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_O 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 0.000 174.748 174.700 0.080 0.000 1.109 3 T CA 0.000 62.194 62.100 0.157 0.000 1.349 3 T CB 0.000 68.952 68.868 0.140 0.000 0.612 4 S N 1.837 117.501 115.700 -0.059 0.000 2.568 4 S HA 0.604 5.074 4.470 -0.000 0.000 0.282 4 S C 1.836 176.378 174.600 -0.096 0.000 1.338 4 S CA 0.111 58.269 58.200 -0.071 0.000 1.045 4 S CB 1.064 64.206 63.200 -0.097 0.000 0.873 4 S HN 0.834 nan 8.310 nan 0.000 0.516 5 A N 3.905 126.743 122.820 0.031 0.000 1.908 5 A HA -0.032 4.288 4.320 -0.000 0.000 0.218 5 A C 2.400 179.997 177.584 0.020 0.000 1.181 5 A CA 1.989 54.097 52.037 0.120 0.000 0.627 5 A CB -1.457 17.589 19.000 0.077 0.000 0.818 5 A HN 0.994 nan 8.150 nan 0.000 0.445 6 S N 0.651 116.318 115.700 -0.054 0.000 2.402 6 S HA -0.148 4.322 4.470 -0.000 0.000 0.229 6 S C 2.160 176.686 174.600 -0.123 0.000 1.021 6 S CA 1.462 59.617 58.200 -0.075 0.000 0.974 6 S CB -0.498 62.648 63.200 -0.089 0.000 0.800 6 S HN 0.916 nan 8.310 nan 0.000 0.484 7 S N 1.668 117.238 115.700 -0.216 0.000 2.469 7 S HA -0.131 4.339 4.470 -0.000 0.000 0.238 7 S C 1.315 175.738 174.600 -0.294 0.000 0.998 7 S CA 0.764 58.796 58.200 -0.280 0.000 0.957 7 S CB -0.626 62.379 63.200 -0.325 0.000 0.764 7 S HN 0.628 nan 8.310 nan 0.000 0.514 8 H N 0.701 119.764 119.070 -0.012 0.000 2.548 8 H HA 0.392 4.948 4.556 -0.000 0.000 0.265 8 H C 0.627 175.949 175.328 -0.010 0.000 0.969 8 H CA -0.147 55.898 56.048 -0.004 0.000 1.155 8 H CB -0.173 29.590 29.762 0.001 0.000 1.394 8 H HN 0.394 nan 8.280 nan 0.000 0.570 9 L N 1.708 122.959 121.223 0.047 0.000 2.467 9 L HA -0.024 4.316 4.340 -0.000 0.000 0.270 9 L C 1.338 178.219 176.870 0.017 0.000 1.205 9 L CA -0.120 54.736 54.840 0.025 0.000 0.828 9 L CB 0.348 42.403 42.059 -0.007 0.000 1.101 9 L HN 0.130 nan 8.230 nan 0.000 0.479 10 N N 2.106 120.819 118.700 0.022 0.000 2.406 10 N HA -0.051 4.689 4.740 -0.000 0.000 0.274 10 N C 0.537 176.053 175.510 0.011 0.000 1.249 10 N CA 0.001 53.064 53.050 0.021 0.000 0.951 10 N CB 0.793 39.296 38.487 0.027 0.000 1.241 10 N HN 0.436 nan 8.380 nan 0.000 0.485 11 K N 2.866 123.263 120.400 -0.005 0.000 2.217 11 K HA -0.012 4.308 4.320 -0.000 0.000 0.202 11 K C 1.717 178.315 176.600 -0.004 0.000 1.051 11 K CA 0.643 56.917 56.287 -0.022 0.000 0.952 11 K CB -0.533 31.934 32.500 -0.055 0.000 0.736 11 K HN 0.653 nan 8.250 nan 0.000 0.453 12 G N 1.283 110.086 108.800 0.005 0.000 2.432 12 G HA2 -0.201 3.759 3.960 -0.000 0.000 0.219 12 G HA3 -0.201 3.759 3.960 -0.000 0.000 0.219 12 G C 1.668 176.584 174.900 0.027 0.000 1.135 12 G CA 0.376 45.481 45.100 0.009 0.000 0.767 12 G HN 0.212 nan 8.290 nan 0.000 0.550 13 I N 0.148 120.748 120.570 0.050 0.000 2.142 13 I HA -0.160 4.010 4.170 -0.000 0.000 0.240 13 I C 2.764 178.999 176.117 0.197 0.000 1.078 13 I CA 1.361 62.726 61.300 0.108 0.000 1.343 13 I CB -0.196 37.878 38.000 0.124 0.000 1.046 13 I HN 0.125 nan 8.210 nan 0.000 0.405 14 K N 0.489 120.968 120.400 0.132 0.000 2.044 14 K HA -0.317 4.003 4.320 -0.000 0.000 0.210 14 K C 2.236 178.913 176.600 0.127 0.000 1.049 14 K CA 1.916 58.278 56.287 0.126 0.000 0.927 14 K CB -0.133 32.382 32.500 0.026 0.000 0.713 14 K HN 0.109 nan 8.250 nan 0.000 0.443 15 Q N 0.842 120.678 119.800 0.061 0.000 2.112 15 Q HA -0.131 4.209 4.340 -0.000 0.000 0.206 15 Q C 1.988 178.004 176.000 0.028 0.000 0.987 15 Q CA 1.674 57.495 55.803 0.032 0.000 0.858 15 Q CB -0.511 28.229 28.738 0.003 0.000 0.905 15 Q HN 0.208 nan 8.270 nan 0.000 0.420 16 V N -0.040 119.878 119.914 0.007 0.000 2.282 16 V HA -0.308 3.812 4.120 -0.000 0.000 0.249 16 V C 1.927 177.961 176.094 -0.101 0.000 1.057 16 V CA 2.206 64.456 62.300 -0.085 0.000 1.032 16 V CB -0.733 30.979 31.823 -0.185 0.000 0.645 16 V HN 0.406 nan 8.190 nan 0.000 0.447 17 Y N -1.880 118.416 120.300 -0.007 0.000 2.263 17 Y HA -0.119 4.431 4.550 -0.000 0.000 0.292 17 Y C 2.477 178.376 175.900 -0.001 0.000 1.130 17 Y CA 1.005 59.104 58.100 -0.003 0.000 1.179 17 Y CB -0.332 38.126 38.460 -0.003 0.000 0.998 17 Y HN 0.142 nan 8.280 nan 0.000 0.532 18 M N -0.445 119.244 119.600 0.149 0.000 2.549 18 M HA -0.078 4.402 4.480 -0.000 0.000 0.260 18 M C 1.492 177.821 176.300 0.049 0.000 1.076 18 M CA 1.117 56.469 55.300 0.085 0.000 1.090 18 M CB -1.171 31.463 32.600 0.057 0.000 1.418 18 M HN 0.263 nan 8.290 nan 0.000 0.486 19 S N -0.835 114.884 115.700 0.031 0.000 2.574 19 S HA 0.340 4.810 4.470 -0.000 0.000 0.242 19 S C 0.374 174.979 174.600 0.008 0.000 0.982 19 S CA -0.502 57.705 58.200 0.011 0.000 0.977 19 S CB -0.443 62.754 63.200 -0.005 0.000 0.814 19 S HN 0.311 nan 8.310 nan 0.000 0.464 20 L N 2.512 123.749 121.223 0.022 0.000 2.367 20 L HA 0.379 4.719 4.340 -0.000 0.000 0.275 20 L C -2.270 174.617 176.870 0.027 0.000 1.129 20 L CA -2.010 52.843 54.840 0.021 0.000 0.839 20 L CB 0.065 42.149 42.059 0.042 0.000 1.133 20 L HN 0.044 nan 8.230 nan 0.000 0.453 21 P HA -0.022 nan 4.420 nan 0.000 0.263 21 P C 0.009 177.325 177.300 0.028 0.000 1.195 21 P CA -0.151 62.962 63.100 0.022 0.000 0.762 21 P CB 0.548 32.257 31.700 0.015 0.000 0.799 22 Q N 2.834 122.653 119.800 0.032 0.000 2.354 22 Q HA 0.171 4.511 4.340 -0.000 0.000 0.203 22 Q C 0.802 176.820 176.000 0.030 0.000 0.933 22 Q CA 0.640 56.465 55.803 0.036 0.000 0.901 22 Q CB -0.048 28.715 28.738 0.043 0.000 1.007 22 Q HN 0.530 nan 8.270 nan 0.000 0.495 23 G N 1.096 109.911 108.800 0.025 0.000 2.548 23 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.208 23 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.208 23 G C -0.253 174.659 174.900 0.020 0.000 1.308 23 G CA -0.016 45.097 45.100 0.021 0.000 0.924 23 G HN 0.296 nan 8.290 nan 0.000 0.540 24 E N 0.473 120.683 120.200 0.017 0.000 2.216 24 E HA 0.039 4.389 4.350 -0.000 0.000 0.192 24 E C 1.157 177.767 176.600 0.016 0.000 0.988 24 E CA 0.690 57.098 56.400 0.014 0.000 0.834 24 E CB 0.001 29.707 29.700 0.010 0.000 0.772 24 E HN 0.355 nan 8.360 nan 0.000 0.479 25 K N 1.053 121.463 120.400 0.017 0.000 2.286 25 K HA 0.209 4.529 4.320 -0.000 0.000 0.256 25 K C -0.179 176.437 176.600 0.027 0.000 0.999 25 K CA 0.061 56.359 56.287 0.018 0.000 0.908 25 K CB 1.265 33.776 32.500 0.018 0.000 0.981 25 K HN -0.138 nan 8.250 nan 0.000 0.500 26 V N 1.603 121.534 119.914 0.029 0.000 2.888 26 V HA 0.165 4.285 4.120 -0.000 0.000 0.309 26 V C -0.708 175.417 176.094 0.052 0.000 1.114 26 V CA -0.946 61.379 62.300 0.041 0.000 0.940 26 V CB 2.144 33.989 31.823 0.037 0.000 1.021 26 V HN 0.628 nan 8.190 nan 0.000 0.426 27 Q N 2.480 122.324 119.800 0.074 0.000 2.257 27 Q HA 0.770 5.110 4.340 -0.000 0.000 0.255 27 Q C -0.366 175.712 176.000 0.129 0.000 0.920 27 Q CA -0.444 55.419 55.803 0.099 0.000 0.927 27 Q CB 2.199 31.003 28.738 0.110 0.000 1.229 27 Q HN 0.892 nan 8.270 nan 0.000 0.433 28 A N 3.402 126.322 122.820 0.167 0.000 2.319 28 A HA 0.553 4.873 4.320 -0.000 0.000 0.310 28 A C -0.858 176.943 177.584 0.360 0.000 1.152 28 A CA -0.653 51.524 52.037 0.232 0.000 0.783 28 A CB 0.823 19.980 19.000 0.263 0.000 1.184 28 A HN 0.844 nan 8.150 nan 0.000 