.569 42.059 0.152 0.000 1.349 135 L HN 0.437 nan 8.230 nan 0.000 0.439 136 A N 4.570 127.447 122.820 0.094 0.000 2.572 136 A HA 0.149 4.469 4.320 -0.000 0.000 0.256 136 A C -1.932 175.684 177.584 0.053 0.000 1.041 136 A CA -0.417 51.664 52.037 0.074 0.000 0.790 136 A CB -0.783 18.255 19.000 0.063 0.000 0.947 136 A HN 0.380 nan 8.150 nan 0.000 0.518 137 P HA 0.437 nan 4.420 nan 0.000 0.277 137 P C -0.304 177.010 177.300 0.024 0.000 1.240 137 P CA -0.077 63.034 63.100 0.019 0.000 0.798 137 P CB 1.485 33.183 31.700 -0.003 0.000 0.979 138 S N 0.026 115.735 115.700 0.015 0.000 2.672 138 S HA 0.754 5.224 4.470 -0.000 0.000 0.271 138 S C -0.665 173.942 174.600 0.011 0.000 1.171 138 S CA -0.568 57.643 58.200 0.017 0.000 0.817 138 S CB 1.108 64.319 63.200 0.020 0.000 1.150 138 S HN 0.726 nan 8.310 nan 0.000 0.478 146 T N -1.092 113.454 114.554 -0.013 0.000 3.009 146 T HA 0.793 5.143 4.350 -0.000 0.000 0.346 146 T C -0.259 174.424 174.700 -0.028 0.000 1.092 146 T CA 0.128 62.214 62.100 -0.025 0.000 1.080 146 T CB 1.703 70.560 68.868 -0.018 0.000 1.037 146 T HN 1.078 nan 8.240 nan 0.000 0.487 147 A N 2.393 125.185 122.820 -0.048 0.000 2.384 147 A HA 1.048 5.368 4.320 -0.000 0.000 0.312 147 A C -0.384 177.141 177.584 -0.098 0.000 1.113 147 A CA -1.057 50.948 52.037 -0.053 0.000 0.779 147 A CB 1.549 20.527 19.000 -0.037 0.000 1.307 147 A HN 1.459 nan 8.150 nan 0.000 0.436 148 A N 0.833 123.603 122.820 -0.083 0.000 2.371 148 A HA 0.794 5.114 4.320 -0.000 0.000 0.311 148 A C -0.549 176.972 177.584 -0.105 0.000 1.068 148 A CA -0.378 51.595 52.037 -0.106 0.000 0.744 148 A CB 0.646 19.622 19.000 -0.040 0.000 1.239 148 A HN 1.992 nan 8.150 nan 0.000 0.435 149 L N -0.204 120.913 121.223 -0.175 0.000 2.510 149 L HA 1.088 5.428 4.340 -0.000 0.000 0.252 149 L C -0.081 176.716 176.870 -0.122 0.000 1.091 149 L CA -0.530 54.234 54.840 -0.126 0.000 0.888 149 L CB 1.673 43.628 42.059 -0.173 0.000 1.507 149 L HN 1.437 nan 8.230 nan 0.000 0.407 150 G N -0.989 107.835 108.800 0.040 0.000 2.321 150 G HA2 0.472 4.432 3.960 -0.000 0.000 0.296 150 G HA3 0.472 4.432 3.960 -0.000 0.000 0.296 150 G C -1.950 173.180 174.900 0.383 0.000 1.287 150 G CA -0.254 44.986 45.100 0.234 0.000 0.846 150 G HN 0.837 nan 8.290 nan 0.000 0.508 151 c N -1.237 117.613 118.600 0.417 0.000 2.668 151 c HA 0.840 5.410 4.570 -0.000 0.000 0.355 151 c C -0.102 174.107 174.090 0.199 0.000 1.277 151 c CA -0.309 56.165 56.329 0.241 0.000 1.787 151 c CB 1.433 43.992 42.510 0.081 0.000 2.233 151 c HN 0.825 nan 8.230 nan 0.000 0.495 152 L N 1.841 123.150 121.223 0.143 0.000 2.725 152 L HA 0.420 4.760 4.340 -0.000 0.000 0.270 152 L C -0.462 176.457 176.870 0.081 0.000 1.422 152 L CA 0.140 55.077 54.840 0.160 0.000 0.770 152 L CB 0.324 42.529 42.059 0.242 0.000 1.081 152 L HN 0.513 nan 8.230 nan 0.000 0.527 153 V N 1.726 