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 2uu7_1_A DATA FIRST_RESID 3 DATA SEQUENCE TSASSHLNKG IKQVYMSLPQ GEKVQAMYIW IDGTGEGLRC KTRTLDSEPK DATA SEQUENCE GVEELPEWNF DGSSTFQSEG SNSDMYLVPA AMFRDPFRKD PNKLVFCEVF DATA SEQUENCE KYNRKPAETN LRHTCKRIMD MVSNQHPWFG MEQEYTLMGT DGHPFGWPSN DATA SEQUENCE GFPGPQGPYY CGVGADKAYG RDIVEAHYRA CLYAGIKIAG TNAEVMPAQW DATA SEQUENCE EFQIGPCEGI DMGDHLWVAR FILHRVCEDF GVIATFDPKP IPGNWNGAGC DATA SEQUENCE HTNFSTKAMR EENGLKYIEE SIEKLSKRHQ YHIRAYDPKG GLDNARRLTG DATA SEQUENCE FHETSNINDF SAGVANRGAS IRIPRTVGQE KKGYFEDRRP SANCDPFSVT DATA SEQUENCE EALIRTCLLN ETGDEPFQYK 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 3 T HA 0.000 nan 4.350 nan 0.000 0.228 3 T C 0.000 174.747 174.700 0.079 0.000 1.109 3 T CA 0.000 62.193 62.100 0.155 0.000 1.349 3 T CB 0.000 68.952 68.868 0.141 0.000 0.612 4 S N 1.757 117.416 115.700 -0.068 0.000 2.568 4 S HA 0.597 5.067 4.470 0.000 0.000 0.282 4 S C 1.832 176.361 174.600 -0.119 0.000 1.338 4 S CA 0.115 58.266 58.200 -0.082 0.000 1.045 4 S CB 1.049 64.184 63.200 -0.109 0.000 0.873 4 S HN 0.807 nan 8.310 nan 0.000 0.516 5 A N 3.714 126.547 122.820 0.020 0.000 1.933 5 A HA -0.014 4.306 4.320 0.000 0.000 0.218 5 A C 2.380 179.972 177.584 0.014 0.000 1.175 5 A CA 1.889 53.994 52.037 0.113 0.000 0.628 5 A CB -1.391 17.654 19.000 0.075 0.000 0.814 5 A HN 0.991 nan 8.150 nan 0.000 0.444 6 S N 0.702 116.364 115.700 -0.062 0.000 2.402 6 S HA -0.144 4.327 4.470 0.000 0.000 0.229 6 S C 2.152 176.673 174.600 -0.131 0.000 1.021 6 S CA 1.432 59.584 58.200 -0.081 0.000 0.974 6 S CB -0.499 62.645 63.200 -0.093 0.000 0.800 6 S HN 0.907 nan 8.310 nan 0.000 0.484 7 S N 1.732 117.293 115.700 -0.231 0.000 2.474 7 S HA -0.126 4.344 4.470 0.000 0.000 0.235 7 S C 1.292 175.717 174.600 -0.292 0.000 0.997 7 S CA 0.736 58.763 58.200 -0.288 0.000 0.949 7 S CB -0.639 62.358 63.200 -0.338 0.000 0.766 7 S HN 0.630 nan 8.310 nan 0.000 0.517 8 H N 0.787 119.848 119.070 -0.015 0.000 2.539 8 H HA 0.399 4.955 4.556 0.000 0.000 0.267 8 H C 0.608 175.928 175.328 -0.013 0.000 0.982 8 H CA -0.159 55.885 56.048 -0.007 0.000 1.146 8 H CB -0.207 29.555 29.762 -0.000 0.000 1.382 8 H HN 0.400 nan 8.280 nan 0.000 0.577 9 L N 1.482 122.734 121.223 0.048 0.000 2.473 9 L HA -0.006 4.334 4.340 0.000 0.000 0.268 9 L C 1.337 178.217 176.870 0.016 0.000 1.215 9 L CA -0.167 54.688 54.840 0.025 0.000 0.823 9 L CB 0.346 42.401 42.059 -0.007 0.000 1.099 9 L HN 0.116 nan 8.230 nan 0.000 0.483 10 N N 1.688 120.400 118.700 0.020 0.000 2.406 10 N HA -0.035 4.705 4.740 0.000 0.000 0.265 10 N C 0.489 176.005 175.510 0.009 0.000 1.203 10 N CA -0.032 53.030 53.050 0.019 0.000 0.945 10 N CB 0.850 39.353 38.487 0.026 0.000 1.165 10 N HN 0.430 nan 8.380 nan 0.000 0.485 11 K N 2.830 123.225 120.400 -0.008 0.000 2.288 11 K HA -0.001 4.319 4.320 0.000 0.000 0.201 11 K C 1.692 178.288 176.600 -0.007 0.000 1.048 11 K CA 0.590 56.861 56.287 -0.026 0.000 0.956 11 K CB -0.507 31.956 32.500 -0.061 0.000 0.746 11 K HN 0.661 nan 8.250 nan 0.000 0.461 12 G N 1.150 109.951 108.800 0.003 0.000 2.448 12 G HA2 -0.190 3.770 3.960 0.000 0.000 0.219 12 G HA3 -0.190 3.770 3.960 0.000 0.000 0.219 12 G C 1.647 176.561 174.900 0.025 0.000 1.127 12 G CA 0.319 45.423 45.100 0.007 0.000 0.766 12 G HN 0.214 nan 8.290 nan 0.000 0.552 13 I N 0.026 120.625 120.570 0.049 0.000 2.202 13 I HA -0.116 4.054 4.170 0.000 0.000 0.242 13 I C 2.746 178.983 176.117 0.199 0.000 1.091 13 I CA 1.137 62.502 61.300 0.108 0.000 1.368 13 I CB -0.183 37.892 38.000 0.125 0.000 1.058 13 I HN 0.120 nan 8.210 nan 0.000 0.410 14 K N 0.553 121.033 120.400 0.132 0.000 2.044 14 K HA -0.314 4.006 4.320 0.000 0.000 0.210 14 K C 2.231 178.908 176.600 0.128 0.000 1.049 14 K CA 1.869 58.232 56.287 0.126 0.000 0.927 14 K CB -0.114 32.401 32.500 0.025 0.000 0.713 14 K HN 0.100 nan 8.250 nan 0.000 0.443 15 Q N 0.864 120.701 119.800 0.060 0.000 2.077 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 15 Q C 2.008 178.025 176.000 0.027 0.000 0.989 15 Q CA 1.741 57.562 55.803 0.030 0.000 0.853 15 Q CB -0.592 28.147 28.738 0.001 0.000 0.907 15 Q HN 0.207 nan 8.270 nan 0.000 0.418 16 V N -0.050 119.866 119.914 0.004 0.000 2.282 16 V HA -0.308 3.812 4.120 0.000 0.000 0.249 16 V C 1.931 177.962 176.094 -0.105 0.000 1.057 16 V CA 2.203 64.449 62.300 -0.089 0.000 1.032 16 V CB -0.681 31.024 31.823 -0.198 0.000 0.645 16 V HN 0.413 nan 8.190 nan 0.000 0.447 17 Y N -2.008 118.287 120.300 -0.007 0.000 2.263 17 Y HA -0.098 4.452 4.550 0.000 0.000 0.292 17 Y C 2.473 178.373 175.900 -0.001 0.000 1.130 17 Y CA 0.958 59.056 58.100 -0.003 0.000 1.179 17 Y CB -0.299 38.160 38.460 -0.003 0.000 0.998 17 Y HN 0.137 nan 8.280 nan 0.000 0.532 18 M N -0.403 119.290 119.600 0.155 0.000 2.549 18 M HA -0.093 4.387 4.480 0.000 0.000 0.260 18 M C 1.540 177.871 176.300 0.051 0.000 1.076 18 M CA 1.180 56.533 55.300 0.088 0.000 1.090 18 M CB -1.213 31.422 32.600 0.058 0.000 1.418 18 M HN 0.267 nan 8.290 nan 0.000 0.486 19 S N -0.884 114.836 115.700 0.033 0.000 2.582 19 S HA 0.333 4.803 4.470 0.000 0.000 0.234 19 S C 0.418 175.023 174.600 0.008 0.000 0.961 19 S CA -0.504 57.703 58.200 0.011 0.000 0.953 19 S CB -0.431 62.766 63.200 -0.005 0.000 0.800 19 S HN 0.318 nan 8.310 nan 0.000 0.471 20 L N 2.488 123.724 121.223 0.022 0.000 2.367 20 L HA 0.366 4.706 4.340 0.000 0.000 0.275 20 L C -2.263 174.624 176.870 0.028 0.000 1.129 20 L CA -1.932 52.921 54.840 0.021 0.000 0.839 20 L CB -0.068 42.017 42.059 0.043 0.000 1.133 20 L HN 0.045 nan 8.230 nan 0.000 0.453 21 P HA -0.009 nan 4.420 nan 0.000 0.267 21 P C -0.001 177.316 177.300 0.029 0.000 1.205 21 P CA -0.211 62.902 63.100 0.023 0.000 0.765 21 P CB 0.580 32.289 31.700 0.016 0.000 0.828 22 Q N 2.800 122.620 119.800 0.033 0.000 2.354 22 Q HA 0.161 4.501 4.340 0.000 0.000 0.203 22 Q C 0.803 176.822 176.000 0.032 0.000 0.933 22 Q CA 0.684 56.510 55.803 0.037 0.000 0.901 22 Q CB -0.092 28.672 28.738 0.044 0.000 1.007 22 Q HN 0.538 nan 8.270 nan 0.000 0.495 23 G N 1.075 109.891 108.800 0.027 0.000 2.587 23 G HA2 -0.296 3.664 3.960 0.000 0.000 0.212 23 G HA3 -0.296 3.664 3.960 0.000 0.000 0.212 23 G C -0.240 174.673 174.900 0.022 0.000 1.327 23 G CA -0.003 45.110 45.100 0.022 0.000 0.898 23 G HN 0.306 nan 8.290 nan 0.000 0.551 24 E N 0.489 120.699 120.200 0.018 0.000 2.216 24 E HA 0.038 4.388 4.350 0.000 0.000 0.192 24 E C 1.154 177.764 176.600 0.017 0.000 0.988 24 E CA 0.710 57.119 56.400 0.016 0.000 0.834 24 E CB -0.002 29.705 29.700 0.011 0.000 0.772 24 E HN 0.356 nan 8.360 nan 0.000 0.479 25 K N 1.031 121.442 120.400 0.019 0.000 2.230 25 K HA 0.214 4.534 4.320 0.000 0.000 0.253 25 K C -0.184 176.434 176.600 0.029 0.000 1.008 25 K CA 0.033 56.331 56.287 0.020 0.000 0.910 25 K CB 1.276 33.788 32.500 0.019 0.000 0.994 25 K HN -0.142 nan 8.250 nan 0.000 0.495 26 V N 1.661 121.594 119.914 0.032 0.000 2.808 26 V HA 0.165 4.286 4.120 0.000 0.000 0.308 26 V C -0.652 175.476 176.094 0.057 0.000 1.099 26 V CA -0.946 61.382 62.300 0.045 0.000 0.920 26 V CB 2.116 33.964 31.823 0.040 0.000 1.014 26 V HN 0.629 nan 8.190 nan 0.000 0.425 27 Q N 2.454 122.301 119.800 0.079 0.000 2.241 27 Q HA 0.781 5.121 4.340 0.000 0.000 0.254 27 Q C -0.363 175.719 176.000 0.137 0.000 0.917 27 Q CA -0.468 55.397 55.803 0.105 0.000 0.919 27 Q CB 2.229 31.036 28.738 0.116 0.000 1.237 27 Q HN 0.895 nan 8.270 nan 0.000 0.434 28 A N 3.216 126.142 122.820 0.177 0.000 2.319 28 A HA 0.561 4.881 4.320 0.000 0.000 0.310 28 A C -0.932 176.880 177.584 0.381 0.000 1.152 28 A CA -0.659 51.527 52.037 0.250 0.000 0.783 28 A CB 0.905 20.075 19.000 0.283 0.000 1.184 28 A HN 0.838 nan 8.150 nan 0.000 0.474 29 M N 3.413 123.216 119.600 0.338 0.000 2.088 29 M HA 0.539 5.019 4.480 0.000 0.000 0.346 29 M C -1.761 174.779 176.300 0.401 0.000 1.111 29 M CA -0.359 55.166 55.300 0.376 0.000 1.017 29 M CB 0.331 33.097 32.600 0.276 0.000 1.568 29 M HN 0.637 nan 8.290 nan 0.000 0.445 30 Y N 5.361 125.841 120.300 0.301 0.000 2.304 30 Y HA 0.502 5.052 4.550 0.000 0.000 0.328 30 Y C -0.205 175.834 175.900 0.233 0.000 1.123 30 Y CA -0.443 57.843 58.100 0.311 0.000 1.218 30 Y CB 0.748 39.481 38.460 0.454 0.000 1.207 30 Y HN 0.557 nan 8.280 nan 0.000 0.495 31 I N 3.697 124.424 120.570 0.262 0.000 2.474 31 I HA 0.438 4.608 4.170 0.000 0.000 0.294 31 I C -0.940 175.384 176.117 0.345 0.000 1.005 31 I CA -0.674 60.648 61.300 0.036 0.000 1.113 31 I CB 1.415 39.234 38.000 -0.302 0.000 1.289 31 I HN 0.758 nan 8.210 nan 0.000 0.436 32 W N 5.334 126.583 121.300 -0.085 0.000 3.018 32 W HA 0.763 5.423 4.660 0.000 0.000 0.352 32 W C -2.124 174.315 176.519 -0.133 0.000 1.230 32 W CA -1.042 56.232 57.345 -0.119 0.000 1.162 32 W CB 0.395 29.729 29.460 -0.210 0.000 1.483 32 W HN 0.079 nan 8.180 nan 0.000 0.584 33 I N 2.932 123.524 120.570 0.037 0.000 2.331 33 I HA 0.099 4.269 4.170 0.000 0.000 0.292 33 I C 0.490 176.632 176.117 0.042 0.000 0.998 33 I CA -0.521 60.696 61.300 -0.138 0.000 1.267 33 I CB 0.463 38.269 38.000 -0.322 0.000 1.386 33 I HN 0.361 nan 8.210 nan 0.000 0.476 34 D N 4.290 124.678 120.400 -0.020 0.000 2.383 34 D HA -0.060 4.581 4.640 0.000 0.000 0.233 34 D C 1.328 177.734 176.300 0.176 0.000 1.233 34 D CA 0.570 54.628 54.000 0.098 0.000 0.881 34 D CB 1.021 41.891 40.800 0.116 0.000 1.212 34 D HN 0.776 nan 8.370 nan 0.000 0.467 35 G N 0.011 108.966 108.800 0.259 0.000 2.535 35 G HA2 -0.205 3.755 3.960 0.000 0.000 0.218 35 G HA3 -0.205 3.755 3.960 0.000 0.000 0.218 35 G C 1.339 176.346 174.900 0.179 0.000 1.122 35 G CA 1.331 46.578 45.100 0.244 0.000 0.769 35 G HN 0.582 nan 8.290 nan 0.000 0.549 36 T N -2.776 111.881 114.554 0.172 0.000 3.067 36 T HA 0.313 4.663 4.350 0.000 0.000 0.261 36 T C 2.107 176.871 174.700 0.106 0.000 1.110 36 T CA 0.959 63.105 62.100 0.077 0.000 1.113 36 T CB -0.028 68.872 68.868 0.054 0.000 0.917 36 T HN 1.164 nan 8.240 nan 0.000 0.499 37 G N 1.265 110.145 108.800 0.134 0.000 2.175 37 G HA2 -0.305 3.655 3.960 0.000 0.000 0.265 37 G HA3 -0.305 3.655 3.960 0.000 0.000 0.265 37 G C 0.637 175.702 174.900 0.276 0.000 0.979 37 G CA 0.731 45.934 45.100 0.172 0.000 0.663 37 G HN 0.605 nan 8.290 nan 0.000 0.533 38 E N -0.777 119.573 120.200 0.249 0.000 2.399 38 E HA 0.255 4.605 4.350 0.000 0.000 0.206 38 E C 1.643 178.453 176.600 0.350 0.000 0.812 38 E CA 0.184 56.790 56.400 0.343 0.000 1.138 38 E CB 0.473 30.310 29.700 0.229 0.000 1.140 38 E HN 0.428 nan 8.360 nan 0.000 0.536 39 G N 1.323 110.241 108.800 0.197 0.000 2.476 39 G HA2 0.524 4.485 3.960 0.000 0.000 0.269 39 G HA3 0.524 4.485 3.960 0.000 0.000 0.269 39 G C -0.591 174.342 174.900 0.054 0.000 1.195 39 G CA -0.406 44.768 45.100 0.124 0.000 0.843 39 G HN -0.076 nan 8.290 nan 0.000 0.545 40 L N 0.997 122.238 121.223 0.030 0.000 2.334 40 L HA 0.648 4.989 4.340 0.000 0.000 0.273 40 L C 0.166 176.865 176.870 -0.285 0.000 1.013 40 L CA -1.078 53.725 54.840 -0.062 0.000 0.816 40 L CB 1.925 44.125 42.059 0.234 0.000 1.278 40 L HN 0.356 nan 8.230 nan 0.000 0.431 41 R N 1.052 121.114 120.500 -0.730 0.000 2.892 41 R HA 0.836 5.176 4.340 0.000 0.000 0.265 41 R C -0.991 174.611 176.300 -1.163 0.000 1.025 41 R CA -0.594 54.853 56.100 -1.089 0.000 0.982 41 R CB 1.955 31.195 30.300 -1.767 0.000 1.185 41 R HN 0.911 nan 8.270 nan 0.000 0.484 42 C N -1.433 117.367 119.300 -0.834 0.000 3.292 42 C HA 0.784 5.244 4.460 0.000 0.000 0.338 42 C C -1.302 173.647 174.990 -0.067 0.000 1.323 42 C CA -0.973 57.819 59.018 -0.376 0.000 1.232 42 C CB 2.112 29.785 27.740 -0.111 0.000 1.517 42 C HN 0.975 nan 8.230 nan 0.000 0.470 43 K N 0.172 120.665 120.400 0.155 0.000 2.614 43 K HA 0.837 5.157 4.320 0.000 0.000 0.293 43 K C -1.425 175.380 176.600 0.342 0.000 1.045 43 K CA -0.354 56.028 56.287 0.158 0.000 0.880 43 K CB 1.543 34.049 32.500 0.009 0.000 1.552 43 K HN 0.736 nan 8.250 nan 0.000 0.404 44 T N 1.025 115.807 114.554 0.381 0.000 2.916 44 T HA 0.484 4.834 4.350 0.000 0.000 0.298 44 T C -1.331 173.602 174.700 0.388 0.000 1.031 44 T CA -0.945 61.393 62.100 0.396 0.000 0.993 44 T CB 1.234 70.247 68.868 0.242 0.000 1.045 44 T HN 0.651 nan 8.240 nan 0.000 0.454 45 R N 0.676 121.293 120.500 0.194 0.000 2.807 45 R HA 0.762 5.103 4.340 0.000 0.000 0.276 45 R C -1.009 175.273 176.300 -0.030 0.000 0.979 45 R CA -0.870 55.186 56.100 -0.074 0.000 0.928 45 R CB 0.869 30.781 30.300 -0.648 0.000 1.191 45 R HN 0.437 nan 8.270 nan 0.000 0.471 46 T N 2.963 117.492 114.554 -0.042 0.000 2.897 46 T HA 0.368 4.718 4.350 0.000 0.000 0.294 46 T C 0.269 174.943 174.700 -0.043 0.000 1.004 46 T CA -0.452 61.639 62.100 -0.015 0.000 1.106 46 T CB 0.636 69.499 68.868 -0.007 0.000 0.949 46 T HN 0.302 nan 8.240 nan 0.000 0.520 47 L N 1.507 122.723 121.223 -0.012 0.000 2.303 47 L HA 0.470 4.810 4.340 0.000 0.000 0.266 47 L C 0.840 177.706 176.870 -0.007 0.000 1.011 47 L CA -0.989 53.841 54.840 -0.016 0.000 0.818 47 L CB 1.366 43.428 