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 1szo_1_D DATA FIRST_RESID 2 DATA SEQUENCE KQLATPFQEY SQKYENIRLE RDGGVLLVTV HTEGKSLVWT STAHDELAYC DATA SEQUENCE FHDIACDREN KVVILTGTGP SFCNEIDFTS FNLGTPHDWD EIIFEGQRLL DATA SEQUENCE NNLLSIEVPV IAAVNGPVTN APEIPVMSDI VLAAESATFQ DGPHFPSGIV DATA SEQUENCE PGDGAHVVWP HVLGSNRGRY FLLTGQELDA RTALDYGAVN EVLSEQELLP DATA SEQUENCE RAWELARGIA EKPLLARRYA RKVLTRQLRR VMEADLSLGL AHEALAAIDL DATA SEQUENCE G 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 2 K HA 0.000 nan 4.320 nan 0.000 0.191 2 K C 0.000 176.620 176.600 0.034 0.000 0.988 2 K CA 0.000 56.304 56.287 0.028 0.000 0.838 2 K CB 0.000 32.515 32.500 0.025 0.000 1.064 3 Q N 1.394 121.218 119.800 0.039 0.000 2.303 3 Q HA 0.733 5.073 4.340 -0.001 0.000 0.257 3 Q C 0.771 176.804 176.000 0.054 0.000 0.941 3 Q CA -0.405 55.426 55.803 0.046 0.000 0.931 3 Q CB 0.897 29.666 28.738 0.051 0.000 1.215 3 Q HN 0.319 nan 8.270 nan 0.000 0.437 4 L N 1.043 122.300 121.223 0.057 0.000 2.341 4 L HA 0.277 4.616 4.340 -0.001 0.000 0.214 4 L C 1.412 178.332 176.870 0.083 0.000 1.115 4 L CA 1.272 56.151 54.840 0.065 0.000 0.820 4 L CB -1.126 40.971 42.059 0.063 0.000 0.944 4 L HN 0.874 nan 8.230 nan 0.000 0.452 5 A N -0.065 122.805 122.820 0.084 0.000 2.440 5 A HA 0.310 4.630 4.320 -0.001 0.000 0.251 5 A C 0.392 178.054 177.584 0.130 0.000 1.089 5 A CA -0.112 51.984 52.037 0.099 0.000 0.779 5 A CB -0.189 18.861 19.000 0.083 0.000 1.022 5 A HN 0.259 nan 8.150 nan 0.000 0.492 6 T N 5.622 120.274 114.554 0.164 0.000 2.817 6 T HA 0.357 4.706 4.350 -0.001 0.000 0.295 6 T C -2.045 172.846 174.700 0.319 0.000 0.958 6 T CA -0.141 62.091 62.100 0.220 0.000 1.157 6 T CB 0.101 69.118 68.868 0.247 0.000 0.898 6 T HN 0.603 nan 8.240 nan 0.000 0.536 7 P HA 0.216 nan 4.420 nan 0.000 0.278 7 P C 0.742 178.112 177.300 0.115 0.000 1.258 7 P CA -0.856 62.371 63.100 0.212 0.000 0.811 7 P CB 0.767 32.538 31.700 0.119 0.000 1.063 8 F N 1.647 121.503 119.950 -0.157 0.000 2.154 8 F HA -0.304 4.223 4.527 -0.000 0.000 0.301 8 F C 2.391 177.921 175.800 -0.450 0.000 1.087 8 F CA 2.174 59.805 58.000 -0.615 0.000 1.274 8 F CB -0.340 38.473 39.000 -0.311 0.000 1.009 8 F HN 0.373 nan 8.300 nan 0.000 0.485 9 Q N 0.174 119.828 119.800 -0.244 0.000 2.170 9 Q HA -0.133 4.206 4.340 -0.001 0.000 0.203 9 Q C 1.839 177.677 176.000 -0.270 0.000 0.976 9 Q CA 1.838 57.489 55.803 -0.254 0.000 0.858 9 Q CB -1.016 27.677 28.738 -0.076 0.000 0.907 9 Q HN 0.563 nan 8.270 nan 0.000 0.433 10 E N 1.494 121.581 120.200 -0.189 0.000 2.122 10 E HA -0.087 4.262 4.350 -0.001 0.000 0.190 10 E C 1.625 178.155 176.600 -0.116 0.000 0.977 10 E CA 0.864 57.198 56.400 -0.109 0.000 0.820 10 E CB -0.915 28.782 29.700 -0.005 0.000 0.770 10 E HN 0.857 nan 8.360 nan 0.000 0.462 11 Y N -0.152 120.065 120.300 -0.139 0.000 2.510 11 Y HA 0.186 4.735 4.550 -0.001 0.000 0.273 11 Y C 2.454 178.252 175.900 -0.170 0.000 1.119 11 Y CA 0.908 58.936 58.100 -0.119 0.000 1.286 11 Y CB -0.087 38.415 38.460 0.071 0.000 1.061 11 Y HN 0.156 nan 8.280 nan 0.000 0.542 12 S N -0.317 115.015 115.700 -0.614 0.000 2.440 12 S HA -0.167 4.302 4.470 -0.001 0.000 0.238 12 S C 1.328 175.787 174.600 -0.233 0.000 1.010 12 S CA 1.085 58.919 58.200 -0.610 0.000 0.972 12 S CB -0.289 62.080 63.200 -1.385 0.000 0.774 12 S HN 0.573 nan 8.310 nan 0.000 0.501 13 Q N -0.196 119.473 119.800 -0.219 0.000 2.159 13 Q HA 0.344 4.684 4.340 -0.001 0.000 0.217 13 Q C 1.109 177.010 176.000 -0.165 0.000 0.818 13 Q CA -0.045 55.673 55.803 -0.141 0.000 1.008 13 Q CB 0.385 29.039 28.738 -0.141 0.000 1.148 13 Q HN 0.556 nan 8.270 nan 0.000 0.491 14 K N -0.174 120.054 120.400 -0.286 0.000 2.305 14 K HA 0.058 4.378 4.320 -0.001 0.000 0.199 14 K C -0.365 175.899 176.600 -0.560 0.000 1.047 14 K CA 0.534 56.505 56.287 -0.526 0.000 0.976 14 K CB 0.527 32.483 32.500 -0.906 0.000 0.765 14 K HN 0.097 nan 8.250 nan 0.000 0.474 15 Y N 1.065 121.363 120.300 -0.004 0.000 2.328 15 Y HA 0.078 4.628 4.550 -0.001 0.000 0.336 15 Y C 1.022 176.907 175.900 -0.025 0.000 0.960 15 Y CA -0.769 57.317 58.100 -0.023 0.000 1.134 15 Y CB 1.504 39.958 38.460 -0.011 0.000 1.166 15 Y HN 0.093 nan 8.280 nan 0.000 0.464 16 E N 0.554 120.793 120.200 0.066 0.000 2.274 16 E HA -0.160 4.189 4.350 -0.001 0.000 0.194 16 E C 0.187 176.716 176.600 -0.118 0.000 0.996 16 E CA 1.204 57.609 56.400 0.009 0.000 0.840 16 E CB 0.086 29.770 29.700 -0.028 0.000 0.772 16 E HN 0.557 nan 8.360 nan 0.000 0.491 17 N N 0.474 119.064 118.700 -0.183 0.000 2.230 17 N HA 0.228 4.967 4.740 -0.001 0.000 0.202 17 N C -0.431 174.871 175.510 -0.347 0.000 1.119 17 N CA 0.245 53.029 53.050 -0.442 0.000 0.851 17 N CB 1.068 39.383 38.487 -0.286 0.000 0.990 17 N HN 0.241 nan 8.380 nan 0.000 0.497 18 I N 0.844 121.386 120.570 -0.047 0.000 2.497 18 I HA 0.269 4.438 4.170 -0.001 0.000 0.284 18 I C -0.067 176.205 176.117 0.258 0.000 1.060 18 I CA -0.713 60.651 61.300 0.106 0.000 1.071 18 I CB 2.272 40.290 38.000 0.031 0.000 1.216 18 I HN -0.260 nan 8.210 nan 0.000 0.442 19 R N 6.613 127.298 120.500 0.308 0.000 2.357 19 R HA 0.728 5.067 4.340 -0.001 0.000 0.296 19 R C -1.498 174.929 176.300 0.212 0.000 1.052 19 R CA -0.368 55.866 56.100 0.223 0.000 0.988 19 R CB 0.955 31.334 30.300 0.132 0.000 1.025 19 R HN 0.626 nan 8.270 nan 0.000 0.469 20 L N 4.002 125.354 121.223 0.215 0.000 2.404 20 L HA 0.428 4.767 4.340 -0.001 0.000 0.272 20 L C -0.987 176.106 176.870 0.371 0.000 0.980 20 L CA -0.445 54.576 54.840 0.302 0.000 0.836 20 L CB 2.133 44.399 42.059 0.345 0.000 1.238 20 L HN 0.669 nan 8.230 nan 0.000 0.408 21 E N 3.076 123.495 120.200 0.365 0.000 2.246 21 E HA 0.559 4.908 4.350 -0.001 0.000 0.266 21 E C -1.122 175.628 176.600 0.251 0.000 0.880 21 E CA -0.865 55.743 56.400 0.345 0.000 0.762 21 E CB 3.148 33.007 29.700 0.263 0.000 1.180 21 E HN 0.335 nan 8.360 nan 0.000 0.416 22 R N 2.117 122.679 120.500 0.104 0.000 2.561 22 R HA 0.396 4.735 4.340 -0.001 0.000 0.297 22 R C -1.720 174.586 176.300 0.010 0.000 0.969 22 R CA -0.534 55.511 56.100 -0.093 0.000 0.879 22 R CB 1.262 31.178 30.300 -0.640 0.000 1.178 22 R HN 0.533 nan 8.270 nan 0.000 0.445 23 D N 2.104 122.579 120.400 0.124 0.000 2.686 23 D HA 0.337 4.977 4.640 -0.001 0.000 0.249 23 D C 0.113 176.482 176.300 0.116 0.000 1.260 23 D CA 0.417 54.484 54.000 0.112 0.000 0.910 23 D CB 1.453 42.326 40.800 0.121 0.000 1.323 23 D HN 0.745 nan 8.370 nan 0.000 0.561 24 G N 2.679 111.504 108.800 0.041 0.000 2.249 24 G HA2 -0.063 3.897 3.960 -0.001 0.000 0.273 24 G HA3 -0.063 3.897 3.960 -0.001 0.000 0.273 24 G C 1.127 176.043 174.900 0.028 0.000 1.036 24 G CA 0.569 45.691 45.100 0.037 0.000 0.824 24 G HN 1.647 nan 8.290 nan 0.000 0.504 25 G N -3.041 105.752 108.800 -0.011 0.000 2.205 25 G HA2 -0.094 3.866 3.960 -0.001 0.000 0.261 25 G HA3 -0.094 3.866 3.960 -0.001 0.000 0.261 25 G C 0.507 175.389 174.900 -0.030 0.000 0.980 25 G CA 0.590 45.667 45.100 -0.037 0.000 0.632 25 G HN 1.707 nan 8.290 nan 0.000 0.533 26 V N 1.673 121.599 119.914 0.021 0.000 2.408 26 V HA 0.563 4.683 4.120 -0.001 0.000 0.267 26 V C 0.472 176.530 176.094 -0.060 0.000 1.047 26 V CA -0.376 61.908 62.300 -0.027 0.000 0.937 26 V CB 1.398 33.231 31.823 0.017 0.000 0.999 26 V HN 0.442 nan 8.190 nan 0.000 0.472 27 L N 6.926 128.090 121.223 -0.099 0.000 2.257 27 L HA 0.556 4.895 4.340 -0.001 0.000 0.290 27 L C -0.600 176.229 176.870 -0.068 0.000 1.044 27 L CA -0.187 54.626 54.840 -0.045 0.000 0.810 27 L CB 1.243 43.315 42.059 0.022 0.000 1.193 27 L HN 0.611 nan 8.230 nan 0.000 0.425 28 L N 6.873 128.094 121.223 -0.004 0.000 2.265 28 L HA 0.527 4.867 4.340 -0.001 0.000 0.289 28 L C -0.742 176.199 176.870 0.118 0.000 1.033 28 L CA -0.190 54.649 54.840 -0.003 0.000 0.814 28 L CB 1.499 43.614 42.059 0.093 0.000 1.203 28 L HN 0.494 nan 8.230 nan 0.000 0.423 29 V N 4.486 124.466 119.914 0.110 0.000 2.347 29 V HA 0.630 4.750 4.120 -0.001 0.000 0.280 29 V C -0.397 175.776 176.094 0.132 0.000 1.021 29 V CA 0.124 62.517 62.300 0.156 0.000 0.847 29 V CB 1.391 33.327 31.823 0.188 0.000 0.990 29 V HN 0.868 nan 8.190 nan 0.000 0.444 30 T N 7.068 121.705 114.554 0.138 0.000 2.809 30 T HA 0.493 4.842 4.350 -0.001 0.000 0.296 30 T C -0.183 174.598 174.700 0.134 0.000 1.015 30 T CA -0.246 61.922 62.100 0.114 0.000 0.954 30 T CB 1.140 70.079 68.868 0.118 0.000 0.950 30 T HN 1.125 nan 8.240 nan 0.000 0.450 31 V N 2.666 122.587 119.914 0.013 0.000 2.607 31 V HA 0.872 4.992 4.120 -0.001 0.000 0.289 31 V C -0.402 175.706 176.094 0.023 0.000 1.053 31 V CA -0.534 61.746 62.300 -0.033 0.000 0.996 31 V CB 0.408 32.152 31.823 -0.133 0.000 0.995 31 V HN 1.126 nan 8.190 nan 0.000 0.476 32 H N 0.297 119.340 119.070 -0.044 0.000 3.024 32 H HA 0.668 5.224 4.556 -0.001 0.000 0.324 32 H C -1.145 174.175 175.328 -0.014 0.000 