121.670 119.914 0.050 0.000 2.613 153 V HA -0.086 4.034 4.120 -0.000 0.000 0.289 153 V C 0.610 176.806 176.094 0.169 0.000 0.985 153 V CA 0.687 63.005 62.300 0.028 0.000 1.181 153 V CB -0.736 31.091 31.823 0.007 0.000 0.883 153 V HN 0.606 nan 8.190 nan 0.000 0.465 154 K N 3.729 124.190 120.400 0.100 0.000 2.375 154 K HA 0.364 4.684 4.320 -0.000 0.000 0.249 154 K C -0.528 176.191 176.600 0.198 0.000 0.942 154 K CA -0.791 55.607 56.287 0.186 0.000 0.806 154 K CB 1.339 33.960 32.500 0.201 0.000 1.227 154 K HN 0.721 nan 8.250 nan 0.000 0.430 155 D N 2.609 123.118 120.400 0.183 0.000 2.990 155 D HA -0.217 4.423 4.640 -0.000 0.000 0.245 155 D C -1.240 175.185 176.300 0.209 0.000 1.120 155 D CA 1.344 55.423 54.000 0.131 0.000 0.838 155 D CB -1.032 39.842 40.800 0.123 0.000 1.000 155 D HN 0.501 nan 8.370 nan 0.000 0.420 156 Y N -1.130 119.276 120.300 0.176 0.000 2.638 156 Y HA 0.821 5.371 4.550 -0.000 0.000 0.339 156 Y C -1.217 174.933 175.900 0.417 0.000 1.084 156 Y CA -1.595 56.648 58.100 0.238 0.000 1.068 156 Y CB 1.717 40.347 38.460 0.283 0.000 1.294 156 Y HN -0.020 nan 8.280 nan 0.000 0.480 157 F N 2.169 122.389 119.950 0.451 0.000 2.704 157 F HA 0.610 5.137 4.527 -0.000 0.000 0.312 157 F C -3.228 172.835 175.800 0.438 0.000 1.108 157 F CA -1.709 56.515 58.000 0.374 0.000 1.005 157 F CB 2.084 41.127 39.000 0.072 0.000 1.277 157 F HN 0.478 nan 8.300 nan 0.000 0.445 158 P HA 0.248 nan 4.420 nan 0.000 0.301 158 P C -0.852 176.455 177.300 0.011 0.000 1.309 158 P CA -0.246 62.336 63.100 -0.863 0.000 0.782 158 P CB 1.147 32.106 31.700 -1.234 0.000 1.282 159 E N 0.473 120.688 120.200 0.024 0.000 2.442 159 E HA 0.132 4.482 4.350 -0.000 0.000 0.260 159 E C -1.821 174.675 176.600 -0.174 0.000 1.148 159 E CA -0.406 55.905 56.400 -0.149 0.000 0.976 159 E CB -0.407 29.053 29.700 -0.400 0.000 0.967 159 E HN 0.439 nan 8.360 nan 0.000 0.454 160 P HA 0.383 nan 4.420 nan 0.000 0.300 160 P C -1.289 175.817 177.300 -0.324 0.000 1.306 160 P CA -0.669 62.313 63.100 -0.198 0.000 1.113 160 P CB 1.976 33.584 31.700 -0.153 0.000 1.615 161 V N -2.662 117.075 119.914 -0.296 0.000 2.962 161 V HA 0.891 5.011 4.120 -0.000 0.000 0.313 161 V C -0.361 175.606 176.094 -0.211 0.000 1.099 161 V CA -0.768 61.321 62.300 -0.351 0.000 0.971 161 V CB 1.420 32.914 31.823 -0.549 0.000 1.028 161 V HN 0.778 nan 8.190 nan 0.000 0.430 162 T N 0.346 114.789 114.554 -0.185 0.000 2.859 162 T HA 0.814 5.164 4.350 -0.000 0.000 0.281 162 T C -0.649 173.958 174.700 -0.155 0.000 1.005 162 T CA -0.683 61.336 62.100 -0.135 0.000 1.025 162 T CB 1.478 70.281 68.868 -0.110 0.000 0.977 162 T HN 1.053 nan 8.240 nan 0.000 0.458 163 V N 3.287 123.116 119.914 -0.141 0.000 2.525 163 V HA 0.685 4.805 4.120 -0.000 0.000 0.299 163 V C -0.102 175.865 176.094 -0.211 0.000 1.034 163 V CA -0.747 61.425 62.300 -0.213 0.000 