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 1m3d_1_F DATA FIRST_RESID 4 DATA SEQUENCE GYLLVKHSQT DQEPMcPVGM NKLWSGYSLL YFEGQEKAHN QDLGLAGScL DATA SEQUENCE ARFSTMPFLY cNPGDVcYYA SRNDKSYWLS TTAPLPMMPV AEEDIRPYIS DATA SEQUENCE RcSVcEAPAV AIAVHSQDVS IPHcPAGWRS LWIGYSFLMH TAAGDEGGGQ DATA SEQUENCE SLVSPGScLE DFRATPFIEc NGARGTcHYY ANKYSFWLTT IPEQSFQGTP DATA SEQUENCE SADTLKAGLI RTHISRcQVc MKN 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 4 G HA2 0.000 nan 3.960 nan 0.000 0.244 4 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 4 G C 0.000 174.782 174.900 -0.197 0.000 0.946 4 G CA 0.000 44.958 45.100 -0.238 0.000 0.502 5 Y N 0.642 120.948 120.300 0.011 0.000 2.497 5 Y HA 0.526 5.076 4.550 0.000 0.000 0.334 5 Y C 0.968 176.871 175.900 0.006 0.000 1.199 5 Y CA -0.191 57.916 58.100 0.011 0.000 1.425 5 Y CB 0.668 39.129 38.460 0.003 0.000 1.291 5 Y HN 0.013 nan 8.280 nan 0.000 0.562 6 L N 4.613 125.943 121.223 0.178 0.000 2.341 6 L HA 0.473 4.813 4.340 0.000 0.000 0.278 6 L C -1.001 175.907 176.870 0.064 0.000 1.005 6 L CA -1.019 53.865 54.840 0.074 0.000 0.818 6 L CB 1.679 43.759 42.059 0.035 0.000 1.259 6 L HN 0.422 nan 8.230 nan 0.000 0.418 7 L N 4.214 125.455 121.223 0.031 0.000 2.313 7 L HA 0.643 4.983 4.340 0.000 0.000 0.283 7 L C -0.765 176.112 176.870 0.012 0.000 1.013 7 L CA -0.256 54.619 54.840 0.059 0.000 0.816 7 L CB 1.836 43.945 42.059 0.084 0.000 1.236 7 L HN 0.278 nan 8.230 nan 0.000 0.419 8 V N 5.145 125.091 119.914 0.054 0.000 2.459 8 V HA 0.560 4.680 4.120 0.000 0.000 0.295 8 V C -0.311 175.776 176.094 -0.012 0.000 1.029 8 V CA -0.754 61.518 62.300 -0.047 0.000 0.874 8 V CB 1.646 33.449 31.823 -0.033 0.000 0.985 8 V HN 0.715 nan 8.190 nan 0.000 0.438 9 K N 3.617 123.891 120.400 -0.209 0.000 2.378 9 K HA 0.613 4.933 4.320 0.000 0.000 0.252 9 K C -1.248 175.095 176.600 -0.429 0.000 0.931 9 K CA -0.845 55.272 56.287 -0.284 0.000 0.794 9 K CB 1.939 34.272 32.500 -0.280 0.000 1.181 9 K HN 0.691 nan 8.250 nan 0.000 0.425 10 H N 0.987 119.981 119.070 -0.126 0.000 2.505 10 H HA 0.073 4.629 4.556 0.000 0.000 0.338 10 H C 0.763 176.023 175.328 -0.113 0.000 1.057 10 H CA -0.286 55.729 56.048 -0.056 0.000 1.202 10 H CB 2.151 31.929 29.762 0.027 0.000 1.466 10 H HN 0.810 nan 8.280 nan 0.000 0.499 11 S N 2.208 117.913 115.700 0.008 0.000 2.414 11 S HA -0.126 4.344 4.470 0.000 0.000 0.227 11 S C 0.774 175.374 174.600 -0.001 0.000 1.022 11 S CA 0.628 58.806 58.200 -0.038 0.000 0.958 11 S CB 0.136 63.309 63.200 -0.044 0.000 0.797 11 S HN 0.781 nan 8.310 nan 0.000 0.493 12 Q N 0.760 120.591 119.800 0.051 0.000 2.465 12 Q HA -0.151 4.190 4.340 0.000 0.000 0.248 12 Q C 0.016 176.033 176.000 0.028 0.000 0.819 12 Q CA 1.037 56.871 55.803 0.052 0.000 1.219 12 Q CB -2.509 26.250 28.738 0.035 0.000 1.472 12 Q HN 0.929 nan 8.270 nan 0.000 0.630 13 T N -4.103 110.460 114.554 0.014 0.000 2.838 13 T HA 0.392 4.742 4.350 0.000 0.000 0.292 13 T C 0.362 175.052 174.700 -0.016 0.000 1.113 13 T CA -0.287 61.806 62.100 -0.011 0.000 1.008 13 T CB 1.491 70.344 68.868 -0.026 0.000 1.259 13 T HN 0.095 nan 8.240 nan 0.000 0.520 14 D N -0.275 120.102 120.400 -0.037 0.000 2.328 14 D HA 0.025 4.665 4.640 0.000 0.000 0.226 14 D C -0.156 176.111 176.300 -0.055 0.000 1.066 14 D CA -0.039 53.934 54.000 -0.045 0.000 0.861 14 D CB 0.148 40.912 40.800 -0.059 0.000 0.912 14 D HN 0.389 nan 8.370 nan 0.000 0.521 15 Q N 0.865 120.633 119.800 -0.053 0.000 2.312 15 Q HA 0.306 4.646 4.340 0.000 0.000 0.263 15 Q C -0.263 175.696 176.000 -0.067 0.000 0.995 15 Q CA -0.545 55.224 55.803 -0.057 0.000 0.853 15 Q CB 1.985 30.696 28.738 -0.046 0.000 1.300 15 Q HN 0.253 nan 8.270 nan 0.000 0.448 16 E N 2.895 123.049 120.200 -0.077 0.000 2.414 16 E HA 0.103 4.453 4.350 0.000 0.000 0.263 16 E C -2.092 174.463 176.600 -0.075 0.000 1.000 16 E CA -1.230 55.120 56.400 -0.084 0.000 0.914 16 E CB 0.127 29.782 29.700 -0.075 0.000 0.948 16 E HN 0.210 nan 8.360 nan 0.000 0.444 17 P HA 0.076 nan 4.420 nan 0.000 0.277 17 P C -0.640 176.611 177.300 -0.081 0.000 1.240 17 P CA -0.131 62.910 63.100 -0.098 0.000 0.798 17 P CB 0.602 32.218 31.700 -0.141 0.000 0.979 18 M N 1.355 120.916 119.600 -0.065 0.000 2.216 18 M HA 0.178 4.658 4.480 0.000 0.000 0.356 18 M C -0.128 176.149 176.300 -0.038 0.000 1.205 18 M CA -0.297 54.977 55.300 -0.043 0.000 1.122 18 M CB 0.542 33.126 32.600 -0.027 0.000 1.571 18 M HN 0.361 nan 8.290 nan 0.000 0.464 19 c N 4.799 123.381 118.600 -0.030 0.000 2.605 19 c HA 0.347 4.917 4.570 0.000 0.000 0.404 19 c C -1.543 172.551 174.090 0.008 0.000 1.284 19 c CA -0.628 55.691 56.329 -0.016 0.000 2.199 19 c CB 0.061 42.557 42.510 -0.023 0.000 2.647 19 c HN 0.582 nan 8.230 nan 0.000 0.604 20 P HA 0.040 nan 4.420 nan 0.000 0.267 20 P C -0.290 177.024 177.300 0.024 0.000 1.200 20 P CA 0.010 63.134 63.100 0.040 0.000 0.772 20 P CB 0.315 32.052 31.700 0.062 0.000 0.855 21 V N 3.123 123.050 119.914 0.021 0.000 2.557 21 V HA 0.257 4.377 4.120 0.000 0.000 0.301 21 V C 1.358 177.459 176.094 0.013 0.000 1.026 21 V CA 2.037 64.345 62.300 0.014 0.000 1.137 21 V CB -0.502 31.329 31.823 0.012 0.000 0.917 21 V HN 0.977 nan 8.190 nan 0.000 0.484 22 G N 5.068 113.873 108.800 0.010 0.000 2.232 22 G HA2 -0.223 3.737 3.960 0.000 0.000 0.226 22 G HA3 -0.223 3.737 3.960 0.000 0.000 0.226 22 G C 0.127 175.033 174.900 0.010 0.000 0.996 22 G CA 0.227 45.332 45.100 0.009 0.000 0.626 22 G HN 0.764 nan 8.290 nan 0.000 0.509 23 M N 2.134 121.741 119.600 0.011 0.000 2.129 23 M HA 0.353 4.833 4.480 0.000 0.000 0.348 23 M C -0.411 175.891 176.300 0.004 0.000 1.116 23 M CA -0.634 54.672 55.300 0.011 0.000 1.022 23 M CB 0.959 33.568 32.600 0.015 0.000 1.599 23 M HN 0.098 nan 8.290 nan 0.000 0.449 24 N N 3.307 122.010 118.700 0.005 0.000 2.520 24 N HA 0.120 4.860 4.740 0.000 0.000 0.273 24 N C -0.576 174.930 175.510 -0.007 0.000 1.155 24 N CA -0.044 53.009 53.050 0.005 0.000 0.967 24 N CB 1.114 39.609 38.487 0.014 0.000 1.092 24 N HN 0.533 nan 8.380 nan 0.000 0.457 25 K N 2.203 122.598 120.400 -0.008 0.000 2.312 25 K HA 0.108 4.428 4.320 0.000 0.000 0.287 25 K C 0.666 177.270 176.600 0.007 0.000 1.062 25 K CA -0.474 55.794 56.287 -0.031 0.000 0.934 25 K CB 0.549 33.033 32.500 -0.027 0.000 1.027 25 K HN 0.307 nan 8.250 nan 0.000 0.478 26 L N 4.540 125.746 121.223 -0.028 0.000 2.131 26 L HA 0.120 4.460 4.340 0.000 0.000 0.206 26 L C 0.086 177.157 176.870 0.336 0.000 1.087 26 L CA 1.011 55.929 54.840 0.131 0.000 0.767 26 L CB -0.491 41.638 42.059 0.116 0.000 0.917 26 L HN 0.831 nan 8.230 nan 0.000 0.441 27 W N -4.833 116.484 121.300 0.028 0.000 3.002 27 W HA 0.599 5.259 4.660 0.000 0.000 0.346 27 W C -1.233 175.296 176.519 0.017 0.000 1.158 27 W CA -1.111 56.251 57.345 0.029 0.000 1.150 27 W CB 0.058 29.547 29.460 0.048 0.000 1.446 27 W HN -0.396 nan 8.180 nan 0.000 0.564 28 S N 0.298 116.171 115.700 0.289 0.000 2.638 28 S HA 0.965 5.435 4.470 0.000 0.000 0.302 28 S C -0.146 174.631 174.600 0.294 0.000 1.096 28 S CA -0.035 58.242 58.200 0.128 0.000 0.953 28 S CB 1.726 64.941 63.200 0.026 0.000 1.107 28 S HN 1.273 nan 8.310 nan 0.000 0.503 29 G N 0.171 109.052 108.800 0.135 0.000 2.510 29 G HA2 0.530 4.490 3.960 0.000 0.000 0.277 29 G HA3 0.530 4.490 3.960 0.000 0.000 0.277 29 G C -2.351 172.504 174.900 -0.074 0.000 1.223 29 G CA -0.508 44.694 45.100 0.169 0.000 0.887 29 G HN 0.491 nan 8.290 nan 0.000 0.485 30 Y N 0.554 121.073 120.300 0.366 0.000 2.409 30 Y HA 0.572 5.122 4.550 0.000 0.000 0.339 30 Y C 0.622 176.882 175.900 0.599 0.000 1.033 30 Y CA -0.735 57.603 58.100 0.397 0.000 1.094 30 Y CB 2.334 40.979 38.460 0.310 0.000 1.210 30 Y HN 0.275 nan 8.280 nan 0.000 0.456 31 S N 3.853 119.964 115.700 0.685 0.000 2.503 31 S HA 