42.059 0.005 0.000 1.326 47 L HN 0.559 nan 8.230 nan 0.000 0.435 48 D N -0.202 120.192 120.400 -0.011 0.000 2.323 48 D HA 0.028 4.668 4.640 0.000 0.000 0.209 48 D C 0.242 176.543 176.300 0.001 0.000 0.973 48 D CA 0.696 54.693 54.000 -0.006 0.000 0.874 48 D CB 0.626 41.420 40.800 -0.010 0.000 0.930 48 D HN 0.576 nan 8.370 nan 0.000 0.521 49 S N -1.042 114.660 115.700 0.004 0.000 2.615 49 S HA 0.156 4.626 4.470 0.000 0.000 0.268 49 S C -0.798 173.808 174.600 0.011 0.000 1.146 49 S CA -1.062 57.143 58.200 0.008 0.000 0.818 49 S CB 2.240 65.442 63.200 0.004 0.000 1.111 49 S HN -0.026 nan 8.310 nan 0.000 0.465 50 E N 2.534 122.742 120.200 0.012 0.000 2.406 50 E HA 0.201 4.551 4.350 0.000 0.000 0.258 50 E C -1.913 174.690 176.600 0.006 0.000 1.043 50 E CA -1.375 55.033 56.400 0.013 0.000 0.929 50 E CB 0.204 29.911 29.700 0.013 0.000 0.969 50 E HN 0.391 nan 8.360 nan 0.000 0.462 51 P HA -0.005 nan 4.420 nan 0.000 0.268 51 P C -0.275 177.019 177.300 -0.010 0.000 1.205 51 P CA -0.109 62.990 63.100 -0.001 0.000 0.771 51 P CB 1.129 32.829 31.700 -0.000 0.000 0.858 52 K N 1.226 121.619 120.400 -0.013 0.000 2.400 52 K HA 0.274 4.594 4.320 0.000 0.000 0.194 52 K C 0.645 177.228 176.600 -0.028 0.000 1.033 52 K CA 0.364 56.640 56.287 -0.019 0.000 1.021 52 K CB -0.102 32.389 32.500 -0.014 0.000 0.808 52 K HN 0.778 nan 8.250 nan 0.000 0.505 53 G N -2.084 106.698 108.800 -0.030 0.000 2.523 53 G HA2 0.111 4.071 3.960 0.000 0.000 0.291 53 G HA3 0.111 4.071 3.960 0.000 0.000 0.291 53 G C -0.196 174.680 174.900 -0.039 0.000 1.450 53 G CA -0.286 44.789 45.100 -0.041 0.000 0.790 53 G HN -0.136 nan 8.290 nan 0.000 0.496 54 V N 0.209 120.092 119.914 -0.052 0.000 2.453 54 V HA -0.172 3.948 4.120 0.000 0.000 0.252 54 V C 2.478 178.560 176.094 -0.020 0.000 1.068 54 V CA 3.351 65.624 62.300 -0.046 0.000 1.070 54 V CB -0.490 31.303 31.823 -0.050 0.000 0.664 54 V HN 0.806 nan 8.190 nan 0.000 0.461 55 E N 0.330 120.522 120.200 -0.013 0.000 2.204 55 E HA -0.195 4.155 4.350 0.000 0.000 0.195 55 E C 1.931 178.532 176.600 0.001 0.000 0.990 55 E CA 1.490 57.889 56.400 -0.002 0.000 0.821 55 E CB -0.357 29.341 29.700 -0.003 0.000 0.750 55 E HN 0.757 nan 8.360 nan 0.000 0.477 56 E N 0.317 120.515 120.200 -0.003 0.000 2.511 56 E HA 0.040 4.390 4.350 0.000 0.000 0.196 56 E C -0.200 176.406 176.600 0.012 0.000 1.066 56 E CA -0.015 56.385 56.400 0.001 0.000 0.871 56 E CB 0.014 29.712 29.700 -0.003 0.000 0.863 56 E HN 0.260 nan 8.360 nan 0.000 0.520 57 L N 2.888 124.124 121.223 0.020 0.000 2.289 57 L HA 0.289 4.629 4.340 0.000 0.000 0.285 57 L C -1.955 174.970 176.870 0.092 0.000 1.049 57 L CA -2.297 52.576 54.840 0.054 0.000 0.804 57 L CB 0.512 42.587 42.059 0.026 0.000 1.195 57 L HN -0.142 nan 8.230 nan 0.000 0.428 58 P HA 0.046 nan 4.420 nan 0.000 0.268 58 P C -0.564 176.848 177.300 0.187 0.000 1.208 58 P CA -0.180 62.970 63.100 0.083 0.000 0.777 58 P CB 0.599 32.286 31.700 -0.021 0.000 0.875 59 E N 0.372 120.665 120.200 0.155 0.000 2.391 59 E HA 0.225 4.575 4.350 0.000 0.000 0.255 59 E C -0.558 176.209 176.600 0.279 0.000 1.187 59 E CA 0.133 56.677 56.400 0.240 0.000 0.941 59 E CB 0.498 30.302 29.700 0.173 0.000 1.010 59 E HN 0.451 nan 8.360 nan 0.000 0.458 60 W N 0.587 121.945 121.300 0.097 0.000 2.961 60 W HA 0.255 4.915 4.660 0.000 0.000 0.368 60 W C -1.481 175.013 176.519 -0.042 0.000 1.213 60 W CA -0.555 56.764 57.345 -0.044 0.000 1.173 60 W CB 0.946 30.225 29.460 -0.303 0.000 1.487 60 W HN 0.671 nan 8.180 nan 0.000 0.585 61 N N 0.973 119.642 118.700 -0.051 0.000 2.732 61 N HA 0.705 5.445 4.740 0.000 0.000 0.259 61 N C -1.428 173.762 175.510 -0.534 0.000 1.402 61 N CA -0.385 52.400 53.050 -0.441 0.000 0.829 61 N CB 2.899 41.079 38.487 -0.512 0.000 1.495 61 N HN 0.365 nan 8.380 nan 0.000 0.511 62 F N -2.354 117.204 119.950 -0.654 0.000 2.817 62 F HA 0.427 4.954 4.527 0.000 0.000 0.317 62 F C -1.595 173.992 175.800 -0.355 0.000 1.168 62 F CA -1.131 56.554 58.000 -0.525 0.000 0.911 62 F CB 0.857 39.496 39.000 -0.601 0.000 1.337 62 F HN 0.268 nan 8.300 nan 0.000 0.464 63 D N 1.051 121.426 120.400 -0.043 0.000 2.374 63 D HA 0.266 4.906 4.640 0.000 0.000 0.240 63 D C 1.185 177.487 176.300 0.003 0.000 1.229 63 D CA 0.387 54.319 54.000 -0.112 0.000 0.895 63 D CB 1.424 42.195 40.800 -0.048 0.000 1.046 63 D HN 0.886 nan 8.370 nan 0.000 0.498 64 G N 2.381 111.044 108.800 -0.229 0.000 2.509 64 G HA2 -0.220 3.740 3.960 0.000 0.000 0.218 64 G HA3 -0.220 3.740 3.960 0.000 0.000 0.218 64 G C 1.401 176.321 174.900 0.033 0.000 1.124 64 G CA 0.899 45.975 45.100 -0.039 0.000 0.776 64 G HN 0.534 nan 8.290 nan 0.000 0.547 65 S N -0.186 115.502 115.700 -0.021 0.000 2.496 65 S HA 0.060 4.530 4.470 0.000 0.000 0.224 65 S C 2.032 176.598 174.600 -0.057 0.000 0.996 65 S CA 1.046 59.232 58.200 -0.023 0.000 0.927 65 S CB 0.048 63.226 63.200 -0.035 0.000 0.774 65 S HN 0.111 nan 8.310 nan 0.000 0.524 66 S N 1.633 117.302 115.700 -0.052 0.000 2.593 66 S HA 0.108 4.578 4.470 0.000 0.000 0.217 66 S C 1.178 175.633 174.600 -0.242 0.000 0.966 66 S CA 0.716 58.843 58.200 -0.121 0.000 0.914 66 S CB 0.107 63.273 63.200 -0.057 0.000 0.776 66 S HN 0.889 nan 8.310 nan 0.000 0.523 67 T N -1.832 112.619 114.554 -0.173 0.000 3.393 67 T HA 0.384 4.734 4.350 0.000 0.000 0.298 67 T C 0.260 174.891 174.700 -0.114 0.000 1.004 67 T CA -0.580 61.401 62.100 -0.199 0.000 0.956 67 T CB -1.017 67.944 68.868 0.154 0.000 1.182 67 T HN 0.198 nan 8.240 nan 0.000 0.497 68 F N 0.693 120.696 119.950 0.087 0.000 3.074 68 F HA -0.214 4.313 4.527 0.000 0.000 0.289 68 F C 1.072 176.919 175.800 0.079 0.000 0.863 68 F CA 0.352 58.392 58.000 0.067 0.000 1.121 68 F CB -2.341 36.690 39.000 0.052 0.000 1.169 68 F HN 0.383 nan 8.300 nan 0.000 0.570 69 Q N -0.627 119.289 119.800 0.194 0.000 2.140 69 Q HA 0.257 4.597 4.340 0.000 0.000 0.227 69 Q C 0.495 176.550 176.000 0.092 0.000 0.798 69 Q CA 0.566 56.466 55.803 0.160 0.000 0.987 69 Q CB 1.356 30.215 28.738 0.202 0.000 1.161 69 Q HN 0.446 nan 8.270 nan 0.000 0.480 70 S N -0.806 114.934 115.700 0.067 0.000 2.636 70 S HA 0.418 4.888 4.470 0.000 0.000 0.266 70 S C -1.615 172.999 174.600 0.024 0.000 1.147 70 S CA -0.958 57.264 58.200 0.037 0.000 0.815 70 S CB 1.379 64.580 63.200 0.002 0.000 1.119 70 S HN 0.044 nan 8.310 nan 0.000 0.470 71 E N 0.514 120.720 120.200 0.009 0.000 2.232 71 E HA 0.617 4.967 4.350 0.000 0.000 0.265 71 E C 1.471 178.049 176.600 -0.036 0.000 1.001 71 E CA -0.319 56.079 56.400 -0.004 0.000 0.870 71 E CB 0.317 30.019 29.700 0.003 0.000 1.175 71 E HN 0.873 nan 8.360 nan 0.000 0.407 72 G N 1.312 110.092 108.800 -0.034 0.000 3.331 72 G HA2 -0.463 3.497 3.960 0.000 0.000 0.259 72 G HA3 -0.463 3.497 3.960 0.000 0.000 0.259 72 G C 1.494 176.346 174.900 -0.080 0.000 1.004 72 G CA 2.327 47.398 45.100 -0.049 0.000 0.753 72 G HN 0.590 nan 8.290 nan 0.000 1.125 73 S N 0.029 115.672 115.700 -0.095 0.000 2.355 73 S HA -0.040 4.430 4.470 0.000 0.000 0.222 73 S C 1.363 175.847 174.600 -0.193 0.000 1.031 73 S CA 1.285 59.410 58.200 -0.124 0.000 0.993 73 S CB -0.090 63.042 63.200 -0.114 0.000 0.859 73 S HN 0.417 nan 8.310 nan 0.000 0.453 74 N N 1.869 120.402 118.700 -0.278 0.000 3.025 74 N HA 0.272 5.012 4.740 0.000 0.000 0.315 74 N C 0.512 175.846 175.510 -0.293 0.000 1.511 74 N CA 0.387 53.163 53.050 -0.458 0.000 1.097 74 N CB 0.997 38.838 38.487 -1.077 0.000 1.395 74 N HN 0.616 nan 8.380 nan 0.000 0.511 75 S N -0.971 114.615 115.700 -0.190 0.000 2.470 75 S HA -0.078 4.392 4.470 0.000 0.000 0.225 75 S C 0.630 175.106 174.600 -0.206 0.000 1.006 75 S CA -0.098 58.012 58.200 -0.149 0.000 0.934 75 S CB -0.146 62.983 63.200 -0.118 0.000 0.778 75 S HN 0.412 nan 8.310 nan 0.000 0.517 76 D N 1.809 122.073 120.400 -0.227 0.000 2.443 76 D HA 0.194 4.834 4.640 0.000 0.000 0.239 76 D C 0.049 176.062 176.300 -0.479 0.000 1.136 76 D CA 0.380 54.157 54.000 -0.371 0.000 0.879 76 D CB 0.478 41.101 40.800 -0.296 0.000 1.195 76 D HN 0.272 nan 8.370 nan 0.000 0.443 77 M N 0.581 119.633 119.600 -0.913 0.000 2.631 77 M HA 0.353 4.833 4.480 0.000 0.000 0.288 77 M C -1.406 174.195 176.300 -1.166 0.000 1.260 77 M CA -0.957 53.798 55.300 -0.909 0.000 0.842 77 M CB 2.322 34.303 32.600 -1.031 0.000 1.743 77 M HN 0.330 nan 8.290 nan 0.000 0.461 78 Y N 0.995 121.129 120.300 -0.276 0.000 2.409 78 Y HA 0.621 5.171 4.550 0.000 0.000 0.343 78 Y C -0.696 175.224 175.900 0.033 0.000 0.973 78 Y CA -0.690 57.362 58.100 -0.079 0.000 1.064 78 Y CB 1.622 40.090 38.460 0.014 0.000 1.207 78 Y HN 0.437 nan 8.280 nan 0.000 0.452 79 L N 4.281 125.617 121.223 0.188 0.000 2.287 79 L HA 0.629 4.969 4.340 0.000 0.000 0.287 79 L C -0.977 176.074 176.870 0.302 0.000 1.022 79 L CA -0.934 54.020 54.840 0.190 0.000 0.814 79 L CB 1.180 43.326 42.059 0.145 0.000 1.217 79 L HN 0.332 nan 8.230 nan 0.000 0.420 80 V N 4.399 124.477 119.914 0.273 0.000 2.350 80 V HA 0.317 4.437 4.120 0.000 0.000 0.285 80 V C -2.160 174.020 176.094 0.144 0.000 1.014 80 V CA -2.027 60.416 62.300 0.238 0.000 0.831 80 V CB 1.389 33.380 31.823 0.280 0.000 1.000 80 V HN 0.569 nan 8.190 nan 0.000 0.433 81 P HA 0.040 nan 4.420 nan 0.000 0.261 81 P C 0.319 177.632 177.300 0.020 0.000 1.173 81 P CA 0.673 63.780 63.100 0.012 0.000 0.760 81 P CB 0.940 32.635 31.700 -0.007 0.000 0.783 82 A N 3.238 126.062 122.820 0.006 0.000 1.964 82 A HA 0.623 4.943 4.320 0.000 0.000 0.198 82 A C 0.591 178.231 177.584 0.095 0.000 1.599 82 A CA 0.935 52.998 52.037 0.044 0.000 0.968 82 A CB -0.045 18.953 19.000 -0.003 0.000 1.029 82 A HN 0.551 nan 8.150 nan 0.000 0.508 83 A N -0.334 122.580 122.820 0.157 0.000 2.414 83 A HA 0.749 5.069 4.320 0.000 0.000 0.306 83 A C -0.752 176.825 177.584 -0.011 0.000 1.054 83 A CA -0.274 51.818 52.037 0.092 0.000 0.724 83 A CB 1.014 20.187 19.000 0.289 0.000 1.267 83 A HN 0.454 nan 8.150 nan 0.000 0.418 84 M N 1.898 121.324 119.600 -0.290 0.000 2.456 84 M HA 0.818 5.298 4.480 0.000 0.000 0.324 84 M C -2.005 173.938 176.300 -0.594 0.000 1.124 84 M CA -0.423 54.726 55.300 -0.250 0.000 0.959 84 M CB 1.161 33.665 32.600 -0.161 0.000 1.692 84 M HN 0.670 nan 8.290 nan 0.000 0.444 85 F N 1.147 121.088 119.950 -0.014 0.000 2.643 85 F HA 0.563 5.090 4.527 0.000 0.000 0.314 85 F C -0.339 175.453 175.800 -0.014 0.000 1.096 85 F CA -0.909 57.071 58.000 -0.033 0.000 0.953 85 F CB 1.639 40.606 39.000 -0.056 0.000 1.345 85 F HN 0.458 nan 8.300 nan 0.000 0.468 86 R N 0.524 121.126 120.500 0.171 0.000 2.594 86 R HA 0.176 4.516 4.340 0.000 0.000 0.272 86 R C -0.880 175.533 176.300 0.189 0.000 1.074 86 R CA -0.488 55.681 56.100 0.114 0.000 1.105 86 R CB 0.288 30.555 30.300 -0.054 0.000 1.008 86 R HN 0.401 nan 8.270 nan 0.000 0.472 87 D N 3.515 124.034 120.400 0.198 0.000 2.339 87 D HA 0.085 4.725 4.640 0.000 0.000 0.241 87 D C -1.610 174.712 176.300 0.038 0.000 1.183 87 D CA -2.227 51.862 54.000 0.149 0.000 0.859 87 D CB 1.355 42.271 40.800 0.193 0.000 1.067 87 D HN 0.268 nan 8.370 nan 0.000 0.484 88 P HA 0.027 nan 4.420 nan 0.000 0.245 88 P C 0.969 177.884 177.300 -0.641 0.000 1.206 88 P CA 0.331 63.095 63.100 -0.560 0.000 0.781 88 P CB 0.004 31.301 31.700 -0.671 0.000 0.994 89 F N 0.083 120.014 119.950 -0.031 0.000 2.619 89 F HA 0.234 4.761 4.527 0.000 0.000 0.293 89 F C 2.318 178.101 175.800 -0.028 0.000 1.119 89 F CA 0.371 58.346 58.000 -0.041 0.000 1.445 89 F CB -0.147 38.850 39.000 -0.004 0.000 1.119 89 F HN -0.211 nan 8.300 nan 0.000 0.573 90 R N -0.344 120.229 120.500 0.121 0.000 2.487 90 R HA 0.218 4.558 4.340 0.000 0.000 0.272 90 R C -0.279 176.052 176.300 0.052 0.000 0.928 90 R CA -0.162 55.995 56.100 0.096 0.000 1.077 90 R CB 0.526 30.908 30.300 0.137 0.000 1.265 90 R HN -0.062 nan 8.270 nan 0.000 0.537 91 K N 0.665 121.077 120.400 0.020 0.000 1.814 91 K HA -0.128 4.192 4.320 0.000 0.000 0.820 91 K C -1.273 175.440 176.600 0.187 0.000 2.437 91 K CA 0.574 56.907 56.287 0.076 0.000 1.524 91 K CB -0.408 32.100 32.500 0.013 0.000 2.773 91 K HN 0.022 nan 8.250 nan 0.000 0.164 92 D N 1.717 122.270 120.400 0.255 0.000 2.423 92 D HA 0.038 4.678 4.640 0.000 0.000 0.238 92 D C -1.362 174.998 176.300 0.100 0.000 1.142 92 D CA -0.836 53.253 54.000 0.148 0.000 0.884 92 D CB 0.363 41.228 40.800 0.109 0.000 1.199 92 D HN 0.257 nan 8.370 nan 0.000 0.438 93 P HA 0.014 nan 4.420 nan 0.000 0.255 93 P C -0.262 177.082 177.300 0.072 0.000 1.301 93 P CA -0.029 63.108 63.100 0.061 0.000 0.817 93 P CB 0.394 32.120 31.700 0.044 0.000 1.259 94 N N 1.521 120.280 118.700 0.098 0.000 2.445 94 N HA 0.188 4.928 4.740 0.000 0.000 0.264 94 N C 0.260 175.844 175.510 0.122 0.000 1.227 94 N CA 0.083 53.199 53.050 0.110 0.000 0.963 94 N CB 0.934 39.495 38.487 0.124 0.000 1.188 94 N HN 0.002 nan 8.380 nan 0.000 0.491 95 K N 1.110 121.588 120.400 0.129 0.000 2.469 95 K HA 0.485 4.805 4.320 0.000 0.000 0.254 95 K C -0.573 176.122 176.600 0.159 0.000 0.939 95 K CA -0.558 55.804 56.287 0.125 0.000 0.812 95 K