0.863 163 V CB 1.718 33.424 31.823 -0.194 0.000 0.999 163 V HN 1.264 nan 8.190 nan 0.000 0.423 164 S N 2.929 118.452 115.700 -0.295 0.000 2.568 164 S HA 0.781 5.251 4.470 -0.000 0.000 0.293 164 S C -1.541 172.851 174.600 -0.347 0.000 1.089 164 S CA -0.814 57.270 58.200 -0.193 0.000 0.945 164 S CB 1.638 64.781 63.200 -0.095 0.000 1.077 164 S HN 0.520 nan 8.310 nan 0.000 0.485 165 W N 1.626 122.918 121.300 -0.013 0.000 2.376 165 W HA 0.527 5.187 4.660 -0.000 0.000 0.312 165 W C 0.127 176.662 176.519 0.027 0.000 1.060 165 W CA -0.280 57.070 57.345 0.010 0.000 1.221 165 W CB 0.609 30.073 29.460 0.007 0.000 1.281 165 W HN 0.823 nan 8.180 nan 0.000 0.456 166 N N 2.460 121.301 118.700 0.236 0.000 2.738 166 N HA -0.244 4.495 4.740 -0.000 0.000 0.249 166 N C 0.454 176.013 175.510 0.082 0.000 1.047 166 N CA 1.483 54.627 53.050 0.157 0.000 0.707 166 N CB -1.590 37.013 38.487 0.193 0.000 0.937 166 N HN 0.608 nan 8.380 nan 0.000 0.545 167 S N -3.054 112.666 115.700 0.032 0.000 3.119 167 S HA -0.262 4.208 4.470 -0.000 0.000 0.298 167 S C 1.409 176.023 174.600 0.023 0.000 1.294 167 S CA 2.574 60.778 58.200 0.006 0.000 1.091 167 S CB -1.112 62.089 63.200 0.001 0.000 1.271 167 S HN 1.344 nan 8.310 nan 0.000 0.693 168 G N -1.205 107.630 108.800 0.058 0.000 3.110 168 G HA2 0.198 4.158 3.960 -0.000 0.000 0.205 168 G HA3 0.198 4.158 3.960 -0.000 0.000 0.205 168 G C 0.820 175.765 174.900 0.074 0.000 1.019 168 G CA 0.913 46.047 45.100 0.057 0.000 0.826 168 G HN 1.178 nan 8.290 nan 0.000 0.481 169 A N 0.620 123.490 122.820 0.083 0.000 1.848 169 A HA 0.165 4.485 4.320 -0.000 0.000 0.217 169 A C 1.385 179.026 177.584 0.095 0.000 1.220 169 A CA 1.524 53.609 52.037 0.080 0.000 0.645 169 A CB -0.677 18.373 19.000 0.083 0.000 0.842 169 A HN 1.038 nan 8.150 nan 0.000 0.451 170 L N 0.392 121.707 121.223 0.153 0.000 2.361 170 L HA 0.305 4.644 4.340 -0.000 0.000 0.278 170 L C 1.077 178.006 176.870 0.098 0.000 1.113 170 L CA 0.827 55.737 54.840 0.116 0.000 0.849 170 L CB 1.065 43.197 42.059 0.122 0.000 1.155 170 L HN 0.617 nan 8.230 nan 0.000 0.452 171 T N -0.725 113.846 114.554 0.027 0.000 3.328 171 T HA 0.080 4.430 4.350 -0.000 0.000 0.297 171 T C 0.119 174.797 174.700 -0.038 0.000 0.882 171 T CA -0.084 62.027 62.100 0.018 0.000 0.906 171 T CB 0.212 69.097 68.868 0.030 0.000 1.210 171 T HN 0.417 nan 8.240 nan 0.000 0.631 172 S N 0.333 115.993 115.700 -0.066 0.000 2.449 172 S HA 0.585 5.055 4.470 -0.000 0.000 0.310 172 S C 0.968 175.474 174.600 -0.157 0.000 1.096 172 S CA 0.573 58.719 58.200 -0.090 0.000 1.095 172 S CB 0.419 63.584 63.200 -0.058 0.000 1.007 172 S HN 1.545 nan 8.310 nan 0.000 0.474 173 G N 2.850 111.527 108.800 -0.205 0.000 2.212 173 G HA2 -0.169 3.791 3.960 -0.000 0.000 0.255 173 G HA3 -0.169 3.791 3.960 -0.000 0.000 0.255 173 G C -0.267 174.354 174.900 -0.465 0.000 