0.119 4.590 4.470 0.000 0.000 0.317 31 S C -0.427 174.532 174.600 0.599 0.000 1.162 31 S CA -0.341 58.224 58.200 0.608 0.000 1.124 31 S CB -0.533 62.922 63.200 0.425 0.000 1.207 31 S HN 0.432 nan 8.310 nan 0.000 0.538 32 L N 5.081 126.534 121.223 0.383 0.000 2.281 32 L HA 0.370 4.710 4.340 0.000 0.000 0.285 32 L C 0.518 177.288 176.870 -0.167 0.000 1.074 32 L CA 0.031 54.797 54.840 -0.124 0.000 0.817 32 L CB 0.747 42.643 42.059 -0.272 0.000 1.168 32 L HN 0.529 nan 8.230 nan 0.000 0.434 33 L N 6.138 127.229 121.223 -0.218 0.000 2.185 33 L HA 0.343 4.683 4.340 0.000 0.000 0.198 33 L C -0.485 176.347 176.870 -0.063 0.000 1.079 33 L CA 0.916 55.685 54.840 -0.119 0.000 0.780 33 L CB -0.112 41.890 42.059 -0.095 0.000 0.955 33 L HN 0.771 nan 8.230 nan 0.000 0.462 34 Y N -4.440 115.666 120.300 -0.323 0.000 2.702 34 Y HA 0.579 5.129 4.550 0.000 0.000 0.336 34 Y C -1.501 174.355 175.900 -0.073 0.000 1.203 34 Y CA -2.329 55.587 58.100 -0.307 0.000 1.072 34 Y CB -0.006 38.344 38.460 -0.184 0.000 1.327 34 Y HN -0.174 nan 8.280 nan 0.000 0.456 35 F N 1.000 120.980 119.950 0.050 0.000 2.470 35 F HA 0.627 5.155 4.527 0.000 0.000 0.329 35 F C -0.119 175.759 175.800 0.130 0.000 1.072 35 F CA -1.488 56.511 58.000 -0.003 0.000 0.989 35 F CB 2.025 40.827 39.000 -0.329 0.000 1.193 35 F HN 0.576 nan 8.300 nan 0.000 0.481 36 E N 0.630 121.059 120.200 0.382 0.000 2.235 36 E HA 0.497 4.847 4.350 0.000 0.000 0.252 36 E C -0.692 176.060 176.600 0.253 0.000 0.886 36 E CA -0.453 56.139 56.400 0.320 0.000 0.767 36 E CB 1.804 31.729 29.700 0.374 0.000 1.205 36 E HN 0.808 nan 8.360 nan 0.000 0.421 37 G N 2.501 111.368 108.800 0.112 0.000 2.544 37 G HA2 0.211 4.172 3.960 0.000 0.000 0.313 37 G HA3 0.211 4.172 3.960 0.000 0.000 0.313 37 G C -0.033 174.867 174.900 -0.000 0.000 1.316 37 G CA -0.288 44.857 45.100 0.074 0.000 0.944 37 G HN 0.399 nan 8.290 nan 0.000 0.489 38 Q N 0.719 120.496 119.800 -0.037 0.000 2.475 38 Q HA -0.181 4.159 4.340 0.000 0.000 0.280 38 Q C 0.408 176.399 176.000 -0.014 0.000 1.234 38 Q CA 1.254 57.016 55.803 -0.068 0.000 0.873 38 Q CB -1.207 27.459 28.738 -0.120 0.000 1.256 38 Q HN 1.071 nan 8.270 nan 0.000 0.475 39 E N -1.694 118.524 120.200 0.030 0.000 2.586 39 E HA -0.224 4.126 4.350 0.000 0.000 0.259 39 E C -0.314 176.316 176.600 0.051 0.000 1.107 39 E CA 1.700 58.132 56.400 0.054 0.000 0.754 39 E CB -0.582 29.135 29.700 0.029 0.000 1.335 39 E HN 0.388 nan 8.360 nan 0.000 0.411 40 K N 0.023 120.457 120.400 0.056 0.000 2.502 40 K HA 0.724 5.044 4.320 0.000 0.000 0.254 40 K C -0.813 175.840 176.600 0.090 0.000 0.947 40 K CA -0.204 56.107 56.287 0.040 0.000 0.834 40 K CB 1.336 33.839 32.500 0.005 0.000 1.112 40 K HN 0.104 nan 8.250 nan 0.000 0.427 41 A N 3.423 126.293 122.820 0.082 0.000 2.354 41 A HA 0.409 4.729 4.320 0.000 0.000 0.269 41 A C -1.045 176.601 177.584 0.103 0.000 1.109 41 A CA -0.114 52.008 52.037 0.141 0.000 0.800 41 A CB 0.087 19.045 19.000 -0.070 0.000 1.045 41 A HN 0.833 nan 8.150 nan 0.000 0.489 42 H N 2.314 121.420 119.070 0.060 0.000 2.970 42 H HA 0.349 4.905 4.556 0.000 0.000 0.315 42 H C -0.595 174.703 175.328 -0.050 0.000 0.992 42 H CA -0.597 55.433 56.048 -0.031 0.000 1.363 42 H CB 0.354 30.097 29.762 -0.033 0.000 1.532 42 H HN 0.738 nan 8.280 nan 0.000 0.514 43 N N 3.375 121.758 118.700 -0.529 0.000 2.476 43 N HA 0.184 4.925 4.740 0.000 0.000 0.275 43 N C -0.655 174.522 175.510 -0.554 0.000 1.190 43 N CA -0.637 52.152 53.050 -0.435 0.000 0.977 43 N CB 1.275 39.575 38.487 -0.312 0.000 1.200 43 N HN 0.564 nan 8.380 nan 0.000 0.515 44 Q N 0.905 120.500 119.800 -0.342 0.000 2.333 44 Q HA 0.167 4.507 4.340 0.000 0.000 0.267 44 Q C -1.021 174.912 176.000 -0.112 0.000 1.012 44 Q CA -0.558 55.106 55.803 -0.231 0.000 0.824 44 Q CB 1.799 30.421 28.738 -0.195 0.000 1.290 44 Q HN 0.501 nan 8.270 nan 0.000 0.449 45 D N 2.908 123.274 120.400 -0.056 0.000 2.382 45 D HA -0.005 4.635 4.640 0.000 0.000 0.259 45 D C 0.945 177.287 176.300 0.071 0.000 1.224 45 D CA 0.151 54.149 54.000 -0.003 0.000 0.894 45 D CB 0.790 41.600 40.800 0.017 0.000 1.127 45 D HN 0.548 nan 8.370 nan 0.000 0.487 46 L N 3.288 124.562 121.223 0.086 0.000 2.447 46 L HA -0.088 4.252 4.340 0.000 0.000 0.225 46 L C 2.159 179.225 176.870 0.326 0.000 1.148 46 L CA 1.080 56.029 54.840 0.181 0.000 0.808 46 L CB -0.081 42.036 42.059 0.096 0.000 0.928 46 L HN 0.493 nan 8.230 nan 0.000 0.448 47 G N -0.839 108.092 108.800 0.220 0.000 3.088 47 G HA2 0.243 4.204 3.960 0.000 0.000 0.217 47 G HA3 0.243 4.204 3.960 0.000 0.000 0.217 47 G C 0.597 175.591 174.900 0.157 0.000 1.159 47 G CA -0.269 44.957 45.100 0.210 0.000 0.760 47 G HN 0.091 nan 8.290 nan 0.000 0.550 48 L N -0.229 121.081 121.223 0.146 0.000 2.334 48 L HA 0.514 4.854 4.340 0.000 0.000 0.272 48 L C 1.705 178.657 176.870 0.137 0.000 1.020 48 L CA -0.920 53.993 54.840 0.122 0.000 0.812 48 L CB 1.871 43.992 42.059 0.102 0.000 1.264 48 L HN 0.027 nan 8.230 nan 0.000 0.439 49 A N 1.674 124.571 122.820 0.128 0.000 2.070 49 A HA -0.090 4.230 4.320 0.000 0.000 0.220 49 A C 1.982 179.748 177.584 0.304 0.000 1.159 49 A CA 1.689 53.823 52.037 0.162 0.000 0.656 49 A CB -0.870 18.236 19.000 0.177 0.000 0.800 49 A HN 1.013 nan 8.150 nan 0.000 0.453 50 G N 0.001 108.941 108.800 0.233 0.000 2.470 50 G HA2 -0.137 3.823 3.960 0.000 0.000 0.220 50 G HA3 -0.137 3.823 3.960 0.000 0.000 0.220 50 G C 1.670 176.679 174.900 0.182 0.000 1.121 50 G CA 1.365 46.588 45.100 0.205 0.000 0.766 50 G HN 0.878 nan 8.290 nan 0.000 0.553 51 S N -1.817 114.001 115.700 0.196 0.000 2.603 51 S HA 0.097 4.568 4.470 0.000 0.000 0.220 51 S C 0.793 175.617 174.600 0.373 0.000 0.967 51 S CA -0.015 58.313 58.200 0.214 0.000 0.920 51 S CB -0.322 63.022 63.200 0.241 0.000 0.773 51 S HN 0.182 nan 8.310 nan 0.000 0.529 52 c N 2.363 121.197 118.600 0.390 0.000 2.317 52 c HA 0.665 5.235 4.570 0.000 0.000 0.306 52 c C -0.376 174.073 174.090 0.598 0.000 1.087 52 c CA -1.161 55.444 56.329 0.461 0.000 1.529 52 c CB -1.020 41.652 42.510 0.270 0.000 1.880 52 c HN 0.633 nan 8.230 nan 0.000 0.417 53 L N 5.603 127.167 121.223 0.569 0.000 2.265 53 L HA 0.494 4.834 4.340 0.000 0.000 0.288 53 L C 1.333 178.530 176.870 0.545 0.000 1.058 53 L CA 0.484 55.638 54.840 0.523 0.000 0.809 53 L CB 1.231 43.640 42.059 0.582 0.000 1.179 53 L HN 0.779 nan 8.230 nan 0.000 0.429 54 A N 5.845 128.877 122.820 0.352 0.000 1.908 54 A HA -0.080 4.240 4.320 0.000 0.000 0.218 54 A C 1.051 178.880 177.584 0.408 0.000 1.181 54 A CA 1.297 53.519 52.037 0.309 0.000 0.627 54 A CB -0.247 18.781 19.000 0.046 0.000 0.818 54 A HN 0.697 nan 8.150 nan 0.000 0.445 55 R N -1.510 119.185 120.500 0.326 0.000 2.393 55 R HA 0.503 4.843 4.340 0.000 0.000 0.315 55 R C -1.139 175.271 176.300 0.184 0.000 0.952 55 R CA -0.577 55.673 56.100 0.250 0.000 0.842 55 R CB 1.360 31.741 30.300 0.136 0.000 1.163 55 R HN 0.360 nan 8.270 nan 0.000 0.450 56 F N 1.595 121.381 119.950 -0.273 0.000 2.380 56 F HA 0.479 5.006 4.527 0.000 0.000 0.325 56 F C 0.045 175.680 175.800 -0.274 0.000 1.136 56 F CA 0.293 57.974 58.000 -0.531 0.000 1.171 56 F CB 1.455 39.617 39.000 -1.397 0.000 1.230 56 F HN 0.438 nan 8.300 nan 0.000 0.554 57 S N 1.388 116.238 115.700 -1.416 0.000 2.578 57 S HA 0.185 4.655 4.470 0.000 0.000 0.285 57 S C 0.303 174.344 174.600 -0.932 0.000 1.126 57 S CA -0.122 57.591 58.200 -0.813 0.000 0.878 57 S CB 0.617 63.670 63.200 -0.245 0.000 1.091 57 S HN 0.990 nan 8.310 nan 0.000 0.450 58 T N 0.954 115.225 114.554 -0.471 0.000 2.962 58 T HA 0.068 4.418 4.350 0.000 0.000 0.270 58 T C 0.711 175.303 174.700 -0.180 0.000 1.088 58 T CA 1.079 63.056 62.100 -0.204 0.000 1.127 58 T CB -0.251 68.580 68.868 -0.063 0.000 0.883 58 T HN 0.448 nan 8.240 nan 0.000 