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 3lhj_1_A DATA FIRST_RESID 5 DATA SEQUENCE RPTFYRQELN KTIWEVPERY QNLSPVGSGA YGSVCAAFDT KTGLRVAVKK DATA SEQUENCE LSRPFQSIIH AKRTYRELRL LKHMKHENVI GLLDVFTPAR SLEEFNDVYL DATA SEQUENCE VTHLMGADLN NIVKCQKLTD DHVQFLIYQI LRGLKYIHSA DIIHRDLKPS DATA SEQUENCE NLAVNEDCEL KILDFGLXXX XXXXMTGYVA TRWYRAPEIM LNWMHYNQTV DATA SEQUENCE DIWSVGCIMA ELLTGRTLFP GTDHIDQLKL ILRLVGTPGA ELLKKISSES DATA SEQUENCE ARNYIQSLTQ MPKMNFANVF IGANPLAVDL LEKMLVLDSD KRITAAQALA DATA SEQUENCE HAYFAQYHDP DDEPVADPYD QSFESRDLLI DEWKSLTYDE VISFVPPP 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 5 R HA 0.000 nan 4.340 nan 0.000 0.208 5 R C 0.000 176.353 176.300 0.089 0.000 0.893 5 R CA 0.000 56.160 56.100 0.099 0.000 0.921 5 R CB 0.000 30.373 30.300 0.122 0.000 0.687 6 P HA 0.318 nan 4.420 nan 0.000 0.276 6 P C -0.702 176.618 177.300 0.033 0.000 1.261 6 P CA -0.327 62.754 63.100 -0.032 0.000 0.800 6 P CB 0.666 32.251 31.700 -0.193 0.000 1.066 7 T N 0.441 114.984 114.554 -0.018 0.000 2.897 7 T HA 0.373 4.663 4.350 -0.099 0.000 0.294 7 T C -0.021 174.684 174.700 0.009 0.000 1.004 7 T CA 0.154 62.300 62.100 0.077 0.000 1.106 7 T CB 0.077 68.976 68.868 0.051 0.000 0.949 7 T HN 0.167 nan 8.240 nan 0.000 0.520 8 F N 1.567 121.551 119.950 0.058 0.000 2.483 8 F HA 0.623 5.090 4.527 -0.099 0.000 0.329 8 F C -0.182 175.716 175.800 0.163 0.000 1.064 8 F CA -1.016 57.022 58.000 0.063 0.000 0.986 8 F CB 1.402 40.415 39.000 0.021 0.000 1.218 8 F HN 0.646 nan 8.300 nan 0.000 0.484 9 Y N -0.809 119.599 120.300 0.180 0.000 2.504 9 Y HA 0.750 5.241 4.550 -0.099 0.000 0.344 9 Y C -1.290 174.705 175.900 0.159 0.000 1.023 9 Y CA -1.761 56.418 58.100 0.132 0.000 1.020 9 Y CB 1.171 39.670 38.460 0.066 0.000 1.282 9 Y HN 0.515 nan 8.280 nan 0.000 0.454 10 R N 2.757 123.370 120.500 0.189 0.000 2.428 10 R HA 0.518 4.799 4.340 -0.099 0.000 0.294 10 R C -1.127 175.265 176.300 0.153 0.000 1.000 10 R CA -0.905 55.269 56.100 0.125 0.000 0.960 10 R CB 1.676 32.061 30.300 0.141 0.000 1.076 10 R HN 0.846 nan 8.270 nan 0.000 0.475 11 Q N 1.277 121.155 119.800 0.130 0.000 2.295 11 Q HA 0.088 4.368 4.340 -0.099 0.000 0.268 11 Q C -1.498 174.594 176.000 0.153 0.000 1.010 11 Q CA -0.446 55.438 55.803 0.136 0.000 0.856 11 Q CB 2.315 31.116 28.738 0.104 0.000 1.349 11 Q HN 0.540 nan 8.270 nan 0.000 0.412 12 E N 4.250 124.525 120.200 0.125 0.000 2.052 12 E HA 0.183 4.473 4.350 -0.099 0.000 0.283 12 E C -1.171 175.483 176.600 0.091 0.000 1.071 12 E CA -0.343 56.136 56.400 0.132 0.000 0.851 12 E CB 0.492 30.253 29.700 0.102 0.000 1.066 12 E HN 0.328 nan 8.360 nan 0.000 0.396 13 L N 4.981 126.275 121.223 0.119 0.000 2.324 13 L HA 0.231 4.511 4.340 -0.099 0.000 0.274 13 L C -0.657 176.277 176.870 0.107 0.000 1.012 13 L CA -0.527 54.317 54.840 0.007 0.000 0.859 13 L CB 0.422 42.285 42.059 -0.326 0.000 1.224 13 L HN 0.507 nan 8.230 nan 0.000 0.429 14 N N 3.408 122.150 118.700 0.070 0.000 2.681 14 N HA -0.209 4.472 4.740 -0.099 0.000 0.259 14 N C 0.479 176.049 175.510 0.101 0.000 1.066 14 N CA 0.547 53.644 53.050 0.079 0.000 0.717 14 N CB -0.600 37.927 38.487 0.066 0.000 0.885 14 N HN 0.447 nan 8.380 nan 0.000 0.547 15 K N -3.250 117.204 120.400 0.090 0.000 3.472 15 K HA -0.214 4.046 4.320 -0.099 0.000 0.315 15 K C 0.033 176.690 176.600 0.093 0.000 1.320 15 K CA 1.733 58.067 56.287 0.079 0.000 0.962 15 K CB -1.582 30.952 32.500 0.056 0.000 1.251 15 K HN 0.701 nan 8.250 nan 0.000 0.443 16 T N -0.040 114.604 114.554 0.149 0.000 2.861 16 T HA 0.691 4.982 4.350 -0.099 0.000 0.287 16 T C -0.215 174.651 174.700 0.276 0.000 1.003 16 T CA -0.732 61.463 62.100 0.158 0.000 0.977 16 T CB 1.025 69.959 68.868 0.109 0.000 0.996 16 T HN 0.140 nan 8.240 nan 0.000 0.448 17 I N 4.744 125.431 120.570 0.195 0.000 2.312 17 I HA 0.355 4.465 4.170 -0.099 0.000 0.291 17 I C -0.702 175.598 176.117 0.304 0.000 1.031 17 I CA -0.612 60.840 61.300 0.253 0.000 1.293 17 I CB 0.770 38.862 38.000 0.154 0.000 1.403 17 I HN 0.586 nan 8.210 nan 0.000 0.484 18 W N 5.400 126.777 121.300 0.129 0.000 2.390 18 W HA 0.434 5.034 4.660 -0.099 0.000 0.312 18 W C 0.180 176.747 176.519 0.080 0.000 1.123 18 W CA -0.598 56.874 57.345 0.211 0.000 1.202 18 W CB 0.766 30.332 29.460 0.178 0.000 1.251 18 W HN 0.354 nan 8.180 nan 0.000 0.511 19 E N 2.837 123.180 120.200 0.239 0.000 2.186 19 E HA 0.514 4.805 4.350 -0.099 0.000 0.255 19 E C -1.192 175.458 176.600 0.084 0.000 0.881 19 E CA -0.513 55.953 56.400 0.110 0.000 0.752 19 E CB 0.878 30.660 29.700 0.137 0.000 1.176 19 E HN 0.315 nan 8.360 nan 0.000 0.421 20 V N 1.478 121.359 119.914 -0.054 0.000 3.040 20 V HA 0.734 4.795 4.120 -0.099 0.000 0.312 20 V C -2.672 173.127 176.094 -0.492 0.000 1.115 20 V CA -2.892 59.261 62.300 -0.245 0.000 0.998 20 V CB 1.469 33.179 31.823 -0.189 0.000 1.042 20 V HN 0.512 nan 8.190 nan 0.000 0.433 21 P HA 0.261 nan 4.420 nan 0.000 0.272 21 P C 0.525 177.723 177.300 -0.170 0.000 1.230 21 P CA -0.083 62.583 63.100 -0.723 0.000 0.788 21 P CB 0.517 31.727 31.700 -0.817 0.000 0.949 22 E N 1.410 121.539 120.200 -0.119 0.000 2.160 22 E HA -0.267 4.024 4.350 -0.099 0.000 0.195 22 E C 1.777 178.290 176.600 -0.145 0.000 0.991 22 E CA 1.061 57.428 56.400 -0.056 0.000 0.810 22 E CB -0.318 29.306 29.700 -0.128 0.000 0.742 22 E HN 0.500 nan 8.360 nan 0.000 0.466 23 R N 0.552 120.849 120.500 -0.338 0.000 2.193 23 R HA -0.116 4.164 4.340 -0.099 0.000 0.229 23 R C 0.066 176.020 176.300 -0.578 0.000 1.110 23 R CA 0.879 56.669 56.100 -0.516 0.000 0.988 23 R CB -0.411 29.466 30.300 -0.705 0.000 0.871 23 R HN 0.115 nan 8.270 nan 0.000 0.458 24 Y N 1.891 122.143 120.300 -0.081 0.000 2.385 24 Y HA 0.374 4.864 4.550 -0.099 0.000 0.341 24 Y C 0.225 176.196 175.900 0.119 0.000 0.965 24 Y CA -0.791 57.303 58.100 -0.010 0.000 1.180 24 Y CB 1.010 39.459 38.460 -0.018 0.000 1.139 24 Y HN -0.031 nan 8.280 nan 0.000 0.502 25 Q N 1.480 121.414 119.800 0.223 0.000 2.496 25 Q HA 0.371 4.652 4.340 -0.099 0.000 0.286 25 Q C -0.457 175.673 176.000 0.217 0.000 1.103 25 Q CA -1.019 54.912 55.803 0.213 0.000 0.813 25 Q CB 1.880 30.694 28.738 0.128 0.000 1.444 25 Q HN 0.700 nan 8.270 nan 0.000 0.443 26 N N 0.528 119.326 118.700 0.162 0.000 2.681 26 N HA -0.195 4.486 4.740 -0.099 0.000 0.259 26 N C -1.205 174.357 175.510 0.087 0.000 1.066 26 N CA 0.339 53.457 53.050 0.113 0.000 0.717 26 N CB -1.136 37.420 38.487 0.115 0.000 0.885 26 N HN 0.358 nan 8.380 nan 0.000 0.547 27 L N 0.670 121.927 121.223 0.057 0.000 2.283 27 L HA 0.281 4.562 4.340 -0.099 0.000 0.287 27 L C 0.674 177.490 176.870 -0.090 0.000 1.073 27 L CA 0.470 55.289 54.840 -0.036 0.000 0.822 27 L CB 1.440 43.435 42.059 -0.107 0.000 1.186 27 L HN 0.210 nan 8.230 nan 0.000 0.436 28 S N 5.342 120.989 115.700 -0.089 0.000 2.519 28 S HA 0.655 5.066 4.470 -0.099 0.000 0.309 28 S C -2.553 171.979 174.600 -0.114 0.000 1.100 28 S CA -1.512 56.637 58.200 -0.085 0.000 1.059 28 S CB 1.246 64.424 63.200 -0.037 0.000 1.008 28 S HN 0.221 nan 8.310 nan 0.000 0.478 29 P HA 0.121 nan 4.420 nan 0.000 0.269 29 P C 0.566 177.839 177.300 -0.045 0.000 1.215 29 P CA -0.347 62.690 63.100 -0.106 0.000 0.780 29 P CB 0.698 32.350 31.700 -0.080 0.000 0.898 30 V N -1.113 118.789 119.914 -0.019 0.000 3.480 30 V HA 0.622 4.682 4.120 -0.099 0.000 0.263 30 V C 0.756 176.851 176.094 0.002 0.000 1.442 30 V CA 1.018 63.315 62.300 -0.005 0.000 1.053 30 V CB -0.192 31.632 31.823 0.001 0.000 0.846 30 V HN 0.764 nan 8.190 nan 0.000 0.440 31 G N 0.434 109.242 108.800 0.012 0.000 2.181 31 G HA2 0.094 3.994 3.960 -0.099 0.000 0.098 31 G HA3 0.094 3.994 3.960 -0.099 0.000 0.098 31 G C -0.561 174.345 174.900 0.010 0.000 1.237 31 G CA 0.030 45.135 45.100 0.009 0.000 1.238 31 G HN 0.498 nan 8.290 nan 0.000 0.468 32 S N 0.273 115.966 115.700 -0.013 0.000 2.616 32 S HA 0.744 5.155 4.470 -0.099 0.000 0.277 32 S C 0.537 175.103 174.600 -0.057 0.000 1.234 32 S CA 0.361 58.541 58.200 -0.035 0.000 1.028 32 S CB 1.236 64.405 63.200 -0.051 0.000 0.988 32 S HN 1.565 nan 8.310 nan 0.000 0.522 33 G N -0.060 108.686 108.800 -0.089 0.000 3.022 33 G HA2 0.649 4.550 3.960 -0.099 0.000 0.284 33 G HA3 0.649 4.550 3.960 -0.099 0.000 0.284 33 G C -1.386 173.369 174.900 -0.241 0.000 1.375 33 G CA -0.688 44.328 45.100 -0.139 0.000 0.902 33 G HN 0.856 nan 8.290 nan 0.000 0.538 34 A N -0.524 122.090 122.820 -0.345 0.000 2.343 34 A HA 0.589 4.850 4.320 -0.099 0.000 0.305 34 A C -0.349 176.857 177.584 -0.629 0.000 1.308 34 A CA -0.304 51.324 52.037 -0.680 0.000 0.949 34 A CB -1.365 17.200 19.000 -0.726 0.000 1.148 34 A HN 1.451 nan 8.150 nan 0.000 0.545 35 Y N -0.148 120.062 120.300 -0.150 0.000 3.305 35 Y HA -0.161 4.330 4.550 -0.099 0.000 0.209 35 Y C 0.929 176.727 175.900 -0.170 0.000 1.354 35 Y CA 0.622 58.620 58.100 -0.170 0.000 1.392 35 Y CB -1.653 36.670 38.460 -0.229 0.000 1.446 35 Y HN 1.538 nan 8.280 nan 0.000 0.553 36 G N -0.689 108.069 108.800 -0.069 0.000 2.316 36 G HA2 0.494 4.395 3.960 -0.099 0.000 0.296 36 G HA3 0.494 4.395 3.960 -0.099 0.000 0.296 36 G C -1.045 173.814 174.900 -0.068 0.000 1.399 36 G CA -0.577 44.461 45.100 -0.103 0.000 0.833 36 G HN 0.766 nan 8.290 nan 0.000 0.565 37 S N -1.273 114.407 115.700 -0.033 0.000 2.549 37 S HA 0.829 5.239 4.470 -0.099 0.000 0.297 37 S C -0.453 174.276 174.600 0.215 0.000 1.115 37 S CA -0.804 57.451 58.200 0.090 0.000 1.059 37 S CB 2.037 65.338 63.200 0.169 0.000 1.046 37 S HN 1.170 nan 8.310 nan 0.000 0.506 38 V N 1.132 121.167 119.914 0.202 0.000 2.555 38 V HA 0.513 4.573 4.120 -0.099 0.000 0.302 38 V C -0.294 175.888 176.094 0.147 0.000 1.038 38 V CA -0.665 61.766 62.300 0.218 0.000 0.887 38 V CB 1.332 33.206 31.823 0.083 0.000 0.991 38 V HN 1.154 nan 8.190 nan 0.000 0.434 39 C N 3.165 122.521 119.300 0.093 0.000 2.493 39 C HA 0.869 5.269 4.460 -0.099 0.000 0.326 39 C C 0.695 175.663 174.990 -0.037 0.000 1.200 39 C CA -0.722 58.210 59.018 -0.142 0.000 1.739 39 C CB 1.333 28.724 27.740 -0.581 0.000 2.300 39 C HN 1.024 nan 8.230 nan 0.000 0.500 40 A N 1.897 124.696 122.820 -0.035 0.000 2.316 40 A HA 0.885 5.146 4.320 -0.099 0.000 0.284 40 A C -0.147 177.461 177.584 0.040 0.000 1.115 40 A CA 0.004 52.054 52.037 0.022 0.000 0.812 40 A CB 0.512 19.529 19.000 0.028 0.000 1.064 40 A HN 1.550 nan 8.150 nan 0.000 0.489 41 A N 0.593 123.478 122.820 0.108 0.000 2.606 41 A HA 0.650 4.911 4.320 -0.099 0.000 0.293 41 A C -1.434 176.317 177.584 0.278 0.000 1.082 41 A CA -0.454 51.688 52.037 0.175 0.000 0.685 41 A CB 0.890 19.998 19.000 0.181 0.000 1.284 41 A HN 1.419 nan 8.150 nan 0.000 0.408 42 F N 1.636 121.657 119.950 0.119 0.000 2.385 42 F HA 0.526 4.993 4.527 -0.100 0.000 0.360 42 F C -0.204 175.669 175.800 0.122 0.000 1.122 42 F CA -1.139 56.922 58.000 0.103 0.000 1.090 42 F CB 1.141 40.175 39.000 0.057 0.000 1.150 42 F HN 0.562 nan 8.300 nan 0.000 0.472 43 D N 3.971 124.178 120.400 -0.320 0.000 2.393 43 D HA 0.099 4.680 4.640 -0.099 0.000 0.232 43 D C 1.228 177.028 176.300 -0.833 0.000 1.192 43 D CA 0.138 53.889 54.000 -0.416 0.000 0.882 43 D CB 1.007 41.736 40.800 -0.120 0.000 1.038 43 D HN 0.650 nan 8.370 nan 0.000 0.499 44 T N 1.018 115.122 114.554 -0.749 0.000 3.007 44 T HA -0.107 4.183 4.350 -0.099 0.000 0.270 44 T C 1.564 176.038 174.700 -0.376 0.000 1.107 44 T CA 0.787 62.515 62.100 -0.620 0.000 1.118 44 T CB 0.030 68.708 68.868 -0.317 0.000 0.889 44 T HN 0.275 nan 8.240 nan 0.000 0.506 45 K N 0.998 121.189 120.400 -0.348 0.000 2.044 45 K HA -0.025 4.236 4.320 -0.099 0.000 0.204 45 K C 2.732 179.234 176.600 -0.164 0.000 1.049 45 K CA 1.754 57.905 56.287 -0.228 0.000 0.945 45 K CB -0.190 32.174 32.500 -0.227 0.000 0.724 45 K HN 0.605 nan 8.250 nan 0.000 0.440 46 T N -3.677 110.777 114.554 -0.167 0.000 3.037 46 T HA 0.172 4.463 4.350 -0.099 0.000 0.252 46 T C 1.399 176.069 174.700 -0.049 0.000 1.073 46 T CA 0.665 62.719 62.100 -0.077 0.000 1.091 46 T CB 0.656 69.506 68.868 -0.030 0.000 0.935 46 T HN 0.351 nan 8.240 nan 0.000 0.488 47 G N 1.288 110.004 108.800 -0.140 0.000 2.176 47 G HA2 -0.200 3.701 3.960 -0.099 0.000 0.253 47 G HA3 -0.200 3.701 3.960 -0.099 0.000 0.253 47 G C -0.067 174.962 174.900 0.214 0.000 0.979 47 G CA 0.146 45.252 45.100 0.010 0.000 0.641 47 G HN 0.626 nan 8.290 nan 0.000 0.530 48 L N 0.512 121.806 121.223 0.118 0.000 2.418 48 L HA 0.529 4.810 4.340 -0.099 0.000 0.265 48 L C 1.279 178.326 176.870 0.294 0.000 1.143 48 L CA -0.793 54.180 54.840 0.222 0.000 0.809 48 L CB 0.672 42.864 42.059 0.222 0.000 1.124 48 L HN 0.050 nan 8.230 nan 0.000 0.456 49 R N 1.537 122.228 120.500 0.318 0.000 2.308 49 R HA 0.494 4.775 4.340 -0.099 0.000 0.305 49 R C -0.933 175.506 176.300 0.232 0.000 1.053 49 R CA -0.421 55.858 56.100 0.299 0.000 0.957 49 R CB 1.407 31.841 30.300 0.224 0.000 1.022 49 R HN 0.505 nan 8.270 nan 0.000 0.461 50 V N -0.585 119.451 119.914 0.204 0.000 2.823 50 V HA 0.810 4.870 4.120 -0.099 0.000 0.312 50 V C -0.402 175.760 176.094 0.113 0.000 1.072 50 V CA -1.225 61.170 62.300 0.158 0.000 0.937 50 V CB 1.938 33.851 31.823 0.151 0.000 1.013 50 V HN 0.796 nan 8.190 nan 0.000 0.430 51 A N 3.152 126.024 122.820 0.087 0.000 2.274 51 A HA 0.808 5.069 4.320 -0.099 0.000 0.309 51 A C -0.407 177.209 177.584 0.055 0.000 1.226 51 A CA -0.574 51.502 52.037 0.066 0.000 0.853 51 A CB 1.015 20.048 19.000 0.055 0.000 1.146 51 A HN 1.354 nan 8.150 nan 0.000 0.518 52 V N 3.607 123.577 119.914 0.095 0.000 2.357 52 V HA 0.349 4.410 4.120 -0.099 0.000 0.284 52 V C 0.201 176.447 176.094 0.253 0.000 1.018 52 V CA -0.665 61.725 62.300 0.151 0.000 0.841 52 V CB 1.349 33.312 31.823 0.233 0.000 0.991 52 V HN 0.900 nan 8.190 nan 0.000 0.437 53 K N 4.912 125.363 120.400 0.085 0.000 2.234 53 K HA 0.418 4.679 4.320 -0.099 0.000 0.277 53 K C -0.363 176.103 176.600 -0.223 0.000 1.038 53 K CA -0.625 55.660 56.287 -0.003 0.000 0.888 53 K CB 1.012 33.462 32.500 -0.083 0.000 1.091 53 K HN 0.657 nan 8.250 nan 0.000 0.467 54 K N 6.372 126.491 120.400 -0.469 0.000 2.234 54 K HA 0.216 4.477 4.320 -0.099 0.000 0.277 54 K C -0.614 175.605 176.600 -0.635 0.000 1.038 54 K CA -0.555 55.160 56.287 -0.952 0.000 0.888 54 K CB 0.647 32.119 32.500 -1.714 0.000 1.091 54 K HN 0.605 nan 8.250 nan 0.000 0.467 55 L N 3.852 124.729 121.223 -0.576 0.000 2.360 55 L HA 0.085 4.366 4.340 -0.099 0.000 0.276 55 L C 0.417 177.057 176.870 -0.383 0.000 1.121 55 L CA -0.335 54.270 54.840 -0.391 0.000 0.845 55 L CB 1.083 42.928 42.059 -0.357 0.000 1.143 55 L HN 0.696 nan 8.230 nan 0.000 0.452 56 S N 4.233 119.782 115.700 -0.252 0.000 2.405 56 S HA 0.269 4.680 4.470 -0.099 0.000 0.291 56 S C 0.404 174.908 174.600 -0.160 0.000 1.137 56 S CA -0.892 57.188 58.200 -0.200 0.000 1.061 56 S CB 0.738 63.870 63.200 -0.113 0.000 1.001 56 S HN 0.600 nan 8.310 nan 0.000 0.507 57 R N 1.530 121.909 120.500 -0.202 0.000 3.225 57 R HA -0.106 4.175 4.340 -0.099 0.000 0.245 57 R C -1.797 174.360 176.300 -0.238 0.000 0.928 57 R CA 0.593 56.574 56.100 -0.199 0.000 0.632 57 R CB -2.738 27.459 30.300 -0.173 0.000 1.038 57 R HN 0.645 nan 8.270 nan 0.000 0.461 58 P HA -0.131 nan 4.420 nan 0.000 0.226 58 P C 0.449 177.394 177.300 -0.591 0.000 1.146 58 P CA 1.100 63.896 63.100 -0.507 0.000 0.773 58 P CB 0.011 31.192 31.700 -0.865 0.000 0.772 59 F N -0.178 119.709 119.950 -0.106 0.000 2.791 59 F HA 0.240 4.708 4.527 -0.099 0.000 0.308 59 F C 2.100 177.835 175.800 -0.109 0.000 1.138 59 F CA -0.526 57.426 58.000 -0.080 0.000 1.294 59 F CB -0.509 38.434 39.000 -0.095 0.000 0.975 59 F HN -0.066 nan 8.300 nan 0.000 0.512 60 Q N 0.075 119.816 119.800 -0.099 0.000 2.311 60 Q HA 0.067 4.348 4.340 -0.099 0.000 0.203 60 Q C 0.591 176.519 176.000 -0.121 0.000 0.954 60 Q CA 0.923 56.632 55.803 -0.157 0.000 0.885 60 Q CB 0.094 28.653 28.738 -0.298 0.000 0.963 60 Q HN 0.310 nan 8.270 nan 0.000 0.471 61 S N -1.686 113.963 115.700 -0.086 0.000 2.671 61 S HA 0.421 4.831 4.470 -0.099 0.000 0.277 61 S C 0.483 175.136 174.600 0.089 0.000 1.165 61 S CA -0.919 57.283 58.200 0.003 0.000 0.822 61 S CB 0.494 63.686 63.200 -0.014 0.000 1.150 61 S HN 0.127 nan 8.310 nan 0.000 0.479 62 I N 0.496 121.124 120.570 0.097 0.000 2.202 62 I HA -0.061 4.049 4.170 -0.099 0.000 0.242 62 I C 2.339 178.473 176.117 0.030 0.000 1.091 62 I CA 1.103 62.484 61.300 0.135 0.000 1.368 62 I CB -0.316 37.779 38.000 0.158 0.000 1.058 62 I HN 0.676 nan 8.210 nan 0.000 0.410 63 I N 0.236 120.813 120.570 0.012 0.000 2.361 63 I HA -0.323 3.788 4.170 -0.099 0.000 0.251 63 I C 2.519 178.547 176.117 -0.149 0.000 1.133 63 I CA 1.874 63.132 61.300 -0.070 0.000 1.413 63 I CB -0.551 37.421 38.000 -0.047 0.000 1.073 63 I HN 0.236 nan 8.210 nan 0.000 0.424 64 H N -0.120 118.836 119.070 -0.190 0.000 2.307 64 H HA -0.023 4.474 4.556 -0.098 0.000 0.303 64 H C 2.191 177.358 175.328 -0.267 0.000 1.073 64 H CA 1.429 57.326 56.048 -0.252 0.000 1.338 64 H CB -0.079 29.560 29.762 -0.205 0.000 1.389 64 H HN 0.436 nan 8.280 nan 0.000 0.503 65 A N 1.297 124.102 122.820 -0.024 0.000 1.902 65 A HA -0.201 4.059 4.320 -0.099 0.000 0.217 65 A C 2.333 179.791 177.584 -0.210 0.000 1.181 65 A CA 1.828 53.881 52.037 0.026 0.000 0.623 65 A CB -0.448 18.768 19.000 0.360 0.000 0.818 65 A HN 0.337 nan 8.150 nan 0.000 0.443 66 K N -0.378 119.638 120.400 -0.639 0.000 2.097 66 K HA -0.190 4.070 4.320 -0.099 0.000 0.206 66 K C 2.338 178.680 176.600 -0.429 0.000 1.049 66 K CA 1.457 57.104 56.287 -1.066 0.000 0.933 66 K CB -0.185 31.628 32.500 -1.145 0.000 0.717 66 K HN 0.419 nan 8.250 nan 0.000 0.442 67 R N 0.451 120.746 120.500 -0.342 0.000 2.092 67 R HA -0.079 4.202 4.340 -0.099 0.000 0.231 67 R C 1.505 177.679 176.300 -0.210 0.000 1.119 67 R CA 1.926 57.857 56.100 -0.282 0.000 0.970 67 R CB -0.669 29.352 30.300 -0.465 0.000 0.864 67 R HN 0.176 nan 8.270 nan 0.000 0.440 68 T N 0.611 115.035 114.554 -0.216 0.000 2.746 68 T HA -0.184 4.107 4.350 -0.099 0.000 0.267 68 T C 1.494 176.173 174.700 -0.034 0.000 1.039 68 T CA 1.656 63.656 62.100 -0.168 0.000 1.142 68 T CB -0.522 68.174 68.868 -0.285 0.000 0.866 68 T HN 0.389 nan 8.240 nan 0.000 0.444 69 Y N 1.934 122.187 120.300 -0.078 0.000 2.200 69 Y HA -0.062 4.429 4.550 -0.098 0.000 0.290 69 Y C 2.710 178.563 175.900 -0.079 0.000 1.137 69 Y CA 1.311 59.397 58.100 -0.022 0.000 1.163 69 Y CB -0.174 38.317 38.460 0.051 0.000 0.988 69 Y HN -0.039 nan 8.280 nan 0.000 0.518 70 R N 0.452 120.966 120.500 0.024 0.000 2.083 70 R HA -0.237 4.044 4.340 -0.099 0.000 0.237 70 R C 2.357 178.633 176.300 -0.040 0.000 1.137 70 R CA 2.060 58.211 56.100 0.084 0.000 0.951 70 R CB -0.410 29.984 30.300 0.157 0.000 0.851 70 R HN 0.542 nan 8.270 nan 0.000 0.434 71 E N 0.062 120.212 120.200 -0.083 0.000 2.077 71 E HA -0.210 4.081 4.350 -0.099 0.000 0.193 71 E C 1.972 178.484 176.600 -0.147 0.000 0.989 71 E CA 1.129 57.458 56.400 -0.118 0.000 0.800 71 E CB -0.063 29.573 29.700 -0.107 0.000 0.746 71 E HN 0.280 nan 8.360 nan 0.000 0.452 72 L N 0.949 122.069 121.223 -0.171 0.000 2.093 72 L HA -0.073 4.208 4.340 -0.099 0.000 0.208 72 L C 2.179 178.944 176.870 -0.176 0.000 1.085 72 L CA 1.492 56.224 54.840 -0.179 0.000 0.755 72 L CB -0.218 41.739 42.059 -0.171 0.000 0.904 72 L HN -0.006 nan 8.230 nan 0.000 0.435 73 R N -0.767 119.574 120.500 -0.264 0.000 2.115 73 R HA -0.026 4.255 4.340 -0.099 0.000 0.226 73 R C 2.073 178.400 176.300 0.045 0.000 1.100 73 R CA 0.848 56.837 56.100 -0.184 0.000 0.980 73 R CB -0.730 29.304 30.300 -0.445 0.000 0.875 73 R HN 0.313 nan 8.270 nan 0.000 0.445 74 L N 0.734 121.955 121.223 -0.003 0.000 1.976 74 L HA -0.135 4.145 4.340 -0.099 0.000 0.209 74 L C 2.404 179.349 176.870 0.125 0.000 1.071 74 L CA 1.582 56.418 54.840 -0.006 0.000 0.746 74 L CB -1.148 40.898 42.059 -0.022 0.000 0.890 74 L HN 0.095 nan 8.230 nan 0.000 0.432 75 L N -1.058 120.205 121.223 0.066 0.000 2.046 75 L HA -0.237 4.044 4.340 -0.099 0.000 0.208 75 L C 2.507 179.455 176.870 0.130 0.000 1.077 75 L CA 1.158 56.055 54.840 0.096 0.000 0.747 75 L CB -0.603 41.441 42.059 -0.024 0.000 0.896 75 L HN 0.241 nan 8.230 nan 0.000 0.432 76 K N -0.737 119.731 120.400 0.114 0.000 2.160 76 K HA -0.266 3.995 4.320 -0.099 0.000 0.206 76 K C 2.046 178.783 176.600 0.230 0.000 1.047 76 K CA 1.747 58.153 56.287 0.198 0.000 0.930 76 K CB -0.209 32.399 32.500 0.181 0.000 0.720 76 K HN 0.369 nan 8.250 nan 0.000 0.450 77 H N -0.785 118.370 119.070 0.141 0.000 2.512 77 H HA 0.117 4.614 4.556 -0.099 0.000 0.279 77 H C -0.016 175.412 175.328 0.166 0.000 0.999 77 H CA 0.289 56.427 56.048 0.151 0.000 1.283 77 H CB 0.383 30.229 29.762 0.140 0.000 1.421 77 H HN -0.098 nan 8.280 nan 0.000 0.554 78 M N 1.953 121.701 119.600 0.248 0.000 2.135 78 M HA 0.183 4.603 4.480 -0.099 0.000 0.345 78 M C -0.718 175.677 176.300 0.159 0.000 1.340 78 M CA 0.363 55.810 55.300 0.245 0.000 1.162 78 M CB 0.674 33.413 32.600 0.231 0.000 1.570 78 M HN 0.137 nan 8.290 nan 0.000 0.454 79 K N 3.005 123.496 120.400 0.152 0.000 2.679 79 K HA 0.324 4.585 4.320 -0.099 0.000 0.188 79 K C -0.811 175.723 176.600 -0.110 0.000 1.055 79 K CA -0.332 55.987 56.287 0.052 0.000 1.006 79 K CB 1.177 33.718 32.500 0.068 0.000 1.317 79 K HN 0.535 nan 8.250 nan 0.000 0.584 80 H N 0.853 119.714 119.070 -0.349 0.000 2.974 80 H HA 0.126 4.621 4.556 -0.103 0.000 0.366 80 H C 0.095 175.249 175.328 -0.290 0.000 1.155 80 H CA -0.315 55.403 56.048 -0.550 0.000 1.186 80 H CB 1.632 30.647 29.762 -1.245 0.000 1.799 80 H HN 0.374 nan 8.280 nan 0.000 0.541 81 E N 2.062 121.957 120.200 -0.508 0.000 2.118 81 E HA -0.184 4.107 4.350 -0.099 0.000 0.195 81 E C 0.449 177.034 176.600 -0.025 0.000 0.992 81 E CA 1.623 57.887 56.400 -0.227 0.000 0.804 81 E CB 0.183 29.704 29.700 -0.298 0.000 0.741 81 E HN 0.553 nan 8.360 nan 0.000 0.458 82 N N -0.441 118.378 118.700 0.199 0.000 2.236 82 N HA 0.065 4.746 4.740 -0.099 0.000 0.196 82 N C -0.978 174.520 175.510 -0.021 0.000 1.114 82 N CA -0.240 52.838 53.050 0.048 0.000 0.859 82 N CB 1.247 39.723 38.487 -0.018 0.000 0.982 82 N HN -0.153 nan 8.380 nan 0.000 0.493 83 V N 1.401 121.312 119.914 -0.004 0.000 2.495 83 V HA 0.291 4.352 4.120 -0.099 0.000 0.298 83 V C -0.098 176.046 176.094 0.082 0.000 1.031 83 V CA -1.099 61.163 62.300 -0.063 0.000 0.871 83 V CB 2.097 33.759 31.823 -0.269 0.000 0.988 83 V HN 0.051 nan 8.190 nan 0.000 0.432 84 I N 4.168 124.867 120.570 0.215 0.000 2.662 84 I HA 0.441 4.552 4.170 -0.099 0.000 0.285 84 I C 0.827 177.078 176.117 0.224 0.000 1.161 84 I CA 1.149 62.576 61.300 0.212 0.000 1.415 84 I CB 0.204 38.307 38.000 0.172 0.000 1.385 84 I HN 0.744 nan 8.210 nan 0.000 0.552 85 G N 6.624 115.512 108.800 0.147 0.000 2.473 85 G HA2 0.526 4.427 3.960 -0.099 0.000 0.321 85 G HA3 0.526 4.427 3.960 -0.099 0.000 0.321 85 G C -1.448 173.490 174.900 0.064 0.000 1.200 85 G CA -0.875 44.299 45.100 0.125 0.000 0.963 85 G HN 0.557 nan 8.290 nan 0.000 0.483 86 L N 1.128 122.389 121.223 0.062 0.000 2.313 86 L HA 0.368 4.649 4.340 -0.099 0.000 0.282 86 L C 0.974 177.891 176.870 0.078 0.000 1.092 86 L CA -0.076 54.755 54.840 -0.014 0.000 0.831 86 L CB 0.762 42.739 42.059 -0.136 0.000 1.159 86 L HN 0.531 nan 8.230 nan 0.000 0.442 87 L N 2.759 123.992 121.223 0.018 0.000 2.298 87 L HA 0.312 4.593 4.340 -0.099 0.000 0.209 87 L C -0.036 176.984 176.870 0.251 0.000 1.084 87 L CA 0.266 55.167 54.840 0.102 0.000 0.816 87 L CB 0.107 42.145 42.059 -0.036 0.000 0.967 87 L HN 0.684 nan 8.230 nan 0.000 0.460 88 D N -1.986 118.451 120.400 0.063 0.000 2.683 88 D HA 0.416 4.996 4.640 -0.099 0.000 0.246 88 D C -1.712 174.483 176.300 -0.176 0.000 1.238 88 D CA -0.228 53.821 54.000 0.081 0.000 0.759 88 D CB 2.635 43.641 40.800 0.344 0.000 1.349 88 D HN -0.259 nan 8.370 nan 0.000 0.426 89 V N 2.911 122.724 119.914 -0.168 0.000 2.808 89 V HA 0.921 4.982 4.120 -0.099 0.000 0.308 89 V C -1.636 174.553 176.094 0.159 0.000 1.099 89 V CA -0.392 61.827 62.300 -0.136 0.000 0.920 89 V CB 1.225 32.860 31.823 -0.314 0.000 1.014 89 V HN 0.596 nan 8.190 nan 0.000 0.425 90 F N 2.359 122.377 119.950 0.114 0.000 2.715 90 F HA 0.933 5.400 4.527 -0.099 0.000 0.318 90 F C -0.680 175.292 175.800 0.287 0.000 1.141 90 F CA -0.503 57.617 58.000 0.200 0.000 0.950 90 F CB 1.833 40.981 39.000 0.247 0.000 1.374 90 F HN 0.618 nan 8.300 nan 0.000 0.477 91 T N 0.688 115.561 114.554 0.531 0.000 3.041 91 T HA 0.448 4.739 4.350 -0.099 0.000 0.321 91 T C -2.476 172.364 174.700 0.234 0.000 1.184 91 T CA -1.542 60.824 62.100 0.443 0.000 1.050 91 T CB 1.941 71.119 68.868 0.516 0.000 1.159 91 T HN 0.555 nan 8.240 nan 0.000 0.469 92 P HA 0.193 nan 4.420 nan 0.000 0.229 92 P C 0.491 177.645 177.300 -0.243 0.000 1.160 92 P CA 0.099 62.880 63.100 -0.531 0.000 0.777 92 P CB -0.165 31.366 31.700 -0.282 0.000 0.814 93 A N 0.926 123.783 122.820 0.062 0.000 2.498 93 A HA 0.072 4.333 4.320 -0.099 0.000 0.239 93 A C 1.395 179.052 177.584 0.120 0.000 1.068 93 A CA -0.042 52.086 52.037 0.152 0.000 0.766 93 A CB 0.044 19.279 19.000 0.392 0.000 1.003 93 A HN 0.073 nan 8.150 nan 0.000 0.497 94 R N 0.654 121.207 120.500 0.088 0.000 2.223 94 R HA 0.100 4.381 4.340 -0.099 0.000 0.198 94 R C 0.224 176.599 176.300 0.124 0.000 0.984 94 R CA 1.067 57.216 56.100 0.081 0.000 1.018 94 R CB 0.060 30.386 30.300 0.042 0.000 0.945 94 R HN 0.844 nan 8.270 nan 0.000 0.479 95 S N -1.022 114.742 115.700 0.106 0.000 2.579 95 S HA 0.157 4.567 4.470 -0.099 0.000 0.272 95 S C 0.338 174.813 174.600 -0.208 0.000 1.141 95 S CA -0.892 57.313 58.200 0.008 0.000 0.843 95 S CB 1.600 64.785 63.200 -0.024 0.000 1.122 95 S HN 0.003 nan 8.310 nan 0.000 0.468 96 L N 1.197 122.020 121.223 -0.666 0.000 2.137 96 L HA -0.066 4.215 4.340 -0.099 0.000 0.213 96 L C 2.037 178.744 176.870 -0.272 0.000 1.085 96 L CA 2.215 56.554 54.840 -0.835 0.000 0.760 96 L CB -1.110 40.470 42.059 -0.799 0.000 0.893 96 L HN 0.870 nan 8.230 nan 0.000 0.434 97 E N 0.044 120.141 120.200 -0.171 0.000 2.072 97 E HA -0.208 4.083 4.350 -0.099 0.000 0.191 97 E C 2.026 178.604 176.600 -0.037 0.000 0.985 97 E CA 1.675 58.022 56.400 -0.089 0.000 0.801 97 E CB -0.245 29.414 29.700 -0.069 0.000 0.750 97 E HN 0.815 nan 8.360 nan 0.000 0.452 98 E N -0.067 120.134 120.200 0.001 0.000 2.447 98 E HA -0.041 4.250 4.350 -0.099 0.000 0.195 98 E C -0.001 176.656 176.600 0.095 0.000 1.028 98 E CA -0.349 56.071 56.400 0.034 0.000 0.876 98 E CB -0.221 29.502 29.700 0.039 0.000 0.885 98 E HN 0.116 nan 8.360 nan 0.000 0.500 99 F N 3.015 122.939 119.950 -0.044 0.000 2.546 99 F HA -0.004 4.464 4.527 -0.099 0.000 0.388 99 F C 0.734 176.559 175.800 0.042 0.000 1.051 99 F CA 0.257 58.272 58.000 0.025 0.000 1.130 99 F CB 0.123 39.128 39.000 0.009 0.000 1.044 99 F HN -0.053 nan 8.300 nan 0.000 0.553 100 N N 2.535 121.015 118.700 -0.367 0.000 2.149 100 N HA 0.012 4.693 4.740 -0.099 0.000 0.229 100 N C -1.048 174.306 175.510 -0.259 0.000 1.284 100 N CA -0.017 52.862 53.050 -0.284 0.000 0.864 100 N CB 0.533 38.964 38.487 -0.093 0.000 1.169 100 N HN 0.493 nan 8.380 nan 0.000 0.478 101 D N 0.382 120.642 120.400 -0.233 0.000 2.350 101 D HA 0.420 5.001 4.640 -0.099 0.000 0.245 101 D C -0.811 175.462 176.300 -0.044 0.000 1.036 101 D CA -0.260 53.635 54.000 -0.175 0.000 0.848 101 D CB 2.939 43.694 40.800 -0.074 0.000 1.307 101 D HN -0.231 nan 8.370 nan 0.000 0.469 102 V N 2.358 122.134 119.914 -0.230 0.000 2.531 102 V HA 0.389 4.450 4.120 -0.099 0.000 0.301 102 V C -1.244 174.592 176.094 -0.430 0.000 1.034 102 V CA -0.801 61.418 62.300 -0.135 0.000 0.865 102 V CB 0.959 32.725 31.823 -0.094 0.000 0.995 102 V HN 0.442 nan 8.190 nan 0.000 0.424 103 Y N 4.730 124.724 120.300 -0.510 0.000 2.328 103 Y HA 0.691 5.182 4.550 -0.099 0.000 0.336 103 Y C -0.097 175.431 175.900 -0.621 0.000 0.960 103 Y CA -0.770 56.914 58.100 -0.693 0.000 1.134 103 Y CB 1.600 39.339 38.460 -1.201 0.000 1.166 103 Y HN 0.452 nan 8.280 nan 0.000 0.464 104 L N 4.122 125.184 121.223 -0.268 0.000 2.322 104 L HA 0.781 5.062 4.340 -0.099 0.000 0.279 104 L C -0.763 176.025 176.870 -0.135 0.000 1.036 104 L CA -1.086 53.626 54.840 -0.213 0.000 0.807 104 L CB 1.426 43.370 42.059 -0.191 0.000 1.226 104 L HN 0.284 nan 8.230 nan 0.000 0.433 105 V N 1.001 120.848 119.914 -0.112 0.000 2.483 105 V HA 0.645 4.706 4.120 -0.099 0.000 0.297 105 V C 0.062 176.125 176.094 -0.050 0.000 1.027 105 V CA -0.451 61.815 62.300 -0.057 0.000 0.855 105 V CB 1.555 33.358 31.823 -0.033 0.000 0.995 105 V HN 0.946 nan 8.190 nan 0.000 0.424 106 T N 0.190 114.725 114.554 -0.031 0.000 2.831 106 T HA 0.560 4.851 4.350 -0.099 0.000 0.287 106 T C -0.236 174.465 174.700 0.002 0.000 1.070 106 T CA -0.767 61.311 62.100 -0.036 0.000 1.010 106 T CB 1.498 70.363 68.868 -0.005 0.000 1.264 106 T HN 0.518 nan 8.240 nan 0.000 0.532 107 H N -0.258 118.846 119.070 0.056 0.000 2.836 107 H HA 0.435 4.932 4.556 -0.099 0.000 0.368 107 H C -0.354 175.004 175.328 0.050 0.000 1.164 107 H CA -0.287 55.796 56.048 0.059 0.000 1.425 107 H CB 0.779 30.571 29.762 0.050 0.000 1.414 107 H HN 0.500 nan 8.280 nan 0.000 0.614 108 L N 2.664 124.020 121.223 0.223 0.000 2.334 108 L HA 0.347 4.627 4.340 -0.099 0.000 0.276 108 L C -0.831 176.087 176.870 0.081 0.000 1.014 108 L CA -0.437 54.478 54.840 0.125 0.000 0.815 108 L CB 0.972 43.103 42.059 0.120 0.000 1.268 108 L HN 0.445 nan 8.230 nan 0.000 0.428 109 M N 2.201 121.834 119.600 0.055 0.000 2.691 109 M HA 0.430 4.851 4.480 -0.099 0.000 0.293 109 M C 0.955 177.271 176.300 0.026 0.000 1.259 109 M CA -0.396 54.923 55.300 0.032 0.000 0.827 109 M CB 1.016 33.630 32.600 0.023 0.000 1.753 109 M HN 0.629 nan 8.290 nan 0.000 0.465 110 G N 0.626 109.438 108.800 0.020 0.000 2.394 110 G HA2 0.364 4.265 3.960 -0.099 0.000 0.214 110 G HA3 0.364 4.265 3.960 -0.099 0.000 0.214 110 G C 0.284 175.191 174.900 0.011 0.000 1.176 110 G CA 1.040 46.150 45.100 0.017 0.000 0.786 110 G HN 0.923 nan 8.290 nan 0.000 0.533 111 A N -0.619 122.206 122.820 0.008 0.000 2.511 111 A HA 0.558 4.819 4.320 -0.099 0.000 0.293 111 A C -1.784 175.796 177.584 -0.005 0.000 1.098 111 A CA -0.103 51.934 52.037 0.001 0.000 0.643 111 A CB 0.382 19.382 19.000 0.001 0.000 1.302 111 A HN 0.270 nan 8.150 nan 0.000 0.446 112 D N -0.567 119.825 120.400 -0.014 0.000 2.387 112 D HA 0.510 5.090 4.640 -0.099 0.000 0.255 112 D C 0.710 176.995 176.300 -0.025 0.000 1.081 112 D CA -0.722 53.263 54.000 -0.025 0.000 0.994 112 D CB 0.381 41.158 40.800 -0.038 0.000 1.127 112 D HN 0.330 nan 8.370 nan 0.000 0.513 113 L N -0.062 121.140 121.223 -0.036 0.000 2.549 113 L HA -0.116 4.164 4.340 -0.099 0.000 0.230 113 L C 1.435 178.292 176.870 -0.021 0.000 1.162 113 L CA 0.528 55.351 54.840 -0.029 0.000 0.834 113 L CB -0.618 41.416 42.059 -0.042 0.000 0.947 113 L HN 0.397 nan 8.230 nan 0.000 0.452 114 N N 0.806 119.490 118.700 -0.026 0.000 2.216 114 N HA -0.127 4.554 4.740 -0.099 0.000 0.183 114 N C 1.156 176.668 175.510 0.003 0.000 1.017 114 N CA 1.195 54.240 53.050 -0.008 0.000 0.861 114 N CB -0.187 38.289 38.487 -0.018 0.000 0.986 114 N HN 0.488 nan 8.380 nan 0.000 0.428 115 N N -0.189 118.509 118.700 -0.003 0.000 2.322 115 N HA 0.068 4.749 4.740 -0.099 0.000 0.194 115 N C 0.941 176.452 175.510 0.002 0.000 1.126 115 N CA 0.055 53.106 53.050 0.001 0.000 0.845 115 N CB 0.471 38.958 38.487 -0.001 0.000 0.976 115 N HN 0.302 nan 8.380 nan 0.000 0.475 116 I N -3.095 117.476 120.570 0.001 0.000 3.812 116 I HA 0.116 4.227 4.170 -0.099 0.000 0.292 116 I C 1.391 177.504 176.117 -0.006 0.000 1.206 116 I CA 0.282 61.581 61.300 -0.002 0.000 1.370 116 I CB -0.529 37.469 38.000 -0.002 0.000 1.328 116 I HN -0.187 nan 8.210 nan 0.000 0.453 117 V N 1.052 120.966 119.914 -0.000 0.000 2.828 117 V HA -0.202 3.859 4.120 -0.099 0.000 0.260 117 V C 2.491 178.588 176.094 0.006 0.000 1.101 117 V CA 2.020 64.321 62.300 0.002 0.000 1.123 117 V CB -1.812 30.023 31.823 0.019 0.000 0.704 117 V HN 0.382 nan 8.190 nan 0.000 0.493 118 K N 1.008 121.414 120.400 0.010 0.000 2.002 118 K HA -0.103 4.157 4.320 -0.099 0.000 0.209 118 K C 1.359 177.962 176.600 0.005 0.000 1.048 118 K CA 1.905 58.199 56.287 0.012 0.000 0.930 118 K CB -0.318 32.190 32.500 0.014 0.000 0.714 118 K HN 0.787 nan 8.250 nan 0.000 0.438 119 C N 0.242 119.541 119.300 -0.001 0.000 3.094 119 C HA 0.497 4.897 4.460 -0.099 0.000 0.262 119 C C -0.974 174.006 174.990 -0.016 0.000 1.459 119 C CA -1.111 57.904 59.018 -0.005 0.000 1.570 119 C CB -0.434 27.306 27.740 -0.001 0.000 2.056 119 C HN 0.111 nan 8.230 nan 0.000 0.499 120 Q N 1.374 121.157 119.800 -0.028 0.000 2.309 120 Q HA 0.381 4.662 4.340 -0.099 0.000 0.273 120 Q C -1.387 174.575 176.000 -0.064 0.000 1.040 120 Q CA -0.142 55.627 55.803 -0.057 0.000 0.834 120 Q CB 2.935 31.623 28.738 -0.084 0.000 1.345 120 Q HN 0.728 nan 8.270 nan 0.000 0.414 121 K N 3.062 123.419 120.400 -0.072 0.000 2.211 121 K HA 0.452 4.713 4.320 -0.099 0.000 0.275 121 K C -1.093 175.425 176.600 -0.137 0.000 1.024 121 K CA -0.479 55.770 56.287 -0.064 0.000 0.887 121 K CB 0.473 32.958 32.500 -0.025 0.000 1.084 121 K HN 0.408 nan 8.250 nan 0.000 0.463 122 L N 4.347 125.504 121.223 -0.111 0.000 2.295 122 L HA 0.237 4.517 4.340 -0.099 0.000 0.281 122 L C 0.339 177.243 176.870 0.057 0.000 1.018 122 L CA -0.689 54.056 54.840 -0.158 0.000 0.841 122 L CB 1.305 43.298 42.059 -0.110 0.000 1.218 122 L HN 0.682 nan 8.230 nan 0.000 0.424 123 T N -2.683 112.004 114.554 0.223 0.000 2.856 123 T HA 0.024 4.315 4.350 -0.099 0.000 0.306 123 T C 0.917 175.743 174.700 0.209 0.000 1.062 123 T CA -0.389 61.842 62.100 0.218 0.000 1.083 123 T CB 0.886 69.893 68.868 0.231 0.000 0.984 123 T HN 0.664 nan 8.240 nan 0.000 0.542 124 D N 0.139 120.627 120.400 0.146 0.000 2.239 124 D HA -0.188 4.393 4.640 -0.099 0.000 0.202 124 D C 1.566 177.959 176.300 0.154 0.000 0.993 124 D CA 1.533 55.623 54.000 0.150 0.000 0.874 124 D CB -0.198 40.677 40.800 0.126 0.000 0.922 124 D HN 0.790 nan 8.370 nan 0.000 0.464 125 D N -1.826 118.650 120.400 0.126 0.000 2.149 125 D HA -0.118 4.463 4.640 -0.099 0.000 0.201 125 D C 1.655 178.037 176.300 0.137 0.000 0.972 125 D CA 0.994 55.056 54.000 0.103 0.000 0.835 125 D CB -0.045 40.770 40.800 0.025 0.000 0.966 125 D HN 0.349 nan 8.370 nan 0.000 0.476 126 H N -0.977 118.169 119.070 0.126 0.000 2.353 126 H HA -0.122 4.376 4.556 -0.097 0.000 0.298 126 H C 2.137 177.555 175.328 0.150 0.000 1.103 126 H CA 1.668 57.800 56.048 0.139 0.000 1.293 126 H CB -0.079 29.743 29.762 0.099 0.000 1.372 126 H HN 0.039 nan 8.280 nan 0.000 0.501 127 V N 0.446 120.521 119.914 0.268 0.000 2.307 127 V HA -0.278 3.782 4.120 -0.099 0.000 0.245 127 V C 2.232 178.467 176.094 0.236 0.000 1.045 127 V CA 1.866 64.302 62.300 0.227 0.000 1.024 127 V CB -0.545 31.415 31.823 0.228 0.000 0.651 127 V HN 0.492 nan 8.190 nan 0.000 0.449 128 Q N -1.114 118.791 119.800 0.175 0.000 2.077 128 Q HA -0.264 4.016 4.340 -0.099 0.000 0.206 128 Q C 2.219 178.348 176.000 0.216 0.000 0.989 128 Q CA 2.265 58.134 55.803 0.111 0.000 0.853 128 Q CB -0.315 28.457 28.738 0.057 0.000 0.907 128 Q HN 0.613 nan 8.270 nan 0.000 0.418 129 F N 0.865 120.720 119.950 -0.159 0.000 2.146 129 F HA -0.132 4.330 4.527 -0.109 0.000 0.298 129 F C 1.885 177.614 175.800 -0.118 0.000 1.096 129 F CA 1.057 58.801 58.000 -0.427 0.000 1.275 129 F CB -0.291 38.475 39.000 -0.389 0.000 1.008 129 F HN -0.018 nan 8.300 nan 0.000 0.480 130 L N -0.596 120.631 121.223 0.007 0.000 2.056 130 L HA -0.237 4.043 4.340 -0.099 0.000 0.207 130 L C 2.378 179.219 176.870 -0.049 0.000 1.078 130 L CA 0.728 55.528 54.840 -0.065 0.000 0.749 130 L CB -0.530 41.555 42.059 0.045 0.000 0.901 130 L HN 0.085 nan 8.230 nan 0.000 0.433 131 I N -1.223 119.409 120.570 0.104 0.000 2.353 131 I HA -0.284 3.827 4.170 -0.099 0.000 0.248 131 I C 2.448 178.540 176.117 -0.042 0.000 1.119 131 I CA 1.363 62.746 61.300 0.138 0.000 1.417 131 I CB -1.125 37.108 38.000 