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 3jtt_1_A DATA FIRST_RESID 1 DATA SEQUENCE GSHSMRYFYT SMSRPGRWEP RFIAVGYVDD TQFVRFDSDA ASQRMEPRAP DATA SEQUENCE WVEQEGPEYW DRETRNMKAE TQNAPVNLRN LRGYYNQSEA GSHTIQRMYG DATA SEQUENCE cDLGPDGRLL RGYHQSAYDG KDYIALNEDL RSWTAADMAA QNTQRKWEAA DATA SEQUENCE GEAEQHRTYL EGEcLEWLRR YLENGKETLQ RADPPKTHVT HHPVSDQEAT DATA SEQUENCE LRcWALGFYP AEITLTWQRD GEDQTQDTEL VETRPAGDGT FQKWAAVVVP DATA SEQUENCE SGKEQRYTcH VQHEGLREPL TLRWEP 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.963 3.960 0.004 0.000 0.244 1 G C 0.000 174.826 174.900 -0.123 0.000 0.946 1 G CA 0.000 45.045 45.100 -0.092 0.000 0.502 2 S N 0.307 115.890 115.700 -0.194 0.000 2.475 2 S HA 0.799 5.272 4.470 0.004 0.000 0.298 2 S C -0.684 173.746 174.600 -0.285 0.000 1.119 2 S CA -0.615 57.503 58.200 -0.136 0.000 1.085 2 S CB 1.493 64.661 63.200 -0.053 0.000 1.028 2 S HN 0.666 nan 8.310 nan 0.000 0.489 3 H N 0.911 120.006 119.070 0.043 0.000 2.754 3 H HA 0.808 5.367 4.556 0.005 0.000 0.352 3 H C -0.308 175.071 175.328 0.085 0.000 1.213 3 H CA -0.629 55.455 56.048 0.059 0.000 1.244 3 H CB 2.032 31.822 29.762 0.046 0.000 1.843 3 H HN 0.903 nan 8.280 nan 0.000 0.587 4 S N 0.575 116.425 115.700 0.250 0.000 2.537 4 S HA 0.436 4.908 4.470 0.004 0.000 0.271 4 S C -0.949 173.788 174.600 0.227 0.000 1.148 4 S CA -0.986 57.340 58.200 0.210 0.000 0.868 4 S CB 2.230 65.531 63.200 0.168 0.000 1.115 4 S HN 0.600 nan 8.310 nan 0.000 0.461 5 M N 2.850 122.588 119.600 0.230 0.000 2.311 5 M HA 0.635 5.117 4.480 0.004 0.000 0.325 5 M C -1.338 175.062 176.300 0.166 0.000 1.061 5 M CA -0.376 55.075 55.300 0.251 0.000 0.957 5 M CB 1.302 34.096 32.600 0.323 0.000 1.646 5 M HN 0.766 nan 8.290 nan 0.000 0.434 6 R N 3.635 124.174 120.500 0.065 0.000 2.686 6 R HA 0.493 4.835 4.340 0.004 0.000 0.283 6 R C -2.037 173.969 176.300 -0.491 0.000 0.978 6 R CA -0.578 55.397 56.100 -0.208 0.000 0.897 6 R CB 2.050 32.244 30.300 -0.177 0.000 1.192 6 R HN 0.709 nan 8.270 nan 0.000 0.457 7 Y N 1.013 120.873 120.300 -0.734 0.000 2.446 7 Y HA 0.502 5.055 4.550 0.005 0.000 0.345 7 Y C -0.440 174.965 175.900 -0.826 0.000 0.984 7 Y CA -0.682 57.051 58.100 -0.611 0.000 1.058 7 Y CB 1.796 39.809 38.460 -0.744 0.000 1.220 7 Y HN 0.376 nan 8.280 nan 0.000 0.455 8 F N 3.006 123.089 119.950 0.220 0.000 2.500 8 F HA 0.399 4.929 4.527 0.004 0.000 0.349 8 F C -1.205 174.820 175.800 0.374 0.000 1.127 8 F CA -1.185 56.931 58.000 0.195 0.000 0.998 8 F CB 0.595 39.675 39.000 0.134 0.000 1.237 8 F HN 0.282 nan 8.300 nan 0.000 0.439 9 Y N 1.162 121.561 120.300 0.165 0.000 2.323 9 Y HA 0.570 5.123 4.550 0.005 0.000 0.331 9 Y C 0.403 176.304 175.900 0.002 0.000 1.092 9 Y CA -1.692 56.428 58.100 0.033 0.000 1.150 9 Y CB 1.827 40.427 38.460 0.234 0.000 1.200 9 Y HN 0.373 nan 8.280 nan 0.000 0.472 10 T N 2.259 116.782 114.554 -0.052 0.000 2.847 10 T HA 0.385 4.738 4.350 0.004 0.000 0.291 10 T C -0.578 174.117 174.700 -0.008 0.000 0.998 10 T CA -0.776 61.325 62.100 0.000 0.000 0.967 10 T CB 0.732 69.583 68.868 -0.028 0.000 0.954 10 T HN 0.444 nan 8.240 nan 0.000 0.441 11 S N 3.860 119.643 115.700 0.138 0.000 2.498 11 S HA 0.521 4.994 4.470 0.004 0.000 0.324 11 S C -0.304 174.375 174.600 0.131 0.000 1.071 11 S CA -0.739 57.582 58.200 0.201 0.000 1.113 11 S CB 0.391 63.764 63.200 0.287 0.000 0.976 11 S HN 0.588 nan 8.310 nan 0.000 0.462 12 M N 3.089 122.746 119.600 0.094 0.000 2.167 12 M HA 0.363 4.846 4.480 0.004 0.000 0.333 12 M C 0.247 176.590 176.300 0.072 0.000 1.030 12 M CA -0.525 54.810 55.300 0.057 0.000 0.963 12 M CB 1.785 34.384 32.600 -0.002 0.000 1.589 12 M HN 0.594 nan 8.290 nan 0.000 0.431 13 S N 3.100 118.855 115.700 0.092 0.000 2.617 13 S HA 0.729 5.202 4.470 0.004 0.000 0.269 13 S C -0.172 174.468 174.600 0.067 0.000 1.292 13 S CA -0.826 57.434 58.200 0.100 0.000 1.010 13 S CB 0.795 64.080 63.200 0.142 0.000 0.944 13 S HN 0.876 nan 8.310 nan 0.000 0.536 14 R N -0.428 120.123 120.500 0.086 0.000 3.107 14 R HA 0.361 4.703 4.340 0.004 0.000 0.224 14 R C -3.500 172.892 176.300 0.153 0.000 1.734 14 R CA -1.315 54.836 56.100 0.085 0.000 1.303 14 R CB -0.282 30.040 30.300 0.036 0.000 1.570 14 R HN 0.357 nan 8.270 nan 0.000 0.606 15 P HA 0.039 nan 4.420 nan 0.000 0.271 15 P C 1.014 178.396 177.300 0.137 0.000 1.238 15 P CA 0.288 63.457 63.100 0.114 0.000 0.794 15 P CB 0.720 32.465 31.700 0.075 0.000 0.959 16 G N 0.978 109.845 108.800 0.111 0.000 2.511 16 G HA2 -0.209 3.754 3.960 0.004 0.000 0.216 16 G HA3 -0.209 3.754 3.960 0.004 0.000 0.216 16 G C 1.158 176.093 174.900 0.059 0.000 1.218 16 G CA 0.788 45.925 45.100 0.061 0.000 0.788 16 G HN 0.389 nan 8.290 nan 0.000 0.560 17 R N -2.069 118.458 120.500 0.046 0.000 2.521 17 R HA 0.111 4.454 4.340 0.004 0.000 0.289 17 R C -0.047 176.296 176.300 0.072 0.000 0.936 17 R CA -0.793 55.321 56.100 0.024 0.000 1.089 17 R CB 0.110 30.382 30.300 -0.046 0.000 1.348 17 R HN 0.308 nan 8.270 nan 0.000 0.536 18 W N 3.895 125.200 121.300 0.009 0.000 2.409 18 W HA -0.067 4.596 4.660 0.004 0.000 0.338 18 W C 0.609 177.139 176.519 0.018 0.000 1.273 18 W CA 0.584 57.936 57.345 0.010 0.000 1.299 18 W CB 0.326 29.790 29.460 0.007 0.000 1.192 18 W HN -0.079 nan 8.180 nan 0.000 0.565 19 E N 5.500 125.898 120.200 0.329 0.000 2.413 19 E HA 0.008 4.361 4.350 0.004 0.000 0.263 19 E C -1.728 174.973 176.600 0.169 0.000 1.015 19 E CA -1.189 55.330 56.400 0.198 0.000 0.916 19 E CB -0.255 29.543 29.700 0.164 0.000 0.947 19 E HN 0.092 nan 8.360 nan 0.000 0.440 20 P HA -0.019 nan 4.420 nan 0.000 0.269 20 P C -0.211 177.148 177.300 0.097 0.000 1.211 20 P CA 0.321 63.483 63.100 0.104 0.000 0.781 20 P CB 0.676 32.439 31.700 0.106 0.000 0.877 21 R N 1.738 122.286 120.500 0.080 0.000 2.670 21 R HA 0.554 4.896 4.340 0.004 0.000 0.289 21 R C -1.662 174.735 176.300 0.162 0.000 0.965 21 R CA -0.797 55.349 56.100 0.076 0.000 0.899 21 R CB 0.894 31.172 30.300 -0.036 0.000 1.173 21 R HN 0.426 nan 8.270 nan 0.000 0.456 22 F N 6.096 126.073 119.950 0.045 0.000 2.499 22 F HA 0.523 5.054 4.527 0.006 0.000 0.333 22 F C -1.331 174.529 175.800 0.100 0.000 1.138 22 F CA -0.664 57.383 58.000 0.077 0.000 0.945 22 F CB 0.962 40.019 39.000 0.095 0.000 1.181 22 F HN 0.338 nan 8.300 nan 0.000 0.435 23 I N 5.689 125.916 120.570 -0.572 0.000 2.441 23 I HA 0.741 4.913 4.170 0.004 0.000 0.295 23 I C -0.528 175.198 176.117 -0.652 0.000 0.994 23 I CA -0.952 60.094 61.300 -0.423 0.000 1.144 23 I CB 1.845 39.720 38.000 -0.209 0.000 1.314 23 I HN 0.747 nan 8.210 nan 0.000 0.445 24 A N 5.725 128.364 122.820 -0.301 0.000 2.414 24 A HA 0.891 5.214 4.320 0.004 0.000 0.306 24 A C -1.243 176.400 177.584 0.099 0.000 1.054 24 A CA -0.529 51.429 52.037 -0.132 0.000 0.724 24 A CB 1.932 20.834 19.000 -0.162 0.000 1.267 24 A HN 0.429 nan 8.150 nan 0.000 0.418 25 V N 0.739 120.794 119.914 0.235 0.000 2.808 25 V HA 0.765 4.888 4.120 0.004 0.000 0.308 25 V C 0.351 176.537 176.094 0.153 0.000 1.099 25 V CA -0.018 62.366 62.300 0.140 0.000 0.920 25 V CB 2.406 34.307 31.823 0.130 0.000 1.014 25 V HN 1.402 nan 8.190 nan 0.000 0.425 26 G N 2.450 111.073 108.800 -0.295 0.000 2.513 26 G HA2 0.708 4.671 3.960 0.004 0.000 0.317 26 G HA3 0.708 4.671 3.960 0.004 0.000 0.317 26 G C -1.965 172.579 174.900 -0.594 0.000 1.277 26 G CA -0.357 44.295 45.100 -0.746 0.000 0.955 26 G HN 0.448 nan 8.290 nan 0.000 0.484 27 Y N 0.370 120.670 120.300 0.001 0.000 2.499 27 Y HA 0.536 5.089 4.550 0.005 0.000 0.347 27 Y C -0.156 176.024 175.900 0.467 0.000 0.987 27 Y CA -0.793 57.509 58.100 0.335 0.000 1.044 27 Y CB 3.021 41.670 38.460 0.315 0.000 1.245 27 Y HN 0.356 nan 8.280 nan 0.000 0.461 28 V N 4.224 124.523 119.914 0.641 0.000 2.350 28 V HA 0.289 4.412 4.120 0.004 0.000 0.285 28 V C -0.404 175.941 176.094 0.418 0.000 1.014 28 V CA -0.673 61.871 62.300 0.408 0.000 0.831 28 V CB 0.638 32.596 31.823 0.223 0.000 1.000 28 V HN 0.994 nan 8.190 nan 0.000 0.433 29 D N 3.392 123.996 120.400 0.340 0.000 3.996 29 D HA -0.231 4.411 4.640 0.004 0.000 0.140 29 D C 0.638 177.116 176.300 0.296 0.000 0.829 29 D CA 1.782 55.952 54.000 0.283 0.000 1.111 29 D CB -0.403 40.589 40.800 0.321 0.000 0.516 29 D HN 0.652 nan 8.370 nan 0.000 0.517 30 D N 0.492 121.096 120.400 0.341 0.000 2.368 30 D HA 0.154 4.797 4.640 0.004 0.000 0.218 30 D C -0.276 176.437 176.300 0.688 0.000 1.112 30 D CA 0.461 54.686 54.000 0.376 0.000 0.834 30 D CB 0.275 41.172 40.800 0.161 0.000 0.953 30 D HN 0.080 nan 8.370 nan 0.000 0.505 31 T N 0.960 115.943 114.554 0.714 0.000 2.770 31 T HA 0.185 4.537 4.350 0.004 0.000 0.283 31 T C 0.054 175.051 174.700 0.496 0.000 0.988 31 T CA -0.551 61.917 62.100 0.613 0.000 0.957 31 T CB 2.462 71.675 68.868 0.574 0.000 0.930 31 T HN -0.044 nan 8.240 nan 0.000 0.443 32 Q N 2.363 122.223 119.800 0.100 0.000 2.373 32 Q HA 0.311 4.653 4.340 0.004 0.000 0.255 32 Q C -0.205 175.713 176.000 -0.135 0.000 0.980 32 Q CA -0.086 55.424 55.803 -0.488 0.000 0.882 32 Q CB 0.350 28.641 28.738 -0.744 0.000 1.249 32 Q HN 0.833 nan 8.270 nan 0.000 0.438 33 F N 1.625 121.376 119.950 -0.332 0.000 2.912 33 F HA 0.308 4.838 4.527 0.004 0.000 0.357 33 F C -0.709 174.962 175.800 -0.215 0.000 1.003 33 F CA -0.355 57.406 58.000 -0.398 0.000 1.132 33 F CB 0.344 38.985 39.000 -0.599 0.000 1.055 33 F HN 0.218 nan 8.300 nan 0.000 0.572 34 V N -0.133 119.343 119.914 -0.730 0.000 3.159 34 V HA 0.769 4.892 4.120 0.004 0.000 0.308 34 V C -0.943 175.028 176.094 -0.205 0.000 1.190 34 V CA -1.144 60.964 62.300 -0.321 0.000 1.037 34 V CB 1.925 33.600 31.823 -0.247 0.000 1.060 34 V HN 0.545 nan 8.190 nan 0.000 0.437 35 R N 1.401 121.891 