0.493 59 M N 2.819 122.271 119.600 -0.248 0.000 1.960 59 M HA 0.406 4.886 4.480 0.000 0.000 0.271 59 M C -2.642 173.499 176.300 -0.265 0.000 0.862 59 M CA -3.254 51.797 55.300 -0.415 0.000 0.854 59 M CB 1.948 34.221 32.600 -0.546 0.000 1.575 59 M HN -0.203 nan 8.290 nan 0.000 0.375 60 P HA 0.156 nan 4.420 nan 0.000 0.249 60 P C -0.610 176.689 177.300 -0.001 0.000 1.229 60 P CA 0.381 63.463 63.100 -0.031 0.000 0.788 60 P CB -0.350 31.452 31.700 0.170 0.000 1.072 61 F N 0.117 119.975 119.950 -0.154 0.000 2.675 61 F HA 0.754 5.281 4.527 0.000 0.000 0.324 61 F C -1.033 174.838 175.800 0.118 0.000 1.106 61 F CA -1.847 56.095 58.000 -0.096 0.000 0.970 61 F CB 0.467 39.267 39.000 -0.334 0.000 1.385 61 F HN -0.283 nan 8.300 nan 0.000 0.489 62 L N 0.046 121.500 121.223 0.385 0.000 2.397 62 L HA 0.862 5.202 4.340 0.000 0.000 0.251 62 L C -1.422 175.688 176.870 0.401 0.000 1.064 62 L CA -1.483 53.562 54.840 0.340 0.000 0.859 62 L CB 1.513 43.737 42.059 0.275 0.000 1.468 62 L HN 0.938 nan 8.230 nan 0.000 0.411 63 Y N -1.815 118.610 120.300 0.208 0.000 2.588 63 Y HA 0.915 5.465 4.550 0.000 0.000 0.343 63 Y C -1.211 174.766 175.900 0.128 0.000 1.065 63 Y CA -1.453 56.746 58.100 0.165 0.000 1.038 63 Y CB 1.557 40.121 38.460 0.174 0.000 1.297 63 Y HN 0.899 nan 8.280 nan 0.000 0.467 64 c N 2.336 121.039 118.600 0.172 0.000 2.889 64 c HA 0.691 5.261 4.570 0.000 0.000 0.307 64 c C -0.814 173.389 174.090 0.188 0.000 1.251 64 c CA -0.898 55.450 56.329 0.032 0.000 1.593 64 c CB 1.371 43.885 42.510 0.007 0.000 2.104 64 c HN 0.995 nan 8.230 nan 0.000 0.476 65 N N -0.060 118.710 118.700 0.118 0.000 2.432 65 N HA 0.579 5.319 4.740 0.000 0.000 0.292 65 N C -2.514 173.036 175.510 0.067 0.000 1.193 65 N CA -1.685 51.450 53.050 0.142 0.000 0.878 65 N CB 0.157 38.751 38.487 0.178 0.000 1.252 65 N HN 0.208 nan 8.380 nan 0.000 0.520 66 P HA 0.029 nan 4.420 nan 0.000 0.226 66 P C 0.869 178.181 177.300 0.020 0.000 1.146 66 P CA 1.062 64.183 63.100 0.034 0.000 0.773 66 P CB -0.070 31.650 31.700 0.034 0.000 0.772 67 G N -0.870 107.943 108.800 0.022 0.000 3.124 67 G HA2 -0.050 3.910 3.960 0.000 0.000 0.212 67 G HA3 -0.050 3.910 3.960 0.000 0.000 0.212 67 G C -0.252 174.639 174.900 -0.016 0.000 1.181 67 G CA -0.127 44.977 45.100 0.007 0.000 0.803 67 G HN 0.065 nan 8.290 nan 0.000 0.529 68 D N -1.105 119.282 120.400 -0.022 0.000 2.716 68 D HA -0.145 4.496 4.640 0.000 0.000 0.239 68 D C -0.214 176.035 176.300 -0.085 0.000 1.125 68 D CA 0.650 54.624 54.000 -0.044 0.000 0.681 68 D CB -1.411 39.368 40.800 -0.035 0.000 1.070 68 D HN 0.218 nan 8.370 nan 0.000 0.432 69 V N 0.211 120.055 119.914 -0.117 0.000 2.638 69 V HA 0.546 4.666 4.120 0.000 0.000 0.306 69 V C 0.311 176.212 176.094 -0.320 0.000 1.052 69 V CA -0.666 61.492 62.300 -0.237 0.000 0.885 69 V CB 2.465 34.136 31.823 -0.254 0.000 0.999 69 V HN 0.357 nan 8.190 nan 0.000 0.424 70 c N 4.164 122.516 118.600 -0.413 0.000 2.507 70 c HA 0.761 5.331 4.570 0.000 0.000 0.319 70 c C -0.981 172.773 174.090 -0.560 0.000 1.208 70 c CA -1.080 55.006 56.329 -0.405 0.000 1.619 70 c CB 1.270 43.658 42.510 -0.202 0.000 2.230 70 c HN 0.769 nan 8.230 nan 0.000 0.492 71 Y N 0.849 120.888 120.300 -0.435 0.000 2.350 71 Y HA 0.500 5.050 4.550 0.000 0.000 0.338 71 Y C -0.381 175.423 175.900 -0.159 0.000 0.961 71 Y CA -0.557 57.355 58.100 -0.314 0.000 1.100 71 Y CB 1.093 39.302 38.460 -0.419 0.000 1.179 71 Y HN 0.730 nan 8.280 nan 0.000 0.454 72 Y N 2.126 122.429 120.300 0.004 0.000 2.341 72 Y HA 0.563 5.113 4.550 0.000 0.000 0.338 72 Y C 0.468 176.350 175.900 -0.031 0.000 0.965 72 Y CA -0.790 57.289 58.100 -0.035 0.000 1.108 72 Y CB 1.376 39.800 38.460 -0.061 0.000 1.180 72 Y HN 0.832 nan 8.280 nan 0.000 0.458 73 A N 3.654 125.954 122.820 -0.866 0.000 2.748 73 A HA -0.247 4.073 4.320 0.000 0.000 0.297 73 A C 0.504 177.912 177.584 -0.294 0.000 1.508 73 A CA 1.486 53.108 52.037 -0.691 0.000 0.799 73 A CB -2.121 16.317 19.000 -0.937 0.000 1.011 73 A HN 0.694 nan 8.150 nan 0.000 0.500 74 S N -1.825 113.783 115.700 -0.153 0.000 2.664 74 S HA 0.411 4.881 4.470 0.000 0.000 0.245 74 S C 0.661 175.182 174.600 -0.132 0.000 1.019 74 S CA 0.368 58.512 58.200 -0.093 0.000 0.996 74 S CB 0.344 63.558 63.200 0.024 0.000 0.878 74 S HN 0.801 nan 8.310 nan 0.000 0.493 75 R N 0.997 121.440 120.500 -0.095 0.000 2.892 75 R HA 0.394 4.734 4.340 0.000 0.000 0.093 75 R C -0.886 175.371 176.300 -0.072 0.000 0.584 75 R CA -0.353 55.702 56.100 -0.075 0.000 0.395 75 R CB 0.225 30.522 30.300 -0.006 0.000 0.346 75 R HN 0.124 nan 8.270 nan 0.000 0.322 76 N N 0.315 118.985 118.700 -0.051 0.000 2.466 76 N HA 0.166 4.906 4.740 0.000 0.000 0.272 76 N C -1.548 173.946 175.510 -0.027 0.000 1.455 76 N CA -0.177 52.844 53.050 -0.048 0.000 0.875 76 N CB 0.755 39.218 38.487 -0.040 0.000 1.372 76 N HN 0.227 nan 8.380 nan 0.000 0.492 77 D N 1.431 121.815 120.400 -0.025 0.000 2.383 77 D HA 0.310 4.950 4.640 0.000 0.000 0.248 77 D C 0.207 176.508 176.300 0.002 0.000 1.170 77 D CA 0.422 54.449 54.000 0.045 0.000 0.977 77 D CB 1.172 42.059 40.800 0.144 0.000 1.120 77 D HN 0.232 nan 8.370 nan 0.000 0.481 78 K N -1.496 118.969 120.400 0.109 0.000 2.466 78 K HA 0.713 5.034 4.320 0.000 0.000 0.277 78 K C -1.182 175.489 176.600 0.118 0.000 1.039 78 K CA -1.014 55.282 56.287 0.016 0.000 0.904 78 K CB 1.550 33.997 32.500 -0.088 0.000 1.506 78 K HN 0.382 nan 8.250 nan 0.000 0.441 79 S N -0.326 115.354 115.700 -0.034 0.000 2.569 79 S HA 0.604 5.074 4.470 0.000 0.000 0.280 79 S C -1.488 172.937 174.600 -0.291 0.000 1.111 79 S CA -0.806 57.415 58.200 0.035 0.000 0.887 79 S CB 0.659 64.002 63.200 0.239 0.000 1.095 79 S HN 0.548 nan 8.310 nan 0.000 0.476 80 Y N 0.021 120.069 120.300 -0.421 0.000 2.425 80 Y HA 0.691 5.241 4.550 0.000 0.000 0.344 80 Y C -1.094 174.559 175.900 -0.413 0.000 0.969 80 Y CA -0.513 57.399 58.100 -0.314 0.000 1.052 80 Y CB 1.660 39.717 38.460 -0.670 0.000 1.215 80 Y HN 0.808 nan 8.280 nan 0.000 0.451 81 W N 2.931 124.401 121.300 0.283 0.000 2.950 81 W HA 0.587 5.247 4.660 0.000 0.000 0.340 81 W C -1.393 175.282 176.519 0.259 0.000 1.139 81 W CA -0.926 56.578 57.345 0.266 0.000 1.188 81 W CB 0.836 30.494 29.460 0.330 0.000 1.426 81 W HN 0.168 nan 8.180 nan 0.000 0.531 82 L N 2.702 124.171 121.223 0.409 0.000 2.485 82 L HA 0.314 4.654 4.340 0.000 0.000 0.275 82 L C 0.744 177.799 176.870 0.308 0.000 1.207 82 L CA 0.529 55.538 54.840 0.282 0.000 0.855 82 L CB 0.205 42.342 42.059 0.130 0.000 1.114 82 L HN 0.532 nan 8.230 nan 0.000 0.485 83 S N 0.912 116.768 115.700 0.260 0.000 2.766 83 S HA 0.863 5.333 4.470 0.000 0.000 0.307 83 S C 0.038 174.741 174.600 0.173 0.000 1.121 83 S CA -0.128 58.222 58.200 0.249 0.000 0.980 83 S CB 1.554 64.956 63.200 0.335 0.000 1.159 83 S HN 0.745 nan 8.310 nan 0.000 0.546 84 T N -2.295 112.351 114.554 0.154 0.000 2.893 84 T HA 0.457 4.807 4.350 0.000 0.000 0.281 84 T C 1.163 175.888 174.700 0.043 0.000 1.027 84 T CA 0.137 62.273 62.100 0.060 0.000 0.953 84 T CB 0.132 68.994 68.868 -0.010 0.000 1.434 84 T HN 0.910 nan 8.240 nan 0.000 0.597 85 T N -1.879 112.663 114.554 -0.019 0.000 3.169 85 T HA 0.462 4.812 4.350 0.000 0.000 0.250 85 T C 0.958 175.618 174.700 -0.067 0.000 1.111 85 T CA -0.092 61.984 62.100 -0.039 0.000 1.010 85 T CB -0.872 67.969 68.868 -0.045 0.000 0.984 85 T HN 0.961 nan 8.240 nan 0.000 0.537 86 A N 3.891 126.636 122.820 -0.124 0.000 2.565 86 A HA 0.392 4.712 4.320 0.000 0.000 0.237 86 A C -1.554 176.008 177.584 -0.036 0.000 1.053 86 A CA -1.066 50.820 52.037 -0.252 0.000 0.755 86 A CB -0.266 18.216 19.000 -0.862 0.000 0.980 86 A HN 0.420 nan 8.150 nan 0.000 0.506 87 P HA 0.052 nan 4.420 nan 0.000 0.268 87 P C -0.382 177.008 177.300 0.150 0.000 1.205 