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 2nna_1_A DATA FIRST_RESID 0 DATA SEQUENCE DIVADHVASG VNLYQSYGPS GQYSHEFDGD EEFYVDLERK ETVWQLPLFR DATA SEQUENCE RFRRFDPQFA LTNIAVLKHN LNIVIKRSNS TAATNEVPEV TVFSKSPVTL DATA SEQUENCE GQPNTLIcLV DNIFPPVVNI TWLSNGHSVT EGVSETSFLS KSDHSFFKIS DATA SEQUENCE YLTFLPSADE IYDcKVEHWG LDEPLLKHWE P 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 0 D HA 0.000 nan 4.640 nan 0.000 0.175 0 D C 0.000 176.276 176.300 -0.039 0.000 2.045 0 D CA 0.000 53.972 54.000 -0.047 0.000 0.868 0 D CB 0.000 40.771 40.800 -0.049 0.000 0.688 1 I N 3.734 124.281 120.570 -0.039 0.000 2.352 1 I HA 0.217 4.389 4.170 0.002 0.000 0.290 1 I C 0.518 176.611 176.117 -0.039 0.000 1.036 1 I CA -0.746 60.534 61.300 -0.033 0.000 1.336 1 I CB 1.601 39.584 38.000 -0.029 0.000 1.407 1 I HN -0.040 nan 8.210 nan 0.000 0.497 2 V N 3.983 123.876 119.914 -0.036 0.000 2.509 2 V HA 0.940 5.062 4.120 0.002 0.000 0.284 2 V C 0.076 176.146 176.094 -0.040 0.000 1.047 2 V CA -0.228 62.047 62.300 -0.042 0.000 0.952 2 V CB 0.987 32.788 31.823 -0.037 0.000 0.988 2 V HN 0.881 nan 8.190 nan 0.000 0.469 3 A N 2.807 125.594 122.820 -0.056 0.000 2.608 3 A HA 0.611 4.932 4.320 0.002 0.000 0.292 3 A C 0.148 177.671 177.584 -0.102 0.000 1.066 3 A CA -0.294 51.712 52.037 -0.053 0.000 0.676 3 A CB 1.358 20.336 19.000 -0.037 0.000 1.277 3 A HN 0.667 nan 8.150 nan 0.000 0.413 4 D N 0.120 120.457 120.400 -0.105 0.000 2.144 4 D HA 0.052 4.693 4.640 0.002 0.000 0.200 4 D C 0.029 175.970 176.300 -0.598 0.000 0.978 4 D CA 2.058 55.895 54.000 -0.272 0.000 0.833 4 D CB -0.071 40.646 40.800 -0.139 0.000 0.961 4 D HN 0.650 nan 8.370 nan 0.000 0.470 5 H N -1.851 117.179 119.070 -0.067 0.000 2.806 5 H HA 0.563 5.120 4.556 0.002 0.000 0.367 5 H C -0.975 174.204 175.328 -0.248 0.000 1.136 5 H CA -0.796 55.132 56.048 -0.199 0.000 1.178 5 H CB 2.314 31.985 29.762 -0.152 0.000 1.718 5 H HN -0.337 nan 8.280 nan 0.000 0.540 6 V N 1.516 121.265 119.914 -0.276 0.000 2.588 6 V HA 0.827 4.948 4.120 0.002 0.000 0.304 6 V C -0.375 175.522 176.094 -0.328 0.000 1.042 6 V CA -0.669 61.499 62.300 -0.219 0.000 0.877 6 V CB 1.482 33.217 31.823 -0.148 0.000 0.996 6 V HN 0.972 nan 8.190 nan 0.000 0.425 7 A N 3.259 125.971 122.820 -0.180 0.000 2.469 7 A HA 0.967 5.288 4.320 0.002 0.000 0.299 7 A C -0.395 177.140 177.584 -0.081 0.000 1.098 7 A CA -0.499 51.480 52.037 -0.097 0.000 0.737 7 A CB 2.164 21.235 19.000 0.118 0.000 1.312 7 A HN 0.689 nan 8.150 nan 0.000 0.414 8 S N -0.982 114.651 115.700 -0.111 0.000 2.709 8 S HA 0.647 5.118 4.470 0.002 0.000 0.302 8 S C 0.699 175.077 174.600 -0.370 0.000 1.127 8 S CA 0.116 58.210 58.200 -0.177 0.000 0.905 8 S CB 1.469 64.580 63.200 -0.148 0.000 1.151 8 S HN 2.181 nan 8.310 nan 0.000 0.510 9 G N 1.004 109.510 108.800 -0.490 0.000 2.044 9 G HA2 -0.165 3.796 3.960 0.002 0.000 0.247 9 G HA3 -0.165 3.796 3.960 0.002 0.000 0.247 9 G C -0.067 174.679 174.900 -0.257 0.000 0.755 9 G CA 0.129 45.075 45.100 -0.257 0.000 1.021 9 G HN 0.571 nan 8.290 nan 0.000 0.384 10 V N 2.817 122.521 119.914 -0.349 0.000 2.352 10 V HA 0.089 4.210 4.120 0.002 0.000 0.253 10 V C 0.676 176.658 176.094 -0.187 0.000 1.083 10 V CA -0.398 61.791 62.300 -0.185 0.000 0.993 10 V CB -0.041 31.709 31.823 -0.122 0.000 1.111 10 V HN 0.568 nan 8.190 nan 0.000 0.490 11 N N 4.834 123.511 118.700 -0.039 0.000 2.421 11 N HA 0.617 5.358 4.740 0.002 0.000 0.285 11 N C -0.997 174.609 175.510 0.159 0.000 1.027 11 N CA -0.616 52.495 53.050 0.102 0.000 0.918 11 N CB 2.803 41.409 38.487 0.198 0.000 1.152 11 N HN 0.410 nan 8.380 nan 0.000 0.485 12 L N 2.815 124.154 121.223 0.193 0.000 2.431 12 L HA 0.556 4.897 4.340 0.002 0.000 0.266 12 L C -1.938 175.071 176.870 0.231 0.000 0.978 12 L CA -0.738 54.214 54.840 0.185 0.000 0.822 12 L CB 1.675 43.792 42.059 0.097 0.000 1.310 12 L HN 0.537 nan 8.230 nan 0.000 0.409 13 Y N 3.548 123.891 120.300 0.071 0.000 2.441 13 Y HA 0.618 5.169 4.550 0.002 0.000 0.334 13 Y C -1.565 174.362 175.900 0.044 0.000 1.061 13 Y CA -0.393 57.742 58.100 0.059 0.000 1.032 13 Y CB 1.658 40.164 38.460 0.077 0.000 1.266 13 Y HN 0.784 nan 8.280 nan 0.000 0.441 14 Q N 2.382 121.807 119.800 -0.625 0.000 2.389 14 Q HA 0.450 4.791 4.340 0.002 0.000 0.277 14 Q C -0.218 175.480 176.000 -0.502 0.000 1.082 14 Q CA -0.364 55.206 55.803 -0.389 0.000 0.810 14 Q CB 2.170 30.784 28.738 -0.207 0.000 1.374 14 Q HN 0.667 nan 8.270 nan 0.000 0.422 15 S N 1.105 116.678 115.700 -0.211 0.000 2.382 15 S HA -0.182 4.289 4.470 0.002 0.000 0.228 15 S C 0.645 175.202 174.600 -0.070 0.000 1.027 15 S CA 0.617 58.749 58.200 -0.112 0.000 0.991 15 S CB -0.557 62.645 63.200 0.002 0.000 0.823 15 S HN 0.635 nan 8.310 nan 0.000 0.469 16 Y N 3.429 123.666 120.300 -0.105 0.000 2.713 16 Y HA 0.411 4.962 4.550 0.002 0.000 0.341 16 Y C 1.201 177.062 175.900 -0.064 0.000 1.167 16 Y CA 0.685 58.762 58.100 -0.038 0.000 1.503 16 Y CB -0.298 38.208 38.460 0.077 0.000 1.199 16 Y HN 0.445 nan 8.280 nan 0.000 0.525 17 G N 4.667 113.136 108.800 -0.552 0.000 2.483 17 G HA2 -0.178 3.783 3.960 0.002 0.000 0.196 17 G HA3 -0.178 3.783 3.960 0.002 0.000 0.196 17 G C -1.943 172.822 174.900 -0.226 0.000 2.335 17 G CA -0.346 44.506 45.100 -0.413 0.000 1.576 17 G HN 0.622 nan 8.290 nan 0.000 0.499 18 P HA 0.622 nan 4.420 nan 0.000 0.274 18 P C -0.425 176.775 177.300 -0.166 0.000 1.256 18 P CA 0.442 63.427 63.100 -0.191 0.000 0.795 18 P CB 1.395 33.027 31.700 -0.113 0.000 1.038 19 S N -1.812 113.731 115.700 -0.261 0.000 2.550 19 S HA 0.828 5.299 4.470 0.002 0.000 0.270 19 S C -0.622 173.903 174.600 -0.125 0.000 1.145 19 S CA -0.559 57.568 58.200 -0.122 0.000 0.852 19 S CB 1.699 64.853 63.200 -0.077 0.000 1.119 19 S HN 0.726 nan 8.310 nan 0.000 0.465 20 G N -0.234 108.600 108.800 0.056 0.000 2.766 20 G HA2 0.716 4.677 3.960 0.002 0.000 0.288 20 G HA3 0.716 4.677 3.960 0.002 0.000 0.288 20 G C -1.958 173.027 174.900 0.141 0.000 1.408 20 G CA -0.760 44.431 45.100 0.152 0.000 0.852 20 G HN 0.880 nan 8.290 nan 0.000 0.487 21 Q N -1.096 118.810 119.800 0.176 0.000 2.353 21 Q HA 0.545 4.886 4.340 0.002 0.000 0.275 21 Q C -2.480 173.671 176.000 0.252 0.000 1.029 21 Q CA -0.868 55.045 55.803 0.184 0.000 0.848 21 Q CB 2.843 31.646 28.738 0.108 0.000 1.390 