0.474 29 M N 3.441 123.227 119.600 0.310 0.000 2.080 29 M HA 0.511 4.991 4.480 -0.000 0.000 0.350 29 M C -1.763 174.756 176.300 0.366 0.000 1.173 29 M CA -0.346 55.166 55.300 0.352 0.000 1.052 29 M CB 0.273 33.026 32.600 0.255 0.000 1.577 29 M HN 0.638 nan 8.290 nan 0.000 0.455 30 Y N 5.508 125.986 120.300 0.297 0.000 2.316 30 Y HA 0.492 5.042 4.550 -0.000 0.000 0.331 30 Y C -0.237 175.832 175.900 0.281 0.000 1.083 30 Y CA -0.370 57.922 58.100 0.320 0.000 1.206 30 Y CB 0.728 39.462 38.460 0.457 0.000 1.195 30 Y HN 0.554 nan 8.280 nan 0.000 0.497 31 I N 3.994 124.748 120.570 0.307 0.000 2.474 31 I HA 0.435 4.605 4.170 -0.000 0.000 0.294 31 I C -0.927 175.434 176.117 0.407 0.000 1.005 31 I CA -0.681 60.676 61.300 0.095 0.000 1.113 31 I CB 1.378 39.234 38.000 -0.239 0.000 1.289 31 I HN 0.758 nan 8.210 nan 0.000 0.436 32 W N 5.446 126.717 121.300 -0.049 0.000 3.018 32 W HA 0.762 5.422 4.660 -0.000 0.000 0.352 32 W C -2.151 174.298 176.519 -0.116 0.000 1.230 32 W CA -1.025 56.267 57.345 -0.088 0.000 1.162 32 W CB 0.428 29.777 29.460 -0.186 0.000 1.483 32 W HN 0.073 nan 8.180 nan 0.000 0.584 33 I N 2.925 123.545 120.570 0.083 0.000 2.331 33 I HA 0.103 4.273 4.170 -0.000 0.000 0.292 33 I C 0.498 176.646 176.117 0.051 0.000 0.998 33 I CA -0.535 60.697 61.300 -0.114 0.000 1.267 33 I CB 0.545 38.371 38.000 -0.289 0.000 1.386 33 I HN 0.374 nan 8.210 nan 0.000 0.476 34 D N 4.212 124.600 120.400 -0.020 0.000 2.383 34 D HA -0.052 4.588 4.640 -0.000 0.000 0.233 34 D C 1.305 177.711 176.300 0.176 0.000 1.233 34 D CA 0.551 54.603 54.000 0.088 0.000 0.881 34 D CB 1.021 41.888 40.800 0.111 0.000 1.212 34 D HN 0.765 nan 8.370 nan 0.000 0.467 35 G N -0.356 108.598 108.800 0.258 0.000 2.559 35 G HA2 -0.186 3.774 3.960 -0.000 0.000 0.216 35 G HA3 -0.186 3.774 3.960 -0.000 0.000 0.216 35 G C 1.326 176.342 174.900 0.193 0.000 1.126 35 G CA 1.275 46.526 45.100 0.253 0.000 0.778 35 G HN 0.575 nan 8.290 nan 0.000 0.543 36 T N -2.758 111.910 114.554 0.191 0.000 3.088 36 T HA 0.317 4.667 4.350 -0.000 0.000 0.259 36 T C 2.080 176.850 174.700 0.117 0.000 1.122 36 T CA 0.957 63.116 62.100 0.097 0.000 1.095 36 T CB -0.005 68.912 68.868 0.081 0.000 0.930 36 T HN 1.145 nan 8.240 nan 0.000 0.508 37 G N 1.267 110.154 108.800 0.145 0.000 2.175 37 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.265 37 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.265 37 G C 0.601 175.674 174.900 0.288 0.000 0.979 37 G CA 0.726 45.937 45.100 0.185 0.000 0.663 37 G HN 0.606 nan 8.290 nan 0.000 0.533 38 E N -0.934 119.421 120.200 0.258 0.000 2.441 38 E HA 0.250 4.600 4.350 -0.000 0.000 0.207 38 E C 1.603 178.412 176.600 0.349 0.000 0.803 38 E CA 0.173 56.781 56.400 0.347 0.000 1.240 38 E CB 0.526 30.366 29.700 0.233 0.000 1.233 38 E HN 0.429 nan 8.360 nan 0.000 0.590 39 G N 1.346 110.265 108.800 0.198 0.000 2.448 39 G HA2 0.534 4.494 3.960 -0.000 0.000 0.285 39 G HA3 0.534 4.494 3.960 -0.000 0.000 0.285 39 G C -0.570 174.357 174.900 0.044 0.000 1.176 39 G CA -0.406 44.765 45.100 0.119 0.000 0.852 39 G HN -0.079 nan 8.290 nan 0.000 0.530 40 L N 1.008 122.241 121.223 0.017 0.000 2.334 40 L HA 0.651 4.991 4.340 -0.000 0.000 0.273 40 L C 0.175 176.868 176.870 -0.295 0.000 1.013 40 L CA -1.085 53.712 54.840 -0.072 0.000 0.816 40 L CB 1.897 44.091 42.059 0.224 0.000 1.278 40 L HN 0.361 nan 8.230 nan 0.000 0.431 41 R N 1.061 121.126 120.500 -0.725 0.000 2.892 41 R HA 0.834 5.174 4.340 -0.000 0.000 0.265 41 R C -1.024 174.601 176.300 -1.125 0.000 1.025 41 R CA -0.596 54.852 56.100 -1.087 0.000 0.982 41 R CB 1.982 31.216 30.300 -1.776 0.000 1.185 41 R HN 0.907 nan 8.270 nan 0.000 0.484 42 C N -1.408 117.413 119.300 -0.797 0.000 3.292 42 C HA 0.769 5.229 4.460 -0.000 0.000 0.338 42 C C -1.244 173.724 174.990 -0.037 0.000 1.323 42 C CA -1.029 57.792 59.018 -0.328 0.000 1.232 42 C CB 2.104 29.811 27.740 -0.056 0.000 1.517 42 C HN 0.971 nan 8.230 nan 0.000 0.470 43 K N 0.247 120.766 120.400 0.197 0.000 2.571 43 K HA 0.854 5.174 4.320 -0.000 0.000 0.289 43 K C -1.372 175.452 176.600 0.372 0.000 1.028 43 K CA -0.312 56.088 56.287 0.189 0.000 0.895 43 K CB 1.701 34.224 32.500 0.038 0.000 1.534 43 K HN 0.718 nan 8.250 nan 0.000 0.421 44 T N 1.018 115.806 114.554 0.390 0.000 2.886 44 T HA 0.495 4.845 4.350 -0.000 0.000 0.292 44 T C -1.212 173.716 174.700 0.379 0.000 1.012 44 T CA -0.942 61.393 62.100 0.392 0.000 0.982 44 T CB 1.209 70.221 68.868 0.240 0.000 1.018 44 T HN 0.662 nan 8.240 nan 0.000 0.451 45 R N 0.549 121.157 120.500 0.180 0.000 2.807 45 R HA 0.759 5.099 4.340 -0.000 0.000 0.276 45 R C -0.992 175.289 176.300 -0.032 0.000 0.979 45 R CA -0.874 55.175 56.100 -0.086 0.000 0.928 45 R CB 0.820 30.724 30.300 -0.660 0.000 1.191 45 R HN 0.447 nan 8.270 nan 0.000 0.471 46 T N 2.761 117.287 114.554 -0.047 0.000 2.897 46 T HA 0.388 4.738 4.350 -0.000 0.000 0.294 46 T C 0.201 174.873 174.700 -0.047 0.000 1.004 46 T CA -0.462 61.626 62.100 -0.020 0.000 1.106 46 T CB 0.619 69.480 68.868 -0.011 0.000 0.949 46 T HN 0.307 nan 8.240 nan 0.000 0.520 47 L N 1.461 122.675 121.223 -0.015 0.000 2.301 47 L HA 0.463 4.803 4.340 -0.000 0.000 0.264 47 L C 0.703 177.568 176.870 -0.008 0.000 1.016 47 L CA -0.999 53.830 54.840 -0.018 0.000 0.821 47 L CB 1.694 43.754 42.059 0.002 0.000 1.346 47 L HN 0.554 nan 8.230 nan 0.000 0.429 48 D N -0.070 120.323 120.400 -0.012 0.000 2.323 48 D HA 0.023 4.663 4.640 -0.000 0.000 0.209 48 D C 0.291 176.591 176.300 -0.000 0.000 0.973 48 D CA 0.730 54.726 54.000 -0.007 0.000 0.874 48 D CB 0.625 41.418 40.800 -0.011 0.000 0.930 48 D HN 0.585 nan 8.370 nan 0.000 0.521 49 S N -1.059 114.642 115.700 0.002 0.000 2.611 49 S HA 0.173 4.643 4.470 -0.000 0.000 0.268 49 S C -0.778 173.827 174.600 0.008 0.000 1.156 49 S CA -1.065 57.138 58.200 0.006 0.000 0.817 49 S CB 2.272 65.474 63.200 0.002 0.000 1.122 49 S HN -0.025 nan 8.310 nan 0.000 0.466 50 E N 2.505 122.711 120.200 0.010 0.000 2.406 50 E HA 0.217 4.567 4.350 -0.000 0.000 0.258 50 E C -1.941 174.661 176.600 0.003 0.000 1.043 50 E CA -1.415 54.991 56.400 0.010 0.000 0.929 50 E CB 0.195 29.901 29.700 0.010 0.000 0.969 50 E HN 0.381 nan 8.360 nan 0.000 0.462 51 P HA 0.001 nan 4.420 nan 0.000 0.268 51 P C -0.271 177.021 177.300 -0.013 0.000 1.205 51 P CA -0.135 62.962 63.100 -0.005 0.000 0.771 51 P CB 1.132 32.829 31.700 -0.005 0.000 0.858 52 K N 1.056 121.446 120.400 -0.016 0.000 2.379 52 K HA 0.282 4.602 4.320 -0.000 0.000 0.194 52 K C 0.639 177.221 176.600 -0.030 0.000 1.031 52 K CA 0.384 56.659 56.287 -0.021 0.000 1.037 52 K CB -0.066 32.424 32.500 -0.016 0.000 0.824 52 K HN 0.772 nan 8.250 nan 0.000 0.516 53 G N -1.982 106.799 108.800 -0.032 0.000 2.547 53 G HA2 0.123 4.083 3.960 -0.000 0.000 0.291 53 G HA3 0.123 4.083 3.960 -0.000 0.000 0.291 53 G C -0.200 174.675 174.900 -0.042 0.000 1.471 53 G CA -0.274 44.800 45.100 -0.044 0.000 0.798 53 G HN -0.140 nan 8.290 nan 0.000 0.504 54 V N 0.181 120.062 119.914 -0.055 0.000 2.546 54 V HA -0.174 3.946 4.120 -0.000 0.000 0.254 54 V C 2.443 178.522 176.094 -0.024 0.000 1.076 54 V CA 3.325 65.595 62.300 -0.050 