1.347 32 H CA -0.494 55.537 56.048 -0.027 0.000 1.182 32 H CB 1.396 31.151 29.762 -0.012 0.000 1.889 32 H HN 0.560 nan 8.280 nan 0.000 0.528 33 T N 2.564 117.126 114.554 0.013 0.000 2.864 33 T HA 0.239 4.589 4.350 -0.001 0.000 0.310 33 T C -0.580 174.210 174.700 0.149 0.000 1.040 33 T CA -0.606 61.488 62.100 -0.011 0.000 0.977 33 T CB 0.451 69.309 68.868 -0.016 0.000 0.976 33 T HN 0.772 nan 8.240 nan 0.000 0.459 34 E N 2.061 122.396 120.200 0.225 0.000 2.228 34 E HA -0.278 4.071 4.350 -0.001 0.000 0.213 34 E C 1.145 177.836 176.600 0.152 0.000 1.282 34 E CA 0.588 57.099 56.400 0.185 0.000 0.707 34 E CB -1.517 28.230 29.700 0.078 0.000 1.150 34 E HN 1.222 nan 8.360 nan 0.000 0.362 35 G N -0.230 108.687 108.800 0.195 0.000 2.189 35 G HA2 -0.391 3.568 3.960 -0.001 0.000 0.267 35 G HA3 -0.391 3.568 3.960 -0.001 0.000 0.267 35 G C 0.317 175.244 174.900 0.046 0.000 0.975 35 G CA 1.252 46.346 45.100 -0.010 0.000 0.644 35 G HN 0.360 nan 8.290 nan 0.000 0.537 36 K N 0.151 120.609 120.400 0.096 0.000 2.288 36 K HA 0.644 4.963 4.320 -0.001 0.000 0.234 36 K C 0.564 177.211 176.600 0.079 0.000 1.037 36 K CA -0.447 55.880 56.287 0.067 0.000 0.914 36 K CB 0.961 33.492 32.500 0.052 0.000 1.197 36 K HN 0.093 nan 8.250 nan 0.000 0.471 37 S N 1.218 116.950 115.700 0.054 0.000 2.558 37 S HA -0.050 4.420 4.470 -0.001 0.000 0.291 37 S C -0.100 174.525 174.600 0.041 0.000 1.306 37 S CA -0.356 57.869 58.200 0.041 0.000 1.056 37 S CB 0.073 63.298 63.200 0.041 0.000 0.836 37 S HN 0.353 nan 8.310 nan 0.000 0.504 38 L N 4.830 126.064 121.223 0.018 0.000 2.540 38 L HA 0.171 4.510 4.340 -0.001 0.000 0.276 38 L C -0.584 176.334 176.870 0.080 0.000 1.212 38 L CA 0.501 55.357 54.840 0.027 0.000 0.893 38 L CB 0.209 42.276 42.059 0.013 0.000 1.138 38 L HN 0.414 nan 8.230 nan 0.000 0.491 39 V N 6.465 126.418 119.914 0.065 0.000 2.370 39 V HA 0.134 4.253 4.120 -0.001 0.000 0.279 39 V C -0.126 176.047 176.094 0.131 0.000 1.029 39 V CA -0.710 61.645 62.300 0.093 0.000 0.870 39 V CB 1.111 32.956 31.823 0.037 0.000 0.984 39 V HN 0.799 nan 8.190 nan 0.000 0.451 40 W N 6.052 127.348 121.300 -0.006 0.000 2.368 40 W HA 0.371 5.030 4.660 -0.001 0.000 0.316 40 W C 0.136 176.667 176.519 0.021 0.000 1.375 40 W CA 0.186 57.547 57.345 0.027 0.000 1.261 40 W CB 1.126 30.611 29.460 0.041 0.000 1.298 40 W HN 0.761 nan 8.180 nan 0.000 0.539 41 T N 0.791 115.015 114.554 -0.550 0.000 2.841 41 T HA 0.133 4.482 4.350 -0.001 0.000 0.296 41 T C 0.665 174.771 174.700 -0.990 0.000 1.166 41 T CA -0.467 61.236 62.100 -0.661 0.000 1.007 41 T CB 1.567 70.152 68.868 -0.473 0.000 1.253 41 T HN 0.293 nan 8.240 nan 0.000 0.511 42 S N 0.034 114.859 115.700 -1.458 0.000 2.374 42 S HA -0.158 4.312 4.470 -0.001 0.000 0.227 42 S C 1.945 176.266 174.600 -0.465 0.000 1.037 42 S CA 2.543 60.118 58.200 -1.042 0.000 1.024 42 S CB -1.231 61.411 63.200 -0.929 0.000 0.861 42 S HN 0.808 nan 8.310 nan 0.000 0.456 43 T N 1.814 116.118 114.554 -0.416 0.000 2.708 43 T HA -0.024 4.326 4.350 -0.001 0.000 0.266 43 T C 2.051 176.602 174.700 -0.247 0.000 1.037 43 T CA 1.424 63.373 62.100 -0.252 0.000 1.146 43 T CB -0.706 68.031 68.868 -0.218 0.000 0.865 43 T HN 0.540 nan 8.240 nan 0.000 0.435 44 A N 0.835 123.428 122.820 -0.379 0.000 1.902 44 A HA -0.150 4.170 4.320 -0.001 0.000 0.217 44 A C 1.968 179.297 177.584 -0.426 0.000 1.181 44 A CA 2.263 54.057 52.037 -0.404 0.000 0.623 44 A CB -1.018 17.682 19.000 -0.499 0.000 0.818 44 A HN 0.771 nan 8.150 nan 0.000 0.443 45 H N -0.325 118.321 119.070 -0.707 0.000 2.290 45 H HA -0.159 4.397 4.556 -0.001 0.000 0.298 45 H C 1.531 176.793 175.328 -0.110 0.000 1.087 45 H CA 2.060 57.884 56.048 -0.375 0.000 1.291 45 H CB -0.050 29.588 29.762 -0.208 0.000 1.369 45 H HN 0.389 nan 8.280 nan 0.000 0.492 46 D N 0.122 120.613 120.400 0.151 0.000 2.123 46 D HA -0.112 4.528 4.640 -0.001 0.000 0.200 46 D C 2.090 178.485 176.300 0.158 0.000 0.976 46 D CA 1.112 55.238 54.000 0.209 0.000 0.831 46 D CB -0.214 40.734 40.800 0.247 0.000 0.974 46 D HN 0.572 nan 8.370 nan 0.000 0.469 47 E N 0.212 120.423 120.200 0.018 0.000 2.058 47 E HA -0.160 4.190 4.350 -0.001 0.000 0.194 47 E C 2.278 178.652 176.600 -0.376 0.000 0.997 47 E CA 0.589 56.938 56.400 -0.085 0.000 0.801 47 E CB -0.155 29.486 29.700 -0.097 0.000 0.746 47 E HN 0.275 nan 8.360 nan 0.000 0.450 48 L N 0.471 121.462 121.223 -0.386 0.000 2.083 48 L HA -0.196 4.143 4.340 -0.001 0.000 0.209 48 L C 2.544 178.994 176.870 -0.699 0.000 1.083 48 L CA 1.005 55.441 54.840 -0.674 0.000 0.752 48 L CB -0.389 41.350 42.059 -0.534 0.000 0.899 48 L HN 0.137 nan 8.230 nan 0.000 0.433 49 A N -0.814 121.803 122.820 -0.339 0.000 1.902 49 A HA -0.233 4.086 4.320 -0.001 0.000 0.217 49 A C 2.033 179.483 177.584 -0.224 0.000 1.181 49 A CA 1.507 53.410 52.037 -0.223 0.000 0.623 49 A CB -0.806 18.059 19.000 -0.224 0.000 0.818 49 A HN 0.366 nan 8.150 nan 0.000 0.443 50 Y N -1.229 118.991 120.300 -0.132 0.000 2.220 50 Y HA -0.202 4.347 4.550 -0.001 0.000 0.291 50 Y C 2.920 178.773 175.900 -0.078 0.000 1.129 50 Y CA 1.111 59.200 58.100 -0.020 0.000 1.161 50 Y CB -0.802 37.729 38.460 0.119 0.000 0.997 50 Y HN 0.475 nan 8.280 nan 0.000 0.522 51 C N -0.348 118.745 119.300 -0.344 0.000 2.446 51 C HA -0.192 4.268 4.460 -0.001 0.000 0.277 51 C C 2.630 177.536 174.990 -0.140 0.000 1.275 51 C CA 0.725 59.467 59.018 -0.462 0.000 1.727 51 C CB -1.585 25.631 27.740 -0.872 0.000 2.010 51 C HN 0.485 nan 8.230 nan 0.000 0.486 52 F N 0.517 120.406 119.950 -0.101 0.000 2.171 52 F HA -0.068 4.459 4.527 -0.000 0.000 0.300 52 F C 2.500 178.268 175.800 -0.053 0.000 1.090 52 F CA 1.728 59.690 58.000 -0.063 0.000 1.293 52 F CB -1.576 37.392 39.000 -0.053 0.000 1.013 52 F HN 0.492 nan 8.300 nan 0.000 0.486 53 H N 0.418 119.529 119.070 0.068 0.000 2.321 53 H HA -0.149 4.407 4.556 -0.001 0.000 0.300 53 H C 1.510 176.817 175.328 -0.035 0.000 1.087 53 H CA 1.986 58.041 56.048 0.012 0.000 1.319 53 H CB -0.130 29.629 29.762 -0.004 0.000 1.379 53 H HN 0.120 nan 8.280 nan 0.000 0.501 54 D N 0.629 120.984 120.400 -0.075 0.000 2.117 54 D HA -0.116 4.523 4.640 -0.001 0.000 0.197 54 D C 2.542 178.556 176.300 -0.477 0.000 0.987 54 D CA 0.981 54.756 54.000 -0.375 0.000 0.829 54 D CB -0.228 40.181 40.800 -0.652 0.000 0.961 54 D HN 0.471 nan 8.370 nan 0.000 0.460 55 I N 1.144 121.553 120.570 -0.268 0.000 2.226 55 I HA -0.242 3.927 4.170 -0.001 0.000 0.245 55 I C 2.489 178.587 176.117 -0.031 0.000 1.100 55 I CA 0.989 62.265 61.300 -0.040 0.000 1.374 55 I CB -0.214 37.856 38.000 0.117 0.000 1.057 55 I HN -0.082 nan 8.210 nan 0.000 0.413 56 A N -0.366 122.407 122.820 -0.078 0.000 1.933 56 A HA -0.225 4.095 4.320 -0.001 0.000 0.218 56 A C 2.269 179.791 177.584 -0.104 0.000 1.175 56 A CA 1.725 53.710 52.037 -0.087 0.000 0.628 56 A CB -1.072 17.865 19.000 -0.105 0.000 0.814 56 A HN 0.568 nan 8.150 nan 0.000 0.444 57 C N -0.179 119.013 119.300 -0.180 0.000 2.618 57 C HA 0.126 4.586 4.460 -0.001 0.000 0.264 57 C C 0.725 175.700 174.990 -0.023 0.000 1.334 57 C CA -0.074 58.862 59.018 -0.138 0.000 1.731 57 C CB -1.154 26.441 27.740 -0.242 0.000 1.852 57 C HN 0.566 nan 8.230 nan 0.000 0.566 58 D N 0.332 120.748 120.400 0.026 0.000 2.412 58 D HA 0.173 4.813 4.640 -0.001 0.000 0.224 58 D C 1.149 177.501 176.300 0.085 0.000 1.093 58 D CA -0.188 53.888 54.000 0.125 0.000 0.850 58 D CB 0.419 41.400 40.800 0.303 0.000 1.046 58 D HN 0.256 nan 8.370 nan 0.000 0.507 59 R N 2.188 122.723 120.500 0.059 0.000 2.285 59 R HA -0.033 4.307 4.340 -0.001 0.000 0.213 59 R C 0.883 177.197 176.300 0.023 0.000 1.068 59 R CA 0.606 56.724 56.100 0.030 0.000 1.004 59 R CB 0.365 30.678 30.300 0.021 0.000 0.873 59 R HN 0.478 nan 8.270 nan 0.000 0.467 60 E N 0.645 120.867 120.200 0.037 0.000 2.435 60 E HA 0.001 4.351 4.350 -0.001 0.000 0.195 60 E C -0.152 176.437 176.600 -0.020 0.000 1.029 60 E CA 0.200 56.604 56.400 0.005 0.000 0.865 60 E CB -0.007 29.695 29.700 0.003 0.000 0.833 60 E HN 0.256 nan 8.360 nan 0.000 0.510 61 N N 1.829 120.535 118.700 0.010 0.000 2.452 61 N HA 0.018 4.758 4.740 -0.001 0.000 0.266 61 N C 0.836 176.338 175.510 -0.014 0.000 1.175 61 N CA 0.284 53.332 53.050 -0.004 0.000 0.945 61 N CB 1.081 39.594 38.487 0.044 0.000 1.063 61 N HN 0.079 nan 8.380 nan 0.000 0.472 62 K N 0.529 120.912 120.400 -0.028 0.000 2.276 62 K HA 0.160 4.480 4.320 -0.001 0.000 0.198 62 K C 0.222 176.803 176.600 -0.033 0.000 1.052 62 K CA 0.367 56.638 56.287 -0.028 0.000 0.984 62 K CB 0.778 33.264 32.500 -0.025 0.000 0.836 62 K HN 0.287 nan 8.250 nan 0.000 0.490 63 V N 0.675 120.564 119.914 -0.041 0.000 3.098 63 V HA 0.300 4.420 4.120 -0.001 0.000 0.294 63 V C -1.958 174.094 176.094 -0.071 0.000 1.351 63 V CA -0.856 61.411 62.300 -0.055 0.000 0.999 63 V CB 2.299 34.087 31.823 -0.058 0.000 1.104 