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 2ofj_1_B DATA FIRST_RESID 1 DATA SEQUENCE MRSAQVYRWQ IPMDXXXXXX XRRLKTRDGL YVCLREGERE GWGEISPLPG DATA SEQUENCE FSQETWEEAQ SVLLAWVNNW LAGDCELPQM PSVAFGVSCA LAELTDTLPQ DATA SEQUENCE AANYRAAPLC NXXXXXXXXX XXXXPGEKVA KVKVGLYEAV RDGMVVNLLL DATA SEQUENCE EAIPDLHLRL DANRAWTPLK GQQFAKYVNP DYRDRIAFLA EPCKTRDDSR DATA SEQUENCE AFARETGIAI AWDESLREPD FAFVAEEGVR AVVIKPTLTG SLEKVREQVQ DATA SEQUENCE AAHALGLTAV ISSSIESSLG LTQLARIAAW LTPDTIPGLD TLDLMQAQQV DATA SEQUENCE RRWPGSTLPV VEVDALERLL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.270 176.300 -0.049 0.000 1.140 1 M CA 0.000 55.267 55.300 -0.054 0.000 0.988 1 M CB 0.000 32.579 32.600 -0.035 0.000 1.302 2 R N 1.222 121.657 120.500 -0.108 0.000 2.404 2 R HA 0.750 5.054 4.340 -0.060 0.000 0.291 2 R C -0.231 176.079 176.300 0.016 0.000 1.025 2 R CA -0.269 55.772 56.100 -0.100 0.000 0.991 2 R CB 1.701 31.726 30.300 -0.459 0.000 1.053 2 R HN 0.793 nan 8.270 nan 0.000 0.479 3 S N 0.235 116.027 115.700 0.153 0.000 2.638 3 S HA 0.880 5.315 4.470 -0.060 0.000 0.274 3 S C -1.309 173.401 174.600 0.183 0.000 1.157 3 S CA -0.930 57.345 58.200 0.125 0.000 0.826 3 S CB 2.343 65.579 63.200 0.059 0.000 1.139 3 S HN 0.724 nan 8.310 nan 0.000 0.474 4 A N 0.422 123.291 122.820 0.082 0.000 2.606 4 A HA 0.841 5.125 4.320 -0.060 0.000 0.293 4 A C -1.874 175.670 177.584 -0.068 0.000 1.082 4 A CA -0.830 51.210 52.037 0.005 0.000 0.685 4 A CB 1.703 20.732 19.000 0.048 0.000 1.284 4 A HN 0.772 nan 8.150 nan 0.000 0.408 5 Q N -0.522 119.187 119.800 -0.152 0.000 2.379 5 Q HA 0.671 4.975 4.340 -0.060 0.000 0.278 5 Q C -1.341 174.474 176.000 -0.308 0.000 1.068 5 Q CA -0.671 54.983 55.803 -0.249 0.000 0.816 5 Q CB 2.778 31.353 28.738 -0.272 0.000 1.387 5 Q HN 0.583 nan 8.270 nan 0.000 0.413 6 V N 1.982 121.667 119.914 -0.381 0.000 2.588 6 V HA 0.537 4.621 4.120 -0.060 0.000 0.304 6 V C -1.408 174.474 176.094 -0.354 0.000 1.042 6 V CA -0.790 61.372 62.300 -0.230 0.000 0.877 6 V CB 1.074 32.850 31.823 -0.078 0.000 0.996 6 V HN 0.668 nan 8.190 nan 0.000 0.425 7 Y N 3.004 123.423 120.300 0.199 0.000 2.429 7 Y HA 0.716 5.230 4.550 -0.060 0.000 0.342 7 Y C 0.274 176.292 175.900 0.198 0.000 1.004 7 Y CA -0.632 57.627 58.100 0.264 0.000 1.075 7 Y CB 1.884 40.623 38.460 0.465 0.000 1.214 7 Y HN 0.520 nan 8.280 nan 0.000 0.455 8 R N 4.227 124.913 120.500 0.311 0.000 2.637 8 R HA 0.524 4.828 4.340 -0.060 0.000 0.291 8 R C -1.692 174.782 176.300 0.289 0.000 0.963 8 R CA -0.564 55.633 56.100 0.162 0.000 0.901 8 R CB 1.453 31.815 30.300 0.104 0.000 1.160 8 R HN 0.894 nan 8.270 nan 0.000 0.457 9 W N 1.872 123.295 121.300 0.205 0.000 3.066 9 W HA 0.383 5.007 4.660 -0.060 0.000 0.330 9 W C -1.895 174.621 176.519 -0.007 0.000 1.253 9 W CA -0.875 56.519 57.345 0.081 0.000 1.187 9 W CB 1.109 30.544 29.460 -0.042 0.000 1.434 9 W HN 0.421 nan 8.180 nan 0.000 0.572 10 Q N 1.686 121.707 119.800 0.369 0.000 2.263 10 Q HA 0.511 4.816 4.340 -0.060 0.000 0.266 10 Q C -1.125 175.002 176.000 0.212 0.000 1.002 10 Q CA -0.824 55.084 55.803 0.176 0.000 0.790 10 Q CB 3.289 32.059 28.738 0.053 0.000 1.272 10 Q HN 0.418 nan 8.270 nan 0.000 0.435 11 I N 3.599 124.287 120.570 0.198 0.000 2.378 11 I HA 0.359 4.493 4.170 -0.060 0.000 0.291 11 I C -2.286 173.852 176.117 0.034 0.000 0.992 11 I CA -2.357 58.990 61.300 0.079 0.000 1.154 11 I CB 1.653 39.662 38.000 0.015 0.000 1.315 11 I HN 0.258 nan 8.210 nan 0.000 0.448 12 P HA 0.130 nan 4.420 nan 0.000 0.269 12 P C -0.771 176.522 177.300 -0.011 0.000 1.209 12 P CA -0.043 63.058 63.100 0.001 0.000 0.776 12 P CB 0.451 32.152 31.700 0.002 0.000 0.876 13 M N 1.466 121.056 119.600 -0.016 0.000 2.537 13 M HA 0.289 4.733 4.480 -0.060 0.000 0.324 13 M C 0.483 176.770 176.300 -0.021 0.000 1.187 13 M CA -0.786 54.500 55.300 -0.024 0.000 0.993 13 M CB 0.801 33.384 32.600 -0.028 0.000 1.666 13 M HN 0.290 nan 8.290 nan 0.000 0.461 23 R N 0.727 121.224 120.500 -0.006 0.000 2.572 23 R HA -0.236 4.069 4.340 -0.060 0.000 0.187 23 R C -0.249 176.047 176.300 -0.007 0.000 0.912 23 R CA 2.208 58.305 56.100 -0.004 0.000 0.473 23 R CB -0.194 30.103 30.300 -0.004 0.000 0.727 23 R HN 0.299 nan 8.270 nan 0.000 0.296 24 L N 1.291 122.507 121.223 -0.012 0.000 2.301 24 L HA 0.224 4.528 4.340 -0.060 0.000 0.278 24 L C 0.514 177.369 176.870 -0.024 0.000 1.022 24 L CA 0.104 54.931 54.840 -0.021 0.000 0.854 24 L CB 1.363 43.405 42.059 -0.028 0.000 1.226 24 L HN 0.468 nan 8.230 nan 0.000 0.429 25 K N 1.017 121.404 120.400 -0.023 0.000 2.354 25 K HA 0.262 4.547 4.320 -0.060 0.000 0.194 25 K C -0.118 176.468 176.600 -0.022 0.000 1.038 25 K CA 0.245 56.521 56.287 -0.019 0.000 1.052 25 K CB 0.281 32.775 32.500 -0.010 0.000 0.861 25 K HN 0.511 nan 8.250 nan 0.000 0.535 26 T N -0.642 113.889 114.554 -0.039 0.000 2.893 26 T HA 0.463 4.777 4.350 -0.060 0.000 0.291 26 T C -1.048 173.604 174.700 -0.081 0.000 1.028 26 T CA -1.048 61.022 62.100 -0.050 0.000 0.995 26 T CB 2.269 71.097 68.868 -0.066 0.000 1.051 26 T HN -0.010 nan 8.240 nan 0.000 0.470 27 R N 1.849 122.323 120.500 -0.044 0.000 2.198 27 R HA 0.443 4.747 4.340 -0.060 0.000 0.339 27 R C -1.133 175.085 176.300 -0.137 0.000 1.020 27 R CA -0.449 55.621 56.100 -0.050 0.000 0.864 27 R CB -0.040 30.309 30.300 0.082 0.000 1.105 27 R HN 0.642 nan 8.270 nan 0.000 0.463 28 D N 2.399 122.473 120.400 -0.544 0.000 2.175 28 D HA 0.632 5.236 4.640 -0.060 0.000 0.248 28 D C 0.157 175.535 176.300 -1.536 0.000 1.047 28 D CA -0.081 53.175 54.000 -1.240 0.000 0.883 28 D CB 1.970 41.563 40.800 -2.012 0.000 1.180 28 D HN 0.685 nan 8.370 nan 0.000 0.438 29 G N -0.026 107.577 108.800 -1.995 0.000 2.490 29 G HA2 0.568 4.493 3.960 -0.060 0.000 0.308 29 G HA3 0.568 4.493 3.960 -0.060 0.000 0.308 29 G C -1.864 172.099 174.900 -1.562 0.000 1.286 29 G CA -0.707 43.389 45.100 -1.672 0.000 0.825 29 G HN 0.352 nan 8.290 nan 0.000 0.479 30 L N -0.626 120.129 121.223 -0.779 0.000 2.424 30 L HA 0.624 4.928 4.340 -0.060 0.000 0.258 30 L C -1.334 175.651 176.870 0.192 0.000 0.995 30 L CA -0.923 53.760 54.840 -0.262 0.000 0.821 30 L CB 2.503 44.564 42.059 0.003 0.000 1.383 30 L HN 0.648 nan 8.230 nan 0.000 0.410 31 Y N 0.398 121.037 120.300 0.565 0.000 2.509 31 Y HA 0.714 5.228 4.550 -0.060 0.000 0.341 31 Y C -0.283 175.804 175.900 0.312 0.000 1.038 31 Y CA -1.253 57.160 58.100 0.522 0.000 1.089 31 Y CB 2.580 41.475 38.460 0.726 0.000 1.241 31 Y HN 0.242 nan 8.280 nan 0.000 0.468 32 V N 2.040 122.156 119.914 0.337 0.000 2.715 32 V HA 0.569 4.653 4.120 -0.060 0.000 0.310 32 V C -1.317 174.635 176.094 -0.237 0.000 1.054 32 V CA -0.776 61.554 62.300 0.051 0.000 0.928 32 V CB 1.645 33.468 31.823 0.000 0.000 1.007 32 V HN 0.937 nan 8.190 nan 0.000 0.437 33 C N 7.764 126.791 119.300 -0.455 0.000 2.322 33 C HA 0.658 5.083 4.460 -0.060 0.000 0.324 33 C C -0.551 174.167 174.990 -0.453 0.000 1.249 33 C CA -0.840 57.675 59.018 -0.838 0.000 1.453 33 C CB -0.624 26.451 27.740 -1.109 0.000 2.145 33 C HN 0.883 nan 8.230 nan 0.000 0.466 34 L N 5.130 126.105 121.223 -0.413 0.000 2.343 34 L HA 0.699 5.003 4.340 -0.060 0.000 0.275 34 L C -0.007 176.786 176.870 -0.129 0.000 1.056 34 L CA -0.470 54.161 54.840 -0.349 0.000 0.804 34 L CB 1.326 43.001 42.059 -0.641 0.000 1.203 34 L HN 0.612 nan 8.230 nan 0.000 0.440 35 R N 1.840 122.389 120.500 0.082 0.000 2.515 35 R HA 0.355 4.660 4.340 -0.060 0.000 0.291 35 R C -1.389 175.064 176.300 0.256 0.000 1.046 35 R CA -0.392 55.789 56.100 0.136 0.000 0.914 35 R CB 1.626 31.972 30.300 0.077 0.000 1.191 35 R HN 0.672 nan 8.270 nan 0.000 0.435 36 E N 3.549 123.873 120.200 0.206 0.000 2.244 36 E HA 0.448 4.762 4.350 -0.060 0.000 0.260 36 E C 0.043 176.693 176.600 0.084 0.000 0.884 36 E CA -0.012 56.478 56.400 0.150 0.000 0.777 36 E CB 1.218 31.027 29.700 0.181 0.000 1.197 36 E HN 0.842 nan 8.360 nan 0.000 0.416 37 G N 4.723 113.553 108.800 0.049 0.000 2.622 37 G HA2 -0.439 3.485 3.960 -0.060 0.000 0.307 37 G HA3 -0.439 3.485 3.960 -0.060 0.000 0.307 37 G C 0.735 175.663 174.900 0.047 0.000 1.226 37 G CA 0.741 45.863 45.100 0.037 0.000 0.997 37 G HN 0.748 nan 8.290 nan 0.000 0.551 38 E N 1.075 121.301 120.200 0.043 0.000 2.442 38 E HA 0.138 4.452 4.350 -0.060 0.000 0.195 38 E C 1.220 177.853 176.600 0.055 0.000 1.030 38 E CA 0.057 56.484 56.400 0.045 0.000 0.869 38 E CB 0.085 29.806 29.700 0.035 0.000 0.857 38 E HN 0.629 nan 8.360 nan 0.000 0.505 39 R N 1.036 121.573 120.500 0.062 0.000 2.582 39 R HA 0.308 4.613 4.340 -0.060 0.000 0.271 39 R C -0.158 176.190 176.300 0.081 0.000 1.078 39 R CA 0.082 56.222 56.100 0.068 0.000 1.127 39 R CB 0.806 31.149 30.300 0.072 0.000 1.038 39 R HN 0.154 nan 8.270 nan 0.000 0.500 40 E N -0.236 120.013 120.200 0.082 0.000 2.356 40 E HA 0.523 4.837 4.350 -0.060 0.000 0.275 40 E C -1.430 175.223 176.600 0.088 0.000 0.904 40 E CA -0.860 55.592 56.400 0.086 0.000 0.757 40 E CB 2.260 32.048 29.700 0.146 0.000 1.232 40 E HN 0.731 nan 8.360 nan 0.000 0.442 41 G N 2.200 111.011 108.800 0.018 0.000 2.740 41 G HA2 0.528 4.452 3.960 -0.060 0.000 0.296 41 G HA3 0.528 4.452 3.960 -0.060 0.000 0.296 41 G C -2.014 172.848 174.900 -0.063 0.000 1.439 41 G CA -0.615 44.501 45.100 0.027 0.000 1.066 41 G HN 0.320 nan 8.290 nan 0.000 0.527 42 W N 0.518 121.777 121.300 -0.070 0.000 2.719 42 W HA 0.796 5.420 4.660 -0.060 0.000 0.352 42 W C 0.374 176.837 176.519 -0.094 0.000 1.085 42 W CA -0.491 56.813 57.345 -0.068 0.000 1.187 42 W CB 2.900 32.298 29.460 -0.103 0.000 1.417 42 W HN 0.860 nan 8.180 nan 0.000 0.557 43 G N 0.693 109.607 108.800 0.190 0.000 2.742 43 G HA2 0.485 4.409 3.960 -0.060 0.000 0.296 43 G HA3 0.485 4.409 3.960 -0.060 0.000 0.296 43 G C -2.152 172.879 174.900 0.218 0.000 1.436 43 G CA -0.826 44.302 45.100 0.045 0.000 0.928 43 G HN 0.378 nan 8.290 nan 0.000 0.520 44 E N 0.492 120.804 120.200 0.186 0.000 2.183 44 E HA 0.611 4.925 4.350 -0.060 0.000 0.271 44 E C -1.099 175.675 176.600 0.290 0.000 0.919 44 E CA -0.778 55.883 56.400 0.435 0.000 0.781 44 E CB 1.452 31.474 29.700 0.537 0.000 1.140 44 E HN 0.209 nan 8.360 nan 0.000 0.402 45 I N 3.663 124.400 120.570 0.279 0.000 2.464 45 I HA 0.215 4.349 4.170 -0.060 0.000 0.277 45 I C -0.951 175.236 176.117 0.116 0.000 1.040 45 I CA -0.080 61.326 61.300 0.177 0.000 1.153 45 I CB 1.735 39.802 38.000 0.110 0.000 1.274 45 I HN 0.333 nan 8.210 nan 0.000 