0.000 1.087 54 V CB -0.466 31.325 31.823 -0.055 0.000 0.674 54 V HN 0.801 nan 8.190 nan 0.000 0.470 55 E N 0.187 120.378 120.200 -0.016 0.000 2.204 55 E HA -0.174 4.176 4.350 -0.000 0.000 0.194 55 E C 1.932 178.531 176.600 -0.002 0.000 0.989 55 E CA 1.333 57.730 56.400 -0.005 0.000 0.824 55 E CB -0.335 29.362 29.700 -0.006 0.000 0.756 55 E HN 0.742 nan 8.360 nan 0.000 0.477 56 E N 0.288 120.484 120.200 -0.006 0.000 2.511 56 E HA 0.038 4.388 4.350 -0.000 0.000 0.196 56 E C -0.209 176.396 176.600 0.008 0.000 1.066 56 E CA -0.001 56.398 56.400 -0.002 0.000 0.871 56 E CB 0.039 29.736 29.700 -0.006 0.000 0.863 56 E HN 0.259 nan 8.360 nan 0.000 0.520 57 L N 2.836 124.069 121.223 0.016 0.000 2.289 57 L HA 0.292 4.632 4.340 -0.000 0.000 0.285 57 L C -1.972 174.952 176.870 0.089 0.000 1.049 57 L CA -2.293 52.576 54.840 0.048 0.000 0.804 57 L CB 0.545 42.614 42.059 0.016 0.000 1.195 57 L HN -0.144 nan 8.230 nan 0.000 0.428 58 P HA 0.043 nan 4.420 nan 0.000 0.268 58 P C -0.570 176.842 177.300 0.186 0.000 1.208 58 P CA -0.186 62.964 63.100 0.083 0.000 0.777 58 P CB 0.601 32.293 31.700 -0.014 0.000 0.875 59 E N 0.160 120.451 120.200 0.151 0.000 2.391 59 E HA 0.240 4.590 4.350 -0.000 0.000 0.255 59 E C -0.606 176.157 176.600 0.272 0.000 1.187 59 E CA 0.082 56.622 56.400 0.234 0.000 0.941 59 E CB 0.527 30.328 29.700 0.168 0.000 1.010 59 E HN 0.444 nan 8.360 nan 0.000 0.458 60 W N 0.767 122.117 121.300 0.083 0.000 2.961 60 W HA 0.264 4.924 4.660 0.000 0.000 0.368 60 W C -1.403 175.082 176.519 -0.057 0.000 1.213 60 W CA -0.602 56.705 57.345 -0.063 0.000 1.173 60 W CB 0.995 30.248 29.460 -0.344 0.000 1.487 60 W HN 0.658 nan 8.180 nan 0.000 0.585 61 N N 0.966 119.617 118.700 -0.081 0.000 2.647 61 N HA 0.712 5.452 4.740 -0.000 0.000 0.266 61 N C -1.423 173.751 175.510 -0.559 0.000 1.373 61 N CA -0.384 52.385 53.050 -0.469 0.000 0.807 61 N CB 2.934 41.094 38.487 -0.545 0.000 1.513 61 N HN 0.358 nan 8.380 nan 0.000 0.505 62 F N -2.322 117.238 119.950 -0.649 0.000 2.817 62 F HA 0.424 4.951 4.527 -0.000 0.000 0.317 62 F C -1.646 173.945 175.800 -0.348 0.000 1.168 62 F CA -1.137 56.552 58.000 -0.518 0.000 0.911 62 F CB 0.830 39.481 39.000 -0.581 0.000 1.337 62 F HN 0.271 nan 8.300 nan 0.000 0.464 63 D N 0.982 121.365 120.400 -0.027 0.000 2.365 63 D HA 0.280 4.920 4.640 -0.000 0.000 0.237 63 D C 1.148 177.467 176.300 0.031 0.000 1.190 63 D CA 0.350 54.292 54.000 -0.096 0.000 0.867 63 D CB 1.451 42.228 40.800 -0.039 0.000 1.050 63 D HN 0.882 nan 8.370 nan 0.000 0.491 64 G N 2.366 111.045 108.800 -0.201 0.000 2.509 64 G HA2 -0.221 3.739 3.960 -0.000 0.000 0.218 64 G HA3 -0.221 3.739 3.960 -0.000 0.000 0.218 64 G C 1.418 176.347 174.900 0.049 0.000 1.124 64 G CA 0.900 45.993 45.100 -0.011 0.000 0.776 64 G HN 0.540 nan 8.290 nan 0.000 0.547 65 S N -0.055 115.639 115.700 -0.011 0.000 2.489 65 S HA 0.046 4.516 4.470 -0.000 0.000 0.228 65 S C 2.025 176.597 174.600 -0.046 0.000 0.995 65 S CA 1.151 59.343 58.200 -0.013 0.000 0.934 65 S CB -0.011 63.173 63.200 -0.027 0.000 0.771 65 S HN 0.109 nan 8.310 nan 0.000 0.522 66 S N 1.545 117.218 115.700 -0.045 0.000 2.593 66 S HA 0.124 4.594 4.470 -0.000 0.000 0.217 66 S C 1.106 175.556 174.600 -0.249 0.000 0.966 66 S CA 0.654 58.782 58.200 -0.120 0.000 0.914 66 S CB 0.150 63.315 63.200 -0.058 0.000 0.776 66 S HN 0.890 nan 8.310 nan 0.000 0.523 67 T N -1.832 112.610 114.554 -0.186 0.000 3.393 67 T HA 0.376 4.726 4.350 -0.000 0.000 0.298 67 T C 0.259 174.876 174.700 -0.138 0.000 1.004 67 T CA -0.577 61.386 62.100 -0.229 0.000 0.956 67 T CB -1.059 67.883 68.868 0.123 0.000 1.182 67 T HN 0.201 nan 8.240 nan 0.000 0.497 68 F N 0.742 120.745 119.950 0.088 0.000 3.091 68 F HA -0.222 4.305 4.527 -0.000 0.000 0.288 68 F C 1.085 176.935 175.800 0.083 0.000 0.907 68 F CA 0.345 58.386 58.000 0.068 0.000 1.028 68 F CB -2.316 36.715 39.000 0.052 0.000 1.022 68 F HN 0.387 nan 8.300 nan 0.000 0.665 69 Q N -0.630 119.290 119.800 0.200 0.000 2.140 69 Q HA 0.247 4.587 4.340 -0.000 0.000 0.227 69 Q C 0.503 176.563 176.000 0.099 0.000 0.798 69 Q CA 0.565 56.468 55.803 0.167 0.000 0.987 69 Q CB 1.353 30.218 28.738 0.213 0.000 1.161 69 Q HN 0.452 nan 8.270 nan 0.000 0.480 70 S N -0.810 114.934 115.700 0.074 0.000 2.636 70 S HA 0.421 4.891 4.470 -0.000 0.000 0.266 70 S C -1.618 172.999 174.600 0.027 0.000 1.147 70 S CA -0.965 57.260 58.200 0.041 0.000 0.815 70 S CB 1.404 64.607 63.200 0.005 0.000 1.119 70 S HN 0.042 nan 8.310 nan 0.000 0.470 71 E N 0.526 120.732 120.200 0.010 0.000 2.227 71 E HA 0.614 4.964 4.350 -0.000 0.000 0.268 71 E C 1.460 178.039 176.600 -0.035 0.000 0.990 71 E CA -0.300 56.099 56.400 -0.002 0.000 0.856 71 E CB 0.404 30.106 29.700 0.003 0.000 1.159 71 E HN 0.889 nan 8.360 nan 0.000 0.401 72 G N 1.430 110.210 108.800 -0.032 0.000 3.331 72 G HA2 -0.471 3.489 3.960 -0.000 0.000 0.259 72 G HA3 -0.471 3.489 3.960 -0.000 0.000 0.259 72 G C 1.504 176.357 174.900 -0.079 0.000 1.004 72 G CA 2.336 47.408 45.100 -0.047 0.000 0.753 72 G HN 0.606 nan 8.290 nan 0.000 1.125 73 S N 0.017 115.660 115.700 -0.094 0.000 2.368 73 S HA -0.054 4.416 4.470 -0.000 0.000 0.225 73 S C 1.371 175.856 174.600 -0.192 0.000 1.030 73 S CA 1.381 59.507 58.200 -0.123 0.000 0.999 73 S CB -0.101 63.032 63.200 -0.112 0.000 0.844 73 S HN 0.434 nan 8.310 nan 0.000 0.459 74 N N 1.796 120.329 118.700 -0.278 0.000 3.025 74 N HA 0.272 5.012 4.740 -0.000 0.000 0.315 74 N C 0.505 175.837 175.510 -0.296 0.000 1.511 74 N CA 0.405 53.179 53.050 -0.460 0.000 1.097 74 N CB 0.996 38.823 38.487 -1.101 0.000 1.395 74 N HN 0.618 nan 8.380 nan 0.000 0.511 75 S N -1.016 114.570 115.700 -0.190 0.000 2.470 75 S HA -0.076 4.394 4.470 -0.000 0.000 0.225 75 S C 0.625 175.103 174.600 -0.204 0.000 1.006 75 S CA -0.099 58.012 58.200 -0.148 0.000 0.934 75 S CB -0.133 62.998 63.200 -0.115 0.000 0.778 75 S HN 0.406 nan 8.310 nan 0.000 0.517 76 D N 1.719 121.985 120.400 -0.224 0.000 2.443 76 D HA 0.228 4.868 4.640 -0.000 0.000 0.239 76 D C 0.077 176.095 176.300 -0.470 0.000 1.136 76 D CA 0.303 54.083 54.000 -0.366 0.000 0.879 76 D CB 0.539 41.165 40.800 -0.290 0.000 1.195 76 D HN 0.256 nan 8.370 nan 0.000 0.443 77 M N 0.482 119.539 119.600 -0.905 0.000 2.667 77 M HA 0.357 4.837 4.480 -0.000 0.000 0.286 77 M C -1.428 174.175 176.300 -1.161 0.000 1.270 77 M CA -0.950 53.812 55.300 -0.897 0.000 0.826 77 M CB 2.296 34.272 32.600 -1.040 0.000 1.743 77 M HN 0.338 nan 8.290 nan 0.000 0.460 78 Y N 0.894 121.022 120.300 -0.286 0.000 2.409 78 Y HA 0.620 5.170 4.550 -0.000 0.000 0.343 78 Y C -0.730 175.183 175.900 0.022 0.000 0.973 78 Y CA -0.681 57.364 58.100 -0.091 0.000 1.064 78 Y CB 1.660 40.122 38.460 0.003 0.000 1.207 78 Y HN 0.435 nan 8.280 nan 0.000 0.452 79 L N 4.211 125.535 121.223 0.168 0.000 2.296 79 L HA 0.631 4.971 4.340 -0.000 0.000 0.286 79 L C -0.941 176.102 176.870 0.289 0.000 1.023 79 L CA -0.933 54.012 54.840 0.175 0.000 0.812 79 L CB 1.195 43.325 42.059 0.119 0.000 1.223 79 L HN 0.334 nan 8.230 nan 0.000 0.421 80 V N 4.440 124.513 119.914 0.264 0.000 2.350 80 V HA 0.311 4.431 4.120 -0.000 0.000 0.285 80 