120.500 -0.016 0.000 2.668 35 R HA 0.769 5.112 4.340 0.004 0.000 0.272 35 R C -2.598 173.798 176.300 0.159 0.000 1.019 35 R CA -0.516 55.593 56.100 0.016 0.000 0.894 35 R CB 2.509 32.780 30.300 -0.049 0.000 1.228 35 R HN 0.931 nan 8.270 nan 0.000 0.460 36 F N 2.032 121.969 119.950 -0.022 0.000 2.619 36 F HA 0.451 4.980 4.527 0.004 0.000 0.308 36 F C -1.834 173.950 175.800 -0.028 0.000 1.097 36 F CA -0.490 57.513 58.000 0.004 0.000 0.953 36 F CB 2.394 41.432 39.000 0.063 0.000 1.287 36 F HN 0.634 nan 8.300 nan 0.000 0.446 37 D N 2.050 121.921 120.400 -0.882 0.000 2.470 37 D HA 0.163 4.806 4.640 0.004 0.000 0.233 37 D C 0.316 176.201 176.300 -0.692 0.000 1.372 37 D CA 0.192 53.867 54.000 -0.542 0.000 0.994 37 D CB 1.775 42.391 40.800 -0.308 0.000 1.377 37 D HN 0.504 nan 8.370 nan 0.000 0.586 38 S N 2.221 117.712 115.700 -0.348 0.000 2.465 38 S HA -0.173 4.299 4.470 0.004 0.000 0.241 38 S C 1.089 175.622 174.600 -0.112 0.000 1.000 38 S CA 0.963 59.093 58.200 -0.117 0.000 0.964 38 S CB 0.123 63.437 63.200 0.189 0.000 0.763 38 S HN 0.375 nan 8.310 nan 0.000 0.512 39 D N 1.947 122.261 120.400 -0.144 0.000 2.240 39 D HA 0.381 5.023 4.640 0.004 0.000 0.206 39 D C 1.108 177.341 176.300 -0.112 0.000 0.963 39 D CA 0.789 54.728 54.000 -0.102 0.000 0.863 39 D CB -0.344 40.384 40.800 -0.119 0.000 0.973 39 D HN 0.590 nan 8.370 nan 0.000 0.501 40 A N 0.381 123.095 122.820 -0.177 0.000 2.448 40 A HA 0.407 4.730 4.320 0.004 0.000 0.239 40 A C 1.504 179.015 177.584 -0.120 0.000 1.080 40 A CA 0.556 52.500 52.037 -0.155 0.000 0.779 40 A CB 0.384 19.263 19.000 -0.202 0.000 1.026 40 A HN 0.160 nan 8.150 nan 0.000 0.499 41 A N 0.787 123.557 122.820 -0.084 0.000 1.897 41 A HA 0.017 4.340 4.320 0.004 0.000 0.215 41 A C 2.490 180.043 177.584 -0.053 0.000 1.181 41 A CA 2.009 54.014 52.037 -0.054 0.000 0.620 41 A CB -1.197 17.779 19.000 -0.040 0.000 0.821 41 A HN 1.447 nan 8.150 nan 0.000 0.443 42 S N -1.429 114.229 115.700 -0.070 0.000 2.393 42 S HA -0.342 4.130 4.470 0.004 0.000 0.235 42 S C 1.108 175.697 174.600 -0.018 0.000 1.061 42 S CA 2.255 60.424 58.200 -0.052 0.000 1.129 42 S CB -0.334 62.824 63.200 -0.070 0.000 1.011 42 S HN 0.601 nan 8.310 nan 0.000 0.436 43 Q N -0.281 119.494 119.800 -0.043 0.000 2.493 43 Q HA -0.128 4.215 4.340 0.004 0.000 0.260 43 Q C -0.452 175.696 176.000 0.247 0.000 0.905 43 Q CA 1.198 57.041 55.803 0.067 0.000 1.140 43 Q CB -1.705 27.078 28.738 0.075 0.000 1.435 43 Q HN 0.783 nan 8.270 nan 0.000 0.581 44 R N -0.744 119.890 120.500 0.223 0.000 2.836 44 R HA 0.630 4.973 4.340 0.004 0.000 0.269 44 R C -0.069 176.464 176.300 0.387 0.000 1.010 44 R CA -1.288 54.986 56.100 0.290 0.000 0.930 44 R CB 0.717 31.101 30.300 0.139 0.000 1.218 44 R HN 0.061 nan 8.270 nan 0.000 0.473 45 M N 2.176 122.006 119.600 0.383 0.000 2.251 45 M HA 0.098 4.581 4.480 0.004 0.000 0.346 45 M C -0.771 175.708 176.300 0.298 0.000 1.499 45 M CA 0.861 56.402 55.300 0.402 0.000 1.128 45 M CB 0.233 33.060 32.600 0.379 0.000 1.809 45 M HN 0.369 nan 8.290 nan 0.000 0.464 46 E N 7.128 127.419 120.200 0.152 0.000 2.231 46 E HA 0.459 4.812 4.350 0.004 0.000 0.277 46 E C -2.435 174.166 176.600 0.002 0.000 0.999 46 E CA -2.076 54.288 56.400 -0.061 0.000 0.827 46 E CB 0.635 30.284 29.700 -0.085 0.000 1.101 46 E HN 0.484 nan 8.360 nan 0.000 0.393 47 P HA 0.117 nan 4.420 nan 0.000 0.275 47 P C -0.228 177.033 177.300 -0.064 0.000 1.227 47 P CA -0.295 62.827 63.100 0.038 0.000 0.781 47 P CB 0.971 32.638 31.700 -0.054 0.000 0.906 48 R N 0.874 121.318 120.500 -0.093 0.000 2.549 48 R HA 0.492 4.835 4.340 0.004 0.000 0.344 48 R C -0.026 176.158 176.300 -0.194 0.000 0.979 48 R CA -0.342 55.672 56.100 -0.144 0.000 1.140 48 R CB 0.604 30.806 30.300 -0.164 0.000 1.377 48 R HN 0.570 nan 8.270 nan 0.000 0.541 49 A N 0.476 123.125 122.820 -0.286 0.000 2.486 49 A HA 0.623 4.946 4.320 0.004 0.000 0.300 49 A C -2.249 175.048 177.584 -0.477 0.000 1.048 49 A CA -1.245 50.497 52.037 -0.492 0.000 0.696 49 A CB 1.891 20.298 19.000 -0.988 0.000 1.278 49 A HN -0.176 nan 8.150 nan 0.000 0.405 50 P HA -0.146 nan 4.420 nan 0.000 0.215 50 P C 1.258 178.521 177.300 -0.062 0.000 1.153 50 P CA 1.681 64.703 63.100 -0.130 0.000 0.853 50 P CB -0.061 31.631 31.700 -0.013 0.000 0.788 51 W N -0.165 121.183 121.300 0.079 0.000 2.961 51 W HA 0.104 4.767 4.660 0.004 0.000 0.240 51 W C 0.667 177.255 176.519 0.114 0.000 1.305 51 W CA 0.500 57.892 57.345 0.078 0.000 1.465 51 W CB -1.207 28.283 29.460 0.050 0.000 1.135 51 W HN -0.109 nan 8.180 nan 0.000 0.688 52 V N -2.089 117.855 119.914 0.050 0.000 3.565 52 V HA 0.096 4.218 4.120 0.004 0.000 0.260 52 V C 1.912 178.220 176.094 0.357 0.000 1.231 52 V CA 0.894 63.313 62.300 0.198 0.000 1.100 52 V CB -0.435 31.460 31.823 0.120 0.000 0.807 52 V HN 0.052 nan 8.190 nan 0.000 0.454 53 E N 0.637 120.990 120.200 0.255 0.000 2.160 53 E HA -0.171 4.182 4.350 0.004 0.000 0.195 53 E C 1.228 177.999 176.600 0.285 0.000 0.991 53 E CA 0.994 57.550 56.400 0.260 0.000 0.810 53 E CB 0.010 29.761 29.700 0.084 0.000 0.742 53 E HN 0.580 nan 8.360 nan 0.000 0.466 54 Q N 1.369 121.305 119.800 0.227 0.000 2.945 54 Q HA 0.059 4.401 4.340 0.004 0.000 0.323 54 Q C -0.715 175.401 176.000 0.194 0.000 1.188 54 Q CA 0.540 56.457 55.803 0.189 0.000 0.929 54 Q CB 0.207 29.034 28.738 0.148 0.000 1.531 54 Q HN 0.184 nan 8.270 nan 0.000 0.444 55 E N -0.159 120.214 120.200 0.288 0.000 2.266 55 E HA 0.423 4.775 4.350 0.004 0.000 0.268 55 E C 0.014 176.812 176.600 0.329 0.000 0.879 55 E CA -0.635 55.871 56.400 0.178 0.000 0.762 55 E CB 2.028 31.592 29.700 -0.227 0.000 1.199 55 E HN 0.349 nan 8.360 nan 0.000 0.422 56 G N 2.047 110.987 108.800 0.234 0.000 2.690 56 G HA2 0.086 4.049 3.960 0.004 0.000 0.239 56 G HA3 0.086 4.049 3.960 0.004 0.000 0.239 56 G C -1.682 173.457 174.900 0.398 0.000 1.233 56 G CA -0.702 44.560 45.100 0.270 0.000 0.847 56 G HN 0.280 nan 8.290 nan 0.000 0.588 57 P HA -0.019 nan 4.420 nan 0.000 0.221 57 P C 1.403 178.882 177.300 0.297 0.000 1.150 57 P CA 1.003 64.313 63.100 0.349 0.000 0.800 57 P CB 0.289 32.116 31.700 0.211 0.000 0.787 58 E N -1.277 119.059 120.200 0.228 0.000 2.106 58 E HA -0.225 4.127 4.350 0.004 0.000 0.192 58 E C 1.879 178.570 176.600 0.152 0.000 0.984 58 E CA 0.699 57.200 56.400 0.167 0.000 0.806 58 E CB -0.467 29.321 29.700 0.146 0.000 0.750 58 E HN 0.200 nan 8.360 nan 0.000 0.458 59 Y N -0.479 119.843 120.300 0.037 0.000 2.114 59 Y HA -0.236 4.316 4.550 0.005 0.000 0.284 59 Y C 1.508 177.304 175.900 -0.173 0.000 1.143 59 Y CA 2.104 60.126 58.100 -0.130 0.000 1.135 59 Y CB -0.507 37.793 38.460 -0.267 0.000 0.980 59 Y HN 0.101 nan 8.280 nan 0.000 0.499 60 W N 0.812 122.210 121.300 0.163 0.000 2.465 60 W HA -0.091 4.571 4.660 0.003 0.000 0.268 60 W C 1.930 178.433 176.519 -0.027 0.000 1.242 60 W CA 0.796 58.170 57.345 0.047 0.000 1.248 60 W CB -0.219 29.342 29.460 0.168 0.000 1.118 60 W HN 0.097 nan 8.180 nan 0.000 0.587 61 D N -0.170 120.336 120.400 0.176 0.000 2.117 61 D HA -0.146 4.496 4.640 0.004 0.000 0.198 61 D C 2.113 178.411 176.300 -0.003 0.000 0.982 61 D CA 1.163 55.218 54.000 0.092 0.000 0.828 61 D CB -0.401 40.453 40.800 0.091 0.000 0.967 61 D HN 0.128 nan 8.370 nan 0.000 0.464 62 R N 0.837 121.291 120.500 -0.076 0.000 2.062 62 R HA -0.113 4.229 4.340 0.004 0.000 0.231 62 R C 1.773 177.959 176.300 -0.191 0.000 1.136 62 R CA 1.054 57.074 56.100 -0.133 0.000 0.948 62 R CB 0.080 30.281 30.300 -0.164 0.000 0.845 62 R HN -0.014 nan 8.270 nan 0.000 0.430 63 E N 0.176 120.198 120.200 -0.298 0.000 2.097 63 E HA -0.175 4.178 4.350 0.004 0.000 0.196 63 E C 1.945 178.451 176.600 -0.158 0.000 1.000 63 E CA 1.920 58.156 56.400 -0.274 0.000 0.804 63 E CB -0.542 28.949 29.700 -0.348 0.000 0.740 63 E HN 0.405 nan 8.360 nan 0.000 0.454 64 T N 1.045 115.560 114.554 -0.065 0.000 2.777 64 T HA -0.090 4.263 4.350 0.004 0.000 0.266 64 T C 1.967 176.588 174.700 -0.132 0.000 1.040 64 T CA 1.034 63.106 62.100 -0.048 0.000 1.141 64 T CB -0.082 68.826 68.868 0.067 0.000 0.868 64 T HN 0.139 nan 8.240 nan 0.000 0.444 65 R N 1.081 121.518 120.500 -0.105 0.000 2.096 65 R HA -0.096 4.247 4.340 0.004 0.000 0.240 65 R C 2.462 178.655 176.300 -0.178 0.000 1.139 65 R CA 1.545 57.577 56.100 -0.114 0.000 0.952 65 R CB -0.304 29.945 30.300 -0.084 0.000 0.854 65 R HN 0.335 nan 8.270 nan 0.000 0.436 66 N N 0.161 118.741 118.700 -0.201 0.000 2.069 66 N HA -0.160 4.582 4.740 0.004 0.000 0.191 66 N C 1.734 177.029 175.510 -0.358 0.000 1.031 66 N CA 1.369 54.279 53.050 -0.233 0.000 0.852 66 N CB -0.177 38.190 38.487 -0.201 0.000 1.018 66 N HN 0.152 nan 8.380 nan 0.000 0.423 67 M N 1.259 120.567 119.600 -0.487 0.000 2.117 67 M HA -0.081 4.402 4.480 0.004 0.000 0.262 67 M C 1.820 177.641 176.300 -0.798 0.000 1.065 67 M CA 1.286 56.065 55.300 -0.869 0.000 1.114 67 M CB -0.862 30.807 32.600 -1.551 0.000 1.361 67 M HN 0.125 nan 8.290 nan 0.000 0.408 68 K N -0.043 120.069 120.400 -0.480 0.000 2.057 68 K HA -0.034 4.289 4.320 0.004 0.000 0.206 68 K C 2.127 178.580 176.600 -0.245 0.000 1.050 68 K CA 1.361 57.503 56.287 -0.242 0.000 0.935 68 K CB -0.227 32.209 32.500 -0.107 0.000 0.715 68 K HN 0.291 nan 8.250 nan 0.000 0.439 69 A N 1.770 124.436 122.820 -0.257 0.000 1.902 69 A HA -0.181 4.141 4.320 0.004 0.000 0.217 69 A C 1.929 179.341 177.584 -0.285 0.000 1.181 69 A CA 1.394 53.302 52.037 -0.214 0.000 0.623 69 A CB -0.255 18.639 19.000 -0.176 0.000 0.818 69 A HN 0.175 nan 8.150 nan 0.000 0.443 70 E N -0.341 119.581 120.200 -0.463 0.000 2.110 70 E HA -0.124 4.228 4.350 0.004 0.000 0.193 70 E C 2.055 178.205 176.600 -0.750 0.000 0.988 