0.469 46 S N 6.775 122.551 115.700 0.128 0.000 2.293 46 S HA 0.364 4.798 4.470 -0.060 0.000 0.154 46 S C -2.563 172.045 174.600 0.014 0.000 1.602 46 S CA -0.964 57.242 58.200 0.010 0.000 1.260 46 S CB 0.535 63.783 63.200 0.080 0.000 1.270 46 S HN 0.271 nan 8.310 nan 0.000 0.416 47 P HA 0.173 nan 4.420 nan 0.000 0.269 47 P C -0.683 176.612 177.300 -0.010 0.000 1.209 47 P CA -0.568 62.548 63.100 0.027 0.000 0.776 47 P CB 0.613 32.349 31.700 0.060 0.000 0.876 48 L N 5.246 126.476 121.223 0.011 0.000 2.280 48 L HA 0.485 4.789 4.340 -0.060 0.000 0.287 48 L C -2.509 174.419 176.870 0.097 0.000 1.023 48 L CA -2.736 52.102 54.840 -0.002 0.000 0.819 48 L CB 0.932 42.938 42.059 -0.087 0.000 1.212 48 L HN 0.153 nan 8.230 nan 0.000 0.420 49 P HA 0.204 nan 4.420 nan 0.000 0.258 49 P C 0.686 178.106 177.300 0.199 0.000 1.172 49 P CA 1.102 64.260 63.100 0.098 0.000 0.762 49 P CB 0.517 32.246 31.700 0.048 0.000 0.764 50 G N 1.536 110.410 108.800 0.123 0.000 2.194 50 G HA2 -0.309 3.615 3.960 -0.060 0.000 0.236 50 G HA3 -0.309 3.615 3.960 -0.060 0.000 0.236 50 G C 0.453 175.235 174.900 -0.198 0.000 0.987 50 G CA -0.138 44.959 45.100 -0.005 0.000 0.635 50 G HN 0.449 nan 8.290 nan 0.000 0.520 51 F N 0.959 120.886 119.950 -0.039 0.000 2.496 51 F HA 0.429 4.920 4.527 -0.061 0.000 0.274 51 F C 1.544 177.320 175.800 -0.040 0.000 0.924 51 F CA 0.582 58.555 58.000 -0.045 0.000 1.147 51 F CB 0.079 39.048 39.000 -0.051 0.000 0.969 51 F HN 0.055 nan 8.300 nan 0.000 0.749 52 S N 2.408 118.216 115.700 0.179 0.000 2.481 52 S HA 0.092 4.526 4.470 -0.060 0.000 0.276 52 S C 0.704 175.335 174.600 0.050 0.000 1.247 52 S CA -0.504 57.748 58.200 0.087 0.000 1.053 52 S CB 1.197 64.440 63.200 0.071 0.000 0.925 52 S HN 0.149 nan 8.310 nan 0.000 0.491 53 Q N 2.636 122.453 119.800 0.028 0.000 1.968 53 Q HA -0.241 4.063 4.340 -0.060 0.000 0.216 53 Q C 0.978 176.992 176.000 0.024 0.000 1.037 53 Q CA 1.681 57.492 55.803 0.015 0.000 0.889 53 Q CB -0.768 27.975 28.738 0.010 0.000 0.998 53 Q HN 0.860 nan 8.270 nan 0.000 0.417 54 E N 1.775 121.993 120.200 0.031 0.000 2.408 54 E HA 0.117 4.432 4.350 -0.060 0.000 0.259 54 E C 0.014 176.645 176.600 0.052 0.000 1.110 54 E CA 0.308 56.730 56.400 0.036 0.000 0.929 54 E CB 0.440 30.163 29.700 0.038 0.000 0.971 54 E HN 0.336 nan 8.360 nan 0.000 0.438 55 T N -1.258 113.329 114.554 0.056 0.000 2.927 55 T HA 0.123 4.437 4.350 -0.060 0.000 0.281 55 T C 0.624 175.407 174.700 0.138 0.000 0.998 55 T CA -0.694 61.459 62.100 0.089 0.000 1.019 55 T CB 0.729 69.638 68.868 0.069 0.000 1.061 55 T HN 0.679 nan 8.240 nan 0.000 0.518 56 W N 1.765 123.033 121.300 -0.054 0.000 2.318 56 W HA -0.108 4.516 4.660 -0.059 0.000 0.313 56 W C 1.731 178.203 176.519 -0.079 0.000 1.221 56 W CA 1.883 59.175 57.345 -0.088 0.000 1.266 56 W CB -0.733 28.659 29.460 -0.114 0.000 1.150 56 W HN 0.937 nan 8.180 nan 0.000 0.496 57 E N -0.262 119.875 120.200 -0.105 0.000 2.112 57 E HA -0.164 4.150 4.350 -0.060 0.000 0.190 57 E C 1.992 178.513 176.600 -0.132 0.000 0.979 57 E CA 1.523 57.765 56.400 -0.264 0.000 0.814 57 E CB -0.636 28.933 29.700 -0.218 0.000 0.762 57 E HN 0.362 nan 8.360 nan 0.000 0.460 58 E N 0.316 120.486 120.200 -0.050 0.000 2.070 58 E HA -0.274 4.040 4.350 -0.060 0.000 0.197 58 E C 1.954 178.547 176.600 -0.011 0.000 1.004 58 E CA 1.308 57.696 56.400 -0.020 0.000 0.805 58 E CB -0.114 29.591 29.700 0.008 0.000 0.744 58 E HN 0.292 nan 8.360 nan 0.000 0.451 59 A N 0.610 123.435 122.820 0.008 0.000 1.898 59 A HA -0.247 4.037 4.320 -0.060 0.000 0.216 59 A C 2.092 179.678 177.584 0.002 0.000 1.181 59 A CA 1.613 53.666 52.037 0.027 0.000 0.620 59 A CB -0.570 18.475 19.000 0.075 0.000 0.819 59 A HN 0.344 nan 8.150 nan 0.000 0.442 60 Q N 0.040 119.807 119.800 -0.056 0.000 2.030 60 Q HA -0.220 4.084 4.340 -0.060 0.000 0.204 60 Q C 2.342 178.309 176.000 -0.055 0.000 0.986 60 Q CA 2.458 58.206 55.803 -0.093 0.000 0.843 60 Q CB -0.287 28.308 28.738 -0.238 0.000 0.904 60 Q HN 0.673 nan 8.270 nan 0.000 0.420 61 S N -0.753 114.910 115.700 -0.061 0.000 2.370 61 S HA -0.130 4.304 4.470 -0.060 0.000 0.226 61 S C 1.940 176.548 174.600 0.012 0.000 1.033 61 S CA 1.576 59.758 58.200 -0.031 0.000 1.011 61 S CB -0.382 62.795 63.200 -0.039 0.000 0.852 61 S HN 0.338 nan 8.310 nan 0.000 0.457 62 V N 1.557 121.486 119.914 0.026 0.000 2.548 62 V HA -0.028 4.056 4.120 -0.060 0.000 0.249 62 V C 2.409 178.570 176.094 0.112 0.000 1.055 62 V CA 1.562 63.900 62.300 0.064 0.000 1.065 62 V CB -0.660 31.193 31.823 0.049 0.000 0.681 62 V HN 0.550 nan 8.190 nan 0.000 0.462 63 L N -0.326 120.947 121.223 0.084 0.000 2.023 63 L HA -0.040 4.264 4.340 -0.060 0.000 0.205 63 L C 2.186 179.159 176.870 0.172 0.000 1.073 63 L CA 1.795 56.709 54.840 0.124 0.000 0.745 63 L CB -0.513 41.585 42.059 0.066 0.000 0.900 63 L HN 0.163 nan 8.230 nan 0.000 0.435 64 L N -0.113 121.162 121.223 0.087 0.000 2.012 64 L HA -0.232 4.072 4.340 -0.060 0.000 0.210 64 L C 2.716 179.631 176.870 0.076 0.000 1.073 64 L CA 1.427 56.303 54.840 0.060 0.000 0.748 64 L CB -1.017 41.046 42.059 0.007 0.000 0.891 64 L HN 0.426 nan 8.230 nan 0.000 0.431 65 A N -0.855 122.016 122.820 0.085 0.000 1.902 65 A HA -0.277 4.007 4.320 -0.060 0.000 0.217 65 A C 2.019 179.668 177.584 0.109 0.000 1.181 65 A CA 1.632 53.715 52.037 0.077 0.000 0.623 65 A CB -1.053 17.991 19.000 0.073 0.000 0.818 65 A HN 0.662 nan 8.150 nan 0.000 0.443 66 W N 0.420 121.736 121.300 0.027 0.000 2.436 66 W HA -0.094 4.531 4.660 -0.059 0.000 0.284 66 W C 1.778 178.352 176.519 0.091 0.000 1.225 66 W CA 1.707 59.083 57.345 0.051 0.000 1.271 66 W CB -0.139 29.342 29.460 0.035 0.000 1.114 66 W HN 0.085 nan 8.180 nan 0.000 0.559 67 V N 1.771 121.751 119.914 0.111 0.000 2.343 67 V HA -0.368 3.716 4.120 -0.060 0.000 0.247 67 V C 2.330 178.351 176.094 -0.123 0.000 1.051 67 V CA 2.260 64.527 62.300 -0.054 0.000 1.036 67 V CB -1.042 30.845 31.823 0.107 0.000 0.654 67 V HN 0.257 nan 8.190 nan 0.000 0.451 68 N N 0.665 119.315 118.700 -0.083 0.000 2.069 68 N HA -0.167 4.538 4.740 -0.060 0.000 0.191 68 N C 1.682 177.097 175.510 -0.158 0.000 1.031 68 N CA 1.880 54.876 53.050 -0.091 0.000 0.852 68 N CB -0.599 37.854 38.487 -0.056 0.000 1.018 68 N HN 0.633 nan 8.380 nan 0.000 0.423 69 N N -0.405 118.165 118.700 -0.216 0.000 2.094 69 N HA -0.199 4.505 4.740 -0.060 0.000 0.191 69 N C 1.584 176.889 175.510 -0.341 0.000 1.023 69 N CA 1.158 54.054 53.050 -0.257 0.000 0.857 69 N CB -0.220 38.108 38.487 -0.265 0.000 1.013 69 N HN 0.363 nan 8.380 nan 0.000 0.426 70 W N 1.869 122.710 121.300 -0.765 0.000 2.381 70 W HA 0.024 4.648 4.660 -0.059 0.000 0.301 70 W C 1.612 177.910 176.519 -0.367 0.000 1.205 70 W CA 0.828 57.743 57.345 -0.716 0.000 1.285 70 W CB -0.344 28.403 29.460 -1.189 0.000 1.133 70 W HN -0.028 nan 8.180 nan 0.000 0.521 71 L N 0.620 121.682 121.223 -0.268 0.000 2.079 71 L HA -0.207 4.097 4.340 -0.060 0.000 0.210 71 L C 2.455 179.124 176.870 -0.335 0.000 1.081 71 L CA 1.484 56.137 54.840 -0.312 0.000 0.752 71 L CB -1.224 40.761 42.059 -0.124 0.000 0.896 71 L HN 0.113 nan 8.230 nan 0.000 0.433 72 A N -0.879 121.780 122.820 -0.269 0.000 2.251 72 A HA 0.333 4.617 4.320 -0.060 0.000 0.209 72 A C 1.678 179.124 177.584 -0.231 0.000 1.187 72 A CA 0.745 52.656 52.037 -0.211 0.000 0.823 72 A CB -0.231 18.680 19.000 -0.149 0.000 0.846 72 A HN 0.543 nan 8.150 nan 0.000 0.486 73 G N -0.852 107.750 108.800 -0.330 0.000 2.176 73 G HA2 -0.172 3.752 3.960 -0.060 0.000 0.232 73 G HA3 -0.172 3.752 3.960 -0.060 0.000 0.232 73 G C -0.290 174.497 174.900 -0.189 0.000 0.986 73 G CA 0.057 44.981 45.100 -0.293 0.000 0.643 73 G HN 0.463 nan 8.290 nan 0.000 0.522 74 D N -0.281 120.019 120.400 -0.167 0.000 2.389 74 D HA 0.324 4.929 4.640 -0.060 0.000 0.247 74 D C 1.297 177.623 176.300 0.043 0.000 1.128 74 D CA 0.198 54.162 54.000 -0.060 0.000 0.884 74 D CB 1.422 42.185 40.800 -0.061 0.000 1.194 74 D HN 0.159 nan 8.370 nan 0.000 0.441 75 C N 1.453 120.816 119.300 0.106 0.000 2.504 75 C HA -0.003 4.421 4.460 -0.060 0.000 0.279 75 C C 1.316 176.479 174.990 0.287 0.000 1.358 75 C CA -0.186 58.952 59.018 0.200 0.000 1.747 75 C CB -0.388 27.433 27.740 0.135 0.000 2.037 75 C HN 0.611 nan 8.230 nan 0.000 0.503 76 E N 1.486 121.831 120.200 0.242 0.000 2.465 76 E HA 0.104 4.418 4.350 -0.060 0.000 0.260 76 E C -0.770 176.071 176.600 0.402 0.000 0.980 76 E CA 0.178 56.726 56.400 0.246 0.000 0.927 76 E CB 0.350 30.158 29.700 0.181 0.000 0.934 76 E HN 0.478 nan 8.360 nan 0.000 0.459 77 L N 6.366 127.729 121.223 0.233 0.000 2.357 77 L HA 0.412 4.716 4.340 -0.060 0.000 0.273 77 L C -1.939 174.947 176.870 0.026 0.000 1.080 77 L CA -2.285 52.585 54.840 0.051 0.000 0.803 77 L CB 0.916 42.938 42.059 -0.063 0.000 1.174 77 L HN 0.498 nan 8.230 nan 0.000 0.443 78 P HA 0.119 nan 4.420 nan 0.000 0.272 78 P C -0.432 176.857 177.300 -0.019 0.000 1.230 78 P CA -0.368 62.731 63.100 -0.002 0.000 0.788 78 P CB 0.693 32.384 31.700 -0.016 0.000 0.949 79 Q N 0.296 120.103 119.800 0.012 0.000 2.311 79 Q HA 0.067 4.371 4.340 -0.060 0.000 0.203 79 Q C 0.964 176.970 176.000 0.010 0.000 0.954 79 Q CA 0.398 56.209 55.803 0.013 0.000 0.885 79 Q CB -0.120 28.631 28.738 0.023 0.000 0.963 79 Q HN 0.479 nan 8.270 nan 0.000 0.471 80 M N 2.517 122.122 119.600 0.008 0.000 2.408 80 M HA -0.035 4.409 4.480 -0.060 0.000 0.363 80 M C -2.013 174.297 176.300 0.016 0.000 1.636 80 M CA -1.179 54.129 55.300 0.013 0.000 1.029 80 M CB 0.707 33.316 32.600 0.015 0.000 2.068 80 M HN -0.126 nan 8.290 nan 0.000 0.466 81 P HA -0.221 nan 4.420 nan 0.000 0.214 81 P C 1.243 178.590 177.300 0.078 0.000 1.169 81 P CA 2.351 65.474 63.100 0.039 0.000 0.908 81 P CB -0.044 31.670 31.700 0.023 0.000 0.791 82 S N -1.303 114.444 115.700 0.078 0.000 2.368 82 S HA -0.122 4.312 4.470 -0.060 0.000 0.225 82 S C 2.020 176.694 174.600 0.124 0.000 1.030 82 S CA 1.630 59.908 58.200 0.130 0.000 0.999 82 S CB -1.777 61.485 63.200 0.103 0.000 0.844 82 S HN -0.044 nan 8.310 nan 0.000 0.459 83 V N 2.797 122.737 119.914 0.043 0.000 2.307 83 V HA -0.063 4.022 4.120 -0.060 0.000 0.245 83 V C 3.149 179.172 176.094 -0.118 0.000 1.045 83 V CA 1.509 63.785 62.300 -0.039 0.000 1.024 83 V CB -1.611 30.181 31.823 -0.053 0.000 0.651 83 V HN 0.640 nan 8.190 nan 0.000 0.449 84 A N -0.244 122.530 122.820 -0.075 0.000 1.917 84 A HA -0.272 4.012 4.320 -0.060 0.000 0.219 84 A