V C -2.143 174.032 176.094 0.136 0.000 1.014 80 V CA -1.999 60.437 62.300 0.226 0.000 0.831 80 V CB 1.303 33.281 31.823 0.259 0.000 1.000 80 V HN 0.573 nan 8.190 nan 0.000 0.433 81 P HA 0.023 nan 4.420 nan 0.000 0.261 81 P C 0.342 177.650 177.300 0.012 0.000 1.165 81 P CA 0.705 63.810 63.100 0.009 0.000 0.759 81 P CB 0.916 32.610 31.700 -0.010 0.000 0.772 82 A N 2.990 125.807 122.820 -0.006 0.000 1.917 82 A HA 0.628 4.948 4.320 -0.000 0.000 0.200 82 A C 0.573 178.207 177.584 0.083 0.000 1.671 82 A CA 0.964 53.018 52.037 0.028 0.000 1.034 82 A CB 0.020 19.005 19.000 -0.026 0.000 1.057 82 A HN 0.562 nan 8.150 nan 0.000 0.507 83 A N -0.445 122.462 122.820 0.146 0.000 2.475 83 A HA 0.780 5.100 4.320 -0.000 0.000 0.301 83 A C -0.826 176.752 177.584 -0.010 0.000 1.059 83 A CA -0.292 51.799 52.037 0.090 0.000 0.710 83 A CB 1.122 20.286 19.000 0.273 0.000 1.288 83 A HN 0.460 nan 8.150 nan 0.000 0.408 84 M N 1.537 120.949 119.600 -0.312 0.000 2.464 84 M HA 0.810 5.290 4.480 -0.000 0.000 0.308 84 M C -2.102 173.840 176.300 -0.597 0.000 1.127 84 M CA -0.424 54.724 55.300 -0.252 0.000 0.913 84 M CB 1.378 33.878 32.600 -0.168 0.000 1.689 84 M HN 0.676 nan 8.290 nan 0.000 0.445 85 F N 1.098 121.036 119.950 -0.019 0.000 2.643 85 F HA 0.571 5.098 4.527 0.000 0.000 0.314 85 F C -0.356 175.433 175.800 -0.018 0.000 1.096 85 F CA -0.902 57.075 58.000 -0.038 0.000 0.953 85 F CB 1.654 40.616 39.000 -0.064 0.000 1.345 85 F HN 0.451 nan 8.300 nan 0.000 0.468 86 R N 0.638 121.238 120.500 0.167 0.000 2.543 86 R HA 0.153 4.493 4.340 -0.000 0.000 0.277 86 R C -0.827 175.587 176.300 0.190 0.000 1.074 86 R CA -0.454 55.717 56.100 0.118 0.000 1.076 86 R CB 0.257 30.536 30.300 -0.035 0.000 0.993 86 R HN 0.404 nan 8.270 nan 0.000 0.459 87 D N 4.002 124.516 120.400 0.190 0.000 2.336 87 D HA 0.063 4.703 4.640 -0.000 0.000 0.249 87 D C -1.568 174.741 176.300 0.015 0.000 1.213 87 D CA -2.144 51.937 54.000 0.135 0.000 0.870 87 D CB 1.305 42.213 40.800 0.180 0.000 1.076 87 D HN 0.285 nan 8.370 nan 0.000 0.483 88 P HA 0.029 nan 4.420 nan 0.000 0.245 88 P C 0.965 177.879 177.300 -0.643 0.000 1.206 88 P CA 0.296 63.044 63.100 -0.586 0.000 0.781 88 P CB -0.001 31.297 31.700 -0.671 0.000 0.994 89 F N 0.146 120.072 119.950 -0.040 0.000 2.473 89 F HA 0.231 4.758 4.527 -0.000 0.000 0.294 89 F C 2.385 178.163 175.800 -0.036 0.000 1.103 89 F CA 0.378 58.351 58.000 -0.045 0.000 1.442 89 F CB -0.154 38.845 39.000 -0.002 0.000 1.097 89 F HN -0.210 nan 8.300 nan 0.000 0.547 90 R N -0.260 120.307 120.500 0.113 0.000 2.419 90 R HA 0.212 4.552 4.340 -0.000 0.000 0.235 90 R C -0.252 176.074 176.300 0.044 0.000 0.899 90 R CA -0.142 56.012 56.100 0.090 0.000 1.048 90 R CB 0.479 30.859 30.300 0.132 0.000 1.182 90 R HN -0.045 nan 8.270 nan 0.000 0.544 91 K N 0.763 121.166 120.400 0.006 0.000 2.217 91 K HA -0.129 4.191 4.320 -0.000 0.000 0.777 91 K C -1.270 175.436 176.600 0.178 0.000 2.546 91 K CA 0.536 56.863 56.287 0.066 0.000 1.648 91 K CB -0.404 32.105 32.500 0.015 0.000 2.776 91 K HN 0.023 nan 8.250 nan 0.000 0.158 92 D N 1.807 122.359 120.400 0.253 0.000 2.449 92 D HA 0.022 4.662 4.640 -0.000 0.000 0.236 92 D C -1.351 175.007 176.300 0.097 0.000 1.149 92 D CA -0.770 53.318 54.000 0.146 0.000 0.878 92 D CB 0.347 41.212 40.800 0.108 0.000 1.198 92 D HN 0.257 nan 8.370 nan 0.000 0.446 93 P HA 0.026 nan 4.420 nan 0.000 0.255 93 P C -0.310 177.031 177.300 0.068 0.000 1.357 93 P CA -0.072 63.063 63.100 0.058 0.000 0.839 93 P CB 0.397 32.122 31.700 0.041 0.000 1.356 94 N N 1.441 120.197 118.700 0.093 0.000 2.445 94 N HA 0.208 4.948 4.740 -0.000 0.000 0.264 94 N C 0.220 175.799 175.510 0.115 0.000 1.227 94 N CA 0.022 53.134 53.050 0.104 0.000 0.963 94 N CB 0.985 39.542 38.487 0.117 0.000 1.188 94 N HN -0.025 nan 8.380 nan 0.000 0.491 95 K N 1.166 121.638 120.400 0.120 0.000 2.426 95 K HA 0.487 4.807 4.320 -0.000 0.000 0.251 95 K C -0.584 176.100 176.600 0.140 0.000 0.941 95 K CA -0.539 55.816 56.287 0.113 0.000 0.808 95 K CB 1.967 34.505 32.500 0.063 0.000 1.265 95 K HN 0.390 nan 8.250 nan 0.000 0.432 96 L N 1.433 122.750 121.223 0.156 0.000 2.309 96 L HA 0.534 4.874 4.340 -0.000 0.000 0.282 96 L C -0.305 176.636 176.870 0.117 0.000 1.036 96 L CA -1.215 53.715 54.840 0.149 0.000 0.806 96 L CB 1.524 43.691 42.059 0.180 0.000 1.220 96 L HN 0.134 nan 8.230 nan 0.000 0.429 97 V N 3.463 123.396 119.914 0.032 0.000 2.385 97 V HA 0.219 4.339 4.120 -0.000 0.000 0.277 97 V C -0.372 175.761 176.094 0.065 0.000 1.012 97 V CA -0.472 61.785 62.300 -0.071 0.000 0.832 97 V CB 1.274 32.784 31.823 -0.521 0.000 1.028 97 V HN 0.411 nan 8.190 nan 0.000 0.436 98 F N 4.928 124.897 119.950 0.033 0.000 2.495 98 F HA 0.514 5.041 4.527 -0.000 0.000 0.365 98 F C 0.363 176.212 175.800 0.081 0.000 1.090 98 F CA -0.475 57.571 58.000 0.077 0.000 1.235 98 F CB 0.496 39.604 39.000 0.180 0.000 1.119 98 F HN 0.433 nan 8.300 nan 0.000 0.562 99 C N 4.953 124.046 119.300 -0.344 0.000 2.719 99 C HA 0.485 4.945 4.460 -0.000 0.000 0.327 99 C C -0.209 174.514 174.990 -0.445 0.000 1.238 99 C CA -0.934 57.927 59.018 -0.262 0.000 1.727 99 C CB 1.807 29.565 27.740 0.030 0.000 2.256 99 C HN 0.753 nan 8.230 nan 0.000 0.489 100 E N 0.489 120.551 120.200 -0.229 0.000 2.242 100 E HA 0.551 4.901 4.350 -0.000 0.000 0.275 100 E C -1.219 175.240 176.600 -0.235 0.000 1.002 100 E CA -0.319 55.919 56.400 -0.269 0.000 0.841 100 E CB 1.704 31.291 29.700 -0.189 0.000 1.109 100 E HN 0.426 nan 8.360 nan 0.000 0.394 101 V N 3.582 123.266 119.914 -0.383 0.000 2.435 101 V HA 0.430 4.550 4.120 -0.000 0.000 0.290 101 V C -0.675 175.098 176.094 -0.535 0.000 1.030 101 V CA -0.560 61.590 62.300 -0.249 0.000 0.881 101 V CB 0.442 32.233 31.823 -0.053 0.000 0.983 101 V HN 0.505 nan 8.190 nan 0.000 0.445 102 F N 2.243 122.184 119.950 -0.015 0.000 2.563 102 F HA 0.582 5.109 4.527 0.000 0.000 0.316 102 F C 0.589 176.391 175.800 0.003 0.000 1.076 102 F CA -0.951 57.032 58.000 -0.028 0.000 0.921 102 F CB 1.952 40.932 39.000 -0.033 0.000 1.209 102 F HN 0.343 nan 8.300 nan 0.000 0.462 103 K N 0.756 121.259 120.400 0.171 0.000 2.273 103 K HA 0.107 4.427 4.320 -0.000 0.000 0.240 103 K C 0.826 177.541 176.600 0.191 0.000 1.056 103 K CA -0.339 56.027 56.287 0.131 0.000 0.910 103 K CB 0.323 32.864 32.500 0.069 0.000 1.196 103 K HN 0.813 nan 8.250 nan 0.000 0.509 104 Y N 0.357 120.730 120.300 0.122 0.000 2.333 104 Y HA -0.159 4.391 4.550 -0.000 0.000 0.290 104 Y C 1.173 177.101 175.900 0.046 0.000 1.144 104 Y CA 1.347 59.550 58.100 0.171 0.000 1.228 104 Y CB -0.544 37.971 38.460 0.092 0.000 0.985 104 Y HN 0.583 nan 8.280 nan 0.000 0.542 105 N N 0.777 118.934 118.700 -0.905 0.000 2.362 105 N HA 0.010 4.750 4.740 -0.000 0.000 0.204 105 N C 0.049 175.362 175.510 -0.328 0.000 1.166 105 N CA 0.081 52.731 53.050 -0.667 0.000 0.831 105 N CB -0.402 37.608 38.487 -0.795 0.000 1.008 105 N HN 0.441 nan 8.380 nan 0.000 0.472 106 R N -1.835 118.521 120.500 -0.240 0.000 3.863 106 R HA -0.216 4.124 4.340 -0.000 0.000 0.313 106 R C -0.671 175.561 176.300 -0.114 0.000 1.202 106 R CA 0.933 56.905 56.100 -0.212 0.000 0.852 