1.062 173 G CA 0.089 45.005 45.100 -0.307 0.000 0.815 173 G HN 1.123 nan 8.290 nan 0.000 0.497 174 V N 0.088 119.722 119.914 -0.466 0.000 2.581 174 V HA 0.748 4.868 4.120 -0.000 0.000 0.303 174 V C -0.164 175.633 176.094 -0.494 0.000 1.041 174 V CA -1.258 60.773 62.300 -0.448 0.000 0.907 174 V CB 1.988 33.681 31.823 -0.217 0.000 0.994 174 V HN 0.356 nan 8.190 nan 0.000 0.442 175 H N 1.484 120.395 119.070 -0.264 0.000 2.953 175 H HA 0.379 4.934 4.556 -0.000 0.000 0.290 175 H C -0.525 174.465 175.328 -0.563 0.000 1.113 175 H CA -0.501 55.268 56.048 -0.465 0.000 1.454 175 H CB 1.597 30.952 29.762 -0.678 0.000 1.525 175 H HN 0.610 nan 8.280 nan 0.000 0.505 176 T N 4.948 119.395 114.554 -0.179 0.000 2.811 176 T HA 0.247 4.597 4.350 -0.000 0.000 0.309 176 T C 0.753 175.395 174.700 -0.097 0.000 1.005 176 T CA -0.343 61.708 62.100 -0.081 0.000 0.955 176 T CB -0.285 68.599 68.868 0.026 0.000 0.970 176 T HN 0.203 nan 8.240 nan 0.000 0.496 177 F N 3.524 123.542 119.950 0.113 0.000 2.490 177 F HA 0.282 4.809 4.527 -0.000 0.000 0.336 177 F C -1.529 174.309 175.800 0.064 0.000 1.178 177 F CA -2.203 55.842 58.000 0.075 0.000 1.301 177 F CB 0.084 39.126 39.000 0.069 0.000 1.175 177 F HN 0.306 nan 8.300 nan 0.000 0.593 178 P HA 0.169 nan 4.420 nan 0.000 0.276 178 P C -1.080 176.311 177.300 0.151 0.000 1.243 178 P CA -0.290 62.905 63.100 0.157 0.000 0.768 178 P CB 0.680 32.452 31.700 0.120 0.000 0.856 179 A N 3.577 126.473 122.820 0.127 0.000 2.477 179 A HA 0.306 4.626 4.320 -0.000 0.000 0.246 179 A C 0.045 177.705 177.584 0.126 0.000 1.078 179 A CA -0.119 52.007 52.037 0.148 0.000 0.770 179 A CB 0.065 19.165 19.000 0.167 0.000 1.011 179 A HN 0.465 nan 8.150 nan 0.000 0.494 180 V N 4.673 124.672 119.914 0.142 0.000 2.513 180 V HA 0.530 4.650 4.120 -0.000 0.000 0.299 180 V C -0.161 176.037 176.094 0.173 0.000 1.035 180 V CA -0.916 61.462 62.300 0.130 0.000 0.889 180 V CB 1.455 33.323 31.823 0.075 0.000 0.988 180 V HN 0.886 nan 8.190 nan 0.000 0.440 181 L N 6.781 128.124 121.223 0.200 0.000 2.313 181 L HA 0.447 4.787 4.340 -0.000 0.000 0.282 181 L C 0.424 177.291 176.870 -0.005 0.000 1.092 181 L CA -0.113 54.791 54.840 0.107 0.000 0.831 181 L CB 0.828 42.931 42.059 0.075 0.000 1.159 181 L HN 0.757 nan 8.230 nan 0.000 0.442 182 Q N 2.257 122.025 119.800 -0.053 0.000 2.417 182 Q HA 0.080 4.420 4.340 -0.000 0.000 0.241 182 Q C 1.212 177.165 176.000 -0.077 0.000 1.008 182 Q CA 0.256 56.031 55.803 -0.047 0.000 0.901 182 Q CB 0.941 29.656 28.738 -0.039 0.000 1.259 182 Q HN 0.854 nan 8.270 nan 0.000 0.489 183 S N -0.744 114.924 115.700 -0.054 0.000 2.595 183 S HA -0.124 4.346 4.470 -0.000 0.000 0.235 183 S C 1.562 176.114 174.600 -0.080 0.000 0.974 183 S CA 0.829 58.993 58.200 -0.060 0.000 0.942 183 S CB -0.216 62.962 63.200 -0.038 0.000 0.766 183 S HN 0.650 nan 8.310 nan 0.000 