CB 1.928 34.472 32.500 0.074 0.000 1.301 95 K HN 0.380 nan 8.250 nan 0.000 0.433 96 L N 1.322 122.651 121.223 0.178 0.000 2.325 96 L HA 0.527 4.867 4.340 0.000 0.000 0.279 96 L C -0.322 176.629 176.870 0.136 0.000 1.054 96 L CA -1.218 53.728 54.840 0.178 0.000 0.804 96 L CB 1.529 43.721 42.059 0.220 0.000 1.200 96 L HN 0.147 nan 8.230 nan 0.000 0.436 97 V N 3.347 123.289 119.914 0.048 0.000 2.398 97 V HA 0.227 4.347 4.120 0.000 0.000 0.282 97 V C -0.407 175.730 176.094 0.073 0.000 1.014 97 V CA -0.473 61.791 62.300 -0.059 0.000 0.838 97 V CB 1.309 32.835 31.823 -0.496 0.000 1.018 97 V HN 0.406 nan 8.190 nan 0.000 0.432 98 F N 5.042 125.016 119.950 0.039 0.000 2.443 98 F HA 0.549 5.076 4.527 0.000 0.000 0.353 98 F C 0.358 176.207 175.800 0.082 0.000 1.101 98 F CA -0.507 57.540 58.000 0.078 0.000 1.226 98 F CB 0.536 39.644 39.000 0.180 0.000 1.140 98 F HN 0.442 nan 8.300 nan 0.000 0.557 99 C N 4.742 123.821 119.300 -0.368 0.000 2.719 99 C HA 0.498 4.958 4.460 0.000 0.000 0.327 99 C C -0.208 174.507 174.990 -0.459 0.000 1.238 99 C CA -0.929 57.927 59.018 -0.270 0.000 1.727 99 C CB 1.808 29.560 27.740 0.021 0.000 2.256 99 C HN 0.754 nan 8.230 nan 0.000 0.489 100 E N 0.416 120.475 120.200 -0.235 0.000 2.214 100 E HA 0.549 4.899 4.350 0.000 0.000 0.274 100 E C -1.240 175.204 176.600 -0.262 0.000 0.977 100 E CA -0.324 55.903 56.400 -0.288 0.000 0.827 100 E CB 1.714 31.286 29.700 -0.213 0.000 1.130 100 E HN 0.429 nan 8.360 nan 0.000 0.394 101 V N 3.524 123.195 119.914 -0.404 0.000 2.435 101 V HA 0.413 4.534 4.120 0.000 0.000 0.290 101 V C -0.666 175.089 176.094 -0.564 0.000 1.030 101 V CA -0.545 61.588 62.300 -0.279 0.000 0.881 101 V CB 0.355 32.140 31.823 -0.064 0.000 0.983 101 V HN 0.500 nan 8.190 nan 0.000 0.445 102 F N 2.400 122.338 119.950 -0.019 0.000 2.551 102 F HA 0.564 5.091 4.527 0.000 0.000 0.316 102 F C 0.645 176.445 175.800 -0.000 0.000 1.089 102 F CA -0.965 57.017 58.000 -0.029 0.000 0.915 102 F CB 1.896 40.879 39.000 -0.029 0.000 1.186 102 F HN 0.360 nan 8.300 nan 0.000 0.456 103 K N 1.118 121.618 120.400 0.167 0.000 2.202 103 K HA 0.040 4.361 4.320 0.000 0.000 0.238 103 K C 0.899 177.619 176.600 0.201 0.000 1.070 103 K CA -0.168 56.196 56.287 0.128 0.000 0.859 103 K CB 0.267 32.805 32.500 0.063 0.000 1.140 103 K HN 0.825 nan 8.250 nan 0.000 0.515 104 Y N 0.413 120.789 120.300 0.127 0.000 2.274 104 Y HA -0.160 4.390 4.550 0.000 0.000 0.290 104 Y C 1.219 177.149 175.900 0.049 0.000 1.145 104 Y CA 1.349 59.557 58.100 0.180 0.000 1.203 104 Y CB -0.552 37.966 38.460 0.097 0.000 0.984 104 Y HN 0.592 nan 8.280 nan 0.000 0.533 105 N N 0.811 118.963 118.700 -0.914 0.000 2.362 105 N HA -0.002 4.738 4.740 0.000 0.000 0.204 105 N C 0.069 175.376 175.510 -0.339 0.000 1.166 105 N CA 0.160 52.799 53.050 -0.685 0.000 0.831 105 N CB -0.424 37.567 38.487 -0.828 0.000 1.008 105 N HN 0.461 nan 8.380 nan 0.000 0.472 106 R N -1.965 118.387 120.500 -0.246 0.000 3.946 106 R HA -0.215 4.125 4.340 0.000 0.000 0.329 106 R C -0.650 175.573 176.300 -0.129 0.000 1.209 106 R CA 0.951 56.917 56.100 -0.224 0.000 0.909 106 R CB -1.758 28.343 30.300 -0.332 0.000 1.355 106 R HN 0.417 nan 8.270 nan 0.000 0.539 107 K N 1.320 121.695 120.400 -0.041 0.000 2.144 107 K HA 0.259 4.579 4.320 0.000 0.000 0.270 107 K C -2.102 174.612 176.600 0.189 0.000 1.005 107 K CA -1.851 54.456 56.287 0.034 0.000 0.932 107 K CB 0.708 33.183 32.500 -0.042 0.000 1.021 107 K HN -0.173 nan 8.250 nan 0.000 0.462 108 P HA -0.045 nan 4.420 nan 0.000 0.266 108 P C -0.993 176.221 177.300 -0.143 0.000 1.195 108 P CA -0.097 62.868 63.100 -0.225 0.000 0.768 108 P CB 0.747 32.247 31.700 -0.333 0.000 0.838 109 A N 3.413 126.113 122.820 -0.201 0.000 2.366 109 A HA 0.076 4.396 4.320 0.000 0.000 0.249 109 A C 1.605 179.163 177.584 -0.044 0.000 1.084 109 A CA -0.279 51.711 52.037 -0.079 0.000 0.794 109 A CB -0.072 18.893 19.000 -0.059 0.000 1.034 109 A HN 0.569 nan 8.150 nan 0.000 0.491 110 E N 0.772 120.977 120.200 0.008 0.000 2.171 110 E HA -0.192 4.158 4.350 0.000 0.000 0.197 110 E C 1.658 178.280 176.600 0.036 0.000 0.997 110 E CA 2.066 58.483 56.400 0.028 0.000 0.810 110 E CB -0.830 28.899 29.700 0.047 0.000 0.738 110 E HN 0.873 nan 8.360 nan 0.000 0.467 111 T N -1.351 113.227 114.554 0.040 0.000 3.086 111 T HA 0.045 4.395 4.350 0.000 0.000 0.250 111 T C 0.756 175.477 174.700 0.034 0.000 1.074 111 T CA -0.348 61.788 62.100 0.061 0.000 0.988 111 T CB -0.197 68.720 68.868 0.082 0.000 0.988 111 T HN -0.144 nan 8.240 nan 0.000 0.530 112 N N 2.083 120.761 118.700 -0.037 0.000 2.671 112 N HA 0.156 4.896 4.740 0.000 0.000 0.274 112 N C 0.673 176.156 175.510 -0.046 0.000 1.188 112 N CA -0.433 52.550 53.050 -0.111 0.000 1.065 112 N CB -0.325 37.981 38.487 -0.301 0.000 1.415 112 N HN 0.451 nan 8.380 nan 0.000 0.511 113 L N 1.531 122.779 121.223 0.042 0.000 2.558 113 L HA 0.122 4.462 4.340 0.000 0.000 0.225 113 L C 2.253 179.080 176.870 -0.071 0.000 1.128 113 L CA 0.063 54.950 54.840 0.078 0.000 0.868 113 L CB -0.096 42.097 42.059 0.223 0.000 1.006 113 L HN 0.453 nan 8.230 nan 0.000 0.454 114 R N 0.082 120.378 120.500 -0.340 0.000 2.066 114 R HA -0.225 4.115 4.340 0.000 0.000 0.232 114 R C 2.336 178.438 176.300 -0.329 0.000 1.131 114 R CA 1.641 57.263 56.100 -0.798 0.000 0.955 114 R CB -0.226 29.459 30.300 -1.024 0.000 0.851 114 R HN 0.279 nan 8.270 nan 0.000 0.432 115 H N -0.095 118.826 119.070 -0.248 0.000 2.267 115 H HA -0.161 4.395 4.556 0.000 0.000 0.291 115 H C 1.650 176.951 175.328 -0.045 0.000 1.094 115 H CA 3.058 59.047 56.048 -0.098 0.000 1.227 115 H CB -0.391 29.336 29.762 -0.058 0.000 1.351 115 H HN 0.201 nan 8.280 nan 0.000 0.483 116 T N -0.921 113.614 114.554 -0.032 0.000 2.812 116 T HA -0.186 4.164 4.350 0.000 0.000 0.264 116 T C 2.407 177.079 174.700 -0.047 0.000 1.042 116 T CA 1.085 63.164 62.100 -0.035 0.000 1.140 116 T CB -1.011 67.900 68.868 0.071 0.000 0.870 116 T HN 0.572 nan 8.240 nan 0.000 0.445 117 C N 1.865 121.140 119.300 -0.042 0.000 2.413 117 C HA -0.090 4.370 4.460 0.000 0.000 0.276 117 C C 2.783 177.757 174.990 -0.027 0.000 1.236 117 C CA 1.444 60.456 59.018 -0.009 0.000 1.735 117 C CB -0.897 26.852 27.740 0.015 0.000 2.031 117 C HN 0.569 nan 8.230 nan 0.000 0.474 118 K N 0.901 121.246 120.400 -0.092 0.000 2.034 118 K HA -0.225 4.095 4.320 0.000 0.000 0.214 118 K C 2.227 178.796 176.600 -0.052 0.000 1.051 118 K CA 2.085 58.334 56.287 -0.062 0.000 0.931 118 K CB -0.605 31.835 32.500 -0.100 0.000 0.715 118 K HN 0.559 nan 8.250 nan 0.000 0.446 119 R N -0.130 120.309 120.500 -0.102 0.000 2.103 119 R HA -0.111 4.229 4.340 0.000 0.000 0.234 119 R C 2.293 178.548 176.300 -0.075 0.000 1.132 119 R CA 2.093 58.136 56.100 -0.095 0.000 0.925 119 R CB -0.532 29.697 30.300 -0.119 0.000 0.842 119 R HN 0.248 nan 8.270 nan 0.000 0.430 120 I N 0.599 121.129 120.570 -0.067 0.000 2.248 120 I HA -0.311 3.859 4.170 0.000 0.000 0.248 120 I C 2.241 178.355 176.117 -0.005 0.000 1.107 120 I CA 1.528 62.789 61.300 -0.065 0.000 1.373 120 I CB -0.812 37.182 38.000 -0.010 0.000 1.055 120 I HN 0.313 nan 8.210 nan 0.000 0.418 121 M N -0.037 119.587 119.600 0.040 0.000 2.200 121 M HA -0.144 4.336 4.480 0.000 0.000 0.265 121 M C 1.788 178.123 176.300 0.058 0.000 1.066 121 M CA 1.383 56.739 55.300 0.095 0.000 1.127 121 M CB -1.130 31.555 32.600 0.141 0.000 1.379 121 M HN 0.182 nan 8.290 nan 0.000 0.420 122 D N 0.249 120.661 120.400 0.020 0.000 2.144 122 D HA -0.093 4.547 4.640 0.000 0.000 0.200 122 D C 2.014 178.305 176.300 -0.016 0.000 0.978 122 D CA 1.096 55.099 54.000 0.006 0.000 0.833 122 D CB -0.241 40.554 40.800 -0.008 0.000 0.961 122 D HN 0.351 nan 8.370 nan 0.000 0.470 123 M N 0.265 119.840 119.600 -0.043 0.000 2.346 123 M HA -0.106 4.374 4.480 0.000 0.000 0.263 123 M C 1.476 177.752 176.300 -0.040 0.000 1.064 123 M CA 0.894 56.156 55.300 -0.065 0.000 1.083 123 M CB 0.255 32.770 32.600 -0.142 0.000 1.399 123 M HN -0.023 nan 8.290 nan 0.000 0.435 124 V N -4.028 115.878 119.914 -0.014 0.000 3.159 124 V HA 0.202 4.322 4.120 0.000 0.000 0.333 124 V C 1.541 177.610 176.094 -0.042 0.000 1.424 124 V CA 0.243 62.538 62.300 -0.009 0.000 1.125 124 V CB -0.619 31.231 31.823 0.044 0.000 1.075 124 V HN 0.330 nan 8.190 nan 0.000 0.482 125 S N 1.967 117.636 115.700 -0.052 0.000 2.419 125 S HA -0.245 4.225 4.470 0.000 0.000 0.235 125 S C 1.478 175.873 174.600 -0.341 0.000 1.019 125 S CA 2.085 60.228 58.200 -0.095 0.000 0.982 125 S CB -0.945 62.238 63.200 -0.029 0.000 0.789 125 S HN 0.766 nan 8.310 nan 0.000 0.490 126 N N 2.276 120.798 118.700 -0.297 0.000 2.309 126 N HA -0.064 4.676 4.740 0.000 0.000 0.182 126 N C 1.581 176.807 175.510 -0.475 0.000 1.018 126 N CA 1.069 53.879 53.050 -0.400 0.000 0.876 126 N CB -0.416 37.967 38.487 -0.174 0.000 0.972 126 N HN 0.618 nan 8.380 nan 0.000 0.434 127 Q N 0.148 119.766 119.800 -0.303 0.000 2.444 127 Q HA 0.048 4.388 4.340 0.000 0.000 0.206 127 Q C -0.532 175.366 176.000 -0.169 0.000 0.948 127 Q CA -0.016 55.666 55.803 -0.202 0.000 0.946 127 Q CB -0.109 28.563 28.738 -0.111 0.000 1.027 127 Q HN 0.460 nan 8.270 nan 0.000 0.513 128 H N 0.473 119.506 119.070 -0.062 0.000 2.514 128 H HA -0.090 4.466 4.556 0.000 0.000 0.318 128 H C -2.419 172.829 175.328 -0.134 0.000 0.994 128 H CA 0.240 56.251 56.048 -0.061 0.000 1.056 128 H CB -1.300 28.373 29.762 -0.149 0.000 1.621 128 H HN 0.326 nan 8.280 nan 0.000 0.360 129 P HA 0.077 nan 4.420 nan 0.000 0.281 129 P C -0.086 177.336 177.300 0.203 0.000 1.252 129 P CA -0.042 63.106 63.100 0.080 0.000 0.778 129 P CB 0.643 32.472 31.700 0.216 0.000 0.895 130 W N 3.646 124.795 121.300 -0.252 0.000 2.587 130 W HA 0.483 5.143 4.660 0.000 0.000 0.324 130 W C -0.692 175.611 176.519 -0.359 0.000 1.040 130 W CA -0.315 56.911 57.345 -0.199 0.000 1.222 130 W CB 0.639 30.037 29.460 -0.104 0.000 1.381 130 W HN 0.246 nan 8.180 nan 0.000 0.483 131 F N 1.138 121.252 119.950 0.273 0.000 2.579 131 F HA 0.824 5.351 4.527 0.000 0.000 0.324 131 F C 0.834 176.638 175.800 0.007 0.000 1.058 131 F CA -1.133 56.951 58.000 0.140 0.000 0.944 131 F CB 2.136 41.179 39.000 0.071 0.000 1.245 131 F HN 0.305 nan 8.300 nan 0.000 0.477 132 G N 1.617 110.519 108.800 0.170 0.000 2.638 132 G HA2 0.694 4.654 3.960 0.000 0.000 0.302 132 G HA3 0.694 4.654 3.960 0.000 0.000 0.302 132 G C -1.625 173.282 174.900 0.012 0.000 1.365 132 G CA -0.799 44.318 45.100 0.028 0.000 0.987 132 G HN 0.464 nan 8.290 nan 0.000 0.495 133 M N 1.187 120.766 119.600 -0.035 0.000 2.395 133 M HA 0.355 4.835 4.480 0.000 0.000 0.307 133 M C -0.781 175.451 176.300 -0.112 0.000 1.091 133 M CA -0.541 54.707 55.300 -0.087 0.000 0.919 133 M CB 3.176 35.678 32.600 -0.162 0.000 1.662 133 M HN 0.436 nan 8.290 nan 0.000 0.440 134 E N 2.418 122.546 120.200 -0.121 0.000 2.028 134 E HA 0.176 4.526 4.350 0.000 0.000 0.266 134 E C -0.860 175.560 176.600 -0.300 0.000 0.962 134 E CA -0.453 55.849 56.400 -0.164 0.000 0.784 134 E CB 0.990 30.634 29.700 -0.093 0.000 1.114 134 E HN 0.319 nan 8.360 nan 0.000 0.414 135 Q N 3.290 122.806 119.800 -0.473 0.000 2.344 135 Q HA 0.058 4.398 4.340 0.000 0.000 0.253 135 Q C -0.812 174.925 176.000 -0.438 0.000 1.050 135 Q CA 0.275 55.701 55.803 -0.628 0.000 0.912 135 Q CB 0.410 28.463 28.738 -1.142 0.000 1.258 135 Q HN 0.331 nan 8.270 nan 0.000 0.443 136 E N 3.478 123.543 120.200 -0.226 0.000 2.242 136 E HA 0.457 4.807 4.350 0.000 0.000 0.275 136 E C -1.035 175.656 176.600 0.153 0.000 1.002 136 E CA -0.733 55.617 56.400 -0.083 0.000 0.841 136 E CB 1.068 30.691 29.700 -0.129 0.000 1.109 136 E HN 0.656 nan 8.360 nan 0.000 0.394 137 Y N -2.213 118.113 120.300 0.044 0.000 2.656 137 Y HA 0.542 5.092 4.550 0.000 0.000 0.334 137 Y C -1.140 174.792 175.900 0.053 0.000 1.179 137 Y CA -1.118 57.036 58.100 0.089 0.000 1.050 137 Y CB 1.259 39.796 38.460 0.127 0.000 1.308 137 Y HN 0.214 nan 8.280 nan 0.000 0.456 138 T N 3.238 117.843 114.554 0.085 0.000 2.841 138 T HA 0.538 4.888 4.350 0.000 0.000 0.283 138 T C -0.768 173.964 174.700 0.054 0.000 1.000 138 T CA -0.695 61.403 62.100 -0.003 0.000 0.977 138 T CB 1.293 70.109 68.868 -0.086 0.000 0.979 138 T HN 0.635 nan 8.240 nan 0.000 0.446 139 L N 4.017 125.291 121.223 0.085 0.000 2.290 139 L HA 0.524 4.864 4.340 0.000 0.000 0.284 139 L C 0.005 176.883 176.870 0.013 0.000 1.078 139 L CA -0.486 54.396 54.840 0.070 0.000 0.815 139 L CB 0.574 42.707 42.059 0.122 0.000 1.162 139 L HN 0.373 nan 8.230 nan 0.000 0.435 140 M N 2.114 121.696 119.600 -0.029 0.000 2.535 140 M HA 0.422 4.902 4.480 0.000 0.000 0.314 140 M C 0.316 176.630 176.300 0.024 0.000 1.153 140 M CA -0.422 54.846 55.300 -0.052 0.000 0.924 140 M CB 1.773 34.308 32.600 -0.109 0.000 1.710 140 M HN 0.559 nan 8.290 nan 0.000 0.451 141 G N 0.673 109.517 108.800 0.074 0.000 2.634 141 G HA2 0.311 4.272 3.960 0.000 0.000 0.255 141 G HA3 0.311 4.272 3.960 0.000 0.000 0.255 141 G C 0.898 175.814 174.900 0.026 