106 R CB -1.744 28.365 30.300 -0.319 0.000 1.292 106 R HN 0.427 nan 8.270 nan 0.000 0.519 107 K N 1.298 121.677 120.400 -0.035 0.000 2.144 107 K HA 0.262 4.582 4.320 -0.000 0.000 0.270 107 K C -2.086 174.620 176.600 0.176 0.000 1.005 107 K CA -1.872 54.438 56.287 0.040 0.000 0.932 107 K CB 0.733 33.212 32.500 -0.036 0.000 1.021 107 K HN -0.171 nan 8.250 nan 0.000 0.462 108 P HA -0.063 nan 4.420 nan 0.000 0.267 108 P C -0.975 176.235 177.300 -0.151 0.000 1.200 108 P CA -0.064 62.886 63.100 -0.250 0.000 0.772 108 P CB 0.690 32.192 31.700 -0.329 0.000 0.855 109 A N 3.277 125.974 122.820 -0.205 0.000 2.366 109 A HA 0.092 4.412 4.320 -0.000 0.000 0.249 109 A C 1.609 179.170 177.584 -0.039 0.000 1.084 109 A CA -0.316 51.676 52.037 -0.075 0.000 0.794 109 A CB -0.066 18.904 19.000 -0.049 0.000 1.034 109 A HN 0.568 nan 8.150 nan 0.000 0.491 110 E N 0.694 120.902 120.200 0.014 0.000 2.130 110 E HA -0.198 4.152 4.350 -0.000 0.000 0.196 110 E C 1.668 178.293 176.600 0.042 0.000 0.998 110 E CA 2.095 58.514 56.400 0.033 0.000 0.806 110 E CB -0.855 28.877 29.700 0.052 0.000 0.738 110 E HN 0.871 nan 8.360 nan 0.000 0.459 111 T N -1.283 113.300 114.554 0.047 0.000 3.086 111 T HA 0.039 4.389 4.350 -0.000 0.000 0.250 111 T C 0.782 175.510 174.700 0.046 0.000 1.074 111 T CA -0.321 61.822 62.100 0.071 0.000 0.988 111 T CB -0.200 68.724 68.868 0.093 0.000 0.988 111 T HN -0.139 nan 8.240 nan 0.000 0.530 112 N N 2.140 120.824 118.700 -0.027 0.000 2.671 112 N HA 0.140 4.880 4.740 -0.000 0.000 0.274 112 N C 0.682 176.169 175.510 -0.039 0.000 1.188 112 N CA -0.414 52.575 53.050 -0.102 0.000 1.065 112 N CB -0.357 37.955 38.487 -0.293 0.000 1.415 112 N HN 0.461 nan 8.380 nan 0.000 0.511 113 L N 1.484 122.739 121.223 0.053 0.000 2.558 113 L HA 0.113 4.453 4.340 -0.000 0.000 0.225 113 L C 2.249 179.085 176.870 -0.057 0.000 1.128 113 L CA 0.073 54.967 54.840 0.088 0.000 0.868 113 L CB -0.106 42.090 42.059 0.230 0.000 1.006 113 L HN 0.448 nan 8.230 nan 0.000 0.454 114 R N 0.024 120.336 120.500 -0.314 0.000 2.066 114 R HA -0.213 4.127 4.340 -0.000 0.000 0.232 114 R C 2.330 178.439 176.300 -0.318 0.000 1.131 114 R CA 1.514 57.150 56.100 -0.774 0.000 0.955 114 R CB -0.200 29.496 30.300 -1.008 0.000 0.851 114 R HN 0.273 nan 8.270 nan 0.000 0.432 115 H N 0.006 118.930 119.070 -0.244 0.000 2.267 115 H HA -0.164 4.392 4.556 -0.000 0.000 0.291 115 H C 1.667 176.966 175.328 -0.048 0.000 1.094 115 H CA 3.107 59.096 56.048 -0.098 0.000 1.227 115 H CB -0.465 29.263 29.762 -0.056 0.000 1.351 115 H HN 0.189 nan 8.280 nan 0.000 0.483 116 T N -0.880 113.655 114.554 -0.031 0.000 2.821 116 T HA -0.202 4.148 4.350 -0.000 0.000 0.267 116 T C 2.410 177.080 174.700 -0.051 0.000 1.046 116 T CA 1.169 63.244 62.100 -0.043 0.000 1.139 116 T CB -1.017 67.892 68.868 0.069 0.000 0.871 116 T HN 0.594 nan 8.240 nan 0.000 0.454 117 C N 1.750 121.023 119.300 -0.045 0.000 2.429 117 C HA -0.027 4.433 4.460 -0.000 0.000 0.277 117 C C 2.758 177.732 174.990 -0.028 0.000 1.262 117 C CA 1.210 60.223 59.018 -0.008 0.000 1.733 117 C CB -0.898 26.858 27.740 0.026 0.000 2.010 117 C HN 0.544 nan 8.230 nan 0.000 0.483 118 K N 1.007 121.351 120.400 -0.094 0.000 2.020 118 K HA -0.204 4.116 4.320 -0.000 0.000 0.212 118 K C 2.261 178.828 176.600 -0.055 0.000 1.050 118 K CA 2.009 58.258 56.287 -0.064 0.000 0.929 118 K CB -0.605 31.835 32.500 -0.100 0.000 0.714 118 K HN 0.551 nan 8.250 nan 0.000 0.443 119 R N -0.083 120.353 120.500 -0.108 0.000 2.122 119 R HA -0.122 4.218 4.340 -0.000 0.000 0.236 119 R C 2.276 178.529 176.300 -0.079 0.000 1.129 119 R CA 2.141 58.181 56.100 -0.101 0.000 0.925 119 R CB -0.538 29.686 30.300 -0.127 0.000 0.850 119 R HN 0.251 nan 8.270 nan 0.000 0.431 120 I N 0.556 121.083 120.570 -0.072 0.000 2.248 120 I HA -0.301 3.869 4.170 -0.000 0.000 0.248 120 I C 2.236 178.348 176.117 -0.009 0.000 1.107 120 I CA 1.485 62.742 61.300 -0.072 0.000 1.373 120 I CB -0.797 37.192 38.000 -0.019 0.000 1.055 120 I HN 0.317 nan 8.210 nan 0.000 0.418 121 M N -0.073 119.549 119.600 0.037 0.000 2.254 121 M HA -0.143 4.337 4.480 -0.000 0.000 0.265 121 M C 1.748 178.083 176.300 0.059 0.000 1.066 121 M CA 1.327 56.682 55.300 0.093 0.000 1.123 121 M CB -1.055 31.629 32.600 0.140 0.000 1.388 121 M HN 0.186 nan 8.290 nan 0.000 0.425 122 D N 0.342 120.754 120.400 0.019 0.000 2.117 122 D HA -0.079 4.561 4.640 -0.000 0.000 0.198 122 D C 2.035 178.325 176.300 -0.016 0.000 0.982 122 D CA 1.093 55.096 54.000 0.005 0.000 0.828 122 D CB -0.232 40.563 40.800 -0.009 0.000 0.967 122 D HN 0.336 nan 8.370 nan 0.000 0.464 123 M N 0.355 119.928 119.600 -0.044 0.000 2.337 123 M HA -0.139 4.341 4.480 -0.000 0.000 0.261 123 M C 1.584 177.861 176.300 -0.039 0.000 1.067 123 M CA 1.041 56.302 55.300 -0.064 0.000 1.074 123 M CB 0.103 32.619 32.600 -0.140 0.000 1.395 123 M HN 0.001 nan 8.290 nan 0.000 0.431 124 V N -4.064 115.841 119.914 -0.014 0.000 3.253 124 V HA 0.196 4.316 4.120 -0.000 0.000 0.320 124 V C 1.584 177.653 176.094 -0.042 0.000 1.442 124 V CA 0.281 62.576 62.300 -0.009 0.000 1.097 124 V CB -0.535 31.313 31.823 0.042 0.000 1.008 124 V HN 0.345 nan 8.190 nan 0.000 0.463 125 S N 1.984 117.655 115.700 -0.048 0.000 2.440 125 S HA -0.246 4.224 4.470 -0.000 0.000 0.238 125 S C 1.467 175.869 174.600 -0.331 0.000 1.010 125 S CA 2.078 60.225 58.200 -0.088 0.000 0.972 125 S CB -0.978 62.210 63.200 -0.020 0.000 0.774 125 S HN 0.773 nan 8.310 nan 0.000 0.501 126 N N 2.270 120.794 118.700 -0.293 0.000 2.309 126 N HA -0.070 4.670 4.740 -0.000 0.000 0.182 126 N C 1.597 176.815 175.510 -0.487 0.000 1.018 126 N CA 1.104 53.915 53.050 -0.399 0.000 0.876 126 N CB -0.409 37.972 38.487 -0.175 0.000 0.972 126 N HN 0.622 nan 8.380 nan 0.000 0.434 127 Q N 0.076 119.687 119.800 -0.315 0.000 2.403 127 Q HA 0.056 4.396 4.340 -0.000 0.000 0.203 127 Q C -0.533 175.359 176.000 -0.180 0.000 0.932 127 Q CA -0.035 55.642 55.803 -0.211 0.000 0.945 127 Q CB -0.066 28.604 28.738 -0.114 0.000 1.045 127 Q HN 0.454 nan 8.270 nan 0.000 0.511 128 H N 0.469 119.502 119.070 -0.062 0.000 2.514 128 H HA -0.088 4.468 4.556 -0.000 0.000 0.318 128 H C -2.428 172.822 175.328 -0.130 0.000 0.994 128 H CA 0.231 56.243 56.048 -0.060 0.000 1.056 128 H CB -1.306 28.368 29.762 -0.147 0.000 1.621 128 H HN 0.319 nan 8.280 nan 0.000 0.360 129 P HA 0.065 nan 4.420 nan 0.000 0.281 129 P C -0.075 177.354 177.300 0.214 0.000 1.252 129 P CA -0.003 63.148 63.100 0.086 0.000 0.778 129 P CB 0.611 32.438 31.700 0.211 0.000 0.895 130 W N 3.716 124.882 121.300 -0.224 0.000 2.587 130 W HA 0.475 5.135 4.660 -0.000 0.000 0.324 130 W C -0.687 175.638 176.519 -0.324 0.000 1.040 130 W CA -0.323 56.917 57.345 -0.175 0.000 1.222 130 W CB 0.594 29.998 29.460 -0.093 0.000 1.381 130 W HN 0.244 nan 8.180 nan 0.000 0.483 131 F N 1.223 121.341 119.950 0.279 0.000 2.561 131 F HA 0.812 5.339 4.527 -0.000 0.000 0.321 131 F C 0.853 176.658 175.800 0.008 0.000 1.065 131 F CA -1.128 56.956 58.000 0.140 0.000 0.934 131 F CB 2.075 41.116 39.000 0.068 0.000 1.215 131 F HN 0.307 nan 8.300 nan 0.000 0.471 132 G N 1.793 110.690 108.800 0.161 