0.536 184 S N 0.374 116.019 115.700 -0.092 0.000 2.501 184 S HA 0.453 4.923 4.470 -0.000 0.000 0.220 184 S C 1.609 176.109 174.600 -0.167 0.000 0.997 184 S CA 0.491 58.628 58.200 -0.104 0.000 0.919 184 S CB -0.340 62.812 63.200 -0.080 0.000 0.778 184 S HN 1.329 nan 8.310 nan 0.000 0.523 185 G N 0.056 108.725 108.800 -0.219 0.000 2.192 185 G HA2 -0.101 3.859 3.960 -0.000 0.000 0.193 185 G HA3 -0.101 3.859 3.960 -0.000 0.000 0.193 185 G C -0.474 174.139 174.900 -0.478 0.000 0.999 185 G CA -0.085 44.808 45.100 -0.345 0.000 0.659 185 G HN 0.407 nan 8.290 nan 0.000 0.503 186 L N 0.957 121.972 121.223 -0.348 0.000 2.329 186 L HA 0.747 5.087 4.340 -0.000 0.000 0.279 186 L C 0.389 177.053 176.870 -0.342 0.000 1.014 186 L CA -1.761 52.881 54.840 -0.330 0.000 0.814 186 L CB 0.849 42.817 42.059 -0.152 0.000 1.257 186 L HN 0.129 nan 8.230 nan 0.000 0.424 187 Y N 0.509 120.632 120.300 -0.295 0.000 2.281 187 Y HA 0.554 5.104 4.550 -0.000 0.000 0.337 187 Y C 0.876 176.518 175.900 -0.430 0.000 1.304 187 Y CA -0.146 57.721 58.100 -0.388 0.000 1.465 187 Y CB 1.008 39.141 38.460 -0.544 0.000 1.350 187 Y HN 0.574 nan 8.280 nan 0.000 0.575 188 S N 1.742 117.476 115.700 0.057 0.000 2.570 188 S HA 0.657 5.127 4.470 -0.000 0.000 0.286 188 S C -1.701 173.051 174.600 0.255 0.000 1.143 188 S CA -0.881 57.438 58.200 0.198 0.000 0.921 188 S CB 0.006 63.289 63.200 0.138 0.000 1.108 188 S HN 0.785 nan 8.310 nan 0.000 0.456 189 L N 1.779 123.190 121.223 0.314 0.000 2.359 189 L HA 1.040 5.380 4.340 -0.000 0.000 0.256 189 L C -0.708 176.310 176.870 0.245 0.000 1.026 189 L CA -0.833 54.166 54.840 0.264 0.000 0.828 189 L CB 2.018 44.236 42.059 0.264 0.000 1.406 189 L HN 0.699 nan 8.230 nan 0.000 0.413 190 S N -0.004 115.874 115.700 0.297 0.000 2.526 190 S HA 0.693 5.163 4.470 -0.000 0.000 0.293 190 S C -0.715 174.098 174.600 0.355 0.000 1.092 190 S CA -0.562 57.826 58.200 0.313 0.000 0.980 190 S CB 1.758 65.156 63.200 0.328 0.000 1.048 190 S HN 0.772 nan 8.310 nan 0.000 0.483 191 S N 2.213 118.080 115.700 0.278 0.000 2.733 191 S HA 0.598 5.068 4.470 -0.000 0.000 0.307 191 S C -0.170 174.604 174.600 0.290 0.000 1.127 191 S CA -0.521 57.822 58.200 0.239 0.000 1.097 191 S CB 0.002 63.382 63.200 0.300 0.000 1.003 191 S HN 1.255 nan 8.310 nan 0.000 0.477 192 V N 3.010 122.984 119.914 0.100 0.000 3.211 192 V HA 1.003 5.123 4.120 -0.000 0.000 0.319 192 V C -0.140 175.829 176.094 -0.209 0.000 1.096 192 V CA -0.562 61.748 62.300 0.016 0.000 1.029 192 V CB 1.557 33.445 31.823 0.108 0.000 1.137 192 V HN 0.648 nan 8.190 nan 0.000 0.453 193 V N 0.830 120.534 119.914 -0.351 0.000 3.036 193 V HA 0.598 4.718 4.120 -0.000 0.000 0.288 193 V C -0.398 175.439 176.094 -0.427 0.000 1.407 193 V CA 0.377 62.373 62.300 -0.506 0.000 0.983 193 V CB 2.543 33.840 31.823 -0.877 0.000 1.128 193 V HN 1.464 nan 8.190 