0.388 0.000 1.078 131 I HN 0.257 nan 8.210 nan 0.000 0.421 132 Y N 2.256 122.422 120.300 -0.223 0.000 2.193 132 Y HA -0.292 4.190 4.550 -0.114 0.000 0.285 132 Y C 2.675 178.330 175.900 -0.407 0.000 1.166 132 Y CA 1.940 59.674 58.100 -0.609 0.000 1.181 132 Y CB -0.241 37.973 38.460 -0.410 0.000 0.976 132 Y HN 0.250 nan 8.280 nan 0.000 0.520 133 Q N -0.207 119.362 119.800 -0.384 0.000 2.123 133 Q HA -0.115 4.165 4.340 -0.099 0.000 0.199 133 Q C 2.337 178.132 176.000 -0.342 0.000 0.966 133 Q CA 1.735 57.289 55.803 -0.415 0.000 0.845 133 Q CB -0.099 28.375 28.738 -0.440 0.000 0.907 133 Q HN 0.551 nan 8.270 nan 0.000 0.439 134 I N 0.757 121.166 120.570 -0.269 0.000 2.099 134 I HA -0.330 3.781 4.170 -0.099 0.000 0.239 134 I C 2.131 178.096 176.117 -0.254 0.000 1.066 134 I CA 1.351 62.524 61.300 -0.213 0.000 1.324 134 I CB -0.352 37.564 38.000 -0.139 0.000 1.037 134 I HN 0.216 nan 8.210 nan 0.000 0.401 135 L N 0.057 121.109 121.223 -0.285 0.000 2.191 135 L HA -0.188 4.092 4.340 -0.099 0.000 0.212 135 L C 2.722 179.390 176.870 -0.337 0.000 1.103 135 L CA 1.079 55.752 54.840 -0.280 0.000 0.769 135 L CB -0.597 41.289 42.059 -0.289 0.000 0.908 135 L HN 0.227 nan 8.230 nan 0.000 0.438 136 R N 0.337 120.564 120.500 -0.456 0.000 2.075 136 R HA -0.109 4.172 4.340 -0.099 0.000 0.232 136 R C 2.331 178.408 176.300 -0.371 0.000 1.126 136 R CA 1.363 57.221 56.100 -0.405 0.000 0.963 136 R CB -0.429 29.566 30.300 -0.508 0.000 0.858 136 R HN 0.360 nan 8.270 nan 0.000 0.435 137 G N 0.957 109.511 108.800 -0.410 0.000 2.418 137 G HA2 -0.220 3.681 3.960 -0.099 0.000 0.217 137 G HA3 -0.220 3.681 3.960 -0.099 0.000 0.217 137 G C 1.454 176.088 174.900 -0.443 0.000 1.158 137 G CA 0.527 45.307 45.100 -0.532 0.000 0.771 137 G HN 0.202 nan 8.290 nan 0.000 0.545 138 L N 0.076 121.063 121.223 -0.393 0.000 2.017 138 L HA -0.077 4.204 4.340 -0.099 0.000 0.208 138 L C 2.850 179.410 176.870 -0.518 0.000 1.073 138 L CA 1.593 56.106 54.840 -0.544 0.000 0.745 138 L CB -0.424 41.375 42.059 -0.432 0.000 0.894 138 L HN 0.216 nan 8.230 nan 0.000 0.432 139 K N -0.338 119.907 120.400 -0.258 0.000 2.074 139 K HA -0.289 3.972 4.320 -0.099 0.000 0.209 139 K C 2.266 178.820 176.600 -0.076 0.000 1.048 139 K CA 2.074 58.303 56.287 -0.097 0.000 0.926 139 K CB -0.312 32.155 32.500 -0.054 0.000 0.713 139 K HN 0.202 nan 8.250 nan 0.000 0.444 140 Y N 1.029 121.164 120.300 -0.275 0.000 2.163 140 Y HA -0.153 4.335 4.550 -0.103 0.000 0.288 140 Y C 1.997 177.760 175.900 -0.228 0.000 1.136 140 Y CA 1.605 59.557 58.100 -0.246 0.000 1.147 140 Y CB -0.110 38.077 38.460 -0.454 0.000 0.987 140 Y HN -0.002 nan 8.280 nan 0.000 0.509 141 I N -0.315 120.153 120.570 -0.171 0.000 2.163 141 I HA -0.393 3.717 4.170 -0.099 0.000 0.243 141 I C 2.051 178.089 176.117 -0.131 0.000 1.085 141 I CA 2.002 63.155 61.300 -0.244 0.000 1.347 141 I CB -0.508 37.259 38.000 -0.387 0.000 1.044 141 I HN 0.363 nan 8.210 nan 0.000 0.408 142 H N -0.553 118.463 119.070 -0.090 0.000 2.495 142 H HA -0.093 4.403 4.556 -0.099 0.000 0.287 142 H C 2.434 177.732 175.328 -0.050 0.000 1.033 142 H CA 1.008 57.026 56.048 -0.049 0.000 1.307 142 H CB 0.084 29.833 29.762 -0.023 0.000 1.401 142 H HN 0.380 nan 8.280 nan 0.000 0.555 143 S N 0.579 116.290 115.700 0.017 0.000 2.453 143 S HA -0.002 4.409 4.470 -0.099 0.000 0.231 143 S C 1.923 176.505 174.600 -0.030 0.000 1.005 143 S CA 0.496 58.682 58.200 -0.023 0.000 0.949 143 S CB 0.093 63.243 63.200 -0.083 0.000 0.774 143 S HN 0.372 nan 8.310 nan 0.000 0.510 144 A N 1.218 124.004 122.820 -0.056 0.000 2.476 144 A HA 0.278 4.538 4.320 -0.099 0.000 0.263 144 A C 0.361 177.979 177.584 0.057 0.000 1.342 144 A CA -0.070 51.969 52.037 0.004 0.000 0.926 144 A CB -0.736 18.245 19.000 -0.030 0.000 1.019 144 A HN 0.383 nan 8.150 nan 0.000 0.515 145 D N -0.199 120.239 120.400 0.064 0.000 2.701 145 D HA -0.157 4.424 4.640 -0.099 0.000 0.235 145 D C -0.321 176.041 176.300 0.103 0.000 1.155 145 D CA 1.111 55.161 54.000 0.083 0.000 0.649 145 D CB -0.746 40.103 40.800 0.083 0.000 1.050 145 D HN 0.541 nan 8.370 nan 0.000 0.425 146 I N 0.636 121.261 120.570 0.092 0.000 2.530 146 I HA 0.430 4.541 4.170 -0.099 0.000 0.297 146 I C 0.686 176.910 176.117 0.179 0.000 1.011 146 I CA -0.898 60.457 61.300 0.090 0.000 1.107 146 I CB 1.833 39.817 38.000 -0.026 0.000 1.285 146 I HN -0.174 nan 8.210 nan 0.000 0.436 147 I N 4.226 124.893 120.570 0.163 0.000 2.530 147 I HA 0.252 4.363 4.170 -0.099 0.000 0.297 147 I C 0.945 177.186 176.117 0.206 0.000 1.011 147 I CA -0.600 60.822 61.300 0.203 0.000 1.107 147 I CB 1.903 39.982 38.000 0.131 0.000 1.285 147 I HN 0.608 nan 8.210 nan 0.000 0.436 148 H N 5.181 124.342 119.070 0.152 0.000 2.276 148 H HA 0.120 4.617 4.556 -0.100 0.000 0.307 148 H C 1.309 176.676 175.328 0.065 0.000 1.061 148 H CA 1.960 58.084 56.048 0.127 0.000 1.336 148 H CB 0.434 30.261 29.762 0.108 0.000 1.396 148 H HN 0.632 nan 8.280 nan 0.000 0.503 149 R N -0.989 119.670 120.500 0.265 0.000 3.415 149 R HA -0.161 4.120 4.340 -0.099 0.000 0.433 149 R C -0.661 175.693 176.300 0.091 0.000 0.524 149 R CA 1.307 57.461 56.100 0.090 0.000 1.484 149 R CB -1.314 29.014 30.300 0.046 0.000 2.053 149 R HN 0.379 nan 8.270 nan 0.000 0.346 150 D N 0.648 121.188 120.400 0.233 0.000 2.849 150 D HA 0.231 4.811 4.640 -0.099 0.000 0.314 150 D C -1.018 175.189 176.300 -0.155 0.000 1.210 150 D CA -0.155 53.903 54.000 0.098 0.000 0.756 150 D CB 0.332 41.217 40.800 0.141 0.000 1.222 150 D HN 0.106 nan 8.370 nan 0.000 0.521 151 L N 2.439 123.429 121.223 -0.388 0.000 2.290 151 L HA 0.429 4.710 4.340 -0.099 0.000 0.284 151 L C -0.208 176.477 176.870 -0.307 0.000 1.078 151 L CA 0.112 54.596 54.840 -0.592 0.000 0.815 151 L CB 0.434 42.230 42.059 -0.439 0.000 1.162 151 L HN 0.246 nan 8.230 nan 0.000 0.435 152 K N 3.025 123.208 120.400 -0.362 0.000 2.597 152 K HA 0.424 4.685 4.320 -0.099 0.000 0.282 152 K C -2.793 173.550 176.600 -0.428 0.000 0.975 152 K CA -1.525 54.432 56.287 -0.551 0.000 0.867 152 K CB 1.148 33.348 32.500 -0.500 0.000 1.465 152 K HN 0.002 nan 8.250 nan 0.000 0.417 153 P HA -0.314 nan 4.420 nan 0.000 0.217 153 P C 1.279 178.478 177.300 -0.168 0.000 1.158 153 P CA 2.472 65.417 63.100 -0.260 0.000 0.887 153 P CB -0.041 31.531 31.700 -0.214 0.000 0.792 154 S N -0.848 114.752 115.700 -0.166 0.000 2.493 154 S HA -0.174 4.237 4.470 -0.099 0.000 0.243 154 S C 0.959 175.509 174.600 -0.084 0.000 0.991 154 S CA 1.399 59.535 58.200 -0.106 0.000 0.957 154 S CB -1.432 61.710 63.200 -0.097 0.000 0.756 154 S HN 0.339 nan 8.310 nan 0.000 0.521 155 N N 0.470 119.118 118.700 -0.086 0.000 2.480 155 N HA 0.382 5.063 4.740 -0.099 0.000 0.281 155 N C -0.836 174.667 175.510 -0.013 0.000 1.381 155 N CA -0.387 52.646 53.050 -0.029 0.000 0.903 155 N CB 0.120 38.629 38.487 0.036 0.000 1.274 155 N HN 0.342 nan 8.380 nan 0.000 0.505 156 L N 0.558 121.754 121.223 -0.046 0.000 2.470 156 L HA 0.648 4.929 4.340 -0.099 0.000 0.253 156 L C -0.245 176.604 176.870 -0.034 0.000 1.163 156 L CA -0.933 53.881 54.840 -0.043 0.000 0.932 156 L CB 1.199 43.213 42.059 -0.076 0.000 1.213 156 L HN 0.190 nan 8.230 nan 0.000 0.485 157 A N 2.268 125.078 122.820 -0.015 0.000 2.425 157 A HA 0.680 4.940 4.320 -0.099 0.000 0.249 157 A C -0.193 177.383 177.584 -0.013 0.000 1.084 157 A CA -0.022 52.010 52.037 -0.009 0.000 0.781 157 A CB 0.938 19.942 19.000 0.006 0.000 1.019 157 A HN 0.367 nan 8.150 nan 0.000 0.490 158 V N 2.644 122.555 119.914 -0.006 0.000 3.049 158 V HA 0.385 4.446 4.120 -0.099 0.000 0.309 158 V C -0.665 175.437 176.094 0.013 0.000 1.148 158 V CA -0.908 61.391 62.300 -0.002 0.000 0.990 158 V CB 2.555 34.378 31.823 -0.000 0.000 1.039 158 V HN 1.031 nan 8.190 nan 0.000 0.430 159 N N 0.918 119.633 118.700 0.026 0.000 2.518 159 N HA 0.389 5.070 4.740 -0.099 0.000 0.284 159 N C 0.702 176.243 175.510 0.052 0.000 1.230 159 N CA -0.559 52.512 53.050 0.035 0.000 0.941 159 N CB 1.691 40.199 38.487 0.035 0.000 1.219 159 N HN 0.797 nan 8.380 nan 0.000 0.560 160 E N 0.121 120.349 120.200 0.046 0.000 2.058 160 E HA -0.184 4.107 4.350 -0.099 0.000 0.194 160 E C -0.264 176.379 176.600 0.072 0.000 0.997 160 E CA 1.695 58.126 56.400 0.051 0.000 0.801 160 E CB -0.069 29.653 29.700 0.036 0.000 0.746 160 E HN 0.669 nan 8.360 nan 0.000 0.450 161 D N -1.637 118.806 120.400 0.071 0.000 2.434 161 D HA 0.058 4.639 4.640 -0.099 0.000 0.232 161 D C 0.058 176.447 176.300 0.149 0.000 1.166 161 D CA 0.158 54.208 54.000 0.083 0.000 0.830 161 D CB -0.084 40.749 40.800 0.055 0.000 0.960 161 D HN 0.197 nan 8.370 nan 0.000 0.497 162 C N 0.359 119.757 119.300 0.164 0.000 4.417 162 C HA -0.207 4.194 4.460 -0.099 0.000 0.284 162 C C 0.264 175.382 174.990 0.214 0.000 1.379 162 C CA 0.054 59.210 59.018 0.230 0.000 1.918 162 C CB -2.381 25.560 27.740 0.335 0.000 1.280 162 C HN 0.568 nan 8.230 nan 0.000 0.783 163 E N -0.215 120.064 120.200 0.132 0.000 2.343 163 E HA 0.569 4.859 4.350 -0.099 0.000 0.269 163 E C -0.113 176.451 176.600 -0.060 0.000 1.047 163 E CA -0.015 56.397 56.400 0.020 0.000 0.874 163 E CB 0.992 30.715 29.700 0.039 0.000 1.033 163 E HN 0.561 nan 8.360 nan 0.000 0.409 164 L N 2.209 123.349 121.223 -0.139 0.000 2.408 164 L HA 0.539 4.820 4.340 -0.099 0.000 0.268 164 L C -1.434 175.381 176.870 -0.091 0.000 0.986 164 L CA -0.487 54.283 54.840 -0.117 0.000 0.820 164 L CB 1.230 43.191 42.059 -0.164 0.000 1.303 164 L HN 0.383 nan 8.230 nan 0.000 0.411 165 K N 4.812 125.184 120.400 -0.047 0.000 2.426 165 K HA 0.587 4.847 4.320 -0.099 0.000 0.251 165 K C -1.412 175.197 176.600 0.015 0.000 0.941 165 K CA -0.649 55.631 56.287 -0.012 0.000 0.808 165 K CB 2.565 35.080 32.500 0.025 0.000 1.265 165 K HN 0.508 nan 8.250 nan 0.000 0.432 166 I N 4.074 124.673 120.570 0.048 0.000 2.353 166 I HA 0.314 4.424 4.170 -0.099 0.000 0.293 166 I C -0.363 175.912 176.117 0.263 0.000 0.992 166 I CA -0.659 60.716 61.300 0.125 0.000 1.268 166 I CB 0.676 38.735 38.000 0.099 0.000 1.387 166 I HN 0.258 nan 8.210 nan 0.000 0.478 167 L N 4.615 125.959 121.223 0.202 0.000 2.303 167 L HA 0.554 4.835 4.340 -0.099 0.000 0.266 167 L C -0.139 176.720 176.870 -0.018 0.000 1.011 167 L CA -0.890 53.990 54.840 0.066 0.000 0.818 167 L CB 1.140 43.189 42.059 -0.018 0.000 1.326 167 L HN 0.568 nan 8.230 nan 0.000 0.435 168 D N 0.087 120.273 120.400 -0.357 0.000 2.945 168 D HA -0.201 4.379 4.640 -0.099 0.000 0.225 168 D C -0.419 175.493 176.300 -0.646 0.000 1.158 168 D CA 0.976 54.722 54.000 -0.423 0.000 0.805 168 D CB -1.494 39.188 40.800 -0.197 0.000 1.098 168 D HN 0.374 nan 8.370 nan 0.000 0.426 169 F N -1.649 117.951 119.950 -0.583 0.000 2.382 169 F HA 0.540 5.010 4.527 -0.095 0.000 0.331 169 F C 1.731 177.310 175.800 -0.368 0.000 1.121 169 F CA -0.319 57.210 58.000 -0.785 0.000 1.183 169 F CB 0.627 39.352 39.000 -0.459 0.000 1.207 169 F HN 0.005 nan 8.300 nan 0.000 0.555 170 G N 1.036 109.799 108.800 -0.061 0.000 2.168 170 G HA2 -0.240 3.661 3.960 -0.099 0.000 0.263 170 G HA3 -0.240 3.661 3.960 -0.099 0.000 0.263 170 G C -0.359 174.528 174.900 -0.022 0.000 0.977 170 G CA 0.334 45.441 45.100 0.012 0.000 0.659 170 G HN 0.612 nan 8.290 nan 0.000 0.533 180 T N 0.220 114.797 114.554 0.038 0.000 2.876 180 T HA 0.735 5.026 4.350 -0.099 0.000 0.289 180 T C 0.262 174.993 174.700 0.051 0.000 1.014 180 T CA 1.020 63.179 62.100 0.098 0.000 0.986 180 T CB 1.862 70.823 68.868 0.155 0.000 1.021 180 T HN 0.759 nan 8.240 nan 0.000 0.458 181 G N 2.678 111.525 108.800 0.080 0.000 2.451 181 G HA2 -0.164 3.737 3.960 -0.099 0.000 0.208 181 G HA3 -0.164 3.737 3.960 -0.099 0.000 0.208 181 G C -1.149 173.847 174.900 0.160 0.000 1.248 181 G CA -0.182 44.986 45.100 0.113 0.000 0.989 181 G HN 0.918 nan 8.290 nan 0.000 0.559 182 Y N 1.866 122.199 120.300 0.056 0.000 2.736 182 Y HA 0.510 5.001 4.550 -0.098 0.000 0.339 182 Y C 0.867 176.746 175.900 -0.035 0.000 1.301 182 Y CA -0.038 58.132 58.100 0.117 0.000 