70 E CA 1.700 57.695 56.400 -0.674 0.000 0.804 70 E CB -0.694 28.308 29.700 -1.164 0.000 0.745 70 E HN 0.606 nan 8.360 nan 0.000 0.458 71 T N 1.633 115.782 114.554 -0.676 0.000 2.867 71 T HA -0.094 4.259 4.350 0.004 0.000 0.268 71 T C 1.780 176.401 174.700 -0.131 0.000 1.057 71 T CA 0.809 62.718 62.100 -0.317 0.000 1.136 71 T CB 0.044 68.877 68.868 -0.059 0.000 0.874 71 T HN 0.057 nan 8.240 nan 0.000 0.466 72 Q N 0.972 120.691 119.800 -0.136 0.000 2.187 72 Q HA 0.081 4.424 4.340 0.004 0.000 0.199 72 Q C 2.077 178.043 176.000 -0.056 0.000 0.957 72 Q CA 0.799 56.561 55.803 -0.068 0.000 0.857 72 Q CB -0.310 28.391 28.738 -0.063 0.000 0.929 72 Q HN 0.450 nan 8.270 nan 0.000 0.453 73 N N 0.913 119.561 118.700 -0.087 0.000 2.331 73 N HA -0.046 4.697 4.740 0.004 0.000 0.180 73 N C 1.650 177.154 175.510 -0.010 0.000 1.019 73 N CA 0.975 53.998 53.050 -0.045 0.000 0.881 73 N CB -0.160 38.297 38.487 -0.049 0.000 0.972 73 N HN 0.183 nan 8.380 nan 0.000 0.435 74 A N 2.158 124.968 122.820 -0.016 0.000 1.884 74 A HA -0.153 4.170 4.320 0.004 0.000 0.219 74 A C -0.196 177.426 177.584 0.064 0.000 1.197 74 A CA 1.752 53.825 52.037 0.061 0.000 0.637 74 A CB -1.680 17.388 19.000 0.114 0.000 0.827 74 A HN 0.218 nan 8.150 nan 0.000 0.450 75 P HA -0.118 nan 4.420 nan 0.000 0.215 75 P C 1.620 178.933 177.300 0.022 0.000 1.153 75 P CA 1.674 64.801 63.100 0.045 0.000 0.853 75 P CB -0.219 31.503 31.700 0.038 0.000 0.788 76 V N -0.083 119.837 119.914 0.009 0.000 2.358 76 V HA -0.222 3.901 4.120 0.004 0.000 0.246 76 V C 2.169 178.248 176.094 -0.026 0.000 1.047 76 V CA 1.925 64.219 62.300 -0.010 0.000 1.035 76 V CB -1.362 30.458 31.823 -0.005 0.000 0.658 76 V HN 0.102 nan 8.190 nan 0.000 0.452 77 N N 0.586 119.287 118.700 0.002 0.000 2.069 77 N HA -0.130 4.613 4.740 0.004 0.000 0.191 77 N C 1.799 177.278 175.510 -0.052 0.000 1.031 77 N CA 1.512 54.560 53.050 -0.003 0.000 0.852 77 N CB -0.530 37.995 38.487 0.063 0.000 1.018 77 N HN 0.397 nan 8.380 nan 0.000 0.423 78 L N 0.581 121.806 121.223 0.004 0.000 2.083 78 L HA -0.061 4.281 4.340 0.004 0.000 0.209 78 L C 2.597 179.436 176.870 -0.053 0.000 1.083 78 L CA 0.866 55.719 54.840 0.023 0.000 0.752 78 L CB -0.247 41.868 42.059 0.094 0.000 0.899 78 L HN 0.123 nan 8.230 nan 0.000 0.433 79 R N 0.566 121.027 120.500 -0.066 0.000 2.115 79 R HA -0.092 4.251 4.340 0.004 0.000 0.226 79 R C 1.758 177.930 176.300 -0.213 0.000 1.100 79 R CA 1.378 57.420 56.100 -0.096 0.000 0.980 79 R CB -0.408 29.857 30.300 -0.057 0.000 0.875 79 R HN 0.531 nan 8.270 nan 0.000 0.445 80 N N 0.019 118.551 118.700 -0.280 0.000 2.080 80 N HA -0.164 4.579 4.740 0.004 0.000 0.189 80 N C 1.775 176.671 175.510 -1.023 0.000 1.036 80 N CA 1.092 53.819 53.050 -0.538 0.000 0.846 80 N CB -0.085 38.170 38.487 -0.386 0.000 1.015 80 N HN 0.002 nan 8.380 nan 0.000 0.423 81 L N 1.304 122.066 121.223 -0.768 0.000 2.131 81 L HA -0.084 4.259 4.340 0.004 0.000 0.210 81 L C 2.375 178.960 176.870 -0.475 0.000 1.092 81 L CA 1.138 55.533 54.840 -0.741 0.000 0.759 81 L CB -0.419 41.173 42.059 -0.779 0.000 0.903 81 L HN 0.152 nan 8.230 nan 0.000 0.435 82 R N -0.248 120.048 120.500 -0.340 0.000 2.152 82 R HA -0.124 4.218 4.340 0.004 0.000 0.232 82 R C 2.053 178.262 176.300 -0.152 0.000 1.117 82 R CA 1.321 57.309 56.100 -0.187 0.000 0.981 82 R CB -0.420 29.803 30.300 -0.128 0.000 0.870 82 R HN 0.482 nan 8.270 nan 0.000 0.451 83 G N -0.721 107.911 108.800 -0.280 0.000 2.396 83 G HA2 -0.212 3.751 3.960 0.004 0.000 0.214 83 G HA3 -0.212 3.751 3.960 0.004 0.000 0.214 83 G C 0.939 175.772 174.900 -0.113 0.000 1.166 83 G CA 0.117 45.098 45.100 -0.199 0.000 0.793 83 G HN 0.266 nan 8.290 nan 0.000 0.533 84 Y N -0.142 120.034 120.300 -0.207 0.000 2.274 84 Y HA -0.007 4.546 4.550 0.004 0.000 0.290 84 Y C 1.794 177.456 175.900 -0.396 0.000 1.145 84 Y CA -0.040 57.848 58.100 -0.354 0.000 1.203 84 Y CB -0.677 37.458 38.460 -0.541 0.000 0.984 84 Y HN 0.294 nan 8.280 nan 0.000 0.533 85 Y N -0.338 119.995 120.300 0.054 0.000 2.524 85 Y HA 0.167 4.719 4.550 0.004 0.000 0.266 85 Y C 1.045 176.966 175.900 0.035 0.000 1.180 85 Y CA -0.531 57.601 58.100 0.052 0.000 1.244 85 Y CB -0.444 38.055 38.460 0.065 0.000 1.125 85 Y HN 0.094 nan 8.280 nan 0.000 0.524 86 N N 1.138 119.904 118.700 0.110 0.000 2.708 86 N HA -0.258 4.485 4.740 0.004 0.000 0.249 86 N C -0.605 174.958 175.510 0.088 0.000 1.097 86 N CA 0.692 53.788 53.050 0.076 0.000 0.710 86 N CB -0.944 37.586 38.487 0.072 0.000 1.032 86 N HN 0.507 nan 8.380 nan 0.000 0.551 87 Q N -0.180 119.676 119.800 0.094 0.000 2.306 87 Q HA 0.303 4.645 4.340 0.004 0.000 0.241 87 Q C 0.228 176.277 176.000 0.081 0.000 0.948 87 Q CA -0.190 55.673 55.803 0.099 0.000 0.886 87 Q CB 1.035 29.813 28.738 0.067 0.000 1.227 87 Q HN 0.349 nan 8.270 nan 0.000 0.457 88 S N 0.887 116.652 115.700 0.109 0.000 2.564 88 S HA 0.006 4.478 4.470 0.004 0.000 0.278 88 S C -0.185 174.475 174.600 0.100 0.000 1.333 88 S CA -0.737 57.516 58.200 0.088 0.000 1.048 88 S CB 0.428 63.677 63.200 0.082 0.000 0.900 88 S HN 0.496 nan 8.310 nan 0.000 0.505 89 E N 3.150 123.391 120.200 0.068 0.000 2.705 89 E HA 0.393 4.746 4.350 0.004 0.000 0.272 89 E C 0.467 177.110 176.600 0.071 0.000 1.528 89 E CA 0.280 56.721 56.400 0.067 0.000 1.750 89 E CB -0.481 29.243 29.700 0.040 0.000 1.439 89 E HN 0.540 nan 8.360 nan 0.000 0.449 90 A N -0.175 122.697 122.820 0.086 0.000 2.377 90 A HA 0.492 4.815 4.320 0.004 0.000 0.209 90 A C 1.136 178.760 177.584 0.066 0.000 1.359 90 A CA 0.147 52.224 52.037 0.066 0.000 1.026 90 A CB 0.400 19.429 19.000 0.049 0.000 1.224 90 A HN 0.375 nan 8.150 nan 0.000 0.528 91 G N -0.158 108.698 108.800 0.094 0.000 2.488 91 G HA2 0.494 4.457 3.960 0.004 0.000 0.318 91 G HA3 0.494 4.457 3.960 0.004 0.000 0.318 91 G C -0.362 174.518 174.900 -0.034 0.000 1.188 91 G CA -0.131 44.977 45.100 0.014 0.000 0.944 91 G HN 0.138 nan 8.290 nan 0.000 0.495 92 S N -0.022 115.548 115.700 -0.216 0.000 2.554 92 S HA 0.593 5.066 4.470 0.004 0.000 0.278 92 S C -0.555 173.723 174.600 -0.535 0.000 1.242 92 S CA -0.481 57.596 58.200 -0.205 0.000 1.051 92 S CB 0.778 63.900 63.200 -0.131 0.000 0.986 92 S HN 0.580 nan 8.310 nan 0.000 0.502 93 H N 0.129 119.180 119.070 -0.031 0.000 2.990 93 H HA 0.510 5.069 4.556 0.004 0.000 0.343 93 H C -0.994 174.286 175.328 -0.079 0.000 1.270 93 H CA -0.616 55.367 56.048 -0.109 0.000 1.118 93 H CB 1.985 31.715 29.762 -0.053 0.000 1.861 93 H HN 0.483 nan 8.280 nan 0.000 0.544 94 T N 2.062 116.595 114.554 -0.035 0.000 2.916 94 T HA 0.471 4.824 4.350 0.004 0.000 0.298 94 T C 0.004 174.744 174.700 0.067 0.000 1.031 94 T CA -0.593 61.514 62.100 0.011 0.000 0.993 94 T CB 1.218 70.067 68.868 -0.032 0.000 1.045 94 T HN 0.286 nan 8.240 nan 0.000 0.454 95 I N 3.059 123.721 120.570 0.154 0.000 2.389 95 I HA 0.387 4.559 4.170 0.004 0.000 0.288 95 I C -0.076 176.150 176.117 0.182 0.000 0.999 95 I CA -0.744 60.672 61.300 0.192 0.000 1.129 95 I CB 1.814 39.935 38.000 0.201 0.000 1.288 95 I HN 0.424 nan 8.210 nan 0.000 0.444 96 Q N 5.518 125.424 119.800 0.175 0.000 2.306 96 Q HA 0.655 4.998 4.340 0.004 0.000 0.265 96 Q C -0.741 175.380 176.000 0.202 0.000 1.022 96 Q CA -0.881 55.033 55.803 0.186 0.000 0.853 96 Q CB 3.078 31.907 28.738 0.153 0.000 1.327 96 Q HN 0.450 nan 8.270 nan 0.000 0.449 97 R N 1.961 122.582 120.500 0.202 0.000 2.574 97 R HA 0.495 4.837 4.340 0.004 0.000 0.288 97 R C -1.660 174.638 176.300 -0.003 0.000 1.004 97 R CA -0.489 55.671 56.100 0.099 0.000 0.895 97 R CB 1.412 31.755 30.300 0.070 0.000 1.191 97 R HN 0.514 nan 8.270 nan 0.000 0.444 98 M N 5.967 125.539 119.600 -0.048 0.000 2.197 98 M HA 0.332 4.815 4.480 0.004 0.000 0.301 98 M C -1.977 174.275 176.300 -0.080 0.000 0.987 98 M CA -0.651 54.535 55.300 -0.190 0.000 0.921 98 M CB 1.484 34.007 32.600 -0.129 0.000 1.569 98 M HN 0.737 nan 8.290 nan 0.000 0.431 99 Y N 2.111 122.296 120.300 -0.192 0.000 2.644 99 Y HA 0.954 5.506 4.550 0.004 0.000 0.338 99 Y C -0.425 175.580 175.900 0.173 0.000 1.119 99 Y CA -0.455 57.685 58.100 0.067 0.000 1.060 99 Y CB 1.310 39.827 38.460 0.095 0.000 1.294 99 Y HN 0.929 nan 8.280 nan 0.000 0.472 100 G N -0.671 108.435 108.800 0.510 0.000 2.359 100 G HA2 0.416 4.379 3.960 0.004 0.000 0.293 100 G HA3 0.416 4.379 3.960 0.004 0.000 0.293 100 G C -1.684 173.494 174.900 0.464 0.000 1.300 100 G CA -0.548 44.807 45.100 0.425 0.000 0.888 100 G HN 1.565 nan 8.290 nan 0.000 0.541 101 c N -0.773 118.038 118.600 0.351 0.000 2.634 101 c HA 0.877 5.449 4.570 0.004 0.000 0.313 101 c C -1.041 173.199 174.090 0.250 0.000 1.198 101 c CA -1.299 55.190 56.329 0.266 0.000 1.605 101 c CB 1.664 44.271 42.510 0.161 0.000 2.196 101 c HN 0.671 nan 8.230 nan 0.000 0.486 102 D N 1.753 122.281 120.400 0.212 0.000 2.256 102 D HA 0.517 5.160 4.640 0.004 0.000 0.240 102 D C -0.715 175.654 176.300 0.116 0.000 1.062 102 D CA -0.023 54.087 54.000 0.182 0.000 0.832 102 D CB 1.832 42.751 40.800 0.198 0.000 1.135 102 D HN 0.648 nan 8.370 nan 0.000 0.484 103 L N 2.585 123.881 121.223 0.122 0.000 2.265 103 L HA 0.587 4.930 4.340 0.004 0.000 0.289 103 L C 0.434 177.355 176.870 0.084 0.000 1.033 103 L CA -0.260 54.637 54.840 0.096 0.000 0.814 103 L CB 1.040 43.165 42.059 0.111 0.000 1.203 103 L HN 0.348 nan 8.230 nan 0.000 0.423 104 G N 4.779 113.610 108.800 0.052 0.000 2.599 104 G HA2 0.386 4.348 3.960 0.004 0.000 0.264 104 G HA3 0.386 4.348 3.960 0.004 0.000 0.264 104 G C -1.937 172.985 174.900 0.037 0.000 1.200 104 G CA -0.985 44.136 45.100 0.035 0.000 0.896 104 G HN 0.649 nan 8.290 nan 0.000 0.536 105 P HA -0.058 nan 4.420 nan 0.000 0.221 105 P C 1.182 