21 Q HN 0.648 nan 8.270 nan 0.000 0.401 22 Y N 1.966 122.368 120.300 0.169 0.000 2.386 22 Y HA 0.630 5.181 4.550 0.002 0.000 0.334 22 Y C -1.418 174.549 175.900 0.112 0.000 1.002 22 Y CA -0.062 58.135 58.100 0.163 0.000 1.068 22 Y CB 1.877 40.465 38.460 0.213 0.000 1.203 22 Y HN 0.737 nan 8.280 nan 0.000 0.443 23 S N 3.645 119.068 115.700 -0.462 0.000 2.596 23 S HA 0.565 5.036 4.470 0.002 0.000 0.270 23 S C -1.947 172.289 174.600 -0.606 0.000 1.155 23 S CA -0.997 56.939 58.200 -0.439 0.000 0.827 23 S CB 1.918 65.016 63.200 -0.170 0.000 1.130 23 S HN 0.805 nan 8.310 nan 0.000 0.467 24 H N 0.172 118.597 119.070 -1.076 0.000 2.495 24 H HA 0.571 5.128 4.556 0.002 0.000 0.348 24 H C -0.803 174.266 175.328 -0.432 0.000 1.113 24 H CA -0.737 54.834 56.048 -0.796 0.000 1.195 24 H CB 1.703 30.860 29.762 -1.007 0.000 1.521 24 H HN 0.668 nan 8.280 nan 0.000 0.509 25 E N 2.241 122.366 120.200 -0.126 0.000 2.288 25 E HA 0.302 4.653 4.350 0.002 0.000 0.268 25 E C -1.554 175.112 176.600 0.110 0.000 0.885 25 E CA -0.823 55.578 56.400 0.001 0.000 0.767 25 E CB 2.925 32.614 29.700 -0.019 0.000 1.220 25 E HN 0.272 nan 8.360 nan 0.000 0.427 26 F N 1.846 121.817 119.950 0.036 0.000 2.557 26 F HA 0.224 4.752 4.527 0.002 0.000 0.316 26 F C -0.757 175.110 175.800 0.113 0.000 1.141 26 F CA -0.680 57.359 58.000 0.065 0.000 0.922 26 F CB 1.201 40.246 39.000 0.076 0.000 1.194 26 F HN 0.407 nan 8.300 nan 0.000 0.443 27 D N 4.573 124.736 120.400 -0.395 0.000 2.686 27 D HA -0.168 4.473 4.640 0.002 0.000 0.235 27 D C 1.179 177.494 176.300 0.025 0.000 1.160 27 D CA 1.972 55.866 54.000 -0.176 0.000 0.645 27 D CB -1.035 39.733 40.800 -0.054 0.000 1.039 27 D HN 1.274 nan 8.370 nan 0.000 0.423 28 G N -0.823 108.001 108.800 0.040 0.000 2.179 28 G HA2 -0.284 3.677 3.960 0.002 0.000 0.260 28 G HA3 -0.284 3.677 3.960 0.002 0.000 0.260 28 G C -0.110 174.906 174.900 0.194 0.000 0.977 28 G CA 0.440 45.616 45.100 0.127 0.000 0.641 28 G HN 0.495 nan 8.290 nan 0.000 0.533 29 D N -0.031 120.486 120.400 0.195 0.000 2.340 29 D HA 0.442 5.083 4.640 0.002 0.000 0.240 29 D C -0.201 176.217 176.300 0.197 0.000 1.001 29 D CA -0.538 53.595 54.000 0.221 0.000 0.888 29 D CB 1.497 42.453 40.800 0.260 0.000 1.310 29 D HN 0.315 nan 8.370 nan 0.000 0.474 30 E N 1.000 121.306 120.200 0.175 0.000 2.180 30 E HA 0.048 4.399 4.350 0.002 0.000 0.283 30 E C 0.375 177.115 176.600 0.233 0.000 1.061 30 E CA -0.025 56.454 56.400 0.131 0.000 0.861 30 E CB 0.724 30.483 29.700 0.097 0.000 1.056 30 E HN 0.315 nan 8.360 nan 0.000 0.407 31 E N 3.868 124.164 120.200 0.159 0.000 2.076 31 E HA 0.005 4.356 4.350 0.002 0.000 0.190 31 E C -0.033 176.760 176.600 0.322 0.000 0.979 31 E CA 0.681 57.265 56.400 0.308 0.000 0.807 31 E CB 0.102 29.842 29.700 0.067 0.000 0.761 31 E HN 0.484 nan 8.360 nan 0.000 0.454 32 F N -1.109 118.788 119.950 -0.089 0.000 2.858 32 F HA 0.457 4.985 4.527 0.002 0.000 0.319 32 F C -1.734 173.981 175.800 -0.142 0.000 1.166 32 F CA -1.785 56.041 58.000 -0.291 0.000 0.899 32 F CB 0.721 39.084 39.000 -1.062 0.000 1.332 32 F HN -0.104 nan 8.300 nan 0.000 0.461 33 Y N -0.517 119.881 120.300 0.162 0.000 2.562 33 Y HA 0.834 5.385 4.550 0.002 0.000 0.345 33 Y C -2.167 173.894 175.900 0.268 0.000 1.045 33 Y CA -1.917 56.270 58.100 0.145 0.000 1.028 33 Y CB 1.450 39.946 38.460 0.061 0.000 1.297 33 Y HN 0.595 nan 8.280 nan 0.000 0.463 34 V N 2.904 123.049 119.914 0.384 0.000 2.370 34 V HA 0.178 4.299 4.120 0.002 0.000 0.283 34 V C -0.480 175.781 176.094 0.278 0.000 1.023 34 V CA -0.647 61.778 62.300 0.209 0.000 0.857 34 V CB 1.258 33.247 31.823 0.276 0.000 0.985 34 V HN 0.854 nan 8.190 nan 0.000 0.443 35 D N 4.472 124.960 120.400 0.147 0.000 2.346 35 D HA 0.119 4.760 4.640 0.002 0.000 0.260 35 D C 0.996 177.387 176.300 0.152 0.000 1.252 35 D CA 0.045 54.186 54.000 0.236 0.000 0.895 35 D CB 1.244 42.142 40.800 0.165 0.000 1.097 35 D HN 0.482 nan 8.370 nan 0.000 0.489 36 L N 3.016 124.341 121.223 0.169 0.000 2.376 36 L HA -0.115 4.227 4.340 0.002 0.000 0.219 36 L C 1.794 178.717 176.870 0.087 0.000 1.133 36 L CA 0.605 55.520 54.840 0.125 0.000 0.816 36 L CB -0.049 42.097 42.059 0.145 0.000 0.933 36 L HN 0.299 nan 8.230 nan 0.000 0.449 37 E N 0.332 120.584 120.200 0.086 0.000 2.030 37 E HA -0.037 4.314 4.350 0.002 0.000 0.189 37 E C 2.164 178.791 176.600 0.046 0.000 0.974 37 E CA 0.883 57.320 56.400 0.061 0.000 0.807 37 E CB -0.006 29.730 29.700 0.061 0.000 0.771 37 E HN 0.249 nan 8.360 nan 0.000 0.451 38 R N 0.953 121.482 120.500 0.050 0.000 2.276 38 R HA 0.069 4.410 4.340 0.002 0.000 0.203 38 R C -0.167 176.140 176.300 0.012 0.000 1.017 38 R CA 0.376 56.494 56.100 0.029 0.000 1.010 38 R CB -0.019 30.301 30.300 0.033 0.000 0.900 38 R HN -0.052 nan 8.270 nan 0.000 0.469 39 K N 0.993 121.404 120.400 0.017 0.000 3.096 39 K HA -0.182 4.139 4.320 0.002 0.000 0.266 39 K C -0.981 175.597 176.600 -0.036 0.000 1.043 39 K CA 1.088 57.370 56.287 -0.008 0.000 0.758 39 K CB -1.998 30.489 32.500 -0.022 0.000 1.260 39 K HN 0.518 nan 8.250 nan 0.000 0.481 40 E N -0.218 119.963 120.200 -0.032 0.000 2.312 40 E HA 0.386 4.737 4.350 0.002 0.000 0.267 40 E C -0.586 175.947 176.600 -0.113 0.000 0.894 40 E CA -0.927 55.432 56.400 -0.068 0.000 0.773 40 E CB 1.491 31.159 29.700 -0.053 0.000 1.241 40 E HN 0.005 nan 8.360 nan 0.000 0.432 41 T N 1.141 115.601 114.554 -0.157 0.000 2.806 41 T HA 0.309 4.660 4.350 0.002 0.000 0.290 41 T C -0.458 174.051 174.700 -0.320 0.000 0.966 41 T CA -0.485 61.436 62.100 -0.298 0.000 1.060 41 T CB 0.689 69.321 68.868 -0.393 0.000 0.927 41 T HN 0.110 nan 8.240 nan 0.000 0.485 42 V N 4.082 123.698 119.914 -0.496 0.000 2.325 42 V HA 0.292 4.413 4.120 0.002 0.000 0.280 42 V C -0.674 175.281 176.094 -0.232 0.000 1.016 42 V CA -1.225 60.842 62.300 -0.388 0.000 0.818 42 V CB 0.381 31.779 31.823 -0.707 0.000 1.019 42 V HN 0.851 nan 8.190 nan 0.000 0.434 43 W N 3.010 124.327 121.300 0.029 0.000 2.202 43 W HA 0.348 5.009 4.660 0.002 0.000 0.332 43 W C 1.283 177.930 176.519 0.214 0.000 1.263 43 W CA -0.277 57.192 57.345 0.207 0.000 1.223 43 W CB 0.730 30.323 29.460 0.221 0.000 1.128 43 W HN 0.439 nan 8.180 nan 0.000 0.573 44 Q N 2.017 122.144 119.800 0.545 0.000 2.360 44 Q HA 0.281 4.622 4.340 0.002 0.000 0.202 44 Q C -0.122 176.016 176.000 0.231 0.000 0.915 44 Q CA 0.463 56.482 55.803 0.359 0.000 0.943 44 Q CB 0.261 29.205 28.738 0.344 0.000 1.064 44 Q HN 0.464 nan 8.270 nan 0.000 0.511 45 L N 0.268 121.613 121.223 0.203 0.000 2.431 45 L HA 0.283 4.624 4.340 0.002 0.000 0.266 45 L C -1.874 174.947 176.870 -0.081 0.000 0.978 45 L CA -1.986 52.782 54.840 -0.120 0.000 0.822 45 L CB 2.625 44.287 42.059 -0.662 0.000 1.310 45 L HN -0.236 nan 8.230 nan 0.000 0.409 46 P HA -0.194 nan 4.420 nan 0.000 0.216 46 P C 1.525 178.773 177.300 -0.087 0.000 1.153 46 P CA 0.866 63.927 63.100 -0.065 0.000 0.858 46 P CB 0.337 31.998 31.700 -0.064 0.000 0.789 47 L N -1.513 119.635 121.223 -0.125 0.000 2.012 47 L HA -0.183 4.158 4.340 0.002 0.000 0.210 47 L C 2.056 178.983 176.870 0.094 0.000 1.073 47 L CA 2.071 56.904 54.840 -0.013 0.000 0.748 47 L CB -1.362 40.641 42.059 -0.093 0.000 0.891 47 L HN -0.154 nan 8.230 nan 0.000 0.431 48 F N -0.023 119.898 119.950 -0.049 0.000 2.113 48 F HA -0.088 4.441 4.527 0.002 0.000 0.297 48 F C 2.801 178.192 175.800 -0.682 0.000 1.103 48 F CA 1.448 59.258 58.000 -0.316 0.000 1.248 48 F CB -1.304 37.662 39.000 -0.057 0.000 0.999 48 F HN 0.109 nan 8.300 nan 0.000 0.475 49 R N 0.131 120.514 120.500 -0.196 0.000 2.159 49 R HA -0.167 4.175 4.340 0.002 0.000 0.237 49 R C 2.467 178.588 176.300 -0.298 0.000 1.131 49 R CA 1.049 56.997 56.100 -0.254 0.000 0.982 49 R CB -0.073 30.229 30.300 0.003 0.000 0.868 49 R HN 0.056 nan 8.270 nan 0.000 0.453 50 R N -0.797 119.524 120.500 -0.298 0.000 2.112 50 R HA -0.014 4.327 4.340 0.002 0.000 0.216 50 R C 1.110 177.023 176.300 -0.645 0.000 1.080 50 R CA 1.157 56.972 56.100 -0.475 0.000 0.996 50 R CB 0.119 30.075 30.300 -0.573 0.000 0.902 50 R HN 0.196 nan 8.270 nan 0.000 0.449 51 F N 0.143 119.979 119.950 -0.189 0.000 2.727 51 F HA 0.263 4.791 4.527 0.002 0.000 0.302 51 F C 0.789 176.449 175.800 -0.232 0.000 1.107 51 F CA -0.170 57.731 58.000 -0.166 0.000 1.277 51 F CB 0.386 39.325 39.000 -0.100 0.000 1.079 51 F HN -0.172 nan 8.300 nan 0.000 0.594 52 R N 1.243 121.562 120.500 -0.302 0.000 2.892 52 R HA 0.806 5.148 4.340 0.002 0.000 0.265 52 R C -0.677 175.382 176.300 -0.402 0.000 1.025 52 R CA -0.979 54.892 56.100 -0.381 0.000 0.982 52 R CB 2.113 32.112 30.300 -0.501 0.000 1.185 52 R HN 0.037 nan 8.270 nan 0.000 0.484 53 R N 0.305 120.812 120.500 0.011 0.000 2.707 53 R HA 0.577 4.918 4.340 0.002 0.000 0.272 53 R C -1.794 174.724 176.300 0.364 0.000 1.011 53 R CA -0.837 55.398 56.100 0.226 0.000 0.893 53 R CB 1.798 32.132 30.300 0.056 0.000 1.233 53 R HN 0.573 nan 8.270 nan 0.000 0.464 54 F N 1.388 121.353 119.950 0.025 0.000 2.574 54 F HA 0.270 4.798 4.527 0.002 0.000 0.313 54 F C -1.098 174.512 175.800 -0.317 0.000 1.130 54 F CA -1.103 56.769 58.000 -0.212 0.000 0.936 54 F CB 2.083 40.678 39.000 -0.674 0.000 1.219 54 F HN 0.666 nan 8.300 nan 0.000 0.445 55 D N 7.912 127.566 120.400 -1.244 0.000 2.342 55 D HA 0.217 4.858 4.640 0.002 0.000 0.260 55 D C -1.832 173.676 176.300 -1.320 0.000 1.278 55 D CA -2.025 51.237 54.000 -1.229 0.000 0.910 55 D CB 1.657 41.474 40.800 -1.637 0.000 1.079 55 D HN 0.282 nan 8.370 nan 0.000 0.496 56 P HA -0.194 nan 4.420 nan 0.000 0.217 56 P C 1.197 178.303 177.300 -0.324 0.000 1.148 56 P CA 1.010 63.894 63.100 -0.360 0.000 0.828 56 P CB 0.327 31.903 31.700 -0.208 0.000 0.783 57 Q N -1.256 118.310 119.800 -0.389 0.000 2.135 57 Q HA -0.171 4.170 4.340 0.002 0.000 0.204 57 Q C 1.710 177.666 176.000 -0.073 0.000 0.981 57 Q CA 1.663 57.334 55.803 -0.220 0.000 0.856 57 Q CB -1.039 27.568 28.738 -0.218 0.000 0.902 57 Q HN 0.149 nan 8.270 nan 0.000 0.425 58 F N -0.326 119.445 119.950 -0.298 0.000 2.171 58 F HA -0.059 4.469 4.527 0.002 0.000 0.300 58 F C 2.232 177.923 175.800 -0.182 0.000 1.090 58 F CA 0.805 58.686 58.000 -0.200 0.000 1.293 58 F CB -1.451 37.428 39.000 -0.202 0.000 1.013 58 F HN 0.198 nan 8.300 nan 0.000 0.486 59 A N 0.348 123.097 122.820 -0.118 0.000 1.873 59 A HA -0.095 4.226 4.320 0.002 0.000 0.215 59 A C 2.345 179.880 177.584 -0.082 0.000 1.186 59 A CA 1.230 53.021 52.037 -0.409 0.000 0.616 59 A CB -1.102 17.632 19.000 -0.444 0.000 0.823 59 A HN 0.335 nan 8.150 nan 0.000 0.442 60 L N -0.541 120.663 121.223 -0.031 0.000 2.042 60 L HA -0.182 4.159 4.340 0.002 0.000 0.210 60 L C 2.763 179.646 176.870 0.021 0.000 1.076 60 L CA 1.808 56.656 54.840 0.013 0.000 0.749 60 L CB -0.904 41.152 42.059 -0.005 0.000 0.893 60 L HN 0.350 nan 8.230 nan 0.000 0.432 61 T N -0.901 113.668 114.554 0.025 0.000 2.777 61 T HA -0.121 4.231 4.350 0.002 0.000 0.266 61 T C 1.695 176.416 174.700 0.035 0.000 1.040 61 T CA 1.299 63.417 62.100 0.029 0.000 1.141 61 T CB -0.246 68.651 68.868 0.048 0.000 0.868 61 T HN 0.249 nan 8.240 nan 0.000 0.444 62 N N 1.173 119.912 118.700 0.065 0.000 2.084 62 N HA -0.029 4.712 4.740 0.002 0.000 0.190 62 N C 1.711 177.281 175.510 0.099 0.000 1.030 62 N CA 0.782 53.897 53.050 0.108 0.000 0.849 62 N CB -0.401 38.208 38.487 0.204 0.000 1.012 62 N HN 0.218 nan 8.380 nan 0.000 0.423 63 I N 0.878 121.509 120.570 0.102 0.000 2.286 63 I HA -0.156 4.015 4.170 0.002 0.000 0.248 63 I C 2.117 178.182 176.117 -0.086 0.000 1.115 63 I CA 0.740 62.081 61.300 0.068 0.000 1.392 63 I CB -1.580 36.495 38.000 0.126 0.000 1.065 63 I HN 0.043 nan 8.210 nan 0.000 0.418 64 A N 0.369 123.153 122.820 -0.060 0.000 1.972 64 A HA -0.106 4.215 4.320 0.002 0.000 0.219 64 A C 2.535 180.072 177.584 -0.079 0.000 1.169 64 A CA 1.454 53.432 52.037 -0.099 0.000 0.635 64 A CB -0.740 18.231 19.000 -0.049 0.000 0.810 64 A HN 0.260 nan 8.150 nan 0.000 0.446 65 V N 0.237 120.133 119.914 -0.030 0.000 2.379 65 V HA -0.179 3.942 4.120 0.002 0.000 0.245 65 V C 2.486 178.603 176.094 0.039 0.000 1.044 65 V CA 1.447 63.755 62.300 0.013 0.000 1.036 65 V CB -0.619 31.218 31.823 0.023 0.000 0.664 65 V HN 0.540 nan 8.190 nan 0.000 0.453 66 L N 0.235 121.460 121.223 0.003 0.000 2.083 66 L HA -0.215 4.126 4.340 0.002 0.000 0.209 66 L C 2.533 179.359 176.870 -0.072 0.000 1.083 66 L CA 2.122 56.976 54.840 0.023 0.000 0.752 66 L CB -0.873 41.243 42.059 0.094 0.000 0.899 66 L HN 0.413 nan 8.230 nan 0.000 0.433 67 K N 0.049 120.228 120.400 -0.368 0.000 2.026 67 K HA -0.276 4.045 4.320 0.002 0.000 0.208 67 K C 2.211 178.750 176.600 -0.103 0.000 1.048 67 K CA 1.842 57.812 56.287 -0.528 0.000 0.929 67 K CB -0.210 31.808 32.500 -0.803 0.000 0.713 67 K HN 0.290 nan 8.250 nan 0.000 0.439 68 H N 0.538 119.534 119.070 -0.124 0.000 2.319 68 H HA -0.077 4.480 4.556 0.002 0.000 0.299 68 H C 1.708 177.029 175.328 -0.011 0.000 1.092 68 H CA 2.389 58.408 56.048 -0.048 0.000 1.302 68 H CB -0.072 29.665 29.762 -0.041 0.000 1.373 68 H HN 0.318 nan 8.280 nan 0.000 0.497 69 N N 0.157 118.861 118.700 0.007 0.000 2.142 69 N HA -0.122 4.619 4.740 0.002 0.000 0.186 69 N C 1.973 177.464 175.510 -0.031 0.000 1.023 69 N CA 1.081 54.114 53.050 -0.027 0.000 0.852 69 N CB -0.555 37.972 38.487 0.067 0.000 0.998 69 N HN 0.351 nan 8.380 nan 0.000 0.424 70 L N 1.501 122.744 121.223 0.033 0.000 1.990 70 L HA -0.161 4.180 4.340 0.002 0.000 0.213 70 L C 1.300 178.194 176.870 0.039 0.000 1.072 70 L CA 1.820 56.709 54.840 0.081 0.000 0.755 70 L CB -1.017 41.165 42.059 0.205 0.000 0.889 70 L HN 0.210 nan 8.230 nan 0.000 0.432 71 N N -0.714 117.994 118.700 0.012 0.000 2.205 71 N HA -0.193 4.548 4.740 0.002 0.000 0.186 71 N C 1.910 177.392 175.510 -0.046 0.000 1.015 71 N CA 1.513 54.559 53.050 -0.007 0.000 0.862 71 N CB -0.202 38.274 38.487 -0.018 0.000 0.986 71 N HN 0.424 nan 8.380 nan 0.000 0.429 72 I N 0.164 120.672 120.570 -0.104 0.000 2.353 72 I HA -0.158 4.014 4.170 0.002 0.000 0.248 72 I C 1.775 177.866 176.117 -0.043 0.000 1.119 72 I CA 0.738 61.978 61.300 -0.100 0.000 1.417 72 I CB 0.055 37.951 38.000 -0.173 0.000 1.078 72 I HN -0.003 nan 8.210 nan 0.000 0.421 73 V N 0.848 120.748 119.914 -0.023 0.000 2.719 73 V HA -0.178 3.943 4.120 0.002 0.000 0.252 73 V C 2.238 178.340 176.094 0.013 0.000 1.065 73 V CA 1.240 63.541 62.300 0.002 0.000 1.086 73 V CB -0.242 31.591 31.823 0.017 0.000 0.700 73 V HN 0.322 nan 8.190 nan 0.000 0.467 74 I N 0.001 120.581 120.570 0.017 0.000 2.208 74 I HA -0.278 3.893 4.170 0.002 0.000 0.245 74 I C 2.502 178.627 176.117 0.014 0.000 1.097 74 I CA 1.725 63.040 61.300 0.024 0.000 1.363 74 I CB -0.274 37.744 38.000 0.030 0.000 1.051 74 I HN 0.302 nan 8.210 nan 0.000 0.413 75 K N 0.137 120.539 120.400 0.004 0.000 2.062 75 K HA -0.131 4.190 4.320 0.002 0.000 0.205 75 K C 2.228 178.830 176.600 0.002 0.000 1.051 75 K CA 0.771 57.059 56.287 0.001 0.000 0.941 75 K CB -0.188 32.309 32.500 -0.006 0.000 0.719 75 K HN 0.174 nan 8.250 nan 0.000 0.440 76 R N 1.277 121.777 120.500 0.001 0.000 2.189 76 R HA -0.077 4.264 4.340 0.002 0.000 0.223 76 R C 1.605 177.909 176.300 0.008 0.000 1.092 76 R CA 1.652 57.754 56.100 0.003 0.000 0.989 76 R CB 0.050 30.351 30.300 0.002 0.000 0.876 76 R HN 0.172 nan 8.270 nan 0.000 0.457 77 S N -0.286 115.421 115.700 0.012 0.000 2.557 77 S HA 0.099 4.570 4.470 0.002 0.000 0.223 77 S C -0.006 174.603 174.600 0.014 0.000 0.969 77 S CA -0.367 57.842 58.200 0.015 0.000 0.927 77 S CB 0.128 63.341 63.200 0.022 0.000 0.806 77 S HN 0.370 nan 8.310 nan 0.000 0.489 78 N N 1.514 120.221 118.700 0.011 0.000 2.740 78 N HA -0.164 4.578 4.740 0.002 0.000 0.248 78 N C -0.313 175.204 175.510 0.012 0.000 1.062 78 N CA 1.047 54.102 53.050 0.010 0.000 0.704 78 N CB -2.169 36.323 38.487 0.008 0.000 0.968 78 N HN 0.557 nan 8.380 nan 0.000 0.547 79 S N -2.099 113.610 115.700 0.015 0.000 3.706 79 S HA -0.187 4.284 4.470 0.002 0.000 0.363 79 S C 0.224 174.837 174.600 0.022 0.000 0.999 79 S CA 1.178 59.388 58.200 0.018 0.000 1.143 79 S CB -1.124 62.083 63.200 0.012 0.000 0.902 79 S HN 0.489 nan 8.310 nan 0.000 0.476 80 T N 2.456 117.027 114.554 0.028 0.000 2.738 80 T HA 0.502 4.853 4.350 0.002 0.000 0.293 80 T C 0.692 175.421 174.700 0.048 0.000 0.913 80 T CA 0.505 62.626 62.100 0.034 0.000 1.103 80 T CB 0.771 69.661 68.868 0.036 0.000 0.880 80 T HN 0.664 nan 8.240 nan 0.000 0.526 81 A N 3.387 126.234 122.820 0.044 0.000 2.304 81 A HA 0.770 5.092 4.320 0.002 0.000 0.271 81 A C 0.758 178.398 177.584 0.094 0.000 1.091 81 A CA -0.774 51.295 52.037 0.054 0.000 0.812 81 A CB 0.176 19.189 19.000 0.022 0.000 1.056 81 A HN 0.987 nan 8.150 nan 0.000 0.489 82 A N 0.823 123.718 122.820 0.125 0.000 2.483 82 A HA 0.487 4.808 4.320 0.002 0.000 0.238 82 A C 0.543 178.249 177.584 0.204 0.000 1.070 82 A CA 0.463 52.643 52.037 0.237 0.000 0.770 82 A CB -0.386 18.730 19.000 0.193 0.000 1.008 82 A HN 0.819 nan 8.150 nan 0.000 0.497 83 T N 3.642 118.367 114.554 0.285 0.000 2.767 83 T HA 0.270 4.622 4.350 0.002 0.000 0.284 83 T C 0.023 174.902 174.700 0.299 0.000 0.973 83 T CA -0.593 61.635 62.100 0.213 0.000 0.996 83 T CB 0.380 69.340 68.868 0.154 0.000 0.927 83 T HN 0.659 nan 8.240 nan 0.000 0.456 84 N N 3.753 122.594 118.700 0.235 0.000 2.483 84 N HA 0.097 4.838 4.740 0.002 0.000 0.264 84 N C 0.192 175.860 175.510 0.264 0.000 1.197 84 N CA 0.029 53.257 53.050 0.296 0.000 0.927 84 N CB 0.692 39.344 38.487 0.275 0.000 1.065 84 N HN 0.554 nan 8.380 nan 0.000 0.461 85 E N 0.596 120.966 120.200 0.284 0.000 2.250 85 E HA 0.328 4.679 4.350 0.002 0.000 0.269 85 E C -0.369 176.277 176.600 0.076 0.000 1.018 85 E CA -0.793 55.703 56.400 0.160 0.000 0.873 85 E CB 1.875 31.669 29.700 0.157 0.000 1.134 85 E HN 0.143 nan 8.360 nan 0.000 0.403 86 V N 4.627 124.564 119.914 0.038 0.000 2.406 86 V HA 0.204 4.325 4.120 0.002 0.000 0.272 86 V C -1.832 174.233 176.094 -0.048 0.000 1.043 86 V CA -1.284 61.020 62.300 0.007 0.000 0.915 86 V CB 0.950 32.786 31.823 0.022 0.000 0.988 86 V HN 0.483 nan 8.190 nan 0.000 0.466 87 P HA 0.380 nan 4.420 nan 0.000 0.278 87 P C -1.027 176.242 177.300 -0.051 0.000 1.258 87 P CA -0.611 62.421 63.100 -0.114 0.000 0.811 87 P CB 1.183 32.753 31.700 -0.216 0.000 1.063 88 E N -0.073 120.107 120.200 -0.032 0.000 2.234 88 E HA 0.562 4.913 4.350 0.002 0.000 0.266 88 E C -1.118 175.472 176.600 -0.016 0.000 0.877 88 E CA -1.174 55.215 56.400 -0.018 0.000 0.758 88 E CB 1.747 31.441 29.700 -0.011 0.000 1.170 88 E HN 0.027 nan 8.360 nan 0.000 0.415 89 V N 2.193 122.097 119.914 -0.017 0.000 2.581 89 V HA 0.576 4.697 4.120 0.002 0.000 0.303 89 V C -0.354 175.746 176.094 0.009 0.000 1.041 89 V CA -0.470 61.815 62.300 -0.026 0.000 0.907 89 V CB 1.983 33.769 31.823 -0.062 0.000 0.994 89 V HN 0.864 nan 8.190 nan 0.000 0.442 90 T N 2.892 117.464 114.554 0.029 0.000 2.952 90 T HA 0.617 4.968 4.350 0.002 0.000 0.305 