87 P CA -0.203 62.921 63.100 0.039 0.000 0.771 87 P CB 0.400 32.111 31.700 0.019 0.000 0.858 88 L N 4.874 126.082 121.223 -0.024 0.000 2.584 88 L HA 0.062 4.402 4.340 0.000 0.000 0.272 88 L C -1.203 175.704 176.870 0.062 0.000 1.195 88 L CA -0.560 54.230 54.840 -0.084 0.000 0.920 88 L CB -0.968 40.955 42.059 -0.228 0.000 1.173 88 L HN 0.371 nan 8.230 nan 0.000 0.489 89 P HA 0.185 nan 4.420 nan 0.000 0.277 89 P C 0.603 177.978 177.300 0.125 0.000 1.240 89 P CA -0.592 62.579 63.100 0.118 0.000 0.798 89 P CB 1.105 32.834 31.700 0.049 0.000 0.979 90 M N 0.716 120.353 119.600 0.062 0.000 2.394 90 M HA 0.019 4.499 4.480 0.000 0.000 0.264 90 M C 1.162 177.473 176.300 0.017 0.000 1.073 90 M CA 1.567 56.896 55.300 0.048 0.000 1.111 90 M CB -0.327 32.282 32.600 0.017 0.000 1.401 90 M HN 0.479 nan 8.290 nan 0.000 0.448 91 M N -1.916 117.624 119.600 -0.100 0.000 2.622 91 M HA 0.600 5.080 4.480 0.000 0.000 0.276 91 M C -2.902 173.029 176.300 -0.615 0.000 1.265 91 M CA -2.055 53.022 55.300 -0.372 0.000 0.850 91 M CB 1.222 33.699 32.600 -0.204 0.000 1.720 91 M HN -0.376 nan 8.290 nan 0.000 0.465 92 P HA 0.066 nan 4.420 nan 0.000 0.264 92 P C -0.713 176.426 177.300 -0.269 0.000 1.179 92 P CA -0.261 62.500 63.100 -0.565 0.000 0.763 92 P CB 0.247 31.735 31.700 -0.353 0.000 0.806 93 V N 0.303 120.092 119.914 -0.207 0.000 2.481 93 V HA 0.821 4.941 4.120 0.000 0.000 0.286 93 V C -0.057 175.988 176.094 -0.082 0.000 1.042 93 V CA -1.068 61.159 62.300 -0.123 0.000 0.928 93 V CB 1.116 32.866 31.823 -0.121 0.000 0.986 93 V HN 0.595 nan 8.190 nan 0.000 0.462 94 A N 2.496 125.288 122.820 -0.047 0.000 2.340 94 A HA 0.755 5.075 4.320 0.000 0.000 0.331 94 A C 0.397 177.973 177.584 -0.013 0.000 1.140 94 A CA -0.089 51.929 52.037 -0.030 0.000 0.801 94 A CB 0.675 19.656 19.000 -0.031 0.000 1.234 94 A HN 1.164 nan 8.150 nan 0.000 0.469 95 E N 0.079 120.277 120.200 -0.004 0.000 3.481 95 E HA -0.357 3.993 4.350 0.000 0.000 0.436 95 E C 1.382 177.975 176.600 -0.011 0.000 1.609 95 E CA 1.709 58.111 56.400 0.002 0.000 1.448 95 E CB -0.662 29.038 29.700 0.000 0.000 1.457 95 E HN 0.931 nan 8.360 nan 0.000 0.431 96 E N 1.652 121.846 120.200 -0.011 0.000 2.219 96 E HA -0.254 4.096 4.350 0.000 0.000 0.198 96 E C 1.177 177.770 176.600 -0.013 0.000 0.998 96 E CA 2.003 58.392 56.400 -0.018 0.000 0.818 96 E CB -0.276 29.418 29.700 -0.010 0.000 0.741 96 E HN 0.352 nan 8.360 nan 0.000 0.477 97 D N 0.790 121.194 120.400 0.007 0.000 2.350 97 D HA 0.009 4.649 4.640 0.000 0.000 0.216 97 D C 2.014 178.375 176.300 0.102 0.000 0.968 97 D CA 0.454 54.483 54.000 0.048 0.000 0.894 97 D CB -0.067 40.763 40.800 0.050 0.000 0.909 97 D HN 0.375 nan 8.370 nan 0.000 0.520 98 I N 0.394 120.979 120.570 0.026 0.000 2.286 98 I HA -0.172 3.998 4.170 0.000 0.000 0.245 98 I C 2.605 178.701 176.117 -0.035 0.000 1.104 98 I CA 0.365 61.668 61.300 0.006 0.000 1.397 98 I CB -0.136 37.795 38.000 -0.115 0.000 1.072 98 I HN -0.108 nan 8.210 nan 0.000 0.417 99 R N 1.394 121.810 120.500 -0.141 0.000 2.159 99 R HA -0.230 4.110 4.340 0.000 0.000 0.249 99 R C -0.582 175.658 176.300 -0.100 0.000 1.136 99 R CA 2.453 58.450 56.100 -0.170 0.000 0.951 99 R CB -1.455 28.782 30.300 -0.105 0.000 0.876 99 R HN 0.235 nan 8.270 nan 0.000 0.440 100 P HA -0.115 nan 4.420 nan 0.000 0.225 100 P C 0.145 177.281 177.300 -0.273 0.000 1.148 100 P CA 1.216 64.201 63.100 -0.192 0.000 0.779 100 P CB -0.045 31.494 31.700 -0.269 0.000 0.780 101 Y N -1.350 118.923 120.300 -0.046 0.000 2.500 101 Y HA 0.176 4.726 4.550 0.000 0.000 0.270 101 Y C 1.192 177.091 175.900 -0.001 0.000 1.134 101 Y CA -0.108 57.993 58.100 0.001 0.000 1.293 101 Y CB -0.254 38.209 38.460 0.005 0.000 1.063 101 Y HN -0.134 nan 8.280 nan 0.000 0.534 102 I N -0.178 120.419 120.570 0.045 0.000 2.342 102 I HA 0.125 4.295 4.170 0.000 0.000 0.291 102 I C 0.573 176.760 176.117 0.115 0.000 1.010 102 I CA -0.559 60.773 61.300 0.052 0.000 1.308 102 I CB 1.197 39.089 38.000 -0.181 0.000 1.400 102 I HN -0.130 nan 8.210 nan 0.000 0.488 103 S N 6.209 122.022 115.700 0.188 0.000 2.572 103 S HA 0.318 4.788 4.470 0.000 0.000 0.279 103 S C 0.141 174.841 174.600 0.166 0.000 1.341 103 S CA -0.531 57.767 58.200 0.163 0.000 1.043 103 S CB 0.393 63.710 63.200 0.195 0.000 0.887 103 S HN 0.419 nan 8.310 nan 0.000 0.516 104 R N 1.302 121.842 120.500 0.067 0.000 2.782 104 R HA 0.705 5.045 4.340 0.000 0.000 0.258 104 R C -0.247 176.074 176.300 0.034 0.000 1.055 104 R CA -0.632 55.451 56.100 -0.029 0.000 1.065 104 R CB 0.410 30.629 30.300 -0.135 0.000 1.172 104 R HN 0.899 nan 8.270 nan 0.000 0.510 105 c N -2.400 116.183 118.600 -0.028 0.000 3.288 105 c HA 0.834 5.404 4.570 0.000 0.000 0.318 105 c C -0.512 173.486 174.090 -0.153 0.000 1.356 105 c CA -0.867 55.389 56.329 -0.121 0.000 1.359 105 c CB 1.859 44.273 42.510 -0.160 0.000 1.688 105 c HN 0.652 nan 8.230 nan 0.000 0.467 106 S N 0.080 115.639 115.700 -0.236 0.000 2.541 106 S HA 0.757 5.228 4.470 0.000 0.000 0.280 106 S C -1.019 173.370 174.600 -0.352 0.000 1.112 106 S CA -0.485 57.566 58.200 -0.248 0.000 0.925 106 S CB 1.813 64.911 63.200 -0.170 0.000 1.067 106 S HN 0.832 nan 8.310 nan 0.000 0.479 107 V N 2.321 121.912 119.914 -0.538 0.000 2.384 107 V HA 0.437 4.557 4.120 0.000 0.000 0.287 107 V C -0.425 175.434 176.094 -0.392 0.000 1.020 107 V CA -0.551 61.382 62.300 -0.612 0.000 0.850 107 V CB 0.715 31.752 31.823 -1.311 0.000 0.987 107 V HN 1.064 nan 8.190 nan 0.000 0.436 108 c N 3.528 121.998 118.600 -0.215 0.000 2.456 108 c HA 0.534 5.104 4.570 0.000 0.000 0.325 108 c C 0.314 174.369 174.090 -0.058 0.000 1.217 108 c CA -1.068 55.196 56.329 -0.109 0.000 1.687 108 c CB 1.029 43.507 42.510 -0.052 0.000 2.270 108 c HN 0.921 nan 8.230 nan 0.000 0.499 109 E N 1.484 121.667 120.200 -0.028 0.000 2.180 109 E HA 0.509 4.859 4.350 0.000 0.000 0.283 109 E C -0.137 176.481 176.600 0.030 0.000 1.061 109 E CA -0.020 56.383 56.400 0.006 0.000 0.861 109 E CB 0.577 30.283 29.700 0.009 0.000 1.056 109 E HN 0.861 nan 8.360 nan 0.000 0.407 110 A N 5.333 128.193 122.820 0.067 0.000 2.311 110 A HA 0.508 4.829 4.320 0.000 0.000 0.334 110 A C -1.887 175.775 177.584 0.129 0.000 1.139 110 A CA -1.308 50.778 52.037 0.083 0.000 0.830 110 A CB 0.900 19.949 19.000 0.082 0.000 1.234 110 A HN 0.681 nan 8.150 nan 0.000 0.483 111 P HA 0.185 nan 4.420 nan 0.000 0.231 111 P C 0.255 177.662 177.300 0.179 0.000 1.168 111 P CA 1.457 64.621 63.100 0.107 0.000 0.779 111 P CB 0.373 32.091 31.700 0.029 0.000 0.844 112 A N -0.982 121.883 122.820 0.076 0.000 2.599 112 A HA 0.506 4.826 4.320 0.000 0.000 0.290 112 A C -1.043 176.323 177.584 -0.365 0.000 1.101 112 A CA -0.560 51.346 52.037 -0.217 0.000 0.674 112 A CB 1.109 19.938 19.000 -0.285 0.000 1.277 112 A HN -0.189 nan 8.150 nan 0.000 0.419 113 V N 1.013 120.542 119.914 -0.641 0.000 2.555 113 V HA 0.487 4.607 4.120 0.000 0.000 0.286 113 V C 0.891 176.936 176.094 -0.082 0.000 1.044 113 V CA 0.399 62.488 62.300 -0.352 0.000 1.026 113 V CB 0.764 32.382 31.823 -0.343 0.000 0.981 113 V HN 1.299 nan 8.190 nan 0.000 0.480 114 A N 6.545 129.361 122.820 -0.005 0.000 2.303 114 A HA 0.902 5.223 4.320 0.000 0.000 0.317 114 A C -0.349 177.264 177.584 0.048 0.000 1.149 114 A CA -0.583 51.483 52.037 0.049 0.000 0.822 114 A CB 0.705 19.694 19.000 -0.018 0.000 1.131 114 A HN 0.962 nan 8.150 nan 0.000 0.493 115 I N -2.013 118.576 120.570 0.032 0.000 3.239 115 I HA 0.939 5.109 4.170 0.000 0.000 0.314 115 I C -0.223 175.793 176.117 -0.169 0.000 1.126 115 I CA -1.319 59.941 61.300 -0.067 0.000 0.973 115 I CB 2.238 40.154 38.000 -0.140 0.000 1.252 115 I HN 0.685 nan 8.210 nan 0.000 0.463 116 A N 2.007 124.726 122.820 -0.168 0.000 2.365 116 A HA 0.842 5.162 4.320 0.000 0.000 