178.492 177.300 0.016 0.000 1.145 105 P CA 1.281 64.395 63.100 0.023 0.000 0.795 105 P CB 0.209 31.914 31.700 0.008 0.000 0.775 106 D N -1.664 118.742 120.400 0.010 0.000 2.323 106 D HA 0.021 4.664 4.640 0.004 0.000 0.209 106 D C 1.473 177.773 176.300 -0.000 0.000 0.973 106 D CA 1.007 55.009 54.000 0.002 0.000 0.874 106 D CB -0.899 39.900 40.800 -0.002 0.000 0.930 106 D HN 0.214 nan 8.370 nan 0.000 0.521 107 G N 0.321 109.125 108.800 0.007 0.000 2.141 107 G HA2 -0.287 3.676 3.960 0.004 0.000 0.231 107 G HA3 -0.287 3.676 3.960 0.004 0.000 0.231 107 G C 0.267 175.163 174.900 -0.007 0.000 0.984 107 G CA 0.127 45.226 45.100 -0.001 0.000 0.660 107 G HN 0.567 nan 8.290 nan 0.000 0.525 108 R N -1.059 119.440 120.500 -0.003 0.000 2.875 108 R HA 0.727 5.070 4.340 0.004 0.000 0.251 108 R C -0.009 176.291 176.300 -0.000 0.000 1.123 108 R CA -1.145 54.950 56.100 -0.008 0.000 1.064 108 R CB 0.753 31.046 30.300 -0.012 0.000 1.205 108 R HN 0.227 nan 8.270 nan 0.000 0.503 109 L N 3.065 124.284 121.223 -0.006 0.000 2.597 109 L HA 0.002 4.345 4.340 0.004 0.000 0.271 109 L C 0.542 177.410 176.870 -0.003 0.000 1.157 109 L CA 0.476 55.315 54.840 -0.002 0.000 0.928 109 L CB 0.500 42.551 42.059 -0.014 0.000 1.216 109 L HN 0.666 nan 8.230 nan 0.000 0.481 110 L N 4.966 126.195 121.223 0.011 0.000 2.127 110 L HA 0.246 4.589 4.340 0.004 0.000 0.203 110 L C 0.848 177.708 176.870 -0.017 0.000 1.080 110 L CA 1.043 55.887 54.840 0.007 0.000 0.768 110 L CB -0.230 41.846 42.059 0.029 0.000 0.924 110 L HN 0.825 nan 8.230 nan 0.000 0.444 111 R N -1.771 118.713 120.500 -0.028 0.000 2.634 111 R HA 0.527 4.870 4.340 0.004 0.000 0.263 111 R C -1.159 175.015 176.300 -0.211 0.000 1.060 111 R CA -0.152 55.861 56.100 -0.145 0.000 0.898 111 R CB 1.038 31.229 30.300 -0.180 0.000 1.253 111 R HN 0.132 nan 8.270 nan 0.000 0.461 112 G N 1.595 110.187 108.800 -0.346 0.000 2.498 112 G HA2 0.670 4.633 3.960 0.004 0.000 0.312 112 G HA3 0.670 4.633 3.960 0.004 0.000 0.312 112 G C -1.860 172.786 174.900 -0.423 0.000 1.230 112 G CA -0.393 44.581 45.100 -0.209 0.000 0.968 112 G HN 0.368 nan 8.290 nan 0.000 0.481 113 Y N -1.123 119.327 120.300 0.250 0.000 2.524 113 Y HA 0.612 5.165 4.550 0.004 0.000 0.347 113 Y C -0.354 175.797 175.900 0.418 0.000 1.005 113 Y CA -0.833 57.423 58.100 0.260 0.000 1.025 113 Y CB 2.956 41.525 38.460 0.181 0.000 1.275 113 Y HN 0.791 nan 8.280 nan 0.000 0.460 114 H N 1.882 121.170 119.070 0.364 0.000 3.225 114 H HA 0.295 4.853 4.556 0.004 0.000 0.338 114 H C -1.766 173.747 175.328 0.308 0.000 1.433 114 H CA -0.502 55.694 56.048 0.246 0.000 1.648 114 H CB 0.624 30.297 29.762 -0.149 0.000 2.064 114 H HN 0.683 nan 8.280 nan 0.000 0.587 115 Q N 2.721 122.677 119.800 0.260 0.000 2.372 115 Q HA 0.714 5.057 4.340 0.004 0.000 0.273 115 Q C -1.311 174.832 176.000 0.239 0.000 1.078 115 Q CA -1.292 54.704 55.803 0.322 0.000 0.806 115 Q CB 2.854 31.763 28.738 0.286 0.000 1.332 115 Q HN 0.359 nan 8.270 nan 0.000 0.435 116 S N 0.297 116.196 115.700 0.331 0.000 2.600 116 S HA 0.937 5.410 4.470 0.004 0.000 0.300 116 S C -1.182 173.615 174.600 0.328 0.000 1.087 116 S CA -0.652 57.736 58.200 0.315 0.000 0.965 116 S CB 1.858 65.303 63.200 0.408 0.000 1.089 116 S HN 0.815 nan 8.310 nan 0.000 0.496 117 A N 1.199 124.182 122.820 0.273 0.000 2.475 117 A HA 0.731 5.054 4.320 0.004 0.000 0.301 117 A C -2.074 175.656 177.584 0.243 0.000 1.059 117 A CA -0.517 51.680 52.037 0.267 0.000 0.710 117 A CB 1.092 20.203 19.000 0.186 0.000 1.288 117 A HN 0.754 nan 8.150 nan 0.000 0.408 118 Y N 1.669 122.023 120.300 0.090 0.000 2.345 118 Y HA 0.424 4.976 4.550 0.004 0.000 0.331 118 Y C -0.159 175.753 175.900 0.020 0.000 0.959 118 Y CA -0.800 57.296 58.100 -0.007 0.000 1.204 118 Y CB 0.724 39.135 38.460 -0.082 0.000 1.135 118 Y HN 0.881 nan 8.280 nan 0.000 0.477 119 D N 4.446 124.631 120.400 -0.359 0.000 2.870 119 D HA -0.185 4.458 4.640 0.004 0.000 0.228 119 D C 1.144 177.371 176.300 -0.121 0.000 1.147 119 D CA 1.813 55.627 54.000 -0.310 0.000 0.757 119 D CB -1.215 39.311 40.800 -0.457 0.000 1.091 119 D HN 1.200 nan 8.370 nan 0.000 0.429 120 G N -0.891 107.887 108.800 -0.037 0.000 2.175 120 G HA2 -0.329 3.634 3.960 0.004 0.000 0.244 120 G HA3 -0.329 3.634 3.960 0.004 0.000 0.244 120 G C 0.299 175.224 174.900 0.041 0.000 0.982 120 G CA 0.561 45.664 45.100 0.005 0.000 0.641 120 G HN 0.434 nan 8.290 nan 0.000 0.527 121 K N 0.846 121.286 120.400 0.068 0.000 2.207 121 K HA 0.378 4.701 4.320 0.004 0.000 0.255 121 K C -0.697 176.008 176.600 0.176 0.000 0.941 121 K CA -0.971 55.380 56.287 0.106 0.000 0.825 121 K CB 0.996 33.554 32.500 0.096 0.000 1.119 121 K HN 0.066 nan 8.250 nan 0.000 0.430 122 D N 1.981 122.479 120.400 0.162 0.000 2.586 122 D HA -0.133 4.509 4.640 0.004 0.000 0.234 122 D C 0.203 176.660 176.300 0.261 0.000 1.132 122 D CA 0.825 54.942 54.000 0.195 0.000 0.860 122 D CB 0.342 41.230 40.800 0.147 0.000 1.159 122 D HN 0.483 nan 8.370 nan 0.000 0.490 123 Y N 3.174 123.569 120.300 0.159 0.000 2.624 123 Y HA 0.377 4.929 4.550 0.005 0.000 0.260 123 Y C 0.252 176.215 175.900 0.105 0.000 1.090 123 Y CA 0.104 58.296 58.100 0.153 0.000 1.347 123 Y CB 0.574 39.144 38.460 0.183 0.000 1.349 123 Y HN 0.425 nan 8.280 nan 0.000 0.502 124 I N 0.712 121.376 120.570 0.156 0.000 2.802 124 I HA 0.672 4.844 4.170 0.004 0.000 0.298 124 I C -1.854 174.472 176.117 0.347 0.000 1.176 124 I CA -1.031 60.312 61.300 0.071 0.000 1.025 124 I CB 2.096 39.989 38.000 -0.179 0.000 1.243 124 I HN 0.212 nan 8.210 nan 0.000 0.424 125 A N 6.146 129.225 122.820 0.432 0.000 2.488 125 A HA 0.610 4.932 4.320 0.004 0.000 0.298 125 A C -1.774 176.148 177.584 0.563 0.000 1.044 125 A CA -0.512 51.833 52.037 0.513 0.000 0.693 125 A CB 1.595 20.788 19.000 0.321 0.000 1.272 125 A HN 0.644 nan 8.150 nan 0.000 0.402 126 L N 2.184 123.667 121.223 0.433 0.000 2.410 126 L HA 0.276 4.619 4.340 0.004 0.000 0.273 126 L C 0.228 177.062 176.870 -0.060 0.000 1.152 126 L CA 0.087 54.825 54.840 -0.169 0.000 0.855 126 L CB 0.097 41.930 42.059 -0.376 0.000 1.129 126 L HN 0.737 nan 8.230 nan 0.000 0.463 127 N N 2.877 121.489 118.700 -0.148 0.000 2.317 127 N HA -0.008 4.735 4.740 0.004 0.000 0.245 127 N C 0.616 176.069 175.510 -0.096 0.000 1.294 127 N CA -0.160 52.846 53.050 -0.074 0.000 0.924 127 N CB 0.378 38.821 38.487 -0.073 0.000 1.186 127 N HN 0.701 nan 8.380 nan 0.000 0.495 128 E N -0.106 120.051 120.200 -0.070 0.000 2.338 128 E HA -0.168 4.185 4.350 0.004 0.000 0.197 128 E C 0.179 176.723 176.600 -0.093 0.000 1.007 128 E CA 0.805 57.150 56.400 -0.091 0.000 0.849 128 E CB 0.098 29.757 29.700 -0.068 0.000 0.774 128 E HN 0.525 nan 8.360 nan 0.000 0.506 129 D N -0.040 120.305 120.400 -0.090 0.000 2.355 129 D HA -0.137 4.505 4.640 0.004 0.000 0.218 129 D C 1.076 177.310 176.300 -0.109 0.000 1.004 129 D CA 0.204 54.153 54.000 -0.087 0.000 0.880 129 D CB -0.320 40.435 40.800 -0.074 0.000 0.911 129 D HN 0.331 nan 8.370 nan 0.000 0.528 130 L N -1.546 119.589 121.223 -0.146 0.000 4.179 130 L HA -0.302 4.041 4.340 0.004 0.000 0.418 130 L C 1.078 177.819 176.870 -0.216 0.000 1.168 130 L CA 0.668 55.404 54.840 -0.175 0.000 0.972 130 L CB -1.563 40.440 42.059 -0.093 0.000 2.005 130 L HN 0.167 nan 8.230 nan 0.000 0.935 131 R N -0.963 119.404 120.500 -0.223 0.000 2.521 131 R HA 0.225 4.568 4.340 0.004 0.000 0.289 131 R C 0.443 176.609 176.300 -0.224 0.000 0.936 131 R CA 0.747 56.737 56.100 -0.185 0.000 1.089 131 R CB 1.098 31.337 30.300 -0.102 0.000 1.348 131 R HN 0.476 nan 8.270 nan 0.000 0.536 132 S N -1.335 114.170 115.700 -0.325 0.000 2.607 132 S HA 0.545 5.018 4.470 0.004 0.000 0.273 132 S C -1.400 172.964 174.600 -0.392 0.000 1.148 132 S CA -1.020 57.023 58.200 -0.262 0.000 0.833 132 S CB 1.355 64.503 63.200 -0.086 0.000 1.130 132 S HN 0.175 nan 8.310 nan 0.000 0.470 133 W N 0.217 121.539 121.300 0.035 0.000 2.647 133 W HA 0.650 5.312 4.660 0.004 0.000 0.353 133 W C -0.408 176.121 176.519 0.017 0.000 1.080 133 W CA -0.586 56.787 57.345 0.047 0.000 1.208 133 W CB 2.166 31.662 29.460 0.059 0.000 1.396 133 W HN 0.593 nan 8.180 nan 0.000 0.573 134 T N 2.342 117.077 114.554 0.301 0.000 2.912 134 T HA 0.569 4.921 4.350 0.004 0.000 0.326 134 T C -0.318 174.438 174.700 0.093 0.000 1.080 134 T CA -0.469 61.722 62.100 0.152 0.000 1.000 134 T CB 0.424 69.363 68.868 0.118 0.000 1.008 134 T HN 0.487 nan 8.240 nan 0.000 0.473 135 A N 2.120 124.940 122.820 0.001 0.000 2.331 135 A HA 0.759 5.082 4.320 0.004 0.000 0.283 135 A C 1.417 178.939 177.584 -0.104 0.000 1.142 135 A CA -0.404 51.553 52.037 -0.134 0.000 0.812 135 A CB 0.418 19.285 19.000 -0.221 0.000 1.074 135 A HN 0.924 nan 8.150 nan 0.000 0.497 136 A N 1.776 124.515 122.820 -0.136 0.000 2.016 136 A HA 0.322 4.645 4.320 0.004 0.000 0.217 136 A C 0.599 178.163 177.584 -0.034 0.000 1.162 136 A CA 1.690 53.702 52.037 -0.042 0.000 0.662 136 A CB -0.372 18.639 19.000 0.019 0.000 0.812 136 A HN 0.993 nan 8.150 nan 0.000 0.450 137 D N -4.709 115.635 120.400 -0.094 0.000 2.713 137 D HA 0.228 4.871 4.640 0.004 0.000 0.306 137 D C 0.276 176.490 176.300 -0.142 0.000 1.299 137 D CA -0.686 53.278 54.000 -0.061 0.000 0.823 137 D CB -0.250 40.574 40.800 0.041 0.000 1.353 137 D HN -0.197 nan 8.370 nan 0.000 0.447 138 M N 0.030 119.558 119.600 -0.120 0.000 2.446 138 M HA 0.076 4.558 4.480 0.004 0.000 0.263 138 M C 1.715 177.846 176.300 -0.280 0.000 1.066 138 M CA 1.299 56.496 55.300 -0.172 0.000 1.087 138 M CB -1.318 31.208 32.600 -0.123 0.000 1.406 138 M HN 0.671 nan 8.290 nan 0.000 0.459 139 A N 0.019 122.654 122.820 -0.309 0.000 1.855 139 A HA 0.127 4.450 4.320 0.004 