90 T C -0.984 173.781 174.700 0.109 0.000 1.064 90 T CA -0.418 61.754 62.100 0.119 0.000 1.008 90 T CB 1.892 70.878 68.868 0.196 0.000 1.078 90 T HN 0.369 nan 8.240 nan 0.000 0.459 91 V N 4.562 124.572 119.914 0.159 0.000 2.540 91 V HA 0.882 5.003 4.120 0.002 0.000 0.302 91 V C -1.012 175.205 176.094 0.204 0.000 1.035 91 V CA -0.851 61.468 62.300 0.032 0.000 0.873 91 V CB 1.128 32.974 31.823 0.037 0.000 0.992 91 V HN 0.909 nan 8.190 nan 0.000 0.428 92 F N 1.243 121.155 119.950 -0.065 0.000 2.693 92 F HA 0.789 5.317 4.527 0.001 0.000 0.309 92 F C -0.175 175.494 175.800 -0.219 0.000 1.129 92 F CA -1.000 56.966 58.000 -0.056 0.000 0.948 92 F CB 1.263 40.299 39.000 0.060 0.000 1.315 92 F HN 0.433 nan 8.300 nan 0.000 0.447 93 S N 0.415 116.137 115.700 0.037 0.000 2.610 93 S HA 0.308 4.779 4.470 0.002 0.000 0.273 93 S C 0.696 175.398 174.600 0.171 0.000 1.274 93 S CA -0.384 57.787 58.200 -0.047 0.000 1.023 93 S CB 1.855 65.090 63.200 0.059 0.000 0.962 93 S HN 1.032 nan 8.310 nan 0.000 0.523 94 K N 1.152 121.610 120.400 0.096 0.000 2.057 94 K HA -0.052 4.269 4.320 0.002 0.000 0.206 94 K C 0.659 177.331 176.600 0.120 0.000 1.050 94 K CA 1.319 57.688 56.287 0.137 0.000 0.935 94 K CB -0.175 32.365 32.500 0.067 0.000 0.715 94 K HN 0.834 nan 8.250 nan 0.000 0.439 95 S N -0.341 115.411 115.700 0.087 0.000 2.667 95 S HA 0.516 4.987 4.470 0.002 0.000 0.292 95 S C -2.927 171.732 174.600 0.099 0.000 1.126 95 S CA -1.825 56.420 58.200 0.074 0.000 0.881 95 S CB 1.874 65.091 63.200 0.028 0.000 1.132 95 S HN -0.121 nan 8.310 nan 0.000 0.492 96 P HA 0.175 nan 4.420 nan 0.000 0.267 96 P C -1.003 176.365 177.300 0.114 0.000 1.200 96 P CA -0.293 62.872 63.100 0.108 0.000 0.772 96 P CB 0.292 32.036 31.700 0.073 0.000 0.855 97 V N 3.254 123.270 119.914 0.170 0.000 2.368 97 V HA 0.301 4.422 4.120 0.002 0.000 0.266 97 V C 0.480 176.641 176.094 0.112 0.000 1.045 97 V CA 0.062 62.473 62.300 0.185 0.000 0.899 97 V CB 0.439 32.474 31.823 0.354 0.000 1.006 97 V HN 0.683 nan 8.190 nan 0.000 0.470 98 T N 3.344 117.934 114.554 0.059 0.000 2.864 98 T HA 0.595 4.946 4.350 0.002 0.000 0.299 98 T C -0.451 174.262 174.700 0.022 0.000 1.011 98 T CA -0.718 61.404 62.100 0.037 0.000 0.975 98 T CB 0.701 69.579 68.868 0.016 0.000 0.962 98 T HN 0.305 nan 8.240 nan 0.000 0.448 99 L N 3.405 124.653 121.223 0.043 0.000 2.678 99 L HA 0.251 4.592 4.340 0.002 0.000 0.285 99 L C 1.730 178.606 176.870 0.010 0.000 1.233 99 L CA 1.471 56.336 54.840 0.041 0.000 0.920 99 L CB -0.362 41.727 42.059 0.051 0.000 1.176 99 L HN 1.221 nan 8.230 nan 0.000 0.495 100 G N 2.135 110.932 108.800 -0.005 0.000 2.268 100 G HA2 -0.309 3.652 3.960 0.002 0.000 0.240 100 G HA3 -0.309 3.652 3.960 0.002 0.000 0.240 100 G C 0.262 175.129 174.900 -0.055 0.000 1.010 100 G CA 0.275 45.362 45.100 -0.021 0.000 0.618 100 G HN 0.633 nan 8.290 nan 0.000 0.516 101 Q N 1.757 121.514 119.800 -0.073 0.000 2.296 101 Q HA 0.525 4.866 4.340 0.002 0.000 0.257 101 Q C -2.451 173.444 176.000 -0.175 0.000 0.942 101 Q CA -2.085 53.661 55.803 -0.095 0.000 0.939 101 Q CB 1.207 29.905 28.738 -0.067 0.000 1.198 101 Q HN 0.191 nan 8.270 nan 0.000 0.429 102 P HA -0.092 nan 4.420 nan 0.000 0.261 102 P C -1.032 176.093 177.300 -0.292 0.000 1.165 102 P CA 0.544 63.502 63.100 -0.236 0.000 0.759 102 P CB 0.495 32.105 31.700 -0.149 0.000 0.772 103 N N 1.297 119.707 118.700 -0.484 0.000 3.157 103 N HA 0.503 5.244 4.740 0.002 0.000 0.291 103 N C -1.445 173.884 175.510 -0.301 0.000 1.515 103 N CA -0.393 52.401 53.050 -0.427 0.000 0.807 103 N CB 1.937 40.080 38.487 -0.573 0.000 1.672 103 N HN 0.085 nan 8.380 nan 0.000 0.592 104 T N 0.937 115.465 114.554 -0.043 0.000 2.991 104 T HA 0.453 4.804 4.350 0.002 0.000 0.303 104 T C -0.442 174.235 174.700 -0.038 0.000 1.015 104 T CA -0.485 61.632 62.100 0.028 0.000 1.007 104 T CB 1.035 69.875 68.868 -0.047 0.000 1.034 104 T HN 0.222 nan 8.240 nan 0.000 0.446 105 L N 3.772 124.786 121.223 -0.349 0.000 2.326 105 L HA 0.581 4.922 4.340 0.002 0.000 0.278 105 L C -0.376 176.224 176.870 -0.450 0.000 1.092 105 L CA -0.727 53.693 54.840 -0.699 0.000 0.810 105 L CB 0.850 42.153 42.059 -1.261 0.000 1.153 105 L HN 0.518 nan 8.230 nan 0.000 0.439 106 I N 2.649 122.952 120.570 -0.445 0.000 2.433 106 I HA 0.240 4.412 4.170 0.002 0.000 0.292 106 I C -0.565 175.250 176.117 -0.504 0.000 1.001 106 I CA -0.402 60.605 61.300 -0.489 0.000 1.119 106 I CB 2.078 39.595 38.000 -0.805 0.000 1.289 106 I HN 0.530 nan 8.210 nan 0.000 0.438 107 c N 8.149 126.596 118.600 -0.256 0.000 2.291 107 c HA 0.542 5.113 4.570 0.002 0.000 0.322 107 c C -0.401 173.530 174.090 -0.266 0.000 1.205 107 c CA -0.615 55.529 56.329 -0.307 0.000 1.495 107 c CB 0.074 42.267 42.510 -0.528 0.000 2.127 107 c HN 0.651 nan 8.230 nan 0.000 0.452 108 L N 7.703 128.833 121.223 -0.154 0.000 2.265 108 L HA 0.636 4.977 4.340 0.002 0.000 0.288 108 L C -0.519 176.346 176.870 -0.008 0.000 1.058 108 L CA 0.403 55.237 54.840 -0.009 0.000 0.809 108 L CB 1.212 43.360 42.059 0.148 0.000 1.179 108 L HN 0.507 nan 8.230 nan 0.000 0.429 109 V N 5.452 125.376 119.914 0.017 0.000 2.313 109 V HA 0.417 4.538 4.120 0.002 0.000 0.278 109 V C -0.199 175.962 176.094 0.111 0.000 1.017 109 V CA -0.637 61.673 62.300 0.016 0.000 0.823 109 V CB 0.958 32.764 31.823 -0.029 0.000 1.010 109 V HN 0.721 nan 8.190 nan 0.000 0.443 110 D N 3.200 123.646 120.400 0.075 0.000 2.385 110 D HA 0.250 4.891 4.640 0.002 0.000 0.254 110 D C 0.747 177.094 176.300 0.078 0.000 1.053 110 D CA -0.385 53.678 54.000 0.105 0.000 0.992 110 D CB 1.108 41.914 40.800 0.011 0.000 1.145 110 D HN 0.639 nan 8.370 nan 0.000 0.523 111 N N 0.865 119.627 118.700 0.104 0.000 2.714 111 N HA -0.205 4.536 4.740 0.002 0.000 0.253 111 N C -0.800 174.750 175.510 0.066 0.000 1.024 111 N CA -0.006 53.089 53.050 0.075 0.000 0.726 111 N CB -0.871 37.627 38.487 0.020 0.000 0.908 111 N HN 0.360 nan 8.380 nan 0.000 0.542 112 I N 1.465 122.125 120.570 0.150 0.000 2.325 112 I HA 0.361 4.533 4.170 0.002 0.000 0.291 112 I C -0.225 176.065 176.117 0.289 0.000 1.019 112 I CA -0.197 61.156 61.300 0.088 0.000 1.302 112 I CB 0.582 38.697 38.000 0.192 0.000 1.401 112 I HN 0.121 nan 8.210 nan 0.000 0.485 113 F N 9.267 129.229 119.950 0.020 0.000 2.651 113 F HA 0.360 