C 2.149 179.710 177.584 -0.039 0.000 1.182 84 A CA 2.278 54.255 52.037 -0.100 0.000 0.633 84 A CB -0.732 18.253 19.000 -0.025 0.000 0.819 84 A HN 0.581 nan 8.150 nan 0.000 0.448 85 F N 0.617 120.522 119.950 -0.075 0.000 2.039 85 F HA 0.030 4.522 4.527 -0.058 0.000 0.294 85 F C 2.408 178.187 175.800 -0.035 0.000 1.130 85 F CA 1.711 59.691 58.000 -0.034 0.000 1.189 85 F CB -0.700 38.300 39.000 0.000 0.000 0.983 85 F HN 0.241 nan 8.300 nan 0.000 0.471 86 G N 0.346 108.946 108.800 -0.334 0.000 2.491 86 G HA2 -0.292 3.633 3.960 -0.060 0.000 0.218 86 G HA3 -0.292 3.633 3.960 -0.060 0.000 0.218 86 G C 1.668 176.365 174.900 -0.339 0.000 1.180 86 G CA 1.422 46.300 45.100 -0.369 0.000 0.774 86 G HN 0.368 nan 8.290 nan 0.000 0.562 87 V N 1.824 121.527 119.914 -0.351 0.000 2.407 87 V HA -0.205 3.879 4.120 -0.060 0.000 0.248 87 V C 3.277 179.131 176.094 -0.399 0.000 1.055 87 V CA 2.427 64.426 62.300 -0.502 0.000 1.049 87 V CB -0.393 30.867 31.823 -0.937 0.000 0.662 87 V HN 0.648 nan 8.190 nan 0.000 0.455 88 S N -1.513 114.003 115.700 -0.308 0.000 2.402 88 S HA -0.200 4.234 4.470 -0.060 0.000 0.229 88 S C 1.973 176.489 174.600 -0.140 0.000 1.021 88 S CA 1.488 59.586 58.200 -0.170 0.000 0.974 88 S CB -0.912 62.242 63.200 -0.077 0.000 0.800 88 S HN 0.573 nan 8.310 nan 0.000 0.484 89 C N 2.084 121.243 119.300 -0.235 0.000 2.489 89 C HA 0.263 4.687 4.460 -0.060 0.000 0.279 89 C C 3.358 178.279 174.990 -0.116 0.000 1.266 89 C CA 0.442 59.349 59.018 -0.185 0.000 1.707 89 C CB -1.656 25.899 27.740 -0.309 0.000 2.059 89 C HN 0.747 nan 8.230 nan 0.000 0.481 90 A N 0.715 123.452 122.820 -0.139 0.000 1.903 90 A HA -0.214 4.070 4.320 -0.060 0.000 0.219 90 A C 2.105 179.630 177.584 -0.098 0.000 1.191 90 A CA 1.911 53.880 52.037 -0.113 0.000 0.638 90 A CB -0.823 18.066 19.000 -0.185 0.000 0.823 90 A HN 0.631 nan 8.150 nan 0.000 0.451 91 L N -1.095 120.066 121.223 -0.104 0.000 2.083 91 L HA -0.208 4.097 4.340 -0.060 0.000 0.209 91 L C 3.079 179.956 176.870 0.013 0.000 1.083 91 L CA 1.084 55.910 54.840 -0.023 0.000 0.752 91 L CB -0.493 41.576 42.059 0.017 0.000 0.899 91 L HN 0.470 nan 8.230 nan 0.000 0.433 92 A N -0.422 122.392 122.820 -0.010 0.000 1.930 92 A HA -0.178 4.106 4.320 -0.060 0.000 0.217 92 A C 2.174 179.734 177.584 -0.040 0.000 1.175 92 A CA 1.321 53.349 52.037 -0.016 0.000 0.627 92 A CB -0.318 18.670 19.000 -0.020 0.000 0.815 92 A HN 0.422 nan 8.150 nan 0.000 0.443 93 E N -0.195 119.986 120.200 -0.032 0.000 2.072 93 E HA -0.123 4.191 4.350 -0.060 0.000 0.191 93 E C 1.920 178.526 176.600 0.009 0.000 0.985 93 E CA 0.822 57.213 56.400 -0.015 0.000 0.801 93 E CB -0.286 29.427 29.700 0.022 0.000 0.750 93 E HN 0.591 nan 8.360 nan 0.000 0.452 94 L N 0.904 122.140 121.223 0.023 0.000 2.051 94 L HA -0.240 4.065 4.340 -0.060 0.000 0.214 94 L C 2.737 179.637 176.870 0.049 0.000 1.076 94 L CA 1.893 56.764 54.840 0.052 0.000 0.758 94 L CB -0.597 41.515 42.059 0.087 0.000 0.890 94 L HN 0.344 nan 8.230 nan 0.000 0.433 95 T N -5.559 109.015 114.554 0.034 0.000 3.081 95 T HA -0.054 4.260 4.350 -0.060 0.000 0.255 95 T C 0.719 175.416 174.700 -0.005 0.000 1.113 95 T CA 0.310 62.426 62.100 0.027 0.000 1.082 95 T CB -0.016 68.872 68.868 0.033 0.000 0.939 95 T HN 0.328 nan 8.240 nan 0.000 0.506 96 D N 1.300 121.684 120.400 -0.027 0.000 2.870 96 D HA -0.148 4.456 4.640 -0.060 0.000 0.228 96 D C 0.920 177.153 176.300 -0.112 0.000 1.147 96 D CA 1.401 55.366 54.000 -0.060 0.000 0.757 96 D CB -1.561 39.217 40.800 -0.036 0.000 1.091 96 D HN 0.761 nan 8.370 nan 0.000 0.429 97 T N -2.903 111.563 114.554 -0.146 0.000 3.037 97 T HA 0.168 4.482 4.350 -0.060 0.000 0.251 97 T C 0.854 175.214 174.700 -0.566 0.000 1.079 97 T CA -0.306 61.652 62.100 -0.236 0.000 1.067 97 T CB 0.571 69.375 68.868 -0.106 0.000 0.948 97 T HN 0.113 nan 8.240 nan 0.000 0.496 98 L N 3.977 124.908 121.223 -0.487 0.000 2.295 98 L HA 0.494 4.799 4.340 -0.060 0.000 0.288 98 L C -2.693 173.931 176.870 -0.411 0.000 1.079 98 L CA -2.539 51.942 54.840 -0.600 0.000 0.830 98 L CB 0.540 42.417 42.059 -0.303 0.000 1.200 98 L HN -0.097 nan 8.230 nan 0.000 0.438 99 P HA 0.128 nan 4.420 nan 0.000 0.272 99 P C 0.042 177.247 177.300 -0.158 0.000 1.230 99 P CA -0.364 62.580 63.100 -0.261 0.000 0.788 99 P CB 0.547 32.103 31.700 -0.240 0.000 0.949 100 Q N 0.470 120.208 119.800 -0.103 0.000 2.224 100 Q HA -0.028 4.276 4.340 -0.060 0.000 0.203 100 Q C 0.688 176.662 176.000 -0.045 0.000 0.970 100 Q CA 0.703 56.469 55.803 -0.062 0.000 0.865 100 Q CB -0.430 28.281 28.738 -0.046 0.000 0.922 100 Q HN 0.579 nan 8.270 nan 0.000 0.445 101 A N 1.081 123.871 122.820 -0.051 0.000 2.565 101 A HA 0.384 4.669 4.320 -0.060 0.000 0.237 101 A C -0.063 177.465 177.584 -0.094 0.000 1.053 101 A CA 0.769 52.781 52.037 -0.041 0.000 0.755 101 A CB 0.120 19.105 19.000 -0.025 0.000 0.980 101 A HN 0.272 nan 8.150 nan 0.000 0.506 102 A N 2.168 124.882 122.820 -0.177 0.000 2.574 102 A HA 0.615 4.899 4.320 -0.060 0.000 0.297 102 A C -0.489 176.733 177.584 -0.603 0.000 1.062 102 A CA -0.554 51.200 52.037 -0.470 0.000 0.686 102 A CB 0.912 19.409 19.000 -0.838 0.000 1.285 102 A HN 0.930 nan 8.150 nan 0.000 0.403 103 N N 1.150 119.547 118.700 -0.505 0.000 2.500 103 N HA 0.443 5.148 4.740 -0.060 0.000 0.236 103 N C -0.710 174.595 175.510 -0.342 0.000 1.022 103 N CA -0.269 52.600 53.050 -0.302 0.000 0.935 103 N CB 0.303 38.733 38.487 -0.095 0.000 1.147 103 N HN 0.620 nan 8.380 nan 0.000 0.512 104 Y N 1.796 122.055 120.300 -0.069 0.000 2.458 104 Y HA 0.174 4.688 4.550 -0.060 0.000 0.256 104 Y C 0.433 176.406 175.900 0.122 0.000 1.159 104 Y CA -0.538 57.508 58.100 -0.091 0.000 1.261 104 Y CB 0.090 38.303 38.460 -0.411 0.000 1.119 104 Y HN 0.341 nan 8.280 nan 0.000 0.524 105 R N 1.219 121.834 120.500 0.193 0.000 2.537 105 R HA 0.555 4.859 4.340 -0.060 0.000 0.280 105 R C -0.172 176.240 176.300 0.186 0.000 1.058 105 R CA -0.003 56.197 56.100 0.167 0.000 1.057 105 R CB 0.466 30.826 30.300 0.099 0.000 0.973 105 R HN 0.062 nan 8.270 nan 0.000 0.438 106 A N 2.056 124.979 122.820 0.173 0.000 2.325 106 A HA 0.650 4.934 4.320 -0.060 0.000 0.333 106 A C -0.391 177.244 177.584 0.085 0.000 1.155 106 A CA -0.835 51.289 52.037 0.144 0.000 0.814 106 A CB 1.521 20.607 19.000 0.143 0.000 1.206 106 A HN 0.855 nan 8.150 nan 0.000 0.482 107 A N 3.432 126.290 122.820 0.063 0.000 2.621 107 A HA 0.634 4.919 4.320 -0.060 0.000 0.329 107 A C -2.576 175.022 177.584 0.025 0.000 1.458 107 A CA -1.528 50.532 52.037 0.037 0.000 1.052 107 A CB -0.605 18.412 19.000 0.028 0.000 1.142 107 A HN 0.533 nan 8.150 nan 0.000 0.523 108 P HA -0.001 nan 4.420 nan 0.000 0.261 108 P C 0.100 177.403 177.300 0.005 0.000 1.173 108 P CA 0.299 63.407 63.100 0.013 0.000 0.760 108 P CB 0.432 32.141 31.700 0.015 0.000 0.783 109 L N 3.255 124.476 121.223 -0.004 0.000 2.464 109 L HA 0.244 4.548 4.340 -0.060 0.000 0.264 109 L C 0.389 177.261 176.870 0.004 0.000 1.199 109 L CA 0.358 55.197 54.840 -0.002 0.000 0.818 109 L CB 0.495 42.546 42.059 -0.013 0.000 1.102 109 L HN 0.525 nan 8.230 nan 0.000 0.473 110 C N 1.255 120.563 119.300 0.013 0.000 3.274 110 C HA 0.678 5.102 4.460 -0.060 0.000 0.371 110 C C -0.990 174.020 174.990 0.033 0.000 2.432 110 C CA -0.656 58.372 59.018 0.017 0.000 1.291 110 C CB 1.968 29.717 27.740 0.015 0.000 2.851 110 C HN 1.046 nan 8.230 nan 0.000 0.456 126 G N 0.308 109.119 108.800 0.019 0.000 2.531 126 G HA2 0.430 4.354 3.960 -0.060 0.000 0.281 126 G HA3 0.430 4.354 3.960 -0.060 0.000 0.281 126 G C -0.500 174.406 174.900 0.011 0.000 1.382 126 G CA -0.451 44.656 45.100 0.013 0.000 1.045 126 G HN 0.194 nan 8.290 nan 0.000 0.533 127 E N -0.058 120.143 120.200 0.002 0.000 3.417 127 E HA -0.140 4.174 4.350 -0.060 0.000 0.279 127 E C -0.346 176.258 176.600 0.007 0.000 0.851 127 E CA 0.921 57.315 56.400 -0.010 0.000 0.980 127 E CB 0.365 30.036 29.700 -0.048 0.000 0.934 127 E HN 0.249 nan 8.360 nan 0.000 0.541 128 K N 2.686 123.110 120.400 0.039 0.000 2.263 128 K HA 0.328 4.612 4.320 -0.060 0.000 0.272 128 K C -1.167 175.477 176.600 0.073 0.000 1.033 128 K CA -0.424 55.895 56.287 0.054 0.000 0.884 128 K CB 0.973 33.510 32.500 0.062 0.000 1.107 128 K HN 0.218 nan 8.250 nan 0.000 0.460 129 V N 2.482 122.421 119.914 0.042 0.000 2.789 129 V HA 0.812 4.896 4.120 -0.060 0.000 0.311 129 V C -0.670 175.436 176.094 0.019 0.000 1.073 129 V CA -0.873 61.448 62.300 0.035 0.000 0.921 129 V CB 1.675 33.506 31.823 0.013 0.000 1.009 129 V HN 0.913 nan 8.190 nan 0.000 0.426 130 A N 3.332 126.155 122.820 0.005 0.000 2.530 130 A HA 0.962 5.246 4.320 -0.060 0.000 0.288 130 A C -1.157 176.415 177.584 -0.019 0.000 1.172 130 A CA -0.722 51.314 52.037 -0.001 0.000 0.733 130 A CB 2.353 21.355 19.000 0.003 0.000 1.320 130 A HN 0.596 nan 8.150 nan 0.000 0.419 131 K N 0.477 120.871 120.400 -0.009 0.000 2.427 131 K HA 0.658 4.942 4.320 -0.060 0.000 0.252 131 K C -2.114 174.490 176.600 0.007 0.000 0.931 131 K CA -0.321 55.958 56.287 -0.013 0.000 0.793 131 K CB 2.064 34.562 32.500 -0.004 0.000 1.211 131 K HN 0.536 nan 8.250 nan 0.000 0.426 132 V N 3.994 123.917 119.914 0.016 0.000 2.623 132 V HA 0.337 4.421 4.120 -0.060 0.000 0.304 132 V C -0.411 175.709 176.094 0.042 0.000 1.054 132 V CA -1.042 61.285 62.300 0.044 0.000 0.882 132 V CB 1.804 33.671 31.823 0.075 0.000 1.002 132 V HN 0.640 nan 8.190 nan 0.000 0.424 133 K N 3.495 123.922 120.400 0.046 0.000 2.349 133 K HA 0.490 4.774 4.320 -0.060 0.000 0.288 133 K C -0.136 176.503 176.600 0.064 0.000 1.058 133 K CA -0.097 56.207 56.287 0.029 0.000 0.953 133 K CB 1.405 33.919 32.500 0.023 0.000 0.997 133 K HN 0.659 nan 8.250 nan 0.000 0.477 134 V N -0.704 119.207 119.914 -0.005 0.000 3.177 134 V HA 0.780 4.864 4.120 -0.060 0.000 0.319 134 V C 0.910 176.928 176.094 -0.126 0.000 1.125 134 V CA 0.044 62.359 62.300 0.025 0.000 1.029 134 V CB 1.201 33.023 31.823 -0.003 0.000 1.119 134 V HN 0.940 nan 8.190 nan 0.000 0.452 135 G N 0.002 108.792 108.800 -0.017 0.000 2.179 135 G HA2 -0.230 3.694 3.960 -0.060 0.000 0.260 135 G HA3 -0.230 3.694 3.960 -0.060 0.000 0.260 135 G C 0.444 175.325 174.900 -0.032 0.000 0.977 135 G CA 0.605 45.592 45.100 -0.188 0.000 0.641 135 G HN 0.993 nan 8.290 nan 0.000 0.533 136 L N -1.545 119.677 121.223 -0.001 0.000 2.162 136 L HA 0.292 4.596 4.340 -0.060 0.000 0.205 136 L C 1.697 178.504 176.870 -0.105 0.000 1.086 136 