1.676 182 Y CB -0.102 38.454 38.460 0.160 0.000 1.725 182 Y HN 0.932 nan 8.280 nan 0.000 0.466 183 V N 0.171 119.842 119.914 -0.404 0.000 2.823 183 V HA 0.797 4.858 4.120 -0.099 0.000 0.312 183 V C 0.538 175.870 176.094 -1.270 0.000 1.072 183 V CA -0.359 61.570 62.300 -0.619 0.000 0.937 183 V CB 1.399 33.025 31.823 -0.329 0.000 1.013 183 V HN 0.411 nan 8.190 nan 0.000 0.430 184 A N 1.714 123.822 122.820 -1.186 0.000 2.169 184 A HA 0.074 4.335 4.320 -0.099 0.000 0.212 184 A C 1.921 179.207 177.584 -0.497 0.000 1.153 184 A CA 1.347 52.622 52.037 -1.270 0.000 0.756 184 A CB -0.736 17.889 19.000 -0.625 0.000 0.813 184 A HN 1.389 nan 8.150 nan 0.000 0.471 185 T N -2.913 111.418 114.554 -0.371 0.000 3.072 185 T HA -0.046 4.244 4.350 -0.099 0.000 0.266 185 T C 1.701 176.347 174.700 -0.090 0.000 1.127 185 T CA 1.200 63.212 62.100 -0.146 0.000 1.107 185 T CB -0.166 68.621 68.868 -0.135 0.000 0.910 185 T HN 0.498 nan 8.240 nan 0.000 0.513 186 R N -1.114 119.249 120.500 -0.228 0.000 2.254 186 R HA 0.129 4.410 4.340 -0.099 0.000 0.193 186 R C 1.179 177.491 176.300 0.020 0.000 0.929 186 R CA -0.097 55.922 56.100 -0.136 0.000 1.038 186 R CB 0.073 30.229 30.300 -0.241 0.000 1.009 186 R HN 0.377 nan 8.270 nan 0.000 0.512 187 W N 0.137 121.346 121.300 -0.152 0.000 2.721 187 W HA -0.062 4.538 4.660 -0.100 0.000 0.245 187 W C 0.375 176.629 176.519 -0.441 0.000 1.276 187 W CA 0.464 57.597 57.345 -0.353 0.000 1.342 187 W CB -0.376 28.741 29.460 -0.572 0.000 1.135 187 W HN 0.207 nan 8.180 nan 0.000 0.654 188 Y N -1.010 119.450 120.300 0.265 0.000 2.453 188 Y HA 0.263 4.753 4.550 -0.099 0.000 0.247 188 Y C 1.290 177.338 175.900 0.246 0.000 1.124 188 Y CA -0.773 57.470 58.100 0.238 0.000 1.243 188 Y CB -0.265 38.269 38.460 0.124 0.000 1.213 188 Y HN -0.388 nan 8.280 nan 0.000 0.523 189 R N 1.558 122.210 120.500 0.253 0.000 2.679 189 R HA 0.386 4.667 4.340 -0.099 0.000 0.268 189 R C 0.294 176.593 176.300 -0.002 0.000 1.044 189 R CA 0.045 56.200 56.100 0.090 0.000 1.105 189 R CB 0.492 30.774 30.300 -0.030 0.000 0.989 189 R HN 0.159 nan 8.270 nan 0.000 0.447 190 A N 4.817 127.511 122.820 -0.210 0.000 2.425 190 A HA 0.188 4.449 4.320 -0.099 0.000 0.249 190 A C -1.312 175.828 177.584 -0.739 0.000 1.084 190 A CA -1.352 50.236 52.037 -0.748 0.000 0.781 190 A CB 0.170 18.876 19.000 -0.490 0.000 1.019 190 A HN 0.538 nan 8.150 nan 0.000 0.490 191 P HA -0.234 nan 4.420 nan 0.000 0.216 191 P C 1.159 177.806 177.300 -1.087 0.000 1.150 191 P CA 1.660 64.246 63.100 -0.857 0.000 0.837 191 P CB 0.073 31.250 31.700 -0.872 0.000 0.786 192 E N 1.478 121.005 120.200 -1.122 0.000 2.077 192 E HA -0.179 4.112 4.350 -0.099 0.000 0.193 192 E C 2.190 178.423 176.600 -0.613 0.000 0.989 192 E CA 1.512 57.245 56.400 -1.113 0.000 0.800 192 E CB -1.340 28.113 29.700 -0.412 0.000 0.746 192 E HN 0.395 nan 8.360 nan 0.000 0.452 193 I N -2.085 118.224 120.570 -0.434 0.000 2.500 193 I HA -0.030 4.080 4.170 -0.099 0.000 0.252 193 I C 2.894 178.890 176.117 -0.202 0.000 1.142 193 I CA 0.908 62.047 61.300 -0.268 0.000 1.451 193 I CB -0.381 37.387 38.000 -0.386 0.000 1.093 193 I HN -0.050 nan 8.210 nan 0.000 0.430 194 M N 1.100 120.539 119.600 -0.268 0.000 2.213 194 M HA -0.036 4.385 4.480 -0.099 0.000 0.263 194 M C 1.242 177.512 176.300 -0.051 0.000 1.062 194 M CA 1.806 57.028 55.300 -0.131 0.000 1.105 194 M CB 0.120 32.617 32.600 -0.172 0.000 1.385 194 M HN 0.357 nan 8.290 nan 0.000 0.417 195 L N -0.795 120.308 121.223 -0.201 0.000 2.959 195 L HA 0.286 4.567 4.340 -0.099 0.000 0.259 195 L C -0.224 176.719 176.870 0.122 0.000 1.185 195 L CA -0.262 54.556 54.840 -0.036 0.000 0.998 195 L CB -0.234 41.861 42.059 0.058 0.000 1.337 195 L HN 0.319 nan 8.230 nan 0.000 0.555 196 N N -0.235 118.499 118.700 0.056 0.000 2.708 196 N HA -0.220 4.460 4.740 -0.099 0.000 0.255 196 N C 0.163 175.906 175.510 0.389 0.000 1.046 196 N CA 0.148 53.310 53.050 0.187 0.000 0.715 196 N CB -0.471 38.097 38.487 0.135 0.000 0.895 196 N HN 0.419 nan 8.380 nan 0.000 0.545 197 W N 0.236 121.568 121.300 0.053 0.000 2.539 197 W HA 0.258 4.859 4.660 -0.099 0.000 0.299 197 W C 1.457 178.003 176.519 0.045 0.000 1.165 197 W CA 0.819 58.191 57.345 0.044 0.000 1.400 197 W CB -0.219 29.262 29.460 0.035 0.000 1.123 197 W HN 0.345 nan 8.180 nan 0.000 0.533 198 M N -2.828 116.957 119.600 0.309 0.000 3.604 198 M HA 0.288 4.709 4.480 -0.099 0.000 0.301 198 M C -0.446 175.878 176.300 0.040 0.000 1.414 198 M CA -0.854 54.548 55.300 0.171 0.000 0.860 198 M CB 1.934 34.658 32.600 0.207 0.000 1.797 198 M HN -0.132 nan 8.290 nan 0.000 0.489 199 H N 2.382 121.392 119.070 -0.100 0.000 3.330 199 H HA 0.257 4.753 4.556 -0.099 0.000 0.260 199 H C -1.689 173.530 175.328 -0.182 0.000 1.439 199 H CA 0.176 56.069 56.048 -0.258 0.000 1.540 199 H CB -0.493 29.182 29.762 -0.146 0.000 1.698 199 H HN 0.543 nan 8.280 nan 0.000 0.516 200 Y N 3.140 123.377 120.300 -0.105 0.000 2.374 200 Y HA 0.356 4.846 4.550 -0.099 0.000 0.322 200 Y C -0.229 175.544 175.900 -0.210 0.000 1.275 200 Y CA -1.593 56.461 58.100 -0.077 0.000 1.307 200 Y CB 0.364 38.780 38.460 -0.073 0.000 1.282 200 Y HN 0.526 nan 8.280 nan 0.000 0.509 201 N N -0.961 117.878 118.700 0.233 0.000 3.091 201 N HA 0.240 4.921 4.740 -0.099 0.000 0.329 201 N C 0.245 175.785 175.510 0.050 0.000 1.430 201 N CA -0.914 52.188 53.050 0.088 0.000 0.755 201 N CB 0.404 38.906 38.487 0.025 0.000 1.626 201 N HN 0.673 nan 8.380 nan 0.000 0.614 202 Q N -0.950 118.804 119.800 -0.077 0.000 2.290 202 Q HA -0.183 4.098 4.340 -0.099 0.000 0.211 202 Q C 0.756 176.586 176.000 -0.283 0.000 0.991 202 Q CA 2.277 57.910 55.803 -0.283 0.000 0.893 202 Q CB -0.713 27.732 28.738 -0.490 0.000 0.913 202 Q HN 0.872 nan 8.270 nan 0.000 0.428 203 T N -2.880 111.606 114.554 -0.113 0.000 3.160 203 T HA 0.055 4.346 4.350 -0.099 0.000 0.257 203 T C 1.611 176.332 174.700 0.034 0.000 1.147 203 T CA 0.255 62.343 62.100 -0.020 0.000 1.064 203 T CB -0.027 68.861 68.868 0.033 0.000 0.949 203 T HN 0.001 nan 8.240 nan 0.000 0.526 204 V N 2.204 122.103 119.914 -0.024 0.000 2.407 204 V HA -0.156 3.905 4.120 -0.099 0.000 0.248 204 V C 2.428 178.559 176.094 0.060 0.000 1.055 204 V CA 1.948 64.218 62.300 -0.051 0.000 1.049 204 V CB -0.462 31.217 31.823 -0.240 0.000 0.662 204 V HN 0.519 nan 8.190 nan 0.000 0.455 205 D N -0.202 120.247 120.400 0.082 0.000 2.224 205 D HA -0.053 4.528 4.640 -0.099 0.000 0.205 205 D C 2.044 178.432 176.300 0.147 0.000 0.965 205 D CA 0.746 54.824 54.000 0.131 0.000 0.852 205 D CB -0.002 40.930 40.800 0.220 0.000 0.947 205 D HN 0.297 nan 8.370 nan 0.000 0.494 206 I N 0.398 121.064 120.570 0.161 0.000 2.394 206 I HA -0.194 3.917 4.170 -0.099 0.000 0.251 206 I C 2.280 178.496 176.117 0.165 0.000 1.136 206 I CA 0.571 61.956 61.300 0.142 0.000 1.425 206 I CB -0.985 37.091 38.000 0.127 0.000 1.079 206 I HN 0.261 nan 8.210 nan 0.000 0.425 207 W N 1.914 123.237 121.300 0.038 0.000 2.355 207 W HA -0.201 4.400 4.660 -0.099 0.000 0.309 207 W C 2.453 179.025 176.519 0.089 0.000 1.206 207 W CA 1.598 58.979 57.345 0.060 0.000 1.284 207 W CB -0.247 29.231 29.460 0.030 0.000 1.145 207 W HN 0.074 nan 8.180 nan 0.000 0.502 208 S N 0.646 116.523 115.700 0.295 0.000 2.399 208 S HA -0.172 4.239 4.470 -0.099 0.000 0.231 208 S C 1.838 176.498 174.600 0.101 0.000 1.022 208 S CA 1.484 59.817 58.200 0.221 0.000 0.983 208 S CB -0.548 62.740 63.200 0.147 0.000 0.803 208 S HN 0.108 nan 8.310 nan 0.000 0.480 209 V N 1.653 121.596 119.914 0.050 0.000 2.237 209 V HA -0.171 3.889 4.120 -0.099 0.000 0.245 209 V C 2.719 178.800 176.094 -0.022 0.000 1.046 209 V CA 2.025 64.333 62.300 0.013 0.000 1.007 209 V CB -1.632 30.204 31.823 0.022 0.000 0.638 209 V HN 0.562 nan 8.190 nan 0.000 0.445 210 G N -0.919 107.831 108.800 -0.083 0.000 2.547 210 G HA2 -0.345 3.555 3.960 -0.099 0.000 0.221 210 G HA3 -0.345 3.555 3.960 -0.099 0.000 0.221 210 G C 1.669 176.451 174.900 -0.198 0.000 1.140 210 G CA 1.667 46.657 45.100 -0.185 0.000 0.760 210 G HN 0.569 nan 8.290 nan 0.000 0.583 211 C N -0.120 119.095 119.300 -0.141 0.000 2.457 211 C HA 0.187 4.588 4.460 -0.099 0.000 0.278 211 C C 2.805 177.843 174.990 0.080 0.000 1.309 211 C CA 0.292 59.288 59.018 -0.037 0.000 1.735 211 C CB -0.924 26.888 27.740 0.121 0.000 1.992 211 C HN 0.474 nan 8.230 nan 0.000 0.493 212 I N 0.401 121.043 120.570 0.120 0.000 2.162 212 I HA -0.225 3.886 4.170 -0.099 0.000 0.238 212 I C 2.677 178.807 176.117 0.023 0.000 1.076 212 I CA 1.486 62.849 61.300 0.104 0.000 1.353 212 I CB -0.476 37.539 38.000 0.025 0.000 1.063 212 I HN 0.276 nan 8.210 nan 0.000 0.408 213 M N 0.859 120.449 119.600 -0.017 0.000 2.089 213 M HA -0.322 4.098 4.480 -0.099 0.000 0.257 213 M C 2.366 178.597 176.300 -0.115 0.000 1.071 213 M CA 2.493 57.769 55.300 -0.040 0.000 1.096 213 M CB -0.186 32.384 32.600 -0.051 0.000 1.330 213 M HN 0.319 nan 8.290 nan 0.000 0.403 214 A N -0.402 122.293 122.820 -0.208 0.000 1.908 214 A HA -0.257 4.004 4.320 -0.099 0.000 0.218 214 A C 1.925 179.456 177.584 -0.088 0.000 1.181 214 A CA 2.119 53.986 52.037 -0.285 0.000 0.627 214 A CB -0.949 17.858 19.000 -0.323 0.000 0.818 214 A HN 0.726 nan 8.150 nan 0.000 0.445 215 E N -0.337 119.843 120.200 -0.032 0.000 2.204 215 E HA -0.110 4.181 4.350 -0.099 0.000 0.194 215 E C 1.817 178.430 176.600 0.022 0.000 0.989 215 E CA 0.804 57.215 56.400 0.018 0.000 0.824 215 E CB -0.161 29.593 29.700 0.088 0.000 0.756 215 E HN 0.663 nan 8.360 nan 0.000 0.477 216 L N 0.141 121.373 121.223 0.015 0.000 2.179 216 L HA -0.088 4.193 4.340 -0.099 0.000 0.208 216 L C 2.264 179.148 176.870 0.023 0.000 1.096 216 L CA 0.517 55.372 54.840 0.025 0.000 0.779 216 L CB -0.134 41.949 42.059 0.040 0.000 0.922 216 L HN 0.231 nan 8.230 nan 0.000 0.443 217 L N -0.651 120.573 121.223 0.002 0.000 2.270 217 L HA -0.058 4.223 4.340 -0.099 0.000 0.210 217 L C 2.359 179.252 176.870 0.038 0.000 1.104 217 L CA 1.375 56.222 54.840 0.011 0.000 0.804 217 L CB -0.182 41.847 42.059 -0.049 0.000 0.937 217 L HN 0.404 nan 8.230 nan 0.000 0.450 218 T N -5.965 108.614 114.554 0.041 0.000 2.955 218 T HA 0.246 4.537 4.350 -0.099 0.000 0.251 218 T C 1.444 176.158 174.700 0.023 0.000 1.002 218 T CA 0.518 62.648 62.100 0.051 0.000 0.970 218 T CB 0.938 69.857 68.868 0.085 0.000 1.091 218 T HN 0.284 nan 8.240 nan 0.000 0.495 219 G N 2.688 111.499 108.800 0.019 0.000 2.159 219 G HA2 -0.256 3.645 3.960 -0.099 0.000 0.256 219 G HA3 -0.256 3.645 3.960 -0.099 0.000 0.256 219 G C 0.081 174.987 174.900 0.010 0.000 0.977 219 G CA 0.289 45.398 45.100 0.015 0.000 0.652 219 G HN 1.006 nan 8.290 nan 0.000 0.531 220 R N -1.018 119.480 120.500 -0.003 0.000 2.774 220 R HA 0.683 4.964 4.340 -0.099 0.000 0.272 220 R C -0.468 175.796 176.300 -0.060 0.000 1.000 220 R CA -0.442 55.642 56.100 -0.026 0.000 0.906 220 R CB 0.452 30.724 30.300 -0.047 0.000 1.227 220 R HN 0.049 nan 8.270 nan 0.000 0.468 221 T N 2.186 116.674 114.554 -0.110 0.000 2.916 221 T HA 0.023 4.314 4.350 -0.099 0.000 0.303 221 T C 1.171 175.699 174.700 -0.287 0.000 1.025 221 T CA -0.440 61.541 62.100 -0.198 0.000 1.142 221 T CB 0.746 69.391 68.868 -0.371 0.000 0.947 221 T HN 0.505 nan 8.240 nan 0.000 0.544 222 L N 2.091 123.108 121.223 -0.342 0.000 2.023 222 L HA 0.236 4.517 4.340 -0.099 0.000 0.205 222 L C 0.340 176.780 176.870 -0.717 0.000 1.073 222 L CA 1.736 56.237 54.840 -0.565 0.000 0.745 222 L CB -0.269 41.352 42.059 -0.729 0.000 0.900 222 L HN 0.630 nan 8.230 nan 0.000 0.435 223 F N 1.344 121.150 119.950 -0.241 0.000 2.449 223 F HA 0.410 4.877 4.527 -0.099 0.000 0.329 223 F C -2.089 173.380 175.800 -0.552 0.000 1.245 223 F CA -2.723 55.125 58.000 -0.254 0.000 1.193 223 F CB 0.023 38.975 39.000 -0.080 0.000 1.425 223 F HN 0.054 nan 8.300 nan 0.000 0.544 224 P HA 0.171 nan 4.420 nan 0.000 0.231 224 P C 0.597 177.573 177.300 -0.541 0.000 1.811 224 P CA 0.183 62.456 63.100 -1.378 0.000 1.051 224 P CB 0.456 31.482 