0.000 0.213 139 A C 2.372 179.632 177.584 -0.541 0.000 1.195 139 A CA 1.565 53.309 52.037 -0.489 0.000 0.610 139 A CB -0.828 17.757 19.000 -0.691 0.000 0.837 139 A HN 0.431 nan 8.150 nan 0.000 0.444 140 A N -0.867 121.634 122.820 -0.532 0.000 2.019 140 A HA -0.202 4.120 4.320 0.004 0.000 0.219 140 A C 2.033 179.234 177.584 -0.638 0.000 1.164 140 A CA 1.736 53.225 52.037 -0.913 0.000 0.644 140 A CB -0.510 17.775 19.000 -1.191 0.000 0.805 140 A HN 0.633 nan 8.150 nan 0.000 0.449 141 Q N -0.391 119.127 119.800 -0.470 0.000 2.291 141 Q HA -0.114 4.229 4.340 0.004 0.000 0.205 141 Q C 1.540 177.289 176.000 -0.417 0.000 0.970 141 Q CA 1.038 56.617 55.803 -0.374 0.000 0.876 141 Q CB -0.057 28.527 28.738 -0.256 0.000 0.935 141 Q HN 0.645 nan 8.270 nan 0.000 0.455 142 N N -0.660 117.707 118.700 -0.556 0.000 2.120 142 N HA -0.111 4.632 4.740 0.004 0.000 0.188 142 N C 1.564 176.752 175.510 -0.536 0.000 1.024 142 N CA 1.644 54.322 53.050 -0.622 0.000 0.852 142 N CB -0.336 37.456 38.487 -1.158 0.000 1.003 142 N HN 0.175 nan 8.380 nan 0.000 0.424 143 T N 1.060 115.257 114.554 -0.595 0.000 2.777 143 T HA -0.140 4.213 4.350 0.004 0.000 0.266 143 T C 1.897 176.074 174.700 -0.872 0.000 1.040 143 T CA 0.999 62.679 62.100 -0.699 0.000 1.141 143 T CB -0.147 68.280 68.868 -0.736 0.000 0.868 143 T HN 0.337 nan 8.240 nan 0.000 0.444 144 Q N 0.660 120.036 119.800 -0.706 0.000 2.061 144 Q HA -0.204 4.139 4.340 0.004 0.000 0.204 144 Q C 2.439 178.250 176.000 -0.315 0.000 0.984 144 Q CA 1.516 56.994 55.803 -0.543 0.000 0.846 144 Q CB -0.032 28.506 28.738 -0.334 0.000 0.902 144 Q HN 0.207 nan 8.270 nan 0.000 0.421 145 R N 0.450 120.793 120.500 -0.262 0.000 2.103 145 R HA -0.132 4.211 4.340 0.004 0.000 0.242 145 R C 2.179 178.414 176.300 -0.109 0.000 1.142 145 R CA 1.990 57.998 56.100 -0.153 0.000 0.960 145 R CB -0.049 30.156 30.300 -0.157 0.000 0.858 145 R HN 0.253 nan 8.270 nan 0.000 0.439 146 K N -1.396 118.907 120.400 -0.162 0.000 2.001 146 K HA -0.143 4.180 4.320 0.004 0.000 0.208 146 K C 1.802 178.470 176.600 0.113 0.000 1.048 146 K CA 1.412 57.674 56.287 -0.042 0.000 0.932 146 K CB -0.183 32.281 32.500 -0.059 0.000 0.715 146 K HN 0.211 nan 8.250 nan 0.000 0.437 147 W N 1.879 123.060 121.300 -0.199 0.000 2.465 147 W HA -0.035 4.628 4.660 0.004 0.000 0.268 147 W C 1.613 178.102 176.519 -0.050 0.000 1.242 147 W CA 0.447 57.666 57.345 -0.210 0.000 1.248 147 W CB -0.550 28.581 29.460 -0.549 0.000 1.118 147 W HN 0.249 nan 8.180 nan 0.000 0.587 148 E N -0.120 120.181 120.200 0.168 0.000 2.112 148 E HA -0.063 4.290 4.350 0.004 0.000 0.190 148 E C 2.359 179.031 176.600 0.120 0.000 0.979 148 E CA 1.119 57.628 56.400 0.182 0.000 0.814 148 E CB -0.275 29.504 29.700 0.133 0.000 0.762 148 E HN 0.087 nan 8.360 nan 0.000 0.460 149 A N 1.331 124.199 122.820 0.081 0.000 1.933 149 A HA -0.053 4.270 4.320 0.004 0.000 0.218 149 A C 2.243 179.864 177.584 0.063 0.000 1.175 149 A CA 1.557 53.629 52.037 0.057 0.000 0.628 149 A CB -0.331 18.690 19.000 0.036 0.000 0.814 149 A HN 0.256 nan 8.150 nan 0.000 0.444 150 A N -1.403 121.466 122.820 0.082 0.000 2.251 150 A HA 0.428 4.751 4.320 0.004 0.000 0.209 150 A C 1.606 179.228 177.584 0.063 0.000 1.187 150 A CA 0.986 53.061 52.037 0.063 0.000 0.823 150 A CB -1.069 17.965 19.000 0.058 0.000 0.846 150 A HN 1.865 nan 8.150 nan 0.000 0.486 151 G N 0.122 108.979 108.800 0.095 0.000 2.338 151 G HA2 -0.298 3.664 3.960 0.004 0.000 0.296 151 G HA3 -0.298 3.664 3.960 0.004 0.000 0.296 151 G C 0.468 175.429 174.900 0.102 0.000 1.040 151 G CA 0.820 45.980 45.100 0.100 0.000 1.004 151 G HN 0.532 nan 8.290 nan 0.000 0.509 152 E N -0.219 120.070 120.200 0.148 0.000 2.216 152 E HA 0.305 4.658 4.350 0.004 0.000 0.192 152 E C 2.668 179.383 176.600 0.192 0.000 0.988 152 E CA 1.769 58.222 56.400 0.090 0.000 0.834 152 E CB -0.332 29.319 29.700 -0.080 0.000 0.772 152 E HN 0.847 nan 8.360 nan 0.000 0.479 153 A N 1.188 124.195 122.820 0.312 0.000 1.842 153 A HA -0.239 4.083 4.320 0.004 0.000 0.217 153 A C 1.241 178.810 177.584 -0.025 0.000 1.206 153 A CA 1.764 53.811 52.037 0.017 0.000 0.630 153 A CB -1.017 17.933 19.000 -0.083 0.000 0.839 153 A HN 0.503 nan 8.150 nan 0.000 0.447 154 E N -1.584 118.621 120.200 0.008 0.000 2.409 154 E HA 0.258 4.611 4.350 0.004 0.000 0.257 154 E C 0.357 176.977 176.600 0.034 0.000 1.150 154 E CA 0.300 56.707 56.400 0.011 0.000 0.942 154 E CB 0.374 30.080 29.700 0.010 0.000 0.979 154 E HN 0.584 nan 8.360 nan 0.000 0.447 155 Q N -0.686 119.133 119.800 0.032 0.000 2.360 155 Q HA -0.374 3.968 4.340 0.004 0.000 0.192 155 Q C 0.150 176.185 176.000 0.059 0.000 0.615 155 Q CA 1.830 57.654 55.803 0.034 0.000 1.355 155 Q CB -1.689 27.059 28.738 0.017 0.000 1.324 155 Q HN 0.918 nan 8.270 nan 0.000 0.885 156 H N -0.749 118.301 119.070 -0.033 0.000 3.091 156 H HA 0.362 4.920 4.556 0.004 0.000 0.249 156 H C 1.712 177.077 175.328 0.063 0.000 0.985 156 H CA 0.573 56.607 56.048 -0.024 0.000 1.177 156 H CB 0.253 29.933 29.762 -0.136 0.000 1.456 156 H HN 0.255 nan 8.280 nan 0.000 0.467 157 R N -0.024 120.504 120.500 0.046 0.000 2.081 157 R HA -0.100 4.243 4.340 0.004 0.000 0.235 157 R C 1.273 177.569 176.300 -0.006 0.000 1.131 157 R CA 1.959 58.060 56.100 0.001 0.000 0.960 157 R CB -0.201 30.089 30.300 -0.016 0.000 0.856 157 R HN 0.295 nan 8.270 nan 0.000 0.436 158 T N 0.261 114.822 114.554 0.012 0.000 2.746 158 T HA -0.212 4.140 4.350 0.004 0.000 0.267 158 T C 1.381 176.095 174.700 0.022 0.000 1.039 158 T CA 1.685 63.794 62.100 0.015 0.000 1.142 158 T CB -0.476 68.408 68.868 0.027 0.000 0.866 158 T HN 0.444 nan 8.240 nan 0.000 0.444 159 Y N 1.720 121.959 120.300 -0.103 0.000 2.114 159 Y HA -0.070 4.483 4.550 0.004 0.000 0.284 159 Y C 2.049 177.894 175.900 -0.091 0.000 1.143 159 Y CA 1.190 59.225 58.100 -0.108 0.000 1.135 159 Y CB -0.530 37.813 38.460 -0.195 0.000 0.980 159 Y HN 0.083 nan 8.280 nan 0.000 0.499 160 L N 0.246 121.435 121.223 -0.056 0.000 2.079 160 L HA -0.229 4.114 4.340 0.004 0.000 0.210 160 L C 2.198 179.007 176.870 -0.102 0.000 1.081 160 L CA 1.920 56.713 54.840 -0.079 0.000 0.752 160 L CB -0.478 41.587 42.059 0.011 0.000 0.896 160 L HN 0.358 nan 8.230 nan 0.000 0.433 161 E N -0.907 119.246 120.200 -0.078 0.000 2.371 161 E HA -0.018 4.335 4.350 0.004 0.000 0.194 161 E C 1.683 178.239 176.600 -0.072 0.000 1.012 161 E CA 0.529 56.894 56.400 -0.059 0.000 0.860 161 E CB 0.192 29.868 29.700 -0.039 0.000 0.811 161 E HN 0.538 nan 8.360 nan 0.000 0.502 162 G N 0.875 109.615 108.800 -0.100 0.000 2.508 162 G HA2 -0.066 3.897 3.960 0.004 0.000 0.217 162 G HA3 -0.066 3.897 3.960 0.004 0.000 0.217 162 G C 1.064 175.899 174.900 -0.107 0.000 2.004 162 G CA -0.208 44.843 45.100 -0.082 0.000 0.750 162 G HN -0.034 nan 8.290 nan 0.000 0.730 163 E N 0.141 120.269 120.200 -0.119 0.000 2.035 163 E HA -0.293 4.060 4.350 0.004 0.000 0.204 163 E C 2.498 179.010 176.600 -0.147 0.000 1.025 163 E CA 1.698 58.069 56.400 -0.047 0.000 0.835 163 E CB -0.876 28.788 29.700 -0.061 0.000 0.764 163 E HN 0.369 nan 8.360 nan 0.000 0.457 164 c N 1.169 119.400 118.600 -0.615 0.000 2.385 164 c HA -0.176 4.396 4.570 0.004 0.000 0.275 164 c C 2.607 176.677 174.090 -0.034 0.000 1.199 164 c CA 0.818 56.963 56.329 -0.306 0.000 1.782 164 c CB -1.010 41.341 42.510 -0.265 0.000 2.068 164 c HN 0.337 nan 8.230 nan 0.000 0.471 165 L N 0.561 121.739 121.223 -0.074 0.000 2.162 165 L HA 0.112 4.454 4.340 0.004 0.000 0.205 165 L C 2.499 179.340 176.870 -0.048 0.000 1.086 165 L CA 1.843 56.664 54.840 -0.031 0.000 0.778 165 L CB -1.251 40.781 42.059 -0.046 0.000 0.928 165 L HN 0.471 nan 8.230 nan 0.000 0.446 166 E N -2.091 118.068 120.200 -0.069 0.000 2.107 166 E HA -0.228 4.125 4.350 0.004 0.000 0.191 166 E C 2.014 178.460 176.600 -0.256 0.000 0.982 166 E CA 1.255 57.555 56.400 -0.167 0.000 0.809 166 E CB -0.185 29.395 29.700 -0.200 0.000 0.756 166 E HN 0.445 nan 8.360 nan 0.000 0.459 167 W N 0.615 121.783 121.300 -0.220 0.000 2.436 167 W HA -0.035 4.628 4.660 0.004 0.000 0.284 167 W C 2.052 178.258 176.519 -0.522 0.000 1.225 167 W CA 0.075 57.173 57.345 -0.411 0.000 1.271 167 W CB -0.268 29.008 29.460 -0.306 0.000 1.114 167 W HN 0.111 nan 8.180 nan 0.000 0.559 168 L N 1.271 122.504 121.223 0.017 0.000 2.012 168 L HA -0.179 4.164 4.340 0.004 0.000 0.210 168 L C 2.297 179.115 176.870 -0.088 0.000 1.073 168 L CA 1.960 56.837 54.840 0.061 0.000 0.748 168 L CB -0.898 41.223 42.059 0.104 0.000 0.891 168 L HN -0.061 nan 8.230 nan 0.000 0.431 169 R N -0.723 119.695 120.500 -0.135 0.000 2.105 169 R HA -0.212 4.131 4.340 0.004 0.000 0.239 169 R C 2.407 178.564 176.300 -0.239 0.000 1.135 169 R CA 1.694 57.686 56.100 -0.181 0.000 0.967 169 R CB -0.485 29.717 30.300 -0.163 0.000 0.861 169 R HN 0.441 nan 8.270 nan 0.000 0.442 170 R N 0.320 120.626 120.500 -0.324 0.000 2.070 170 R HA -0.186 4.157 4.340 0.004 0.000 0.233 170 R C 1.879 178.023 176.300 -0.260 0.000 1.137 170 R CA 1.687 57.565 56.100 -0.370 0.000 0.945 170 R CB -0.459 29.481 30.300 -0.600 0.000 0.845 170 R HN 0.136 nan 8.270 nan 0.000 0.430 171 Y N 1.064 121.267 120.300 -0.162 0.000 2.165 171 Y HA -0.194 4.358 4.550 0.004 0.000 0.286 171 Y C 2.178 177.712 175.900 -0.610 0.000 1.155 171 Y CA 1.173 59.068 58.100 -0.341 0.000 1.164 171 Y CB -0.650 37.578 38.460 -0.385 0.000 0.978 171 Y HN 0.081 nan 8.280 nan 0.000 0.513 172 L N -0.470 120.562 121.223 -0.319 0.000 2.131 172 L HA -0.202 4.141 4.340 0.004 0.000 0.210 172 L C 2.458 179.134 176.870 -0.324 0.000 1.092 172 L CA 1.677 56.282 54.840 -0.391 0.000 0.759 172 L CB -0.357 41.472 42.059 -0.384 0.000 0.903 172 L HN 0.160 