63 V HN -0.232 nan 8.190 nan 0.000 0.438 64 V N 6.741 126.613 119.914 -0.070 0.000 2.495 64 V HA 0.604 4.724 4.120 -0.001 0.000 0.298 64 V C -0.290 175.748 176.094 -0.093 0.000 1.031 64 V CA -0.465 61.798 62.300 -0.061 0.000 0.871 64 V CB 1.772 33.587 31.823 -0.012 0.000 0.988 64 V HN 0.710 nan 8.190 nan 0.000 0.432 65 I N 5.478 125.970 120.570 -0.130 0.000 2.378 65 I HA 0.455 4.625 4.170 -0.001 0.000 0.291 65 I C -0.659 175.449 176.117 -0.014 0.000 0.992 65 I CA -0.404 60.818 61.300 -0.129 0.000 1.154 65 I CB 1.558 39.375 38.000 -0.305 0.000 1.315 65 I HN 0.315 nan 8.210 nan 0.000 0.448 66 L N 5.917 127.177 121.223 0.062 0.000 2.296 66 L HA 0.633 4.972 4.340 -0.001 0.000 0.286 66 L C 0.003 177.016 176.870 0.239 0.000 1.023 66 L CA -0.113 54.830 54.840 0.171 0.000 0.812 66 L CB 1.766 43.967 42.059 0.236 0.000 1.223 66 L HN 0.597 nan 8.230 nan 0.000 0.421 67 T N 1.346 116.033 114.554 0.222 0.000 2.787 67 T HA 0.719 5.069 4.350 -0.001 0.000 0.297 67 T C -0.293 174.405 174.700 -0.003 0.000 1.221 67 T CA -0.101 62.144 62.100 0.242 0.000 1.006 67 T CB 1.970 70.935 68.868 0.161 0.000 1.328 67 T HN 0.698 nan 8.240 nan 0.000 0.509 68 G N -0.083 108.681 108.800 -0.060 0.000 2.938 68 G HA2 0.674 4.634 3.960 -0.001 0.000 0.258 68 G HA3 0.674 4.634 3.960 -0.001 0.000 0.258 68 G C -0.859 174.032 174.900 -0.015 0.000 1.356 68 G CA -0.360 44.609 45.100 -0.218 0.000 1.052 68 G HN 0.789 nan 8.290 nan 0.000 0.550 69 T N -2.192 112.358 114.554 -0.006 0.000 2.900 69 T HA 0.631 4.981 4.350 -0.001 0.000 0.303 69 T C 0.327 175.050 174.700 0.038 0.000 1.142 69 T CA 1.403 63.524 62.100 0.035 0.000 1.007 69 T CB 0.917 69.808 68.868 0.040 0.000 1.156 69 T HN 2.390 nan 8.240 nan 0.000 0.490 70 G N 4.047 112.872 108.800 0.041 0.000 2.642 70 G HA2 -0.142 3.817 3.960 -0.001 0.000 0.231 70 G HA3 -0.142 3.817 3.960 -0.001 0.000 0.231 70 G C -1.898 173.029 174.900 0.044 0.000 1.338 70 G CA -0.023 45.101 45.100 0.039 0.000 0.883 70 G HN 0.667 nan 8.290 nan 0.000 0.570 71 P HA 0.170 nan 4.420 nan 0.000 0.225 71 P C 0.757 178.085 177.300 0.047 0.000 1.156 71 P CA 1.317 64.441 63.100 0.040 0.000 0.787 71 P CB 0.165 31.884 31.700 0.032 0.000 0.802 72 S N -1.149 114.584 115.700 0.055 0.000 2.532 72 S HA 0.356 4.826 4.470 -0.001 0.000 0.301 72 S C 0.212 174.878 174.600 0.110 0.000 1.083 72 S CA -0.582 57.662 58.200 0.074 0.000 1.025 72 S CB 1.211 64.448 63.200 0.062 0.000 1.056 72 S HN -0.067 nan 8.310 nan 0.000 0.494 73 F N 1.681 121.630 119.950 -0.002 0.000 2.074 73 F HA 0.185 4.712 4.527 -0.001 0.000 0.293 73 F C 0.951 176.780 175.800 0.048 0.000 1.116 73 F CA 0.804 58.817 58.000 0.022 0.000 1.212 73 F CB 0.293 39.287 39.000 -0.009 0.000 0.998 73 F HN 0.568 nan 8.300 nan 0.000 0.471 74 C N 2.563 122.033 119.300 0.283 0.000 3.080 74 C HA 0.290 4.749 4.460 -0.001 0.000 0.388 74 C C -0.525 174.539 174.990 0.123 0.000 1.079 74 C CA -0.401 58.721 59.018 0.173 0.000 1.289 74 C CB -0.484 27.382 27.740 0.211 0.000 1.702 74 C HN 0.620 nan 8.230 nan 0.000 0.516 75 N N 3.006 121.759 118.700 0.087 0.000 2.377 75 N HA 0.240 4.979 4.740 -0.001 0.000 0.259 75 N C -0.451 175.092 175.510 0.055 0.000 1.332 75 N CA -0.009 53.073 53.050 0.053 0.000 0.877 75 N CB 0.485 38.993 38.487 0.034 0.000 1.299 75 N HN 0.845 nan 8.380 nan 0.000 0.501 76 E N 0.581 120.828 120.200 0.078 0.000 2.314 76 E HA 0.488 4.838 4.350 -0.001 0.000 0.272 76 E C -1.514 175.154 176.600 0.115 0.000 0.884 76 E CA -0.728 55.721 56.400 0.081 0.000 0.753 76 E CB 2.855 32.599 29.700 0.074 0.000 1.213 76 E HN 0.239 nan 8.360 nan 0.000 0.432 77 I N 1.496 122.122 120.570 0.092 0.000 2.730 77 I HA 0.314 4.483 4.170 -0.001 0.000 0.298 77 I C -1.596 174.562 176.117 0.068 0.000 1.089 77 I CA -0.597 60.755 61.300 0.087 0.000 1.041 77 I CB 1.901 39.858 38.000 -0.071 0.000 1.235 77 I HN 0.402 nan 8.210 nan 0.000 0.423 78 D N 5.617 126.054 120.400 0.062 0.000 2.477 78 D HA 0.222 4.862 4.640 -0.001 0.000 0.239 78 D C 0.465 176.850 176.300 0.140 0.000 1.102 78 D CA -0.224 53.821 54.000 0.075 0.000 0.901 78 D CB 0.377 41.179 40.800 0.003 0.000 1.026 78 D HN 0.382 nan 8.370 nan 0.000 0.515 79 F N 0.962 121.034 119.950 0.203 0.000 2.250 79 F HA -0.162 4.364 4.527 -0.001 0.000 0.301 79 F C 2.706 178.629 175.800 0.206 0.000 1.077 79 F CA 1.656 59.810 58.000 0.257 0.000 1.348 79 F CB -0.339 38.743 39.000 0.136 0.000 1.040 79 F HN 0.417 nan 8.300 nan 0.000 0.509 80 T N -3.221 111.492 114.554 0.265 0.000 3.035 80 T HA -0.118 4.232 4.350 -0.001 0.000 0.268 80 T C 2.012 176.733 174.700 0.035 0.000 1.109 80 T CA 0.964 63.145 62.100 0.135 0.000 1.119 80 T CB -0.710 68.205 68.868 0.078 0.000 0.900 80 T HN 0.287 nan 8.240 nan 0.000 0.503 81 S N -0.103 115.562 115.700 -0.057 0.000 2.522 81 S HA 0.223 4.692 4.470 -0.001 0.000 0.227 81 S C 0.126 174.470 174.600 -0.428 0.000 0.986 81 S CA -0.584 57.446 58.200 -0.283 0.000 0.929 81 S CB -0.774 62.158 63.200 -0.446 0.000 0.769 81 S HN 0.507 nan 8.310 nan 0.000 0.529 82 F N 2.138 122.040 119.950 -0.079 0.000 2.458 82 F HA 0.507 5.034 4.527 -0.001 0.000 0.330 82 F C 0.244 175.979 175.800 -0.108 0.000 1.082 82 F CA -1.307 56.617 58.000 -0.127 0.000 0.995 82 F CB 0.913 39.832 39.000 -0.134 0.000 1.170 82 F HN -0.045 nan 8.300 nan 0.000 0.478 83 N N 3.944 122.656 118.700 0.021 0.000 2.485 83 N HA 0.322 5.061 4.740 -0.001 0.000 0.243 83 N C -0.173 175.227 175.510 -0.184 0.000 0.987 83 N CA -0.149 52.871 53.050 -0.051 0.000 0.940 83 N CB 1.364 39.813 38.487 -0.063 0.000 1.122 83 N HN 0.616 nan 8.380 nan 0.000 0.509 84 L N 0.262 121.423 121.223 -0.104 0.000 3.014 84 L HA 0.337 4.676 4.340 -0.001 0.000 0.263 84 L C 1.727 178.753 176.870 0.259 0.000 1.207 84 L CA -0.098 54.689 54.840 -0.089 0.000 1.017 84 L CB 0.603 42.718 42.059 0.094 0.000 1.360 84 L HN 0.499 nan 8.230 nan 0.000 0.560 85 G N 0.065 108.936 108.800 0.119 0.000 2.595 85 G HA2 0.023 3.982 3.960 -0.001 0.000 0.213 85 G HA3 0.023 3.982 3.960 -0.001 0.000 0.213 85 G C 0.693 175.664 174.900 0.119 0.000 1.141 85 G CA 0.874 46.048 45.100 0.124 0.000 0.806 85 G HN 0.341 nan 8.290 nan 0.000 0.530 86 T N -3.649 110.954 114.554 0.083 0.000 2.901 86 T HA 0.571 4.920 4.350 -0.001 0.000 0.293 86 T C -2.389 172.351 174.700 0.066 0.000 1.084 86 T CA -1.558 60.526 62.100 -0.026 0.000 1.008 86 T CB 2.663 71.324 68.868 -0.345 0.000 1.170 86 T HN -0.201 nan 8.240 nan 0.000 0.509 87 P HA -0.144 nan 4.420 nan 0.000 0.215 87 P C 1.620 179.008 177.300 0.147 0.000 1.153 87 P CA 1.396 64.572 63.100 0.127 0.000 0.853 87 P CB -0.230 31.530 31.700 0.100 0.000 0.788 88 H N -1.311 117.838 119.070 0.132 0.000 2.423 88 H HA -0.037 4.519 4.556 -0.001 0.000 0.297 88 H C 1.090 176.479 175.328 0.101 0.000 1.075 88 H CA 1.120 57.227 56.048 0.100 0.000 1.342 88 H CB -1.068 28.730 29.762 0.059 0.000 1.395 88 H HN 0.116 nan 8.280 nan 0.000 0.530 89 D N 0.922 121.236 120.400 -0.143 0.000 2.117 89 D HA -0.138 4.502 4.640 -0.001 0.000 0.198 89 D C 1.909 178.189 176.300 -0.033 0.000 0.982 89 D CA 0.806 54.761 54.000 -0.075 0.000 0.828 89 D CB -0.588 40.109 40.800 -0.172 0.000 0.967 89 D HN 0.453 nan 8.370 nan 0.000 0.464 90 W N 1.390 122.689 121.300 -0.002 0.000 2.374 90 W HA -0.146 4.513 4.660 -0.001 0.000 0.288 90 W C 2.095 178.664 176.519 0.083 0.000 1.218 90 W CA 0.888 58.259 57.345 0.044 0.000 1.245 90 W CB -0.198 29.278 29.460 0.027 0.000 1.126 90 W HN -0.000 nan 8.180 nan 0.000 0.545 91 D N 0.116 120.690 120.400 0.291 0.000 2.144 91 D HA -0.189 4.451 4.640 -0.001 0.000 0.199 91 D C 1.709 178.148 176.300 0.231 0.000 0.984 91 D CA 1.530 55.680 54.000 0.249 0.000 0.834 91 D CB -0.056 40.861 40.800 0.194 0.000 0.955 91 D HN 0.182 nan 8.370 nan 0.000 0.465 92 E N -0.393 119.905 120.200 0.163 0.000 2.110 92 E HA -0.148 4.202 4.350 -0.001 0.000 0.193 92 E C 2.273 178.986 176.600 0.188 0.000 0.988 92 E CA 0.724 57.213 56.400 0.147 0.000 0.804 92 E CB -0.013 29.735 29.700 0.080 0.000 0.745 92 E HN 0.438 nan 8.360 nan 0.000 0.458 93 I N 0.753 121.397 120.570 0.123 0.000 2.286 93 I HA -0.241 3.929 4.170 -0.001 0.000 0.245 93 I C 2.277 178.554 176.117 0.267 0.000 1.104 93 I CA 0.836 62.197 61.300 0.100 0.000 1.397 93 I CB -0.112 37.796 38.000 -0.154 0.000 1.072 93 I HN 0.088 nan 8.210 nan 0.000 0.417 94 I N 0.044 120.808 120.570 0.324 0.000 2.127 94 I HA -0.345 3.825 4.170 -0.001 0.000 0.241 94 I C 2.499 178.782 176.117 0.278 0.000 1.075 94 I CA 1.730 63.221 61.300 0.318 0.000 1.334 94 I CB -0.400 37.782 38.000 0.304 0.000 1.040 94 I HN 0.143 nan 8.210 nan 0.000 0.405 95 F N 1.805 121.846 119.950 0.153 0.000 2.102 95 F HA -0.232 4.295 4.527 -0.000 0.000 0.298 95 F C 2.558 178.420 175.800 0.103 0.000 1.105 95 F CA 1.671 59.737 58.000 0.110 0.000 1.239 95 F CB -0.052 39.002 39.000 0.090 0.000 0.991 95 F HN -0.007 nan 8.300 nan 0.000 0.474 96 E