31.700 -1.124 0.000 1.951 225 G N 1.201 109.881 108.800 -0.200 0.000 2.527 225 G HA2 0.264 4.165 3.960 -0.099 0.000 0.248 225 G HA3 0.264 4.165 3.960 -0.099 0.000 0.248 225 G C 1.080 176.217 174.900 0.394 0.000 1.231 225 G CA -0.229 44.965 45.100 0.156 0.000 0.838 225 G HN 0.327 nan 8.290 nan 0.000 0.570 226 T N -2.328 112.428 114.554 0.336 0.000 3.065 226 T HA 0.215 4.506 4.350 -0.099 0.000 0.252 226 T C 0.361 175.210 174.700 0.249 0.000 1.099 226 T CA 0.828 63.161 62.100 0.388 0.000 1.063 226 T CB -0.184 68.832 68.868 0.248 0.000 0.948 226 T HN 0.723 nan 8.240 nan 0.000 0.506 227 D N -1.432 119.080 120.400 0.186 0.000 2.713 227 D HA 0.238 4.819 4.640 -0.099 0.000 0.306 227 D C 0.079 176.447 176.300 0.113 0.000 1.299 227 D CA -0.855 53.235 54.000 0.150 0.000 0.823 227 D CB 0.104 41.004 40.800 0.165 0.000 1.353 227 D HN -0.064 nan 8.370 nan 0.000 0.447 228 H N -0.636 118.464 119.070 0.050 0.000 2.422 228 H HA 0.018 4.515 4.556 -0.099 0.000 0.298 228 H C 1.457 176.805 175.328 0.033 0.000 1.098 228 H CA 1.530 57.594 56.048 0.026 0.000 1.315 228 H CB -0.009 29.750 29.762 -0.004 0.000 1.382 228 H HN 0.289 nan 8.280 nan 0.000 0.523 229 I N 0.068 120.737 120.570 0.165 0.000 2.235 229 I HA -0.158 3.953 4.170 -0.099 0.000 0.241 229 I C 2.021 178.215 176.117 0.129 0.000 1.085 229 I CA 1.190 62.568 61.300 0.131 0.000 1.378 229 I CB -0.912 37.137 38.000 0.082 0.000 1.076 229 I HN 0.235 nan 8.210 nan 0.000 0.415 230 D N 0.408 120.879 120.400 0.117 0.000 2.182 230 D HA -0.261 4.320 4.640 -0.099 0.000 0.201 230 D C 2.226 178.581 176.300 0.092 0.000 0.986 230 D CA 1.260 55.323 54.000 0.106 0.000 0.847 230 D CB 0.151 41.020 40.800 0.115 0.000 0.942 230 D HN 0.326 nan 8.370 nan 0.000 0.467 231 Q N -0.842 119.010 119.800 0.086 0.000 2.096 231 Q HA -0.057 4.223 4.340 -0.099 0.000 0.197 231 Q C 2.112 178.100 176.000 -0.021 0.000 0.964 231 Q CA 0.549 56.381 55.803 0.049 0.000 0.838 231 Q CB -0.108 28.666 28.738 0.060 0.000 0.906 231 Q HN 0.342 nan 8.270 nan 0.000 0.444 232 L N 1.184 122.412 121.223 0.008 0.000 2.079 232 L HA -0.191 4.090 4.340 -0.099 0.000 0.210 232 L C 1.838 178.714 176.870 0.011 0.000 1.081 232 L CA 1.846 56.683 54.840 -0.005 0.000 0.752 232 L CB -0.201 41.917 42.059 0.099 0.000 0.896 232 L HN 0.061 nan 8.230 nan 0.000 0.433 233 K N -1.071 119.364 120.400 0.057 0.000 2.057 233 K HA -0.150 4.111 4.320 -0.099 0.000 0.207 233 K C 1.991 178.616 176.600 0.041 0.000 1.049 233 K CA 1.234 57.556 56.287 0.058 0.000 0.931 233 K CB -0.316 32.230 32.500 0.077 0.000 0.714 233 K HN 0.194 nan 8.250 nan 0.000 0.440 234 L N 1.155 122.405 121.223 0.044 0.000 2.083 234 L HA -0.144 4.137 4.340 -0.099 0.000 0.209 234 L C 2.043 178.970 176.870 0.093 0.000 1.083 234 L CA 1.520 56.427 54.840 0.112 0.000 0.752 234 L CB -0.404 41.769 42.059 0.190 0.000 0.899 234 L HN 0.165 nan 8.230 nan 0.000 0.433 235 I N -1.493 118.926 120.570 -0.252 0.000 2.252 235 I HA -0.296 3.815 4.170 -0.099 0.000 0.245 235 I C 2.217 178.311 176.117 -0.038 0.000 1.102 235 I CA 0.989 61.979 61.300 -0.517 0.000 1.385 235 I CB -0.196 37.468 38.000 -0.559 0.000 1.064 235 I HN 0.161 nan 8.210 nan 0.000 0.414 236 L N 0.207 121.431 121.223 0.001 0.000 2.201 236 L HA -0.157 4.124 4.340 -0.099 0.000 0.212 236 L C 2.653 179.566 176.870 0.073 0.000 1.105 236 L CA 0.679 55.554 54.840 0.059 0.000 0.775 236 L CB -0.490 41.598 42.059 0.048 0.000 0.913 236 L HN 0.208 nan 8.230 nan 0.000 0.440 237 R N 0.871 121.412 120.500 0.068 0.000 2.096 237 R HA -0.192 4.089 4.340 -0.099 0.000 0.235 237 R C 1.999 178.332 176.300 0.055 0.000 1.127 237 R CA 1.742 57.875 56.100 0.055 0.000 0.968 237 R CB -0.530 29.800 30.300 0.049 0.000 0.861 237 R HN 0.276 nan 8.270 nan 0.000 0.440 238 L N -0.322 120.962 121.223 0.103 0.000 2.130 238 L HA 0.075 4.356 4.340 -0.099 0.000 0.200 238 L C 1.972 178.922 176.870 0.134 0.000 1.075 238 L CA 1.517 56.385 54.840 0.047 0.000 0.768 238 L CB -0.236 41.867 42.059 0.074 0.000 0.933 238 L HN 0.125 nan 8.230 nan 0.000 0.451 239 V N -1.694 118.372 119.914 0.253 0.000 3.541 239 V HA 0.497 4.557 4.120 -0.099 0.000 0.267 239 V C 1.009 177.240 176.094 0.230 0.000 1.213 239 V CA 0.222 62.724 62.300 0.337 0.000 1.149 239 V CB -1.473 30.611 31.823 0.435 0.000 0.822 239 V HN 0.703 nan 8.190 nan 0.000 0.462 240 G N 0.897 109.792 108.800 0.159 0.000 2.730 240 G HA2 -0.038 3.863 3.960 -0.099 0.000 0.686 240 G HA3 -0.038 3.863 3.960 -0.099 0.000 0.686 240 G C -0.230 174.728 174.900 0.097 0.000 1.343 240 G CA -0.220 44.947 45.100 0.112 0.000 0.826 240 G HN 1.455 nan 8.290 nan 0.000 0.582 241 T N -0.010 114.582 114.554 0.064 0.000 2.910 241 T HA 0.660 4.951 4.350 -0.099 0.000 0.293 241 T C -1.943 172.784 174.700 0.046 0.000 1.015 241 T CA -0.941 61.187 62.100 0.047 0.000 1.094 241 T CB 1.454 70.330 68.868 0.013 0.000 0.968 241 T HN 0.558 nan 8.240 nan 0.000 0.521 242 P HA 0.344 nan 4.420 nan 0.000 0.268 242 P C 0.548 177.856 177.300 0.012 0.000 1.205 242 P CA -0.177 62.943 63.100 0.034 0.000 0.771 242 P CB 0.183 31.889 31.700 0.010 0.000 0.858 243 G N 0.825 109.636 108.800 0.019 0.000 2.580 243 G HA2 0.369 4.270 3.960 -0.099 0.000 0.278 243 G HA3 0.369 4.270 3.960 -0.099 0.000 0.278 243 G C 1.086 175.983 174.900 -0.005 0.000 1.212 243 G CA -0.119 44.986 45.100 0.009 0.000 0.939 243 G HN 0.489 nan 8.290 nan 0.000 0.513 244 A N -0.614 122.201 122.820 -0.008 0.000 2.032 244 A HA -0.117 4.144 4.320 -0.099 0.000 0.221 244 A C 2.080 179.656 177.584 -0.014 0.000 1.165 244 A CA 2.372 54.400 52.037 -0.016 0.000 0.645 244 A CB -0.465 18.528 19.000 -0.012 0.000 0.807 244 A HN 0.738 nan 8.150 nan 0.000 0.453 245 E N -0.500 119.698 120.200 -0.003 0.000 2.051 245 E HA -0.167 4.124 4.350 -0.099 0.000 0.192 245 E C 1.738 178.339 176.600 0.001 0.000 0.991 245 E CA 1.413 57.815 56.400 0.003 0.000 0.799 245 E CB -0.302 29.407 29.700 0.015 0.000 0.748 245 E HN 0.429 nan 8.360 nan 0.000 0.449 246 L N 0.137 121.362 121.223 0.004 0.000 2.313 246 L HA 0.075 4.356 4.340 -0.099 0.000 0.214 246 L C 1.802 178.642 176.870 -0.051 0.000 1.119 246 L CA 1.069 55.911 54.840 0.003 0.000 0.809 246 L CB -0.208 41.872 42.059 0.035 0.000 0.933 246 L HN 0.253 nan 8.230 nan 0.000 0.449 247 L N 0.073 121.256 121.223 -0.067 0.000 1.994 247 L HA -0.235 4.046 4.340 -0.099 0.000 0.208 247 L C 2.325 179.135 176.870 -0.099 0.000 1.071 247 L CA 1.925 56.701 54.840 -0.107 0.000 0.745 247 L CB -0.765 41.243 42.059 -0.085 0.000 0.892 247 L HN 0.360 nan 8.230 nan 0.000 0.431 248 K N 0.059 120.423 120.400 -0.060 0.000 2.555 248 K HA -0.096 4.164 4.320 -0.099 0.000 0.193 248 K C 1.447 178.024 176.600 -0.038 0.000 1.032 248 K CA 0.757 57.015 56.287 -0.048 0.000 1.004 248 K CB -0.033 32.447 32.500 -0.032 0.000 0.804 248 K HN 0.344 nan 8.250 nan 0.000 0.496 249 K N 0.866 121.244 120.400 -0.037 0.000 2.323 249 K HA 0.192 4.453 4.320 -0.099 0.000 0.197 249 K C 0.435 177.026 176.600 -0.015 0.000 1.043 249 K CA 0.056 56.338 56.287 -0.008 0.000 0.997 249 K CB 0.270 32.785 32.500 0.024 0.000 0.807 249 K HN 0.122 nan 8.250 nan 0.000 0.497 250 I N 2.760 123.277 120.570 -0.088 0.000 2.406 250 I HA -0.057 4.054 4.170 -0.099 0.000 0.293 250 I C 0.583 176.636 176.117 -0.106 0.000 1.101 250 I CA 0.059 61.268 61.300 -0.151 0.000 1.334 250 I CB 0.863 38.595 38.000 -0.446 0.000 1.421 250 I HN 0.037 nan 8.210 nan 0.000 0.513 251 S N 2.515 118.194 115.700 -0.035 0.000 2.685 251 S HA 0.135 4.546 4.470 -0.099 0.000 0.240 251 S C 0.429 175.017 174.600 -0.020 0.000 0.967 251 S CA -0.601 57.586 58.200 -0.023 0.000 1.009 251 S CB -0.026 63.175 63.200 0.002 0.000 0.776 251 S HN 0.551 nan 8.310 nan 0.000 0.467 252 S N 0.656 116.328 115.700 -0.048 0.000 2.596 252 S HA 0.392 4.803 4.470 -0.099 0.000 0.318 252 S C 0.710 175.277 174.600 -0.055 0.000 1.097 252 S CA -0.578 57.606 58.200 -0.026 0.000 1.080 252 S CB 1.545 64.756 63.200 0.019 0.000 0.991 252 S HN 0.349 nan 8.310 nan 0.000 0.471 253 E N 2.974 123.155 120.200 -0.031 0.000 2.021 253 E HA -0.132 4.159 4.350 -0.099 0.000 0.200 253 E C 1.916 178.498 176.600 -0.029 0.000 1.015 253 E CA 2.162 58.543 56.400 -0.032 0.000 0.824 253 E CB -0.256 29.433 29.700 -0.017 0.000 0.762 253 E HN 0.625 nan 8.360 nan 0.000 0.454 254 S N -1.100 114.593 115.700 -0.010 0.000 2.382 254 S HA -0.126 4.284 4.470 -0.099 0.000 0.228 254 S C 1.905 176.519 174.600 0.022 0.000 1.027 254 S CA 1.281 59.485 58.200 0.007 0.000 0.991 254 S CB -0.372 62.833 63.200 0.008 0.000 0.823 254 S HN 0.405 nan 8.310 nan 0.000 0.469 255 A N 1.932 124.750 122.820 -0.004 0.000 1.872 255 A HA 0.010 4.271 4.320 -0.099 0.000 0.214 255 A C 2.219 179.729 177.584 -0.124 0.000 1.187 255 A CA 1.311 53.338 52.037 -0.017 0.000 0.614 255 A CB -0.773 18.179 19.000 -0.081 0.000 0.826 255 A HN 0.556 nan 8.150 nan 0.000 0.442 256 R N -0.013 120.360 120.500 -0.211 0.000 2.103 256 R HA -0.206 4.075 4.340 -0.099 0.000 0.242 256 R C 1.827 178.062 176.300 -0.109 0.000 1.142 256 R CA 2.061 58.033 56.100 -0.214 0.000 0.960 256 R CB -0.480 29.712 30.300 -0.180 0.000 0.858 256 R HN 0.654 nan 8.270 nan 0.000 0.439 257 N N -0.855 117.819 118.700 -0.044 0.000 2.166 257 N HA -0.204 4.477 4.740 -0.099 0.000 0.186 257 N C 1.452 176.984 175.510 0.037 0.000 1.019 257 N CA 1.393 54.440 53.050 -0.005 0.000 0.856 257 N CB -0.201 38.296 38.487 0.016 0.000 0.993 257 N HN 0.261 nan 8.380 nan 0.000 0.426 258 Y N 1.104 121.376 120.300 -0.048 0.000 2.243 258 Y HA -0.007 4.483 4.550 -0.099 0.000 0.293 258 Y C 1.767 177.654 175.900 -0.020 0.000 1.124 258 Y CA 0.931 59.020 58.100 -0.020 0.000 1.159 258 Y CB -0.098 38.367 38.460 0.007 0.000 1.008 258 Y HN -0.013 nan 8.280 nan 0.000 0.527 259 I N 0.671 121.154 120.570 -0.145 0.000 2.208 259 I HA -0.338 3.773 4.170 -0.099 0.000 0.245 259 I C 2.129 178.118 176.117 -0.214 0.000 1.097 259 I CA 1.570 62.744 61.300 -0.210 0.000 1.363 259 I CB -1.569 36.335 38.000 -0.160 0.000 1.051 259 I HN 0.395 nan 8.210 nan 0.000 0.413 260 Q N 0.765 120.469 119.800 -0.159 0.000 2.124 260 Q HA -0.164 4.116 4.340 -0.099 0.000 0.202 260 Q C 2.247 178.168 176.000 -0.131 0.000 0.977 260 Q CA 2.091 57.822 55.803 -0.120 0.000 0.850 260 Q CB -0.311 28.376 28.738 -0.086 0.000 0.901 260 Q HN 0.634 nan 8.270 nan 0.000 0.429 261 S N -0.069 115.532 115.700 -0.166 0.000 2.547 261 S HA -0.012 4.399 4.470 -0.099 0.000 0.235 261 S C 0.711 175.204 174.600 -0.178 0.000 0.980 261 S CA 0.056 58.169 58.200 -0.144 0.000 0.941 261 S CB -0.268 62.867 63.200 -0.109 0.000 0.763 261 S HN 0.143 nan 8.310 nan 0.000 0.532 262 L N 2.520 123.595 121.223 -0.246 0.000 2.371 262 L HA 0.275 4.556 4.340 -0.099 0.000 0.272 262 L C 0.267 177.073 176.870 -0.106 0.000 1.124 262 L CA -0.556 54.163 54.840 -0.203 0.000 0.816 262 L CB 0.588 42.497 42.059 -0.250 0.000 1.129 262 L HN 0.043 nan 8.230 nan 0.000 0.448 263 T N 2.358 116.871 114.554 -0.069 0.000 2.817 263 T HA 0.045 4.336 4.350 -0.099 0.000 0.295 263 T C 0.050 174.731 174.700 -0.032 0.000 0.958 263 T CA -0.430 61.647 62.100 -0.040 0.000 1.157 263 T CB 0.055 68.910 68.868 -0.023 0.000 0.898 263 T HN 0.436 nan 8.240 nan 0.000 0.536 264 Q N 3.206 122.990 119.800 -0.026 0.000 2.297 264 Q HA 0.325 4.606 4.340 -0.099 0.000 0.267 264 Q C -0.317 175.682 176.000 -0.002 0.000 1.006 264 Q CA 0.384 56.178 55.803 -0.015 0.000 0.896 264 Q CB 0.630 29.360 28.738 -0.013 0.000 1.186 264 Q HN 0.611 nan 8.270 nan 0.000 0.392 265 M N 4.187 123.792 119.600 0.009 0.000 2.465 265 M HA 0.450 4.871 4.480 -0.099 0.000 0.316 265 M C -2.270 174.049 176.300 0.031 0.000 1.121 265 M CA -2.022 53.289 55.300 0.018 0.000 0.934 265 M CB 2.226 34.839 32.600 0.021 0.000 1.692 265 M HN 0.396 nan 8.290 nan 0.000 0.444 266 P HA 0.221 nan 4.420 nan 0.000 0.278 266 P C -1.494 175.843 177.300 0.062 0.000 1.266 266 P CA -0.657 62.469 63.100 0.044 0.000 0.807 266 P CB 0.705 32.425 31.700 0.033 0.000 1.094 267 K N 1.627 122.078 120.400 0.086 0.000 2.349 267 K HA 