L CA 0.582 55.349 54.840 -0.122 0.000 0.778 136 L CB -0.318 41.578 42.059 -0.273 0.000 0.928 136 L HN 0.245 nan 8.230 nan 0.000 0.446 137 Y N -0.001 120.359 120.300 0.101 0.000 2.496 137 Y HA 0.287 4.800 4.550 -0.062 0.000 0.325 137 Y C 0.650 176.644 175.900 0.157 0.000 1.271 137 Y CA -1.194 56.971 58.100 0.108 0.000 1.368 137 Y CB 0.383 38.903 38.460 0.099 0.000 1.415 137 Y HN -0.173 nan 8.280 nan 0.000 0.527 138 E N 0.372 120.766 120.200 0.325 0.000 2.529 138 E HA 0.079 4.393 4.350 -0.060 0.000 0.259 138 E C 0.770 177.500 176.600 0.216 0.000 0.966 138 E CA 0.621 57.148 56.400 0.211 0.000 0.937 138 E CB 0.826 30.600 29.700 0.123 0.000 0.923 138 E HN 0.684 nan 8.360 nan 0.000 0.468 139 A N 4.226 127.151 122.820 0.174 0.000 1.958 139 A HA -0.246 4.038 4.320 -0.060 0.000 0.221 139 A C 2.074 179.740 177.584 0.137 0.000 1.178 139 A CA 1.961 54.073 52.037 0.126 0.000 0.642 139 A CB -0.657 18.217 19.000 -0.210 0.000 0.816 139 A HN 0.536 nan 8.150 nan 0.000 0.453 140 V N -0.265 119.651 119.914 0.004 0.000 2.392 140 V HA -0.322 3.762 4.120 -0.060 0.000 0.249 140 V C 2.574 178.458 176.094 -0.350 0.000 1.059 140 V CA 2.395 64.521 62.300 -0.289 0.000 1.051 140 V CB -0.890 30.776 31.823 -0.261 0.000 0.658 140 V HN 0.577 nan 8.190 nan 0.000 0.455 141 R N -0.122 120.288 120.500 -0.149 0.000 2.115 141 R HA -0.095 4.209 4.340 -0.060 0.000 0.226 141 R C 2.034 178.274 176.300 -0.100 0.000 1.100 141 R CA 1.463 57.443 56.100 -0.199 0.000 0.980 141 R CB -0.321 29.789 30.300 -0.317 0.000 0.875 141 R HN 0.537 nan 8.270 nan 0.000 0.445 142 D N -0.250 120.218 120.400 0.114 0.000 2.110 142 D HA -0.055 4.549 4.640 -0.060 0.000 0.202 142 D C 1.965 178.470 176.300 0.341 0.000 0.975 142 D CA 1.484 55.673 54.000 0.314 0.000 0.839 142 D CB -0.574 40.571 40.800 0.574 0.000 0.996 142 D HN 0.314 nan 8.370 nan 0.000 0.464 143 G N 0.686 109.626 108.800 0.233 0.000 2.432 143 G HA2 -0.252 3.672 3.960 -0.060 0.000 0.219 143 G HA3 -0.252 3.672 3.960 -0.060 0.000 0.219 143 G C 1.646 176.485 174.900 -0.102 0.000 1.135 143 G CA 0.614 45.538 45.100 -0.292 0.000 0.767 143 G HN 0.153 nan 8.290 nan 0.000 0.550 144 M N -0.136 119.379 119.600 -0.140 0.000 2.067 144 M HA -0.018 4.427 4.480 -0.060 0.000 0.260 144 M C 2.597 178.870 176.300 -0.045 0.000 1.069 144 M CA 1.159 56.386 55.300 -0.122 0.000 1.117 144 M CB -0.116 32.316 32.600 -0.280 0.000 1.334 144 M HN 0.083 nan 8.290 nan 0.000 0.407 145 V N -0.510 119.382 119.914 -0.036 0.000 2.343 145 V HA -0.241 3.843 4.120 -0.060 0.000 0.247 145 V C 2.219 178.334 176.094 0.036 0.000 1.051 145 V CA 1.611 63.908 62.300 -0.005 0.000 1.036 145 V CB -0.390 31.427 31.823 -0.009 0.000 0.654 145 V HN 0.357 nan 8.190 nan 0.000 0.451 146 V N 0.387 120.351 119.914 0.084 0.000 2.255 146 V HA -0.316 3.768 4.120 -0.060 0.000 0.247 146 V C 2.331 178.462 176.094 0.062 0.000 1.051 146 V CA 2.535 64.898 62.300 0.104 0.000 1.018 146 V CB -0.915 31.029 31.823 0.201 0.000 0.641 146 V HN 0.669 nan 8.190 nan 0.000 0.445 147 N N -0.059 118.673 118.700 0.053 0.000 2.104 147 N HA -0.187 4.517 4.740 -0.060 0.000 0.190 147 N C 1.951 177.507 175.510 0.076 0.000 1.024 147 N CA 1.465 54.574 53.050 0.099 0.000 0.853 147 N CB -0.116 38.429 38.487 0.096 0.000 1.008 147 N HN 0.301 nan 8.380 nan 0.000 0.424 148 L N 2.009 123.254 121.223 0.037 0.000 2.013 148 L HA -0.136 4.168 4.340 -0.060 0.000 0.212 148 L C 2.334 179.191 176.870 -0.021 0.000 1.073 148 L CA 1.361 56.208 54.840 0.012 0.000 0.753 148 L CB -1.132 40.926 42.059 -0.002 0.000 0.890 148 L HN 0.248 nan 8.230 nan 0.000 0.432 149 L N -1.647 119.562 121.223 -0.023 0.000 2.017 149 L HA -0.239 4.065 4.340 -0.060 0.000 0.208 149 L C 2.472 179.277 176.870 -0.108 0.000 1.073 149 L CA 1.113 55.925 54.840 -0.046 0.000 0.745 149 L CB -0.410 41.637 42.059 -0.020 0.000 0.894 149 L HN 0.274 nan 8.230 nan 0.000 0.432 150 L N -0.725 120.412 121.223 -0.143 0.000 2.217 150 L HA -0.167 4.137 4.340 -0.060 0.000 0.211 150 L C 2.525 179.029 176.870 -0.609 0.000 1.107 150 L CA 0.816 55.465 54.840 -0.317 0.000 0.783 150 L CB -0.342 41.563 42.059 -0.257 0.000 0.919 150 L HN 0.334 nan 8.230 nan 0.000 0.442 151 E N 0.477 120.418 120.200 -0.432 0.000 2.046 151 E HA -0.201 4.113 4.350 -0.060 0.000 0.190 151 E C 2.256 178.730 176.600 -0.210 0.000 0.982 151 E CA 1.086 57.274 56.400 -0.354 0.000 0.800 151 E CB 0.052 29.756 29.700 0.007 0.000 0.756 151 E HN 0.438 nan 8.360 nan 0.000 0.449 152 A N 0.722 123.462 122.820 -0.133 0.000 1.930 152 A HA -0.048 4.237 4.320 -0.060 0.000 0.217 152 A C 1.308 178.835 177.584 -0.095 0.000 1.175 152 A CA 0.833 52.819 52.037 -0.085 0.000 0.627 152 A CB -0.103 18.863 19.000 -0.056 0.000 0.815 152 A HN 0.235 nan 8.150 nan 0.000 0.443 153 I N -0.342 120.151 120.570 -0.128 0.000 2.555 153 I HA 0.231 4.366 4.170 -0.060 0.000 0.275 153 I C -2.166 173.860 176.117 -0.152 0.000 1.082 153 I CA -1.674 59.562 61.300 -0.106 0.000 1.167 153 I CB 2.025 39.981 38.000 -0.073 0.000 1.312 153 I HN -0.026 nan 8.210 nan 0.000 0.493 154 P HA -0.141 nan 4.420 nan 0.000 0.229 154 P C 0.466 177.694 177.300 -0.120 0.000 1.150 154 P CA 1.169 64.173 63.100 -0.161 0.000 0.765 154 P CB 0.018 31.664 31.700 -0.090 0.000 0.783 155 D N -2.829 117.525 120.400 -0.076 0.000 2.469 155 D HA 0.051 4.655 4.640 -0.060 0.000 0.213 155 D C 0.500 176.812 176.300 0.021 0.000 1.135 155 D CA -0.375 53.615 54.000 -0.017 0.000 0.834 155 D CB -0.650 40.169 40.800 0.032 0.000 1.009 155 D HN 0.028 nan 8.370 nan 0.000 0.507 156 L N 2.221 123.413 121.223 -0.052 0.000 2.514 156 L HA 0.132 4.437 4.340 -0.060 0.000 0.280 156 L C -0.314 176.495 176.870 -0.101 0.000 1.223 156 L CA 0.468 55.293 54.840 -0.025 0.000 0.864 156 L CB 0.127 42.146 42.059 -0.068 0.000 1.118 156 L HN 0.086 nan 8.230 nan 0.000 0.494 157 H N 5.911 124.955 119.070 -0.042 0.000 2.495 157 H HA 0.442 4.962 4.556 -0.059 0.000 0.348 157 H C -0.888 174.399 175.328 -0.068 0.000 1.113 157 H CA -0.843 55.177 56.048 -0.047 0.000 1.195 157 H CB 1.810 31.548 29.762 -0.040 0.000 1.521 157 H HN 0.500 nan 8.280 nan 0.000 0.509 158 L N 3.096 124.316 121.223 -0.004 0.000 2.346 158 L HA 0.459 4.764 4.340 -0.060 0.000 0.276 158 L C -0.035 176.727 176.870 -0.179 0.000 1.006 158 L CA -0.704 54.103 54.840 -0.056 0.000 0.817 158 L CB 1.843 43.891 42.059 -0.017 0.000 1.272 158 L HN 0.432 nan 8.230 nan 0.000 0.421 159 R N 4.032 124.382 120.500 -0.250 0.000 2.295 159 R HA 0.651 4.955 4.340 -0.060 0.000 0.324 159 R C -1.287 174.900 176.300 -0.188 0.000 0.968 159 R CA -0.553 55.253 56.100 -0.489 0.000 0.837 159 R CB 1.411 31.398 30.300 -0.523 0.000 1.133 159 R HN 0.446 nan 8.270 nan 0.000 0.450 160 L N 1.937 123.095 121.223 -0.108 0.000 2.329 160 L HA 0.435 4.739 4.340 -0.060 0.000 0.279 160 L C -0.502 176.386 176.870 0.031 0.000 1.014 160 L CA -0.863 53.980 54.840 0.005 0.000 0.814 160 L CB 1.814 43.904 42.059 0.051 0.000 1.257 160 L HN 0.418 nan 8.230 nan 0.000 0.424 161 D N 1.362 121.754 120.400 -0.014 0.000 2.440 161 D HA 0.495 5.099 4.640 -0.060 0.000 0.239 161 D C 0.282 176.477 176.300 -0.174 0.000 1.084 161 D CA -0.196 53.777 54.000 -0.045 0.000 0.843 161 D CB 2.243 43.041 40.800 -0.003 0.000 1.097 161 D HN 0.602 nan 8.370 nan 0.000 0.531 162 A N 3.546 126.188 122.820 -0.295 0.000 2.014 162 A HA 0.065 4.349 4.320 -0.060 0.000 0.210 162 A C 0.904 178.247 177.584 -0.401 0.000 1.188 162 A CA 0.095 51.805 52.037 -0.545 0.000 0.731 162 A CB -0.083 18.369 19.000 -0.913 0.000 0.858 162 A HN 0.725 nan 8.150 nan 0.000 0.464 163 N N -0.121 118.434 118.700 -0.242 0.000 2.735 163 N HA -0.194 4.510 4.740 -0.060 0.000 0.248 163 N C -0.705 174.687 175.510 -0.196 0.000 1.083 163 N CA 1.096 54.050 53.050 -0.159 0.000 0.703 163 N CB -1.245 37.184 38.487 -0.097 0.000 1.005 163 N HN 0.718 nan 8.380 nan 0.000 0.550 164 R N -2.963 117.399 120.500 -0.230 0.000 3.336 164 R HA -0.235 4.069 4.340 -0.060 0.000 0.260 164 R C 0.926 177.087 176.300 -0.232 0.000 1.032 164 R CA 0.800 56.783 56.100 -0.195 0.000 0.693 164 R CB -2.116 28.119 30.300 -0.109 0.000 1.134 164 R HN 0.498 nan 8.270 nan 0.000 0.433 165 A N -0.615 121.946 122.820 -0.431 0.000 2.195 165 A HA 0.069 4.353 4.320 -0.060 0.000 0.210 165 A C 0.139 177.632 177.584 -0.152 0.000 1.165 165 A CA 0.413 52.218 52.037 -0.386 0.000 0.806 165 A CB 0.261 18.912 19.000 -0.581 0.000 0.847 165 A HN 0.394 nan 8.150 nan 0.000 0.482 166 W N 0.633 121.895 121.300 -0.062 0.000 2.632 166 W HA 0.462 5.106 4.660 -0.026 0.000 0.328 166 W C 0.281 176.795 176.519 -0.009 0.000 1.044 166 W CA -0.994 56.330 57.345 -0.034 0.000 1.225 166 W CB 0.525 29.949 29.460 -0.060 0.000 1.396 166 W HN 0.150 nan 8.180 nan 0.000 0.499 167 T N -0.415 114.292 114.554 0.256 0.000 2.813 167 T HA 0.157 4.471 4.350 -0.060 0.000 0.297 167 T C -1.553 173.253 174.700 0.176 0.000 1.036 167 T CA -1.024 61.173 62.100 0.163 0.000 1.044 167 T CB 1.276 70.212 68.868 0.115 0.000 0.993 167 T HN 0.077 nan 8.240 nan 0.000 0.535 168 P HA -0.058 nan 4.420 nan 0.000 0.217 168 P C 1.609 178.988 177.300 0.131 0.000 1.148 168 P CA 0.394 63.591 63.100 0.162 0.000 0.828 168 P CB -0.064 31.715 31.700 0.130 0.000 0.783 169 L N -0.424 120.851 121.223 0.088 0.000 2.056 169 L HA -0.123 4.182 4.340 -0.060 0.000 0.207 169 L C 2.257 179.134 176.870 0.011 0.000 1.078 169 L CA 1.937 56.807 54.840 0.050 0.000 0.749 169 L CB -0.758 41.327 42.059 0.043 0.000 0.901 169 L HN -0.208 nan 8.230 nan 0.000 0.433 170 K N -0.685 119.710 120.400 -0.009 0.000 2.057 170 K HA -0.092 4.192 4.320 -0.060 0.000 0.207 170 K C 1.976 178.311 176.600 -0.441 0.000 1.049 170 K CA 1.250 57.424 56.287 -0.188 0.000 0.931 170 K CB -0.700 31.725 32.500 -0.124 0.000 0.714 170 K HN 0.530 nan 8.250 nan 0.000 0.440 171 G N 1.440 110.128 108.800 -0.188 0.000 2.440 171 G HA2 -0.327 3.597 3.960 -0.060 0.000 0.218 171 G HA3 -0.327 3.597 3.960 -0.060 0.000 0.218 171 G C 1.437 176.461 174.900 0.206 0.000 1.154 171 G CA 0.849 45.946 45.100 -0.006 0.000 0.767 171 G HN 0.407 nan 8.290 nan 0.000 0.552 172 Q N -0.167 119.716 119.800 0.138 0.000 2.050 172 Q HA -0.161 4.144 4.340 -0.060 0.000 0.202 172 Q C 2.599 178.602 176.000 0.004 0.000 0.980 172 Q CA 1.601 57.445 55.803 0.069 0.000 0.840 172 Q CB -0.244 28.517 28.738 0.039 0.000 0.898 172 Q HN 0.613 nan 8.270 nan 0.000 0.424 173 Q N -0.446 119.341 119.800 -0.022 0.000 2.181 173 Q HA -0.191 4.114 4.340 -0.060 