0.000 1.205 141 G CA -0.071 45.093 45.100 0.107 0.000 0.884 141 G HN 0.851 nan 8.290 nan 0.000 0.549 142 T N -2.050 112.518 114.554 0.024 0.000 3.051 142 T HA -0.131 4.219 4.350 0.000 0.000 0.269 142 T C 1.403 176.099 174.700 -0.007 0.000 1.127 142 T CA 1.513 63.610 62.100 -0.005 0.000 1.107 142 T CB -0.158 68.707 68.868 -0.005 0.000 0.898 142 T HN 0.544 nan 8.240 nan 0.000 0.517 143 D N 0.945 121.348 120.400 0.005 0.000 2.363 143 D HA 0.203 4.843 4.640 0.000 0.000 0.226 143 D C 1.708 177.999 176.300 -0.015 0.000 1.020 143 D CA 0.520 54.515 54.000 -0.008 0.000 0.892 143 D CB -0.933 39.861 40.800 -0.011 0.000 0.900 143 D HN 0.556 nan 8.370 nan 0.000 0.531 144 G N -0.299 108.488 108.800 -0.023 0.000 2.184 144 G HA2 -0.322 3.638 3.960 0.000 0.000 0.264 144 G HA3 -0.322 3.638 3.960 0.000 0.000 0.264 144 G C 0.011 174.877 174.900 -0.057 0.000 0.975 144 G CA 0.392 45.464 45.100 -0.048 0.000 0.642 144 G HN 0.693 nan 8.290 nan 0.000 0.536 145 H N 1.758 120.724 119.070 -0.173 0.000 2.487 145 H HA 0.542 5.099 4.556 0.000 0.000 0.333 145 H C -2.193 172.934 175.328 -0.336 0.000 1.114 145 H CA -1.639 54.248 56.048 -0.267 0.000 1.310 145 H CB 1.190 30.833 29.762 -0.197 0.000 1.462 145 H HN 0.086 nan 8.280 nan 0.000 0.516 146 P HA -0.095 nan 4.420 nan 0.000 0.264 146 P C -0.616 176.409 177.300 -0.459 0.000 1.183 146 P CA 0.209 62.759 63.100 -0.918 0.000 0.763 146 P CB 0.020 30.457 31.700 -2.106 0.000 0.807 147 F N 3.221 123.020 119.950 -0.252 0.000 2.602 147 F HA 0.282 4.809 4.527 0.000 0.000 0.385 147 F C 1.545 177.382 175.800 0.062 0.000 1.063 147 F CA 1.692 59.655 58.000 -0.061 0.000 1.233 147 F CB -0.386 38.608 39.000 -0.011 0.000 1.067 147 F HN 0.681 nan 8.300 nan 0.000 0.564 148 G N 3.603 111.838 108.800 -0.941 0.000 2.162 148 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 148 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 148 G C -0.087 174.531 174.900 -0.469 0.000 0.976 148 G CA -0.053 44.472 45.100 -0.958 0.000 0.655 148 G HN 0.653 nan 8.290 nan 0.000 0.533 149 W N 1.057 122.127 121.300 -0.383 0.000 2.161 149 W HA 0.574 5.234 4.660 0.000 0.000 0.344 149 W C -1.632 174.799 176.519 -0.148 0.000 1.262 149 W CA -2.064 55.143 57.345 -0.229 0.000 1.270 149 W CB -0.205 29.023 29.460 -0.386 0.000 1.126 149 W HN 0.001 nan 8.180 nan 0.000 0.598 150 P HA 0.017 nan 4.420 nan 0.000 0.271 150 P C -0.260 177.104 177.300 0.107 0.000 1.218 150 P CA -0.267 62.863 63.100 0.050 0.000 0.780 150 P CB 0.672 32.386 31.700 0.023 0.000 0.901 151 S N 2.998 118.703 115.700 0.008 0.000 2.629 151 S HA -0.029 4.441 4.470 0.000 0.000 0.302 151 S C 0.552 175.059 174.600 -0.154 0.000 1.244 151 S CA 0.259 58.413 58.200 -0.077 0.000 1.098 151 S CB -1.379 61.781 63.200 -0.067 0.000 0.858 151 S HN 0.480 nan 8.310 nan 0.000 0.502 152 N N 1.970 120.430 118.700 -0.401 0.000 2.725 152 N HA -0.153 4.588 4.740 0.000 0.000 0.249 152 N C -0.097 175.287 175.510 -0.209 0.000 1.103 152 N CA 1.375 54.197 53.050 -0.379 0.000 0.707 152 N CB -1.343 37.031 38.487 -0.188 0.000 1.043 152 N HN 0.754 nan 8.380 nan 0.000 0.553 153 G N -1.933 106.790 108.800 -0.128 0.000 2.870 153 G HA2 0.749 4.709 3.960 0.000 0.000 0.299 153 G HA3 0.749 4.709 3.960 0.000 0.000 0.299 153 G C -1.444 173.285 174.900 -0.285 0.000 1.324 153 G CA -0.752 44.295 45.100 -0.087 0.000 0.808 153 G HN 0.011 nan 8.290 nan 0.000 0.535 154 F N 1.011 121.004 119.950 0.073 0.000 2.551 154 F HA 0.570 5.097 4.527 0.000 0.000 0.316 154 F C -1.777 173.888 175.800 -0.225 0.000 1.089 154 F CA -1.638 56.263 58.000 -0.165 0.000 0.915 154 F CB 2.345 41.367 39.000 0.038 0.000 1.186 154 F HN 0.213 nan 8.300 nan 0.000 0.456 155 P HA 0.225 nan 4.420 nan 0.000 0.277 155 P C 0.063 177.426 177.300 0.105 0.000 1.276 155 P CA -0.312 62.688 63.100 -0.166 0.000 0.788 155 P CB 0.428 31.858 31.700 -0.449 0.000 1.114 156 G N 0.052 108.959 108.800 0.179 0.000 2.699 156 G HA2 0.322 4.282 3.960 0.000 0.000 0.246 156 G HA3 0.322 4.282 3.960 0.000 0.000 0.246 156 G C -2.372 172.689 174.900 0.269 0.000 1.219 156 G CA -0.695 44.519 45.100 0.189 0.000 0.866 156 G HN 0.362 nan 8.290 nan 0.000 0.572 157 P HA 0.129 nan 4.420 nan 0.000 0.272 157 P C -0.024 177.312 177.300 0.060 0.000 1.230 157 P CA -0.315 62.761 63.100 -0.040 0.000 0.788 157 P CB 0.485 32.108 31.700 -0.127 0.000 0.949 158 Q N 0.099 119.876 119.800 -0.038 0.000 2.479 158 Q HA 0.321 4.661 4.340 0.000 0.000 0.267 158 Q C 1.053 177.042 176.000 -0.019 0.000 1.071 158 Q CA 1.057 56.933 55.803 0.123 0.000 0.935 158 Q CB -0.082 28.683 28.738 0.046 0.000 1.295 158 Q HN 0.832 nan 8.270 nan 0.000 0.476 159 G N 1.097 109.872 108.800 -0.042 0.000 4.025 159 G HA2 -0.161 3.799 3.960 0.000 0.000 0.195 159 G HA3 -0.161 3.799 3.960 0.000 0.000 0.195 159 G C -1.690 173.094 174.900 -0.192 0.000 1.546 159 G CA -0.124 44.906 45.100 -0.116 0.000 1.007 159 G HN 0.596 nan 8.290 nan 0.000 0.388 160 P HA 0.280 nan 4.420 nan 0.000 0.245 160 P C 0.887 177.932 177.300 -0.425 0.000 1.206 160 P CA 0.600 63.426 63.100 -0.456 0.000 0.781 160 P CB -0.147 31.192 31.700 -0.601 0.000 0.994 161 Y N -2.386 117.884 120.300 -0.049 0.000 2.436 161 Y HA 0.075 4.625 4.550 0.000 0.000 0.288 161 Y C 1.199 177.026 175.900 -0.121 0.000 1.112 161 Y CA -0.621 57.404 58.100 -0.125 0.000 1.220 161 Y CB -0.979 37.374 38.460 -0.179 0.000 1.073 161 Y HN -0.192 nan 8.280 nan 0.000 0.552 162 Y N 1.479 121.760 120.300 -0.030 0.000 2.865 162 Y HA -0.084 4.466 4.550 0.000 0.000 0.338 162 Y C 0.835 176.684 175.900 -0.083 0.000 1.269 162 Y CA -0.445 57.611 58.100 -0.073 0.000 1.585 162 Y CB -0.136 38.300 38.460 -0.041 0.000 1.224 162 Y HN 0.380 nan 8.280 nan 0.000 0.554 163 C N 4.271 123.244 119.300 -0.545 0.000 4.165 163 C HA -0.205 4.255 4.460 0.000 0.000 0.299 163 C C 1.259 176.134 174.990 -0.191 0.000 1.445 163 C CA 0.520 59.290 59.018 -0.414 0.000 2.029 163 C CB -2.506 24.927 27.740 -0.511 0.000 1.288 163 C HN 1.244 nan 8.230 nan 0.000 0.752 164 G N -0.696 108.011 108.800 -0.155 0.000 2.539 164 G HA2 0.500 4.460 3.960 0.000 0.000 0.258 164 G HA3 0.500 4.460 3.960 0.000 0.000 0.258 164 G C -0.590 174.304 174.900 -0.010 0.000 1.202 164 G CA 0.309 45.368 45.100 -0.069 0.000 0.851 164 G HN 0.894 nan 8.290 nan 0.000 0.556 165 V N 0.174 120.100 119.914 0.020 0.000 2.876 165 V HA 0.928 5.048 4.120 0.000 0.000 0.312 165 V C 0.324 176.460 176.094 0.069 0.000 1.085 165 V CA 0.959 63.296 62.300 0.061 0.000 0.945 165 V CB 1.472 33.325 31.823 0.049 0.000 1.017 165 V HN 2.270 nan 8.190 nan 0.000 0.428 166 G N 3.578 112.437 108.800 0.099 0.000 2.617 166 G HA2 0.352 4.312 3.960 0.000 0.000 0.686 166 G HA3 0.352 4.312 3.960 0.000 0.000 0.686 166 G C 0.515 175.502 174.900 0.145 0.000 1.214 166 G CA -0.125 45.035 45.100 0.100 0.000 0.796 166 G HN 1.937 nan 8.290 nan 0.000 0.654 167 A N 0.221 123.122 122.820 0.134 0.000 1.978 167 A HA 0.010 4.330 4.320 0.000 0.000 0.220 167 A C 1.997 179.718 177.584 0.228 0.000 1.170 167 A CA 2.581 54.715 52.037 0.161 0.000 0.636 167 A CB -0.375 18.687 19.000 0.104 0.000 0.810 167 A HN 1.457 nan 8.150 nan 0.000 0.448 168 D N -1.832 118.690 120.400 0.204 0.000 2.340 168 D HA 0.093 4.733 4.640 0.000 0.000 0.220 168 D C 1.188 177.684 176.300 0.326 0.000 1.039 168 D CA 0.659 54.817 54.000 0.263 0.000 0.866 168 D CB 0.179 41.071 40.800 0.153 0.000 0.913 168 D HN 0.350 nan 8.370 nan 0.000 0.523 169 K N -0.059 120.498 120.400 0.262 0.000 2.380 169 K HA 0.410 4.730 4.320 0.000 0.000 0.200 169 K C 0.219 176.882 176.600 0.105 0.000 1.201 169 K CA 0.684 57.080 56.287 0.183 0.000 0.916 169 K CB 1.068 33.612 32.500 0.073 0.000 1.187 169 K HN 0.077 nan 8.250 nan 0.000 0.498 170 A N 1.218 124.154 122.820 0.192 0.000 2.328 170 A HA 0.448 4.768 4.320 0.000 0.000 0.318 170 A C -1.325 176.574 177.584 0.524 0.000 1.347 170 A CA -0.502 51.664 52.037 0.215 0.000 0.842 170 A CB -0.126 19.044 19.000 0.283 0.000 1.148 170 A HN 0.230 nan 8.150 nan 0.000 0.499 171 Y N 1.182 121.698 120.300 0.360 0.000 2.365 171 Y HA 0.416 4.966 4.550 0.000 0.000 0.340 171 Y C 1.471 177.729 175.900 0.598 0.000 1.016 171 Y CA 0.210 58.559 58.100 0.415 0.000 1.196 171 Y CB 1.289 39.945 38.460 0.325 0.000 1.167 171 Y HN 1.059 nan 8.280 nan 0.000 0.509 172 G N 2.915 112.064 108.800 0.581 0.000 2.149 172 G HA2 -0.311 3.649 3.960 0.000 0.000 0.235 172 G HA3 -0.311 3.649 3.960 0.000 0.000 0.235 172 G C 1.036 175.808 174.900 -0.212 0.000 1.018 172 G CA 0.328 45.527 45.100 0.164 0.000 0.728 172 G HN 0.796 nan 8.290 nan 0.000 0.508 173 R N 0.213 120.654 120.500 -0.098 0.000 2.120 173 R HA -0.109 4.231 4.340 0.000 0.000 0.234 173 R C 2.072 178.137 176.300 -0.392 0.000 1.123 173 R CA 1.814 57.684 56.100 -0.382 0.000 0.975 173 R CB -0.342 29.945 30.300 -0.021 0.000 0.866 173 R HN 0.507 nan 8.270 nan 0.000 0.446 174 D N 0.652 120.855 120.400 -0.329 0.000 2.149 174 D HA -0.227 4.413 4.640 0.000 0.000 0.194 174 D C 1.874 177.864 176.300 -0.516 0.000 1.001 174 D CA 1.488 55.254 54.000 -0.391 0.000 0.849 174 D CB -0.212 40.266 40.800 -0.535 0.000 0.939 174 D HN 0.261 nan 8.370 nan 0.000 0.449 175 I N 0.888 121.022 120.570 -0.727 0.000 2.127 175 I HA -0.247 3.923 4.170 0.000 0.000 0.241 175 I C 2.650 178.614 176.117 -0.255 0.000 1.075 175 I CA 0.762 61.761 61.300 -0.501 0.000 1.334 175 I CB -0.592 37.122 38.000 -0.477 0.000 1.040 175 I HN -0.120 nan 8.210 nan 0.000 0.405 176 V N 0.379 120.055 119.914 -0.396 0.000 2.255 176 V HA -0.287 3.833 4.120 0.000 0.000 0.247 176 V C 2.507 178.590 176.094 -0.020 0.000 1.051 176 V CA 1.914 64.067 62.300 -0.246 0.000 1.018 176 V CB -0.800 30.675 31.823 -0.580 0.000 0.641 176 V HN 0.423 nan 8.190 nan 0.000 0.445 177 E N 0.294 120.448 120.200 -0.078 0.000 2.085 177 E HA -0.206 4.145 4.350 0.000 0.000 0.194 177 E C 2.338 178.969 176.600 0.051 0.000 0.994 177 E CA 1.637 58.040 56.400 0.004 0.000 0.801 177 E CB -0.449 29.230 29.700 -0.035 0.000 0.743 177 E HN 0.607 nan 8.360 nan 0.000 0.453 178 A N 1.094 123.949 122.820 0.058 0.000 1.897 178 A HA -0.180 4.140 4.320 0.000 0.000 0.215 178 A C 2.130 179.760 177.584 0.077 0.000 1.181 178 A CA 1.495 53.589 52.037 0.097 0.000 0.620 178 A CB -0.797 18.339 19.000 0.227 0.000 0.821 178 A HN 0.354 nan 8.150 nan 0.000 0.443 179 H N -2.085 116.973 119.070 -0.021 0.000 2.319 179 H HA -0.227 4.329 4.556 0.000 0.000 0.299 179 H C 1.982 177.254 175.328 -0.094 0.000 1.092 179 H CA 2.295 58.282 56.048 -0.102 0.000 1.302 179 H CB -0.391 29.258 29.762 -0.188 0.000 1.373 179 H HN 0.623 nan 8.280 nan 0.000 0.497 180 Y N 1.171 121.367 120.300 -0.173 0.000 2.081 180 Y HA -0.266 4.284 4.550 0.000 0.000 0.280 180 Y C 2.869 178.645 175.900 -0.208 0.000 1.163 180 Y CA 1.509 59.487 58.100 -0.204 0.000 1.135 180 Y CB 0.081 38.506 38.460 -0.059 0.000 0.970 180 Y HN 0.152 nan 8.280 nan 0.000 0.498 181 R N 0.044 120.601 120.500 0.094 0.000 2.092 181 R HA -0.134 4.206 4.340 0.000 0.000 0.231 181 R C 2.402 178.669 176.300 -0.054 0.000 1.119 181 R CA 1.061 57.170 56.100 0.015 0.000 0.970 181 R CB -1.329 28.957 30.300 -0.023 0.000 0.864 181 R HN 0.462 nan 8.270 nan 0.000 0.440 182 A N 0.878 123.610 122.820 -0.148 0.000 1.892 182 A HA -0.218 4.102 4.320 0.000 0.000 0.218 182 A C 2.674 180.114 177.584 -0.240 0.000 1.188 182 A CA 1.831 53.718 52.037 -0.250 0.000 0.631 182 A CB -1.032 17.782 19.000 -0.309 0.000 0.822 182 A HN 0.401 nan 8.150 nan 0.000 0.447 183 C N -0.856 118.234 119.300 -0.351 0.000 2.436 183 C HA -0.088 4.372 4.460 0.000 0.000 0.277 183 C C 2.645 177.547 174.990 -0.146 0.000 1.241 183 C CA 1.034 59.843 59.018 -0.348 0.000 1.721 183 C CB -1.606 25.806 27.740 -0.546 0.000 2.043 183 C HN 0.647 nan 8.230 nan 0.000 0.472 184 L N -0.490 120.705 121.223 -0.047 0.000 1.978 184 L HA -0.279 4.061 4.340 0.000 0.000 0.218 184 L C 2.514 179.409 176.870 0.043 0.000 1.075 184 L CA 2.357 57.216 54.840 0.033 0.000 0.767 184 L CB -1.008 41.103 42.059 0.086 0.000 0.890 184 L HN 0.426 nan 8.230 nan 0.000 0.434 185 Y N 0.396 120.649 120.300 -0.079 0.000 2.165 185 Y HA -0.301 4.249 4.550 0.000 0.000 0.286 185 Y C 2.470 178.336 175.900 -0.057 0.000 1.155 185 Y CA 1.538 59.595 58.100 -0.072 0.000 1.164 185 Y CB -0.192 38.205 38.460 -0.105 0.000 0.978 185 Y HN 0.149 nan 8.280 nan 0.000 0.513 186 A N -0.411 122.461 122.820 0.087 0.000 2.015 186 A HA 0.137 4.457 4.320 0.000 0.000 0.219 186 A C 1.883 179.538 177.584 0.118 0.000 1.163 186 A CA 1.381 53.453 52.037 0.058 0.000 0.646 186 A CB -1.285 17.675 19.000 -0.067 0.000 0.806 186 A HN 1.035 nan 8.150 nan 0.000 0.448 187 G N -1.535 107.303 108.800 0.064 0.000 2.141 187 G HA2 -0.131 3.829 3.960 0.000 0.000 0.195 187 G HA3 -0.131 3.829 3.960 0.000 0.000 0.195 187 G C -0.092 174.933 174.900 0.208 0.000 1.012 187 G CA -0.021 45.164 45.100 0.142 0.000 0.696 187 G HN 0.284 nan 8.290 nan 0.000 0.508 188 I N 0.139 120.708 120.570 -0.002 0.000 2.581 188 I HA 0.243 4.413 4.170 0.000 0.000 0.288 188 I C 1.003 