4.888 4.527 0.002 0.000 0.327 113 F C -2.615 173.336 175.800 0.252 0.000 1.133 113 F CA -1.401 56.688 58.000 0.149 0.000 1.076 113 F CB 1.839 40.925 39.000 0.142 0.000 1.315 113 F HN 0.215 nan 8.300 nan 0.000 0.499 114 P HA 0.181 nan 4.420 nan 0.000 0.273 114 P C -2.723 174.225 177.300 -0.587 0.000 1.250 114 P CA -1.246 61.188 63.100 -1.109 0.000 0.793 114 P CB 0.228 31.495 31.700 -0.721 0.000 1.011 115 P HA 0.114 nan 4.420 nan 0.000 0.237 115 P C -0.818 175.869 177.300 -1.021 0.000 1.788 115 P CA 0.183 62.569 63.100 -1.189 0.000 1.061 115 P CB -0.222 30.374 31.700 -1.840 0.000 1.967 116 V N 3.087 122.632 119.914 -0.615 0.000 2.655 116 V HA 0.463 4.584 4.120 0.002 0.000 0.301 116 V C -0.303 175.542 176.094 -0.415 0.000 1.082 116 V CA -0.719 61.270 62.300 -0.517 0.000 0.899 116 V CB 2.593 33.831 31.823 -0.976 0.000 1.014 116 V HN 0.207 nan 8.190 nan 0.000 0.429 117 V N 4.392 124.230 119.914 -0.127 0.000 3.225 117 V HA 0.633 4.754 4.120 0.002 0.000 0.293 117 V C -1.822 174.222 176.094 -0.082 0.000 1.405 117 V CA -0.537 61.709 62.300 -0.091 0.000 1.038 117 V CB 3.024 34.909 31.823 0.104 0.000 1.123 117 V HN 0.880 nan 8.190 nan 0.000 0.447 118 N N 4.243 122.887 118.700 -0.094 0.000 2.407 118 N HA 0.634 5.375 4.740 0.002 0.000 0.277 118 N C -1.166 174.283 175.510 -0.102 0.000 0.995 118 N CA -0.140 52.860 53.050 -0.084 0.000 0.903 118 N CB 1.920 40.367 38.487 -0.066 0.000 1.218 118 N HN 0.604 nan 8.380 nan 0.000 0.487 119 I N 1.612 122.107 120.570 -0.125 0.000 2.411 119 I HA 0.312 4.483 4.170 0.002 0.000 0.284 119 I C 0.191 176.193 176.117 -0.191 0.000 1.012 119 I CA -0.566 60.617 61.300 -0.197 0.000 1.119 119 I CB 1.573 39.437 38.000 -0.226 0.000 1.261 119 I HN 0.395 nan 8.210 nan 0.000 0.448 120 T N 0.338 114.752 114.554 -0.234 0.000 2.901 120 T HA 0.631 4.983 4.350 0.002 0.000 0.293 120 T C -1.254 173.292 174.700 -0.255 0.000 1.084 120 T CA -0.788 61.235 62.100 -0.129 0.000 1.008 120 T CB 1.705 70.559 68.868 -0.024 0.000 1.170 120 T HN 0.360 nan 8.240 nan 0.000 0.509 121 W N 0.309 121.596 121.300 -0.021 0.000 2.627 121 W HA 0.755 5.416 4.660 0.001 0.000 0.339 121 W C -0.830 175.696 176.519 0.013 0.000 1.058 121 W CA -1.039 56.299 57.345 -0.013 0.000 1.223 121 W CB 1.598 31.041 29.460 -0.028 0.000 1.389 121 W HN 0.532 nan 8.180 nan 0.000 0.541 122 L N 2.548 123.939 121.223 0.281 0.000 2.386 122 L HA 0.565 4.906 4.340 0.002 0.000 0.271 122 L C -0.194 176.726 176.870 0.082 0.000 0.993 122 L CA -0.918 53.998 54.840 0.127 0.000 0.819 122 L CB 2.018 44.116 42.059 0.065 0.000 1.294 122 L HN 0.319 nan 8.230 nan 0.000 0.414 123 S N 2.256 117.843 115.700 -0.190 0.000 2.596 123 S HA 0.358 4.829 4.470 0.002 0.000 0.318 123 S C 0.158 174.354 174.600 -0.672 0.000 1.097 123 S CA -0.427 57.513 58.200 -0.434 0.000 1.080 123 S CB 0.259 63.255 63.200 -0.340 0.000 0.991 123 S HN 0.825 nan 8.310 nan 0.000 0.471 124 N N 3.377 121.845 118.700 -0.386 0.000 2.725 124 N HA -0.238 4.503 4.740 0.002 0.000 0.249 124 N C 0.775 176.216 175.510 -0.115 0.000 1.103 124 N CA 0.582 53.514 53.050 -0.195 0.000 0.707 124 N CB -1.172 37.262 38.487 -0.089 0.000 1.043 124 N HN 1.200 nan 8.380 nan 0.000 0.553 125 G N -0.501 108.227 108.800 -0.120 0.000 2.217 125 G HA2 -0.329 3.633 3.960 0.002 0.000 0.246 125 G HA3 -0.329 3.633 3.960 0.002 0.000 0.246 125 G C -0.074 174.840 174.900 0.024 0.000 0.990 125 G CA 0.629 45.719 45.100 -0.016 0.000 0.627 125 G HN 0.828 nan 8.290 nan 0.000 0.522 126 H N 0.296 119.389 119.070 0.039 0.000 2.567 126 H HA 0.784 5.341 4.556 0.001 0.000 0.345 126 H C 0.140 175.510 175.328 0.070 0.000 1.169 126 H CA -0.182 55.893 56.048 0.045 0.000 1.227 126 H CB 1.204 30.986 29.762 0.034 0.000 1.607 126 H HN 0.056 nan 8.280 nan 0.000 0.534 127 S N 0.468 116.289 115.700 0.202 0.000 2.568 127 S HA 0.267 4.738 4.470 0.002 0.000 0.282 127 S C -0.052 174.665 174.600 0.194 0.000 1.338 127 S CA -0.479 57.817 58.200 0.159 0.000 1.045 127 S CB 0.544 63.820 63.200 0.127 0.000 0.873 127 S HN 0.426 nan 8.310 nan 0.000 0.516 128 V N 2.181 122.199 119.914 0.175 0.000 2.668 128 V HA 0.371 4.493 4.120 0.002 0.000 0.304 128 V C 0.741 176.920 176.094 0.142 0.000 1.071 128 V CA -0.597 61.802 62.300 0.164 0.000 0.894 128 V CB 1.736 33.658 31.823 0.165 0.000 1.008 128 V HN 1.079 nan 8.190 nan 0.000 0.425 129 T N -0.359 114.258 114.554 0.105 0.000 2.971 129 T HA 0.216 4.567 4.350 0.002 0.000 0.252 129 T C 0.487 175.219 174.700 0.054 0.000 1.022 129 T CA -0.025 62.127 62.100 0.086 0.000 0.980 129 T CB 0.361 69.273 68.868 0.074 0.000 1.044 129 T HN 0.471 nan 8.240 nan 0.000 0.501 130 E N 1.438 121.666 120.200 0.047 0.000 2.366 130 E HA 0.449 4.800 4.350 0.002 0.000 0.266 130 E C 1.269 177.866 176.600 -0.005 0.000 1.015 130 E CA 1.210 57.626 56.400 0.027 0.000 0.906 130 E CB -0.032 29.690 29.700 0.037 0.000 0.979 130 E HN 0.518 nan 8.360 nan 0.000 0.443 131 G N 2.718 111.508 108.800 -0.017 0.000 2.148 131 G HA2 -0.238 3.723 3.960 0.002 0.000 0.254 131 G HA3 -0.238 3.723 3.960 0.002 0.000 0.254 131 G C -0.043 174.805 174.900 -0.086 0.000 0.981 131 G CA 0.233 45.302 45.100 -0.052 0.000 0.670 131 G HN 0.467 nan 8.290 nan 0.000 0.528 132 V N 1.087 120.974 119.914 -0.045 0.000 2.472 132 V HA 0.831 4.952 4.120 0.002 0.000 0.290 132 V C 0.586 176.714 176.094 0.057 0.000 1.037 132 V CA 0.320 62.608 62.300 -0.020 0.000 0.908 132 V CB 1.624 33.486 31.823 0.065 0.000 0.985 132 V HN 1.185 nan 8.190 nan 0.000 0.454 133 S N 3.034 118.807 115.700 0.122 0.000 2.656 133 S HA 0.895 5.367 4.470 0.002 0.000 0.273 133 S C -1.159 173.576 174.600 0.224 0.000 1.168 133 S CA -0.871 57.420 58.200 0.151 0.000 0.817 133 S CB 2.630 65.907 63.200 0.129 0.000 1.146 133 S HN 0.956 nan 8.310 nan 0.000 0.475 134 E N -0.705 119.597 120.200 0.170 0.000 2.416 134 E HA 0.560 4.911 4.350 0.002 0.000 0.280 134 E C -0.790 175.842 176.600 0.052 0.000 1.055 134 E CA -1.081 55.373 56.400 0.090 0.000 0.825 134 E CB 1.027 30.693 29.700 -0.057 0.000 1.312 134 E HN 0.795 nan 8.360 nan 0.000 0.452 135 T N -0.599 113.958 114.554 0.004 0.000 2.810 135 T HA 0.477 4.828 4.350 0.002 0.000 0.277 135 T C 0.530 175.084 174.700 -0.244 0.000 0.973 135 T CA -0.488 61.590 62.100 -0.037 0.000 0.949 135 T CB 1.161 70.030 68.868 0.002 0.000 1.075 135 T HN 