0.000 0.205 173 Q C 1.844 177.883 176.000 0.064 0.000 0.980 173 Q CA 1.762 57.564 55.803 -0.001 0.000 0.862 173 Q CB -0.244 28.494 28.738 0.001 0.000 0.905 173 Q HN 0.478 nan 8.270 nan 0.000 0.429 174 F N 0.514 120.346 119.950 -0.196 0.000 2.128 174 F HA -0.048 4.434 4.527 -0.074 0.000 0.295 174 F C 2.052 177.885 175.800 0.055 0.000 1.100 174 F CA 1.251 59.168 58.000 -0.139 0.000 1.260 174 F CB -0.347 38.301 39.000 -0.586 0.000 1.009 174 F HN -0.040 nan 8.300 nan 0.000 0.476 175 A N 0.482 123.227 122.820 -0.125 0.000 2.070 175 A HA -0.189 4.095 4.320 -0.060 0.000 0.220 175 A C 2.206 179.634 177.584 -0.259 0.000 1.159 175 A CA 1.502 53.399 52.037 -0.234 0.000 0.656 175 A CB -0.940 18.048 19.000 -0.020 0.000 0.800 175 A HN 0.549 nan 8.150 nan 0.000 0.453 176 K N -1.307 118.946 120.400 -0.244 0.000 2.127 176 K HA -0.218 4.067 4.320 -0.060 0.000 0.208 176 K C 1.164 177.431 176.600 -0.555 0.000 1.047 176 K CA 2.073 58.120 56.287 -0.400 0.000 0.927 176 K CB -0.333 31.870 32.500 -0.496 0.000 0.716 176 K HN 0.623 nan 8.250 nan 0.000 0.450 177 Y N -0.574 119.582 120.300 -0.241 0.000 2.482 177 Y HA 0.139 4.664 4.550 -0.042 0.000 0.270 177 Y C 0.019 175.797 175.900 -0.202 0.000 1.152 177 Y CA -0.431 57.547 58.100 -0.203 0.000 1.292 177 Y CB 0.815 39.158 38.460 -0.196 0.000 1.070 177 Y HN -0.228 nan 8.280 nan 0.000 0.528 178 V N 1.587 121.402 119.914 -0.165 0.000 2.383 178 V HA 0.099 4.183 4.120 -0.060 0.000 0.275 178 V C 0.086 176.108 176.094 -0.120 0.000 1.036 178 V CA -1.366 60.864 62.300 -0.116 0.000 0.889 178 V CB 0.962 32.693 31.823 -0.153 0.000 0.985 178 V HN 0.208 nan 8.190 nan 0.000 0.459 179 N N 6.943 125.568 118.700 -0.124 0.000 2.414 179 N HA 0.053 4.758 4.740 -0.060 0.000 0.268 179 N C -1.546 173.825 175.510 -0.232 0.000 1.286 179 N CA -1.288 51.594 53.050 -0.281 0.000 0.896 179 N CB 1.565 39.651 38.487 -0.668 0.000 1.093 179 N HN 0.306 nan 8.380 nan 0.000 0.480 180 P HA -0.143 nan 4.420 nan 0.000 0.218 180 P C 0.286 177.515 177.300 -0.118 0.000 1.146 180 P CA 1.244 64.266 63.100 -0.130 0.000 0.820 180 P CB 0.312 31.939 31.700 -0.123 0.000 0.778 181 D N -2.810 117.468 120.400 -0.203 0.000 2.323 181 D HA -0.063 4.541 4.640 -0.060 0.000 0.209 181 D C 1.153 177.439 176.300 -0.022 0.000 0.973 181 D CA 0.893 54.803 54.000 -0.151 0.000 0.874 181 D CB -0.236 40.438 40.800 -0.208 0.000 0.930 181 D HN 0.277 nan 8.370 nan 0.000 0.521 182 Y N 0.558 120.831 120.300 -0.045 0.000 2.478 182 Y HA 0.224 4.740 4.550 -0.057 0.000 0.261 182 Y C 2.113 177.984 175.900 -0.047 0.000 1.127 182 Y CA -0.409 57.659 58.100 -0.053 0.000 1.288 182 Y CB -0.227 38.202 38.460 -0.051 0.000 1.084 182 Y HN -0.132 nan 8.280 nan 0.000 0.530 183 R N 0.799 121.357 120.500 0.097 0.000 2.120 183 R HA -0.146 4.158 4.340 -0.060 0.000 0.234 183 R C 1.673 178.011 176.300 0.063 0.000 1.123 183 R CA 1.552 57.694 56.100 0.070 0.000 0.975 183 R CB -0.385 29.933 30.300 0.030 0.000 0.866 183 R HN 0.442 nan 8.270 nan 0.000 0.446 184 D N 0.291 120.721 120.400 0.050 0.000 2.351 184 D HA -0.188 4.416 4.640 -0.060 0.000 0.216 184 D C 1.230 177.553 176.300 0.037 0.000 0.968 184 D CA 0.922 54.953 54.000 0.051 0.000 0.899 184 D CB -0.178 40.651 40.800 0.048 0.000 0.907 184 D HN 0.201 nan 8.370 nan 0.000 0.514 185 R N -0.167 120.312 120.500 -0.036 0.000 2.317 185 R HA 0.285 4.589 4.340 -0.060 0.000 0.208 185 R C 0.507 176.761 176.300 -0.077 0.000 0.914 185 R CA -0.198 55.776 56.100 -0.210 0.000 1.060 185 R CB 0.374 30.434 30.300 -0.401 0.000 1.015 185 R HN 0.218 nan 8.270 nan 0.000 0.498 186 I N 1.484 122.066 120.570 0.020 0.000 2.329 186 I HA 0.005 4.139 4.170 -0.060 0.000 0.295 186 I C 1.400 177.549 176.117 0.052 0.000 1.109 186 I CA -0.229 61.098 61.300 0.045 0.000 1.297 186 I CB 1.365 39.436 38.000 0.118 0.000 1.433 186 I HN 0.139 nan 8.210 nan 0.000 0.509 187 A N 7.818 130.631 122.820 -0.012 0.000 1.902 187 A HA -0.038 4.246 4.320 -0.060 0.000 0.217 187 A C 0.572 178.204 177.584 0.081 0.000 1.181 187 A CA 1.428 53.471 52.037 0.011 0.000 0.623 187 A CB -0.148 18.792 19.000 -0.100 0.000 0.818 187 A HN 0.709 nan 8.150 nan 0.000 0.443 188 F N -4.795 115.201 119.950 0.075 0.000 2.703 188 F HA 0.627 5.116 4.527 -0.063 0.000 0.308 188 F C -1.333 174.497 175.800 0.050 0.000 1.126 188 F CA -1.513 56.516 58.000 0.047 0.000 0.959 188 F CB 0.878 39.879 39.000 0.001 0.000 1.297 188 F HN -0.063 nan 8.300 nan 0.000 0.441 189 L N 2.955 124.360 121.223 0.303 0.000 2.280 189 L HA 0.860 5.164 4.340 -0.060 0.000 0.287 189 L C -0.297 176.638 176.870 0.108 0.000 1.023 189 L CA -0.802 54.152 54.840 0.190 0.000 0.819 189 L CB 1.278 43.440 42.059 0.172 0.000 1.212 189 L HN 1.046 nan 8.230 nan 0.000 0.420 190 A N 4.332 127.211 122.820 0.097 0.000 2.309 190 A HA 0.360 4.644 4.320 -0.060 0.000 0.290 190 A C 0.270 177.784 177.584 -0.117 0.000 1.206 190 A CA -0.236 51.788 52.037 -0.021 0.000 0.850 190 A CB 0.162 19.178 19.000 0.028 0.000 1.118 190 A HN 0.803 nan 8.150 nan 0.000 0.523 191 E N 1.595 121.738 120.200 -0.095 0.000 2.230 191 E HA -0.176 4.138 4.350 -0.060 0.000 0.206 191 E C -1.849 174.626 176.600 -0.208 0.000 1.309 191 E CA 0.846 57.219 56.400 -0.046 0.000 0.697 191 E CB -1.328 28.358 29.700 -0.022 0.000 1.146 191 E HN 0.632 nan 8.360 nan 0.000 0.363 192 P HA -0.160 nan 4.420 nan 0.000 0.215 192 P C 0.838 177.971 177.300 -0.279 0.000 1.157 192 P CA 1.244 64.065 63.100 -0.466 0.000 0.874 192 P CB 0.276 31.529 31.700 -0.744 0.000 0.790 193 C N -1.297 117.942 119.300 -0.101 0.000 2.710 193 C HA 0.372 4.797 4.460 -0.060 0.000 0.367 193 C C 2.011 177.007 174.990 0.009 0.000 1.315 193 C CA -0.706 58.322 59.018 0.016 0.000 1.764 193 C CB 1.720 29.515 27.740 0.092 0.000 2.182 193 C HN 0.098 nan 8.230 nan 0.000 0.491 194 K N 0.659 121.078 120.400 0.031 0.000 2.155 194 K HA 0.001 4.285 4.320 -0.060 0.000 0.203 194 K C 0.897 177.503 176.600 0.010 0.000 1.052 194 K CA 1.076 57.367 56.287 0.007 0.000 0.948 194 K CB -0.565 31.945 32.500 0.016 0.000 0.728 194 K HN 0.924 nan 8.250 nan 0.000 0.448 195 T N -2.424 112.152 114.554 0.037 0.000 2.908 195 T HA 0.416 4.730 4.350 -0.060 0.000 0.290 195 T C 0.942 175.687 174.700 0.074 0.000 1.034 195 T CA -0.944 61.174 62.100 0.030 0.000 1.010 195 T CB 2.598 71.482 68.868 0.026 0.000 1.068 195 T HN -0.128 nan 8.240 nan 0.000 0.481 196 R N 0.493 121.009 120.500 0.027 0.000 2.092 196 R HA -0.057 4.247 4.340 -0.060 0.000 0.231 196 R C 1.485 177.905 176.300 0.200 0.000 1.119 196 R CA 1.216 57.360 56.100 0.073 0.000 0.970 196 R CB -0.383 29.767 30.300 -0.251 0.000 0.864 196 R HN 0.706 nan 8.270 nan 0.000 0.440 197 D N 0.961 121.425 120.400 0.107 0.000 2.123 197 D HA -0.146 4.458 4.640 -0.060 0.000 0.196 197 D C 1.366 177.756 176.300 0.151 0.000 0.992 197 D CA 1.287 55.357 54.000 0.117 0.000 0.833 197 D CB -0.111 40.729 40.800 0.067 0.000 0.954 197 D HN 0.106 nan 8.370 nan 0.000 0.455 198 D N -0.327 120.159 120.400 0.144 0.000 2.117 198 D HA -0.062 4.543 4.640 -0.060 0.000 0.198 198 D C 2.184 178.618 176.300 0.223 0.000 0.982 198 D CA 0.651 54.750 54.000 0.165 0.000 0.828 198 D CB -0.301 40.581 40.800 0.138 0.000 0.967 198 D HN 0.011 nan 8.370 nan 0.000 0.464 199 S N 0.287 116.126 115.700 0.231 0.000 2.359 199 S HA -0.146 4.288 4.470 -0.060 0.000 0.224 199 S C 1.916 176.687 174.600 0.284 0.000 1.035 199 S CA 0.896 59.239 58.200 0.238 0.000 1.018 199 S CB -0.032 63.348 63.200 0.300 0.000 0.876 199 S HN 0.251 nan 8.310 nan 0.000 0.448 200 R N 0.853 121.534 120.500 0.302 0.000 2.081 200 R HA -0.040 4.265 4.340 -0.060 0.000 0.235 200 R C 2.570 178.991 176.300 0.202 0.000 1.131 200 R CA 1.279 57.522 56.100 0.240 0.000 0.960 200 R CB -0.467 29.981 30.300 0.245 0.000 0.856 200 R HN 0.418 nan 8.270 nan 0.000 0.436 201 A N 0.712 123.654 122.820 0.202 0.000 1.898 201 A HA -0.186 4.098 4.320 -0.060 0.000 0.216 201 A C 1.950 179.646 177.584 0.188 0.000 1.181 201 A CA 1.032 53.166 52.037 0.162 0.000 0.620 201 A CB -0.668 18.418 19.000 0.143 0.000 0.819 201 A HN 0.398 nan 8.150 nan 0.000 0.442 202 F N 1.237 121.246 119.950 0.098 0.000 2.065 202 F HA -0.204 4.303 4.527 -0.034 0.000 0.298 202 F C 2.507 178.362 175.800 0.091 0.000 1.112 202 F CA 1.713 59.777 58.000 0.106 0.000 1.212 202 F CB -0.415 38.673 39.000 0.146 0.000 0.975 202 F HN 0.262 nan 8.300 nan 0.000 0.476 203 A N 0.736 123.750 122.820 0.323 0.000 1.917 203 A HA -0.244 4.040 4.320 -0.060 0.000 0.219 203 A C 2.347 179.934 177.584 0.005 0.000 1.182 203 A CA 2.011 54.129 52.037 0.135 0.000 0.633 203 A CB -0.840 18.250 19.000 0.151 0.000 0.819 203 A HN 0.518 nan 8.150 nan 0.000 0.448 204 R N -0.836 119.683 120.500 0.031 0.000 2.066 204 R HA -0.089 4.215 4.340 -0.060 0.000 0.232 204 R C 2.126 178.403 176.300 -0.038 0.000 1.131 204 R CA 1.362 57.467 56.100 0.009 0.000 0.955 204 R CB -0.282 30.039 30.300 0.034 0.000 0.851 204 R HN 0.536 nan 8.270 nan 0.000 0.432 205 E N -0.242 119.920 120.200 -0.064 0.000 2.106 205 E HA -0.110 4.204 4.350 -0.060 0.000 0.192 205 E C 1.875 178.383 176.600 -0.153 0.000 0.984 205 E CA 1.821 58.166 56.400 -0.092 0.000 0.806 205 E CB -0.052 29.599 29.700 -0.082 0.000 0.750 205 E HN 0.454 nan 8.360 nan 0.000 0.458 206 T N -3.443 110.954 114.554 -0.261 0.000 3.040 206 T HA 0.278 4.592 4.350 -0.060 0.000 0.250 206 T C 1.550 176.141 174.700 -0.181 0.000 1.058 206 T CA 0.645 62.565 62.100 -0.299 0.000 0.988 206 T CB 0.408 68.909 68.868 -0.612 0.000 0.993 206 T HN 0.206 nan 8.240 nan 0.000 0.519 207 G N 1.714 110.440 108.800 -0.122 0.000 2.200 207 G HA2 -0.258 3.666 3.960 -0.060 0.000 0.267 207 G HA3 -0.258 3.666 3.960 -0.060 0.000 0.267 207 G C 0.056 174.947 174.900 -0.015 0.000 0.993 207 G CA 0.468 45.537 45.100 -0.052 0.000 0.701 207 G HN 0.680 nan 8.290 nan 0.000 0.524 208 I N 1.475 122.028 120.570 -0.028 0.000 2.325 208 I HA 0.503 4.637 4.170 -0.060 0.000 0.291 208 I C 1.082 177.303 176.117 0.174 0.000 1.019 208 I CA -0.361 61.002 61.300 0.105 0.000 1.302 208 I CB 1.366 39.494 38.000 0.213 0.000 1.401 208 I HN 0.275 nan 8.210 nan 0.000 0.485 209 A N 8.154 131.067 122.820 0.156 0.000 2.511 209 A HA 0.429 4.713 4.320 -0.060 0.000 0.242 209 A C -0.043 177.641 177.584 0.166 0.000 1.069 209 A CA -0.047 52.074 52.037 0.139 0.000 0.763 209 A CB -0.036 19.047 19.000 0.138 0.000 1.001 209 A HN 0.746 nan 8.150 nan 0.000 0.498 210 I N -0.793 119.807 120.570 0.050 0.000 2.750 210 I HA 