177.199 176.117 0.132 0.000 1.047 188 I CA -0.323 60.942 61.300 -0.058 0.000 1.374 188 I CB 1.476 39.276 38.000 -0.333 0.000 1.423 188 I HN 0.118 nan 8.210 nan 0.000 0.549 189 K N 6.417 127.026 120.400 0.349 0.000 2.187 189 K HA 0.278 4.598 4.320 0.000 0.000 0.242 189 K C -0.192 176.420 176.600 0.019 0.000 1.179 189 K CA -0.150 56.198 56.287 0.103 0.000 1.097 189 K CB -0.200 32.264 32.500 -0.060 0.000 1.634 189 K HN 0.478 nan 8.250 nan 0.000 0.335 190 I N 2.033 122.582 120.570 -0.035 0.000 2.352 190 I HA 0.147 4.317 4.170 0.000 0.000 0.290 190 I C 0.702 176.779 176.117 -0.065 0.000 1.036 190 I CA 0.038 61.264 61.300 -0.122 0.000 1.336 190 I CB 1.293 39.081 38.000 -0.354 0.000 1.407 190 I HN 0.585 nan 8.210 nan 0.000 0.497 191 A N 5.515 128.315 122.820 -0.033 0.000 2.030 191 A HA 0.590 4.911 4.320 0.000 0.000 0.215 191 A C 0.977 178.609 177.584 0.080 0.000 1.164 191 A CA 0.881 52.932 52.037 0.023 0.000 0.697 191 A CB -0.237 18.769 19.000 0.010 0.000 0.827 191 A HN 0.946 nan 8.150 nan 0.000 0.457 192 G N -2.499 106.320 108.800 0.031 0.000 2.344 192 G HA2 0.519 4.480 3.960 0.000 0.000 0.282 192 G HA3 0.519 4.480 3.960 0.000 0.000 0.282 192 G C -0.810 174.151 174.900 0.102 0.000 1.281 192 G CA 0.282 45.473 45.100 0.152 0.000 0.877 192 G HN 1.099 nan 8.290 nan 0.000 0.494 193 T N -1.172 113.519 114.554 0.228 0.000 2.770 193 T HA 0.646 4.996 4.350 0.000 0.000 0.323 193 T C -1.468 173.378 174.700 0.244 0.000 1.683 193 T CA -0.507 61.750 62.100 0.262 0.000 1.024 193 T CB 1.698 70.781 68.868 0.359 0.000 1.557 193 T HN 2.001 nan 8.240 nan 0.000 0.494 194 N N -0.596 118.250 118.700 0.244 0.000 2.745 194 N HA 0.516 5.256 4.740 0.000 0.000 0.256 194 N C -1.174 174.388 175.510 0.086 0.000 1.268 194 N CA -0.928 52.199 53.050 0.128 0.000 0.887 194 N CB 1.757 40.212 38.487 -0.054 0.000 1.575 194 N HN 1.108 nan 8.380 nan 0.000 0.496 195 A N 0.754 123.434 122.820 -0.233 0.000 2.450 195 A HA 0.300 4.620 4.320 0.000 0.000 0.255 195 A C 0.472 177.756 177.584 -0.501 0.000 1.096 195 A CA -0.105 51.405 52.037 -0.878 0.000 0.778 195 A CB 0.169 18.494 19.000 -1.125 0.000 1.031 195 A HN 0.617 nan 8.150 nan 0.000 0.494 196 E N 1.198 121.134 120.200 -0.440 0.000 2.602 196 E HA 0.234 4.584 4.350 0.000 0.000 0.255 196 E C 1.528 178.123 176.600 -0.007 0.000 1.268 196 E CA -0.465 55.864 56.400 -0.117 0.000 1.007 196 E CB 0.858 30.493 29.700 -0.109 0.000 1.208 196 E HN 0.320 nan 8.360 nan 0.000 0.584 197 V N 0.542 120.531 119.914 0.125 0.000 2.343 197 V HA -0.159 3.961 4.120 0.000 0.000 0.247 197 V C 1.590 177.793 176.094 0.181 0.000 1.051 197 V CA 1.361 63.758 62.300 0.163 0.000 1.036 197 V CB -0.257 31.627 31.823 0.102 0.000 0.654 197 V HN 0.547 nan 8.190 nan 0.000 0.451 198 M N 2.800 122.477 119.600 0.129 0.000 2.185 198 M HA 0.295 4.775 4.480 0.000 0.000 0.357 198 M C -2.414 173.845 176.300 -0.068 0.000 1.260 198 M CA -1.798 53.605 55.300 0.172 0.000 1.124 198 M CB 1.432 34.182 32.600 0.250 0.000 1.600 198 M HN -0.022 nan 8.290 nan 0.000 0.467 199 P HA 0.091 nan 4.420 nan 0.000 0.269 199 P C -0.204 177.031 177.300 -0.108 0.000 1.209 199 P CA 0.802 63.506 63.100 -0.659 0.000 0.776 199 P CB 0.776 31.602 31.700 -1.455 0.000 0.876 200 A N 0.689 123.442 122.820 -0.111 0.000 3.396 200 A HA -0.245 4.075 4.320 0.000 0.000 0.267 200 A C 0.510 178.151 177.584 0.095 0.000 1.139 200 A CA 1.295 53.473 52.037 0.235 0.000 1.115 200 A CB -2.628 16.583 19.000 0.352 0.000 1.133 200 A HN 0.677 nan 8.150 nan 0.000 0.920 201 Q N -1.217 118.470 119.800 -0.190 0.000 2.282 201 Q HA 0.566 4.906 4.340 0.000 0.000 0.260 201 Q C -0.922 174.762 176.000 -0.527 0.000 0.964 201 Q CA -0.677 54.984 55.803 -0.236 0.000 0.880 201 Q CB 0.861 29.506 28.738 -0.156 0.000 1.286 201 Q HN 0.525 nan 8.270 nan 0.000 0.445 202 W N 1.319 122.282 121.300 -0.562 0.000 3.032 202 W HA 0.489 5.150 4.660 0.000 0.000 0.341 202 W C -0.734 175.443 176.519 -0.570 0.000 1.202 202 W CA -0.588 56.433 57.345 -0.540 0.000 1.132 202 W CB 1.632 30.771 29.460 -0.536 0.000 1.465 202 W HN 0.557 nan 8.180 nan 0.000 0.576 203 E N 1.049 121.287 120.200 0.064 0.000 2.317 203 E HA 0.609 4.959 4.350 0.000 0.000 0.270 203 E C -1.670 175.078 176.600 0.247 0.000 0.885 203 E CA -0.850 55.578 56.400 0.047 0.000 0.760 203 E CB 1.920 31.614 29.700 -0.010 0.000 1.227 203 E HN 0.270 nan 8.360 nan 0.000 0.434 204 F N 0.336 120.393 119.950 0.179 0.000 2.576 204 F HA 0.584 5.112 4.527 0.000 0.000 0.313 204 F C -1.048 174.750 175.800 -0.004 0.000 1.078 204 F CA -1.023 57.019 58.000 0.068 0.000 0.921 204 F CB 1.201 40.234 39.000 0.056 0.000 1.232 204 F HN 0.188 nan 8.300 nan 0.000 0.459 205 Q N 3.105 123.014 119.800 0.181 0.000 2.271 205 Q HA 0.603 4.943 4.340 0.000 0.000 0.258 205 Q C -1.004 175.067 176.000 0.119 0.000 0.936 205 Q CA -0.467 55.383 55.803 0.078 0.000 0.909 205 Q CB 2.135 30.899 28.738 0.042 0.000 1.253 205 Q HN 0.550 nan 8.270 nan 0.000 0.440 206 I N 2.046 122.661 120.570 0.075 0.000 2.406 206 I HA 0.845 5.015 4.170 0.000 0.000 0.290 206 I C 0.488 176.599 176.117 -0.011 0.000 0.999 206 I CA -0.084 61.248 61.300 0.054 0.000 1.124 206 I CB 0.748 38.800 38.000 0.086 0.000 1.289 206 I HN 0.717 nan 8.210 nan 0.000 0.441 207 G N 7.772 116.545 108.800 -0.044 0.000 2.369 207 G HA2 0.177 4.138 3.960 0.000 0.000 0.307 207 G HA3 0.177 4.138 3.960 0.000 0.000 0.307 207 G C -3.448 171.376 174.900 -0.127 0.000 1.327 207 G CA -0.862 44.182 45.100 -0.093 0.000 0.963 207 G HN 0.328 nan 8.290 nan 0.000 0.590 208 P HA 0.613 nan 4.420 nan 0.000 0.279 208 P C -0.564 176.535 177.300 -0.333 0.000 1.239 208 P CA -0.446 62.509 63.100 -0.242 0.000 0.789 208 P CB 1.313 32.808 31.700 -0.341 0.000 0.933 209 C N 1.627 120.807 119.300 -0.199 0.000 2.498 209 C HA 0.380 4.840 4.460 0.000 0.000 0.316 209 C C 0.260 175.248 174.990 -0.004 0.000 1.209 209 C CA -0.423 58.493 59.018 -0.169 0.000 1.518 209 C CB 0.955 28.635 27.740 -0.100 0.000 2.147 209 C HN 0.598 nan 8.230 nan 0.000 0.483 210 E N 1.565 121.755 120.200 -0.016 0.000 2.152 210 E HA 0.459 4.810 4.350 0.000 0.000 0.285 210 E C 1.050 177.836 176.600 0.311 0.000 1.043 210 E CA 1.027 57.560 56.400 0.222 0.000 0.839 210 E CB 0.412 30.248 29.700 0.227 0.000 1.069 210 E HN 0.972 nan 8.360 nan 0.000 0.399 211 G N 4.541 113.619 108.800 0.464 0.000 2.629 211 G HA2 -0.403 3.557 3.960 0.000 0.000 0.313 211 G HA3 -0.403 3.557 3.960 0.000 0.000 0.313 211 G C 0.828 175.946 174.900 0.364 0.000 1.217 211 G CA 0.304 45.675 45.100 0.452 0.000 0.994 211 G HN 0.635 nan 8.290 nan 0.000 0.549 212 I N 1.999 122.740 120.570 0.285 0.000 2.454 212 I HA 0.006 4.176 4.170 0.000 0.000 0.254 212 I C 2.204 178.543 176.117 0.371 0.000 1.156 212 I CA 2.264 63.748 61.300 0.307 0.000 1.433 212 I CB -0.554 37.580 38.000 0.224 0.000 1.082 212 I HN 0.437 nan 8.210 nan 0.000 0.432 213 D N -0.307 120.269 120.400 0.293 0.000 2.190 213 D HA -0.268 4.373 4.640 0.000 0.000 0.200 213 D C 2.056 178.504 176.300 0.248 0.000 0.992 213 D CA 1.253 55.421 54.000 0.280 0.000 0.854 213 D CB -0.258 40.614 40.800 0.120 0.000 0.936 213 D HN 0.296 nan 8.370 nan 0.000 0.462 214 M N 0.680 120.388 119.600 0.179 0.000 2.115 214 M HA -0.095 4.385 4.480 0.000 0.000 0.258 214 M C 2.137 178.438 176.300 0.001 0.000 1.071 214 M CA 2.325 57.666 55.300 0.068 0.000 1.100 214 M CB -1.059 31.537 32.600 -0.006 0.000 1.292 214 M HN 0.027 nan 8.290 nan 0.000 0.415 215 G N -0.407 108.363 108.800 -0.051 0.000 2.529 215 G HA2 -0.301 3.659 3.960 0.000 0.000 0.219 215 G HA3 -0.301 3.659 3.960 0.000 0.000 0.219 215 G C 1.244 176.052 174.900 -0.153 0.000 1.177 215 G CA 1.450 46.257 45.100 -0.489 0.000 0.773 215 G HN 0.557 nan 8.290 nan 0.000 0.573 216 D N -0.216 120.412 120.400 0.381 0.000 2.123 216 D HA -0.088 4.552 4.640 0.000 0.000 0.196 216 D C 2.125 178.501 176.300 0.126 0.000 0.992 216 D CA 0.977 55.248 54.000 0.452 0.000 0.833 216 D CB -0.495 40.690 40.800 0.642 0.000 0.954 216 D HN 0.477 nan 8.370 nan 0.000 0.455 217 H N -0.443 118.655 119.070 0.046 0.000 2.333 217 H HA -0.044 4.512 4.556 0.000 0.000 0.302 217 H C 2.214 177.438 175.328 -0.173 0.000 1.075 217 H CA 0.542 56.551 56.048 -0.065 0.000 1.348 217 H CB -0.059 29.703 29.762 0.000 0.000 1.393 217 H HN 0.055 nan 8.280 nan 0.000 0.509 218 L N 0.348 121.521 121.223 -0.083 0.000 2.017 218 L HA -0.166 4.174 4.340 0.000 0.000 0.208 218 L C 2.123 178.816 176.870 -0.294 0.000 1.073 218 L CA 1.548 56.260 54.840 -0.213 0.000 0.745 218 L CB -0.784 41.044 42.059 -0.386 0.000 0.894 218 L HN 0.242 nan 8.230 nan 0.000 0.432 219 W N -1.065 120.015 121.300 -0.367 0.000 2.333 219 W HA -0.232 4.428 4.660 0.000 0.000 0.316 219 W C 2.525 178.801 176.519 -0.405 0.000 1.215 219 W CA 1.544 58.632 57.345 -0.429 0.000 1.278 219 W CB -0.524 28.541 29.460 -0.659 0.000 1.154 219 W HN -0.070 nan 8.180 nan 0.000 0.486 220 V N 0.441 120.169 119.914 -0.310 0.000 2.407 220 V HA -0.310 3.810 4.120 0.000 0.000 0.248 220 V C 2.277 178.279 176.094 -0.153 0.000 1.055 220 V CA 1.835 63.953 62.300 -0.303 0.000 1.049 220 V CB -1.575 29.877 31.823 -0.619 0.000 0.662 220 V HN 0.272 nan 8.190 nan 0.000 0.455 221 A N 0.149 122.847 122.820 -0.205 0.000 1.883 221 A HA -0.260 4.060 4.320 0.000 0.000 0.217 221 A C 2.379 179.967 177.584 0.006 0.000 1.186 221 A CA 2.052 53.995 52.037 -0.157 0.000 0.624 221 A CB -0.510 18.387 19.000 -0.171 0.000 0.822 221 A HN 0.506 nan 8.150 nan 0.000 0.444 222 R N -1.941 118.579 120.500 0.033 0.000 2.083 222 R HA -0.139 4.201 4.340 0.000 0.000 0.237 222 R C 2.023 178.346 176.300 0.038 0.000 1.137 222 R CA 1.694 57.821 56.100 0.045 0.000 0.951 222 R CB -0.582 29.726 30.300 0.013 0.000 0.851 222 R HN 0.597 nan 8.270 nan 0.000 0.434 223 F N 1.542 121.524 119.950 0.053 0.000 2.069 223 F HA -0.229 4.298 4.527 0.000 0.000 0.298 223 F C 2.011 177.859 175.800 0.079 0.000 1.113 223 F CA 1.572 59.633 58.000 0.102 0.000 1.214 223 F CB -0.331 38.717 39.000 0.080 0.000 0.978 223 F HN -0.097 nan 8.300 nan 0.000 0.474 224 I N -0.143 120.518 120.570 0.153 0.000 2.145 224 I HA -0.337 3.833 4.170 0.000 0.000 0.244 224 I C 2.407 178.567 176.117 0.072 0.000 1.075 224 I CA 1.430 62.848 61.300 0.195 0.000 1.332 224 I CB -0.668 37.405 38.000 0.121 0.000 1.033 224 I HN 0.289 nan 8.210 nan 0.000 0.410 225 L N 0.419 121.607 121.223 -0.058 0.000 2.012 225 L HA -0.276 4.064 4.340 0.000 0.000 0.210 225 L C 2.671 179.350 176.870 -0.319 0.000 1.073 225 L CA 2.051 56.700 54.840 -0.319 0.000 0.748 225 L CB -0.895 40.778 42.059 -0.643 0.000 0.891 225 L HN 0.257 nan 8.230 nan 0.000 0.431 226 H N -0.565 118.357 119.070 -0.247 0.000 2.319 226 H HA -0.074 4.482 4.556 0.000 0.000 0.299 226 H C 2.429 177.514 175.328 -0.405 0.000 1.092 226 H CA 1.362 57.219 56.048 -0.318 0.000 1.302 226 H CB -0.212 29.370 29.762 -0.301 0.000 1.373 226 H HN 0.222 nan 8.280 nan 0.000 0.497 227 R N 0.641 120.852 120.500 -0.483 0.000 2.096 227 R HA -0.074 4.266 4.340 0.000 0.000 0.235 227 R C 2.483 178.552 176.300 -0.385 0.000 1.127 227 R CA 0.546 56.248 56.100 -0.664 0.000 0.968 227 R CB -0.791 28.697 30.300 -1.354 0.000 0.861 227 R HN 0.196 nan 8.270 nan 0.000 0.440 228 V N -0.206 119.633 119.914 -0.124 0.000 2.323 228 V HA -0.261 3.859 4.120 0.000 0.000 0.244 228 V C 2.556 178.681 176.094 0.053 0.000 1.041 228 V CA 1.561 63.891 62.300 0.050 0.000 1.025 228 V CB -0.529 31.400 31.823 0.176 0.000 0.656 228 V HN 0.305 nan 8.190 nan 0.000 0.451 229 C N -0.233 119.057 119.300 -0.017 0.000 2.401 229 C HA -0.206 4.254 4.460 0.000 0.000 0.276 229 C C 2.744 177.698 174.990 -0.061 0.000 1.233 229 C CA 1.448 60.450 59.018 -0.026 0.000 1.753 229 C CB -0.987 26.695 27.740 -0.097 0.000 2.029 229 C HN 0.661 nan 8.230 nan 0.000 0.478 230 E N 0.676 120.796 120.200 -0.134 0.000 2.097 230 E HA -0.255 4.095 4.350 0.000 0.000 0.196 230 E C 1.427 177.919 176.600 -0.179 0.000 1.000 230 E CA 1.594 57.891 56.400 -0.172 0.000 0.804 230 E CB -0.135 29.426 29.700 -0.232 0.000 0.740 230 E HN 0.572 nan 8.360 nan 0.000 0.454 231 D N -0.586 119.685 120.400 -0.214 0.000 2.144 231 D HA -0.125 4.515 4.640 0.000 0.000 0.200 231 D C 1.503 177.605 176.300 -0.331 0.000 0.978 231 D CA 0.887 54.706 54.000 -0.302 0.000 0.833 231 D CB -0.291 40.264 40.800 -0.408 0.000 0.961 231 D HN 0.235 nan 8.370 nan 0.000 0.470 232 F N -0.350 119.500 119.950 -0.166 0.000 2.615 232 F HA 0.165 4.692 4.527 0.000 0.000 0.297 232 F C 1.891 177.561 175.800 -0.216 0.000 1.124 232 F CA 0.636 58.524 58.000 -0.185 0.000 1.451 232 F CB 0.411 39.280 39.000 -0.218 0.000 1.103 232 F HN 0.066 nan 8.300 nan 0.000 0.569 233 G N 0.684 109.447 108.800 -0.062 0.000 2.141 233 G HA2 -0.210 3.750 3.960 0.000 0.000 0.231 233 G HA3 -0.210 3.750 3.960 0.000 0.000 0.231 233 G C 0.049 174.886 174.900 -0.105 0.000 0.984 233 G CA 0.091 45.120 45.100 -0.120 0.000 0.660 233 G HN 0.447 nan 8.290 nan 0.000 0.525 234 V N -2.175 117.666 119.914 -0.122 0.000 3.177 234 V HA 0.905 5.025 4.120 0.000 