N 0.077 120.486 120.200 0.347 0.000 2.208 96 E HA -0.053 4.296 4.350 -0.001 0.000 0.193 96 E C 2.463 179.182 176.600 0.199 0.000 0.988 96 E CA 0.933 57.485 56.400 0.253 0.000 0.828 96 E CB -1.015 28.903 29.700 0.363 0.000 0.763 96 E HN 0.529 nan 8.360 nan 0.000 0.478 97 G N 1.103 110.093 108.800 0.317 0.000 2.408 97 G HA2 -0.284 3.676 3.960 -0.001 0.000 0.217 97 G HA3 -0.284 3.676 3.960 -0.001 0.000 0.217 97 G C 1.549 176.514 174.900 0.108 0.000 1.150 97 G CA 0.485 45.751 45.100 0.276 0.000 0.776 97 G HN 0.255 nan 8.290 nan 0.000 0.542 98 Q N -0.136 119.689 119.800 0.042 0.000 2.050 98 Q HA -0.042 4.298 4.340 -0.001 0.000 0.202 98 Q C 2.806 178.742 176.000 -0.107 0.000 0.980 98 Q CA 1.125 56.897 55.803 -0.053 0.000 0.840 98 Q CB -0.165 28.492 28.738 -0.134 0.000 0.898 98 Q HN 0.359 nan 8.270 nan 0.000 0.424 99 R N 0.147 120.543 120.500 -0.173 0.000 2.096 99 R HA -0.151 4.188 4.340 -0.001 0.000 0.235 99 R C 2.320 178.576 176.300 -0.073 0.000 1.127 99 R CA 0.976 56.971 56.100 -0.175 0.000 0.968 99 R CB -0.387 29.762 30.300 -0.252 0.000 0.861 99 R HN 0.188 nan 8.270 nan 0.000 0.440 100 L N 0.992 122.185 121.223 -0.049 0.000 1.989 100 L HA -0.168 4.172 4.340 -0.001 0.000 0.211 100 L C 1.863 178.803 176.870 0.118 0.000 1.071 100 L CA 1.813 56.666 54.840 0.022 0.000 0.749 100 L CB -0.319 41.682 42.059 -0.097 0.000 0.890 100 L HN 0.129 nan 8.230 nan 0.000 0.431 101 L N -0.907 120.338 121.223 0.037 0.000 2.162 101 L HA -0.050 4.289 4.340 -0.001 0.000 0.205 101 L C 2.245 179.083 176.870 -0.053 0.000 1.086 101 L CA 0.566 55.402 54.840 -0.007 0.000 0.778 101 L CB -0.730 41.316 42.059 -0.022 0.000 0.928 101 L HN 0.315 nan 8.230 nan 0.000 0.446 102 N N 0.537 119.206 118.700 -0.051 0.000 2.188 102 N HA -0.142 4.597 4.740 -0.001 0.000 0.184 102 N C 1.567 177.049 175.510 -0.047 0.000 1.018 102 N CA 1.082 54.094 53.050 -0.064 0.000 0.858 102 N CB -0.395 38.047 38.487 -0.074 0.000 0.989 102 N HN 0.300 nan 8.380 nan 0.000 0.426 103 N N 1.102 119.798 118.700 -0.006 0.000 2.188 103 N HA -0.094 4.646 4.740 -0.001 0.000 0.184 103 N C 1.773 177.267 175.510 -0.026 0.000 1.018 103 N CA 0.308 53.384 53.050 0.043 0.000 0.858 103 N CB -0.536 38.033 38.487 0.135 0.000 0.989 103 N HN 0.168 nan 8.380 nan 0.000 0.426 104 L N 1.021 122.166 121.223 -0.129 0.000 2.012 104 L HA -0.022 4.317 4.340 -0.001 0.000 0.210 104 L C 1.817 178.511 176.870 -0.294 0.000 1.073 104 L CA 1.426 55.980 54.840 -0.475 0.000 0.748 104 L CB -0.633 41.043 42.059 -0.638 0.000 0.891 104 L HN 0.128 nan 8.230 nan 0.000 0.431 105 L N -1.170 119.939 121.223 -0.190 0.000 2.362 105 L HA -0.101 4.239 4.340 -0.001 0.000 0.219 105 L C 2.143 178.948 176.870 -0.109 0.000 1.134 105 L CA 0.769 55.520 54.840 -0.148 0.000 0.807 105 L CB -0.414 41.567 42.059 -0.130 0.000 0.927 105 L HN 0.206 nan 8.230 nan 0.000 0.447 106 S N -0.391 115.256 115.700 -0.089 0.000 2.561 106 S HA 0.151 4.620 4.470 -0.001 0.000 0.225 106 S C 0.924 175.487 174.600 -0.062 0.000 0.977 106 S CA 0.027 58.191 58.200 -0.059 0.000 0.926 106 S CB -0.163 63.019 63.200 -0.031 0.000 0.769 106 S HN 0.180 nan 8.310 nan 0.000 0.533 107 I N 2.418 122.935 120.570 -0.089 0.000 2.587 107 I HA 0.011 4.181 4.170 -0.001 0.000 0.284 107 I C 0.704 176.786 176.117 -0.057 0.000 1.134 107 I CA 0.468 61.721 61.300 -0.077 0.000 1.410 107 I CB 0.519 38.454 38.000 -0.108 0.000 1.392 107 I HN 0.127 nan 8.210 nan 0.000 0.545 108 E N 6.171 126.353 120.200 -0.029 0.000 2.511 108 E HA 0.180 4.529 4.350 -0.001 0.000 0.214 108 E C -0.740 175.858 176.600 -0.003 0.000 1.062 108 E CA -0.188 56.211 56.400 -0.002 0.000 1.213 108 E CB 0.533 30.253 29.700 0.033 0.000 1.214 108 E HN 0.517 nan 8.360 nan 0.000 0.441 109 V N -3.089 116.811 119.914 -0.023 0.000 3.040 109 V HA 0.617 4.737 4.120 -0.001 0.000 0.312 109 V C -2.939 173.132 176.094 -0.039 0.000 1.115 109 V CA -3.298 58.986 62.300 -0.027 0.000 0.998 109 V CB 1.876 33.683 31.823 -0.028 0.000 1.042 109 V HN -0.115 nan 8.190 nan 0.000 0.433 110 P HA 0.254 nan 4.420 nan 0.000 0.266 110 P C -0.732 176.534 177.300 -0.058 0.000 1.195 110 P CA 0.157 63.229 63.100 -0.046 0.000 0.768 110 P CB 0.677 32.354 31.700 -0.039 0.000 0.838 111 V N 5.229 125.103 119.914 -0.067 0.000 2.448 111 V HA 0.392 4.511 4.120 -0.001 0.000 0.295 111 V C 0.298 176.354 176.094 -0.063 0.000 1.025 111 V CA -0.411 61.845 62.300 -0.072 0.000 0.859 111 V CB 1.305 33.068 31.823 -0.100 0.000 0.988 111 V HN 0.369 nan 8.190 nan 0.000 0.431 112 I N 3.982 124.517 120.570 -0.058 0.000 2.378 112 I HA 0.700 4.869 4.170 -0.001 0.000 0.291 112 I C 0.440 176.545 176.117 -0.021 0.000 0.992 112 I CA -0.471 60.800 61.300 -0.048 0.000 1.154 112 I CB 1.821 39.780 38.000 -0.067 0.000 1.315 112 I HN 0.678 nan 8.210 nan 0.000 0.448 113 A N 5.105 127.923 122.820 -0.003 0.000 2.306 113 A HA 0.846 5.166 4.320 -0.001 0.000 0.314 113 A C -0.134 177.482 177.584 0.053 0.000 1.164 113 A CA -0.475 51.586 52.037 0.039 0.000 0.822 113 A CB 0.933 19.942 19.000 0.015 0.000 1.130 113 A HN 0.810 nan 8.150 nan 0.000 0.496 114 A N 2.622 125.506 122.820 0.107 0.000 2.586 114 A HA 0.555 4.874 4.320 -0.001 0.000 0.320 114 A C -0.633 177.059 177.584 0.179 0.000 1.281 114 A CA -0.357 51.748 52.037 0.114 0.000 0.775 114 A CB 0.321 19.378 19.000 0.094 0.000 1.122 114 A HN 0.909 nan 8.150 nan 0.000 0.470 115 V N 4.695 124.679 119.914 0.118 0.000 2.356 115 V HA 0.068 4.187 4.120 -0.001 0.000 0.258 115 V C 1.185 177.346 176.094 0.111 0.000 1.065 115 V CA -0.195 62.152 62.300 0.079 0.000 0.935 115 V CB 0.113 31.882 31.823 -0.090 0.000 1.061 115 V HN 0.961 nan 8.190 nan 0.000 0.484 116 N N 3.927 122.753 118.700 0.210 0.000 2.463 116 N HA 0.118 4.857 4.740 -0.001 0.000 0.181 116 N C 0.546 176.110 175.510 0.089 0.000 1.078 116 N CA 0.863 53.997 53.050 0.139 0.000 0.902 116 N CB 1.256 39.832 38.487 0.149 0.000 0.970 116 N HN 0.673 nan 8.380 nan 0.000 0.451 117 G N -0.111 108.734 108.800 0.075 0.000 2.427 117 G HA2 0.308 4.268 3.960 -0.001 0.000 0.306 117 G HA3 0.308 4.268 3.960 -0.001 0.000 0.306 117 G C -3.297 171.578 174.900 -0.042 0.000 1.280 117 G CA -0.901 44.210 45.100 0.019 0.000 0.837 117 G HN -0.120 nan 8.290 nan 0.000 0.482 118 P HA 0.287 nan 4.420 nan 0.000 0.264 118 P C -0.441 176.829 177.300 -0.050 0.000 1.183 118 P CA 0.109 63.152 63.100 -0.095 0.000 0.763 118 P CB 1.238 32.915 31.700 -0.038 0.000 0.807 119 V N 3.899 123.723 119.914 -0.150 0.000 2.443 119 V HA 0.369 4.489 4.120 -0.001 0.000 0.293 119 V C 0.693 176.774 176.094 -0.022 0.000 1.021 119 V CA 0.131 62.406 62.300 -0.040 0.000 0.848 119 V CB 1.535 33.284 31.823 -0.123 0.000 0.998 119 V HN 0.731 nan 8.190 nan 0.000 0.424 120 T N 1.820 116.373 114.554 -0.001 0.000 3.003 120 T HA 0.385 4.734 4.350 -0.001 0.000 0.261 120 T C 0.338 174.996 174.700 -0.070 0.000 1.003 120 T CA -0.219 61.870 62.100 -0.019 0.000 0.917 120 T CB -0.072 68.783 68.868 -0.022 0.000 1.084 120 T HN 0.521 nan 8.240 nan 0.000 0.522 121 N N 1.595 120.218 118.700 -0.128 0.000 2.354 121 N HA 0.554 5.293 4.740 -0.001 0.000 0.287 121 N C 0.026 175.237 175.510 -0.498 0.000 1.016 121 N CA 0.143 52.965 53.050 -0.379 0.000 0.871 121 N CB 1.802 39.998 38.487 -0.486 0.000 1.299 121 N HN 0.403 nan 8.380 nan 0.000 0.482 122 A N 2.366 124.883 122.820 -0.505 0.000 2.640 122 A HA -0.134 4.185 4.320 -0.001 0.000 0.300 122 A C -1.164 176.419 177.584 -0.002 0.000 1.499 122 A CA 0.339 52.198 52.037 -0.297 0.000 0.759 122 A CB -1.229 17.366 19.000 -0.676 0.000 1.048 122 A HN 0.616 nan 8.150 nan 0.000 0.450 123 P HA -0.166 nan 4.420 nan 0.000 0.226 123 P C 1.348 178.853 177.300 0.342 0.000 1.153 123 P CA 1.236 64.536 63.100 0.333 0.000 0.777 123 P CB 0.053 32.095 31.700 0.570 0.000 0.794 124 E N 0.887 121.245 120.200 0.264 0.000 2.204 124 E HA -0.138 4.211 4.350 -0.001 0.000 0.194 124 E C 1.975 178.515 176.600 -0.100 0.000 0.989 124 E CA 0.758 57.105 56.400 -0.088 0.000 0.824 124 E CB -1.165 28.484 29.700 -0.085 0.000 0.756 124 E HN 0.289 nan 8.360 nan 0.000 0.477 125 I N 2.150 122.731 120.570 0.019 0.000 2.113 125 I HA -0.188 3.982 4.170 -0.001 0.000 0.238 125 I C -0.305 175.809 176.117 -0.005 0.000 1.070 125 I CA 1.636 62.964 61.300 0.047 0.000 1.332 125 I CB -1.526 36.598 38.000 0.207 0.000 1.044 125 I HN 0.137 nan 8.210 nan 0.000 0.402 126 P HA -0.132 nan 4.420 nan 0.000 0.216 126 P C 1.742 178.984 177.300 -0.096 0.000 1.150 126 P CA 1.617 64.678 63.100 -0.066 0.000 0.837 126 P CB -0.341 31.218 31.700 -0.235 0.000 0.786 127 V N -4.498 115.323 119.914 -0.154 0.000 3.217 127 V HA 0.009 4.129 4.120 -0.001 0.000 0.264 127 V C 2.115 178.046 176.094 -0.272 0.000 1.135 127 V CA 1.085 63.224 62.300 -0.268 0.000 1.142 127 V CB -1.500 30.031 31.823 -0.486 0.000 0.754 127 V HN -0.072 nan 8.190 nan 0.000 0.484 128 M N 1.063 120.522 119.600 -0.235 0.000 2.619 128 M HA 0.092 4.572 4.480 -0.001 0.000 0.251 128 M C 0.986 177.189 176.300 -0.161 0.000 1.106 128 M CA 0.241 55.416 55.300 -0.207 0.000 1.086 128 M CB -0.158 32.319 32.600 -0.205 0.000 1.465 128 M HN 0.406 nan 8.290 nan 0.000 0.506 129 S N 0.842 116.461 115.700 -0.136 0.000 2.584 129 S HA -0.007 4.463 4.470 -0.001 0.000 0.270 129 S C 0.786 175.329 174.600 -0.095 0.000 1.346 129 S CA -0.559 57.577 58.200 -0.107 0.000 1.018 129 S CB 0.607 63.761 63.200 -0.076 0.000 0.899 129 S HN 0.305 nan 8.310 nan 0.000 0.542 130 D N 0.317 120.669 120.400 -0.080 0.000 2.224 130 D HA 0.061 4.700 4.640 -0.001 0.000 0.205 130 D C 0.233 176.499 176.300 -0.056 0.000 0.965 130 D CA 1.189 55.150 54.000 -0.065 0.000 0.852 130 D CB 0.140 40.906 40.800 -0.056 0.000 0.947 130 D HN 0.363 nan 8.370 nan 0.000 0.494 131 I N 0.861 121.400 120.570 -0.052 0.000 2.499 131 I HA 0.159 4.328 4.170 -0.001 0.000 0.288 131 I C -0.964 175.131 176.117 -0.037 0.000 1.048 131 I CA -0.687 60.589 61.300 -0.041 0.000 1.062 131 I CB 3.115 41.096 38.000 -0.031 0.000 1.238 131 I HN -0.397 nan 8.210 nan 0.000 0.426 132 V N 7.253 127.147 119.914 -0.034 0.000 2.350 132 V HA 0.462 4.581 4.120 -0.001 0.000 0.285 132 V C -0.198 175.902 176.094 0.010 0.000 1.014 132 V CA -0.451 61.837 62.300 -0.021 0.000 0.831 132 V CB 1.524 33.315 31.823 -0.055 0.000 1.000 132 V HN 0.454 nan 8.190 nan 0.000 0.433 133 L N 4.309 125.552 121.223 0.033 0.000 2.317 133 L HA 0.941 5.280 4.340 -0.001 0.000 0.281 133 L C 0.175 177.096 176.870 0.085 0.000 1.024 133 L CA -0.509 54.362 54.840 0.052 0.000 0.810 133 L CB 1.827 43.913 42.059 0.044 0.000 1.240 133 L HN 0.683 nan 8.230 nan 0.000 0.427 134 A N 2.095 124.972 122.820 0.095 0.000 2.393 134 A HA 0.857 5.176 4.320 -0.001 0.000 0.306 134 A C -0.210 177.422 177.584 0.080 0.000 1.050 134 A CA -0.516 51.589 52.037 0.113 0.000 0.724 134 A CB 1.540 20.655 19.000 0.192 0.000 1.248 134 A HN 0.783 nan 8.150 nan 0.000 0.424 135 A N 0.931 123.790 122.820 0.065 0.000 2.448 135 A HA 0.395 4.715 4.320 -0.001 0.000 0.239 135 A C 0.998 178.609 177.584 0.044 0.000 1.080 135 A CA -0.016 52.053 52.037 0.053 0.000 0.779 135 A CB 0.044 19.074 19.000 0.049 0.000 1.026 135 A HN 0.858 nan 8.150 nan 0.000 0.499 136 E N 0.755 120.978 120.200 0.039 0.000 2.209 136 E HA -0.176 4.174 4.350 -0.001 0.000 0.196 136 E C 2.042 178.656 176.600 0.024 0.000 0.993 136 E CA 1.743 58.163 56.400 0.033 0.000 0.819 136 E CB -0.267 29.450 29.700 0.028 0.000 0.745 136 E HN 0.818 nan 8.360 nan 0.000 0.477 137 S N 0.030 115.740 115.700 0.018 0.000 2.558 137 S HA 0.251 4.720 4.470 -0.001 0.000 0.217 137 S C 0.978 175.564 174.600 -0.024 0.000 0.975 137 S CA 0.081 58.284 58.200 0.004 0.000 0.912 137 S CB 0.119 63.325 63.200 0.010 0.000 0.776 137 S HN 0.198 nan 8.310 nan 0.000 0.526 138 A N 2.133 124.929 122.820 -0.040 0.000 2.462 138 A HA 0.549 4.868 4.320 -0.001 0.000 0.243 138 A C 0.638 178.110 177.584 -0.188 0.000 1.076 138 A CA 0.169 52.115 52.037 -0.151 0.000 0.773 138 A CB 0.030 18.931 19.000 -0.164 0.000 1.010 138 A HN 0.693 nan 8.150 nan 0.000 0.493 139 T N -1.237 113.105 114.554 -0.352 0.000 2.883 139 T HA 0.753 5.102 4.350 -0.001 0.000 0.296 139 T C -0.858 173.531 174.700 -0.517 0.000 1.117 139 T CA -0.568 61.386 62.100 -0.243 0.000 1.006 139 T CB 1.108 69.927 68.868 -0.081 0.000 1.191 139 T HN 0.402 nan 8.240 nan 0.000 0.508 140 F N 0.551 120.529 119.950 0.046 0.000 2.539 140 F HA 0.706 5.233 4.527 -0.001 0.000 0.318 140 F C 0.043 175.910 175.800 0.112 0.000 1.135 140 F CA -0.647 57.404 58.000 0.085 0.000 0.915 140 F CB 2.506 41.565 39.000 0.099 0.000 1.176 140 F HN 0.774 nan 8.300 nan 0.000 0.440 141 Q N 1.669 121.584 119.800 0.192 0.000 2.353 141 Q HA 0.234 4.573 4.340 -0.001 0.000 0.275 141 Q C -1.961 173.978 176.000 -0.101 0.000 1.029 141 Q CA -0.787 54.990 55.803 -0.044 0.000 0.848 141 Q CB 2.472 31.157 28.738 -0.087 0.000 1.390 141 Q HN 0.628 nan 8.270 nan 0.000 0.401 142 D N 2.380 122.548 120.400 -0.387 0.000 2.558 142 D HA 0.249 4.888 4.640 -0.001 0.000 0.221 142 D C 0.928 177.169 176.300 -0.099 0.000 1.143 142 D CA 0.465 54.375 54.000 -0.149 0.000 1.010 142 D CB 0.367 41.070 40.800 -0.161 0.000 1.068 142 D HN 0.711 nan 8.370 nan 0.000 0.511 143 G N 3.219 111.971 108.800 -0.081 0.000 2.433 143 G HA2 -0.144 3.816 3.960 -0.001 0.000 0.216 143 G HA3 -0.144 3.816 3.960 -0.001 0.000 0.216 143 G C -0.772 174.108 174.900 -0.034 0.000 1.186 143 G CA 0.201 45.263 45.100 -0.063 0.000 0.779 143 G HN 0.476 nan 8.290 nan 0.000 0.543 144 P HA 0.183 nan 4.420 nan 0.000 0.262 144 P C -0.011 177.266 177.300 -0.038 0.000 1.304 144 P CA 0.498 63.583 63.100 -0.025 0.000 0.859 144 P CB 0.180 31.732 31.700 -0.247 0.000 1.310 145 H N -1.851 117.316 119.070 0.161 0.000 3.451 145 H HA 0.205 4.760 4.556 -0.001 0.000 0.250 145 H C 1.203 176.639 175.328 0.179 0.000 1.398 145 H CA -0.222 55.935 56.048 0.182 0.000 1.896 145 H CB -0.752 29.115 29.762 0.174 0.000 1.575 145 H HN -0.196 nan 8.280 nan 0.000 0.539 146 F N 1.886 121.919 119.950 0.139 0.000 2.216 146 F HA -0.036 4.491 4.527 -0.001 0.000 0.300 146 F C -1.004 174.794 175.800 -0.003 0.000 1.085 146 F CA 0.384 58.406 58.000 0.037 0.000 1.326 146 F CB -0.879 38.112 39.000 -0.014 0.000 1.027 146 F HN 0.189 nan 8.300 nan 0.000 0.497 147 P HA -0.111 nan 4.420 nan 0.000 0.219 147 P C 1.186 178.430 177.300 -0.094 0.000 1.146 147 P CA 1.598 64.656 63.100 -0.069 0.000 0.808 147 P CB -0.040 31.642 31.700 -0.031 0.000 0.779 148 S N -1.676 113.994 115.700 -0.050 0.000 2.597 148 S HA 0.357 4.826 4.470 -0.001 0.000 0.224 148 S C 1.325 175.850 174.600 -0.126 0.000 0.955 148 S CA 0.346 58.492 58.200 -0.089 0.000 0.933 148 S CB -0.495 62.668 63.200 -0.062 0.000 0.788 148 S HN 0.322 nan 8.310 nan 0.000 0.488 149 G N 1.848 110.536 108.800 -0.187 0.000 2.176 149 G HA2 -0.249 3.711 3.960 -0.001 0.000 0.252 149 G HA3 -0.249 3.711 3.960 -0.001 0.000 0.252 149 G C -0.105 174.765 174.900 -0.049 0.000 1.024 149 G CA -0.029 44.943 45.100 -0.214 0.000 0.755 149 G HN 0.527 nan 8.290 nan 0.000 0.507 150 I N 0.181 120.798 120.570 0.079 0.000 2.474 150 I HA 0.354 4.524 4.170 -0.001 0.000 0.294 150 I C 0.829 177.121 176.117 0.292 0.000 1.005 150 I CA -1.376 60.040 61.300 0.194 0.000 1.113 150 I CB 2.111 40.276 38.000 0.275 0.000 1.289 150 I HN -0.109 nan 8.210 nan 0.000 0.436 151 V N 7.805 127.842 119.914 0.206 0.000 2.599 151 V HA 0.049 4.169 4.120 -0.001 0.000 0.300 151 V C -1.668 174.453 176.094 0.045 0.000 1.034 151 V CA -0.817 61.565 62.300 0.137 0.000 1.115 151 V CB 0.188 32.029 31.823 0.031 0.000 0.934 151 V HN 0.619 nan 8.190 nan 0.000 0.485 152 P HA 0.118 nan 4.420 nan 0.000 0.232 152 P C 0.766 177.962 177.300 -0.173 0.000 1.738 152 P CA 0.228 63.157 63.100 -0.286 0.000 0.948 152 P CB 0.034 31.698 31.700 -0.059 0.000 1.943 153 G N 1.283 109.989 108.800 -0.157 0.000 3.337 153 G HA2 -0.035 3.925 3.960 -0.001 0.000 0.246 153 G HA3 -0.035 3.925 3.960 -0.001 0.000 0.246 153 G C 0.582 175.581 174.900 0.166 0.000 1.131 153 G CA -0.169 44.859 45.100 -0.120 0.000 0.773 153 G HN 0.314 nan 8.290 nan 0.000 0.544 154 D N -0.939 119.578 120.400 0.195 0.000 2.388 154 D HA 0.260 4.899 4.640 -0.001 0.000 0.221 154 D C 1.502 177.933 176.300 0.217 0.000 1.133 154 D CA 0.200 54.353 54.000 0.255 0.000 0.831 154 D CB -0.058 40.932 40.800 0.317 0.000 0.962 154 D HN 0.345 nan 8.370 nan 0.000 0.502 155 G N -0.186 108.723 108.800 0.182 0.000 2.316 155 G HA2 -0.254 3.706 3.960 -0.001 0.000 0.203 155 G HA3 -0.254 3.706 3.960 -0.001 0.000 0.203 155 G C 1.340 176.189 174.900 -0.085 0.000 0.999 155 G CA 0.217 45.257 45.100 -0.100 0.000 0.649 155 G HN 0.637 nan 8.290 nan 0.000 0.489 156 A N 1.292 124.191 122.820 0.131 0.000 1.917 156 A HA -0.111 4.209 4.320 -0.001 0.000 0.219 156 A C 2.024 179.777 177.584 0.281 0.000 1.182 156 A CA 2.520 54.742 52.037 0.309 0.000 0.633 156 A CB -1.037 18.172 19.000 0.350 0.000 0.819 156 A HN 1.314 nan 8.150 nan 0.000 0.448 157 H N -1.170 117.961 119.070 0.101 0.000 2.456 157 H HA -0.010 4.545 4.556 -0.001 0.000 0.296 157 H C 1.761 177.119 175.328 0.049 0.000 1.079 157 H CA 1.656 57.746 56.048 0.069 0.000 1.322 157 H CB -0.819 28.944 29.762 0.002 0.000 1.388 157 H HN 0.282 nan 8.280 nan 0.000 0.538 158 V N 0.958 120.593 119.914 -0.465 0.000 2.341 158 V HA -0.138 3.981 4.120 -0.001 0.000 0.240 158 V C 3.000 178.977 176.094 -0.195 0.000 1.035 158 V CA 1.058 63.148 62.300 -0.350 0.000 1.033 158 V CB -0.386 31.154 31.823 -0.471 0.000 0.678 158 V HN 0.231 nan 8.190 nan 0.000 0.464 159 V N -1.094 118.671 119.914 -0.249 0.000 2.307 159 V HA -0.234 3.886 4.120 -0.001 0.000 0.245 159 V C 2.145 178.052 176.094 -0.311 0.000 1.045 159 V CA 2.069 64.164 62.300 -0.342 0.000 1.024 159 V CB -0.760 30.737 31.823 -0.543 0.000 0.651 