nan 0.000 0.439 194 T N 3.589 117.936 114.554 -0.344 0.000 2.767 194 T HA 0.784 5.134 4.350 -0.000 0.000 0.288 194 T C -0.304 174.240 174.700 -0.260 0.000 0.963 194 T CA -0.176 61.774 62.100 -0.250 0.000 1.019 194 T CB 1.210 69.987 68.868 -0.151 0.000 0.923 194 T HN 1.574 nan 8.240 nan 0.000 0.468 195 V N -0.523 119.248 119.914 -0.238 0.000 3.102 195 V HA 0.871 4.991 4.120 -0.000 0.000 0.312 195 V C -3.002 173.066 176.094 -0.043 0.000 1.135 195 V CA -3.284 58.926 62.300 -0.151 0.000 1.022 195 V CB 2.100 33.788 31.823 -0.225 0.000 1.056 195 V HN 0.711 nan 8.190 nan 0.000 0.436 196 P HA 0.256 nan 4.420 nan 0.000 0.282 196 P C 0.660 177.987 177.300 0.045 0.000 1.262 196 P CA 0.163 63.277 63.100 0.024 0.000 0.773 196 P CB 1.604 33.320 31.700 0.026 0.000 0.879 197 S N 3.035 118.750 115.700 0.026 0.000 2.368 197 S HA -0.216 4.254 4.470 -0.000 0.000 0.226 197 S C 1.884 176.506 174.600 0.038 0.000 1.044 197 S CA 2.327 60.545 58.200 0.031 0.000 1.062 197 S CB -1.397 61.814 63.200 0.017 0.000 0.931 197 S HN 0.740 nan 8.310 nan 0.000 0.440 198 S N 1.621 117.337 115.700 0.026 0.000 2.559 198 S HA -0.069 4.400 4.470 -0.000 0.000 0.250 198 S C 1.383 175.994 174.600 0.018 0.000 0.977 198 S CA 0.959 59.170 58.200 0.018 0.000 0.958 198 S CB -0.623 62.583 63.200 0.011 0.000 0.751 198 S HN 0.664 nan 8.310 nan 0.000 0.534 199 S N -0.266 115.457 115.700 0.039 0.000 2.629 199 S HA 0.383 4.853 4.470 -0.000 0.000 0.236 199 S C 1.083 175.696 174.600 0.022 0.000 1.010 199 S CA -0.539 57.672 58.200 0.019 0.000 0.981 199 S CB -0.420 62.810 63.200 0.049 0.000 0.919 199 S HN 0.450 nan 8.310 nan 0.000 0.514 200 L N 0.810 122.076 121.223 0.071 0.000 2.395 200 L HA 0.278 4.618 4.340 -0.000 0.000 0.218 200 L C 2.318 179.207 176.870 0.031 0.000 1.130 200 L CA 1.112 56.010 54.840 0.095 0.000 0.826 200 L CB -0.263 41.855 42.059 0.098 0.000 0.941 200 L HN 0.585 nan 8.230 nan 0.000 0.451 201 G N -1.694 107.109 108.800 0.004 0.000 2.784 201 G HA2 0.009 3.969 3.960 -0.000 0.000 0.208 201 G HA3 0.009 3.969 3.960 -0.000 0.000 0.208 201 G C 1.299 176.181 174.900 -0.030 0.000 1.120 201 G CA 0.421 45.517 45.100 -0.006 0.000 0.774 201 G HN 0.149 nan 8.290 nan 0.000 0.528 202 T N 0.790 115.315 114.554 -0.048 0.000 2.967 202 T HA 0.130 4.480 4.350 -0.000 0.000 0.238 202 T C 0.821 175.451 174.700 -0.117 0.000 1.024 202 T CA 0.091 62.153 62.100 -0.064 0.000 1.234 202 T CB -0.074 68.764 68.868 -0.051 0.000 0.931 202 T HN -0.017 nan 8.240 nan 0.000 0.417 203 Q N 1.944 121.635 119.800 -0.182 0.000 2.364 203 Q HA 0.261 4.601 4.340 -0.000 0.000 0.267 203 Q C -0.116 175.590 176.000 -0.490 0.000 0.999 203 Q CA 0.389 56.000 55.803 -0.320 0.000 0.886 203 Q CB 0.697 29.200 28.738 -0.392 0.000 1.243 203 Q HN 0.243 nan 8.270 nan 0.000 0.415 204 T N 2.143 116.459 114.554 -0.397 0.000 2.875 204 T HA 0.482 4.832 