nan 8.230 nan 0.000 0.435 173 E N 0.468 120.520 120.200 -0.246 0.000 2.076 173 E HA -0.157 4.196 4.350 0.004 0.000 0.190 173 E C 1.894 178.403 176.600 -0.151 0.000 0.979 173 E CA 1.194 57.486 56.400 -0.180 0.000 0.807 173 E CB 0.007 29.615 29.700 -0.154 0.000 0.761 173 E HN 0.301 nan 8.360 nan 0.000 0.454 174 N N -0.202 118.415 118.700 -0.138 0.000 2.244 174 N HA -0.038 4.704 4.740 0.004 0.000 0.183 174 N C 1.346 176.819 175.510 -0.062 0.000 1.016 174 N CA 1.376 54.400 53.050 -0.042 0.000 0.866 174 N CB -0.303 38.231 38.487 0.079 0.000 0.980 174 N HN 0.280 nan 8.380 nan 0.000 0.430 175 G N 0.199 108.794 108.800 -0.340 0.000 3.434 175 G HA2 -0.002 3.961 3.960 0.004 0.000 0.258 175 G HA3 -0.002 3.961 3.960 0.004 0.000 0.258 175 G C 1.243 175.953 174.900 -0.316 0.000 1.128 175 G CA -0.333 44.470 45.100 -0.496 0.000 0.792 175 G HN 0.150 nan 8.290 nan 0.000 0.539 176 K N 0.669 120.938 120.400 -0.220 0.000 2.071 176 K HA -0.241 4.082 4.320 0.004 0.000 0.217 176 K C 1.987 178.539 176.600 -0.079 0.000 1.054 176 K CA 1.898 58.098 56.287 -0.145 0.000 0.937 176 K CB 0.035 32.474 32.500 -0.102 0.000 0.719 176 K HN 0.225 nan 8.250 nan 0.000 0.454 177 E N -0.809 119.363 120.200 -0.046 0.000 2.333 177 E HA -0.122 4.231 4.350 0.004 0.000 0.198 177 E C 1.612 178.210 176.600 -0.004 0.000 1.007 177 E CA 1.669 58.063 56.400 -0.010 0.000 0.845 177 E CB 0.126 29.831 29.700 0.008 0.000 0.766 177 E HN 0.650 nan 8.360 nan 0.000 0.507 178 T N -3.283 111.258 114.554 -0.021 0.000 3.174 178 T HA 0.146 4.498 4.350 0.004 0.000 0.252 178 T C 1.853 176.516 174.700 -0.060 0.000 0.984 178 T CA -0.298 61.783 62.100 -0.032 0.000 1.113 178 T CB -0.491 68.380 68.868 0.007 0.000 1.088 178 T HN 0.001 nan 8.240 nan 0.000 0.442 179 L N 1.108 122.284 121.223 -0.080 0.000 2.129 179 L HA -0.060 4.282 4.340 0.004 0.000 0.212 179 L C 2.407 179.341 176.870 0.106 0.000 1.087 179 L CA 1.517 56.342 54.840 -0.024 0.000 0.757 179 L CB -0.585 41.342 42.059 -0.219 0.000 0.896 179 L HN 0.421 nan 8.230 nan 0.000 0.434 180 Q N -0.706 119.123 119.800 0.048 0.000 2.188 180 Q HA 0.145 4.487 4.340 0.004 0.000 0.212 180 Q C 0.293 176.362 176.000 0.114 0.000 0.846 180 Q CA -0.143 55.729 55.803 0.115 0.000 0.989 180 Q CB 0.738 29.499 28.738 0.038 0.000 1.114 180 Q HN 0.299 nan 8.270 nan 0.000 0.488 181 R N 0.955 121.518 120.500 0.106 0.000 2.407 181 R HA 0.583 4.925 4.340 0.004 0.000 0.303 181 R C -1.242 175.177 176.300 0.199 0.000 0.981 181 R CA -0.171 55.997 56.100 0.113 0.000 0.905 181 R CB 1.131 31.471 30.300 0.066 0.000 1.099 181 R HN 0.031 nan 8.270 nan 0.000 0.459 182 A N 4.246 127.189 122.820 0.206 0.000 2.256 182 A HA 0.265 4.588 4.320 0.004 0.000 0.317 182 A C -1.137 176.628 177.584 0.301 0.000 1.318 182 A CA -0.808 51.408 52.037 0.299 0.000 0.894 182 A CB 0.707 19.832 19.000 0.208 0.000 1.165 182 A HN 0.728 nan 8.150 nan 0.000 0.525 183 D N 5.260 125.884 120.400 0.373 0.000 2.336 183 D HA 0.312 4.954 4.640 0.004 0.000 0.249 183 D C -2.309 174.172 176.300 0.302 0.000 1.213 183 D CA -1.045 53.126 54.000 0.285 0.000 0.870 183 D CB 1.139 42.086 40.800 0.246 0.000 1.076 183 D HN 0.306 nan 8.370 nan 0.000 0.483 184 P HA 0.169 nan 4.420 nan 0.000 0.272 184 P C -2.590 174.755 177.300 0.075 0.000 1.223 184 P CA -1.368 61.831 63.100 0.164 0.000 0.784 184 P CB 0.015 31.802 31.700 0.144 0.000 0.923 185 P HA 0.231 nan 4.420 nan 0.000 0.279 185 P C -0.607 176.742 177.300 0.082 0.000 1.239 185 P CA -0.209 62.923 63.100 0.053 0.000 0.789 185 P CB 0.669 32.272 31.700 -0.161 0.000 0.933 186 K N 1.498 121.979 120.400 0.136 0.000 2.297 186 K HA 0.433 4.755 4.320 0.004 0.000 0.286 186 K C 0.587 177.268 176.600 0.135 0.000 1.053 186 K CA -0.254 56.108 56.287 0.125 0.000 0.940 186 K CB 0.427 33.006 32.500 0.132 0.000 1.019 186 K HN 0.495 nan 8.250 nan 0.000 0.475 187 T N 0.061 114.683 114.554 0.115 0.000 2.907 187 T HA 0.535 4.888 4.350 0.004 0.000 0.292 187 T C -0.627 174.173 174.700 0.167 0.000 1.043 187 T CA -0.947 61.207 62.100 0.091 0.000 1.003 187 T CB 1.365 70.253 68.868 0.035 0.000 1.084 187 T HN 0.860 nan 8.240 nan 0.000 0.483 188 H N -1.358 117.831 119.070 0.198 0.000 2.932 188 H HA 0.666 5.224 4.556 0.004 0.000 0.307 188 H C -2.182 173.328 175.328 0.304 0.000 1.391 188 H CA -1.023 55.142 56.048 0.195 0.000 1.130 188 H CB 1.106 30.948 29.762 0.134 0.000 1.836 188 H HN 0.591 nan 8.280 nan 0.000 0.522 189 V N 1.500 121.729 119.914 0.525 0.000 2.656 189 V HA 0.452 4.575 4.120 0.004 0.000 0.307 189 V C 0.142 176.543 176.094 0.513 0.000 1.051 189 V CA -0.270 62.338 62.300 0.513 0.000 0.893 189 V CB 1.741 33.852 31.823 0.481 0.000 0.999 189 V HN 1.049 nan 8.190 nan 0.000 0.426 190 T N -0.125 114.671 114.554 0.404 0.000 2.932 190 T HA 0.630 4.982 4.350 0.004 0.000 0.289 190 T C -0.871 173.714 174.700 -0.192 0.000 1.039 190 T CA -0.638 61.544 62.100 0.136 0.000 1.024 190 T CB 2.010 70.981 68.868 0.172 0.000 1.090 190 T HN 0.831 nan 8.240 nan 0.000 0.496 191 H N 1.079 119.749 119.070 -0.665 0.000 2.782 191 H HA 0.341 4.899 4.556 0.004 0.000 0.347 191 H C -1.432 173.376 175.328 -0.867 0.000 1.038 191 H CA -0.591 54.919 56.048 -0.896 0.000 1.255 191 H CB 1.309 30.093 29.762 -1.630 0.000 1.623 191 H HN 0.756 nan 8.280 nan 0.000 0.525 192 H N 4.711 123.276 119.070 -0.843 0.000 2.667 192 H HA 0.252 4.811 4.556 0.004 0.000 0.353 192 H C -2.682 172.231 175.328 -0.691 0.000 1.072 192 H CA -1.975 53.694 56.048 -0.631 0.000 1.214 192 H CB 2.265 31.827 29.762 -0.334 0.000 1.600 192 H HN 0.482 nan 8.280 nan 0.000 0.527 193 P HA 0.032 nan 4.420 nan 0.000 0.276 193 P C 0.804 178.016 177.300 -0.146 0.000 1.243 193 P CA -0.116 62.838 63.100 -0.244 0.000 0.768 193 P CB 1.513 33.141 31.700 -0.120 0.000 0.856 194 V N 2.112 121.950 119.914 -0.128 0.000 2.326 194 V HA -0.031 4.091 4.120 0.004 0.000 0.238 194 V C 1.283 177.339 176.094 -0.063 0.000 1.038 194 V CA 2.169 64.414 62.300 -0.092 0.000 1.032 194 V CB -0.264 31.505 31.823 -0.090 0.000 0.675 194 V HN 0.705 nan 8.190 nan 0.000 0.467 195 S N -1.648 114.021 115.700 -0.052 0.000 3.132 195 S HA 0.353 4.825 4.470 0.004 0.000 0.322 195 S C 0.377 174.964 174.600 -0.021 0.000 1.124 195 S CA -0.308 57.872 58.200 -0.032 0.000 0.906 195 S CB 0.988 64.172 63.200 -0.027 0.000 1.349 195 S HN 0.167 nan 8.310 nan 0.000 0.686 196 D N 0.298 120.692 120.400 -0.010 0.000 2.249 196 D HA 0.146 4.789 4.640 0.004 0.000 0.205 196 D C 1.520 177.823 176.300 0.006 0.000 0.962 196 D CA 0.993 54.994 54.000 0.002 0.000 0.860 196 D CB -0.149 40.654 40.800 0.005 0.000 0.955 196 D HN 0.422 nan 8.370 nan 0.000 0.505 197 Q N -0.091 119.709 119.800 -0.000 0.000 2.356 197 Q HA 0.220 4.563 4.340 0.004 0.000 0.205 197 Q C -0.046 175.951 176.000 -0.004 0.000 0.901 197 Q CA 0.403 56.208 55.803 0.003 0.000 0.938 197 Q CB 0.945 29.684 28.738 0.002 0.000 1.081 197 Q HN 0.232 nan 8.270 nan 0.000 0.517 198 E N -1.259 118.929 120.200 -0.019 0.000 2.433 198 E HA 0.808 5.161 4.350 0.004 0.000 0.273 198 E C -1.477 175.085 176.600 -0.063 0.000 0.950 198 E CA -0.988 55.386 56.400 -0.044 0.000 0.796 198 E CB 2.196 31.862 29.700 -0.056 0.000 1.330 198 E HN 0.022 nan 8.360 nan 0.000 0.455 199 A N 0.532 123.289 122.820 -0.104 0.000 2.612 199 A HA 0.613 4.936 4.320 0.004 0.000 0.293 199 A C -1.217 176.228 177.584 -0.231 0.000 1.075 199 A CA -0.636 51.304 52.037 -0.162 0.000 0.680 199 A CB 1.971 20.946 19.000 -0.042 0.000 1.279 199 A HN 0.364 nan 8.150 nan 0.000 0.411 200 T N 1.721 116.096 114.554 -0.299 0.000 2.771 200 T HA 0.584 4.937 4.350 0.004 0.000 0.281 200 T C -0.577 173.928 174.700 -0.325 0.000 0.982 200 T CA -0.050 61.883 62.100 -0.279 0.000 0.978 200 T CB 0.287 69.045 68.868 -0.184 0.000 0.930 200 T HN 0.420 nan 8.240 nan 0.000 0.447 201 L N 3.759 124.749 121.223 -0.387 0.000 2.305 201 L HA 0.589 4.931 4.340 0.004 0.000 0.284 201 L C 0.294 177.058 176.870 -0.178 0.000 1.013 201 L CA -0.757 53.855 54.840 -0.380 0.000 0.819 201 L CB 1.426 43.046 42.059 -0.732 0.000 1.227 201 L HN 0.388 nan 8.230 nan 0.000 0.417 202 R N 2.834 123.371 120.500 0.062 0.000 2.437 202 R HA 0.451 4.794 4.340 0.004 0.000 0.310 202 R C -1.255 175.243 176.300 0.330 0.000 0.955 202 R CA -0.425 55.768 56.100 0.156 0.000 0.851 202 R CB 1.618 31.830 30.300 -0.146 0.000 1.161 202 R HN 0.684 nan 8.270 nan 0.000 0.446 203 c N 6.364 125.192 118.600 0.380 0.000 2.273 203 c HA 0.522 5.095 4.570 0.004 0.000 0.328 203 c C -0.867 173.216 174.090 -0.011 0.000 1.275 203 c CA -0.615 55.815 56.329 0.168 0.000 1.704 203 c CB -0.490 41.947 42.510 -0.122 0.000 2.326 203 c HN 0.899 nan 8.230 nan 0.000 0.517 204 W N 4.079 125.340 121.300 -0.066 0.000 2.496 204 W HA 0.609 5.271 4.660 0.004 0.000 0.327 204 W C -0.018 176.443 176.519 -0.097 0.000 1.086 204 W CA -0.366 56.899 57.345 -0.133 0.000 1.222 204 W CB 1.443 30.526 29.460 -0.629 0.000 1.304 204 W HN 0.887 nan 8.180 nan 0.000 0.547 205 A N 4.594 127.607 122.820 0.322 0.000 2.375 205 A HA 0.791 5.114 4.320 0.004 0.000 0.291 205 A C -1.479 176.426 177.584 0.534 0.000 1.160 205 A CA -0.572 51.624 52.037 0.266 0.000 0.747 205 A CB 0.473 19.483 19.000 0.015 0.000 1.170 205 A HN 0.652 nan 8.150 nan 0.000 0.458 206 L N 1.337 122.822 121.223 0.436 0.000 2.354 206 L HA 0.721 5.064 4.340 0.004 0.000 0.269 206 L C 1.212 178.253 176.870 0.286 0.000 1.005 206 L CA -0.384 54.672 54.840 0.360 0.000 0.819 206 L CB 2.024 44.228 42.059 0.242 0.000 1.311 206 L HN 1.215 nan 8.230 nan 0.000 0.423 207 G N 1.894 110.760 108.800 0.110 0.000 2.305 207 G HA2 -0.305 3.658 3.960 0.004 0.000 0.287 207 G HA3 -0.305 3.658 3.960 0.004 0.000 0.287 207 G C -0.282 174.678 174.900 0.100 