0.000 2.617 132 G HA2 0.697 4.657 3.960 -0.000 0.000 0.306 132 G HA3 0.697 4.657 3.960 -0.000 0.000 0.306 132 G C -1.560 173.344 174.900 0.008 0.000 1.360 132 G CA -0.799 44.316 45.100 0.025 0.000 0.983 132 G HN 0.472 nan 8.290 nan 0.000 0.496 133 M N 1.257 120.834 119.600 -0.038 0.000 2.395 133 M HA 0.343 4.823 4.480 -0.000 0.000 0.307 133 M C -0.736 175.494 176.300 -0.116 0.000 1.091 133 M CA -0.531 54.715 55.300 -0.090 0.000 0.919 133 M CB 3.160 35.661 32.600 -0.165 0.000 1.662 133 M HN 0.436 nan 8.290 nan 0.000 0.440 134 E N 2.459 122.586 120.200 -0.122 0.000 1.986 134 E HA 0.162 4.512 4.350 -0.000 0.000 0.264 134 E C -0.810 175.611 176.600 -0.298 0.000 1.023 134 E CA -0.415 55.884 56.400 -0.168 0.000 0.834 134 E CB 0.863 30.502 29.700 -0.102 0.000 1.111 134 E HN 0.322 nan 8.360 nan 0.000 0.417 135 Q N 3.268 122.785 119.800 -0.471 0.000 2.344 135 Q HA 0.059 4.399 4.340 -0.000 0.000 0.253 135 Q C -0.822 174.919 176.000 -0.431 0.000 1.050 135 Q CA 0.249 55.682 55.803 -0.616 0.000 0.912 135 Q CB 0.421 28.495 28.738 -1.106 0.000 1.258 135 Q HN 0.323 nan 8.270 nan 0.000 0.443 136 E N 3.520 123.592 120.200 -0.213 0.000 2.242 136 E HA 0.456 4.806 4.350 -0.000 0.000 0.275 136 E C -1.044 175.652 176.600 0.160 0.000 1.002 136 E CA -0.716 55.637 56.400 -0.079 0.000 0.841 136 E CB 1.061 30.683 29.700 -0.129 0.000 1.109 136 E HN 0.658 nan 8.360 nan 0.000 0.394 137 Y N -2.139 118.186 120.300 0.042 0.000 2.656 137 Y HA 0.564 5.114 4.550 -0.000 0.000 0.334 137 Y C -1.086 174.836 175.900 0.037 0.000 1.179 137 Y CA -1.139 57.008 58.100 0.077 0.000 1.050 137 Y CB 1.305 39.826 38.460 0.101 0.000 1.308 137 Y HN 0.202 nan 8.280 nan 0.000 0.456 138 T N 3.058 117.664 114.554 0.086 0.000 2.848 138 T HA 0.520 4.870 4.350 -0.000 0.000 0.285 138 T C -0.773 173.954 174.700 0.044 0.000 0.995 138 T CA -0.691 61.401 62.100 -0.013 0.000 0.970 138 T CB 1.238 70.046 68.868 -0.099 0.000 0.976 138 T HN 0.630 nan 8.240 nan 0.000 0.441 139 L N 4.102 125.371 121.223 0.077 0.000 2.305 139 L HA 0.522 4.862 4.340 -0.000 0.000 0.281 139 L C 0.058 176.928 176.870 0.000 0.000 1.085 139 L CA -0.417 54.458 54.840 0.058 0.000 0.813 139 L CB 0.486 42.605 42.059 0.101 0.000 1.157 139 L HN 0.370 nan 8.230 nan 0.000 0.436 140 M N 1.985 121.564 119.600 -0.035 0.000 2.530 140 M HA 0.439 4.919 4.480 -0.000 0.000 0.307 140 M C 0.260 176.575 176.300 0.025 0.000 1.161 140 M CA -0.413 54.855 55.300 -0.053 0.000 0.903 140 M CB 1.803 34.337 32.600 -0.111 0.000 1.711 140 M HN 0.564 nan 8.290 nan 0.000 0.451 141 G N 0.511 109.357 108.800 0.077 0.000 2.580 141 G HA2 0.368 4.328 3.960 -0.000 0.000 0.278 141 G HA3 0.368 4.328 3.960 -0.000 0.000 0.278 141 G C 0.833 175.750 174.900 0.028 0.000 1.212 141 G CA -0.084 45.081 45.100 0.109 0.000 0.939 141 G HN 0.826 nan 8.290 nan 0.000 0.513 142 T N -2.195 112.374 114.554 0.027 0.000 3.035 142 T HA -0.100 4.250 4.350 -0.000 0.000 0.268 142 T C 1.433 176.129 174.700 -0.007 0.000 1.109 142 T CA 1.444 63.542 62.100 -0.004 0.000 1.119 142 T CB -0.126 68.739 68.868 -0.004 0.000 0.900 142 T HN 0.526 nan 8.240 nan 0.000 0.503 143 D N 1.130 121.533 120.400 0.005 0.000 2.363 143 D HA 0.193 4.833 4.640 -0.000 0.000 0.226 143 D C 1.718 178.011 176.300 -0.012 0.000 1.020 143 D CA 0.607 54.603 54.000 -0.007 0.000 0.892 143 D CB -0.905 39.889 40.800 -0.010 0.000 0.900 143 D HN 0.569 nan 8.370 nan 0.000 0.531 144 G N -0.480 108.308 108.800 -0.020 0.000 2.176 144 G HA2 -0.302 3.658 3.960 -0.000 0.000 0.253 144 G HA3 -0.302 3.658 3.960 -0.000 0.000 0.253 144 G C -0.027 174.836 174.900 -0.062 0.000 0.979 144 G CA 0.267 45.339 45.100 -0.047 0.000 0.641 144 G HN 0.691 nan 8.290 nan 0.000 0.530 145 H N 1.809 120.777 119.070 -0.169 0.000 2.487 145 H HA 0.550 5.106 4.556 -0.000 0.000 0.333 145 H C -2.219 172.912 175.328 -0.329 0.000 1.114 145 H CA -1.582 54.308 56.048 -0.262 0.000 1.310 145 H CB 1.256 30.904 29.762 -0.191 0.000 1.462 145 H HN 0.079 nan 8.280 nan 0.000 0.516 146 P HA -0.095 nan 4.420 nan 0.000 0.264 146 P C -0.650 176.389 177.300 -0.437 0.000 1.183 146 P CA 0.243 62.791 63.100 -0.920 0.000 0.763 146 P CB 0.007 30.417 31.700 -2.150 0.000 0.807 147 F N 3.251 123.060 119.950 -0.236 0.000 2.578 147 F HA 0.293 4.820 4.527 0.000 0.000 0.381 147 F C 1.543 177.397 175.800 0.091 0.000 1.069 147 F CA 1.659 59.634 58.000 -0.042 0.000 1.231 147 F CB -0.297 38.700 39.000 -0.005 0.000 1.086 147 F HN 0.678 nan 8.300 nan 0.000 0.564 148 G N 3.614 111.878 108.800 -0.893 0.000 2.184 148 G HA2 -0.342 3.618 3.960 -0.000 0.000 0.264 148 G HA3 -0.342 3.618 3.960 -0.000 0.000 0.264 148 G C -0.057 174.603 174.900 -0.400 0.000 0.975 148 G CA -0.031 44.548 45.100 -0.867 0.000 0.642 148 G HN 0.660 nan 8.290 nan 0.000 0.536 149 W N 1.228 122.340 121.300 -0.314 0.000 2.161 149 W HA 0.562 5.222 4.660 -0.000 0.000 0.344 149 W C -1.614 174.835 176.519 -0.117 0.000 1.262 149 W CA -1.932 55.309 57.345 -0.173 0.000 1.270 149 W CB -0.185 29.085 29.460 -0.315 0.000 1.126 149 W HN 0.010 nan 8.180 nan 0.000 0.598 150 P HA 0.023 nan 4.420 nan 0.000 0.271 150 P C -0.276 177.071 177.300 0.078 0.000 1.218 150 P CA -0.285 62.840 63.100 0.041 0.000 0.780 150 P CB 0.694 32.403 31.700 0.015 0.000 0.901 151 S N 2.915 118.605 115.700 -0.017 0.000 2.555 151 S HA -0.021 4.449 4.470 -0.000 0.000 0.293 151 S C 0.544 175.030 174.600 -0.190 0.000 1.248 151 S CA 0.255 58.388 58.200 -0.112 0.000 1.096 151 S CB -1.343 61.805 63.200 -0.086 0.000 0.881 151 S HN 0.481 nan 8.310 nan 0.000 0.498 152 N N 1.893 120.329 118.700 -0.440 0.000 2.725 152 N HA -0.154 4.586 4.740 -0.000 0.000 0.249 152 N C -0.155 175.227 175.510 -0.214 0.000 1.103 152 N CA 1.383 54.206 53.050 -0.378 0.000 0.707 152 N CB -1.316 37.060 38.487 -0.184 0.000 1.043 152 N HN 0.766 nan 8.380 nan 0.000 0.553 153 G N -1.955 106.752 108.800 -0.155 0.000 2.721 153 G HA2 0.720 4.680 3.960 -0.000 0.000 0.296 153 G HA3 0.720 4.680 3.960 -0.000 0.000 0.296 153 G C -1.483 173.278 174.900 -0.233 0.000 1.383 153 G CA -0.807 44.243 45.100 -0.082 0.000 0.788 153 G HN 0.007 nan 8.290 nan 0.000 0.500 154 F N 1.082 121.076 119.950 0.074 0.000 2.532 154 F HA 0.567 5.094 4.527 -0.000 0.000 0.321 154 F C -1.660 174.002 175.800 -0.230 0.000 1.089 154 F CA -1.672 56.236 58.000 -0.152 0.000 0.926 154 F CB 2.327 41.366 39.000 0.065 0.000 1.168 154 F HN 0.200 nan 8.300 nan 0.000 0.459 155 P HA 0.197 nan 4.420 nan 0.000 0.275 155 P C 0.108 177.467 177.300 0.099 0.000 1.270 155 P CA -0.331 62.666 63.100 -0.172 0.000 0.791 155 P CB 0.387 31.825 31.700 -0.437 0.000 1.089 156 G N 0.091 108.998 108.800 0.179 0.000 2.699 156 G HA2 0.298 4.258 3.960 -0.000 0.000 0.246 156 G HA3 0.298 4.258 3.960 -0.000 0.000 0.246 156 G C -2.351 172.712 174.900 0.272 0.000 1.219 156 G CA -0.629 44.585 45.100 0.190 0.000 0.866 156 G HN 0.366 nan 8.290 nan 0.000 0.572 157 P HA 0.139 nan 4.420 nan 0.000 0.274 157 P C -0.006 177.340 177.300 0.076 0.000 1.237 157 P CA -0.364 62.722 63.100 -0.023 0.000 0.793 157 P CB 0.494 32.122 31.700 -0.119 0.000 0.977 158 Q N 0.066 119.858 119.800 -0.012 0.000 2.479 158 Q HA 0.301 4.641 4.340 -0.000 0.000 0.267 158 Q C 1.064 177.061 176.000 -0.005 0.000 1.071 158 Q CA 1.185 57.069 55.803 0.135 0.000 0.935 158 Q CB -0.129 28.647 28.738 0.063 0.000 1.295 158 Q HN 0.839 nan 8.270 nan 0.000 0.476 159 G N 1.059 109.844 108.800 -0.025 0.000 3.753 159 G HA2 -0.162 3.798 3.960 -0.000 0.000 0.196 159 G HA3 -0.162 3.798 3.960 -0.000 0.000 0.196 159 G C -1.714 173.082 174.900 -0.173 0.000 1.538 159 G CA -0.117 44.923 45.100 -0.101 0.000 1.040 159 G HN 0.597 nan 8.290 nan 0.000 0.427 160 P HA 0.289 nan 4.420 nan 0.000 0.245 160 P C 0.820 177.861 177.300 -0.432 0.000 1.206 160 P CA 0.580 63.413 63.100 -0.446 0.000 0.781 160 P CB -0.165 31.180 31.700 -0.591 0.000 0.994 161 Y N -2.404 117.873 120.300 -0.038 0.000 2.436 161 Y HA 0.086 4.636 4.550 -0.000 0.000 0.288 161 Y C 1.193 177.025 175.900 -0.113 0.000 1.112 161 Y CA -0.645 57.388 58.100 -0.113 0.000 1.220 161 Y CB -0.928 37.431 38.460 -0.169 0.000 1.073 161 Y HN -0.187 nan 8.280 nan 0.000 0.552 162 Y N 1.443 121.726 120.300 -0.029 0.000 2.802 162 Y HA -0.043 4.507 4.550 -0.000 0.000 0.333 162 Y C 0.823 176.674 175.900 -0.082 0.000 1.244 162 Y CA -0.490 57.566 58.100 -0.072 0.000 1.558 162 Y CB -0.119 38.318 38.460 -0.039 0.000 1.233 162 Y HN 0.383 nan 8.280 nan 0.000 0.547 163 C N 4.168 123.159 119.300 -0.515 0.000 4.165 163 C HA -0.200 4.260 4.460 -0.000 0.000 0.299 163 C C 1.237 176.118 174.990 -0.183 0.000 1.445 163 C CA 0.481 59.258 59.018 -0.403 0.000 2.029 163 C CB -2.514 24.917 27.740 -0.516 0.000 1.288 163 C HN 1.252 nan 8.230 nan 0.000 0.752 164 G N -0.742 107.970 108.800 -0.147 0.000 2.537 164 G HA2 0.509 4.469 3.960 -0.000 0.000 0.273 164 G HA3 0.509 4.469 3.960 -0.000 0.000 0.273 164 G C -0.629 174.269 174.900 -0.003 0.000 1.189 164 G CA 0.312 45.375 45.100 -0.062 0.000 0.881 164 G HN 0.910 nan 8.290 nan 0.000 0.535 165 V N 0.043 119.973 119.914 0.026 0.000 2.925 165 V HA 0.915 5.035 4.120 -0.000 0.000 0.311 165 V C 0.319 176.457 176.094 0.073 0.000 1.104 165 V CA 0.977 63.316 62.300 0.066 0.000 0.954 165 V CB 1.478 33.332 31.823 0.051 0.000 1.022 165 V HN 2.277 nan 8.190 nan 0.000 0.427 166 G N 3.606 112.466 108.800 0.101 0.000 2.587 166 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 0.509 175.497 174.900 0.145 0.000 1.236 166 G CA -0.121 45.040 45.100 0.101 0.000 0.820 166 G HN 1.921 nan 8.290 nan 0.000 0.645 167 A N 0.113 123.013 122.820 0.133 0.000 1.933 167 A HA 0.056 4.376 4.320 -0.000 0.000 0.218 167 A C 1.994 179.712 177.584 0.222 0.000 1.175 167 A CA 2.490 54.622 52.037 0.157 0.000 0.628 167 A CB -0.379 18.682 19.000 0.102 0.000 0.814 167 A HN 1.415 nan 8.150 nan 0.000 0.444 168 D N -1.586 118.934 120.400 0.199 0.000 2.349 168 D HA 0.068 4.708 4.640 -0.000 0.000 0.224 168 D C 1.180 177.687 176.300 0.346 0.000 1.029 168 D CA 0.710 54.869 54.000 0.265 0.000 0.879 168 D CB 0.166 41.059 40.800 0.156 0.000 0.906 168 D HN 0.347 nan 8.370 nan 0.000 0.528 169 K N -0.054 120.516 120.400 0.284 0.000 2.362 169 K HA 0.409 4.729 4.320 -0.000 0.000 0.203 169 K C 0.237 176.921 176.600 0.139 0.000 1.198 169 K CA 0.710 57.124 56.287 0.212 0.000 0.908 169 K CB 0.978 33.528 32.500 0.083 0.000 1.236 169 K HN 0.075 nan 8.250 nan 0.000 0.487 170 A N 1.258 124.202 122.820 0.206 0.000 2.293 170 A HA 0.449 4.769 4.320 -0.000 0.000 0.312 170 A C -1.307 176.594 177.584 0.530 0.000 1.309 170 A CA -0.506 51.664 52.037 0.221 0.000 0.839 170 A CB -0.149 19.025 19.000 0.289 0.000 1.155 170 A HN 0.243 nan 8.150 nan 0.000 0.501 171 Y N 1.296 121.807 120.300 0.352 0.000 2.365 171 Y HA 0.418 4.968 4.550 -0.000 0.000 0.340 171 Y C 1.455 177.705 175.900 0.583 0.000 1.016 171 Y CA 0.204 58.550 58.100 0.410 0.000 1.196 171 Y CB 1.170 39.824 38.460 0.323 0.000 1.167 171 Y HN 1.060 nan 8.280 nan 0.000 0.509 172 G N 2.950 112.083 108.800 0.555 0.000 2.165 172 G HA2 -0.298 3.662 3.960 -0.000 0.000 0.226 172 G HA3 -0.298 3.662 3.960 -0.000 0.000 0.226 172 G C 0.988 175.764 174.900 -0.207 0.000 1.035 172 G CA 0.244 45.437 45.100 0.155 0.000 0.744 172 G HN 0.793 nan 8.290 nan 0.000 0.501 173 R N 0.098 120.537 120.500 -0.101 0.000 2.120 173 R HA -0.105 4.235 4.340 -0.000 0.000 0.234 173 R C 2.028 178.101 176.300 -0.379 0.000 1.123 173 R CA 1.775 57.647 56.100 -0.380 0.000 0.975 173 R CB -0.304 29.986 30.300 -0.017 0.000 0.866 173 R HN 0.499 nan 8.270 nan 0.000 0.446 174 D N 0.690 120.899 120.400 -0.319 0.000 2.133 174 D HA -0.220 4.420 4.640 -0.000 0.000 0.192 174 D C 1.876 177.901 176.300 -0.459 0.000 1.001 174 D CA 1.506 55.287 54.000 -0.364 0.000 0.844 174 D CB -0.205 40.279 40.800 -0.527 0.000 0.944 174 D HN 0.241 nan 8.370 nan 0.000 0.447 175 I N 0.877 121.047 120.570 -0.666 0.000 2.163 175 I HA -0.251 3.919 4.170 -0.000 0.000 0.243 175 I C 2.641 178.616 176.117 -0.236 0.000 1.085 175 I CA 0.782 61.813 61.300 -0.448 0.000 1.347 175 I CB -0.670 37.069 38.000 -0.434 0.000 1.044 175 I HN -0.112 nan 8.210 nan 0.000 0.408 176 V N 0.368 120.053 119.914 -0.381 0.000 2.255 176 V HA -0.270 3.850 4.120 -0.000 0.000 0.247 176 V C 2.514 178.602 176.094 -0.011 0.000 1.051 176 V CA 1.885 64.041 62.300 -0.240 0.000 1.018 176 V CB -0.790 30.694 31.823 -0.565 0.000 0.641 176 V HN 0.416 nan 8.190 nan 0.000 0.445 177 E N 0.394 120.554 120.200 -0.066 0.000 2.085 177 E HA -0.222 4.128 4.350 -0.000 0.000 0.194 177 E C 2.340 178.971 176.600 0.053 0.000 0.994 177 E CA 1.672 58.079 56.400 0.011 0.000 0.801 177 E CB -0.495 29.187 29.700 -0.031 0.000 0.743 177 E HN 0.603 nan 8.360 nan 0.000 0.453 178 A N 1.228 124.084 122.820 0.060 0.000 1.872 178 A HA -0.192 4.128 4.320 -0.000 0.000 0.214 178 A C 2.143 179.773 177.584 0.076 0.000 1.187 178 A CA 1.572 53.666 52.037 0.095 0.000 0.614 178 A CB -0.858 18.273 19.000 0.219 0.000 0.826 178 A HN 0.367 nan 8.150 nan 0.000 0.442 179 H N -2.090 116.968 119.070 -0.020 0.000 2.319 179 H HA -0.235 4.321 4.556 -0.000 0.000 0.297 179 H C 1.971 177.244 175.328 -0.093 0.000 1.097 179 H CA 2.319 58.307 56.048 -0.101 0.000 1.285 179 H CB -0.380 29.269 29.762 -0.188 0.000 1.368 179 H HN 0.641 nan 8.280 nan 0.000 0.495 180 Y N 1.150 121.355 120.300 -0.158 0.000 2.081 180 Y HA -0.266 4.284 4.550 -0.000 0.000 0.280 180 Y C 2.875 178.656 175.900 -0.197 0.000 1.163 180 Y CA 1.476 59.464 58.100 -0.186 0.000 1.135 180 Y CB 0.074 38.505 38.460 -0.048 0.000 0.970 180 Y HN 0.146 nan 8.280 nan 0.000 0.498 181 R N 0.092 120.649 120.500 0.096 0.000 2.081 181 R HA -0.138 4.202 4.340 -0.000 0.000 0.235 181 R C 2.400 178.670 176.300 -0.049 0.000 1.131 181 R CA 1.073 57.184 56.100 0.018 0.000 0.960 181 R CB -1.338 28.949 30.300 -0.021 0.000 0.856 181 R HN 0.467 nan 8.270 nan 0.000 0.436 182 A N 0.773 123.508 122.820 -0.143 0.000 1.917 182 A HA -0.216 4.104 4.320 -0.000 0.000 0.219 182 A C 2.663 180.105 177.584 -0.237 0.000 1.182 182 A CA 1.812 53.702 52.037 -0.246 0.000 0.633 182 A CB -0.976 17.838 19.000 -0.310 0.000 0.819 182 A HN 0.400 nan 8.150 nan 0.000 0.448 183 C N -0.962 118.138 119.300 -0.334 0.000 2.462 183 C HA -0.040 4.420 4.460 -0.000 0.000 0.278 183 C C 2.644 177.548 174.990 -0.144 0.000 1.253 183 C CA 0.949 59.760 