0.318 116 A C -0.694 176.717 177.584 -0.289 0.000 1.091 116 A CA -0.576 51.310 52.037 -0.251 0.000 0.763 116 A CB 1.673 20.574 19.000 -0.165 0.000 1.248 116 A HN 1.123 nan 8.150 nan 0.000 0.442 117 V N -0.092 119.584 119.914 -0.396 0.000 2.735 117 V HA 0.730 4.850 4.120 0.000 0.000 0.310 117 V C -0.746 175.076 176.094 -0.453 0.000 1.061 117 V CA -0.703 61.413 62.300 -0.307 0.000 0.913 117 V CB 1.683 33.372 31.823 -0.224 0.000 1.005 117 V HN 0.890 nan 8.190 nan 0.000 0.428 118 H N 2.498 121.549 119.070 -0.032 0.000 2.637 118 H HA 0.464 5.020 4.556 0.000 0.000 0.363 118 H C 0.535 175.859 175.328 -0.006 0.000 1.131 118 H CA 0.125 56.174 56.048 0.002 0.000 1.183 118 H CB 2.510 32.289 29.762 0.028 0.000 1.637 118 H HN 0.878 nan 8.280 nan 0.000 0.531 119 S N 1.401 117.165 115.700 0.107 0.000 2.483 119 S HA -0.069 4.401 4.470 0.000 0.000 0.221 119 S C 0.562 175.196 174.600 0.056 0.000 1.030 119 S CA 0.016 58.247 58.200 0.051 0.000 0.925 119 S CB 0.198 63.407 63.200 0.016 0.000 0.795 119 S HN 0.730 nan 8.310 nan 0.000 0.511 120 Q N 0.623 120.475 119.800 0.087 0.000 2.475 120 Q HA -0.203 4.137 4.340 0.000 0.000 0.280 120 Q C -0.878 175.145 176.000 0.039 0.000 1.234 120 Q CA 1.093 56.935 55.803 0.066 0.000 0.873 120 Q CB -1.940 26.823 28.738 0.042 0.000 1.256 120 Q HN 0.822 nan 8.270 nan 0.000 0.475 121 D N -2.410 118.010 120.400 0.033 0.000 2.599 121 D HA 0.353 4.994 4.640 0.000 0.000 0.252 121 D C 0.779 177.076 176.300 -0.005 0.000 1.232 121 D CA -0.015 53.988 54.000 0.005 0.000 0.819 121 D CB 1.522 42.319 40.800 -0.006 0.000 1.401 121 D HN -0.065 nan 8.370 nan 0.000 0.429 122 V N -0.434 119.464 119.914 -0.027 0.000 2.809 122 V HA 0.096 4.216 4.120 0.000 0.000 0.256 122 V C 0.832 176.905 176.094 -0.036 0.000 1.080 122 V CA 1.140 63.417 62.300 -0.039 0.000 1.102 122 V CB -0.950 30.837 31.823 -0.059 0.000 0.705 122 V HN 0.463 nan 8.190 nan 0.000 0.475 123 S N 0.650 116.331 115.700 -0.032 0.000 2.548 123 S HA 0.567 5.037 4.470 0.000 0.000 0.277 123 S C -0.191 174.391 174.600 -0.029 0.000 1.315 123 S CA -0.618 57.563 58.200 -0.031 0.000 1.050 123 S CB 0.596 63.774 63.200 -0.037 0.000 0.918 123 S HN 0.373 nan 8.310 nan 0.000 0.497 124 I N 4.670 125.225 120.570 -0.023 0.000 2.533 124 I HA 0.216 4.386 4.170 0.000 0.000 0.284 124 I C -1.640 174.482 176.117 0.008 0.000 1.109 124 I CA -1.831 59.458 61.300 -0.019 0.000 1.412 124 I CB 0.396 38.389 38.000 -0.012 0.000 1.396 124 I HN 0.537 nan 8.210 nan 0.000 0.543 125 P HA 0.108 nan 4.420 nan 0.000 0.276 125 P C -0.574 176.766 177.300 0.068 0.000 1.230 125 P CA 0.017 63.114 63.100 -0.005 0.000 0.776 125 P CB 0.524 32.200 31.700 -0.040 0.000 0.888 126 H N 0.275 119.302 119.070 -0.072 0.000 2.679 126 H HA 0.135 4.691 4.556 0.000 0.000 0.369 126 H C 0.399 175.665 175.328 -0.103 0.000 1.178 126 H CA -0.628 55.378 56.048 -0.070 0.000 1.419 126 H CB 0.774 30.506 29.762 -0.051 0.000 1.458 126 H HN 0.452 nan 8.280 nan 0.000 0.605 127 c N 2.692 121.283 118.600 -0.015 0.000 2.500 127 c HA 0.163 4.733 4.570 0.000 0.000 0.367 127 c C -1.611 172.416 174.090 -0.105 0.000 1.283 127 c CA -1.132 55.140 56.329 -0.095 0.000 2.456 127 c CB 0.141 42.630 42.510 -0.036 0.000 2.457 127 c HN 0.644 nan 8.230 nan 0.000 0.632 128 P HA 0.216 nan 4.420 nan 0.000 0.269 128 P C -0.787 176.520 177.300 0.013 0.000 1.215 128 P CA 0.135 63.064 63.100 -0.285 0.000 0.780 128 P CB 0.332 31.556 31.700 -0.794 0.000 0.898 129 A N 2.320 125.182 122.820 0.070 0.000 2.566 129 A HA 0.389 4.709 4.320 0.000 0.000 0.245 129 A C 1.476 179.214 177.584 0.257 0.000 1.056 129 A CA 0.867 52.982 52.037 0.131 0.000 0.757 129 A CB -1.537 17.516 19.000 0.088 0.000 0.979 129 A HN 0.891 nan 8.150 nan 0.000 0.508 130 G N 0.938 109.858 108.800 0.200 0.000 2.175 130 G HA2 -0.216 3.744 3.960 0.000 0.000 0.244 130 G HA3 -0.216 3.744 3.960 0.000 0.000 0.244 130 G C -0.282 174.694 174.900 0.127 0.000 0.982 130 G CA 0.220 45.408 45.100 0.147 0.000 0.641 130 G HN 0.808 nan 8.290 nan 0.000 0.527 131 W N 1.239 122.507 121.300 -0.052 0.000 2.627 131 W HA 0.788 5.448 4.660 0.000 0.000 0.339 131 W C 0.682 177.155 176.519 -0.076 0.000 1.058 131 W CA -1.072 56.233 57.345 -0.066 0.000 1.223 131 W CB 0.880 30.294 29.460 -0.075 0.000 1.389 131 W HN 0.386 nan 8.180 nan 0.000 0.541 132 R N 0.676 121.255 120.500 0.131 0.000 2.732 132 R HA 0.771 5.111 4.340 0.000 0.000 0.278 132 R C -0.148 176.171 176.300 0.032 0.000 0.976 132 R CA -0.873 55.255 56.100 0.047 0.000 0.963 132 R CB 1.749 32.053 30.300 0.007 0.000 1.150 132 R HN 0.322 nan 8.270 nan 0.000 0.478 133 S N 1.735 117.432 115.700 -0.006 0.000 2.548 133 S HA 0.197 4.668 4.470 0.000 0.000 0.277 133 S C 0.774 175.369 174.600 -0.008 0.000 1.315 133 S CA -0.750 57.430 58.200 -0.034 0.000 1.050 133 S CB 0.443 63.621 63.200 -0.038 0.000 0.918 133 S HN 0.686 nan 8.310 nan 0.000 0.497 134 L N 3.075 124.270 121.223 -0.047 0.000 2.388 134 L HA 0.409 4.749 4.340 0.000 0.000 0.209 134 L C 0.061 177.102 176.870 0.286 0.000 1.061 134 L CA -0.109 54.777 54.840 0.076 0.000 0.834 134 L CB 0.103 42.163 42.059 0.001 0.000 1.029 134 L HN 0.874 nan 8.230 nan 0.000 0.473 135 W N 0.113 121.426 121.300 0.022 0.000 3.064 135 W HA 0.531 5.191 4.660 0.000 0.000 0.328 135 W C -1.739 174.789 176.519 0.015 0.000 1.210 135 W CA -1.527 55.833 57.345 0.024 0.000 1.178 135 W CB 0.266 29.751 29.460 0.041 0.000 1.416 135 W HN -0.197 nan 8.180 nan 0.000 0.568 136 I N 1.221 121.993 120.570 0.338 0.000 2.693 136 I HA 1.043 5.213 4.170 0.000 0.000 0.303 136 I C 0.124 176.412 176.117 0.285 0.000 1.025 136 I CA -0.510 60.895 61.300 0.175 0.000 1.086 136 I CB 1.033 39.067 38.000 0.057 0.000 1.268 136 I HN 1.072 nan 8.210 nan 0.000 0.440 137 G N 3.429 112.317 108.800 0.145 0.000 2.677 137 G HA2 0.524 4.485 3.960 0.000 0.000 0.283 137 G HA3 0.524 4.485 3.960 0.000 0.000 0.283 137 G C -2.291 172.562 174.900 -0.078 0.000 1.221 137 G CA -0.526 44.681 45.100 0.179 0.000 0.851 137 G HN 0.572 nan 8.290 nan 0.000 0.504 138 Y N 0.323 120.862 120.300 0.398 0.000 2.446 138 Y HA 0.558 5.108 4.550 0.000 0.000 0.345 138 Y C 0.491 176.805 175.900 0.690 0.000 0.984 138 Y CA -0.724 57.660 58.100 0.473 0.000 1.058 138 Y CB 2.503 41.215 38.460 0.420 0.000 1.220 138 Y HN 0.290 nan 8.280 nan 0.000 0.455 139 S N 3.626 119.801 115.700 0.791 0.000 2.503 139 S HA 0.063 4.533 4.470 0.000 0.000 0.317 139 S C -0.726 174.292 174.600 0.696 0.000 1.162 139 S CA -0.213 58.403 58.200 0.694 0.000 1.124 139 S CB -0.872 62.615 63.200 0.478 0.000 1.207 139 S HN 0.408 nan 8.310 nan 0.000 0.538 140 F N 4.741 124.840 119.950 0.247 0.000 2.413 140 F HA 0.369 4.896 4.527 0.000 0.000 0.359 140 F C 0.438 176.118 175.800 -0.200 0.000 1.122 140 F CA -1.406 56.392 58.000 -0.338 0.000 1.160 140 F CB 0.447 39.210 39.000 -0.396 0.000 1.146 140 F HN 0.395 nan 8.300 nan 0.000 0.514 141 L N 6.949 127.924 121.223 -0.414 0.000 2.185 141 L HA 0.344 4.684 4.340 0.000 0.000 0.198 141 L C 0.236 176.748 176.870 -0.597 0.000 1.079 141 L CA 1.356 55.954 54.840 -0.404 0.000 0.780 141 L CB -0.195 41.756 42.059 -0.181 0.000 0.955 141 L HN 0.687 nan 8.230 nan 0.000 0.462 142 M N -2.328 116.913 119.600 -0.597 0.000 3.331 142 M HA 0.432 4.912 4.480 0.000 0.000 0.281 142 M C -1.648 174.492 176.300 -0.266 0.000 1.338 142 M CA -0.844 54.095 55.300 -0.602 0.000 0.827 142 M CB 2.301 34.508 32.600 -0.655 0.000 1.674 142 M HN 0.172 nan 8.290 nan 0.000 0.477 143 H N -1.206 117.694 119.070 -0.283 0.000 3.042 143 H HA 0.779 5.335 4.556 0.000 0.000 0.346 143 H C -2.022 173.284 175.328 -0.036 0.000 1.294 143 H CA -0.313 55.767 56.048 0.054 0.000 1.141 143 H CB 1.723 31.387 29.762 -0.164 0.000 1.872 143 H HN 1.004 nan 8.280 nan 0.000 0.541 144 T N -1.396 113.375 114.554 0.363 