0.874 5.009 4.170 -0.060 0.000 0.308 210 I C 0.097 176.062 176.117 -0.253 0.000 1.016 210 I CA -1.003 60.250 61.300 -0.078 0.000 1.098 210 I CB 2.215 40.085 38.000 -0.217 0.000 1.279 210 I HN 0.622 nan 8.210 nan 0.000 0.454 211 A N 3.107 125.730 122.820 -0.328 0.000 2.380 211 A HA 0.715 4.999 4.320 -0.060 0.000 0.315 211 A C -1.667 175.621 177.584 -0.493 0.000 1.101 211 A CA -0.646 51.104 52.037 -0.479 0.000 0.771 211 A CB 0.724 19.351 19.000 -0.621 0.000 1.287 211 A HN 0.835 nan 8.150 nan 0.000 0.436 212 W N 0.418 121.633 121.300 -0.143 0.000 2.449 212 W HA 0.525 5.149 4.660 -0.060 0.000 0.331 212 W C 0.401 176.775 176.519 -0.241 0.000 1.119 212 W CA -0.163 57.081 57.345 -0.168 0.000 1.240 212 W CB 1.437 30.797 29.460 -0.166 0.000 1.251 212 W HN 0.920 nan 8.180 nan 0.000 0.576 213 D N -0.280 120.152 120.400 0.053 0.000 2.797 213 D HA -0.138 4.466 4.640 -0.060 0.000 0.151 213 D C 1.881 178.124 176.300 -0.096 0.000 1.472 213 D CA 0.337 54.301 54.000 -0.060 0.000 1.553 213 D CB -0.184 40.591 40.800 -0.041 0.000 1.590 213 D HN 0.398 nan 8.370 nan 0.000 0.217 214 E N 1.053 121.219 120.200 -0.058 0.000 2.209 214 E HA -0.095 4.219 4.350 -0.060 0.000 0.196 214 E C 1.964 178.481 176.600 -0.139 0.000 0.993 214 E CA 0.800 57.152 56.400 -0.079 0.000 0.819 214 E CB -0.417 29.244 29.700 -0.065 0.000 0.745 214 E HN 0.105 nan 8.360 nan 0.000 0.477 215 S N 1.098 116.699 115.700 -0.164 0.000 2.365 215 S HA -0.146 4.288 4.470 -0.060 0.000 0.225 215 S C 1.899 176.238 174.600 -0.436 0.000 1.039 215 S CA 1.098 59.137 58.200 -0.268 0.000 1.033 215 S CB -0.250 62.732 63.200 -0.364 0.000 0.887 215 S HN 0.124 nan 8.310 nan 0.000 0.447 216 L N 0.991 121.805 121.223 -0.682 0.000 2.265 216 L HA -0.014 4.290 4.340 -0.060 0.000 0.215 216 L C 2.055 178.714 176.870 -0.352 0.000 1.117 216 L CA 1.510 55.834 54.840 -0.860 0.000 0.782 216 L CB -0.320 41.328 42.059 -0.685 0.000 0.914 216 L HN 0.176 nan 8.230 nan 0.000 0.441 217 R N -1.025 119.343 120.500 -0.220 0.000 2.393 217 R HA 0.195 4.499 4.340 -0.060 0.000 0.244 217 R C 0.031 176.283 176.300 -0.080 0.000 0.920 217 R CA -0.080 55.952 56.100 -0.113 0.000 1.076 217 R CB 0.319 30.568 30.300 -0.085 0.000 1.119 217 R HN 0.370 nan 8.270 nan 0.000 0.524 218 E N 1.570 121.718 120.200 -0.088 0.000 2.250 218 E HA 0.262 4.576 4.350 -0.060 0.000 0.269 218 E C -2.399 174.188 176.600 -0.021 0.000 1.018 218 E CA -2.212 54.155 56.400 -0.056 0.000 0.873 218 E CB 1.199 30.857 29.700 -0.069 0.000 1.134 218 E HN -0.106 nan 8.360 nan 0.000 0.403 219 P HA 0.124 nan 4.420 nan 0.000 0.278 219 P C -1.091 176.211 177.300 0.003 0.000 1.238 219 P CA -0.171 62.929 63.100 -0.000 0.000 0.794 219 P CB 0.420 32.115 31.700 -0.008 0.000 0.955 220 D N -0.576 119.834 120.400 0.016 0.000 2.716 220 D HA -0.220 4.384 4.640 -0.060 0.000 0.239 220 D C -0.538 175.749 176.300 -0.022 0.000 1.125 220 D CA 0.712 54.708 54.000 -0.006 0.000 0.681 220 D CB -1.955 38.827 40.800 -0.031 0.000 1.070 220 D HN 0.375 nan 8.370 nan 0.000 0.432 221 F N 0.933 120.802 119.950 -0.135 0.000 2.427 221 F HA 0.459 4.949 4.527 -0.062 0.000 0.352 221 F C 0.173 175.861 175.800 -0.186 0.000 1.100 221 F CA -0.485 57.383 58.000 -0.220 0.000 1.191 221 F CB 0.788 39.615 39.000 -0.288 0.000 1.128 221 F HN 0.089 nan 8.300 nan 0.000 0.533 222 A N 6.414 128.590 122.820 -1.072 0.000 2.318 222 A HA 0.554 4.838 4.320 -0.060 0.000 0.324 222 A C -1.344 175.590 177.584 -1.084 0.000 1.170 222 A CA -0.596 51.005 52.037 -0.727 0.000 0.810 222 A CB 0.139 18.907 19.000 -0.386 0.000 1.198 222 A HN 0.695 nan 8.150 nan 0.000 0.484 223 F N 2.612 122.325 119.950 -0.395 0.000 2.487 223 F HA 0.377 4.868 4.527 -0.059 0.000 0.364 223 F C 0.708 176.444 175.800 -0.107 0.000 1.126 223 F CA 0.560 58.491 58.000 -0.114 0.000 1.135 223 F CB 0.752 39.803 39.000 0.085 0.000 1.127 223 F HN 0.444 nan 8.300 nan 0.000 0.559 224 V N 0.683 120.603 119.914 0.010 0.000 2.925 224 V HA 0.878 4.962 4.120 -0.060 0.000 0.311 224 V C -0.240 175.909 176.094 0.091 0.000 1.104 224 V CA -1.598 60.715 62.300 0.021 0.000 0.954 224 V CB 1.236 33.019 31.823 -0.067 0.000 1.022 224 V HN 0.755 nan 8.190 nan 0.000 0.427 225 A N 2.714 125.585 122.820 0.085 0.000 2.491 225 A HA 0.595 4.879 4.320 -0.060 0.000 0.261 225 A C 0.149 177.790 177.584 0.095 0.000 1.101 225 A CA 0.171 52.265 52.037 0.094 0.000 0.772 225 A CB -0.414 18.628 19.000 0.071 0.000 1.043 225 A HN 0.981 nan 8.150 nan 0.000 0.501 226 E N 1.445 121.716 120.200 0.119 0.000 2.256 226 E HA 0.241 4.556 4.350 -0.060 0.000 0.268 226 E C -0.753 175.904 176.600 0.095 0.000 0.877 226 E CA -0.634 55.842 56.400 0.127 0.000 0.757 226 E CB 1.869 31.697 29.700 0.213 0.000 1.183 226 E HN 0.797 nan 8.360 nan 0.000 0.418 227 E N 1.409 121.658 120.200 0.081 0.000 2.417 227 E HA 0.123 4.438 4.350 -0.060 0.000 0.261 227 E C 0.622 177.259 176.600 0.061 0.000 1.000 227 E CA 1.075 57.513 56.400 0.063 0.000 0.919 227 E CB 0.312 30.045 29.700 0.055 0.000 0.955 227 E HN 0.796 nan 8.360 nan 0.000 0.455 228 G N 2.992 111.820 108.800 0.046 0.000 2.279 228 G HA2 -0.264 3.660 3.960 -0.060 0.000 0.223 228 G HA3 -0.264 3.660 3.960 -0.060 0.000 0.223 228 G C 0.106 175.004 174.900 -0.004 0.000 1.015 228 G CA 0.033 45.155 45.100 0.036 0.000 0.621 228 G HN 0.536 nan 8.290 nan 0.000 0.506 229 V N 1.102 120.997 119.914 -0.031 0.000 2.461 229 V HA 0.680 4.765 4.120 -0.060 0.000 0.275 229 V C 1.230 177.301 176.094 -0.039 0.000 1.047 229 V CA 0.561 62.783 62.300 -0.130 0.000 0.955 229 V CB 1.483 33.200 31.823 -0.177 0.000 0.988 229 V HN 0.327 nan 8.190 nan 0.000 0.471 230 R N 2.504 122.976 120.500 -0.048 0.000 2.435 230 R HA 0.613 4.917 4.340 -0.060 0.000 0.221 230 R C 0.124 176.436 176.300 0.020 0.000 0.885 230 R CA 0.796 56.914 56.100 0.030 0.000 1.018 230 R CB 1.006 31.360 30.300 0.090 0.000 1.259 230 R HN 0.841 nan 8.270 nan 0.000 0.597 231 A N -0.518 122.246 122.820 -0.095 0.000 2.593 231 A HA 0.686 4.970 4.320 -0.060 0.000 0.290 231 A C -1.437 175.998 177.584 -0.248 0.000 1.126 231 A CA -0.359 51.568 52.037 -0.183 0.000 0.695 231 A CB 1.406 20.158 19.000 -0.413 0.000 1.290 231 A HN 0.100 nan 8.150 nan 0.000 0.414 232 V N -1.663 118.137 119.914 -0.191 0.000 2.876 232 V HA 0.860 4.944 4.120 -0.060 0.000 0.312 232 V C -0.993 174.974 176.094 -0.212 0.000 1.085 232 V CA -0.758 61.458 62.300 -0.140 0.000 0.945 232 V CB 1.452 33.315 31.823 0.068 0.000 1.017 232 V HN 0.879 nan 8.190 nan 0.000 0.428 233 V N 5.506 125.296 119.914 -0.206 0.000 2.328 233 V HA 0.492 4.576 4.120 -0.060 0.000 0.278 233 V C -0.014 176.016 176.094 -0.106 0.000 1.021 233 V CA -0.254 61.950 62.300 -0.161 0.000 0.838 233 V CB 1.175 32.909 31.823 -0.148 0.000 0.999 233 V HN 0.780 nan 8.190 nan 0.000 0.447 234 I N 5.359 125.880 120.570 -0.082 0.000 2.330 234 I HA 0.387 4.521 4.170 -0.060 0.000 0.286 234 I C 0.114 176.172 176.117 -0.097 0.000 1.025 234 I CA -0.493 60.759 61.300 -0.080 0.000 1.197 234 I CB 1.128 39.093 38.000 -0.058 0.000 1.358 234 I HN 0.489 nan 8.210 nan 0.000 0.467 235 K N 7.950 128.280 120.400 -0.117 0.000 2.300 235 K HA 0.285 4.570 4.320 -0.060 0.000 0.264 235 K C -1.890 174.570 176.600 -0.233 0.000 1.083 235 K CA -1.468 54.725 56.287 -0.157 0.000 0.958 235 K CB 1.275 33.697 32.500 -0.130 0.000 1.318 235 K HN 0.240 nan 8.250 nan 0.000 0.448 236 P HA -0.136 nan 4.420 nan 0.000 0.218 236 P C 0.796 177.674 177.300 -0.703 0.000 1.148 236 P CA 1.089 63.846 63.100 -0.572 0.000 0.822 236 P CB 0.347 31.509 31.700 -0.898 0.000 0.784 237 T N -0.984 113.154 114.554 -0.693 0.000 3.035 237 T HA 0.030 4.345 4.350 -0.060 0.000 0.268 237 T C 1.273 175.911 174.700 -0.103 0.000 1.109 237 T CA 0.891 62.810 62.100 -0.302 0.000 1.119 237 T CB -0.481 68.302 68.868 -0.142 0.000 0.900 237 T HN 0.100 nan 8.240 nan 0.000 0.503 238 L N -0.388 120.760 121.223 -0.125 0.000 2.664 238 L HA 0.199 4.503 4.340 -0.060 0.000 0.233 238 L C 2.285 179.127 176.870 -0.048 0.000 1.113 238 L CA 0.353 55.162 54.840 -0.051 0.000 0.896 238 L CB 0.037 42.075 42.059 -0.034 0.000 1.163 238 L HN 0.120 nan 8.230 nan 0.000 0.497 239 T N -0.643 113.867 114.554 -0.074 0.000 2.988 239 T HA 0.428 4.743 4.350 -0.060 0.000 0.240 239 T C 0.974 175.671 174.700 -0.005 0.000 1.014 239 T CA 0.928 63.001 62.100 -0.046 0.000 1.155 239 T CB 0.641 69.471 68.868 -0.062 0.000 0.872 239 T HN 0.513 nan 8.240 nan 0.000 0.440 240 G N 1.263 110.074 108.800 0.019 0.000 2.225 240 G HA2 0.054 3.978 3.960 -0.060 0.000 0.203 240 G HA3 0.054 3.978 3.960 -0.060 0.000 0.203 240 G C -0.190 174.793 174.900 0.138 0.000 1.335 240 G CA -0.227 44.914 45.100 0.069 0.000 1.183 240 G HN 0.787 nan 8.290 nan 0.000 0.488 241 S N -0.103 115.656 115.700 0.098 0.000 2.589 241 S HA 0.408 4.842 4.470 -0.060 0.000 0.265 241 S C 1.534 176.230 174.600 0.159 0.000 1.342 241 S CA 0.515 58.782 58.200 0.112 0.000 1.005 241 S CB 1.370 64.597 63.200 0.046 0.000 0.909 241 S HN 1.860 nan 8.310 nan 0.000 0.555 242 L N 0.661 121.991 121.223 0.178 0.000 2.191 242 L HA 0.054 4.359 4.340 -0.060 0.000 0.212 242 L C 2.134 179.076 176.870 0.120 0.000 1.103 242 L CA 1.856 56.815 54.840 0.198 0.000 0.769 242 L CB -1.222 40.960 42.059 0.204 0.000 0.908 242 L HN 0.811 nan 8.230 nan 0.000 0.438 243 E N -0.563 119.691 120.200 0.090 0.000 2.152 243 E HA -0.149 4.165 4.350 -0.060 0.000 0.192 243 E C 2.098 178.709 176.600 0.018 0.000 0.983 243 E CA 0.819 57.250 56.400 0.052 0.000 0.818 243 E CB -0.186 29.549 29.700 0.057 0.000 0.758 243 E HN 0.320 nan 8.360 nan 0.000 0.467 244 K N 0.547 120.966 120.400 0.032 0.000 2.098 244 K HA -0.018 4.266 4.320 -0.060 0.000 0.203 244 K C 1.972 178.574 176.600 0.002 0.000 1.051 244 K CA 0.622 56.921 56.287 0.020 0.000 0.957 244 K CB -0.066 32.456 32.500 0.035 0.000 0.738 244 K HN 0.028 nan 8.250 nan 0.000 0.447 245 V N 2.035 121.956 119.914 0.012 0.000 2.250 245 V HA -0.312 3.772 4.120 -0.060 0.000 0.250 245 V C 2.729 178.779 176.094 -0.073 0.000 1.060 245 V CA 2.388 64.679 62.300 -0.015 0.000 1.030 245 V CB -0.630 31.205 31.823 0.020 0.000 0.643 245 V HN 0.434 nan 8.190 nan 0.000 0.445 246 R N -0.108 120.339 120.500 -0.089 0.000 2.097 246 R HA -0.247 4.057 4.340 -0.060 0.000 0.236 246 R C 2.355 178.544 176.300 -0.185 0.000 1.135 246 R CA 2.305 58.299 56.100 -0.177 0.000 0.934 246 R CB -0.466 29.715 30.300 -0.197 0.000 0.846 246 R HN 0.622 nan 8.270 nan 0.000 0.431 247 E N -0.000 