0.411 nan 8.240 nan 0.000 0.537 136 S N -0.643 114.897 115.700 -0.268 0.000 2.598 136 S HA 0.463 4.934 4.470 0.002 0.000 0.267 136 S C -0.295 174.058 174.600 -0.412 0.000 1.189 136 S CA -0.654 57.315 58.200 -0.385 0.000 1.010 136 S CB -0.190 62.850 63.200 -0.266 0.000 1.084 136 S HN 0.555 nan 8.310 nan 0.000 0.541 137 F N 1.418 121.242 119.950 -0.209 0.000 2.438 137 F HA 0.296 4.824 4.527 0.002 0.000 0.356 137 F C 0.195 175.928 175.800 -0.111 0.000 1.099 137 F CA -0.405 57.477 58.000 -0.196 0.000 1.185 137 F CB 0.358 39.119 39.000 -0.398 0.000 1.115 137 F HN 0.086 nan 8.300 nan 0.000 0.526 138 L N 3.577 124.699 121.223 -0.168 0.000 2.307 138 L HA 0.298 4.639 4.340 0.002 0.000 0.282 138 L C 0.415 177.191 176.870 -0.157 0.000 1.051 138 L CA -0.317 54.279 54.840 -0.408 0.000 0.804 138 L CB 1.522 42.794 42.059 -1.312 0.000 1.197 138 L HN 0.691 nan 8.230 nan 0.000 0.431 139 S N 4.014 119.691 115.700 -0.037 0.000 2.593 139 S HA 0.409 4.880 4.470 0.002 0.000 0.269 139 S C -0.232 174.352 174.600 -0.026 0.000 1.334 139 S CA -0.501 57.626 58.200 -0.123 0.000 1.015 139 S CB 1.446 64.588 63.200 -0.097 0.000 0.912 139 S HN 0.586 nan 8.310 nan 0.000 0.541 140 K N 0.265 120.596 120.400 -0.116 0.000 2.469 140 K HA 0.378 4.699 4.320 0.002 0.000 0.254 140 K C 0.882 177.404 176.600 -0.130 0.000 0.939 140 K CA -0.354 55.915 56.287 -0.030 0.000 0.812 140 K CB 1.898 34.401 32.500 0.006 0.000 1.301 140 K HN 0.726 nan 8.250 nan 0.000 0.433 141 S N -0.001 115.617 115.700 -0.136 0.000 2.442 141 S HA -0.169 4.302 4.470 0.002 0.000 0.236 141 S C 1.081 175.376 174.600 -0.509 0.000 1.007 141 S CA 1.664 59.724 58.200 -0.232 0.000 0.965 141 S CB -0.311 62.793 63.200 -0.160 0.000 0.773 141 S HN 0.776 nan 8.310 nan 0.000 0.504 142 D N 0.329 120.484 120.400 -0.410 0.000 2.328 142 D HA -0.016 4.626 4.640 0.002 0.000 0.221 142 D C 0.243 176.252 176.300 -0.484 0.000 1.072 142 D CA 0.147 53.868 54.000 -0.466 0.000 0.850 142 D CB -1.248 39.402 40.800 -0.250 0.000 0.922 142 D HN 0.724 nan 8.370 nan 0.000 0.516 143 H N -1.417 117.506 119.070 -0.246 0.000 3.109 143 H HA -0.168 4.389 4.556 0.002 0.000 0.245 143 H C 0.280 175.339 175.328 -0.448 0.000 1.187 143 H CA 0.429 56.264 56.048 -0.356 0.000 1.136 143 H CB -1.973 27.623 29.762 -0.276 0.000 1.243 143 H HN 0.401 nan 8.280 nan 0.000 0.328 144 S N -0.448 115.102 115.700 -0.251 0.000 2.690 144 S HA 0.780 5.251 4.470 0.002 0.000 0.285 144 S C -0.099 174.402 174.600 -0.166 0.000 1.135 144 S CA -0.723 57.454 58.200 -0.038 0.000 1.020 144 S CB 1.918 65.147 63.200 0.049 0.000 1.159 144 S HN 0.181 nan 8.310 nan 0.000 0.534 145 F N -0.572 119.499 119.950 0.201 0.000 2.664 145 F HA 0.771 5.299 4.527 0.002 0.000 0.329 145 F C -0.501 175.468 175.800 0.283 0.000 1.090 145 F CA -1.263 56.854 58.000 0.196 0.000 0.978 145 F CB 1.568 40.671 39.000 0.172 0.000 1.378 145 F HN 0.774 nan 8.300 nan 0.000 0.495 146 F N -0.068 120.096 119.950 0.356 0.000 2.613 146 F HA 0.819 5.347 4.527 0.002 0.000 0.314 146 F C -1.385 174.509 175.800 0.157 0.000 1.075 146 F CA -1.143 56.974 58.000 0.195 0.000 0.945 146 F CB 2.107 41.169 39.000 0.104 0.000 1.310 146 F HN 0.448 nan 8.300 nan 0.000 0.467 147 K N 2.791 123.315 120.400 0.207 0.000 2.523 147 K HA 0.693 5.015 4.320 0.002 0.000 0.257 147 K C -2.244 174.352 176.600 -0.007 0.000 0.932 147 K CA -0.676 55.576 56.287 -0.058 0.000 0.812 147 K CB 2.532 34.863 32.500 -0.283 0.000 1.326 147 K HN 0.897 nan 8.250 nan 0.000 0.433 148 I N 1.921 122.436 120.570 -0.091 0.000 2.465 148 I HA 0.244 4.415 4.170 0.002 0.000 0.291 148 I C -0.364 175.500 176.117 -0.421 0.000 1.014 148 I CA -0.721 60.443 61.300 -0.228 0.000 1.093 148 I CB 2.079 39.955 38.000 -0.207 0.000 1.267 148 I HN 0.499 nan 8.210 nan 0.000 0.431 149 S N 4.999 120.456 115.700 -0.406 0.000 2.578 149 S HA 0.708 5.179 4.470 0.002 0.000 0.301 149 S C -1.288 173.164 174.600 -0.247 0.000 1.091 149 S CA -0.290 57.787 58.200 -0.205 0.000 1.032 149 S CB 0.814 64.026 63.200 0.021 0.000 1.064 149 S HN 0.348 nan 8.310 nan 0.000 0.508 150 Y N 1.981 122.386 120.300 0.174 0.000 2.499 150 Y HA 0.694 5.245 4.550 0.002 0.000 0.347 150 Y C -0.551 175.106 175.900 -0.405 0.000 0.987 150 Y CA -1.057 56.996 58.100 -0.078 0.000 1.044 150 Y CB 1.742 40.144 38.460 -0.096 0.000 1.245 150 Y HN 0.519 nan 8.280 nan 0.000 0.461 151 L N 3.316 124.138 121.223 -0.668 0.000 2.471 151 L HA 0.481 4.823 4.340 0.002 0.000 0.263 151 L C -0.270 176.313 176.870 -0.479 0.000 0.985 151 L CA -0.530 53.767 54.840 -0.905 0.000 0.868 151 L CB 1.002 41.931 42.059 -1.883 0.000 1.203 151 L HN 0.716 nan 8.230 nan 0.000 0.429 152 T N 1.947 116.362 114.554 -0.233 0.000 2.870 152 T HA 0.558 4.909 4.350 0.002 0.000 0.300 152 T C -0.164 174.531 174.700 -0.009 0.000 0.989 152 T CA -0.128 61.913 62.100 -0.099 0.000 1.139 152 T CB 0.193 69.004 68.868 -0.095 0.000 0.920 152 T HN 0.532 nan 8.240 nan 0.000 0.537 153 F N 1.287 121.073 119.950 -0.272 0.000 2.715 153 F HA 0.785 5.313 4.527 0.001 0.000 0.318 153 F C -2.174 173.561 175.800 -0.108 0.000 1.141 153 F CA -2.451 55.426 58.000 -0.204 0.000 0.950 153 F CB 1.084 39.867 39.000 -0.361 0.000 1.374 153 F HN 0.525 nan 8.300 nan 0.000 0.477 154 L N 3.317 124.428 121.223 -0.187 0.000 2.318 154 L HA 0.644 4.985 4.340 0.002 0.000 0.277 154 L C -2.577 174.233 176.870 -0.100 0.000 1.008 154 L CA -2.166 52.525 54.840 -0.248 0.000 0.846 154 L CB 1.152 43.175 42.059 -0.061 0.000 1.220 154 L HN 0.405 nan 8.230 nan 0.000 0.423 155 P HA 0.091 nan 4.420 nan 0.000 0.261 155 P C -0.992 176.415 177.300 0.178 0.000 1.173 155 P CA 0.361 63.544 63.100 0.139 0.000 0.760 155 P CB 0.659 32.395 31.700 0.060 0.000 0.783 156 S N 2.055 117.918 115.700 0.271 0.000 2.550 156 S HA 0.591 5.062 4.470 0.002 0.000 0.270 156 S C 0.543 175.238 174.600 0.158 0.000 1.145 156 S CA -0.155 58.150 58.200 0.175 0.000 0.852 156 S CB 1.076 64.372 63.200 0.159 0.000 1.119 156 S HN 0.271 nan 8.310 nan 0.000 0.465 157 A N 1.642 124.522 122.820 0.100 0.000 2.206 157 A HA 0.176 4.497 4.320 0.002 0.000 0.211 157 A C 0.856 178.476 177.584 0.060 0.000 1.158 157 A CA 0.825 52.906 52.037 0.073 0.000 0.761 157 A CB -0.303 18.728 19.000 0.051 0.000 0.801 157 A HN 0.786 nan 8.150 nan 0.000 0.473 158 D N 0.204 120.644 120.400 0.066 0.000 