0.000 1.036 207 G CA 0.678 45.806 45.100 0.045 0.000 0.887 207 G HN 0.550 nan 8.290 nan 0.000 0.505 208 F N -1.788 118.221 119.950 0.100 0.000 2.450 208 F HA 0.879 5.409 4.527 0.005 0.000 0.328 208 F C -0.201 175.784 175.800 0.308 0.000 1.068 208 F CA -2.630 55.394 58.000 0.040 0.000 1.007 208 F CB 1.222 40.028 39.000 -0.323 0.000 1.251 208 F HN 0.161 nan 8.300 nan 0.000 0.492 209 Y N 2.140 122.703 120.300 0.438 0.000 2.480 209 Y HA 0.489 5.041 4.550 0.004 0.000 0.329 209 Y C -2.973 173.271 175.900 0.573 0.000 1.127 209 Y CA -2.488 55.911 58.100 0.498 0.000 1.037 209 Y CB 2.269 40.924 38.460 0.325 0.000 1.320 209 Y HN 0.503 nan 8.280 nan 0.000 0.446 210 P HA 0.263 nan 4.420 nan 0.000 0.289 210 P C -0.056 177.233 177.300 -0.019 0.000 1.299 210 P CA 0.388 63.137 63.100 -0.585 0.000 0.766 210 P CB 0.914 32.284 31.700 -0.550 0.000 1.226 211 A N -0.803 121.760 122.820 -0.429 0.000 1.972 211 A HA -0.146 4.176 4.320 0.004 0.000 0.219 211 A C 1.119 178.684 177.584 -0.032 0.000 1.169 211 A CA 1.232 52.956 52.037 -0.522 0.000 0.635 211 A CB -1.326 16.939 19.000 -1.225 0.000 0.810 211 A HN 0.604 nan 8.150 nan 0.000 0.446 212 E N 0.006 120.150 120.200 -0.094 0.000 2.585 212 E HA 0.283 4.636 4.350 0.004 0.000 0.252 212 E C -0.460 176.150 176.600 0.018 0.000 0.981 212 E CA 0.561 56.922 56.400 -0.065 0.000 0.943 212 E CB -0.236 29.393 29.700 -0.118 0.000 0.923 212 E HN 0.441 nan 8.360 nan 0.000 0.486 213 I N 2.968 123.520 120.570 -0.030 0.000 3.066 213 I HA 0.403 4.576 4.170 0.004 0.000 0.307 213 I C -1.381 174.672 176.117 -0.106 0.000 1.366 213 I CA -0.467 60.781 61.300 -0.086 0.000 0.972 213 I CB 2.302 40.104 38.000 -0.330 0.000 1.307 213 I HN 0.465 nan 8.210 nan 0.000 0.470 214 T N 5.762 120.247 114.554 -0.116 0.000 2.949 214 T HA 0.533 4.886 4.350 0.004 0.000 0.300 214 T C -0.944 173.694 174.700 -0.103 0.000 0.988 214 T CA -0.374 61.670 62.100 -0.094 0.000 0.993 214 T CB 1.101 69.928 68.868 -0.069 0.000 0.984 214 T HN 0.270 nan 8.240 nan 0.000 0.442 215 L N 3.782 124.943 121.223 -0.103 0.000 2.313 215 L HA 0.791 5.133 4.340 0.004 0.000 0.283 215 L C 0.225 177.047 176.870 -0.079 0.000 1.013 215 L CA -0.750 54.021 54.840 -0.114 0.000 0.816 215 L CB 1.839 43.823 42.059 -0.125 0.000 1.236 215 L HN 0.783 nan 8.230 nan 0.000 0.419 216 T N -2.053 112.447 114.554 -0.090 0.000 2.952 216 T HA 0.462 4.814 4.350 0.004 0.000 0.305 216 T C -1.273 173.411 174.700 -0.027 0.000 1.064 216 T CA -0.692 61.398 62.100 -0.017 0.000 1.008 216 T CB 1.007 69.867 68.868 -0.012 0.000 1.078 216 T HN 0.362 nan 8.240 nan 0.000 0.459 217 W N 1.663 123.028 121.300 0.108 0.000 2.365 217 W HA 0.563 5.226 4.660 0.004 0.000 0.316 217 W C 0.450 177.075 176.519 0.177 0.000 1.164 217 W CA -0.430 57.017 57.345 0.171 0.000 1.204 217 W CB 1.435 30.988 29.460 0.156 0.000 1.213 217 W HN 0.622 nan 8.180 nan 0.000 0.539 218 Q N 3.060 123.167 119.800 0.512 0.000 2.375 218 Q HA 0.553 4.896 4.340 0.004 0.000 0.271 218 Q C -0.777 175.372 176.000 0.248 0.000 1.074 218 Q CA -1.234 54.747 55.803 0.296 0.000 0.808 218 Q CB 3.125 31.960 28.738 0.161 0.000 1.327 218 Q HN 0.403 nan 8.270 nan 0.000 0.441 219 R N 1.753 122.292 120.500 0.064 0.000 2.574 219 R HA 0.168 4.511 4.340 0.004 0.000 0.288 219 R C -1.217 175.030 176.300 -0.089 0.000 1.004 219 R CA -0.230 55.770 56.100 -0.166 0.000 0.895 219 R CB 0.937 30.942 30.300 -0.491 0.000 1.191 219 R HN 0.691 nan 8.270 nan 0.000 0.444 220 D N 3.084 123.434 120.400 -0.083 0.000 2.772 220 D HA -0.176 4.467 4.640 0.004 0.000 0.233 220 D C 0.636 176.926 176.300 -0.016 0.000 1.143 220 D CA 1.911 55.885 54.000 -0.043 0.000 0.700 220 D CB -1.153 39.618 40.800 -0.048 0.000 1.076 220 D HN 1.077 nan 8.370 nan 0.000 0.430 221 G N -0.467 108.333 108.800 0.002 0.000 2.179 221 G HA2 -0.306 3.657 3.960 0.004 0.000 0.257 221 G HA3 -0.306 3.657 3.960 0.004 0.000 0.257 221 G C 0.020 174.907 174.900 -0.020 0.000 1.010 221 G CA 0.796 45.895 45.100 -0.002 0.000 0.736 221 G HN 0.579 nan 8.290 nan 0.000 0.513 222 E N 0.306 120.502 120.200 -0.006 0.000 2.266 222 E HA 0.531 4.883 4.350 0.004 0.000 0.268 222 E C -0.779 175.840 176.600 0.031 0.000 0.879 222 E CA -0.937 55.463 56.400 0.000 0.000 0.762 222 E CB 0.968 30.671 29.700 0.005 0.000 1.199 222 E HN 0.074 nan 8.360 nan 0.000 0.422 223 D N 3.128 123.541 120.400 0.023 0.000 2.351 223 D HA 0.106 4.749 4.640 0.004 0.000 0.251 223 D C -0.322 176.033 176.300 0.091 0.000 1.137 223 D CA -0.084 53.950 54.000 0.057 0.000 0.879 223 D CB 0.942 41.753 40.800 0.019 0.000 1.181 223 D HN 0.280 nan 8.370 nan 0.000 0.448 224 Q N 2.080 121.972 119.800 0.153 0.000 3.150 224 Q HA 0.101 4.444 4.340 0.004 0.000 0.297 224 Q C 0.991 177.055 176.000 0.107 0.000 1.382 224 Q CA -0.117 55.775 55.803 0.147 0.000 1.059 224 Q CB -0.153 28.713 28.738 0.212 0.000 1.559 224 Q HN 0.383 nan 8.270 nan 0.000 0.548 225 T N 1.419 116.016 114.554 0.071 0.000 2.529 225 T HA -0.223 4.130 4.350 0.004 0.000 0.261 225 T C 1.495 176.218 174.700 0.039 0.000 1.110 225 T CA 1.835 63.964 62.100 0.048 0.000 1.192 225 T CB 0.005 68.889 68.868 0.027 0.000 0.864 225 T HN 0.577 nan 8.240 nan 0.000 0.407 226 Q N 1.342 121.160 119.800 0.030 0.000 2.466 226 Q HA -0.023 4.320 4.340 0.004 0.000 0.210 226 Q C -0.079 175.932 176.000 0.019 0.000 0.961 226 Q CA 1.000 56.814 55.803 0.019 0.000 0.953 226 Q CB -0.299 28.447 28.738 0.013 0.000 1.011 226 Q HN 0.553 nan 8.270 nan 0.000 0.516 227 D N 0.225 120.643 120.400 0.030 0.000 2.449 227 D HA 0.069 4.711 4.640 0.004 0.000 0.210 227 D C -0.403 175.906 176.300 0.015 0.000 1.094 227 D CA 0.245 54.254 54.000 0.015 0.000 0.846 227 D CB 0.686 41.496 40.800 0.016 0.000 1.003 227 D HN 0.038 nan 8.370 nan 0.000 0.504 228 T N 0.946 115.530 114.554 0.050 0.000 2.771 228 T HA 0.170 4.523 4.350 0.004 0.000 0.291 228 T C -0.271 174.458 174.700 0.049 0.000 0.954 228 T CA -0.414 61.737 62.100 0.085 0.000 1.045 228 T CB 1.453 70.412 68.868 0.152 0.000 0.917 228 T HN -0.018 nan 8.240 nan 0.000 0.484 229 E N 4.293 124.527 120.200 0.057 0.000 2.014 229 E HA 0.269 4.622 4.350 0.004 0.000 0.275 229 E C -0.841 175.690 176.600 -0.116 0.000 0.997 229 E CA -0.435 55.963 56.400 -0.002 0.000 0.804 229 E CB 0.318 30.052 29.700 0.056 0.000 1.090 229 E HN 0.539 nan 8.360 nan 0.000 0.401 230 L N 5.711 126.835 121.223 -0.165 0.000 2.260 230 L HA 0.252 4.595 4.340 0.004 0.000 0.289 230 L C 0.019 176.646 176.870 -0.404 0.000 1.057 230 L CA -0.904 53.772 54.840 -0.274 0.000 0.811 230 L CB 1.156 43.119 42.059 -0.159 0.000 1.184 230 L HN 0.379 nan 8.230 nan 0.000 0.429 231 V N 0.430 119.911 119.914 -0.721 0.000 2.649 231 V HA 0.266 4.388 4.120 0.004 0.000 0.292 231 V C 0.405 176.267 176.094 -0.386 0.000 1.055 231 V CA -0.931 60.980 62.300 -0.648 0.000 1.023 231 V CB 1.205 32.400 31.823 -1.047 0.000 0.992 231 V HN 0.837 nan 8.190 nan 0.000 0.480 232 E N 2.374 122.431 120.200 -0.238 0.000 2.568 232 E HA -0.026 4.327 4.350 0.004 0.000 0.262 232 E C -0.021 176.512 176.600 -0.110 0.000 0.961 232 E CA 0.040 56.354 56.400 -0.144 0.000 0.945 232 E CB 0.417 30.060 29.700 -0.096 0.000 0.924 232 E HN 0.887 nan 8.360 nan 0.000 0.467 233 T N 5.456 119.971 114.554 -0.065 0.000 2.888 233 T HA 0.095 4.447 4.350 0.004 0.000 0.301 233 T C 0.081 174.819 174.700 0.063 0.000 1.001 233 T CA 0.049 62.159 62.100 0.017 0.000 1.147 233 T CB 0.173 69.046 68.868 0.009 0.000 0.931 233 T HN 0.441 nan 8.240 nan 0.000 0.541 234 R N 3.525 124.110 120.500 0.141 0.000 2.854 234 R HA 0.630 4.972 4.340 0.004 0.000 0.271 234 R C -3.177 173.264 176.300 0.234 0.000 0.996 234 R CA -2.540 53.657 56.100 0.162 0.000 0.961 234 R CB 1.210 31.581 30.300 0.118 0.000 1.182 234 R HN 0.254 nan 8.270 nan 0.000 0.479 235 P HA 0.111 nan 4.420 nan 0.000 0.281 235 P C -0.036 177.209 177.300 -0.093 0.000 1.252 235 P CA -0.193 62.862 63.100 -0.074 0.000 0.778 235 P CB 1.679 33.342 31.700 -0.063 0.000 0.895 236 A N 3.523 126.231 122.820 -0.186 0.000 1.969 236 A HA 0.202 4.525 4.320 0.004 0.000 0.218 236 A C 1.701 179.236 177.584 -0.082 0.000 1.169 236 A CA 1.832 53.810 52.037 -0.098 0.000 0.635 236 A CB -1.348 17.583 19.000 -0.115 0.000 0.810 236 A HN 0.689 nan 8.150 nan 0.000 0.445 237 G N -0.603 108.123 108.800 -0.124 0.000 2.231 237 G HA2 -0.224 3.738 3.960 0.004 0.000 0.206 237 G HA3 -0.224 3.738 3.960 0.004 0.000 0.206 237 G C 0.346 175.194 174.900 -0.087 0.000 0.996 237 G CA 0.839 45.887 45.100 -0.086 0.000 0.645 237 G HN 0.781 nan 8.290 nan 0.000 0.498 238 D N -0.177 120.160 120.400 -0.105 0.000 2.398 238 D HA 0.455 5.098 4.640 0.004 0.000 0.210 238 D C 1.722 177.962 176.300 -0.101 0.000 1.094 238 D CA 0.776 54.726 54.000 -0.084 0.000 0.839 238 D CB -0.070 40.694 40.800 -0.062 0.000 0.963 238 D HN 1.560 nan 8.370 nan 0.000 0.506 239 G N -0.008 108.696 108.800 -0.159 0.000 2.278 239 G HA2 -0.237 3.726 3.960 0.004 0.000 0.210 239 G HA3 -0.237 3.726 3.960 0.004 0.000 0.210 239 G C 0.619 175.358 174.900 -0.269 0.000 1.000 239 G CA 0.231 45.235 45.100 -0.161 0.000 0.635 239 G HN 0.747 nan 8.290 nan 0.000 0.495 240 T N -1.126 113.255 114.554 -0.289 0.000 2.867 240 T HA 0.790 5.143 4.350 0.004 0.000 0.286 240 T C 0.039 174.298 174.700 -0.734 0.000 1.022 240 T CA -0.430 61.488 62.100 -0.303 0.000 0.933 240 T CB 1.696 70.499 68.868 -0.109 0.000 1.280 240 T HN 0.451 nan 8.240 nan 0.000 0.566 241 F N -0.629 119.061 119.950 -0.434 0.000 2.640 241 F HA 0.621 5.151 4.527 0.004 0.000 0.324 241 F C 0.217 175.557 175.800 -0.767 0.000 1.077 241 F CA -1.072 56.571 58.000 -0.595 0.000 0.965 241 F CB 2.374 40.966 39.000 -0.681 0.000 1.351 241 F HN 0.561 nan 8.300 nan 0.000 0.487 242 