0.000 0.319 234 V C 0.512 176.536 176.094 -0.117 0.000 1.125 234 V CA -1.774 60.441 62.300 -0.141 0.000 1.029 234 V CB 2.058 33.709 31.823 -0.285 0.000 1.119 234 V HN 0.289 nan 8.190 nan 0.000 0.452 235 I N 1.470 121.978 120.570 -0.103 0.000 2.441 235 I HA 0.714 4.884 4.170 0.000 0.000 0.295 235 I C 0.343 176.395 176.117 -0.109 0.000 0.994 235 I CA -0.700 60.536 61.300 -0.106 0.000 1.144 235 I CB 1.789 39.727 38.000 -0.103 0.000 1.314 235 I HN 0.939 nan 8.210 nan 0.000 0.445 236 A N 4.155 126.901 122.820 -0.122 0.000 2.260 236 A HA 0.590 4.910 4.320 0.000 0.000 0.308 236 A C -0.149 177.234 177.584 -0.336 0.000 1.254 236 A CA -0.295 51.613 52.037 -0.214 0.000 0.874 236 A CB 0.783 19.539 19.000 -0.407 0.000 1.153 236 A HN 0.622 nan 8.150 nan 0.000 0.527 237 T N 1.902 116.290 114.554 -0.277 0.000 2.797 237 T HA 0.555 4.905 4.350 0.000 0.000 0.279 237 T C -0.151 174.412 174.700 -0.228 0.000 0.991 237 T CA -0.324 61.612 62.100 -0.274 0.000 0.979 237 T CB 0.027 68.816 68.868 -0.132 0.000 0.943 237 T HN 0.413 nan 8.240 nan 0.000 0.444 238 F N 1.930 121.910 119.950 0.051 0.000 2.660 238 F HA 0.250 4.777 4.527 0.000 0.000 0.302 238 F C 1.473 177.272 175.800 -0.002 0.000 1.103 238 F CA -0.765 57.243 58.000 0.014 0.000 1.340 238 F CB 0.449 39.442 39.000 -0.012 0.000 1.048 238 F HN 0.514 nan 8.300 nan 0.000 0.551 239 D N 3.449 123.923 120.400 0.122 0.000 2.458 239 D HA -0.021 4.619 4.640 0.000 0.000 0.243 239 D C -1.475 174.864 176.300 0.064 0.000 1.146 239 D CA -1.206 52.839 54.000 0.075 0.000 0.877 239 D CB 1.505 42.322 40.800 0.027 0.000 1.176 239 D HN 0.046 nan 8.370 nan 0.000 0.461 240 P HA -0.080 nan 4.420 nan 0.000 0.226 240 P C 0.123 177.449 177.300 0.043 0.000 1.153 240 P CA 0.912 64.040 63.100 0.047 0.000 0.777 240 P CB 0.356 32.085 31.700 0.049 0.000 0.794 241 K N -0.203 120.220 120.400 0.038 0.000 2.950 241 K HA 0.314 4.634 4.320 0.000 0.000 0.199 241 K C -2.346 174.267 176.600 0.022 0.000 1.144 241 K CA -1.611 54.700 56.287 0.039 0.000 0.983 241 K CB 0.642 33.173 32.500 0.053 0.000 1.187 241 K HN -0.230 nan 8.250 nan 0.000 0.595 242 P HA -0.008 nan 4.420 nan 0.000 0.219 242 P C -0.214 177.041 177.300 -0.075 0.000 1.150 242 P CA 0.603 63.667 63.100 -0.060 0.000 0.814 242 P CB 0.296 31.927 31.700 -0.115 0.000 0.787 243 I N -0.087 120.464 120.570 -0.032 0.000 2.439 243 I HA 0.322 4.492 4.170 0.000 0.000 0.285 243 I C -2.637 173.574 176.117 0.156 0.000 1.021 243 I CA -3.565 57.740 61.300 0.009 0.000 1.091 243 I CB 1.381 39.318 38.000 -0.105 0.000 1.242 243 I HN -0.261 nan 8.210 nan 0.000 0.439 244 P HA 0.366 nan 4.420 nan 0.000 0.269 244 P C 0.580 178.040 177.300 0.266 0.000 1.209 244 P CA 0.669 63.875 63.100 0.177 0.000 0.776 244 P CB 0.793 32.582 31.700 0.149 0.000 0.876 245 G N 2.456 111.364 108.800 0.181 0.000 2.464 245 G HA2 -0.219 3.741 3.960 0.000 0.000 0.216 245 G HA3 -0.219 3.741 3.960 0.000 0.000 0.216 245 G C -0.098 174.811 174.900 0.015 0.000 1.186 245 G CA -0.528 44.655 45.100 0.139 0.000 1.010 245 G HN 0.457 nan 8.290 nan 0.000 0.585 246 N N 1.533 120.174 118.700 -0.099 0.000 3.105 246 N HA 0.278 5.018 4.740 0.000 0.000 0.309 246 N C -1.169 173.967 175.510 -0.623 0.000 1.291 246 N CA 0.480 53.349 53.050 -0.301 0.000 1.153 246 N CB -0.691 37.577 38.487 -0.365 0.000 1.447 246 N HN 0.386 nan 8.380 nan 0.000 0.555 247 W N -0.318 120.902 121.300 -0.134 0.000 3.097 247 W HA 0.321 4.982 4.660 0.000 0.000 0.335 247 W C -0.090 176.363 176.519 -0.109 0.000 1.114 247 W CA -0.989 56.343 57.345 -0.022 0.000 1.231 247 W CB 0.623 30.166 29.460 0.138 0.000 1.388 247 W HN -0.120 nan 8.180 nan 0.000 0.485 248 N N 1.247 120.049 118.700 0.170 0.000 2.356 248 N HA 0.203 4.943 4.740 0.000 0.000 0.252 248 N C 0.599 176.153 175.510 0.074 0.000 1.241 248 N CA 0.752 53.849 53.050 0.079 0.000 0.861 248 N CB 0.612 39.158 38.487 0.099 0.000 1.075 248 N HN 0.622 nan 8.380 nan 0.000 0.461 249 G N 0.327 109.152 108.800 0.042 0.000 2.651 249 G HA2 0.511 4.471 3.960 0.000 0.000 0.260 249 G HA3 0.511 4.471 3.960 0.000 0.000 0.260 249 G C -0.869 174.048 174.900 0.028 0.000 1.216 249 G CA -0.274 44.852 45.100 0.043 0.000 0.913 249 G HN 0.659 nan 8.290 nan 0.000 0.535 250 A N -0.556 122.276 122.820 0.019 0.000 2.330 250 A HA 0.828 5.148 4.320 0.000 0.000 0.313 250 A C 0.312 177.882 177.584 -0.024 0.000 1.124 250 A CA 0.106 52.138 52.037 -0.009 0.000 0.774 250 A CB 1.433 20.444 19.000 0.018 0.000 1.198 250 A HN 1.399 nan 8.150 nan 0.000 0.465 251 G N -0.857 107.888 108.800 -0.091 0.000 2.735 251 G HA2 0.492 4.452 3.960 0.000 0.000 0.301 251 G HA3 0.492 4.452 3.960 0.000 0.000 0.301 251 G C -0.838 173.942 174.900 -0.200 0.000 1.279 251 G CA -0.368 44.670 45.100 -0.104 0.000 1.019 251 G HN 1.059 nan 8.290 nan 0.000 0.497 252 C N 1.286 120.491 119.300 -0.158 0.000 3.414 252 C HA 0.445 4.905 4.460 0.000 0.000 0.208 252 C C 0.369 175.306 174.990 -0.088 0.000 1.422 252 C CA -0.711 58.183 59.018 -0.207 0.000 1.437 252 C CB -2.294 25.287 27.740 -0.265 0.000 1.850 252 C HN 0.743 nan 8.230 nan 0.000 0.481 253 H N 1.683 120.688 119.070 -0.108 0.000 3.094 253 H HA 0.084 4.640 4.556 0.000 0.000 0.320 253 H C 0.511 175.792 175.328 -0.079 0.000 1.000 253 H CA 0.581 56.590 56.048 -0.065 0.000 1.413 253 H CB 0.660 30.414 29.762 -0.014 0.000 1.405 253 H HN 0.429 nan 8.280 nan 0.000 0.586 254 T N 4.866 119.455 114.554 0.058 0.000 2.786 254 T HA 0.151 4.501 4.350 0.000 0.000 0.283 254 T C 0.110 174.848 174.700 0.064 0.000 0.992 254 T CA -1.079 61.035 62.100 0.023 0.000 0.954 254 T CB 0.632 69.475 68.868 -0.042 0.000 0.934 254 T HN 0.525 nan 8.240 nan 0.000 0.440 255 N N 2.270 121.010 118.700 0.066 0.000 2.479 255 N HA 0.553 5.293 4.740 0.000 0.000 0.285 255 N C -1.222 174.363 175.510 0.124 0.000 1.075 255 N CA -0.403 52.665 53.050 0.029 0.000 0.967 255 N CB 1.327 39.699 38.487 -0.192 0.000 1.137 255 N HN 0.471 nan 8.380 nan 0.000 0.472 256 F N 0.967 120.771 119.950 -0.243 0.000 2.569 256 F HA 0.555 5.082 4.527 0.000 0.000 0.312 256 F C -0.876 174.794 175.800 -0.218 0.000 1.109 256 F CA -1.040 56.765 58.000 -0.325 0.000 0.919 256 F CB 1.282 40.029 39.000 -0.422 0.000 1.211 256 F HN 0.485 nan 8.300 nan 0.000 0.446 257 S N 2.406 117.764 115.700 -0.571 0.000 2.537 257 S HA 0.729 5.199 4.470 0.000 0.000 0.271 257 S C -0.956 173.260 174.600 -0.641 0.000 1.148 257 S CA -0.406 57.459 58.200 -0.557 0.000 0.868 257 S CB 1.373 64.486 63.200 -0.146 0.000 1.115 257 S HN 0.934 nan 8.310 nan 0.000 0.461 258 T N -0.508 113.708 114.554 -0.563 0.000 2.936 258 T HA 0.502 4.852 4.350 0.000 0.000 0.282 258 T C 1.048 175.503 174.700 -0.410 0.000 1.003 258 T CA -0.902 60.948 62.100 -0.417 0.000 1.005 258 T CB 1.394 70.075 68.868 -0.312 0.000 1.097 258 T HN 0.753 nan 8.240 nan 0.000 0.532 259 K N 0.288 120.466 120.400 -0.370 0.000 2.059 259 K HA -0.203 4.117 4.320 0.000 0.000 0.212 259 K C 2.436 178.852 176.600 -0.306 0.000 1.050 259 K CA 1.622 57.707 56.287 -0.336 0.000 0.927 259 K CB -0.896 31.496 32.500 -0.180 0.000 0.714 259 K HN 0.725 nan 8.250 nan 0.000 0.447 260 A N 1.129 123.740 122.820 -0.349 0.000 1.892 260 A HA -0.232 4.088 4.320 0.000 0.000 0.218 260 A C 2.138 179.499 177.584 -0.372 0.000 1.188 260 A CA 2.161 53.902 52.037 -0.493 0.000 0.631 260 A CB -0.527 17.971 19.000 -0.837 0.000 0.822 260 A HN 0.370 nan 8.150 nan 0.000 0.447 261 M N -1.538 117.895 119.600 -0.279 0.000 2.229 261 M HA -0.094 4.386 4.480 0.000 0.000 0.264 261 M C 2.348 178.594 176.300 -0.091 0.000 1.063 261 M CA 1.181 56.411 55.300 -0.117 0.000 1.114 261 M CB -0.258 32.280 32.600 -0.103 0.000 1.387 261 M HN 0.358 nan 8.290 nan 0.000 0.420 262 R N 0.171 120.576 120.500 -0.159 0.000 2.090 262 R HA 0.022 4.362 4.340 0.000 0.000 0.228 262 R C 0.541 176.789 176.300 -0.086 0.000 1.110 262 R CA 0.639 56.664 56.100 -0.124 0.000 0.973 262 R CB -0.079 30.077 30.300 -0.239 0.000 0.869 262 R HN 0.454 nan 8.270 nan 0.000 0.440 263 E N 0.897 121.031 120.200 -0.110 0.000 2.371 263 E HA -0.006 4.344 4.350 0.000 0.000 0.257 263 E C -0.352 176.230 176.600 -0.029 0.000 1.134 263 E CA -0.435 55.923 56.400 -0.071 0.000 0.919 263 E CB 0.532 30.179 29.700 -0.088 0.000 1.025 263 E HN -0.087 nan 8.360 nan 0.000 0.438 264 E N 1.657 121.850 120.200 -0.011 0.000 2.481 264 E HA -0.136 4.214 4.350 0.000 0.000 0.263 264 E C -0.369 176.250 176.600 0.031 0.000 0.992 264 E CA 0.580 56.985 56.400 0.008 0.000 0.938 264 E CB 0.022 29.726 29.700 0.007 0.000 0.933 264 E HN 0.446 nan 8.360 nan 0.000 0.453 265 N N 2.108 120.828 118.700 0.033 0.000 2.714 265 N HA -0.214 4.526 4.740 0.000 0.000 0.250 265 N C 0.825 176.398 175.510 0.105 0.000 1.117 265 N CA 0.834 53.914 53.050 0.049 0.000 0.719 265 N CB -1.187 37.325 38.487 0.041 0.000 1.081 265 N HN 0.635 nan 8.380 nan 0.000 0.557 266 G N 0.427 109.288 108.800 0.102 0.000 2.470 266 G HA2 -0.186 3.775 3.960 0.000 0.000 0.220 266 G HA3 -0.186 3.775 3.960 0.000 0.000 0.220 266 G C 1.590 176.587 174.900 0.162 0.000 1.121 266 G CA 0.803 46.003 45.100 0.166 0.000 0.766 266 G HN 0.353 nan 8.290 nan 0.000 0.553 267 L N 0.855 122.119 121.223 0.069 0.000 2.197 267 L HA -0.088 4.252 4.340 0.000 0.000 0.215 267 L C 2.502 179.372 176.870 0.001 0.000 1.095 267 L CA 2.239 57.095 54.840 0.026 0.000 0.764 267 L CB -0.405 41.652 42.059 -0.003 0.000 0.897 267 L HN 0.230 nan 8.230 nan 0.000 0.436 268 K N -1.416 118.972 120.400 -0.020 0.000 2.026 268 K HA -0.232 4.088 4.320 0.000 0.000 0.208 268 K C 2.119 178.599 176.600 -0.200 0.000 1.048 268 K CA 2.140 58.334 56.287 -0.155 0.000 0.929 268 K CB -0.367 31.963 32.500 -0.282 0.000 0.713 268 K HN 0.438 nan 8.250 nan 0.000 0.439 269 Y N 0.779 121.053 120.300 -0.042 0.000 2.263 269 Y HA -0.092 4.458 4.550 0.000 0.000 0.292 269 Y C 2.158 178.027 175.900 -0.052 0.000 1.130 269 Y CA 0.826 58.901 58.100 -0.041 0.000 1.179 269 Y CB -0.159 38.275 38.460 -0.042 0.000 0.998 269 Y HN 0.005 nan 8.280 nan 0.000 0.532 270 I N 0.273 120.904 120.570 0.102 0.000 2.118 270 I HA -0.355 3.815 4.170 0.000 0.000 0.241 270 I C 2.135 178.160 176.117 -0.154 0.000 1.070 270 I CA 1.803 63.098 61.300 -0.008 0.000 1.327 270 I CB -0.343 37.681 38.000 0.039 0.000 1.034 270 I HN 0.243 nan 8.210 nan 0.000 0.405 271 E N 0.216 120.353 120.200 -0.106 0.000 2.153 271 E HA -0.232 4.118 4.350 0.000 0.000 0.194 271 E C 2.074 178.610 176.600 -0.107 0.000 0.988 271 E CA 0.968 57.298 56.400 -0.117 0.000 0.811 271 E CB 0.020 29.667 29.700 -0.087 0.000 0.746 271 E HN 0.452 nan 8.360 nan 0.000 0.466 272 E N -0.075 120.072 120.200 -0.089 0.000 2.051 272 E HA -0.152 4.198 4.350 0.000 0.000 0.192 272 E C 2.118 178.697 176.600 -0.036 0.000 0.991 272 E CA 1.498 57.859 56.400 -0.064 0.000 0.799 272 E CB 0.109 29.774 29.700 -0.058 0.000 0.748 272 E HN 0.205 nan 8.360 nan 0.000 0.449 273 S N 0.620 116.305 115.700 -0.024 0.000 2.406 273 S HA -0.072 4.398 4.470 0.000 0.000 0.228 273 S C 2.043 176.597 174.600 -0.078 0.000 1.020 273 S CA 0.499 58.711 58.200 0.019 0.000 0.965 273 S CB -0.304 62.993 63.200 0.160 0.000 0.798 273 S HN 0.163 nan 8.310 nan 0.000 0.488 274 I N 1.845 122.273 120.570 -0.237 0.000 2.264 274 I HA -0.188 3.982 4.170 0.000 0.000 0.248 274 I C 2.877 178.945 176.117 -0.082 0.000 1.111 274 I CA 1.566 62.760 61.300 -0.176 0.000 1.382 274 I CB -0.352 37.524 38.000 -0.207 0.000 1.060 274 I HN 0.267 nan 8.210 nan 0.000 0.418 275 E N 1.734 121.878 120.200 -0.093 0.000 2.038 275 E HA -0.243 4.107 4.350 0.000 0.000 0.195 275 E C 2.043 178.566 176.600 -0.128 0.000 1.000 275 E CA 1.769 58.108 56.400 -0.103 0.000 0.803 275 E CB -0.082 29.574 29.700 -0.074 0.000 0.750 275 E HN 0.292 nan 8.360 nan 0.000 0.448 276 K N -0.127 120.231 120.400 -0.070 0.000 2.103 276 K HA -0.122 4.198 4.320 0.000 0.000 0.207 276 K C 2.291 178.842 176.600 -0.082 0.000 1.048 276 K CA 1.374 57.637 56.287 -0.041 0.000 0.930 276 K CB -0.252 32.269 32.500 0.034 0.000 0.716 276 K HN 0.172 nan 8.250 nan 0.000 0.444 277 L N 1.024 122.182 121.223 -0.109 0.000 2.093 277 L HA -0.193 4.147 4.340 0.000 0.000 0.208 277 L C 2.573 179.107 176.870 -0.560 0.000 1.085 277 L CA 1.412 56.147 54.840 -0.176 0.000 0.755 277 L CB -0.605 41.471 42.059 0.029 0.000 0.904 277 L HN 0.301 nan 8.230 nan 0.000 0.435 278 S N -0.564 114.576 115.700 -0.932 0.000 2.419 278 S HA -0.218 4.252 4.470 0.000 0.000 0.233 278 S C 1.791 176.011 174.600 -0.633 0.000 1.016 278 S CA 1.024 58.335 58.200 -1.481 0.000 0.974 278 S CB -0.282 62.390 63.200 -0.879 0.000 0.786 278 S HN 0.360 nan 8.310 nan 0.000 0.492 279 K N 0.270 120.468 120.400 -0.337 0.000 2.444 279 K HA 0.282 4.602 4.320 0.000 0.000 0.193 279 K C 1.276 177.843 176.600 -0.056 0.000 1.024 279 K CA 0.143 56.341 56.287 -0.149 0.000 1.077 279 K CB 0.182 32.625 32.500 -0.095 0.000 0.833 279 K HN 0.226 nan 8.250 nan 0.000 0.517 280 R N -1.048 119.433 120.500 -0.032 0.000 2.615 280 R HA 0.072 4.412 4.340 0.000 0.000 0.448 280 R C 0.553 177.008 176.300 