4.350 -0.000 0.000 0.284 204 T C -1.285 173.205 174.700 -0.351 0.000 0.995 204 T CA -0.295 61.629 62.100 -0.294 0.000 1.060 204 T CB 0.198 69.006 68.868 -0.100 0.000 0.967 204 T HN 0.246 nan 8.240 nan 0.000 0.476 205 Y N 3.889 124.244 120.300 0.092 0.000 2.350 205 Y HA 0.675 5.225 4.550 -0.000 0.000 0.338 205 Y C 0.069 176.137 175.900 0.281 0.000 0.961 205 Y CA -1.327 56.872 58.100 0.165 0.000 1.100 205 Y CB 1.293 39.799 38.460 0.075 0.000 1.179 205 Y HN 0.466 nan 8.280 nan 0.000 0.454 206 I N 3.405 124.314 120.570 0.565 0.000 2.610 206 I HA 0.339 4.509 4.170 -0.000 0.000 0.289 206 I C -0.834 175.317 176.117 0.056 0.000 1.163 206 I CA -0.862 60.627 61.300 0.315 0.000 1.044 206 I CB 1.703 39.784 38.000 0.134 0.000 1.251 206 I HN 0.681 nan 8.210 nan 0.000 0.424 207 c N 2.969 121.242 118.600 -0.545 0.000 2.401 207 c HA 0.569 5.139 4.570 -0.000 0.000 0.365 207 c C -0.137 173.603 174.090 -0.583 0.000 1.250 207 c CA -0.566 54.986 56.329 -1.295 0.000 2.131 207 c CB 0.150 41.555 42.510 -1.841 0.000 2.445 207 c HN 0.838 nan 8.230 nan 0.000 0.550 208 N N 2.041 120.432 118.700 -0.514 0.000 2.501 208 N HA 0.483 5.223 4.740 -0.000 0.000 0.245 208 N C -1.129 174.214 175.510 -0.278 0.000 0.974 208 N CA -0.497 52.379 53.050 -0.290 0.000 0.941 208 N CB 1.692 40.059 38.487 -0.199 0.000 1.122 208 N HN 0.606 nan 8.380 nan 0.000 0.507 209 V N 2.416 122.191 119.914 -0.232 0.000 2.394 209 V HA 0.305 4.424 4.120 -0.000 0.000 0.282 209 V C -0.009 175.993 176.094 -0.153 0.000 1.031 209 V CA -0.694 61.483 62.300 -0.206 0.000 0.881 209 V CB 1.121 32.824 31.823 -0.200 0.000 0.982 209 V HN 0.728 nan 8.190 nan 0.000 0.451 210 N N 2.161 120.773 118.700 -0.146 0.000 2.461 210 N HA 0.290 5.030 4.740 -0.000 0.000 0.284 210 N C -1.347 174.107 175.510 -0.094 0.000 1.049 210 N CA -0.598 52.392 53.050 -0.099 0.000 0.889 210 N CB 0.992 39.426 38.487 -0.088 0.000 1.365 210 N HN 0.807 nan 8.380 nan 0.000 0.499 211 H N 4.535 123.511 119.070 -0.156 0.000 2.623 211 H HA 0.205 4.761 4.556 -0.000 0.000 0.299 211 H C 0.434 175.706 175.328 -0.093 0.000 1.052 211 H CA -0.408 55.547 56.048 -0.155 0.000 1.231 211 H CB 1.007 30.669 29.762 -0.166 0.000 1.389 211 H HN 0.629 nan 8.280 nan 0.000 0.469 212 K N 5.054 125.481 120.400 0.045 0.000 1.973 212 K HA -0.023 4.297 4.320 -0.000 0.000 0.210 212 K C -1.154 175.542 176.600 0.160 0.000 1.045 212 K CA 0.566 56.889 56.287 0.061 0.000 0.937 212 K CB -1.661 30.825 32.500 -0.024 0.000 0.721 212 K HN 0.405 nan 8.250 nan 0.000 0.438 213 P HA -0.143 nan 4.420 nan 0.000 0.217 213 P C 1.571 178.959 177.300 0.147 0.000 1.148 213 P CA 1.979 65.193 63.100 0.191 0.000 0.828 213 P CB -0.122 31.704 31.700 0.210 0.000 0.783 214 S N -1.492 114.288 115.700 0.132 0.000 2.461 214 S HA -0.076 4.394 4.470 -0.000 0.000 0.228 214 S C 1.376 175.937 174.600 -0.065 0.000 1.005 214 S