0.000 2.894 144 T HA 0.822 5.172 4.350 0.000 0.000 0.309 144 T C -0.343 174.592 174.700 0.391 0.000 1.208 144 T CA -0.007 62.228 62.100 0.225 0.000 1.016 144 T CB 2.273 71.305 68.868 0.273 0.000 1.192 144 T HN 1.082 nan 8.240 nan 0.000 0.491 145 A N 1.628 124.607 122.820 0.263 0.000 2.686 145 A HA 0.982 5.302 4.320 0.000 0.000 0.178 145 A C 0.610 178.320 177.584 0.210 0.000 1.076 145 A CA -0.141 52.087 52.037 0.318 0.000 1.681 145 A CB -0.304 18.977 19.000 0.468 0.000 2.250 145 A HN 1.832 nan 8.150 nan 0.000 0.846 146 A N -0.033 122.945 122.820 0.264 0.000 2.540 146 A HA 0.503 4.823 4.320 0.000 0.000 0.239 146 A C 1.525 179.179 177.584 0.117 0.000 1.061 146 A CA 1.188 53.327 52.037 0.169 0.000 0.758 146 A CB -1.282 17.843 19.000 0.209 0.000 0.991 146 A HN 2.695 nan 8.150 nan 0.000 0.502 147 G N 2.354 111.195 108.800 0.069 0.000 2.582 147 G HA2 -0.303 3.657 3.960 0.000 0.000 0.288 147 G HA3 -0.303 3.657 3.960 0.000 0.000 0.288 147 G C 0.270 175.202 174.900 0.052 0.000 1.247 147 G CA 0.875 46.005 45.100 0.051 0.000 0.972 147 G HN 1.666 nan 8.290 nan 0.000 0.557 148 D N 0.683 121.101 120.400 0.031 0.000 2.424 148 D HA 0.258 4.898 4.640 0.000 0.000 0.220 148 D C 0.434 176.716 176.300 -0.031 0.000 1.150 148 D CA 0.129 54.137 54.000 0.013 0.000 0.831 148 D CB 0.162 40.962 40.800 -0.001 0.000 0.981 148 D HN 0.432 nan 8.370 nan 0.000 0.500 149 E N 0.311 120.503 120.200 -0.014 0.000 2.349 149 E HA 0.618 4.968 4.350 0.000 0.000 0.262 149 E C 0.798 177.284 176.600 -0.189 0.000 1.088 149 E CA -0.224 56.132 56.400 -0.072 0.000 0.899 149 E CB 1.645 31.368 29.700 0.037 0.000 1.044 149 E HN 0.342 nan 8.360 nan 0.000 0.420 150 G N -0.747 107.765 108.800 -0.480 0.000 2.513 150 G HA2 0.464 4.424 3.960 0.000 0.000 0.182 150 G HA3 0.464 4.424 3.960 0.000 0.000 0.182 150 G C -0.405 173.812 174.900 -1.138 0.000 1.190 150 G CA 0.108 44.665 45.100 -0.905 0.000 0.987 150 G HN 0.798 nan 8.290 nan 0.000 0.479 151 G N -2.136 105.800 108.800 -1.439 0.000 2.341 151 G HA2 0.835 4.795 3.960 0.000 0.000 0.299 151 G HA3 0.835 4.795 3.960 0.000 0.000 0.299 151 G C -0.399 173.855 174.900 -1.076 0.000 1.274 151 G CA 0.811 45.281 45.100 -1.050 0.000 0.853 151 G HN 2.161 nan 8.290 nan 0.000 0.493 152 G N -1.482 106.954 108.800 -0.607 0.000 2.649 152 G HA2 0.598 4.558 3.960 0.000 0.000 0.290 152 G HA3 0.598 4.558 3.960 0.000 0.000 0.290 152 G C -1.635 173.063 174.900 -0.338 0.000 1.426 152 G CA -0.458 44.339 45.100 -0.505 0.000 0.794 152 G HN 0.510 nan 8.290 nan 0.000 0.483 153 Q N -0.214 119.378 119.800 -0.347 0.000 2.215 153 Q HA 0.596 4.937 4.340 0.000 0.000 0.256 153 Q C -0.126 175.785 176.000 -0.149 0.000 0.972 153 Q CA -0.777 54.904 55.803 -0.204 0.000 0.889 153 Q CB 1.762 30.399 28.738 -0.167 0.000 1.281 153 Q HN 0.512 nan 8.270 nan 0.000 0.456 154 S N 0.995 116.653 115.700 -0.071 0.000 2.465 154 S HA 0.205 4.676 4.470 0.000 0.000 0.279 154 S C 1.211 175.809 174.600 -0.002 0.000 1.201 154 S CA -0.434 57.739 58.200 -0.046 0.000 1.053 154 S CB 0.079 63.269 63.200 -0.017 0.000 0.953 154 S HN 0.586 nan 8.310 nan 0.000 0.488 155 L N 4.886 126.093 121.223 -0.026 0.000 2.265 155 L HA -0.019 4.322 4.340 0.000 0.000 0.215 155 L C 2.139 179.126 176.870 0.194 0.000 1.117 155 L CA 0.648 55.508 54.840 0.034 0.000 0.782 155 L CB -0.308 41.684 42.059 -0.111 0.000 0.914 155 L HN 0.629 nan 8.230 nan 0.000 0.441 156 V N -1.672 118.290 119.914 0.081 0.000 3.608 156 V HA 0.047 4.167 4.120 0.000 0.000 0.269 156 V C 1.236 177.352 176.094 0.036 0.000 1.245 156 V CA 0.168 62.494 62.300 0.043 0.000 1.138 156 V CB 0.528 32.352 31.823 0.002 0.000 0.841 156 V HN 0.328 nan 8.190 nan 0.000 0.451 157 S N 0.127 115.867 115.700 0.067 0.000 2.562 157 S HA 0.344 4.814 4.470 0.000 0.000 0.275 157 S C -1.390 173.276 174.600 0.110 0.000 1.281 157 S CA -1.002 57.243 58.200 0.076 0.000 1.045 157 S CB 1.470 64.717 63.200 0.078 0.000 0.962 157 S HN 0.230 nan 8.310 nan 0.000 0.503 158 P HA 0.040 nan 4.420 nan 0.000 0.225 158 P C 1.337 178.842 177.300 0.343 0.000 1.148 158 P CA 0.808 64.001 63.100 0.156 0.000 0.779 158 P CB -0.139 31.654 31.700 0.156 0.000 0.780 159 G N 0.056 109.029 108.800 0.288 0.000 2.470 159 G HA2 -0.213 3.747 3.960 0.000 0.000 0.220 159 G HA3 -0.213 3.747 3.960 0.000 0.000 0.220 159 G C 1.456 176.547 174.900 0.318 0.000 1.121 159 G CA 0.957 46.243 45.100 0.309 0.000 0.766 159 G HN 0.415 nan 8.290 nan 0.000 0.553 160 S N -1.910 113.963 115.700 0.287 0.000 2.593 160 S HA 0.125 4.595 4.470 0.000 0.000 0.217 160 S C 0.729 175.621 174.600 0.486 0.000 0.966 160 S CA -0.085 58.305 58.200 0.316 0.000 0.914 160 S CB -0.226 63.125 63.200 0.252 0.000 0.776 160 S HN 0.173 nan 8.310 nan 0.000 0.523 161 c N 2.648 121.529 118.600 0.469 0.000 2.409 161 c HA 0.606 5.176 4.570 0.000 0.000 0.297 161 c C -0.351 174.116 174.090 0.628 0.000 1.083 161 c CA -1.149 55.484 56.329 0.507 0.000 1.515 161 c CB -1.305 41.379 42.510 0.290 0.000 1.869 161 c HN 0.609 nan 8.230 nan 0.000 0.413 162 L N 5.547 127.116 121.223 0.577 0.000 2.292 162 L HA 0.351 4.691 4.340 0.000 0.000 0.284 162 L C 1.386 178.539 176.870 0.472 0.000 1.065 162 L CA -0.038 55.075 54.840 0.455 0.000 0.806 162 L CB 1.228 43.505 42.059 0.362 0.000 1.175 162 L HN 0.667 nan 8.230 nan 0.000 0.431 163 E N 0.891 121.257 120.200 0.278 0.000 2.110 163 E HA -0.134 4.216 4.350 0.000 0.000 0.193 163 E C -0.376 176.428 176.600 0.339 0.000 0.988 163 E CA 0.994 57.548 56.400 0.257 0.000 0.804 163 E CB 0.231 29.947 29.700 0.025 0.000 0.745 163 E HN 0.579 nan 8.360 nan 0.000 0.458 164 D N -0.173 120.372 120.400 0.241 0.000 2.349 164 D HA 0.144 4.785 4.640 0.000 0.000 0.232 164 D C -0.878 175.475 176.300 0.089 0.000 1.071 164 D CA -0.417 53.677 54.000 0.157 0.000 0.832 164 D CB 0.576 41.410 40.800 0.058 0.000 1.086 164 D HN -0.061 nan 8.370 nan 0.000 0.504 165 F N 3.030 122.799 119.950 -0.302 0.000 2.429 165 F HA 0.399 4.926 4.527 0.000 0.000 0.348 165 F C -0.022 175.562 175.800 -0.360 0.000 1.109 165 F CA -0.006 57.614 58.000 -0.634 0.000 1.232 165 F CB 0.547 38.724 39.000 -1.372 0.000 1.157 165 F HN 0.126 nan 8.300 nan 0.000 0.564 166 R N 4.185 123.763 120.500 -1.536 0.000 2.535 166 R HA 0.419 4.759 4.340 0.000 0.000 0.274 166 R C 0.284 176.032 176.300 -0.921 0.000 1.090 166 R CA -0.264 55.251 56.100 -0.975 0.000 0.930 166 R CB 1.622 31.720 30.300 -0.336 0.000 1.223 166 R HN 0.789 nan 8.270 nan 0.000 0.441 167 A N 1.463 123.903 122.820 -0.633 0.000 1.940 167 A HA -0.080 4.240 4.320 0.000 0.000 0.219 167 A C 0.670 178.258 177.584 0.006 0.000 1.176 167 A CA 1.480 53.409 52.037 -0.181 0.000 0.631 167 A CB 0.066 19.045 19.000 -0.036 0.000 0.814 167 A HN 0.552 nan 8.150 nan 0.000 0.446 168 T N 0.430 114.947 114.554 -0.063 0.000 3.141 168 T HA 0.387 4.737 4.350 0.000 0.000 0.377 168 T C -2.322 172.386 174.700 0.013 0.000 1.258 168 T CA -0.766 61.320 62.100 -0.023 0.000 1.263 168 T CB 1.717 70.534 68.868 -0.086 0.000 1.066 168 T HN 0.264 nan 8.240 nan 0.000 0.546 169 P HA 0.123 nan 4.420 nan 0.000 0.245 169 P C -0.127 177.326 177.300 0.255 0.000 1.212 169 P CA 0.136 63.290 63.100 0.090 0.000 0.774 169 P CB -0.169 31.461 31.700 -0.117 0.000 0.999 170 F N -1.286 118.768 119.950 0.173 0.000 2.629 170 F HA 0.720 5.247 4.527 0.000 0.000 0.316 170 F C -1.153 174.754 175.800 0.177 0.000 1.081 170 F CA -2.215 55.898 58.000 0.189 0.000 0.954 170 F CB 0.915 40.011 39.000 0.159 0.000 1.337 170 F HN -0.306 nan 8.300 nan 0.000 0.474 171 I N 0.984 121.664 120.570 0.182 0.000 2.785 171 I HA 0.428 4.598 4.170 0.000 0.000 0.302 171 I C -1.300 174.890 176.117 0.122 0.000 1.069 171 I CA -0.726 60.441 61.300 -0.222 0.000 1.045 171 I CB 2.173 39.894 38.000 -0.464 0.000 1.236 171 I HN 0.946 nan 8.210 nan 0.000 