0.259 0.000 1.009 280 R CA -0.023 56.156 56.100 0.131 0.000 1.111 280 R CB 0.140 30.548 30.300 0.179 0.000 1.461 280 R HN 0.149 nan 8.270 nan 0.000 0.587 281 H N 0.849 119.972 119.070 0.089 0.000 2.265 281 H HA -0.204 4.352 4.556 0.000 0.000 0.295 281 H C 1.953 177.380 175.328 0.165 0.000 1.084 281 H CA 2.413 58.569 56.048 0.180 0.000 1.261 281 H CB 0.434 30.328 29.762 0.219 0.000 1.360 281 H HN 0.060 nan 8.280 nan 0.000 0.487 282 Q N -0.663 119.236 119.800 0.164 0.000 2.112 282 Q HA -0.230 4.111 4.340 0.000 0.000 0.206 282 Q C 2.198 178.216 176.000 0.030 0.000 0.987 282 Q CA 2.170 58.014 55.803 0.068 0.000 0.858 282 Q CB -0.792 28.014 28.738 0.113 0.000 0.905 282 Q HN 0.732 nan 8.270 nan 0.000 0.420 283 Y N -0.532 119.754 120.300 -0.022 0.000 2.224 283 Y HA -0.260 4.290 4.550 0.000 0.000 0.289 283 Y C 2.127 177.905 175.900 -0.203 0.000 1.146 283 Y CA 2.109 60.163 58.100 -0.077 0.000 1.182 283 Y CB -0.147 38.288 38.460 -0.043 0.000 0.983 283 Y HN 0.324 nan 8.280 nan 0.000 0.524 284 H N -0.758 118.220 119.070 -0.154 0.000 2.326 284 H HA -0.141 4.415 4.556 0.000 0.000 0.301 284 H C 2.238 177.061 175.328 -0.841 0.000 1.081 284 H CA 1.614 57.324 56.048 -0.564 0.000 1.334 284 H CB 0.050 29.500 29.762 -0.518 0.000 1.385 284 H HN 0.303 nan 8.280 nan 0.000 0.504 285 I N 1.131 121.432 120.570 -0.448 0.000 2.151 285 I HA -0.287 3.883 4.170 0.000 0.000 0.243 285 I C 2.523 178.531 176.117 -0.180 0.000 1.080 285 I CA 1.134 62.264 61.300 -0.283 0.000 1.339 285 I CB -0.999 36.861 38.000 -0.233 0.000 1.039 285 I HN 0.174 nan 8.210 nan 0.000 0.409 286 R N 0.189 120.560 120.500 -0.216 0.000 2.139 286 R HA -0.157 4.183 4.340 0.000 0.000 0.243 286 R C 1.994 178.185 176.300 -0.181 0.000 1.145 286 R CA 1.638 57.624 56.100 -0.189 0.000 0.976 286 R CB -0.156 29.997 30.300 -0.246 0.000 0.866 286 R HN 0.418 nan 8.270 nan 0.000 0.449 287 A N -1.305 121.361 122.820 -0.256 0.000 2.238 287 A HA 0.042 4.362 4.320 0.000 0.000 0.210 287 A C 1.023 178.727 177.584 0.200 0.000 1.179 287 A CA 0.123 52.091 52.037 -0.115 0.000 0.827 287 A CB 0.058 18.905 19.000 -0.255 0.000 0.856 287 A HN 0.384 nan 8.150 nan 0.000 0.488 288 Y N 0.294 120.560 120.300 -0.056 0.000 2.493 288 Y HA 0.208 4.759 4.550 0.000 0.000 0.275 288 Y C -0.079 175.810 175.900 -0.019 0.000 1.183 288 Y CA -0.141 57.946 58.100 -0.021 0.000 1.258 288 Y CB 0.333 38.799 38.460 0.011 0.000 1.108 288 Y HN 0.653 nan 8.280 nan 0.000 0.521 289 D N -3.162 117.314 120.400 0.126 0.000 2.685 289 D HA 0.127 4.767 4.640 0.000 0.000 0.236 289 D C -2.927 173.410 176.300 0.062 0.000 1.233 289 D CA -1.858 52.185 54.000 0.072 0.000 0.760 289 D CB 1.386 42.225 40.800 0.065 0.000 1.410 289 D HN -0.330 nan 8.370 nan 0.000 0.439 290 P HA 0.076 nan 4.420 nan 0.000 0.242 290 P C 0.099 177.427 177.300 0.047 0.000 1.197 290 P CA 0.513 63.655 63.100 0.070 0.000 0.765 290 P CB 0.207 31.964 31.700 0.096 0.000 0.936 291 K N -0.652 119.771 120.400 0.037 0.000 2.593 291 K HA 0.328 4.648 4.320 0.000 0.000 0.208 291 K C 0.899 177.509 176.600 0.016 0.000 1.051 291 K CA 0.162 56.463 56.287 0.024 0.000 1.111 291 K CB -0.245 32.269 32.500 0.023 0.000 0.849 291 K HN 0.017 nan 8.250 nan 0.000 0.479 292 G N 0.672 109.478 108.800 0.010 0.000 2.180 292 G HA2 -0.325 3.635 3.960 0.000 0.000 0.263 292 G HA3 -0.325 3.635 3.960 0.000 0.000 0.263 292 G C 0.690 175.585 174.900 -0.009 0.000 0.989 292 G CA 0.593 45.686 45.100 -0.011 0.000 0.692 292 G HN 0.603 nan 8.290 nan 0.000 0.526 293 G N -2.356 106.453 108.800 0.014 0.000 2.260 293 G HA2 -0.017 3.943 3.960 0.000 0.000 0.179 293 G HA3 -0.017 3.943 3.960 0.000 0.000 0.179 293 G C 0.953 175.872 174.900 0.032 0.000 1.002 293 G CA 0.483 45.596 45.100 0.022 0.000 0.677 293 G HN 0.875 nan 8.290 nan 0.000 0.486 294 L N 1.473 122.714 121.223 0.029 0.000 2.093 294 L HA 0.163 4.503 4.340 0.000 0.000 0.208 294 L C 2.368 179.260 176.870 0.038 0.000 1.085 294 L CA 2.298 57.157 54.840 0.031 0.000 0.755 294 L CB -0.554 41.520 42.059 0.024 0.000 0.904 294 L HN 0.196 nan 8.230 nan 0.000 0.435 295 D N -0.763 119.661 120.400 0.040 0.000 2.084 295 D HA -0.172 4.468 4.640 0.000 0.000 0.196 295 D C 1.938 178.269 176.300 0.052 0.000 0.985 295 D CA 0.906 54.932 54.000 0.044 0.000 0.826 295 D CB -0.178 40.650 40.800 0.046 0.000 0.978 295 D HN 0.185 nan 8.370 nan 0.000 0.456 296 N N 0.552 119.287 118.700 0.059 0.000 2.289 296 N HA -0.087 4.653 4.740 0.000 0.000 0.184 296 N C 1.548 177.100 175.510 0.070 0.000 1.016 296 N CA 0.874 53.966 53.050 0.069 0.000 0.872 296 N CB -0.119 38.419 38.487 0.084 0.000 0.973 296 N HN 0.086 nan 8.380 nan 0.000 0.433 297 A N 0.899 123.757 122.820 0.062 0.000 1.978 297 A HA -0.131 4.189 4.320 0.000 0.000 0.220 297 A C 2.178 179.803 177.584 0.068 0.000 1.170 297 A CA 1.168 53.243 52.037 0.063 0.000 0.636 297 A CB -0.340 18.692 19.000 0.055 0.000 0.810 297 A HN 0.315 nan 8.150 nan 0.000 0.448 298 R N -1.437 119.103 120.500 0.066 0.000 2.236 298 R HA 0.020 4.360 4.340 0.000 0.000 0.208 298 R C 2.319 178.666 176.300 0.080 0.000 1.036 298 R CA 1.137 57.281 56.100 0.072 0.000 1.001 298 R CB -0.111 30.227 30.300 0.063 0.000 0.896 298 R HN 0.613 nan 8.270 nan 0.000 0.464 299 R N 0.646 121.192 120.500 0.077 0.000 2.103 299 R HA 0.118 4.458 4.340 0.000 0.000 0.212 299 R C 0.226 176.581 176.300 0.092 0.000 1.107 299 R CA 0.288 56.437 56.100 0.081 0.000 1.025 299 R CB 0.260 30.605 30.300 0.074 0.000 0.929 299 R HN 0.039 nan 8.270 nan 0.000 0.456 300 L N 2.917 124.191 121.223 0.084 0.000 2.401 300 L HA 0.179 4.519 4.340 0.000 0.000 0.283 300 L C 0.318 177.214 176.870 0.043 0.000 1.151 300 L CA -0.124 54.759 54.840 0.073 0.000 0.942 300 L CB 1.233 43.345 42.059 0.087 0.000 1.283 300 L HN 0.384 nan 8.230 nan 0.000 0.442 301 T N -3.219 111.348 114.554 0.021 0.000 3.058 301 T HA 0.324 4.674 4.350 0.000 0.000 0.278 301 T C 1.262 175.768 174.700 -0.324 0.000 0.974 301 T CA 0.303 62.373 62.100 -0.050 0.000 0.893 301 T CB 1.093 70.032 68.868 0.119 0.000 1.138 301 T HN 0.668 nan 8.240 nan 0.000 0.529 302 G N 1.866 110.521 108.800 -0.242 0.000 2.812 302 G HA2 -0.224 3.736 3.960 0.000 0.000 0.219 302 G HA3 -0.224 3.736 3.960 0.000 0.000 0.219 302 G C 0.018 174.742 174.900 -0.293 0.000 1.275 302 G CA -0.083 44.800 45.100 -0.362 0.000 0.769 302 G HN 0.598 nan 8.290 nan 0.000 0.527 303 F N 1.717 121.681 119.950 0.023 0.000 2.480 303 F HA 0.501 5.028 4.527 0.000 0.000 0.319 303 F C 1.809 177.618 175.800 0.015 0.000 1.230 303 F CA 0.411 58.368 58.000 -0.071 0.000 1.285 303 F CB 0.008 38.916 39.000 -0.153 0.000 1.208 303 F HN 0.421 nan 8.300 nan 0.000 0.579 304 H N -0.909 118.276 119.070 0.192 0.000 2.770 304 H HA -0.188 4.368 4.556 0.000 0.000 0.309 304 H C -0.053 175.311 175.328 0.060 0.000 1.206 304 H CA 0.510 56.614 56.048 0.093 0.000 1.147 304 H CB -2.179 27.640 29.762 0.095 0.000 1.422 304 H HN 0.771 nan 8.280 nan 0.000 0.420 305 E N -0.811 119.447 120.200 0.097 0.000 2.252 305 E HA -0.182 4.168 4.350 0.000 0.000 0.218 305 E C 0.121 176.766 176.600 0.075 0.000 1.253 305 E CA 1.080 57.515 56.400 0.058 0.000 0.705 305 E CB -1.076 28.649 29.700 0.042 0.000 1.172 305 E HN 0.759 nan 8.360 nan 0.000 0.369 306 T N -2.850 111.743 114.554 0.065 0.000 2.906 306 T HA 0.666 5.016 4.350 0.000 0.000 0.295 306 T C 0.302 175.002 174.700 -0.000 0.000 1.075 306 T CA -0.506 61.628 62.100 0.057 0.000 1.005 306 T CB 1.928 70.849 68.868 0.089 0.000 1.136 306 T HN 0.229 nan 8.240 nan 0.000 0.498 307 S N 1.941 117.640 115.700 -0.003 0.000 2.614 307 S HA 0.322 4.792 4.470 0.000 0.000 0.265 307 S C 0.192 174.774 174.600 -0.029 0.000 1.303 307 S CA -0.977 57.202 58.200 -0.036 0.000 1.000 307 S CB 0.209 63.386 63.200 -0.039 0.000 0.935 307 S HN 0.829 nan 8.310 nan 0.000 0.551 308 N N 0.240 118.906 118.700 -0.058 0.000 2.520 308 N HA 0.103 4.843 4.740 0.000 0.000 0.273 308 N C 0.859 176.397 175.510 0.046 0.000 1.155 308 N CA -0.265 52.759 53.050 -0.042 0.000 0.967 308 N CB 0.745 39.183 38.487 -0.081 0.000 1.092 308 N HN 0.807 nan 8.380 nan 0.000 0.457 309 I N 3.166 123.784 120.570 0.080 0.000 2.567 309 I HA -0.250 3.920 4.170 0.000 0.000 0.257 309 I C 1.046 177.321 176.117 0.263 0.000 1.184 309 I CA 0.918 62.316 61.300 0.163 0.000 1.451 309 I CB 0.102 38.167 38.000 0.109 0.000 1.089 309 I HN 0.498 nan 8.210 nan 0.000 0.441 310 N N 0.663 119.450 118.700 0.145 0.000 2.333 310 N HA -0.004 4.736 4.740 0.000 0.000 0.178 310 N C -0.217 175.307 175.510 0.023 0.000 1.018 310 N CA 0.730 53.852 53.050 0.121 0.000 0.882 310 N CB 0.049 38.569 38.487 0.056 0.000 0.984 310 N HN 0.373 nan 8.380 nan 0.000 0.434 311 D N 0.239 120.585 120.400 -0.089 0.000 2.308 311 D HA 0.125 4.765 4.640 0.000 0.000 0.242 311 D C -0.620 175.448 176.300 -0.387 0.000 1.059 311 D CA -0.512 53.371 54.000 -0.196 0.000 0.830 311 D CB 1.481 42.223 40.800 -0.097 0.000 1.161 311 D HN -0.060 nan 8.370 nan 0.000 0.494 312 F N 2.078 121.664 119.950 -0.608 0.000 2.418 312 F HA 0.277 4.804 4.527 0.000 0.000 0.341 312 F C 0.344 176.040 175.800 -0.173 0.000 1.120 312 F CA 0.272 58.021 58.000 -0.417 0.000 1.232 312 F CB 0.679 39.517 39.000 -0.270 0.000 1.175 312 F HN 0.325 nan 8.300 nan 0.000 0.569 313 S N 3.625 118.966 115.700 -0.598 0.000 2.547 313 S HA 0.893 5.363 4.470 0.000 0.000 0.270 313 S C -1.257 173.088 174.600 -0.426 0.000 1.150 313 S CA -0.597 57.428 58.200 -0.291 0.000 0.850 313 S CB 1.235 64.335 63.200 -0.166 0.000 1.118 313 S HN 1.156 nan 8.310 nan 0.000 0.461 314 A N 0.220 122.956 122.820 -0.141 0.000 2.556 314 A HA 1.070 5.390 4.320 0.000 0.000 0.294 314 A C -0.050 177.507 177.584 -0.044 0.000 1.091 314 A CA -0.486 51.496 52.037 -0.091 0.000 0.704 314 A CB 1.422 20.431 19.000 0.015 0.000 1.300 314 A HN 2.235 nan 8.150 nan 0.000 0.406 315 G N -0.877 107.901 108.800 -0.036 0.000 2.616 315 G HA2 0.572 4.532 3.960 0.000 0.000 0.294 315 G HA3 0.572 4.532 3.960 0.000 0.000 0.294 315 G C -1.377 173.511 174.900 -0.019 0.000 1.489 315 G CA -0.381 44.703 45.100 -0.027 0.000 0.836 315 G HN 1.191 nan 8.290 nan 0.000 0.527 316 V N 1.477 121.380 119.914 -0.018 0.000 2.508 316 V HA 0.427 4.547 4.120 0.000 0.000 0.281 316 V C 1.487 177.573 176.094 -0.014 0.000 1.041 316 V CA 0.786 63.076 62.300 -0.016 0.000 1.016 316 V CB 0.643 32.455 31.823 -0.018 0.000 0.984 316 V HN 2.448 nan 8.190 nan 0.000 0.478 317 A N 4.092 126.906 122.820 -0.009 0.000 2.596 317 A HA -0.223 4.097 4.320 0.000 0.000 0.300 317 A C 0.597 178.176 177.584 -0.009 0.000 1.495 317 A CA 1.088 53.123 52.037 -0.004 0.000 0.769 317 A CB -1.578 17.422 19.000 -0.000 0.000 1.047 317 A HN 0.924 nan 8.150 nan 0.000 0.436 318 N N -0.008 118.683 118.700 -0.016 0.000 2.527 318 N HA 0.316 5.056 4.740 0.000 0.000 0.236 318 N C 1.170 176.662 175.510 -0.031 0.000 0.999 318 N CA -0.802 52.232 53.050 -0.026 0.000 0.935 318 N CB 0.446 38.911 38.487 -0.036 0.000 1.132 318 N HN 0.339 nan 8.380 nan 0.000 0.511 319 R N 1.962 122.448 120.500 -0.023 0.000 2.152 319 R HA -0.004 4.336 4.340 0.000 0.000 0.232 319 R C 1.229 177.513 176.300 -0.026 0.000 1.117 319 R CA 0.931 57.020 56.100 -0.020 0.000 0.981 319 R CB -0.342 29.952 30.300 -0.010 0.000 0.870 319 R HN 0.548 nan 8.270 nan 0.000 0.451 320 G N -0.271 108.509 108.800 -0.033 0.000 3.141 320 G HA2 0.323 4.283 3.960 0.000 0.000 0.218 320 G HA3 0.323 4.283 3.960 0.000 0.000 0.218 320 G C 0.193 175.055 174.900 -0.063 0.000 1.170 320 G CA 0.264 45.340 45.100 -0.039 0.000 0.769 320 G HN 0.320 nan 8.290 nan 0.000 0.546 321 A N -0.477 122.297 122.820 -0.078 0.000 2.281 321 A HA 0.697 5.017 4.320 0.000 0.000 0.329 321 A C 1.487 178.984 177.584 -0.145 0.000 1.122 321 A CA 0.001 51.966 52.037 -0.120 0.000 0.850 321 A CB 1.047 19.975 19.000 -0.120 0.000 1.207 321 A HN 0.072 nan 8.150 nan 0.000 0.495 322 S N -0.386 115.167 115.700 -0.245 0.000 2.382 322 S HA 0.023 4.493 4.470 0.000 0.000 0.228 322 S C 0.613 175.106 174.600 -0.178 0.000 1.027 322 S CA 1.050 59.099 58.200 -0.252 0.000 0.991 322 S CB -0.241 62.631 63.200 -0.547 0.000 0.823 322 S HN 0.524 nan 8.310 nan 0.000 0.469 323 I N 0.800 121.244 120.570 -0.211 0.000 2.545 323 I HA 0.452 4.622 4.170 0.000 0.000 0.292 323 I C -0.137 175.977 176.117 -0.005 0.000 1.040 323 I CA -0.523 60.770 61.300 -0.013 0.000 1.068 323 I CB 1.878 39.914 38.000 0.061 0.000 1.251 323 I HN 0.040 nan 8.210 nan 0.000 0.424 324 R N 5.894 126.432 120.500 0.062 0.000 2.480 324 R HA 0.670 5.010 4.340 0.000 0.000 0.306 324 R C -1.340 175.019 176.300 0.098 0.000 0.958 324 R CA -0.599 55.525 56.100 0.040 0.000 0.861 324 R CB 1.570 31.873 30.300 0.006 0.000 1.171 324 R HN 0.570 nan 8.270 nan 0.000 0.445 325 I N 6.832 127.432 120.570 0.049 0.000 2.312 325 I HA 0.279 4.449 4.170 0.000 0.000 0.291 325 I C -1.956 174.145 176.117 -0.027 0.000 1.031 325 I CA -2.445 58.867 61.300 0.020 0.000 1.293 325 I CB 1.513 39.510 38.000 -0.005 0.000 1.403 325 I HN 0.418 nan 8.210 nan 0.000 0.484 326 P HA 0.008 nan 