0.190 4.451 4.320 -0.099 0.000 0.289 267 K C 0.519 177.184 176.600 0.109 0.000 1.064 267 K CA -0.184 56.181 56.287 0.131 0.000 0.947 267 K CB -0.119 32.484 32.500 0.172 0.000 1.007 267 K HN 0.406 nan 8.250 nan 0.000 0.478 268 M N 2.921 122.562 119.600 0.067 0.000 2.252 268 M HA -0.062 4.359 4.480 -0.099 0.000 0.321 268 M C 0.699 177.031 176.300 0.053 0.000 1.070 268 M CA 0.361 55.655 55.300 -0.009 0.000 1.143 268 M CB 0.264 32.779 32.600 -0.142 0.000 1.498 268 M HN 0.585 nan 8.290 nan 0.000 0.445 269 N N 1.538 120.249 118.700 0.017 0.000 2.402 269 N HA 0.054 4.735 4.740 -0.099 0.000 0.252 269 N C 0.105 175.644 175.510 0.049 0.000 1.118 269 N CA 0.110 53.208 53.050 0.080 0.000 0.945 269 N CB 0.432 38.941 38.487 0.037 0.000 1.147 269 N HN 0.454 nan 8.380 nan 0.000 0.495 270 F N 2.391 122.329 119.950 -0.021 0.000 2.250 270 F HA -0.126 4.343 4.527 -0.097 0.000 0.301 270 F C 2.305 178.087 175.800 -0.030 0.000 1.077 270 F CA 1.005 58.994 58.000 -0.019 0.000 1.348 270 F CB -0.188 38.879 39.000 0.113 0.000 1.040 270 F HN 0.647 nan 8.300 nan 0.000 0.509 271 A N -0.179 122.732 122.820 0.152 0.000 2.067 271 A HA -0.187 4.074 4.320 -0.099 0.000 0.219 271 A C 1.790 179.369 177.584 -0.008 0.000 1.158 271 A CA 1.773 53.861 52.037 0.086 0.000 0.661 271 A CB -0.872 18.170 19.000 0.070 0.000 0.801 271 A HN 0.470 nan 8.150 nan 0.000 0.452 272 N N -0.951 117.706 118.700 -0.072 0.000 2.463 272 N HA 0.073 4.754 4.740 -0.099 0.000 0.181 272 N C 1.138 176.519 175.510 -0.215 0.000 1.078 272 N CA 0.744 53.725 53.050 -0.115 0.000 0.902 272 N CB 0.374 38.801 38.487 -0.100 0.000 0.970 272 N HN 0.307 nan 8.380 nan 0.000 0.451 273 V N -0.298 119.385 119.914 -0.385 0.000 2.490 273 V HA 0.111 4.172 4.120 -0.099 0.000 0.238 273 V C -0.049 175.701 176.094 -0.573 0.000 1.056 273 V CA 0.796 62.713 62.300 -0.638 0.000 1.075 273 V CB -0.252 30.890 31.823 -1.136 0.000 0.746 273 V HN 0.059 nan 8.190 nan 0.000 0.479 274 F N 2.502 122.399 119.950 -0.088 0.000 2.335 274 F HA 0.665 5.134 4.527 -0.096 0.000 0.365 274 F C -0.264 175.513 175.800 -0.037 0.000 1.122 274 F CA -1.116 56.847 58.000 -0.063 0.000 1.151 274 F CB -0.525 38.445 39.000 -0.049 0.000 1.282 274 F HN -0.036 nan 8.300 nan 0.000 0.513 275 I N 0.301 120.920 120.570 0.081 0.000 2.648 275 I HA 0.780 4.891 4.170 -0.099 0.000 0.304 275 I C 0.952 177.098 176.117 0.048 0.000 1.009 275 I CA -1.113 60.213 61.300 0.043 0.000 1.114 275 I CB 1.383 39.381 38.000 -0.003 0.000 1.293 275 I HN 0.667 nan 8.210 nan 0.000 0.449 276 G N 2.370 111.193 108.800 0.038 0.000 2.160 276 G HA2 0.031 3.932 3.960 -0.099 0.000 0.251 276 G HA3 0.031 3.932 3.960 -0.099 0.000 0.251 276 G C 0.086 175.013 174.900 0.045 0.000 1.008 276 G CA 0.161 45.282 45.100 0.035 0.000 0.724 276 G HN 1.169 nan 8.290 nan 0.000 0.514 277 A N -0.622 122.230 122.820 0.053 0.000 2.337 277 A HA 0.745 5.005 4.320 -0.099 0.000 0.331 277 A C 0.334 177.937 177.584 0.031 0.000 1.137 277 A CA -0.248 51.818 52.037 0.048 0.000 0.807 277 A CB 0.804 19.836 19.000 0.053 0.000 1.250 277 A HN 0.631 nan 8.150 nan 0.000 0.468 278 N N 1.527 120.243 118.700 0.026 0.000 2.365 278 N HA 0.047 4.727 4.740 -0.099 0.000 0.265 278 N C -1.726 173.763 175.510 -0.034 0.000 1.288 278 N CA -1.316 51.745 53.050 0.018 0.000 0.869 278 N CB 0.700 39.237 38.487 0.082 0.000 1.071 278 N HN 0.205 nan 8.380 nan 0.000 0.480 279 P HA -0.174 nan 4.420 nan 0.000 0.217 279 P C 1.472 178.743 177.300 -0.048 0.000 1.151 279 P CA 1.174 64.266 63.100 -0.013 0.000 0.849 279 P CB 0.235 31.937 31.700 0.003 0.000 0.787 280 L N -1.592 119.591 121.223 -0.067 0.000 2.141 280 L HA -0.139 4.141 4.340 -0.099 0.000 0.209 280 L C 2.430 179.112 176.870 -0.315 0.000 1.094 280 L CA 1.327 56.109 54.840 -0.096 0.000 0.763 280 L CB -0.946 41.095 42.059 -0.031 0.000 0.908 280 L HN -0.033 nan 8.230 nan 0.000 0.437 281 A N -0.373 122.072 122.820 -0.625 0.000 1.898 281 A HA -0.144 4.116 4.320 -0.099 0.000 0.216 281 A C 2.313 179.637 177.584 -0.433 0.000 1.181 281 A CA 1.631 53.101 52.037 -0.946 0.000 0.620 281 A CB -0.764 17.785 19.000 -0.753 0.000 0.819 281 A HN 0.173 nan 8.150 nan 0.000 0.442 282 V N 0.441 120.226 119.914 -0.215 0.000 2.287 282 V HA -0.297 3.763 4.120 -0.099 0.000 0.248 282 V C 2.305 178.344 176.094 -0.093 0.000 1.053 282 V CA 2.584 64.849 62.300 -0.058 0.000 1.027 282 V CB -0.866 30.999 31.823 0.070 0.000 0.646 282 V HN 0.716 nan 8.190 nan 0.000 0.447 283 D N -0.763 119.587 120.400 -0.085 0.000 2.218 283 D HA -0.169 4.412 4.640 -0.099 0.000 0.204 283 D C 1.899 178.083 176.300 -0.195 0.000 0.976 283 D CA 0.820 54.770 54.000 -0.083 0.000 0.853 283 D CB -0.009 40.809 40.800 0.030 0.000 0.939 283 D HN 0.310 nan 8.370 nan 0.000 0.481 284 L N -0.231 120.846 121.223 -0.244 0.000 2.005 284 L HA -0.046 4.235 4.340 -0.099 0.000 0.207 284 L C 1.904 178.609 176.870 -0.276 0.000 1.072 284 L CA 1.205 55.817 54.840 -0.380 0.000 0.744 284 L CB -0.609 41.275 42.059 -0.293 0.000 0.895 284 L HN 0.098 nan 8.230 nan 0.000 0.433 285 L N -0.022 121.047 121.223 -0.257 0.000 2.081 285 L HA -0.255 4.026 4.340 -0.099 0.000 0.212 285 L C 2.510 179.203 176.870 -0.295 0.000 1.080 285 L CA 1.713 56.413 54.840 -0.233 0.000 0.754 285 L CB -0.907 41.003 42.059 -0.248 0.000 0.893 285 L HN 0.413 nan 8.230 nan 0.000 0.433 286 E N -1.035 118.890 120.200 -0.458 0.000 2.153 286 E HA -0.229 4.062 4.350 -0.099 0.000 0.194 286 E C 1.908 178.297 176.600 -0.351 0.000 0.988 286 E CA 1.044 57.033 56.400 -0.685 0.000 0.811 286 E CB -0.005 29.346 29.700 -0.582 0.000 0.746 286 E HN 0.449 nan 8.360 nan 0.000 0.466 287 K N -0.577 119.673 120.400 -0.250 0.000 2.400 287 K HA 0.123 4.383 4.320 -0.099 0.000 0.194 287 K C 1.687 178.233 176.600 -0.089 0.000 1.033 287 K CA 0.362 56.556 56.287 -0.155 0.000 1.021 287 K CB 0.318 32.708 32.500 -0.182 0.000 0.808 287 K HN 0.097 nan 8.250 nan 0.000 0.505 288 M N -0.101 119.435 119.600 -0.107 0.000 2.615 288 M HA 0.092 4.513 4.480 -0.099 0.000 0.262 288 M C 0.933 177.216 176.300 -0.028 0.000 1.198 288 M CA 0.695 55.966 55.300 -0.047 0.000 1.165 288 M CB 0.504 33.057 32.600 -0.080 0.000 1.310 288 M HN -0.007 nan 8.290 nan 0.000 0.494 289 L N 0.925 122.084 121.223 -0.107 0.000 2.715 289 L HA 0.173 4.453 4.340 -0.099 0.000 0.238 289 L C -0.101 176.923 176.870 0.256 0.000 1.212 289 L CA -0.562 54.185 54.840 -0.154 0.000 1.017 289 L CB -0.534 41.428 42.059 -0.161 0.000 1.269 289 L HN -0.047 nan 8.230 nan 0.000 0.452 290 V N 0.702 120.771 119.914 0.258 0.000 2.637 290 V HA -0.069 3.992 4.120 -0.099 0.000 0.296 290 V C 1.225 177.564 176.094 0.408 0.000 1.046 290 V CA -0.142 62.313 62.300 0.259 0.000 1.066 290 V CB 2.001 33.909 31.823 0.141 0.000 0.968 290 V HN 0.252 nan 8.190 nan 0.000 0.483 291 L N 2.825 124.240 121.223 0.319 0.000 2.044 291 L HA 0.099 4.379 4.340 -0.099 0.000 0.205 291 L C 1.255 178.201 176.870 0.127 0.000 1.075 291 L CA 1.487 56.453 54.840 0.208 0.000 0.747 291 L CB -0.396 41.772 42.059 0.182 0.000 0.903 291 L HN 0.825 nan 8.230 nan 0.000 0.435 292 D N -0.884 119.602 120.400 0.144 0.000 2.339 292 D HA -0.013 4.567 4.640 -0.099 0.000 0.256 292 D C 1.038 177.408 176.300 0.117 0.000 1.214 292 D CA 0.606 54.682 54.000 0.128 0.000 0.877 292 D CB 1.085 41.949 40.800 0.107 0.000 1.111 292 D HN 0.308 nan 8.370 nan 0.000 0.478 293 S N 2.279 118.044 115.700 0.109 0.000 2.720 293 S HA -0.035 4.375 4.470 -0.099 0.000 0.222 293 S C 0.601 175.258 174.600 0.093 0.000 0.958 293 S CA -0.092 58.167 58.200 0.098 0.000 0.943 293 S CB 0.104 63.350 63.200 0.078 0.000 0.779 293 S HN 0.313 nan 8.310 nan 0.000 0.526 294 D N 1.281 121.736 120.400 0.091 0.000 2.349 294 D HA 0.243 4.824 4.640 -0.099 0.000 0.214 294 D C 1.099 177.439 176.300 0.067 0.000 1.063 294 D CA 0.396 54.442 54.000 0.077 0.000 0.847 294 D CB 0.283 41.126 40.800 0.072 0.000 0.933 294 D HN 0.458 nan 8.370 nan 0.000 0.513 295 K N -0.370 120.075 120.400 0.074 0.000 2.520 295 K HA 0.230 4.491 4.320 -0.099 0.000 0.206 295 K C 0.207 176.847 176.600 0.068 0.000 1.122 295 K CA -0.330 55.996 56.287 0.065 0.000 1.045 295 K CB 1.619 34.157 32.500 0.063 0.000 0.932 295 K HN -0.112 nan 8.250 nan 0.000 0.571 296 R N 1.264 121.814 120.500 0.083 0.000 2.539 296 R HA 0.237 4.517 4.340 -0.099 0.000 0.275 296 R C 0.103 176.439 176.300 0.059 0.000 1.077 296 R CA -0.268 55.884 56.100 0.087 0.000 1.097 296 R CB 0.757 31.132 30.300 0.124 0.000 1.018 296 R HN 0.076 nan 8.270 nan 0.000 0.483 297 I N 2.012 122.607 120.570 0.041 0.000 2.648 297 I HA -0.043 4.068 4.170 -0.099 0.000 0.284 297 I C 0.654 176.802 176.117 0.052 0.000 1.153 297 I CA 0.384 61.703 61.300 0.032 0.000 1.426 297 I CB 0.834 38.834 38.000 -0.000 0.000 1.381 297 I HN 0.718 nan 8.210 nan 0.000 0.571 298 T N 3.837 118.424 114.554 0.055 0.000 2.849 298 T HA 0.438 4.728 4.350 -0.099 0.000 0.284 298 T C 1.115 175.862 174.700 0.079 0.000 1.004 298 T CA -0.181 61.959 62.100 0.067 0.000 1.021 298 T CB 1.585 70.489 68.868 0.061 0.000 1.013 298 T HN 0.710 nan 8.240 nan 0.000 0.527 299 A N 1.498 124.382 122.820 0.106 0.000 1.865 299 A HA 0.139 4.400 4.320 -0.099 0.000 0.217 299 A C 2.709 180.320 177.584 0.046 0.000 1.191 299 A CA 2.046 54.126 52.037 0.073 0.000 0.623 299 A CB -1.659 17.392 19.000 0.086 0.000 0.826 299 A HN 1.350 nan 8.150 nan 0.000 0.444 300 A N -0.943 121.915 122.820 0.064 0.000 1.948 300 A HA -0.271 3.990 4.320 -0.099 0.000 0.220 300 A C 2.122 179.751 177.584 0.076 0.000 1.177 300 A CA 1.910 53.988 52.037 0.069 0.000 0.636 300 A CB -0.578 18.466 19.000 0.073 0.000 0.815 300 A HN 0.701 nan 8.150 nan 0.000 0.449 301 Q N -1.210 118.633 119.800 0.072 0.000 2.187 301 Q HA 0.055 4.336 4.340 -0.099 0.000 0.199 301 Q C 2.381 178.436 176.000 0.093 0.000 0.957 301 Q CA 0.946 56.794 55.803 0.074 0.000 0.857 301 Q CB -0.265 28.511 28.738 0.063 0.000 0.929 301 Q HN 0.693 nan 8.270 nan 0.000 0.453 302 A N 0.731 123.609 122.820 0.096 0.000 1.969 302 A HA -0.109 4.152 4.320 -0.099 0.000 0.218 302 A C 1.973 179.705 177.584 0.248 0.000 1.169 302 A CA 0.886 53.019 52.037 0.159 0.000 0.635 302 A CB -0.445 18.631 19.000 0.126 0.000 0.810 302 A HN 0.266 nan 8.150 nan 0.000 0.445 303 L N -0.948 120.340 121.223 0.108 0.000 2.217 303 L HA -0.084 4.197 4.340 -0.099 0.000 0.211 303 L C 2.850 179.677 176.870 -0.072 0.000 1.107 303 L CA 0.861 55.760 54.840 0.097 0.000 0.783 303 L CB -0.392 41.741 42.059 0.123 0.000 0.919 303 L HN 0.379 nan 8.230 nan 0.000 0.442 304 A N -1.733 121.011 122.820 -0.126 0.000 2.066 304 A HA -0.133 4.128 4.320 -0.099 0.000 0.218 304 A C 1.203 178.779 177.584 -0.013 0.000 1.157 304 A CA 0.173 52.051 52.037 -0.266 0.000 0.670 304 A CB -0.751 18.210 19.000 -0.066 0.000 0.804 304 A HN 0.408 nan 8.150 nan 0.000 0.453 305 H N -0.024 119.091 119.070 0.075 0.000 3.064 305 H HA 0.158 4.654 4.556 -0.099 0.000 0.329 305 H C 1.365 176.764 175.328 0.117 0.000 1.020 305 H CA 0.230 56.349 56.048 0.118 0.000 1.402 305 H CB 0.747 30.613 29.762 0.174 0.000 1.379 305 H HN 0.209 nan 8.280 nan 0.000 0.594 306 A N 5.205 127.800 122.820 -0.375 0.000 2.259 306 A HA -0.215 4.046 4.320 -0.099 0.000 0.212 306 A C 1.770 179.223 177.584 -0.218 0.000 1.178 306 A CA 0.785 52.671 52.037 -0.251 0.000 0.734 306 A CB -0.682 18.184 19.000 -0.223 0.000 0.774 306 A HN 0.841 nan 8.150 nan 0.000 0.481 307 Y N -0.390 119.613 120.300 -0.494 0.000 2.263 307 Y HA -0.062 4.431 4.550 -0.095 0.000 0.292 307 Y C 0.875 176.546 175.900 -0.383 0.000 1.130 307 Y CA 0.890 58.724 58.100 -0.442 0.000 1.179 307 Y CB -0.323 37.832 38.460 -0.508 0.000 0.998 307 Y HN 0.311 nan 8.280 nan 0.000 0.532 308 F N -0.169 119.787 119.950 0.010 0.000 2.701 308 F HA 0.356 4.818 4.527 -0.108 0.000 0.295 308 F C 1.992 177.782 175.800 -0.016 0.000 1.165 308 F CA 0.243 58.237 58.000 -0.010 0.000 1.399 308 F CB -0.945 38.166 39.000 0.185 0.000 0.996 308 F HN 0.090 nan 8.300 nan 0.000 0.513 309 A N 0.712 123.553 122.820 0.036 0.000 1.986 309 A