0.429 172 E N 5.827 125.995 120.200 -0.053 0.000 2.156 172 E HA 0.389 4.739 4.350 0.000 0.000 0.279 172 E C -1.767 174.764 176.600 -0.116 0.000 0.965 172 E CA -0.630 55.654 56.400 -0.193 0.000 0.789 172 E CB 1.270 30.965 29.700 -0.007 0.000 1.098 172 E HN 0.630 nan 8.360 nan 0.000 0.397 173 c N 4.487 123.007 118.600 -0.133 0.000 2.298 173 c HA 0.351 4.921 4.570 0.000 0.000 0.323 173 c C 0.270 174.323 174.090 -0.062 0.000 1.284 173 c CA -1.014 55.321 56.329 0.009 0.000 1.577 173 c CB 0.239 42.865 42.510 0.194 0.000 2.249 173 c HN 0.720 nan 8.230 nan 0.000 0.497 174 N N 2.368 121.053 118.700 -0.024 0.000 3.111 174 N HA 0.138 4.878 4.740 0.000 0.000 0.302 174 N C 1.327 176.793 175.510 -0.073 0.000 1.317 174 N CA 0.778 53.802 53.050 -0.042 0.000 1.151 174 N CB 0.309 38.798 38.487 0.005 0.000 1.456 174 N HN 1.073 nan 8.380 nan 0.000 0.547 175 G N 2.330 111.067 108.800 -0.106 0.000 2.805 175 G HA2 -0.489 3.471 3.960 0.000 0.000 0.360 175 G HA3 -0.489 3.471 3.960 0.000 0.000 0.360 175 G C 1.195 175.981 174.900 -0.191 0.000 1.164 175 G CA 1.314 46.303 45.100 -0.184 0.000 0.954 175 G HN 0.531 nan 8.290 nan 0.000 0.597 176 A N -0.820 121.884 122.820 -0.194 0.000 2.067 176 A HA 0.177 4.497 4.320 0.000 0.000 0.219 176 A C 2.333 179.851 177.584 -0.110 0.000 1.158 176 A CA 2.288 54.217 52.037 -0.180 0.000 0.661 176 A CB -0.313 18.584 19.000 -0.172 0.000 0.801 176 A HN 0.501 nan 8.150 nan 0.000 0.452 177 R N -0.770 119.680 120.500 -0.083 0.000 2.189 177 R HA 0.057 4.397 4.340 0.000 0.000 0.218 177 R C 1.415 177.689 176.300 -0.044 0.000 1.074 177 R CA 0.838 56.906 56.100 -0.053 0.000 0.991 177 R CB -0.735 29.543 30.300 -0.036 0.000 0.883 177 R HN 0.828 nan 8.270 nan 0.000 0.457 178 G N 0.019 108.791 108.800 -0.047 0.000 2.176 178 G HA2 -0.285 3.675 3.960 0.000 0.000 0.252 178 G HA3 -0.285 3.675 3.960 0.000 0.000 0.252 178 G C -0.017 174.878 174.900 -0.008 0.000 1.024 178 G CA 0.802 45.888 45.100 -0.024 0.000 0.755 178 G HN 0.573 nan 8.290 nan 0.000 0.507 179 T N -3.265 111.283 114.554 -0.011 0.000 2.906 179 T HA 0.736 5.086 4.350 0.000 0.000 0.295 179 T C -0.118 174.578 174.700 -0.006 0.000 1.075 179 T CA -0.286 61.803 62.100 -0.019 0.000 1.005 179 T CB 2.824 71.668 68.868 -0.039 0.000 1.136 179 T HN 0.789 nan 8.240 nan 0.000 0.498 180 c N 1.110 119.686 118.600 -0.040 0.000 2.889 180 c HA 1.000 5.570 4.570 0.000 0.000 0.307 180 c C -0.659 173.373 174.090 -0.098 0.000 1.251 180 c CA -0.476 55.822 56.329 -0.051 0.000 1.593 180 c CB 1.249 43.720 42.510 -0.066 0.000 2.104 180 c HN 1.229 nan 8.230 nan 0.000 0.476 181 H N -1.123 117.758 119.070 -0.315 0.000 2.950 181 H HA 0.448 5.004 4.556 0.000 0.000 0.307 181 H C -2.124 172.857 175.328 -0.578 0.000 1.403 181 H CA -0.652 55.110 56.048 -0.476 0.000 1.145 181 H CB 0.686 30.110 29.762 -0.564 0.000 1.844 181 H HN 0.622 nan 8.280 nan 0.000 0.515 182 Y N 2.040 121.762 120.300 -0.963 0.000 2.342 182 Y HA 0.379 4.929 4.550 0.000 0.000 0.338 182 Y C -0.647 174.702 175.900 -0.919 0.000 0.965 182 Y CA -0.280 57.405 58.100 -0.693 0.000 1.159 182 Y CB 0.716 38.892 38.460 -0.473 0.000 1.157 182 Y HN 0.380 nan 8.280 nan 0.000 0.486 183 Y N 0.264 120.469 120.300 -0.159 0.000 2.457 183 Y HA 0.464 5.014 4.550 0.000 0.000 0.333 183 Y C 1.126 176.983 175.900 -0.071 0.000 1.119 183 Y CA -0.791 57.246 58.100 -0.105 0.000 1.143 183 Y CB 1.700 40.150 38.460 -0.018 0.000 1.230 183 Y HN 0.710 nan 8.280 nan 0.000 0.469 184 A N 1.338 124.216 122.820 0.097 0.000 2.131 184 A HA -0.214 4.106 4.320 0.000 0.000 0.220 184 A C 1.508 179.048 177.584 -0.072 0.000 1.158 184 A CA 1.773 53.817 52.037 0.012 0.000 0.665 184 A CB -0.748 18.266 19.000 0.023 0.000 0.795 184 A HN 0.825 nan 8.150 nan 0.000 0.460 185 N N -0.213 118.453 118.700 -0.056 0.000 2.383 185 N HA 0.013 4.753 4.740 0.000 0.000 0.192 185 N C -0.165 175.177 175.510 -0.279 0.000 1.141 185 N CA 0.089 53.001 53.050 -0.230 0.000 0.851 185 N CB -0.255 38.172 38.487 -0.100 0.000 0.976 185 N HN 0.325 nan 8.380 nan 0.000 0.465 186 K N 0.748 121.089 120.400 -0.098 0.000 2.379 186 K HA 0.135 4.456 4.320 0.000 0.000 0.284 186 K C -0.922 175.734 176.600 0.094 0.000 1.044 186 K CA 0.122 56.447 56.287 0.064 0.000 0.974 186 K CB 0.497 32.965 32.500 -0.053 0.000 0.962 186 K HN 0.212 nan 8.250 nan 0.000 0.474 187 Y N 0.443 120.968 120.300 0.375 0.000 2.425 187 Y HA 0.184 4.734 4.550 0.000 0.000 0.344 187 Y C 0.200 176.377 175.900 0.461 0.000 0.969 187 Y CA -1.126 57.130 58.100 0.260 0.000 1.052 187 Y CB 2.273 40.816 38.460 0.138 0.000 1.215 187 Y HN 0.579 nan 8.280 nan 0.000 0.451 188 S N 2.260 118.259 115.700 0.498 0.000 2.503 188 S HA 0.735 5.205 4.470 0.000 0.000 0.301 188 S C -1.346 173.434 174.600 0.300 0.000 1.087 188 S CA -0.661 57.897 58.200 0.596 0.000 1.042 188 S CB 1.159 64.757 63.200 0.663 0.000 1.043 188 S HN 0.382 nan 8.310 nan 0.000 0.489 189 F N 1.219 121.241 119.950 0.120 0.000 2.507 189 F HA 0.710 5.237 4.527 0.000 0.000 0.325 189 F C -0.817 174.936 175.800 -0.078 0.000 1.116 189 F CA -0.774 57.279 58.000 0.087 0.000 0.930 189 F CB 1.436 40.422 39.000 -0.024 0.000 1.146 189 F HN 0.653 nan 8.300 nan 0.000 0.447 190 W N 3.220 124.737 121.300 0.361 0.000 2.950 190 W HA 0.693 5.354 4.660 0.000 0.000 0.340 190 W C -1.062 175.580 176.519 0.205 0.000 1.139 190 W CA -0.966 56.577 57.345 0.329 0.000 1.188 190 W CB 0.932 30.633 29.460 0.401 0.000 1.426 190 W HN 0.215 nan 8.180 nan 0.000 0.531 191 L N 2.395 123.841 121.223 0.372 0.000 2.461 191 L HA 0.258 4.598 4.340 0.000 0.000 0.272 191 L C 1.165 178.180 176.870 0.241 0.000 1.197 191 L CA 0.121 55.089 54.840 0.213 0.000 0.836 191 L CB 0.277 42.406 42.059 0.118 0.000 1.105 191 L HN 0.571 nan 8.230 nan 0.000 0.477 192 T N -1.919 112.730 114.554 0.157 0.000 2.881 192 T HA 0.370 4.720 4.350 0.000 0.000 0.278 192 T C 0.101 174.858 174.700 0.095 0.000 0.982 192 T CA -0.807 61.371 62.100 0.131 0.000 0.989 192 T CB 1.345 70.270 68.868 0.096 0.000 1.058 192 T HN 0.648 nan 8.240 nan 0.000 0.529 193 T N 0.141 114.739 114.554 0.073 0.000 2.738 193 T HA 0.547 4.897 4.350 0.000 0.000 0.298 193 T C -0.001 174.713 174.700 0.023 0.000 0.962 193 T CA -0.813 61.307 62.100 0.034 0.000 0.972 193 T CB -0.453 68.409 68.868 -0.010 0.000 0.928 193 T HN 0.584 nan 8.240 nan 0.000 0.474 194 I N 5.718 126.297 120.570 0.016 0.000 2.342 194 I HA 0.240 4.410 4.170 0.000 0.000 0.291 194 I C -1.362 174.755 176.117 0.001 0.000 1.010 194 I CA -2.641 58.663 61.300 0.007 0.000 1.308 194 I CB 1.993 39.992 38.000 -0.002 0.000 1.400 194 I HN 0.441 nan 8.210 nan 0.000 0.488 195 P HA -0.094 nan 4.420 nan 0.000 0.216 195 P C -0.095 177.208 177.300 0.006 0.000 1.153 195 P CA 1.032 64.132 63.100 -0.001 0.000 0.848 195 P CB 0.207 31.910 31.700 0.005 0.000 0.787 196 E N -0.889 119.319 120.200 0.013 0.000 2.408 196 E HA -0.021 4.329 4.350 0.000 0.000 0.259 196 E C 1.214 177.829 176.600 0.024 0.000 1.110 196 E CA 0.112 56.529 56.400 0.027 0.000 0.929 196 E CB 0.127 29.854 29.700 0.045 0.000 0.971 196 E HN -0.058 nan 8.360 nan 0.000 0.438 197 Q N 0.818 120.637 119.800 0.032 0.000 2.123 197 Q HA -0.091 4.249 4.340 0.000 0.000 0.199 197 Q C 0.966 176.987 176.000 0.034 0.000 0.966 197 Q CA 1.964 57.782 55.803 0.025 0.000 0.845 197 Q CB 0.250 29.001 28.738 0.022 0.000 0.907 197 Q HN 0.556 nan 8.270 nan 0.000 0.439 198 S N -3.249 112.491 115.700 0.066 0.000 2.551 198 S HA 0.220 4.690 4.470 0.000 0.000 0.276 198 S C -0.300 174.385 174.600 0.142 0.000 1.051 198 S CA -0.681 57.568 58.200 0.082 0.000 1.377 198 S CB 0.001 63.250 63.200 0.082 0.000 1.208 198 S HN 0.139 nan 8.310 nan 0.000 0.656 199 F N 2.619 122.567 119.950 -0.003 0.000 2.579 199 F HA 0.595 5.122 4.527 0.000 0.000 0.325 199 F C -0.736 175.064 175.800 