Q N 0.846 120.594 119.800 -0.088 0.000 2.456 242 Q HA 0.660 5.003 4.340 0.004 0.000 0.283 242 Q C -1.488 174.736 176.000 0.373 0.000 1.084 242 Q CA -1.315 54.622 55.803 0.224 0.000 0.801 242 Q CB 3.821 32.736 28.738 0.296 0.000 1.434 242 Q HN 0.528 nan 8.270 nan 0.000 0.419 243 K N 1.257 121.930 120.400 0.455 0.000 2.610 243 K HA 0.423 4.746 4.320 0.004 0.000 0.278 243 K C -2.021 174.634 176.600 0.092 0.000 0.964 243 K CA -0.579 55.817 56.287 0.181 0.000 0.859 243 K CB 1.723 34.331 32.500 0.180 0.000 1.434 243 K HN 0.756 nan 8.250 nan 0.000 0.410 244 W N 0.797 121.969 121.300 -0.214 0.000 3.062 244 W HA 0.829 5.492 4.660 0.004 0.000 0.336 244 W C -1.930 174.458 176.519 -0.219 0.000 1.224 244 W CA -1.100 56.008 57.345 -0.394 0.000 1.159 244 W CB 1.370 30.230 29.460 -1.001 0.000 1.454 244 W HN 0.675 nan 8.180 nan 0.000 0.569 245 A N 1.280 124.260 122.820 0.267 0.000 2.381 245 A HA 0.785 5.107 4.320 0.004 0.000 0.299 245 A C -1.234 176.706 177.584 0.592 0.000 1.049 245 A CA -0.492 51.719 52.037 0.291 0.000 0.715 245 A CB 1.053 20.153 19.000 0.167 0.000 1.222 245 A HN 1.186 nan 8.150 nan 0.000 0.428 246 A N 1.214 124.340 122.820 0.509 0.000 2.340 246 A HA 0.863 5.185 4.320 0.004 0.000 0.331 246 A C -0.813 176.796 177.584 0.042 0.000 1.140 246 A CA -0.678 51.534 52.037 0.291 0.000 0.801 246 A CB 1.574 20.761 19.000 0.313 0.000 1.234 246 A HN 2.050 nan 8.150 nan 0.000 0.469 247 V N 2.688 122.433 119.914 -0.281 0.000 2.733 247 V HA 0.504 4.627 4.120 0.004 0.000 0.306 247 V C -1.054 174.789 176.094 -0.418 0.000 1.084 247 V CA -0.469 61.615 62.300 -0.361 0.000 0.905 247 V CB 2.048 33.547 31.823 -0.541 0.000 1.010 247 V HN 0.787 nan 8.190 nan 0.000 0.424 248 V N 7.363 127.110 119.914 -0.278 0.000 2.432 248 V HA 0.537 4.660 4.120 0.004 0.000 0.271 248 V C 0.064 175.974 176.094 -0.306 0.000 1.046 248 V CA 0.215 62.363 62.300 -0.254 0.000 0.945 248 V CB 1.340 33.075 31.823 -0.146 0.000 0.992 248 V HN 0.929 nan 8.190 nan 0.000 0.471 249 V N 3.945 123.653 119.914 -0.344 0.000 2.876 249 V HA 0.719 4.842 4.120 0.004 0.000 0.312 249 V C -2.882 173.130 176.094 -0.138 0.000 1.085 249 V CA -3.085 59.006 62.300 -0.348 0.000 0.945 249 V CB 2.077 33.443 31.823 -0.762 0.000 1.017 249 V HN 0.606 nan 8.190 nan 0.000 0.428 250 P HA 0.182 nan 4.420 nan 0.000 0.264 250 P C 0.096 177.418 177.300 0.037 0.000 1.193 250 P CA 0.553 63.665 63.100 0.021 0.000 0.763 250 P CB 0.382 32.121 31.700 0.065 0.000 0.810 251 S N 2.140 117.861 115.700 0.035 0.000 2.566 251 S HA 0.314 4.787 4.470 0.004 0.000 0.280 251 S C 1.666 176.311 174.600 0.076 0.000 1.343 251 S CA 0.930 59.167 58.200 0.061 0.000 1.036 251 S CB -0.120 63.115 63.200 0.059 0.000 0.866 251 S HN 0.898 nan 8.310 nan 0.000 0.526 252 G N 2.168 111.026 108.800 0.095 0.000 3.329 252 G HA2 -0.293 3.669 3.960 0.004 0.000 0.220 252 G HA3 -0.293 3.669 3.960 0.004 0.000 0.220 252 G C 0.299 175.264 174.900 0.109 0.000 1.358 252 G CA 0.242 45.399 45.100 0.094 0.000 0.856 252 G HN 0.623 nan 8.290 nan 0.000 0.551 253 K N 1.833 122.302 120.400 0.115 0.000 3.165 253 K HA 0.188 4.511 4.320 0.004 0.000 0.270 253 K C 1.300 178.035 176.600 0.226 0.000 1.111 253 K CA 0.216 56.588 56.287 0.142 0.000 1.216 253 K CB 0.165 32.744 32.500 0.133 0.000 1.229 253 K HN 0.553 nan 8.250 nan 0.000 0.435 254 E N 0.466 120.795 120.200 0.215 0.000 2.150 254 E HA -0.191 4.162 4.350 0.004 0.000 0.193 254 E C 1.354 178.156 176.600 0.337 0.000 0.985 254 E CA 1.034 57.594 56.400 0.266 0.000 0.814 254 E CB 0.161 30.057 29.700 0.327 0.000 0.752 254 E HN 0.264 nan 8.360 nan 0.000 0.466 255 Q N 0.456 120.399 119.800 0.238 0.000 2.515 255 Q HA 0.041 4.384 4.340 0.004 0.000 0.212 255 Q C 1.428 177.519 176.000 0.153 0.000 0.970 255 Q CA 0.407 56.324 55.803 0.188 0.000 0.941 255 Q CB 0.044 28.842 28.738 0.101 0.000 0.998 255 Q HN 0.102 nan 8.270 nan 0.000 0.518 256 R N -0.790 119.781 120.500 0.120 0.000 2.313 256 R HA 0.062 4.405 4.340 0.004 0.000 0.199 256 R C -0.503 175.675 176.300 -0.204 0.000 0.958 256 R CA 0.177 56.232 56.100 -0.075 0.000 1.047 256 R CB 0.411 30.593 30.300 -0.197 0.000 0.955 256 R HN 0.205 nan 8.270 nan 0.000 0.481 257 Y N 0.085 120.495 120.300 0.183 0.000 2.341 257 Y HA 0.192 4.745 4.550 0.004 0.000 0.338 257 Y C 0.403 176.602 175.900 0.497 0.000 0.965 257 Y CA -0.865 57.418 58.100 0.305 0.000 1.108 257 Y CB 1.996 40.551 38.460 0.158 0.000 1.180 257 Y HN -0.135 nan 8.280 nan 0.000 0.458 258 T N -0.467 114.447 114.554 0.600 0.000 2.841 258 T HA 0.437 4.790 4.350 0.004 0.000 0.283 258 T C -0.732 174.022 174.700 0.090 0.000 1.000 258 T CA -0.815 61.487 62.100 0.337 0.000 0.977 258 T CB 1.088 70.039 68.868 0.138 0.000 0.979 258 T HN 0.775 nan 8.240 nan 0.000 0.446 259 c N 4.603 122.900 118.600 -0.506 0.000 2.369 259 c HA 0.489 5.062 4.570 0.004 0.000 0.358 259 c C -0.076 173.728 174.090 -0.477 0.000 1.274 259 c CA -0.406 55.384 56.329 -0.899 0.000 1.935 259 c CB -0.939 40.706 42.510 -1.441 0.000 2.431 259 c HN 0.989 nan 8.230 nan 0.000 0.545 260 H N 4.791 123.665 119.070 -0.327 0.000 2.595 260 H HA 0.383 4.942 4.556 0.004 0.000 0.313 260 H C -0.626 174.594 175.328 -0.179 0.000 1.023 260 H CA -0.291 55.647 56.048 -0.184 0.000 1.218 260 H CB 1.519 31.214 29.762 -0.111 0.000 1.403 260 H HN 0.516 nan 8.280 nan 0.000 0.477 261 V N 4.887 124.745 119.914 -0.092 0.000 2.394 261 V HA 0.167 4.290 4.120 0.004 0.000 0.282 261 V C 0.000 176.061 176.094 -0.054 0.000 1.031 261 V CA -0.584 61.655 62.300 -0.101 0.000 0.881 261 V CB 1.509 33.257 31.823 -0.124 0.000 0.982 261 V HN 0.725 nan 8.190 nan 0.000 0.451 262 Q N 3.674 123.440 119.800 -0.056 0.000 2.325 262 Q HA 0.653 4.996 4.340 0.004 0.000 0.270 262 Q C -1.188 174.812 176.000 0.000 0.000 1.020 262 Q CA -0.646 55.142 55.803 -0.025 0.000 0.785 262 Q CB 2.633 31.354 28.738 -0.030 0.000 1.259 262 Q HN 0.867 nan 8.270 nan 0.000 0.452 263 H N 0.138 119.150 119.070 -0.097 0.000 3.046 263 H HA 0.060 4.618 4.556 0.004 0.000 0.363 263 H C -0.098 175.210 175.328 -0.034 0.000 1.203 263 H CA -0.529 55.464 56.048 -0.092 0.000 1.169 263 H CB 1.497 31.185 29.762 -0.124 0.000 1.851 263 H HN 0.740 nan 8.280 nan 0.000 0.546 264 E N 1.955 121.838 120.200 -0.528 0.000 2.516 264 E HA 0.003 4.356 4.350 0.004 0.000 0.199 264 E C 0.716 177.255 176.600 -0.102 0.000 1.069 264 E CA 0.791 57.032 56.400 -0.266 0.000 0.876 264 E CB 0.086 29.626 29.700 -0.268 0.000 0.843 264 E HN 0.677 nan 8.360 nan 0.000 0.530 265 G N 0.999 109.832 108.800 0.054 0.000 2.939 265 G HA2 0.166 4.129 3.960 0.004 0.000 0.210 265 G HA3 0.166 4.129 3.960 0.004 0.000 0.210 265 G C 0.462 175.457 174.900 0.158 0.000 1.160 265 G CA -0.295 44.938 45.100 0.221 0.000 0.770 265 G HN 0.077 nan 8.290 nan 0.000 0.543 266 L N -0.096 121.200 121.223 0.121 0.000 2.325 266 L HA 0.477 4.819 4.340 0.004 0.000 0.278 266 L C 1.409 178.304 176.870 0.042 0.000 1.023 266 L CA -0.973 53.913 54.840 0.077 0.000 0.811 266 L CB 2.012 44.112 42.059 0.069 0.000 1.249 266 L HN -0.047 nan 8.230 nan 0.000 0.431 267 R N 0.495 121.016 120.500 0.034 0.000 2.062 267 R HA 0.076 4.419 4.340 0.004 0.000 0.226 267 R C -0.141 176.168 176.300 0.016 0.000 1.125 267 R CA 0.729 56.842 56.100 0.022 0.000 0.966 267 R CB 0.167 30.480 30.300 0.021 0.000 0.861 267 R HN 0.595 nan 8.270 nan 0.000 0.433 268 E N 1.246 121.456 120.200 0.017 0.000 2.195 268 E HA 0.322 4.675 4.350 0.004 0.000 0.271 268 E C -2.466 174.142 176.600 0.013 0.000 0.923 268 E CA -2.448 53.960 56.400 0.013 0.000 0.790 268 E CB 1.436 31.142 29.700 0.011 0.000 1.155 268 E HN -0.077 nan 8.360 nan 0.000 0.402 269 P HA -0.008 nan 4.420 nan 0.000 0.266 269 P C -0.472 176.821 177.300 -0.012 0.000 1.195 269 P CA -0.296 62.812 63.100 0.013 0.000 0.768 269 P CB 0.350 32.077 31.700 0.045 0.000 0.838 270 L N 3.105 124.307 121.223 -0.035 0.000 2.349 270 L HA 0.335 4.678 4.340 0.004 0.000 0.275 270 L C 0.353 177.134 176.870 -0.148 0.000 1.115 270 L CA 0.941 55.742 54.840 -0.067 0.000 0.820 270 L CB 0.509 42.535 42.059 -0.055 0.000 1.135 270 L HN 0.309 nan 8.230 nan 0.000 0.445 271 T N 5.465 119.920 114.554 -0.165 0.000 2.881 271 T HA 0.749 5.102 4.350 0.004 0.000 0.291 271 T C -1.144 173.456 174.700 -0.167 0.000 0.990 271 T CA -0.367 61.566 62.100 -0.277 0.000 0.976 271 T CB 0.965 69.654 68.868 -0.298 0.000 0.970 271 T HN 0.343 nan 8.240 nan 0.000 0.438 272 L N 1.275 122.394 121.223 -0.173 0.000 2.479 272 L HA 0.804 5.147 4.340 0.004 0.000 0.255 272 L C -0.434 176.445 176.870 0.016 0.000 1.026 272 L CA -1.186 53.621 54.840 -0.054 0.000 0.842 272 L CB 1.354 43.405 42.059 -0.013 0.000 1.444 272 L HN 0.433 nan 8.230 nan 0.000 0.409 273 R N -0.703 119.872 120.500 0.125 0.000 2.885 273 R HA 0.468 4.810 4.340 0.004 0.000 0.260 273 R C -1.723 174.780 176.300 0.339 0.000 1.107 273 R CA -0.730 55.535 56.100 0.275 0.000 0.978 273 R CB 1.727 32.163 30.300 0.227 0.000 1.227 273 R HN 0.786 nan 8.270 nan 0.000 0.473 274 W N 2.316 123.738 121.300 0.202 0.000 2.303 274 W HA 0.111 4.774 4.660 0.004 0.000 0.318 274 W C -0.788 175.773 176.519 0.069 0.000 1.362 274 W CA -0.168 57.260 57.345 0.137 0.000 1.234 274 W CB 0.441 29.952 29.460 0.085 0.000 1.248 274 W HN 0.379 nan 8.180 nan 0.000 0.546 275 E N 7.396 127.500 120.200 -0.160 0.000 2.256 275 E HA 0.205 4.558 4.350 0.004 0.000 0.243 275 E C -1.761 174.563 176.600 -0.460 0.000 0.925 275 E CA -1.631 54.569 56.400 -0.333 0.000 0.748 275 E CB 0.487 30.136 29.700 -0.086 0.000 1.206 275 E HN 0.284 nan 8.360 nan 0.000 0.428 276 P HA 0.000 nan 4.420 nan 0.000 0.216 276 P CA 0.000 62.780 63.100 -0.533 0.000 0.800 276 P CB 0.000 31.278 31.700 -0.704 0.000 0.726