HA -0.294 3.967 4.320 -0.099 0.000 0.220 309 A C 2.217 179.776 177.584 -0.042 0.000 1.171 309 A CA 2.223 54.269 52.037 0.015 0.000 0.640 309 A CB -0.623 18.355 19.000 -0.037 0.000 0.811 309 A HN 0.591 nan 8.150 nan 0.000 0.451 310 Q N -3.171 116.527 119.800 -0.169 0.000 2.360 310 Q HA 0.148 4.428 4.340 -0.099 0.000 0.202 310 Q C 0.931 176.611 176.000 -0.533 0.000 0.915 310 Q CA 0.765 56.358 55.803 -0.350 0.000 0.943 310 Q CB -0.164 28.298 28.738 -0.460 0.000 1.064 310 Q HN 0.643 nan 8.270 nan 0.000 0.511 311 Y N -1.286 118.908 120.300 -0.178 0.000 2.589 311 Y HA 0.201 4.686 4.550 -0.109 0.000 0.271 311 Y C 0.245 175.907 175.900 -0.397 0.000 1.107 311 Y CA -0.637 57.234 58.100 -0.381 0.000 1.273 311 Y CB -0.054 37.981 38.460 -0.707 0.000 1.266 311 Y HN 0.245 nan 8.280 nan 0.000 0.504 312 H N 2.154 121.139 119.070 -0.142 0.000 3.217 312 H HA 0.112 4.697 4.556 0.048 0.000 0.272 312 H C -0.962 174.423 175.328 0.095 0.000 0.929 312 H CA 0.255 56.361 56.048 0.098 0.000 1.425 312 H CB -0.091 29.787 29.762 0.192 0.000 1.505 312 H HN 0.077 nan 8.280 nan 0.000 0.542 313 D N 6.300 126.606 120.400 -0.156 0.000 2.389 313 D HA 0.224 4.805 4.640 -0.099 0.000 0.256 313 D C -2.090 174.093 176.300 -0.196 0.000 1.239 313 D CA -2.382 51.521 54.000 -0.162 0.000 0.925 313 D CB 1.497 42.288 40.800 -0.016 0.000 1.145 313 D HN 0.307 nan 8.370 nan 0.000 0.542 314 P HA -0.072 nan 4.420 nan 0.000 0.219 314 P C 0.423 177.705 177.300 -0.031 0.000 1.146 314 P CA 0.898 63.904 63.100 -0.157 0.000 0.808 314 P CB 0.328 31.970 31.700 -0.097 0.000 0.779 315 D N -1.420 118.963 120.400 -0.029 0.000 2.349 315 D HA -0.056 4.524 4.640 -0.099 0.000 0.224 315 D C 0.445 176.751 176.300 0.011 0.000 1.029 315 D CA 0.802 54.802 54.000 0.000 0.000 0.879 315 D CB -0.079 40.719 40.800 -0.003 0.000 0.906 315 D HN 0.195 nan 8.370 nan 0.000 0.528 316 D N 0.497 120.908 120.400 0.018 0.000 2.623 316 D HA 0.071 4.652 4.640 -0.099 0.000 0.252 316 D C -0.512 175.820 176.300 0.053 0.000 1.294 316 D CA -0.075 53.943 54.000 0.029 0.000 0.824 316 D CB 0.262 41.087 40.800 0.041 0.000 1.070 316 D HN -0.022 nan 8.370 nan 0.000 0.487 317 E N 1.488 121.727 120.200 0.065 0.000 3.303 317 E HA 0.228 4.519 4.350 -0.099 0.000 0.215 317 E C -2.361 174.311 176.600 0.120 0.000 1.181 317 E CA -1.516 54.940 56.400 0.092 0.000 0.998 317 E CB 1.375 31.131 29.700 0.093 0.000 1.312 317 E HN 0.205 nan 8.360 nan 0.000 0.412 318 P HA 0.103 nan 4.420 nan 0.000 0.281 318 P C 0.174 177.642 177.300 0.280 0.000 1.249 318 P CA -0.450 62.764 63.100 0.189 0.000 0.810 318 P CB 1.299 33.108 31.700 0.182 0.000 1.008 319 V N -0.930 119.082 119.914 0.164 0.000 3.369 319 V HA 0.878 4.938 4.120 -0.099 0.000 0.309 319 V C 0.154 176.206 176.094 -0.070 0.000 1.069 319 V CA -0.914 61.418 62.300 0.052 0.000 1.042 319 V CB 0.287 32.116 31.823 0.010 0.000 1.192 319 V HN 0.784 nan 8.190 nan 0.000 0.447 320 A N -0.335 122.268 122.820 -0.362 0.000 2.346 320 A HA 0.640 4.900 4.320 -0.099 0.000 0.313 320 A C -0.553 176.951 177.584 -0.134 0.000 1.140 320 A CA -0.828 50.937 52.037 -0.452 0.000 0.826 320 A CB 0.819 19.194 19.000 -1.043 0.000 1.332 320 A HN 0.901 nan 8.150 nan 0.000 0.457 321 D N 1.832 122.204 120.400 -0.046 0.000 2.350 321 D HA 0.328 4.909 4.640 -0.099 0.000 0.249 321 D C -2.269 174.154 176.300 0.206 0.000 1.119 321 D CA -0.583 53.458 54.000 0.068 0.000 0.886 321 D CB 0.660 41.497 40.800 0.061 0.000 1.195 321 D HN 0.201 nan 8.370 nan 0.000 0.437 322 P HA -0.128 nan 4.420 nan 0.000 0.261 322 P C -0.550 176.870 177.300 0.199 0.000 1.173 322 P CA 0.262 63.447 63.100 0.141 0.000 0.760 322 P CB 0.051 31.805 31.700 0.089 0.000 0.783 323 Y N 2.837 123.100 120.300 -0.062 0.000 2.308 323 Y HA 0.225 4.716 4.550 -0.099 0.000 0.329 323 Y C 0.304 176.188 175.900 -0.027 0.000 1.111 323 Y CA -0.749 57.215 58.100 -0.225 0.000 1.179 323 Y CB 0.766 38.965 38.460 -0.436 0.000 1.201 323 Y HN 0.290 nan 8.280 nan 0.000 0.483 324 D N 5.577 125.645 120.400 -0.552 0.000 2.411 324 D HA 0.060 4.641 4.640 -0.099 0.000 0.225 324 D C -0.502 175.518 176.300 -0.466 0.000 1.156 324 D CA 0.109 53.895 54.000 -0.357 0.000 0.874 324 D CB 0.738 41.475 40.800 -0.104 0.000 1.034 324 D HN 0.833 nan 8.370 nan 0.000 0.502 325 Q N 1.874 121.474 119.800 -0.333 0.000 2.201 325 Q HA 0.054 4.334 4.340 -0.099 0.000 0.236 325 Q C 1.170 177.021 176.000 -0.247 0.000 0.857 325 Q CA -0.173 55.450 55.803 -0.299 0.000 1.025 325 Q CB 0.409 29.025 28.738 -0.205 0.000 1.124 325 Q HN 0.464 nan 8.270 nan 0.000 0.473 326 S N -0.618 115.053 115.700 -0.048 0.000 2.489 326 S HA -0.103 4.308 4.470 -0.099 0.000 0.228 326 S C 1.423 176.049 174.600 0.044 0.000 0.995 326 S CA 0.128 58.323 58.200 -0.009 0.000 0.934 326 S CB -0.480 62.743 63.200 0.040 0.000 0.771 326 S HN 0.568 nan 8.310 nan 0.000 0.522 327 F N 1.580 121.585 119.950 0.092 0.000 2.604 327 F HA 0.362 4.830 4.527 -0.100 0.000 0.298 327 F C 1.910 177.863 175.800 0.256 0.000 1.131 327 F CA 0.293 58.409 58.000 0.193 0.000 1.457 327 F CB -0.447 38.749 39.000 0.328 0.000 1.095 327 F HN 0.054 nan 8.300 nan 0.000 0.574 328 E N 0.939 120.776 120.200 -0.605 0.000 2.285 328 E HA -0.054 4.237 4.350 -0.099 0.000 0.194 328 E C 1.347 177.884 176.600 -0.105 0.000 0.997 328 E CA 1.018 57.148 56.400 -0.450 0.000 0.845 328 E CB -0.164 29.210 29.700 -0.544 0.000 0.782 328 E HN 0.540 nan 8.360 nan 0.000 0.491 329 S N 0.491 116.158 115.700 -0.055 0.000 2.526 329 S HA 0.342 4.752 4.470 -0.099 0.000 0.247 329 S C 0.422 175.049 174.600 0.045 0.000 1.076 329 S CA -0.448 57.751 58.200 -0.002 0.000 1.105 329 S CB 0.237 63.424 63.200 -0.021 0.000 0.793 329 S HN -0.027 nan 8.310 nan 0.000 0.458 330 R N 0.964 121.533 120.500 0.114 0.000 2.534 330 R HA 0.410 4.691 4.340 -0.099 0.000 0.301 330 R C -1.672 174.721 176.300 0.155 0.000 0.961 330 R CA -0.653 55.506 56.100 0.097 0.000 0.871 330 R CB 1.087 31.418 30.300 0.051 0.000 1.170 330 R HN 0.141 nan 8.270 nan 0.000 0.446 331 D N 4.024 124.465 120.400 0.068 0.000 2.396 331 D HA 0.296 4.877 4.640 -0.099 0.000 0.225 331 D C -0.320 175.973 176.300 -0.011 0.000 1.121 331 D CA 0.062 54.113 54.000 0.086 0.000 0.853 331 D CB 0.831 41.662 40.800 0.051 0.000 1.043 331 D HN 0.226 nan 8.370 nan 0.000 0.500 332 L N 1.372 122.589 121.223 -0.011 0.000 2.301 332 L HA 0.540 4.821 4.340 -0.099 0.000 0.264 332 L C 0.330 177.152 176.870 -0.081 0.000 1.016 332 L CA -1.129 53.536 54.840 -0.292 0.000 0.821 332 L CB 1.436 42.844 42.059 -1.085 0.000 1.346 332 L HN 0.007 nan 8.230 nan 0.000 0.429 333 L N 0.594 121.738 121.223 -0.132 0.000 2.469 333 L HA 0.318 4.599 4.340 -0.099 0.000 0.253 333 L C 1.339 178.266 176.870 0.095 0.000 1.143 333 L CA -0.438 54.405 54.840 0.006 0.000 0.804 333 L CB 0.877 42.919 42.059 -0.027 0.000 1.214 333 L HN 0.568 nan 8.230 nan 0.000 0.476 334 I N 0.359 121.019 120.570 0.149 0.000 2.091 334 I HA -0.300 3.810 4.170 -0.099 0.000 0.239 334 I C 1.634 177.828 176.117 0.129 0.000 1.061 334 I CA 1.536 62.961 61.300 0.208 0.000 1.317 334 I CB -0.175 37.906 38.000 0.135 0.000 1.031 334 I HN 0.720 nan 8.210 nan 0.000 0.401 335 D N 0.380 120.788 120.400 0.013 0.000 2.310 335 D HA -0.133 4.448 4.640 -0.099 0.000 0.212 335 D C 1.961 178.223 176.300 -0.063 0.000 0.965 335 D CA 0.877 54.846 54.000 -0.051 0.000 0.879 335 D CB -0.136 40.624 40.800 -0.067 0.000 0.921 335 D HN 0.491 nan 8.370 nan 0.000 0.510 336 E N -0.952 119.189 120.200 -0.097 0.000 2.190 336 E HA -0.041 4.250 4.350 -0.099 0.000 0.191 336 E C 1.717 178.194 176.600 -0.205 0.000 0.978 336 E CA 0.221 56.502 56.400 -0.198 0.000 0.839 336 E CB -0.020 29.484 29.700 -0.326 0.000 0.787 336 E HN 0.384 nan 8.360 nan 0.000 0.473 337 W N 1.693 122.980 121.300 -0.021 0.000 2.409 337 W HA -0.024 4.577 4.660 -0.099 0.000 0.299 337 W C 2.399 178.988 176.519 0.115 0.000 1.203 337 W CA 0.381 57.729 57.345 0.005 0.000 1.298 337 W CB 0.145 29.661 29.460 0.093 0.000 1.127 337 W HN -0.045 nan 8.180 nan 0.000 0.528 338 K N 0.393 120.950 120.400 0.262 0.000 2.009 338 K HA -0.248 4.013 4.320 -0.099 0.000 0.210 338 K C 2.382 179.069 176.600 0.145 0.000 1.049 338 K CA 1.934 58.209 56.287 -0.020 0.000 0.929 338 K CB -0.554 31.711 32.500 -0.392 0.000 0.714 338 K HN -0.013 nan 8.250 nan 0.000 0.440 339 S N 0.353 116.092 115.700 0.065 0.000 2.368 339 S HA -0.100 4.311 4.470 -0.099 0.000 0.225 339 S C 1.961 176.647 174.600 0.144 0.000 1.030 339 S CA 1.014 59.254 58.200 0.065 0.000 0.999 339 S CB -0.277 62.913 63.200 -0.017 0.000 0.844 339 S HN 0.345 nan 8.310 nan 0.000 0.459 340 L N 0.632 121.931 121.223 0.126 0.000 2.012 340 L HA -0.132 4.149 4.340 -0.099 0.000 0.210 340 L C 2.878 179.969 176.870 0.368 0.000 1.073 340 L CA 1.880 56.819 54.840 0.165 0.000 0.748 340 L CB -1.083 40.943 42.059 -0.055 0.000 0.891 340 L HN 0.366 nan 8.230 nan 0.000 0.431 341 T N -1.487 113.360 114.554 0.490 0.000 2.674 341 T HA -0.270 4.021 4.350 -0.099 0.000 0.265 341 T C 1.653 176.538 174.700 0.308 0.000 1.039 341 T CA 1.541 63.954 62.100 0.521 0.000 1.150 341 T CB -0.402 68.882 68.868 0.693 0.000 0.864 341 T HN 0.301 nan 8.240 nan 0.000 0.427 342 Y N 2.457 122.805 120.300 0.081 0.000 2.102 342 Y HA -0.280 4.211 4.550 -0.098 0.000 0.280 342 Y C 2.189 178.010 175.900 -0.132 0.000 1.178 342 Y CA 1.891 59.809 58.100 -0.303 0.000 1.146 342 Y CB -0.521 37.694 38.460 -0.408 0.000 0.968 342 Y HN 0.216 nan 8.280 nan 0.000 0.504 343 D N -0.060 120.387 120.400 0.077 0.000 2.133 343 D HA -0.189 4.392 4.640 -0.099 0.000 0.195 343 D C 2.003 178.301 176.300 -0.002 0.000 0.997 343 D CA 1.703 55.722 54.000 0.033 0.000 0.840 343 D CB -0.231 40.633 40.800 0.107 0.000 0.947 343 D HN 0.545 nan 8.370 nan 0.000 0.452 344 E N 0.453 120.686 120.200 0.055 0.000 2.106 344 E HA -0.081 4.210 4.350 -0.099 0.000 0.192 344 E C 2.481 179.102 176.600 0.034 0.000 0.984 344 E CA 0.293 56.728 56.400 0.059 0.000 0.806 344 E CB -0.137 29.597 29.700 0.056 0.000 0.750 344 E HN 0.194 nan 8.360 nan 0.000 0.458 345 V N 2.362 122.250 119.914 -0.043 0.000 2.307 345 V HA -0.218 3.843 4.120 -0.099 0.000 0.245 345 V C 2.518 178.586 176.094 -0.042 0.000 1.045 345 V CA 1.831 64.097 62.300 -0.057 0.000 1.024 345 V CB -0.621 31.133 31.823 -0.115 0.000 0.651 345 V HN 0.309 nan 8.190 nan 0.000 0.449 346 I N -0.149 120.301 120.570 -0.200 0.000 2.928 346 I HA -0.014 4.097 4.170 -0.099 0.000 0.266 346 I C 2.034 178.133 176.117 -0.030 0.000 1.234 346 I CA 1.416 62.626 61.300 -0.151 0.000 1.483 346 I CB -0.449 37.359 38.000 -0.320 0.000 1.097 346 I HN 0.336 nan 8.210 nan 0.000 0.455 347 S N 0.104 115.808 115.700 0.006 0.000 2.577 347 S HA 0.176 4.586 4.470 -0.099 0.000 0.219 347 S C 0.363 175.019 174.600 0.092 0.000 0.962 347 S CA -0.657 57.566 58.200 0.039 0.000 0.921 347 S CB -0.724 62.497 63.200 0.035 0.000 0.789 347 S HN 0.395 nan 8.310 nan 0.000 0.497 348 F N 2.523 122.466 119.950 -0.011 0.000 2.467 348 F HA 0.537 5.004 4.527 -0.100 0.000 0.362 348 F C -0.184 175.626 175.800 0.016 0.000 1.090 348 F CA -0.927 57.079 58.000 0.010 0.000 1.202 348 F CB 1.344 40.357 39.000 0.022 0.000 1.113 348 F HN 0.019 nan 8.300 nan 0.000 0.541 349 V N 9.274 128.758 119.914 -0.716 0.000 2.357 349 V HA 0.503 4.564 4.120 -0.099 0.000 0.284 349 V C -2.318 173.235 176.094 -0.901 0.000 1.018 349 V CA -2.290 59.662 62.300 -0.580 0.000 0.841 349 V CB 0.953 32.605 31.823 -0.285 0.000 0.991 349 V HN 0.712 nan 8.190 nan 0.000 0.437 350 P HA 0.272 nan 4.420 nan 0.000 0.268 350 P C -2.500 174.688 177.300 -0.188 0.000 1.205 350 P CA -0.711 62.212 63.100 -0.295 0.000 0.771 350 P CB -0.243 31.452 31.700 -0.008 0.000 0.858 351 P HA 0.026 nan 4.420 nan 0.000 0.266 351 P C -1.911 175.370 177.300 -0.032 0.000 1.186 351 P CA -0.484 62.589 63.100 -0.045 0.000 0.767 351 P CB -1.050 30.656 31.700 0.010 0.000 0.820 352 P HA 0.000 nan 4.420 nan 0.000 0.216 352 P CA 0.000 63.086 63.100 -0.023 0.000 0.800 352 P CB 0.000 31.693 31.700 -0.012 0.000 0.726