120.121 120.200 -0.131 0.000 2.132 247 E HA -0.347 3.967 4.350 -0.060 0.000 0.218 247 E C 2.171 178.635 176.600 -0.227 0.000 1.058 247 E CA 2.412 58.731 56.400 -0.134 0.000 0.882 247 E CB -0.111 29.551 29.700 -0.063 0.000 0.774 247 E HN 0.550 nan 8.360 nan 0.000 0.467 248 Q N -0.331 119.352 119.800 -0.195 0.000 2.079 248 Q HA -0.130 4.174 4.340 -0.060 0.000 0.200 248 Q C 2.372 178.121 176.000 -0.417 0.000 0.974 248 Q CA 1.295 56.922 55.803 -0.293 0.000 0.840 248 Q CB 0.018 28.778 28.738 0.036 0.000 0.898 248 Q HN 0.180 nan 8.270 nan 0.000 0.430 249 V N 1.466 121.188 119.914 -0.321 0.000 2.287 249 V HA -0.310 3.774 4.120 -0.060 0.000 0.248 249 V C 2.223 177.967 176.094 -0.584 0.000 1.053 249 V CA 1.971 63.993 62.300 -0.463 0.000 1.027 249 V CB -0.576 30.991 31.823 -0.426 0.000 0.646 249 V HN 0.418 nan 8.190 nan 0.000 0.447 250 Q N -0.441 119.116 119.800 -0.404 0.000 2.124 250 Q HA -0.186 4.119 4.340 -0.060 0.000 0.202 250 Q C 2.390 178.231 176.000 -0.267 0.000 0.977 250 Q CA 1.689 57.327 55.803 -0.276 0.000 0.850 250 Q CB -0.389 28.233 28.738 -0.193 0.000 0.901 250 Q HN 0.695 nan 8.270 nan 0.000 0.429 251 A N 1.428 123.989 122.820 -0.432 0.000 1.873 251 A HA -0.103 4.182 4.320 -0.060 0.000 0.215 251 A C 2.349 179.692 177.584 -0.401 0.000 1.186 251 A CA 1.554 53.266 52.037 -0.542 0.000 0.616 251 A CB -0.830 17.477 19.000 -1.155 0.000 0.823 251 A HN 0.386 nan 8.150 nan 0.000 0.442 252 A N -0.322 122.239 122.820 -0.432 0.000 1.849 252 A HA -0.255 4.029 4.320 -0.060 0.000 0.217 252 A C 1.891 179.521 177.584 0.076 0.000 1.202 252 A CA 1.821 53.845 52.037 -0.022 0.000 0.629 252 A CB -1.433 17.574 19.000 0.011 0.000 0.834 252 A HN 0.748 nan 8.150 nan 0.000 0.447 253 H N -0.786 118.254 119.070 -0.050 0.000 2.466 253 H HA -0.105 4.415 4.556 -0.060 0.000 0.297 253 H C 2.311 177.623 175.328 -0.026 0.000 1.113 253 H CA 0.566 56.594 56.048 -0.033 0.000 1.273 253 H CB -0.024 29.705 29.762 -0.055 0.000 1.371 253 H HN 0.583 nan 8.280 nan 0.000 0.528 254 A N 0.752 123.617 122.820 0.075 0.000 1.968 254 A HA -0.041 4.243 4.320 -0.060 0.000 0.217 254 A C 2.115 179.731 177.584 0.054 0.000 1.169 254 A CA 0.772 52.832 52.037 0.039 0.000 0.638 254 A CB -0.210 18.787 19.000 -0.005 0.000 0.812 254 A HN 0.302 nan 8.150 nan 0.000 0.446 255 L N -1.395 119.876 121.223 0.080 0.000 2.592 255 L HA 0.235 4.539 4.340 -0.060 0.000 0.227 255 L C 1.564 178.492 176.870 0.097 0.000 1.127 255 L CA 0.532 55.432 54.840 0.100 0.000 0.884 255 L CB -0.025 42.124 42.059 0.150 0.000 1.065 255 L HN 0.563 nan 8.230 nan 0.000 0.457 256 G N 0.345 109.201 108.800 0.094 0.000 2.157 256 G HA2 -0.241 3.683 3.960 -0.060 0.000 0.239 256 G HA3 -0.241 3.683 3.960 -0.060 0.000 0.239 256 G C 0.138 175.096 174.900 0.096 0.000 0.982 256 G CA -0.232 44.915 45.100 0.077 0.000 0.650 256 G HN 0.201 nan 8.290 nan 0.000 0.527 257 L N 0.651 121.956 121.223 0.137 0.000 2.439 257 L HA 0.604 4.909 4.340 -0.060 0.000 0.259 257 L C 0.855 177.827 176.870 0.169 0.000 1.129 257 L CA -0.641 54.282 54.840 0.138 0.000 0.803 257 L CB 1.071 43.227 42.059 0.162 0.000 1.161 257 L HN 0.064 nan 8.230 nan 0.000 0.462 258 T N 1.308 115.937 114.554 0.126 0.000 2.771 258 T HA 0.502 4.817 4.350 -0.060 0.000 0.291 258 T C -0.095 174.662 174.700 0.094 0.000 0.954 258 T CA -0.458 61.726 62.100 0.139 0.000 1.045 258 T CB 1.199 70.154 68.868 0.144 0.000 0.917 258 T HN 0.626 nan 8.240 nan 0.000 0.484 259 A N 3.560 126.462 122.820 0.137 0.000 2.258 259 A HA 0.636 4.920 4.320 -0.060 0.000 0.316 259 A C -0.258 177.355 177.584 0.049 0.000 1.279 259 A CA -0.630 51.428 52.037 0.036 0.000 0.876 259 A CB 0.486 19.440 19.000 -0.078 0.000 1.170 259 A HN 0.682 nan 8.150 nan 0.000 0.520 260 V N 5.055 124.973 119.914 0.006 0.000 2.333 260 V HA 0.206 4.290 4.120 -0.060 0.000 0.274 260 V C 0.024 176.124 176.094 0.010 0.000 1.028 260 V CA -0.638 61.688 62.300 0.042 0.000 0.851 260 V CB 0.915 32.788 31.823 0.084 0.000 1.000 260 V HN 0.692 nan 8.190 nan 0.000 0.456 261 I N 4.035 124.618 120.570 0.023 0.000 2.533 261 I HA 0.247 4.381 4.170 -0.060 0.000 0.284 261 I C 0.689 176.811 176.117 0.008 0.000 1.109 261 I CA 0.981 62.285 61.300 0.006 0.000 1.412 261 I CB 0.609 38.627 38.000 0.030 0.000 1.396 261 I HN 0.599 nan 8.210 nan 0.000 0.543 262 S N 3.856 119.539 115.700 -0.029 0.000 2.599 262 S HA 0.407 4.841 4.470 -0.060 0.000 0.294 262 S C -0.212 174.345 174.600 -0.072 0.000 1.094 262 S CA -0.515 57.665 58.200 -0.034 0.000 0.931 262 S CB 2.154 65.333 63.200 -0.035 0.000 1.093 262 S HN 0.706 nan 8.310 nan 0.000 0.488 263 S N 0.776 116.434 115.700 -0.070 0.000 2.565 263 S HA 0.338 4.772 4.470 -0.060 0.000 0.274 263 S C 0.144 174.662 174.600 -0.137 0.000 1.309 263 S CA -0.367 57.778 58.200 -0.091 0.000 1.043 263 S CB 0.604 63.748 63.200 -0.093 0.000 0.939 263 S HN 0.536 nan 8.310 nan 0.000 0.504 264 S N 3.858 119.473 115.700 -0.140 0.000 2.624 264 S HA 0.346 4.780 4.470 -0.060 0.000 0.246 264 S C 0.172 174.682 174.600 -0.150 0.000 1.072 264 S CA -0.464 57.626 58.200 -0.183 0.000 1.045 264 S CB -0.868 62.235 63.200 -0.162 0.000 0.851 264 S HN 0.797 nan 8.310 nan 0.000 0.480 265 I N 0.968 121.461 120.570 -0.129 0.000 6.521 265 I HA -0.248 3.886 4.170 -0.060 0.000 0.126 265 I C -0.192 175.913 176.117 -0.021 0.000 1.822 265 I CA 0.119 61.361 61.300 -0.096 0.000 2.063 265 I CB -1.362 36.563 38.000 -0.126 0.000 3.493 265 I HN 0.246 nan 8.210 nan 0.000 0.177 266 E N 1.398 121.609 120.200 0.019 0.000 2.392 266 E HA 0.407 4.721 4.350 -0.060 0.000 0.259 266 E C 0.748 177.401 176.600 0.088 0.000 1.108 266 E CA 0.266 56.739 56.400 0.121 0.000 0.916 266 E CB 0.606 30.409 29.700 0.173 0.000 0.989 266 E HN 0.439 nan 8.360 nan 0.000 0.432 267 S N 0.802 116.579 115.700 0.128 0.000 2.598 267 S HA -0.055 4.379 4.470 -0.060 0.000 0.256 267 S C 1.370 175.979 174.600 0.015 0.000 1.350 267 S CA 0.095 58.276 58.200 -0.032 0.000 0.984 267 S CB 0.765 63.799 63.200 -0.278 0.000 0.930 267 S HN 0.606 nan 8.310 nan 0.000 0.577 268 S N 1.396 117.078 115.700 -0.031 0.000 2.380 268 S HA -0.220 4.214 4.470 -0.060 0.000 0.229 268 S C 1.828 176.472 174.600 0.074 0.000 1.043 268 S CA 1.451 59.672 58.200 0.035 0.000 1.038 268 S CB -1.167 62.041 63.200 0.013 0.000 0.872 268 S HN 0.735 nan 8.310 nan 0.000 0.456 269 L N 1.787 123.002 121.223 -0.015 0.000 1.989 269 L HA -0.006 4.298 4.340 -0.060 0.000 0.211 269 L C 2.760 179.671 176.870 0.069 0.000 1.071 269 L CA 1.872 56.668 54.840 -0.073 0.000 0.749 269 L CB -1.167 40.691 42.059 -0.334 0.000 0.890 269 L HN 0.488 nan 8.230 nan 0.000 0.431 270 G N -0.382 108.522 108.800 0.174 0.000 2.418 270 G HA2 -0.244 3.680 3.960 -0.060 0.000 0.217 270 G HA3 -0.244 3.680 3.960 -0.060 0.000 0.217 270 G C 1.516 176.567 174.900 0.251 0.000 1.158 270 G CA 1.024 46.279 45.100 0.258 0.000 0.771 270 G HN 0.404 nan 8.290 nan 0.000 0.545 271 L N 1.235 122.582 121.223 0.207 0.000 2.042 271 L HA -0.129 4.175 4.340 -0.060 0.000 0.210 271 L C 3.324 180.444 176.870 0.417 0.000 1.076 271 L CA 1.862 56.842 54.840 0.234 0.000 0.749 271 L CB -1.250 40.863 42.059 0.090 0.000 0.893 271 L HN 0.436 nan 8.230 nan 0.000 0.432 272 T N -3.117 111.675 114.554 0.396 0.000 2.821 272 T HA -0.206 4.108 4.350 -0.060 0.000 0.267 272 T C 1.786 176.581 174.700 0.157 0.000 1.046 272 T CA 1.057 63.344 62.100 0.311 0.000 1.139 272 T CB -0.305 68.692 68.868 0.214 0.000 0.871 272 T HN 0.398 nan 8.240 nan 0.000 0.454 273 Q N 0.647 120.537 119.800 0.150 0.000 2.167 273 Q HA 0.128 4.433 4.340 -0.060 0.000 0.202 273 Q C 2.433 178.541 176.000 0.179 0.000 0.970 273 Q CA 1.062 56.941 55.803 0.126 0.000 0.855 273 Q CB -0.419 28.387 28.738 0.113 0.000 0.911 273 Q HN 0.505 nan 8.270 nan 0.000 0.438 274 L N 0.203 121.565 121.223 0.231 0.000 2.027 274 L HA -0.169 4.135 4.340 -0.060 0.000 0.206 274 L C 2.567 179.523 176.870 0.142 0.000 1.074 274 L CA 0.944 55.908 54.840 0.207 0.000 0.745 274 L CB -0.662 41.505 42.059 0.180 0.000 0.898 274 L HN 0.209 nan 8.230 nan 0.000 0.433 275 A N 0.284 123.188 122.820 0.140 0.000 1.917 275 A HA -0.269 4.015 4.320 -0.060 0.000 0.219 275 A C 2.365 179.885 177.584 -0.106 0.000 1.182 275 A CA 2.004 54.031 52.037 -0.017 0.000 0.633 275 A CB -0.543 18.348 19.000 -0.182 0.000 0.819 275 A HN 0.366 nan 8.150 nan 0.000 0.448 276 R N -0.897 119.574 120.500 -0.048 0.000 2.090 276 R HA 0.090 4.394 4.340 -0.060 0.000 0.228 276 R C 1.990 178.355 176.300 0.109 0.000 1.110 276 R CA 1.325 57.412 56.100 -0.022 0.000 0.973 276 R CB -0.405 29.880 30.300 -0.025 0.000 0.869 276 R HN 0.568 nan 8.270 nan 0.000 0.440 277 I N 0.795 121.473 120.570 0.179 0.000 2.286 277 I HA -0.279 3.855 4.170 -0.060 0.000 0.248 277 I C 2.546 178.790 176.117 0.212 0.000 1.115 277 I CA 1.152 62.629 61.300 0.295 0.000 1.392 277 I CB -0.364 37.798 38.000 0.271 0.000 1.065 277 I HN 0.206 nan 8.210 nan 0.000 0.418 278 A N 0.900 123.795 122.820 0.126 0.000 1.841 278 A HA -0.237 4.047 4.320 -0.060 0.000 0.216 278 A C 2.578 180.217 177.584 0.093 0.000 1.199 278 A CA 2.143 54.231 52.037 0.085 0.000 0.621 278 A CB -1.164 17.868 19.000 0.053 0.000 0.835 278 A HN 0.411 nan 8.150 nan 0.000 0.445 279 A N -2.036 120.825 122.820 0.068 0.000 1.948 279 A HA -0.214 4.070 4.320 -0.060 0.000 0.220 279 A C 1.977 179.667 177.584 0.178 0.000 1.177 279 A CA 1.897 53.978 52.037 0.073 0.000 0.636 279 A CB -0.829 18.175 19.000 0.006 0.000 0.815 279 A HN 0.872 nan 8.150 nan 0.000 0.449 280 W N 0.165 121.461 121.300 -0.007 0.000 2.408 280 W HA -0.009 4.616 4.660 -0.059 0.000 0.311 280 W C 1.837 178.372 176.519 0.027 0.000 1.190 280 W CA 1.664 59.014 57.345 0.009 0.000 1.321 280 W CB -0.527 28.939 29.460 0.009 0.000 1.143 280 W HN 0.235 nan 8.180 nan 0.000 0.501 281 L N -0.593 120.628 121.223 -0.004 0.000 2.221 281 L HA 0.082 4.387 4.340 -0.060 0.000 0.202 281 L C 1.346 178.220 176.870 0.006 0.000 1.074 281 L CA 1.567 56.298 54.840 -0.182 0.000 0.795 281 L CB -0.905 41.026 42.059 -0.213 0.000 0.960 281 L HN -0.079 nan 8.230 nan 0.000 0.458 282 T N -3.650 110.944 114.554 0.067 0.000 3.444 282 T HA 0.283 4.598 4.350 -0.060 0.000 0.265 282 T C -1.929 172.819 174.700 0.081 0.000 1.537 282 T CA -1.600 60.575 62.100 0.124 0.000 1.530 282 T CB 0.469 69.406 68.868 0.116 0.000 0.958 282 T HN -0.105 nan 8.240 nan 0.000 0.684 283 P HA -0.096 nan 4.420 nan 0.000 0.215 283 P C 0.682 177.999 177.300 0.028 0.000 