159 V HN 0.618 nan 8.190 nan 0.000 0.449 160 W N -0.078 121.216 121.300 -0.010 0.000 2.379 160 W HA -0.043 4.617 4.660 -0.001 0.000 0.307 160 W C -0.006 176.496 176.519 -0.027 0.000 1.200 160 W CA 1.158 58.480 57.345 -0.039 0.000 1.297 160 W CB -1.995 27.489 29.460 0.040 0.000 1.140 160 W HN 0.314 nan 8.180 nan 0.000 0.507 161 P HA -0.212 nan 4.420 nan 0.000 0.218 161 P C 1.026 178.359 177.300 0.056 0.000 1.149 161 P CA 1.891 65.056 63.100 0.107 0.000 0.817 161 P CB -0.102 31.656 31.700 0.098 0.000 0.785 162 H N -0.181 118.849 119.070 -0.067 0.000 2.357 162 H HA -0.085 4.470 4.556 -0.001 0.000 0.301 162 H C 1.543 176.800 175.328 -0.119 0.000 1.082 162 H CA 1.838 57.824 56.048 -0.103 0.000 1.342 162 H CB -0.512 29.165 29.762 -0.143 0.000 1.389 162 H HN -0.065 nan 8.280 nan 0.000 0.511 163 V N -1.485 118.378 119.914 -0.085 0.000 2.599 163 V HA 0.003 4.123 4.120 -0.001 0.000 0.245 163 V C 2.037 178.062 176.094 -0.116 0.000 1.046 163 V CA 1.328 63.532 62.300 -0.160 0.000 1.065 163 V CB -0.478 31.205 31.823 -0.234 0.000 0.703 163 V HN 0.352 nan 8.190 nan 0.000 0.464 164 L N 1.144 122.342 121.223 -0.042 0.000 2.477 164 L HA 0.601 4.940 4.340 -0.001 0.000 0.220 164 L C 1.235 178.045 176.870 -0.100 0.000 1.106 164 L CA 0.698 55.514 54.840 -0.039 0.000 0.851 164 L CB -0.552 41.529 42.059 0.037 0.000 0.994 164 L HN 0.699 nan 8.230 nan 0.000 0.462 165 G N -0.269 108.483 108.800 -0.080 0.000 2.619 165 G HA2 -0.240 3.719 3.960 -0.001 0.000 0.686 165 G HA3 -0.240 3.719 3.960 -0.001 0.000 0.686 165 G C 0.376 175.255 174.900 -0.035 0.000 1.256 165 G CA -0.127 44.923 45.100 -0.083 0.000 0.826 165 G HN -0.017 nan 8.290 nan 0.000 0.619 166 S N -0.143 115.537 115.700 -0.032 0.000 2.353 166 S HA -0.170 4.300 4.470 -0.001 0.000 0.222 166 S C 2.127 176.734 174.600 0.012 0.000 1.035 166 S CA 2.545 60.743 58.200 -0.003 0.000 1.025 166 S CB -0.304 62.887 63.200 -0.014 0.000 0.902 166 S HN 0.676 nan 8.310 nan 0.000 0.440 167 N N 0.646 119.337 118.700 -0.016 0.000 2.290 167 N HA 0.158 4.897 4.740 -0.001 0.000 0.179 167 N C 1.914 177.438 175.510 0.023 0.000 1.016 167 N CA 0.747 53.795 53.050 -0.004 0.000 0.871 167 N CB -0.338 38.122 38.487 -0.045 0.000 0.987 167 N HN 0.400 nan 8.380 nan 0.000 0.431 168 R N 0.053 120.530 120.500 -0.038 0.000 2.092 168 R HA 0.026 4.366 4.340 -0.001 0.000 0.231 168 R C 2.153 178.554 176.300 0.169 0.000 1.119 168 R CA 1.278 57.373 56.100 -0.008 0.000 0.970 168 R CB -0.515 29.625 30.300 -0.265 0.000 0.864 168 R HN 0.238 nan 8.270 nan 0.000 0.440 169 G N 0.882 109.762 108.800 0.134 0.000 2.421 169 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.216 169 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.216 169 G C 1.408 176.467 174.900 0.265 0.000 1.171 169 G CA 0.388 45.623 45.100 0.226 0.000 0.775 169 G HN 0.229 nan 8.290 nan 0.000 0.543 170 R N -1.075 119.532 120.500 0.178 0.000 2.075 170 R HA -0.035 4.305 4.340 -0.001 0.000 0.232 170 R C 2.336 178.721 176.300 0.141 0.000 1.126 170 R CA 1.222 57.398 56.100 0.127 0.000 0.963 170 R CB -0.589 29.755 30.300 0.073 0.000 0.858 170 R HN 0.504 nan 8.270 nan 0.000 0.435 171 Y N 0.763 121.101 120.300 0.062 0.000 2.165 171 Y HA -0.297 4.252 4.550 -0.001 0.000 0.286 171 Y C 2.071 178.026 175.900 0.092 0.000 1.155 171 Y CA 1.636 59.772 58.100 0.060 0.000 1.164 171 Y CB -0.383 38.116 38.460 0.065 0.000 0.978 171 Y HN 0.019 nan 8.280 nan 0.000 0.513 172 F N 0.417 120.422 119.950 0.091 0.000 2.126 172 F HA -0.263 4.264 4.527 -0.000 0.000 0.299 172 F C 1.723 177.425 175.800 -0.164 0.000 1.096 172 F CA 1.927 59.895 58.000 -0.054 0.000 1.255 172 F CB -0.490 38.489 39.000 -0.036 0.000 0.997 172 F HN 0.061 nan 8.300 nan 0.000 0.479 173 L N -0.375 120.813 121.223 -0.058 0.000 2.240 173 L HA -0.107 4.232 4.340 -0.001 0.000 0.211 173 L C 2.033 178.773 176.870 -0.216 0.000 1.106 173 L CA 0.666 55.410 54.840 -0.161 0.000 0.793 173 L CB -0.412 41.656 42.059 0.016 0.000 0.927 173 L HN 0.233 nan 8.230 nan 0.000 0.446 174 L N -1.066 120.016 121.223 -0.234 0.000 2.513 174 L HA 0.035 4.375 4.340 -0.001 0.000 0.222 174 L C 1.906 178.718 176.870 -0.097 0.000 1.096 174 L CA 0.785 55.470 54.840 -0.259 0.000 0.857 174 L CB -0.132 41.766 42.059 -0.269 0.000 1.026 174 L HN 0.304 nan 8.230 nan 0.000 0.469 175 T N -4.811 109.581 114.554 -0.269 0.000 3.084 175 T HA 0.298 4.648 4.350 -0.001 0.000 0.270 175 T C 1.298 175.852 174.700 -0.244 0.000 1.008 175 T CA 0.363 62.288 62.100 -0.292 0.000 0.900 175 T CB 0.858 69.352 68.868 -0.623 0.000 1.084 175 T HN 0.289 nan 8.240 nan 0.000 0.538 176 G N 1.731 110.383 108.800 -0.246 0.000 2.143 176 G HA2 -0.305 3.655 3.960 -0.001 0.000 0.248 176 G HA3 -0.305 3.655 3.960 -0.001 0.000 0.248 176 G C -0.128 174.610 174.900 -0.270 0.000 0.991 176 G CA 0.252 45.215 45.100 -0.229 0.000 0.689 176 G HN 0.919 nan 8.290 nan 0.000 0.522 177 Q N 0.284 119.876 119.800 -0.347 0.000 2.315 177 Q HA 0.312 4.652 4.340 -0.001 0.000 0.289 177 Q C 0.150 176.063 176.000 -0.144 0.000 1.044 177 Q CA 0.374 56.071 55.803 -0.177 0.000 0.920 177 Q CB 0.325 29.060 28.738 -0.006 0.000 1.214 177 Q HN 0.548 nan 8.270 nan 0.000 0.392 178 E N 4.831 125.028 120.200 -0.006 0.000 2.145 178 E HA 0.281 4.630 4.350 -0.001 0.000 0.270 178 E C -1.218 175.451 176.600 0.115 0.000 0.906 178 E CA -0.516 55.915 56.400 0.051 0.000 0.761 178 E CB 0.779 30.488 29.700 0.015 0.000 1.116 178 E HN 0.613 nan 8.360 nan 0.000 0.408 179 L N 4.824 126.163 121.223 0.194 0.000 2.276 179 L HA 0.250 4.589 4.340 -0.001 0.000 0.286 179 L C 0.315 177.269 176.870 0.140 0.000 1.061 179 L CA -0.938 53.971 54.840 0.115 0.000 0.807 179 L CB 0.609 42.721 42.059 0.088 0.000 1.177 179 L HN 0.646 nan 8.230 nan 0.000 0.429 180 D N 2.510 122.945 120.400 0.059 0.000 2.414 180 D HA 0.193 4.832 4.640 -0.001 0.000 0.251 180 D C 0.968 177.327 176.300 0.098 0.000 1.252 180 D CA -0.214 53.824 54.000 0.063 0.000 0.999 180 D CB 0.958 41.773 40.800 0.025 0.000 1.093 180 D HN 0.456 nan 8.370 nan 0.000 0.515 181 A N -0.128 122.748 122.820 0.094 0.000 1.902 181 A HA -0.177 4.143 4.320 -0.001 0.000 0.217 181 A C 2.099 179.724 177.584 0.068 0.000 1.181 181 A CA 1.162 53.278 52.037 0.131 0.000 0.623 181 A CB -0.455 18.601 19.000 0.093 0.000 0.818 181 A HN 0.332 nan 8.150 nan 0.000 0.443 182 R N -0.362 120.154 120.500 0.027 0.000 2.148 182 R HA -0.000 4.339 4.340 -0.001 0.000 0.223 182 R C 2.103 178.379 176.300 -0.041 0.000 1.088 182 R CA 1.592 57.693 56.100 0.002 0.000 0.985 182 R CB -1.657 28.645 30.300 0.004 0.000 0.880 182 R HN 0.566 nan 8.270 nan 0.000 0.451 183 T N 0.781 115.280 114.554 -0.092 0.000 2.777 183 T HA -0.043 4.307 4.350 -0.001 0.000 0.266 183 T C 1.848 176.335 174.700 -0.355 0.000 1.040 183 T CA 1.392 63.338 62.100 -0.258 0.000 1.141 183 T CB -0.211 68.455 68.868 -0.337 0.000 0.868 183 T HN 0.308 nan 8.240 nan 0.000 0.444 184 A N 1.317 124.012 122.820 -0.208 0.000 1.940 184 A HA -0.031 4.288 4.320 -0.001 0.000 0.219 184 A C 2.240 179.766 177.584 -0.097 0.000 1.176 184 A CA 1.325 53.249 52.037 -0.188 0.000 0.631 184 A CB -0.807 18.097 19.000 -0.160 0.000 0.814 184 A HN 0.418 nan 8.150 nan 0.000 0.446 185 L N 0.215 121.411 121.223 -0.045 0.000 2.017 185 L HA -0.164 4.176 4.340 -0.001 0.000 0.208 185 L C 2.007 178.884 176.870 0.012 0.000 1.073 185 L CA 2.830 57.663 54.840 -0.013 0.000 0.745 185 L CB -0.598 41.464 42.059 0.005 0.000 0.894 185 L HN 0.474 nan 8.230 nan 0.000 0.432 186 D N -1.987 118.427 120.400 0.023 0.000 2.178 186 D HA -0.252 4.388 4.640 -0.001 0.000 0.201 186 D C 1.779 178.200 176.300 0.201 0.000 0.980 186 D CA 1.288 55.340 54.000 0.087 0.000 0.842 186 D CB -0.108 40.748 40.800 0.092 0.000 0.948 186 D HN 0.434 nan 8.370 nan 0.000 0.472 187 Y N -0.406 119.869 120.300 -0.042 0.000 2.561 187 Y HA 0.246 4.795 4.550 -0.001 0.000 0.291 187 Y C 2.147 178.001 175.900 -0.077 0.000 1.141 187 Y CA 0.706 58.773 58.100 -0.057 0.000 1.303 187 Y CB 0.036 38.458 38.460 -0.063 0.000 1.015 187 Y HN 0.159 nan 8.280 nan 0.000 0.547 188 G N -1.089 107.754 108.800 0.071 0.000 2.159 188 G HA2 -0.246 3.713 3.960 -0.001 0.000 0.227 188 G HA3 -0.246 3.713 3.960 -0.001 0.000 0.227 188 G C 1.328 176.192 174.900 -0.060 0.000 0.986 188 G CA 0.446 45.539 45.100 -0.011 0.000 0.651 188 G HN 0.536 nan 8.290 nan 0.000 0.523 189 A N -0.941 121.830 122.820 -0.080 0.000 2.021 189 A HA 0.631 4.951 4.320 -0.001 0.000 0.216 189 A C 1.170 178.632 177.584 -0.205 0.000 1.163 189 A CA 1.654 53.583 52.037 -0.180 0.000 0.676 189 A CB 0.343 19.196 19.000 -0.246 0.000 0.818 189 A HN 1.068 nan 8.150 nan 0.000 0.453 190 V N 0.881 120.706 119.914 -0.148 0.000 2.628 190 V HA 0.235 4.355 4.120 -0.001 0.000 0.306 190 V C 0.280 176.348 176.094 -0.043 0.000 1.045 190 V CA -0.771 61.477 62.300 -0.086 0.000 0.905 190 V CB 1.732 33.532 