CA 0.855 58.918 58.200 -0.229 0.000 0.942 214 S CB -1.268 61.498 63.200 -0.723 0.000 0.776 214 S HN 0.152 nan 8.310 nan 0.000 0.514 215 N N 0.196 118.910 118.700 0.023 0.000 2.909 215 N HA -0.162 4.578 4.740 -0.000 0.000 0.242 215 N C -0.881 174.623 175.510 -0.010 0.000 0.975 215 N CA 1.535 54.590 53.050 0.008 0.000 0.921 215 N CB -2.038 36.446 38.487 -0.005 0.000 1.112 215 N HN 0.583 nan 8.380 nan 0.000 0.581 216 T N 0.036 114.577 114.554 -0.021 0.000 2.823 216 T HA 0.511 4.861 4.350 -0.000 0.000 0.279 216 T C -0.435 174.251 174.700 -0.024 0.000 0.998 216 T CA -0.789 61.290 62.100 -0.034 0.000 0.994 216 T CB 2.261 71.091 68.868 -0.063 0.000 0.960 216 T HN 0.246 nan 8.240 nan 0.000 0.448 217 K N 1.829 122.208 120.400 -0.036 0.000 2.328 217 K HA 0.832 5.152 4.320 -0.000 0.000 0.246 217 K C -1.699 174.864 176.600 -0.060 0.000 0.955 217 K CA -0.880 55.377 56.287 -0.050 0.000 0.817 217 K CB 2.430 34.901 32.500 -0.047 0.000 1.208 217 K HN 0.511 nan 8.250 nan 0.000 0.432 218 V N 1.552 121.418 119.914 -0.080 0.000 3.242 218 V HA 0.485 4.605 4.120 -0.000 0.000 0.298 218 V C -2.043 173.988 176.094 -0.104 0.000 1.352 218 V CA -0.673 61.578 62.300 -0.082 0.000 1.052 218 V CB 2.490 34.263 31.823 -0.084 0.000 1.101 218 V HN 0.927 nan 8.190 nan 0.000 0.446 219 D N 2.731 123.079 120.400 -0.088 0.000 2.738 219 D HA 0.621 5.261 4.640 -0.000 0.000 0.237 219 D C -1.412 174.847 176.300 -0.069 0.000 1.123 219 D CA -0.497 53.444 54.000 -0.098 0.000 0.856 219 D CB 2.444 43.201 40.800 -0.072 0.000 1.552 219 D HN 0.487 nan 8.370 nan 0.000 0.480 220 K N 0.877 121.234 120.400 -0.072 0.000 2.498 220 K HA 0.359 4.679 4.320 -0.000 0.000 0.254 220 K C -1.343 175.279 176.600 0.036 0.000 0.933 220 K CA -0.753 55.525 56.287 -0.014 0.000 0.806 220 K CB 2.150 34.641 32.500 -0.015 0.000 1.301 220 K HN 0.203 nan 8.250 nan 0.000 0.432 221 K N 2.766 123.210 120.400 0.073 0.000 2.172 221 K HA 0.405 4.725 4.320 -0.000 0.000 0.276 221 K C -1.020 175.674 176.600 0.157 0.000 1.013 221 K CA -0.744 55.616 56.287 0.121 0.000 0.913 221 K CB 1.121 33.676 32.500 0.091 0.000 1.055 221 K HN 0.378 nan 8.250 nan 0.000 0.461 222 V N 5.379 125.431 119.914 0.229 0.000 2.299 222 V HA 0.177 4.297 4.120 -0.000 0.000 0.255 222 V C -0.378 175.825 176.094 0.182 0.000 1.100 222 V CA -0.362 62.073 62.300 0.225 0.000 0.938 222 V CB 0.450 32.447 31.823 0.291 0.000 1.139 222 V HN 0.728 nan 8.190 nan 0.000 0.490 223 E N 4.610 124.889 120.200 0.133 0.000 2.187 223 E HA 0.522 4.872 4.350 -0.000 0.000 0.268 223 E C -2.171 174.481 176.600 0.087 0.000 0.896 223 E CA -1.576 54.885 56.400 0.103 0.000 0.766 223 E CB 2.333 32.080 29.700 0.079 0.000 1.142 223 E HN 0.453 nan 8.360 nan 0.000 0.408 224 P HA 0.000 nan 4.420 nan 0.000 0.216 224 P CA 0.000 63.136 63.100 0.061 0.000 0.800 224 P CB 0.000 31.734 31.700 0.057 0.000 0.726