2.368 158 D HA 0.128 4.769 4.640 0.002 0.000 0.218 158 D C -0.272 176.043 176.300 0.024 0.000 1.112 158 D CA 0.360 54.388 54.000 0.046 0.000 0.834 158 D CB 0.399 41.229 40.800 0.049 0.000 0.953 158 D HN 0.581 nan 8.370 nan 0.000 0.505 159 E N 0.838 121.050 120.200 0.019 0.000 2.290 159 E HA 0.434 4.785 4.350 0.002 0.000 0.274 159 E C -0.435 176.056 176.600 -0.180 0.000 0.889 159 E CA -0.608 55.716 56.400 -0.126 0.000 0.760 159 E CB 2.832 32.437 29.700 -0.159 0.000 1.206 159 E HN 0.052 nan 8.360 nan 0.000 0.419 160 I N -1.031 119.351 120.570 -0.313 0.000 2.608 160 I HA 0.605 4.777 4.170 0.002 0.000 0.295 160 I C -1.235 174.667 176.117 -0.359 0.000 1.049 160 I CA -0.905 60.306 61.300 -0.148 0.000 1.063 160 I CB 1.140 39.225 38.000 0.142 0.000 1.248 160 I HN 0.409 nan 8.210 nan 0.000 0.424 161 Y N 1.743 122.055 120.300 0.019 0.000 2.650 161 Y HA 0.679 5.230 4.550 0.002 0.000 0.331 161 Y C -0.562 175.388 175.900 0.082 0.000 1.082 161 Y CA -0.816 57.316 58.100 0.054 0.000 1.171 161 Y CB 1.466 39.945 38.460 0.033 0.000 1.326 161 Y HN 0.492 nan 8.280 nan 0.000 0.513 162 D N -0.070 120.526 120.400 0.327 0.000 2.927 162 D HA 0.187 4.829 4.640 0.002 0.000 0.219 162 D C -1.683 174.633 176.300 0.027 0.000 1.248 162 D CA -0.329 53.784 54.000 0.189 0.000 0.861 162 D CB 2.592 43.490 40.800 0.163 0.000 1.677 162 D HN 0.570 nan 8.370 nan 0.000 0.511 163 c N 2.821 121.290 118.600 -0.218 0.000 2.273 163 c HA 0.433 5.004 4.570 0.002 0.000 0.328 163 c C 0.113 173.987 174.090 -0.361 0.000 1.275 163 c CA -0.487 55.446 56.329 -0.660 0.000 1.704 163 c CB -0.479 41.491 42.510 -0.901 0.000 2.326 163 c HN 0.471 nan 8.230 nan 0.000 0.517 164 K N 5.205 125.410 120.400 -0.326 0.000 2.213 164 K HA 0.673 4.995 4.320 0.002 0.000 0.270 164 K C -1.278 175.208 176.600 -0.190 0.000 1.002 164 K CA -0.400 55.779 56.287 -0.180 0.000 0.868 164 K CB 1.078 33.516 32.500 -0.103 0.000 1.093 164 K HN 0.630 nan 8.250 nan 0.000 0.454 165 V N 4.374 124.208 119.914 -0.133 0.000 2.487 165 V HA 0.300 4.421 4.120 0.002 0.000 0.298 165 V C -0.819 175.245 176.094 -0.050 0.000 1.028 165 V CA -0.812 61.423 62.300 -0.108 0.000 0.860 165 V CB 1.637 33.395 31.823 -0.107 0.000 0.991 165 V HN 0.825 nan 8.190 nan 0.000 0.427 166 E N 3.227 123.401 120.200 -0.043 0.000 2.176 166 E HA 0.656 5.007 4.350 0.002 0.000 0.267 166 E C -1.285 175.299 176.600 -0.026 0.000 0.893 166 E CA -0.681 55.706 56.400 -0.022 0.000 0.761 166 E CB 2.420 32.099 29.700 -0.034 0.000 1.133 166 E HN 0.804 nan 8.360 nan 0.000 0.409 167 H N 1.355 120.360 119.070 -0.109 0.000 3.038 167 H HA 0.137 4.694 4.556 0.002 0.000 0.362 167 H C -0.296 175.010 175.328 -0.036 0.000 1.167 167 H CA -0.696 55.239 56.048 -0.189 0.000 1.197 167 H CB 0.693 30.377 29.762 -0.131 0.000 1.840 167 H HN 0.536 nan 8.280 nan 0.000 0.540 168 W N 2.492 123.498 121.300 -0.491 0.000 2.364 168 W HA -0.045 4.616 4.660 0.002 0.000 0.281 168 W C 1.842 178.350 176.519 -0.019 0.000 1.219 168 W CA 1.499 58.691 57.345 -0.254 0.000 1.220 168 W CB -1.111 28.133 29.460 -0.361 0.000 1.127 168 W HN 0.802 nan 8.180 nan 0.000 0.556 169 G N 0.023 109.106 108.800 0.472 0.000 2.650 169 G HA2 0.080 4.041 3.960 0.002 0.000 0.214 169 G HA3 0.080 4.041 3.960 0.002 0.000 0.214 169 G C 0.607 175.629 174.900 0.205 0.000 1.136 169 G CA -0.140 45.172 45.100 0.353 0.000 0.789 169 G HN 0.008 nan 8.290 nan 0.000 0.536 170 L N 0.413 121.751 121.223 0.190 0.000 2.375 170 L HA 0.308 4.649 4.340 0.002 0.000 0.271 170 L C 0.778 177.697 176.870 0.083 0.000 1.107 170 L CA -0.866 54.039 54.840 0.108 0.000 0.806 170 L CB 1.298 43.411 42.059 0.090 0.000 1.146 170 L HN -0.091 nan 8.230 nan 0.000 0.447 171 D N 0.958 121.392 120.400 0.056 0.000 2.224 171 D HA -0.052 4.589 4.640 0.002 0.000 0.205 171 D C 0.334 176.657 176.300 0.038 0.000 0.965 171 D CA 0.948 54.974 54.000 0.043 0.000 0.852 171 D CB 0.430 41.249 40.800 0.031 0.000 0.947 171 D HN 0.711 nan 8.370 nan 0.000 0.494 172 E N -1.009 119.213 120.200 0.037 0.000 2.423 172 E HA 0.457 4.808 4.350 0.002 0.000 0.280 172 E C -3.023 173.593 176.600 0.027 0.000 1.030 172 E CA -1.849 54.569 56.400 0.030 0.000 0.812 172 E CB 1.173 30.885 29.700 0.020 0.000 1.313 172 E HN -0.315 nan 8.360 nan 0.000 0.456 173 P HA 0.045 nan 4.420 nan 0.000 0.265 173 P C -0.761 176.539 177.300 -0.000 0.000 1.193 173 P CA 0.099 63.204 63.100 0.009 0.000 0.765 173 P CB 0.393 32.095 31.700 0.003 0.000 0.823 174 L N 3.817 125.032 121.223 -0.012 0.000 2.312 174 L HA 0.353 4.694 4.340 0.002 0.000 0.281 174 L C 0.089 176.938 176.870 -0.035 0.000 1.070 174 L CA -0.390 54.439 54.840 -0.019 0.000 0.805 174 L CB 0.464 42.508 42.059 -0.026 0.000 1.174 174 L HN 0.233 nan 8.230 nan 0.000 0.434 175 L N 4.392 125.605 121.223 -0.017 0.000 2.388 175 L HA 0.346 4.687 4.340 0.002 0.000 0.267 175 L C -0.563 176.320 176.870 0.021 0.000 0.995 175 L CA -0.615 54.220 54.840 -0.008 0.000 0.864 175 L CB 1.531 43.597 42.059 0.012 0.000 1.216 175 L HN 0.400 nan 8.230 nan 0.000 0.430 176 K N 2.088 122.489 120.400 0.002 0.000 2.253 176 K HA 0.284 4.605 4.320 0.002 0.000 0.277 176 K C -0.517 176.159 176.600 0.126 0.000 1.053 176 K CA -0.364 55.952 56.287 0.050 0.000 0.892 176 K CB 0.370 32.870 32.500 0.001 0.000 1.102 176 K HN 0.298 nan 8.250 nan 0.000 0.469 177 H N 2.079 121.197 119.070 0.081 0.000 2.505 177 H HA 0.497 5.054 4.556 0.001 0.000 0.355 177 H C -1.430 174.044 175.328 0.244 0.000 1.179 177 H CA 0.098 56.226 56.048 0.134 0.000 1.343 177 H CB 0.606 30.412 29.762 0.074 0.000 1.501 177 H HN 0.669 nan 8.280 nan 0.000 0.569 178 W N 3.284 124.202 121.300 -0.638 0.000 3.439 178 W HA 0.346 5.008 4.660 0.003 0.000 0.323 178 W C -1.713 174.568 176.519 -0.396 0.000 1.174 178 W CA -0.382 56.766 57.345 -0.328 0.000 1.224 178 W CB 1.391 30.778 29.460 -0.122 0.000 1.348 178 W HN 0.621 nan 8.180 nan 0.000 0.498 179 E N 4.713 124.351 120.200 -0.936 0.000 2.317 179 E HA 0.426 4.777 4.350 0.002 0.000 0.270 179 E C -2.267 173.641 176.600 -1.153 0.000 0.885 179 E CA -1.896 54.099 56.400 -0.676 0.000 0.760 179 E CB 2.393 31.936 29.700 -0.261 0.000 1.227 179 E HN 0.104 nan 8.360 nan 0.000 0.434 180 P HA 0.000 nan 4.420 nan 0.000 0.216 180 P CA 0.000 62.981 63.100 -0.199 0.000 0.800 180 P CB 0.000 31.788 31.700 0.147 0.000 0.726