31.823 -0.038 0.000 0.997 190 V HN 0.437 nan 8.190 nan 0.000 0.436 191 N N 2.152 120.837 118.700 -0.026 0.000 2.387 191 N HA 0.123 4.862 4.740 -0.001 0.000 0.176 191 N C 0.113 175.623 175.510 0.001 0.000 1.022 191 N CA 0.469 53.509 53.050 -0.016 0.000 0.883 191 N CB 0.824 39.300 38.487 -0.020 0.000 1.019 191 N HN 0.709 nan 8.380 nan 0.000 0.435 192 E N 0.333 120.541 120.200 0.013 0.000 2.292 192 E HA 0.431 4.780 4.350 -0.001 0.000 0.272 192 E C -1.267 175.356 176.600 0.037 0.000 0.881 192 E CA -0.529 55.884 56.400 0.023 0.000 0.754 192 E CB 3.243 32.957 29.700 0.023 0.000 1.201 192 E HN -0.256 nan 8.360 nan 0.000 0.425 193 V N 3.957 123.893 119.914 0.037 0.000 2.398 193 V HA 0.378 4.497 4.120 -0.001 0.000 0.286 193 V C -0.662 175.457 176.094 0.041 0.000 1.026 193 V CA -0.676 61.652 62.300 0.046 0.000 0.868 193 V CB 0.961 32.810 31.823 0.044 0.000 0.982 193 V HN 0.463 nan 8.190 nan 0.000 0.443 194 L N 3.216 124.467 121.223 0.046 0.000 2.309 194 L HA 0.611 4.950 4.340 -0.001 0.000 0.261 194 L C 0.543 177.439 176.870 0.043 0.000 1.021 194 L CA -0.301 54.565 54.840 0.044 0.000 0.823 194 L CB 2.176 44.265 42.059 0.050 0.000 1.366 194 L HN 0.795 nan 8.230 nan 0.000 0.423 195 S N -0.095 115.629 115.700 0.040 0.000 2.576 195 S HA 0.031 4.501 4.470 -0.001 0.000 0.272 195 S C 1.053 175.680 174.600 0.045 0.000 1.352 195 S CA 0.091 58.314 58.200 0.038 0.000 1.021 195 S CB 0.856 64.076 63.200 0.034 0.000 0.887 195 S HN 0.614 nan 8.310 nan 0.000 0.542 196 E N 1.638 121.863 120.200 0.043 0.000 2.130 196 E HA -0.150 4.200 4.350 -0.001 0.000 0.196 196 E C 2.651 179.283 176.600 0.054 0.000 0.998 196 E CA 2.415 58.845 56.400 0.049 0.000 0.806 196 E CB -0.932 28.794 29.700 0.044 0.000 0.738 196 E HN 0.884 nan 8.360 nan 0.000 0.459 197 Q N 0.364 120.193 119.800 0.047 0.000 2.172 197 Q HA -0.022 4.317 4.340 -0.001 0.000 0.200 197 Q C 1.978 178.011 176.000 0.056 0.000 0.964 197 Q CA 1.585 57.417 55.803 0.048 0.000 0.855 197 Q CB -0.615 28.145 28.738 0.037 0.000 0.918 197 Q HN 0.532 nan 8.270 nan 0.000 0.444 198 E N -0.388 119.844 120.200 0.054 0.000 2.371 198 E HA 0.045 4.395 4.350 -0.001 0.000 0.194 198 E C 1.867 178.512 176.600 0.075 0.000 1.012 198 E CA 0.440 56.876 56.400 0.059 0.000 0.860 198 E CB 0.114 29.844 29.700 0.049 0.000 0.811 198 E HN 0.495 nan 8.360 nan 0.000 0.502 199 L N 0.782 122.052 121.223 0.079 0.000 1.961 199 L HA -0.188 4.151 4.340 -0.001 0.000 0.210 199 L C 1.940 178.875 176.870 0.110 0.000 1.072 199 L CA 1.738 56.630 54.840 0.086 0.000 0.749 199 L CB -0.419 41.692 42.059 0.087 0.000 0.889 199 L HN 0.143 nan 8.230 nan 0.000 0.432 200 L N -0.671 120.635 121.223 0.138 0.000 2.046 200 L HA -0.146 4.193 4.340 -0.001 0.000 0.208 200 L C -0.054 176.995 176.870 0.298 0.000 1.077 200 L CA 1.290 56.256 54.840 0.210 0.000 0.747 200 L CB -1.767 40.440 42.059 0.247 0.000 0.896 200 L HN 0.250 nan 8.230 nan 0.000 0.432 201 P HA -0.224 nan 4.420 nan 0.000 0.216 201 P C 1.390 178.800 177.300 0.183 0.000 1.154 201 P CA 1.288 64.504 63.100 0.194 0.000 0.865 201 P CB -0.003 31.762 31.700 0.107 0.000 0.789 202 R N 0.077 120.655 120.500 0.130 0.000 2.075 202 R HA -0.030 4.309 4.340 -0.001 0.000 0.232 202 R C 2.067 178.419 176.300 0.088 0.000 1.126 202 R CA 1.938 58.095 56.100 0.095 0.000 0.963 202 R CB -1.546 28.795 30.300 0.069 0.000 0.858 202 R HN 0.052 nan 8.270 nan 0.000 0.435 203 A N -0.673 122.193 122.820 0.076 0.000 1.883 203 A HA -0.171 4.148 4.320 -0.001 0.000 0.217 203 A C 2.168 179.731 177.584 -0.035 0.000 1.186 203 A CA 1.544 53.577 52.037 -0.008 0.000 0.624 203 A CB -1.173 17.789 19.000 -0.063 0.000 0.822 203 A HN 0.570 nan 8.150 nan 0.000 0.444 204 W N -0.157 121.161 121.300 0.030 0.000 2.358 204 W HA -0.108 4.551 4.660 -0.002 0.000 0.303 204 W C 2.378 178.906 176.519 0.016 0.000 1.208 204 W CA 1.455 58.814 57.345 0.023 0.000 1.274 204 W CB -0.097 29.376 29.460 0.022 0.000 1.138 204 W HN 0.553 nan 8.180 nan 0.000 0.515 205 E N 0.443 120.779 120.200 0.226 0.000 2.051 205 E HA -0.229 4.121 4.350 -0.001 0.000 0.192 205 E C 2.057 178.710 176.600 0.087 0.000 0.991 205 E CA 1.478 57.961 56.400 0.138 0.000 0.799 205 E CB -0.453 29.308 29.700 0.102 0.000 0.748 205 E HN 0.250 nan 8.360 nan 0.000 0.449 206 L N 0.456 121.715 121.223 0.060 0.000 2.046 206 L HA -0.173 4.166 4.340 -0.001 0.000 0.208 206 L C 2.713 179.592 176.870 0.014 0.000 1.077 206 L CA 1.138 55.994 54.840 0.026 0.000 0.747 206 L CB -0.471 41.594 42.059 0.009 0.000 0.896 206 L HN 0.237 nan 8.230 nan 0.000 0.432 207 A N -0.049 122.770 122.820 -0.002 0.000 1.877 207 A HA -0.215 4.104 4.320 -0.001 0.000 0.216 207 A C 2.385 179.984 177.584 0.025 0.000 1.186 207 A CA 1.523 53.541 52.037 -0.032 0.000 0.620 207 A CB -0.494 18.419 19.000 -0.145 0.000 0.822 207 A HN 0.309 nan 8.150 nan 0.000 0.443 208 R N -1.049 119.505 120.500 0.090 0.000 2.081 208 R HA -0.117 4.222 4.340 -0.001 0.000 0.235 208 R C 2.409 178.741 176.300 0.054 0.000 1.131 208 R CA 1.207 57.367 56.100 0.101 0.000 0.960 208 R CB -0.665 29.719 30.300 0.139 0.000 0.856 208 R HN 0.548 nan 8.270 nan 0.000 0.436 209 G N 1.058 109.885 108.800 0.043 0.000 2.422 209 G HA2 -0.214 3.746 3.960 -0.001 0.000 0.218 209 G HA3 -0.214 3.746 3.960 -0.001 0.000 0.218 209 G C 1.457 176.365 174.900 0.013 0.000 1.146 209 G CA 0.465 45.581 45.100 0.026 0.000 0.769 209 G HN 0.164 nan 8.290 nan 0.000 0.547 210 I N 1.330 121.904 120.570 0.007 0.000 2.252 210 I HA -0.106 4.064 4.170 -0.001 0.000 0.245 210 I C 3.216 179.328 176.117 -0.007 0.000 1.102 210 I CA 0.855 62.152 61.300 -0.005 0.000 1.385 210 I CB -0.111 37.880 38.000 -0.015 0.000 1.064 210 I HN 0.223 nan 8.210 nan 0.000 0.414 211 A N 0.094 122.914 122.820 -0.000 0.000 2.024 211 A HA -0.184 4.135 4.320 -0.001 0.000 0.220 211 A C 2.103 179.687 177.584 -0.001 0.000 1.164 211 A CA 1.463 53.500 52.037 -0.000 0.000 0.643 211 A CB -0.336 18.673 19.000 0.015 0.000 0.806 211 A HN 0.318 nan 8.150 nan 0.000 0.451 212 E N 0.426 120.629 120.200 0.004 0.000 2.435 212 E HA 0.004 4.354 4.350 -0.001 0.000 0.195 212 E C 0.259 176.856 176.600 -0.006 0.000 1.029 212 E CA 0.283 56.684 56.400 0.002 0.000 0.865 212 E CB -0.019 29.685 29.700 0.008 0.000 0.833 212 E HN 0.444 nan 8.360 nan 0.000 0.510 213 K N 1.544 121.938 120.400 -0.010 0.000 2.276 213 K HA 0.145 4.464 4.320 -0.001 0.000 0.259 213 K C -2.255 174.329 176.600 -0.026 0.000 1.001 213 K CA -1.675 54.602 56.287 -0.016 0.000 0.927 213 K CB -0.652 31.838 32.500 -0.017 0.000 0.969 213 K HN -0.094 nan 8.250 nan 0.000 0.490 214 P HA -0.045 nan 4.420 nan 0.000 0.266 214 P C 0.974 178.235 177.300 -0.066 0.000 1.195 214 P CA -0.269 62.806 63.100 -0.042 0.000 0.768 214 P CB 0.410 32.086 31.700 -0.040 0.000 0.838 215 L N 4.338 125.517 121.223 -0.074 0.000 1.976 215 L HA -0.248 4.091 4.340 -0.001 0.000 0.223 215 L C 1.878 178.645 176.870 -0.172 0.000 1.081 215 L CA 2.093 56.873 54.840 -0.100 0.000 0.784 215 L CB -1.279 40.725 42.059 -0.092 0.000 0.896 215 L HN 0.361 nan 8.230 nan 0.000 0.438 216 L N -1.007 120.077 121.223 -0.231 0.000 2.141 216 L HA -0.118 4.222 4.340 -0.001 0.000 0.209 216 L C 2.650 179.302 176.870 -0.364 0.000 1.094 216 L CA 0.916 55.480 54.840 -0.461 0.000 0.763 216 L CB -0.912 40.836 42.059 -0.518 0.000 0.908 216 L HN 0.460 nan 8.230 nan 0.000 0.437 217 A N 0.443 123.166 122.820 -0.162 0.000 1.902 217 A HA -0.251 4.069 4.320 -0.001 0.000 0.217 217 A C 2.437 179.993 177.584 -0.047 0.000 1.181 217 A CA 1.831 53.829 52.037 -0.066 0.000 0.623 217 A CB -0.530 18.450 19.000 -0.034 0.000 0.818 217 A HN 0.359 nan 8.150 nan 0.000 0.443 218 R N -0.491 119.968 120.500 -0.067 0.000 2.066 218 R HA -0.099 4.240 4.340 -0.001 0.000 0.232 218 R C 2.400 178.678 176.300 -0.037 0.000 1.131 218 R CA 1.551 57.624 56.100 -0.045 0.000 0.955 218 R CB -0.248 30.022 30.300 -0.050 0.000 0.851 218 R HN 0.514 nan 8.270 nan 0.000 0.432 219 R N -0.885 119.566 120.500 -0.083 0.000 2.066 219 R HA -0.125 4.214 4.340 -0.001 0.000 0.232 219 R C 2.086 178.460 176.300 0.123 0.000 1.131 219 R CA 1.449 57.527 56.100 -0.037 0.000 0.955 219 R CB -0.340 29.882 30.300 -0.129 0.000 0.851 219 R HN 0.298 nan 8.270 nan 0.000 0.432 220 Y N 0.350 120.637 120.300 -0.021 0.000 2.439 220 Y HA 0.075 4.624 4.550 -0.001 0.000 0.292 220 Y C 2.340 178.225 175.900 -0.024 0.000 1.130 220 Y CA -0.009 58.078 58.100 -0.022 0.000 1.254 220 Y CB -0.846 37.603 38.460 -0.017 0.000 1.000 220 Y HN 0.090 nan 8.280 nan 0.000 0.554 221 A N 0.519 123.409 122.820 0.118 0.000 1.902 221 A HA -0.238 4.082 4.320 -0.001 0.000 0.217 221 A C 2.383 179.985 177.584 0.031 0.000 1.181 221 A CA 1.995 54.063 52.037 0.053 0.000 0.623 221 A CB -0.549 18.465 19.000 0.023 0.000 0.818 221 A HN 0.329 nan 8.150 nan 0.000 0.443 222 R N 0.243 120.760 120.500 0.029 0.000 2.073 222 R HA -0.127 4.212 4.340 -0.001 0.000 0.234 222 R C 2.118 178.421 176.300 0.004 0.000 1.134 222 R CA 2.329 58.431 56.100 0.004 0.000 0.952 222 R CB -0.531 29.765 30.300 -0.006 0.000 0.850 222 R HN 0.494 nan 8.270 nan 0.000 0.433 223 K N -0.119 120.302 120.400 0.035 0.000 2.063 223 K HA -0.115 4.205 4.320 -0.001 0.000 0.208 223 K C 1.838 178.423 176.600 -0.026 0.000 1.048 223 K CA 1.840 58.129 56.287 0.004 0.000 0.928 223 K CB -0.133 32.378 32.500 0.019 0.000 0.713 223 K HN 0.259 nan 8.250 nan 0.000 0.442 224 V N -1.090 118.815 119.914 -0.016 0.000 2.809 224 V HA -0.065 4.055 4.120 -0.001 0.000 0.256 224 V C 1.662 177.740 176.094 -0.026 0.000 1.080 224 V CA 1.240 63.522 62.300 -0.030 0.000 1.102 224 V CB -0.385 31.426 31.823 -0.021 0.000 0.705 224 V HN 0.209 nan 8.190 nan 0.000 0.475 225 L N 1.226 122.436 121.223 -0.021 0.000 2.529 225 L HA 0.101 4.440 4.340 -0.001 0.000 0.223 225 L C 2.269 179.120 176.870 -0.031 0.000 1.113 225 L CA 1.153 55.979 54.840 -0.024 0.000 0.861 225 L CB -0.212 41.834 42.059 -0.023 0.000 1.012 225 L HN 0.579 nan 8.230 nan 0.000 0.461 226 T N -4.700 109.829 114.554 -0.042 0.000 3.145 226 T HA 0.112 4.461 4.350 -0.001 0.000 0.255 226 T C 1.766 176.428 174.700 -0.064 0.000 1.039 226 T CA -0.456 61.609 62.100 -0.059 0.000 0.928 226 T CB 0.085 68.909 68.868 -0.073 0.000 1.029 226 T HN 0.026 nan 8.240 nan 0.000 0.554 227 R N 1.918 122.388 120.500 -0.049 0.000 2.080 227 R HA -0.093 4.246 4.340 -0.001 0.000 0.236 227 R C 2.414 178.683 176.300 -0.052 0.000 1.137 227 R CA 1.874 57.944 56.100 -0.050 0.000 0.943 227 R CB -0.603 29.672 30.300 -0.040 0.000 0.846 227 R HN 0.626 nan 8.270 nan 0.000 0.431 228 Q N 0.193 119.975 119.800 -0.030 0.000 2.084 228 Q HA -0.136 4.203 4.340 -0.001 0.000 0.202 228 Q C 2.139 178.071 176.000 -0.113 0.000 0.978 228 Q CA 1.091 56.888 55.803 -0.010 0.000 0.844 228 Q CB -0.271 28.523 28.738 0.093 0.000 0.898 228 Q HN 0.104 nan 8.270 nan 0.000 0.426 229 L N 1.076 122.183 121.223 -0.193 0.000 2.093 229 L HA -0.138 4.202 4.340 -0.001 0.000 0.208 229 L C 2.108 178.826 176.870 -0.253 0.000 1.085 229 L CA 1.685 56.293 54.840 -0.387 0.000 0.755 229 L CB -0.242 41.606 42.059 -0.352 0.000 0.904 229 L HN 0.016 nan 8.230 nan 0.000 0.435 230 R N -0.925 119.477 120.500 -0.163 0.000 2.096 230 R HA -0.162 4.177 4.340 -0.001 0.000 0.235 230 R C 2.421 178.655 176.300 -0.108 0.000 1.127 230 R CA 1.537 57.562 56.100 -0.125 0.000 0.968 230 R CB -0.405 29.839 30.300 -0.094 0.000 0.861 230 R HN 0.386 nan 8.270 nan 0.000 0.440 231 R N 1.113 121.554 120.500 -0.099 0.000 2.066 231 R HA -0.112 4.228 4.340 -0.001 0.000 0.232 231 R C 2.225 178.477 176.300 -0.080 0.000 1.131 231 R CA 1.848 57.905 56.100 -0.072 0.000 0.955 231 R CB -0.196 30.071 30.300 -0.054 0.000 0.851 231 R HN 0.239 nan 8.270 nan 0.000 0.432 232 V N -1.278 118.568 119.914 -0.114 0.000 2.548 232 V HA -0.131 3.988 4.120 -0.001 0.000 0.249 232 V C 2.308 178.326 176.094 -0.126 0.000 1.055 232 V CA 1.526 63.758 62.300 -0.113 0.000 1.065 232 V CB -0.632 31.109 31.823 -0.136 0.000 0.681 232 V HN 0.243 nan 8.190 nan 0.000 0.462 233 M N 1.311 120.814 119.600 -0.161 0.000 2.080 233 M HA -0.113 4.367 4.480 -0.001 0.000 0.260 233 M C 2.095 178.348 176.300 -0.080 0.000 1.068 233 M CA 2.461 57.677 55.300 -0.141 0.000 1.109 233 M CB -0.677 31.830 32.600 -0.155 0.000 1.342 233 M HN 0.550 nan 8.290 nan 0.000 0.405 234 E N -0.154 120.005 120.200 -0.068 0.000 2.077 234 E HA -0.103 4.247 4.350 -0.001 0.000 0.193 234 E C 1.811 178.400 176.600 -0.019 0.000 0.989 234 E CA 1.832 58.208 56.400 -0.040 0.000 0.800 234 E CB -0.461 29.215 29.700 -0.040 0.000 0.746 234 E HN 0.515 nan 8.360 nan 0.000 0.452 235 A N 0.375 123.181 122.820 -0.023 0.000 1.902 235 A HA -0.151 4.168 4.320 -0.001 0.000 0.217 235 A C 1.547 179.144 177.584 0.021 0.000 1.181 235 A CA 2.003 54.037 52.037 -0.004 0.000 0.623 235 A CB -0.275 18.718 19.000 -0.011 0.000 0.818 235 A HN 0.296 nan 8.150 nan 0.000 0.443 236 D N -1.972 118.447 120.400 0.032 0.000 2.479 236 D HA 0.102 4.741 4.640 -0.001 0.000 0.221 236 D C 1.581 178.028 176.300 0.245 0.000 1.104 236 D CA 0.002 54.072 54.000 0.115 0.000 0.849 236 D CB 0.113 40.983 40.800 0.116 0.000 1.072 236 D HN 0.294 nan 8.370 nan 0.000 0.502 237 L N 1.141 122.437 121.223 0.122 0.000 2.005 237 L HA -0.062 4.277 4.340 -0.001 0.000 0.207 237 L C 1.941 178.927 176.870 0.193 0.000 1.072 237 L CA 1.871 56.806 54.840 0.159 0.000 0.744 237 L CB -0.721 41.359 42.059 0.035 0.000 0.895 237 L HN -0.191 nan 8.230 nan 0.000 0.433 238 S N -0.198 115.572 115.700 0.116 0.000 2.382 238 S HA -0.169 4.301 4.470 -0.001 0.000 0.228 238 S C 1.931 176.599 174.600 0.114 0.000 1.027 238 S CA 1.468 59.731 58.200 0.105 0.000 0.991 238 S CB -0.669 62.574 63.200 0.072 0.000 0.823 238 S HN 0.552 nan 8.310 nan 0.000 0.469 239 L N 1.667 122.959 121.223 0.116 0.000 2.012 239 L HA -0.113 4.226 4.340 -0.001 0.000 0.210 239 L C 2.352 179.304 176.870 0.137 0.000 1.073 239 L CA 1.777 56.698 54.840 0.136 0.000 0.748 239 L CB -0.993 41.117 42.059 0.084 0.000 0.891 239 L HN 0.395 nan 8.230 nan 0.000 0.431 240 G N -0.120 108.673 108.800 -0.010 0.000 2.418 240 G HA2 -0.252 3.708 3.960 -0.001 0.000 0.217 240 G HA3 -0.252 3.708 3.960 -0.001 0.000 0.217 240 G C 1.550 176.429 174.900 -0.034 0.000 1.158 240 G CA 1.063 46.009 45.100 -0.256 0.000 0.771 240 G HN 0.404 nan 8.290 nan 0.000 0.545 241 L N 0.522 121.798 121.223 0.088 0.000 2.056 241 L HA -0.016 4.324 4.340 -0.001 0.000 0.207 241 L C 3.374 180.270 176.870 0.044 0.000 1.078 241 L CA 1.009 55.923 54.840 0.122 0.000 0.749 241 L CB -0.282 41.892 42.059 0.192 0.000 0.901 241 L HN 0.316 nan 8.230 nan 0.000 0.433 242 A N -0.830 122.010 122.820 0.033 0.000 1.929 242 A HA -0.208 4.112 4.320 -0.001 0.000 0.216 242 A C 1.944 179.415 177.584 -0.190 0.000 1.176 242 A CA 1.341 53.338 52.037 -0.066 0.000 0.628 242 A CB -0.707 18.259 19.000 -0.058 0.000 0.816 242 A HN 0.403 nan 8.150 nan 0.000 0.444 243 H N -0.535 118.459 119.070 -0.125 0.000 2.353 243 H HA -0.106 4.450 4.556 -0.001 0.000 0.300 243 H C 2.052 177.259 175.328 -0.201 0.000 1.090 243 H CA 1.721 57.681 56.048 -0.147 0.000 1.327 243 H CB -0.040 29.642 29.762 -0.134 0.000 1.383 243 H HN 0.706 nan 8.280 nan 0.000 0.508 244 E N 0.435 120.573 120.200 -0.104 0.000 2.077 244 E HA -0.203 4.146 4.350 -0.001 0.000 0.193 244 E C 2.355 178.610 176.600 -0.574 0.000 0.989 244 E CA 0.908 57.187 56.400 -0.201 0.000 0.800 244 E CB -0.104 29.546 29.700 -0.084 0.000 0.746 244 E HN 0.476 nan 8.360 nan 0.000 0.452 245 A N 1.318 123.642 122.820 -0.827 0.000 1.883 245 A HA -0.178 4.142 4.320 -0.001 0.000 0.217 245 A C 2.261 179.318 177.584 -0.878 0.000 1.186 245 A CA 1.252 52.390 52.037 -1.498 0.000 0.624 245 A CB -0.802 17.679 19.000 -0.864 0.000 0.822 245 A HN 0.360 nan 8.150 nan 0.000 0.444 246 L N -0.892 120.046 121.223 -0.475 0.000 2.012 246 L HA -0.249 4.090 4.340 -0.001 0.000 0.210 246 L C 3.119 179.851 176.870 -0.230 0.000 1.073 246 L CA 1.272 55.934 54.840 -0.297 0.000 0.748 246 L CB -0.468 41.447 42.059 -0.240 0.000 0.891 246 L HN 0.478 nan 8.230 nan 0.000 0.431 247 A N -0.491 122.204 122.820 -0.207 0.000 1.933 247 A HA -0.157 4.162 4.320 -0.001 0.000 0.218 247 A C 2.442 179.956 177.584 -0.115 0.000 1.175 247 A CA 1.651 53.618 52.037 -0.117 0.000 0.628 247 A CB -0.639 18.325 19.000 -0.060 0.000 0.814 247 A HN 0.453 nan 8.150 nan 0.000 0.444 248 A N -0.186 122.517 122.820 -0.196 0.000 1.930 248 A HA -0.011 4.308 4.320 -0.001 0.000 0.217 248 A C 2.049 179.631 177.584 -0.005 0.000 1.175 248 A CA 1.396 53.397 52.037 -0.061 0.000 0.627 248 A CB -0.562 18.465 19.000 0.045 0.000 0.815 248 A HN 0.474 nan 8.150 nan 0.000 0.443 249 I N -0.269 120.242 120.570 -0.099 0.000 2.394 249 I HA -0.208 3.961 4.170 -0.001 0.000 0.251 249 I C 2.025 178.133 176.117 -0.015 0.000 1.136 249 I CA 1.468 62.761 61.300 -0.013 0.000 1.425 249 I CB -0.268 37.700 38.000 -0.053 0.000 1.079 249 I HN 0.252 nan 8.210 nan 0.000 0.425 250 D N 0.620 120.994 120.400 -0.044 0.000 2.178 250 D HA -0.156 4.484 4.640 -0.001 0.000 0.201 250 D C 2.032 178.323 176.300 -0.015 0.000 0.980 250 D CA 0.993 54.975 54.000 -0.029 0.000 0.842 250 D CB 0.107 40.885 40.800 -0.037 0.000 0.948 250 D HN 0.027 nan 8.370 nan 0.000 0.472 251 L N 0.577 121.794 121.223 -0.010 0.000 1.971 251 L HA 0.026 4.365 4.340 -0.001 0.000 0.215 251 L C 1.814 178.684 176.870 -0.001 0.000 1.072 251 L CA 1.701 56.537 54.840 -0.007 0.000 0.758 251 L CB -1.509 40.549 42.059 -0.002 0.000 0.889 251 L HN 0.057 nan 8.230 nan 0.000 0.433 252 G N 0.000 108.809 108.800 0.014 0.000 5.446 252 G HA2 0.000 3.960 3.960 -0.001 0.000 0.244 252 G HA3 0.000 3.960 3.960 -0.001 0.000 0.244 252 G CA 0.000 45.109 45.100 0.015 0.000 0.502 252 G HN 0.000 nan 8.290 nan 0.000 0.925