4.420 nan 0.000 0.265 326 P C 0.629 177.895 177.300 -0.057 0.000 1.187 326 P CA -0.079 62.982 63.100 -0.066 0.000 0.766 326 P CB 0.627 32.235 31.700 -0.152 0.000 0.820 327 R N 2.006 122.495 120.500 -0.019 0.000 2.094 327 R HA -0.184 4.156 4.340 0.000 0.000 0.239 327 R C 1.940 178.226 176.300 -0.022 0.000 1.137 327 R CA 2.633 58.724 56.100 -0.015 0.000 0.943 327 R CB -0.969 29.332 30.300 0.001 0.000 0.850 327 R HN 0.637 nan 8.270 nan 0.000 0.433 328 T N -1.961 112.583 114.554 -0.017 0.000 3.007 328 T HA -0.011 4.339 4.350 0.000 0.000 0.270 328 T C 1.836 176.512 174.700 -0.040 0.000 1.107 328 T CA 1.036 63.127 62.100 -0.013 0.000 1.118 328 T CB -0.035 68.841 68.868 0.013 0.000 0.889 328 T HN 0.059 nan 8.240 nan 0.000 0.506 329 V N 1.553 121.411 119.914 -0.094 0.000 2.379 329 V HA 0.087 4.207 4.120 0.000 0.000 0.245 329 V C 3.064 179.114 176.094 -0.073 0.000 1.044 329 V CA 1.723 63.945 62.300 -0.130 0.000 1.036 329 V CB -1.290 30.365 31.823 -0.280 0.000 0.664 329 V HN 0.670 nan 8.190 nan 0.000 0.453 330 G N -0.740 108.025 108.800 -0.059 0.000 2.418 330 G HA2 -0.236 3.724 3.960 0.000 0.000 0.217 330 G HA3 -0.236 3.724 3.960 0.000 0.000 0.217 330 G C 1.450 176.335 174.900 -0.025 0.000 1.158 330 G CA 0.596 45.674 45.100 -0.036 0.000 0.771 330 G HN 0.466 nan 8.290 nan 0.000 0.545 331 Q N 0.734 120.522 119.800 -0.020 0.000 1.975 331 Q HA -0.123 4.217 4.340 0.000 0.000 0.205 331 Q C 2.202 178.197 176.000 -0.009 0.000 0.990 331 Q CA 1.597 57.393 55.803 -0.011 0.000 0.845 331 Q CB -0.521 28.215 28.738 -0.005 0.000 0.913 331 Q HN 0.639 nan 8.270 nan 0.000 0.420 332 E N 0.585 120.780 120.200 -0.009 0.000 2.489 332 E HA 0.016 4.366 4.350 0.000 0.000 0.193 332 E C -0.223 176.374 176.600 -0.004 0.000 1.057 332 E CA -0.175 56.224 56.400 -0.003 0.000 0.866 332 E CB 0.087 29.789 29.700 0.004 0.000 0.916 332 E HN 0.251 nan 8.360 nan 0.000 0.500 333 K N 0.672 121.065 120.400 -0.011 0.000 3.088 333 K HA -0.261 4.059 4.320 0.000 0.000 0.273 333 K C -0.455 176.146 176.600 0.002 0.000 1.111 333 K CA 1.137 57.419 56.287 -0.007 0.000 0.803 333 K CB -1.862 30.636 32.500 -0.004 0.000 1.226 333 K HN 0.292 nan 8.250 nan 0.000 0.485 334 K N -2.250 118.147 120.400 -0.005 0.000 2.575 334 K HA 0.723 5.043 4.320 0.000 0.000 0.279 334 K C 0.274 176.867 176.600 -0.011 0.000 0.969 334 K CA -0.675 55.613 56.287 0.001 0.000 0.868 334 K CB 2.312 34.815 32.500 0.005 0.000 1.457 334 K HN 0.063 nan 8.250 nan 0.000 0.426 335 G N 0.172 108.975 108.800 0.005 0.000 1.894 335 G HA2 0.078 4.038 3.960 0.000 0.000 0.076 335 G HA3 0.078 4.038 3.960 0.000 0.000 0.076 335 G C -1.754 173.214 174.900 0.113 0.000 0.954 335 G CA 0.020 45.148 45.100 0.046 0.000 1.214 335 G HN 1.212 nan 8.290 nan 0.000 0.409 336 Y N -0.509 119.826 120.300 0.057 0.000 2.670 336 Y HA 0.809 5.359 4.550 0.000 0.000 0.334 336 Y C -0.746 175.258 175.900 0.174 0.000 1.185 336 Y CA -1.782 56.348 58.100 0.051 0.000 1.053 336 Y CB 0.694 39.157 38.460 0.005 0.000 1.298 336 Y HN 1.276 nan 8.280 nan 0.000 0.459 337 F N -0.628 119.459 119.950 0.229 0.000 2.598 337 F HA 0.778 5.305 4.527 0.000 0.000 0.327 337 F C -0.827 175.192 175.800 0.365 0.000 1.057 337 F CA -1.230 56.881 58.000 0.186 0.000 0.957 337 F CB 2.190 41.261 39.000 0.118 0.000 1.278 337 F HN 0.707 nan 8.300 nan 0.000 0.484 338 E N 1.468 121.873 120.200 0.341 0.000 2.145 338 E HA 0.131 4.481 4.350 0.000 0.000 0.270 338 E C -1.716 175.006 176.600 0.202 0.000 0.906 338 E CA -0.739 55.784 56.400 0.205 0.000 0.761 338 E CB 1.106 30.914 29.700 0.180 0.000 1.116 338 E HN 0.687 nan 8.360 nan 0.000 0.408 339 D N 4.073 124.565 120.400 0.153 0.000 2.339 339 D HA 0.110 4.750 4.640 0.000 0.000 0.241 339 D C 0.301 176.631 176.300 0.049 0.000 1.183 339 D CA -0.109 53.999 54.000 0.181 0.000 0.859 339 D CB 0.649 41.602 40.800 0.256 0.000 1.067 339 D HN 0.476 nan 8.370 nan 0.000 0.484 340 R N 2.856 123.341 120.500 -0.025 0.000 2.334 340 R HA 0.169 4.509 4.340 0.000 0.000 0.220 340 R C 1.482 177.826 176.300 0.074 0.000 0.917 340 R CA -0.000 56.001 56.100 -0.164 0.000 1.073 340 R CB 0.675 30.774 30.300 -0.334 0.000 1.056 340 R HN 0.261 nan 8.270 nan 0.000 0.506 341 R N 0.646 121.235 120.500 0.148 0.000 2.112 341 R HA 0.061 4.401 4.340 0.000 0.000 0.216 341 R C -1.691 174.731 176.300 0.202 0.000 1.080 341 R CA 0.001 56.249 56.100 0.248 0.000 0.996 341 R CB -0.910 29.648 30.300 0.430 0.000 0.902 341 R HN 0.095 nan 8.270 nan 0.000 0.449 342 P HA -0.036 nan 4.420 nan 0.000 0.264 342 P C -0.321 176.941 177.300 -0.064 0.000 1.193 342 P CA 0.453 63.410 63.100 -0.239 0.000 0.763 342 P CB 1.141 32.515 31.700 -0.542 0.000 0.810 343 S N 3.013 118.701 115.700 -0.020 0.000 2.579 343 S HA 0.260 4.730 4.470 0.000 0.000 0.275 343 S C 1.627 176.177 174.600 -0.082 0.000 1.345 343 S CA 0.049 58.242 58.200 -0.012 0.000 1.031 343 S CB 0.113 63.328 63.200 0.024 0.000 0.892 343 S HN 0.447 nan 8.310 nan 0.000 0.529 344 A N 3.283 126.064 122.820 -0.065 0.000 2.131 344 A HA -0.114 4.206 4.320 0.000 0.000 0.220 344 A C 1.619 179.104 177.584 -0.164 0.000 1.158 344 A CA 1.712 53.681 52.037 -0.113 0.000 0.665 344 A CB -0.739 18.254 19.000 -0.011 0.000 0.795 344 A HN 0.957 nan 8.150 nan 0.000 0.460 345 N N -0.192 118.465 118.700 -0.072 0.000 2.214 345 N HA 0.037 4.777 4.740 0.000 0.000 0.214 345 N C 0.443 175.899 175.510 -0.089 0.000 1.132 345 N CA 0.362 53.384 53.050 -0.047 0.000 0.856 345 N CB -1.631 36.915 38.487 0.098 0.000 1.020 345 N HN 0.526 nan 8.380 nan 0.000 0.509 346 C N -0.270 118.941 119.300 -0.148 0.000 2.705 346 C HA 0.374 4.834 4.460 0.000 0.000 0.382 346 C C 0.576 175.454 174.990 -0.186 0.000 1.322 346 C CA -1.228 57.718 59.018 -0.119 0.000 2.290 346 C CB 0.168 27.812 27.740 -0.160 0.000 2.650 346 C HN 0.356 nan 8.230 nan 0.000 0.695 347 D N 2.821 123.200 120.400 -0.035 0.000 2.313 347 D HA 0.298 4.938 4.640 0.000 0.000 0.239 347 D C -1.036 175.195 176.300 -0.114 0.000 1.142 347 D CA -2.152 51.875 54.000 0.045 0.000 0.847 347 D CB 1.426 42.431 40.800 0.342 0.000 1.082 347 D HN 0.433 nan 8.370 nan 0.000 0.480 348 P HA -0.144 nan 4.420 nan 0.000 0.218 348 P C 1.612 178.788 177.300 -0.207 0.000 1.149 348 P CA 0.957 63.812 63.100 -0.408 0.000 0.817 348 P CB -0.004 31.325 31.700 -0.619 0.000 0.785 349 F N 0.708 120.712 119.950 0.089 0.000 2.126 349 F HA -0.180 4.347 4.527 0.000 0.000 0.299 349 F C 2.931 178.758 175.800 0.044 0.000 1.096 349 F CA 1.364 59.421 58.000 0.095 0.000 1.255 349 F CB -0.988 38.135 39.000 0.204 0.000 0.997 349 F HN 0.014 nan 8.300 nan 0.000 0.479 350 S N 0.003 115.850 115.700 0.245 0.000 2.383 350 S HA -0.118 4.352 4.470 0.000 0.000 0.227 350 S C 2.012 176.680 174.600 0.113 0.000 1.026 350 S CA 1.178 59.471 58.200 0.155 0.000 0.981 350 S CB -0.475 62.808 63.200 0.139 0.000 0.818 350 S HN 0.106 nan 8.310 nan 0.000 0.472 351 V N 2.016 121.955 119.914 0.042 0.000 2.323 351 V HA -0.108 4.012 4.120 0.000 0.000 0.244 351 V C 2.962 179.036 176.094 -0.032 0.000 1.041 351 V CA 2.100 64.410 62.300 0.017 0.000 1.025 351 V CB -1.436 30.237 31.823 -0.251 0.000 0.656 351 V HN 0.823 nan 8.190 nan 0.000 0.451 352 T N -1.547 112.874 114.554 -0.222 0.000 2.777 352 T HA -0.250 4.100 4.350 0.000 0.000 0.266 352 T C 1.756 176.392 174.700 -0.107 0.000 1.040 352 T CA 1.699 63.520 62.100 -0.466 0.000 1.141 352 T CB -0.357 67.964 68.868 -0.913 0.000 0.868 352 T HN 0.573 nan 8.240 nan 0.000 0.444 353 E N 1.718 121.931 120.200 0.022 0.000 2.038 353 E HA -0.147 4.203 4.350 0.000 0.000 0.195 353 E C 2.525 179.212 176.600 0.146 0.000 1.000 353 E CA 1.161 57.623 56.400 0.103 0.000 0.803 353 E CB -0.514 29.258 29.700 0.121 0.000 0.750 353 E HN 0.605 nan 8.360 nan 0.000 0.448 354 A N 1.004 123.919 122.820 0.158 0.000 1.940 354 A HA -0.186 4.134 4.320 0.000 0.000 0.219 354 A C 2.221 179.992 177.584 0.312 0.000 1.176 354 A CA 1.303 53.450 52.037 0.183 0.000 0.631 354 A CB -0.670 18.332 19.000 0.004 0.000 0.814 354 A HN 0.332 nan 8.150 nan 0.000 0.446 355 L N -0.514 120.898 121.223 0.316 0.000 2.027 355 L HA -0.174 4.166 4.340 0.000 0.000 0.206 355 L C 2.448 179.452 176.870 0.223 0.000 1.074 355 L CA 0.821 55.838 54.840 0.295 0.000 0.745 355 L CB -0.469 41.581 42.059 -0.015 0.000 0.898 355 L HN 0.307 nan 8.230 nan 0.000 0.433 356 I N -0.030 120.641 120.570 0.168 0.000 2.163 356 I HA -0.286 3.884 4.170 0.000 0.000 0.243 356 I C 2.698 178.949 176.117 0.224 0.000 1.085 356 I CA 1.555 62.989 61.300 0.223 0.000 1.347 356 I CB -1.199 36.925 38.000 0.205 0.000 1.044 356 I HN 0.275 nan 8.210 nan 0.000 0.408 357 R N -0.101 120.522 120.500 0.206 0.000 2.091 357 R HA -0.159 4.181 4.340 0.000 0.000 0.238 357 R C 2.284 178.702 176.300 0.197 0.000 1.136 357 R CA 2.108 58.326 56.100 0.195 0.000 0.959 357 R CB -0.519 29.896 30.300 0.191 0.000 0.856 357 R HN 0.362 nan 8.270 nan 0.000 0.437 358 T N -0.534 114.167 114.554 0.246 0.000 2.851 358 T HA -0.070 4.280 4.350 0.000 0.000 0.262 358 T C 1.858 176.696 174.700 0.231 0.000 1.043 358 T CA 0.964 63.209 62.100 0.242 0.000 1.140 358 T CB -0.004 69.107 68.868 0.406 0.000 0.872 358 T HN 0.353 nan 8.240 nan 0.000 0.446 359 C N 0.152 119.632 119.300 0.300 0.000 2.590 359 C HA 0.361 4.821 4.460 0.000 0.000 0.272 359 C C 2.130 177.281 174.990 0.268 0.000 1.338 359 C CA -0.042 59.168 59.018 0.320 0.000 1.746 359 C CB -0.636 27.425 27.740 0.535 0.000 2.020 359 C HN 0.364 nan 8.230 nan 0.000 0.531 360 L N -0.853 120.520 121.223 0.250 0.000 2.624 360 L HA 0.344 4.684 4.340 0.000 0.000 0.222 360 L C 1.435 178.386 176.870 0.135 0.000 1.046 360 L CA 1.298 56.255 54.840 0.194 0.000 0.872 360 L CB -0.221 41.968 42.059 0.218 0.000 1.190 360 L HN 0.150 nan 8.230 nan 0.000 0.487 361 L N -0.537 120.769 121.223 0.139 0.000 2.741 361 L HA 0.236 4.576 4.340 0.000 0.000 0.237 361 L C 0.056 176.991 176.870 0.110 0.000 1.178 361 L CA -0.137 54.774 54.840 0.118 0.000 0.973 361 L CB -0.661 41.480 42.059 0.137 0.000 1.255 361 L HN 0.299 nan 8.230 nan 0.000 0.498 362 N N 0.886 119.652 118.700 0.110 0.000 2.693 362 N HA -0.227 4.513 4.740 0.000 0.000 0.250 362 N C -0.205 175.359 175.510 0.089 0.000 1.033 362 N CA 0.523 53.625 53.050 0.087 0.000 0.747 362 N CB -0.894 37.625 38.487 0.054 0.000 0.964 362 N HN 0.571 nan 8.380 nan 0.000 0.540 363 E N 0.187 120.470 120.200 0.138 0.000 2.404 363 E HA 0.245 4.595 4.350 0.000 0.000 0.261 363 E C 0.746 177.431 176.600 0.142 0.000 1.074 363 E CA 0.527 57.069 56.400 0.237 0.000 0.917 363 E CB 0.680 30.579 29.700 0.332 0.000 0.965 363 E HN 0.374 nan 8.360 nan 0.000 0.433 364 T N -1.700 112.970 114.554 0.193 0.000 2.696 364 T HA 0.748 5.098 4.350 0.000 0.000 0.291 364 T C 0.300 174.979 174.700 -0.035 0.000 1.095 364 T CA -0.445 61.675 62.100 0.034 0.000 1.026 364 T CB 1.771 70.665 68.868 0.044 0.000 1.390 364 T HN 0.842 nan 8.240 nan 0.000 0.513 365 G N 0.129 108.884 108.800 -0.075 0.000 2.549 365 G HA2 0.026 3.986 3.960 0.000 0.000 0.404 365 G HA3 0.026 3.986 3.960 0.000 0.000 0.404 365 G C -0.801 174.031 174.900 -0.112 0.000 1.292 365 G CA 0.030 45.062 45.100 -0.114 0.000 0.935 365 G HN 0.757 nan 8.290 nan 0.000 0.512 366 D N 0.774 121.132 120.400 -0.069 0.000 2.395 366 D HA 0.327 4.967 4.640 0.000 0.000 0.213 366 D C 0.647 177.010 176.300 0.106 0.000 1.110 366 D CA 0.776 54.805 54.000 0.049 0.000 0.835 366 D CB 0.950 41.773 40.800 0.038 0.000 0.965 366 D HN 0.532 nan 8.370 nan 0.000 0.505 367 E N 0.561 120.752 120.200 -0.014 0.000 2.352 367 E HA 0.262 4.612 4.350 0.000 0.000 0.280 367 E C -2.591 173.970 176.600 -0.066 0.000 0.930 367 E CA -1.864 54.559 56.400 0.037 0.000 0.765 367 E CB 2.545 32.225 29.700 -0.034 0.000 1.219 367 E HN -0.208 nan 8.360 nan 0.000 0.434 368 P HA 0.063 nan 4.420 nan 0.000 0.267 368 P C -0.658 176.670 177.300 0.047 0.000 1.209 368 P CA 0.132 63.301 63.100 0.114 0.000 0.763 368 P CB 0.078 31.907 31.700 0.216 0.000 0.816 369 F N 1.772 121.763 119.950 0.069 0.000 2.602 369 F HA 0.017 4.545 4.527 0.000 0.000 0.367 369 F C 1.676 177.479 175.800 0.005 0.000 1.126 369 F CA 0.838 58.810 58.000 -0.047 0.000 1.321 369 F CB 0.272 39.145 39.000 -0.211 0.000 1.094 369 F HN 0.309 nan 8.300 nan 0.000 0.594 370 Q N 1.667 121.542 119.800 0.125 0.000 2.215 370 Q HA 0.481 4.821 4.340 0.000 0.000 0.256 370 Q C -1.143 174.847 176.000 -0.017 0.000 0.972 370 Q CA -0.520 55.373 55.803 0.149 0.000 0.889 370 Q CB 1.811 30.615 28.738 0.111 0.000 1.281 370 Q HN 0.595 nan 8.270 nan 0.000 0.456 371 Y N -0.874 119.481 120.300 0.092 0.000 3.323 371 Y HA 0.465 5.016 4.550 0.000 0.000 0.285 371 Y C -0.281 175.645 175.900 0.043 0.000 1.897 371 Y CA -0.921 57.216 58.100 0.062 0.000 0.959 371 Y CB 0.822 39.312 38.460 0.051 0.000 1.453 371 Y HN 0.289 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.551 120.400 0.251 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.131 0.000 0.838 372 K CB 0.000 32.557 32.500 0.094 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543