0.000 0.000 1.162 199 F CA -0.339 57.660 58.000 -0.002 0.000 0.946 199 F CB 2.017 41.015 39.000 -0.004 0.000 1.211 199 F HN 0.196 nan 8.300 nan 0.000 0.447 200 Q N 4.450 124.039 119.800 -0.352 0.000 2.508 200 Q HA 0.357 4.697 4.340 0.000 0.000 0.247 200 Q C 0.350 176.179 176.000 -0.285 0.000 1.047 200 Q CA -0.227 55.465 55.803 -0.185 0.000 0.783 200 Q CB 1.331 29.997 28.738 -0.120 0.000 1.172 200 Q HN 0.974 nan 8.270 nan 0.000 0.515 201 G N 1.897 110.639 108.800 -0.096 0.000 2.777 201 G HA2 0.019 3.979 3.960 0.000 0.000 0.211 201 G HA3 0.019 3.979 3.960 0.000 0.000 0.211 201 G C 0.213 175.118 174.900 0.008 0.000 1.149 201 G CA 0.307 45.397 45.100 -0.017 0.000 0.785 201 G HN 0.508 nan 8.290 nan 0.000 0.536 202 T N 2.126 116.685 114.554 0.008 0.000 3.135 202 T HA 0.396 4.746 4.350 0.000 0.000 0.357 202 T C -2.711 171.990 174.700 0.002 0.000 1.112 202 T CA -0.844 61.262 62.100 0.011 0.000 1.290 202 T CB 2.122 71.007 68.868 0.028 0.000 1.018 202 T HN -0.068 nan 8.240 nan 0.000 0.527 203 P HA 0.302 nan 4.420 nan 0.000 0.269 203 P C -0.399 176.903 177.300 0.003 0.000 1.209 203 P CA -0.321 62.776 63.100 -0.005 0.000 0.776 203 P CB 0.578 32.271 31.700 -0.010 0.000 0.876 204 S N 1.809 117.514 115.700 0.008 0.000 2.461 204 S HA 0.584 5.054 4.470 0.000 0.000 0.322 204 S C 0.032 174.636 174.600 0.007 0.000 1.063 204 S CA -0.711 57.495 58.200 0.009 0.000 1.120 204 S CB -0.401 62.807 63.200 0.013 0.000 0.968 204 S HN 0.605 nan 8.310 nan 0.000 0.467 205 A N 3.964 126.785 122.820 0.002 0.000 2.586 205 A HA 0.381 4.701 4.320 0.000 0.000 0.231 205 A C 0.255 177.833 177.584 -0.009 0.000 1.055 205 A CA 0.371 52.405 52.037 -0.004 0.000 0.756 205 A CB 0.019 19.016 19.000 -0.004 0.000 0.988 205 A HN 0.866 nan 8.150 nan 0.000 0.509 206 D N -0.918 119.470 120.400 -0.021 0.000 2.663 206 D HA 0.528 5.169 4.640 0.000 0.000 0.233 206 D C -1.271 174.993 176.300 -0.060 0.000 1.240 206 D CA -0.072 53.905 54.000 -0.038 0.000 0.774 206 D CB 1.552 42.328 40.800 -0.040 0.000 1.443 206 D HN 0.390 nan 8.370 nan 0.000 0.441 207 T N 2.224 116.737 114.554 -0.069 0.000 2.812 207 T HA 0.592 4.942 4.350 0.000 0.000 0.282 207 T C -0.434 174.199 174.700 -0.112 0.000 0.990 207 T CA -0.532 61.523 62.100 -0.076 0.000 0.960 207 T CB 0.574 69.414 68.868 -0.047 0.000 0.948 207 T HN 0.184 nan 8.240 nan 0.000 0.438 208 L N 3.342 124.479 121.223 -0.143 0.000 2.322 208 L HA 0.583 4.923 4.340 0.000 0.000 0.281 208 L C 0.327 177.128 176.870 -0.116 0.000 1.014 208 L CA -1.024 53.700 54.840 -0.193 0.000 0.815 208 L CB 1.498 43.357 42.059 -0.334 0.000 1.247 208 L HN 0.372 nan 8.230 nan 0.000 0.421 209 K N 1.396 121.740 120.400 -0.093 0.000 2.132 209 K HA 0.706 5.026 4.320 0.000 0.000 0.241 209 K C -0.037 176.533 176.600 -0.050 0.000 1.000 209 K CA -0.814 55.440 56.287 -0.054 0.000 0.911 209 K CB 1.364 33.841 32.500 -0.039 0.000 1.093 209 K HN 0.669 nan 8.250 nan 0.000 0.460 210 A N 0.208 123.010 122.820 -0.029 0.000 2.520 210 A HA 0.347 4.667 4.320 0.000 0.000 0.235 210 A C 1.212 178.781 177.584 -0.025 0.000 1.065 210 A CA 1.050 53.075 52.037 -0.020 0.000 0.764 210 A CB -0.895 18.098 19.000 -0.013 0.000 1.002 210 A HN 0.902 nan 8.150 nan 0.000 0.502 211 G N -0.184 108.602 108.800 -0.025 0.000 2.320 211 G HA2 -0.186 3.774 3.960 0.000 0.000 0.242 211 G HA3 -0.186 3.774 3.960 0.000 0.000 0.242 211 G C 0.340 175.229 174.900 -0.019 0.000 1.033 211 G CA 0.374 45.461 45.100 -0.021 0.000 0.620 211 G HN 1.073 nan 8.290 nan 0.000 0.517 212 L N 1.184 122.392 121.223 -0.025 0.000 3.154 212 L HA 0.569 4.909 4.340 0.000 0.000 0.266 212 L C 1.505 178.371 176.870 -0.007 0.000 1.300 212 L CA 0.197 55.044 54.840 0.012 0.000 1.028 212 L CB -0.250 41.810 42.059 0.002 0.000 1.412 212 L HN 0.438 nan 8.230 nan 0.000 0.564 213 I N -1.369 119.158 120.570 -0.072 0.000 3.345 213 I HA 0.001 4.171 4.170 0.000 0.000 0.258 213 I C 2.156 178.096 176.117 -0.294 0.000 1.134 213 I CA -0.023 61.158 61.300 -0.198 0.000 1.457 213 I CB 0.029 37.844 38.000 -0.308 0.000 1.425 213 I HN 0.171 nan 8.210 nan 0.000 0.461 214 R N 1.060 121.308 120.500 -0.420 0.000 2.133 214 R HA -0.200 4.140 4.340 0.000 0.000 0.247 214 R C 2.155 178.373 176.300 -0.136 0.000 1.151 214 R CA 2.204 58.048 56.100 -0.426 0.000 0.971 214 R CB -0.741 29.402 30.300 -0.262 0.000 0.866 214 R HN 0.531 nan 8.270 nan 0.000 0.447 215 T N -3.028 111.476 114.554 -0.083 0.000 3.113 215 T HA -0.058 4.292 4.350 0.000 0.000 0.263 215 T C 0.895 175.436 174.700 -0.265 0.000 1.143 215 T CA 0.980 62.995 62.100 -0.142 0.000 1.090 215 T CB -0.127 68.625 68.868 -0.194 0.000 0.922 215 T HN 0.376 nan 8.240 nan 0.000 0.521 216 H N -0.220 118.776 119.070 -0.123 0.000 2.652 216 H HA 0.503 5.059 4.556 0.000 0.000 0.274 216 H C -0.175 175.106 175.328 -0.079 0.000 1.021 216 H CA -0.505 55.488 56.048 -0.092 0.000 1.187 216 H CB 0.052 29.752 29.762 -0.103 0.000 1.505 216 H HN 0.375 nan 8.280 nan 0.000 0.530 217 I N 0.473 121.036 120.570 -0.013 0.000 2.354 217 I HA 0.120 4.290 4.170 0.000 0.000 0.292 217 I C 0.441 176.662 176.117 0.173 0.000 0.989 217 I CA -0.697 60.635 61.300 0.053 0.000 1.188 217 I CB 1.644 39.556 38.000 -0.146 0.000 1.342 217 I HN 0.030 nan 8.210 nan 0.000 0.457 218 S N 5.824 121.653 115.700 0.215 0.000 2.558 218 S HA 0.160 4.630 4.470 0.000 0.000 0.287 218 S C 0.187 174.909 174.600 0.202 0.000 1.321 218 S CA -0.198 58.118 58.200 0.193 0.000 1.048 218 S CB 0.211 63.543 63.200 0.220 0.000 0.844 218 S HN 0.398 nan 8.310 nan 0.000 0.512 219 R N 1.757 122.311 120.500 0.091 0.000 2.643 219 R HA 0.697 5.037 4.340 0.000 0.000 0.272 219 R C -0.080 176.243 176.300 0.039 0.000 0.995 219 R CA -0.625 55.463 56.100 -0.019 0.000 1.032 219 R CB 0.419 30.653 30.300 -0.111 0.000 1.126 219 R HN 0.893 nan 8.270 nan 0.000 0.505 220 c N -1.444 117.140 118.600 -0.027 0.000 3.291 220 c HA 0.679 5.249 4.570 0.000 0.000 0.316 220 c C -0.985 173.025 174.090 -0.134 0.000 1.391 220 c CA -0.890 55.363 56.329 -0.128 0.000 1.394 220 c CB 2.205 44.584 42.510 -0.218 0.000 1.744 220 c HN 0.691 nan 8.230 nan 0.000 0.461 221 Q N 0.368 120.035 119.800 -0.222 0.000 2.379 221 Q HA 0.681 5.021 4.340 0.000 0.000 0.278 221 Q C -1.608 174.173 176.000 -0.365 0.000 1.068 221 Q CA -0.584 55.081 55.803 -0.229 0.000 0.816 221 Q CB 2.911 31.553 28.738 -0.160 0.000 1.387 221 Q HN 0.701 nan 8.270 nan 0.000 0.413 222 V N 1.701 121.279 119.914 -0.561 0.000 2.435 222 V HA 0.484 4.604 4.120 0.000 0.000 0.290 222 V C -0.403 175.434 176.094 -0.427 0.000 1.030 222 V CA -0.330 61.560 62.300 -0.682 0.000 0.881 222 V CB 1.259 32.176 31.823 -1.510 0.000 0.983 222 V HN 0.857 nan 8.190 nan 0.000 0.445 223 c N 5.143 123.606 118.600 -0.227 0.000 2.848 223 c HA 0.809 5.379 4.570 0.000 0.000 0.317 223 c C -0.173 174.036 174.090 0.198 0.000 1.260 223 c CA -0.889 55.437 56.329 -0.004 0.000 1.656 223 c CB 1.663 44.200 42.510 0.045 0.000 2.174 223 c HN 0.914 nan 8.230 nan 0.000 0.479 224 M N 1.789 121.532 119.600 0.240 0.000 2.324 224 M HA 0.368 4.848 4.480 0.000 0.000 0.288 224 M C -0.723 175.459 176.300 -0.195 0.000 1.097 224 M CA -0.330 55.011 55.300 0.068 0.000 0.928 224 M CB 1.481 34.058 32.600 -0.038 0.000 1.648 224 M HN 0.812 nan 8.290 nan 0.000 0.460 225 K N 3.957 123.827 120.400 -0.883 0.000 2.485 225 K HA 0.147 4.467 4.320 0.000 0.000 0.277 225 K C -0.528 175.773 176.600 -0.498 0.000 0.990 225 K CA 1.085 56.680 56.287 -1.153 0.000 0.994 225 K CB 0.284 31.935 32.500 -1.414 0.000 0.906 225 K HN 0.932 nan 8.250 nan 0.000 0.488 226 N N 0.000 118.484 118.700 -0.361 0.000 1.763 226 N HA 0.000 4.740 4.740 0.000 0.000 0.220 226 N CA 0.000 52.939 53.050 -0.185 0.000 0.885 226 N CB 0.000 38.391 38.487 -0.160 0.000 1.341 226 N HN 0.000 nan 8.380 nan 0.000 0.667