1.157 283 P CA 1.291 64.419 63.100 0.047 0.000 0.868 283 P CB 0.147 31.872 31.700 0.041 0.000 0.788 284 D N -0.681 119.727 120.400 0.013 0.000 2.336 284 D HA 0.053 4.658 4.640 -0.060 0.000 0.228 284 D C -0.072 176.238 176.300 0.017 0.000 1.120 284 D CA 0.572 54.575 54.000 0.005 0.000 0.839 284 D CB -0.007 40.783 40.800 -0.016 0.000 0.932 284 D HN 0.196 nan 8.370 nan 0.000 0.509 285 T N 1.397 115.975 114.554 0.041 0.000 2.791 285 T HA 0.333 4.647 4.350 -0.060 0.000 0.288 285 T C 0.732 175.472 174.700 0.066 0.000 0.999 285 T CA -0.528 61.610 62.100 0.062 0.000 0.952 285 T CB 1.779 70.705 68.868 0.096 0.000 0.938 285 T HN -0.037 nan 8.240 nan 0.000 0.444 286 I N 6.571 127.180 120.570 0.064 0.000 2.752 286 I HA 0.093 4.227 4.170 -0.060 0.000 0.289 286 I C -1.524 174.646 176.117 0.089 0.000 1.197 286 I CA -1.308 60.035 61.300 0.071 0.000 1.432 286 I CB 0.515 38.555 38.000 0.066 0.000 1.359 286 I HN 0.345 nan 8.210 nan 0.000 0.571 287 P HA 0.153 nan 4.420 nan 0.000 0.278 287 P C -0.174 177.180 177.300 0.090 0.000 1.258 287 P CA -0.484 62.671 63.100 0.091 0.000 0.811 287 P CB 0.890 32.648 31.700 0.096 0.000 1.063 288 G N 1.373 110.214 108.800 0.069 0.000 3.727 288 G HA2 0.412 4.337 3.960 -0.060 0.000 0.301 288 G HA3 0.412 4.337 3.960 -0.060 0.000 0.301 288 G C 0.348 175.251 174.900 0.004 0.000 1.128 288 G CA -0.367 44.760 45.100 0.046 0.000 1.545 288 G HN 0.359 nan 8.290 nan 0.000 0.555 289 L N 0.261 121.483 121.223 -0.001 0.000 2.959 289 L HA 0.220 4.524 4.340 -0.060 0.000 0.259 289 L C 0.672 177.413 176.870 -0.216 0.000 1.185 289 L CA -0.241 54.551 54.840 -0.080 0.000 0.998 289 L CB 0.718 42.777 42.059 -0.000 0.000 1.337 289 L HN 0.207 nan 8.230 nan 0.000 0.555 290 D N 1.205 121.521 120.400 -0.140 0.000 2.767 290 D HA 0.003 4.608 4.640 -0.060 0.000 0.231 290 D C 1.146 177.344 176.300 -0.170 0.000 1.105 290 D CA 0.345 54.245 54.000 -0.168 0.000 1.024 290 D CB 0.219 40.974 40.800 -0.075 0.000 1.123 290 D HN 0.261 nan 8.370 nan 0.000 0.470 291 T N -2.166 112.252 114.554 -0.227 0.000 3.058 291 T HA 0.013 4.327 4.350 -0.060 0.000 0.278 291 T C 1.509 176.093 174.700 -0.192 0.000 0.974 291 T CA -0.381 61.613 62.100 -0.177 0.000 0.893 291 T CB -0.126 68.654 68.868 -0.147 0.000 1.138 291 T HN 0.135 nan 8.240 nan 0.000 0.529 292 L N 2.374 123.429 121.223 -0.280 0.000 2.083 292 L HA 0.108 4.412 4.340 -0.060 0.000 0.209 292 L C 1.427 178.195 176.870 -0.170 0.000 1.083 292 L CA 1.834 56.522 54.840 -0.254 0.000 0.752 292 L CB -0.772 41.050 42.059 -0.395 0.000 0.899 292 L HN 0.049 nan 8.230 nan 0.000 0.433 293 D N -0.607 119.697 120.400 -0.159 0.000 2.350 293 D HA -0.096 4.508 4.640 -0.060 0.000 0.216 293 D C 2.112 178.366 176.300 -0.077 0.000 0.968 293 D CA 0.936 54.875 54.000 -0.102 0.000 0.894 293 D CB -0.045 40.703 40.800 -0.086 0.000 0.909 293 D HN 0.410 nan 8.370 nan 0.000 0.520 294 L N -0.822 120.351 121.223 -0.083 0.000 2.478 294 L HA 0.069 4.373 4.340 -0.060 0.000 0.223 294 L C 1.026 177.862 176.870 -0.057 0.000 1.140 294 L CA 0.371 55.173 54.840 -0.064 0.000 0.842 294 L CB -0.276 41.742 42.059 -0.068 0.000 0.953 294 L HN -0.084 nan 8.230 nan 0.000 0.452 295 M N -1.022 118.539 119.600 -0.065 0.000 2.528 295 M HA 0.195 4.640 4.480 -0.060 0.000 0.318 295 M C 0.563 176.833 176.300 -0.050 0.000 1.195 295 M CA -0.044 55.223 55.300 -0.056 0.000 1.000 295 M CB 1.540 34.100 32.600 -0.066 0.000 1.615 295 M HN -0.103 nan 8.290 nan 0.000 0.469 296 Q N 0.249 120.026 119.800 -0.040 0.000 2.319 296 Q HA 0.414 4.718 4.340 -0.060 0.000 0.202 296 Q C -0.522 175.456 176.000 -0.037 0.000 0.896 296 Q CA -0.173 55.611 55.803 -0.033 0.000 0.942 296 Q CB 0.825 29.549 28.738 -0.022 0.000 1.083 296 Q HN 0.724 nan 8.270 nan 0.000 0.510 297 A N 0.359 123.149 122.820 -0.050 0.000 2.605 297 A HA 0.407 4.691 4.320 -0.060 0.000 0.294 297 A C -1.307 176.229 177.584 -0.081 0.000 1.062 297 A CA -0.813 51.189 52.037 -0.057 0.000 0.682 297 A CB 1.230 20.199 19.000 -0.052 0.000 1.278 297 A HN 0.064 nan 8.150 nan 0.000 0.410 298 Q N 0.325 120.079 119.800 -0.075 0.000 2.249 298 Q HA 0.602 4.906 4.340 -0.060 0.000 0.226 298 Q C -0.793 175.132 176.000 -0.125 0.000 0.983 298 Q CA -0.362 55.388 55.803 -0.089 0.000 0.930 298 Q CB 0.967 29.671 28.738 -0.056 0.000 1.193 298 Q HN 0.669 nan 8.270 nan 0.000 0.508 299 Q N 0.020 119.726 119.800 -0.155 0.000 2.284 299 Q HA 0.261 4.565 4.340 -0.060 0.000 0.269 299 Q C -0.164 175.681 176.000 -0.258 0.000 1.026 299 Q CA -0.308 55.382 55.803 -0.187 0.000 0.831 299 Q CB 2.449 31.058 28.738 -0.214 0.000 1.322 299 Q HN 0.595 nan 8.270 nan 0.000 0.419 300 V N -0.151 119.582 119.914 -0.301 0.000 0.565 300 V HA -0.440 3.645 4.120 -0.060 0.000 0.092 300 V C 0.235 176.099 176.094 -0.383 0.000 1.978 300 V CA 2.140 64.168 62.300 -0.454 0.000 3.460 300 V CB -1.078 30.268 31.823 -0.796 0.000 0.751 300 V HN 0.812 nan 8.190 nan 0.000 0.781 301 R N 0.492 120.794 120.500 -0.331 0.000 2.637 301 R HA 0.687 4.991 4.340 -0.060 0.000 0.291 301 R C -0.281 175.950 176.300 -0.115 0.000 0.963 301 R CA -0.883 55.081 56.100 -0.227 0.000 0.901 301 R CB 1.748 31.912 30.300 -0.226 0.000 1.160 301 R HN 0.446 nan 8.270 nan 0.000 0.457 302 R N 1.262 121.707 120.500 -0.092 0.000 2.410 302 R HA 0.182 4.486 4.340 -0.060 0.000 0.288 302 R C -0.550 175.756 176.300 0.010 0.000 1.051 302 R CA -0.448 55.627 56.100 -0.041 0.000 1.021 302 R CB 1.336 31.586 30.300 -0.083 0.000 1.032 302 R HN 0.503 nan 8.270 nan 0.000 0.481 303 W N 6.124 127.367 121.300 -0.095 0.000 2.338 303 W HA 0.241 4.865 4.660 -0.060 0.000 0.307 303 W C -2.334 174.082 176.519 -0.172 0.000 1.167 303 W CA -2.461 54.831 57.345 -0.088 0.000 1.208 303 W CB 1.221 30.667 29.460 -0.024 0.000 1.228 303 W HN 0.388 nan 8.180 nan 0.000 0.499 304 P HA 0.145 nan 4.420 nan 0.000 0.271 304 P C 0.561 177.727 177.300 -0.223 0.000 1.226 304 P CA 1.087 63.870 63.100 -0.528 0.000 0.765 304 P CB 1.007 32.180 31.700 -0.879 0.000 0.835 305 G N 2.106 110.858 108.800 -0.080 0.000 2.254 305 G HA2 -0.253 3.671 3.960 -0.060 0.000 0.225 305 G HA3 -0.253 3.671 3.960 -0.060 0.000 0.225 305 G C 0.444 175.387 174.900 0.072 0.000 1.003 305 G CA 0.183 45.290 45.100 0.011 0.000 0.622 305 G HN 0.799 nan 8.290 nan 0.000 0.507 306 S N 1.117 116.904 115.700 0.145 0.000 2.549 306 S HA 0.465 4.900 4.470 -0.060 0.000 0.283 306 S C 1.553 176.176 174.600 0.039 0.000 1.320 306 S CA 1.320 59.584 58.200 0.106 0.000 1.058 306 S CB 0.926 64.209 63.200 0.138 0.000 0.882 306 S HN 1.325 nan 8.310 nan 0.000 0.498 307 T N 3.728 118.292 114.554 0.017 0.000 3.186 307 T HA 0.323 4.638 4.350 -0.060 0.000 0.257 307 T C 0.468 175.163 174.700 -0.008 0.000 1.029 307 T CA -0.399 61.701 62.100 -0.001 0.000 0.916 307 T CB -0.549 68.317 68.868 -0.004 0.000 1.041 307 T HN 0.501 nan 8.240 nan 0.000 0.562 308 L N 2.924 124.142 121.223 -0.009 0.000 2.483 308 L HA 0.317 4.621 4.340 -0.060 0.000 0.276 308 L C -1.643 175.213 176.870 -0.024 0.000 1.213 308 L CA -1.966 52.862 54.840 -0.020 0.000 0.843 308 L CB 0.138 42.179 42.059 -0.029 0.000 1.107 308 L HN 0.129 nan 8.230 nan 0.000 0.487 309 P HA 0.082 nan 4.420 nan 0.000 0.272 309 P C -1.005 176.269 177.300 -0.043 0.000 1.240 309 P CA -0.245 62.836 63.100 -0.032 0.000 0.791 309 P CB 0.859 32.542 31.700 -0.027 0.000 0.978 310 V N 1.435 121.319 119.914 -0.049 0.000 2.409 310 V HA 0.182 4.266 4.120 -0.060 0.000 0.291 310 V C 0.357 176.410 176.094 -0.069 0.000 1.020 310 V CA -0.857 61.402 62.300 -0.068 0.000 0.848 310 V CB 1.758 33.536 31.823 -0.075 0.000 0.990 310 V HN 0.236 nan 8.190 nan 0.000 0.430 311 V N 4.259 124.124 119.914 -0.081 0.000 2.488 311 V HA 0.315 4.399 4.120 -0.060 0.000 0.277 311 V C 0.421 176.460 176.094 -0.092 0.000 1.046 311 V CA -0.469 61.789 62.300 -0.070 0.000 0.986 311 V CB 1.088 32.872 31.823 -0.065 0.000 0.989 311 V HN 0.793 nan 8.190 nan 0.000 0.475 312 E N 2.796 122.952 120.200 -0.073 0.000 2.349 312 E HA 0.240 4.555 4.350 -0.060 0.000 0.262 312 E C 1.104 177.651 176.600 -0.089 0.000 1.088 312 E CA -0.381 55.965 56.400 -0.091 0.000 0.899 312 E CB 1.714 31.377 29.700 -0.062 0.000 1.044 312 E HN 0.334 nan 8.360 nan 0.000 0.420 313 V N 2.075 121.911 119.914 -0.129 0.000 2.392 313 V HA -0.302 3.782 4.120 -0.060 0.000 0.249 313 V C 1.153 177.217 176.094 -0.050 0.000 1.059 313 V CA 2.186 64.394 62.300 -0.154 0.000 1.051 313 V CB -0.623 31.120 31.823 -0.133 0.000 0.658 313 V HN 0.581 nan 8.190 nan 0.000 0.455 314 D N 1.223 121.625 120.400 0.004 0.000 2.203 314 D HA -0.160 4.444 4.640 -0.060 0.000 0.199 314 D C 1.783 178.124 176.300 0.068 0.000 0.997 314 D CA 1.574 55.606 54.000 0.053 0.000 0.863 314 D CB -0.284 40.538 40.800 0.037 0.000 0.928 314 D HN 0.535 nan 8.370 nan 0.000 0.458 315 A N -0.214 122.632 122.820 0.045 0.000 2.307 315 A HA 0.244 4.528 4.320 -0.060 0.000 0.218 315 A C 0.449 178.093 177.584 0.099 0.000 1.228 315 A CA -0.183 51.891 52.037 0.062 0.000 0.857 315 A CB -0.148 18.873 19.000 0.035 0.000 0.897 315 A HN 0.122 nan 8.150 nan 0.000 0.495 316 L N 0.372 121.670 121.223 0.126 0.000 2.325 316 L HA 0.286 4.590 4.340 -0.060 0.000 0.279 316 L C 0.532 177.606 176.870 0.340 0.000 1.054 316 L CA -0.540 54.435 54.840 0.225 0.000 0.804 316 L CB 1.382 43.541 42.059 0.167 0.000 1.200 316 L HN 0.380 nan 8.230 nan 0.000 0.436 317 E N 3.776 124.174 120.200 0.330 0.000 2.299 317 E HA 0.054 4.368 4.350 -0.060 0.000 0.272 317 E C -0.427 176.367 176.600 0.324 0.000 1.043 317 E CA -0.383 56.182 56.400 0.274 0.000 0.895 317 E CB 0.684 30.505 29.700 0.201 0.000 1.011 317 E HN 0.371 nan 8.360 nan 0.000 0.432 318 R N 4.798 125.429 120.500 0.220 0.000 2.254 318 R HA 0.199 4.503 4.340 -0.060 0.000 0.318 318 R C 0.720 176.997 176.300 -0.037 0.000 1.031 318 R CA -0.248 55.862 56.100 0.018 0.000 0.905 318 R CB 0.616 30.917 30.300 0.001 0.000 1.050 318 R HN 0.715 nan 8.270 nan 0.000 0.456 319 L N 4.335 125.497 121.223 -0.101 0.000 2.463 319 L HA 0.257 4.562 4.340 -0.060 0.000 0.219 319 L C 0.692 177.508 176.870 -0.092 0.000 1.088 319 L CA 0.465 55.259 54.840 -0.078 0.000 0.849 319 L CB 0.231 42.245 42.059 -0.075 0.000 1.012 319 L HN 0.494 nan 8.230 nan 0.000 0.468 320 L N 0.000 121.138 121.223 -0.142 0.000 2.949 320 L HA 0.000 4.304 4.340 -0.060 0.000 0.249 320 L CA 0.000 54.770 54.840 -0.116 0.000 0.813 320 L CB 0.000 41.998 42.059 -0.102 0.000 0.961 320 L HN 0.000 nan 8.230 nan 0.000 0.502