59.018 -0.344 0.000 1.713 183 C CB -1.522 25.892 27.740 -0.543 0.000 2.049 183 C HN 0.646 nan 8.230 nan 0.000 0.477 184 L N -0.451 120.748 121.223 -0.041 0.000 1.997 184 L HA -0.269 4.071 4.340 -0.000 0.000 0.216 184 L C 2.507 179.403 176.870 0.044 0.000 1.074 184 L CA 2.292 57.153 54.840 0.035 0.000 0.763 184 L CB -0.970 41.142 42.059 0.089 0.000 0.890 184 L HN 0.433 nan 8.230 nan 0.000 0.434 185 Y N 0.402 120.656 120.300 -0.076 0.000 2.165 185 Y HA -0.293 4.257 4.550 -0.000 0.000 0.286 185 Y C 2.441 178.307 175.900 -0.057 0.000 1.155 185 Y CA 1.529 59.587 58.100 -0.070 0.000 1.164 185 Y CB -0.145 38.254 38.460 -0.101 0.000 0.978 185 Y HN 0.147 nan 8.280 nan 0.000 0.513 186 A N -0.393 122.480 122.820 0.088 0.000 2.066 186 A HA 0.178 4.498 4.320 -0.000 0.000 0.218 186 A C 1.843 179.497 177.584 0.116 0.000 1.157 186 A CA 1.194 53.269 52.037 0.063 0.000 0.670 186 A CB -1.250 17.707 19.000 -0.071 0.000 0.804 186 A HN 1.006 nan 8.150 nan 0.000 0.453 187 G N -1.247 107.587 108.800 0.057 0.000 2.164 187 G HA2 -0.144 3.816 3.960 -0.000 0.000 0.212 187 G HA3 -0.144 3.816 3.960 -0.000 0.000 0.212 187 G C -0.092 174.918 174.900 0.184 0.000 1.031 187 G CA 0.021 45.198 45.100 0.128 0.000 0.730 187 G HN 0.291 nan 8.290 nan 0.000 0.501 188 I N 0.046 120.603 120.570 -0.021 0.000 2.472 188 I HA 0.240 4.410 4.170 -0.000 0.000 0.290 188 I C 1.034 177.216 176.117 0.108 0.000 1.016 188 I CA -0.342 60.895 61.300 -0.105 0.000 1.348 188 I CB 1.516 39.297 38.000 -0.365 0.000 1.417 188 I HN 0.115 nan 8.210 nan 0.000 0.521 189 K N 6.488 127.094 120.400 0.344 0.000 2.480 189 K HA 0.261 4.581 4.320 -0.000 0.000 0.241 189 K C -0.071 176.550 176.600 0.036 0.000 1.261 189 K CA -0.168 56.197 56.287 0.129 0.000 1.193 189 K CB -0.260 32.241 32.500 0.001 0.000 1.598 189 K HN 0.476 nan 8.250 nan 0.000 0.278 190 I N 1.675 122.229 120.570 -0.026 0.000 2.379 190 I HA 0.089 4.259 4.170 -0.000 0.000 0.290 190 I C 0.765 176.846 176.117 -0.059 0.000 1.063 190 I CA 0.070 61.303 61.300 -0.111 0.000 1.351 190 I CB 1.175 38.972 38.000 -0.337 0.000 1.410 190 I HN 0.537 nan 8.210 nan 0.000 0.505 191 A N 5.585 128.389 122.820 -0.027 0.000 2.030 191 A HA 0.576 4.896 4.320 -0.000 0.000 0.215 191 A C 0.975 178.604 177.584 0.075 0.000 1.164 191 A CA 0.872 52.923 52.037 0.024 0.000 0.697 191 A CB -0.232 18.776 19.000 0.012 0.000 0.827 191 A HN 0.945 nan 8.150 nan 0.000 0.457 192 G N -2.471 106.343 108.800 0.024 0.000 2.344 192 G HA2 0.522 4.482 3.960 -0.000 0.000 0.282 192 G HA3 0.522 4.482 3.960 -0.000 0.000 0.282 192 G C -0.789 174.165 174.900 0.090 0.000 1.281 192 G CA 0.288 45.467 45.100 0.133 0.000 0.877 192 G HN 1.125 nan 8.290 nan 0.000 0.494 193 T N -1.328 113.354 114.554 0.214 0.000 2.770 193 T HA 0.651 5.001 4.350 -0.000 0.000 0.323 193 T C -1.483 173.358 174.700 0.234 0.000 1.683 193 T CA -0.476 61.773 62.100 0.248 0.000 1.024 193 T CB 1.701 70.774 68.868 0.341 0.000 1.557 193 T HN 2.043 nan 8.240 nan 0.000 0.494 194 N N -0.605 118.238 118.700 0.239 0.000 2.745 194 N HA 0.497 5.237 4.740 -0.000 0.000 0.256 194 N C -1.143 174.422 175.510 0.091 0.000 1.268 194 N CA -0.906 52.221 53.050 0.127 0.000 0.887 194 N CB 1.773 40.227 38.487 -0.055 0.000 1.575 194 N HN 1.125 nan 8.380 nan 0.000 0.496 195 A N 0.989 123.682 122.820 -0.211 0.000 2.454 195 A HA 0.259 4.579 4.320 -0.000 0.000 0.260 195 A C 0.536 177.822 177.584 -0.496 0.000 1.106 195 A CA -0.055 51.459 52.037 -0.872 0.000 0.780 195 A CB 0.110 18.462 19.000 -1.079 0.000 1.044 195 A HN 0.622 nan 8.150 nan 0.000 0.498 196 E N 1.334 121.268 120.200 -0.444 0.000 2.849 196 E HA 0.210 4.560 4.350 -0.000 0.000 0.257 196 E C 1.462 178.057 176.600 -0.009 0.000 1.306 196 E CA -0.431 55.897 56.400 -0.120 0.000 1.058 196 E CB 0.752 30.384 29.700 -0.113 0.000 1.249 196 E HN 0.327 nan 8.360 nan 0.000 0.638 197 V N 0.496 120.477 119.914 0.111 0.000 2.379 197 V HA -0.121 3.999 4.120 -0.000 0.000 0.245 197 V C 1.544 177.752 176.094 0.191 0.000 1.044 197 V CA 1.185 63.582 62.300 0.161 0.000 1.036 197 V CB -0.192 31.688 31.823 0.095 0.000 0.664 197 V HN 0.529 nan 8.190 nan 0.000 0.453 198 M N 2.864 122.545 119.600 0.136 0.000 2.162 198 M HA 0.296 4.776 4.480 -0.000 0.000 0.356 198 M C -2.430 173.821 176.300 -0.083 0.000 1.303 198 M CA -1.785 53.616 55.300 0.167 0.000 1.116 198 M CB 1.410 34.148 32.600 0.229 0.000 1.632 198 M HN -0.024 nan 8.290 nan 0.000 0.469 199 P HA 0.096 nan 4.420 nan 0.000 0.268 199 P C -0.200 177.009 177.300 -0.151 0.000 1.205 199 P CA 0.772 63.458 63.100 -0.690 0.000 0.771 199 P CB 0.791 31.619 31.700 -1.454 0.000 0.858 200 A N 0.834 123.568 122.820 -0.143 0.000 3.172 200 A HA -0.246 4.074 4.320 -0.000 0.000 0.263 200 A C 0.498 178.128 177.584 0.077 0.000 1.215 200 A CA 1.285 53.443 52.037 0.201 0.000 1.065 200 A CB -2.614 16.562 19.000 0.294 0.000 1.148 200 A HN 0.673 nan 8.150 nan 0.000 0.904 201 Q N -1.284 118.398 119.800 -0.197 0.000 2.282 201 Q HA 0.573 4.913 4.340 -0.000 0.000 0.260 201 Q C -0.926 174.753 176.000 -0.535 0.000 0.964 201 Q CA -0.690 54.965 55.803 -0.247 0.000 0.880 201 Q CB 0.927 29.563 28.738 -0.169 0.000 1.286 201 Q HN 0.524 nan 8.270 nan 0.000 0.445 202 W N 1.197 122.149 121.300 -0.579 0.000 3.032 202 W HA 0.483 5.143 4.660 -0.000 0.000 0.341 202 W C -0.736 175.443 176.519 -0.566 0.000 1.202 202 W CA -0.574 56.444 57.345 -0.546 0.000 1.132 202 W CB 1.607 30.743 29.460 -0.540 0.000 1.465 202 W HN 0.563 nan 8.180 nan 0.000 0.576 203 E N 0.943 121.169 120.200 0.044 0.000 2.317 203 E HA 0.623 4.973 4.350 -0.000 0.000 0.270 203 E C -1.618 175.124 176.600 0.238 0.000 0.885 203 E CA -0.843 55.577 56.400 0.033 0.000 0.760 203 E CB 1.886 31.576 29.700 -0.015 0.000 1.227 203 E HN 0.261 nan 8.360 nan 0.000 0.434 204 F N 0.243 120.304 119.950 0.184 0.000 2.576 204 F HA 0.595 5.122 4.527 -0.000 0.000 0.313 204 F C -1.009 174.789 175.800 -0.003 0.000 1.078 204 F CA -1.035 57.006 58.000 0.068 0.000 0.921 204 F CB 1.190 40.222 39.000 0.053 0.000 1.232 204 F HN 0.193 nan 8.300 nan 0.000 0.459 205 Q N 2.883 122.781 119.800 0.162 0.000 2.256 205 Q HA 0.594 4.934 4.340 -0.000 0.000 0.257 205 Q C -1.010 175.061 176.000 0.117 0.000 0.936 205 Q CA -0.499 55.343 55.803 0.065 0.000 0.903 205 Q CB 2.183 30.942 28.738 0.034 0.000 1.263 205 Q HN 0.543 nan 8.270 nan 0.000 0.440 206 I N 2.044 122.659 120.570 0.075 0.000 2.378 206 I HA 0.842 5.012 4.170 -0.000 0.000 0.291 206 I C 0.505 176.619 176.117 -0.005 0.000 0.992 206 I CA -0.045 61.290 61.300 0.058 0.000 1.154 206 I CB 0.689 38.742 38.000 0.089 0.000 1.315 206 I HN 0.719 nan 8.210 nan 0.000 0.448 207 G N 7.811 116.591 108.800 -0.033 0.000 2.369 207 G HA2 0.188 4.148 3.960 -0.000 0.000 0.307 207 G HA3 0.188 4.148 3.960 -0.000 0.000 0.307 207 G C -3.447 171.382 174.900 -0.118 0.000 1.327 207 G CA -0.851 44.199 45.100 -0.083 0.000 0.963 207 G HN 0.326 nan 8.290 nan 0.000 0.590 208 P HA 0.616 nan 4.420 nan 0.000 0.282 208 P C -0.562 176.544 177.300 -0.323 0.000 1.249 208 P CA -0.456 62.501 63.100 -0.237 0.000 0.806 208 P CB 1.312 32.806 31.700 -0.343 0.000 0.984 209 C N 1.555 120.738 119.300 -0.194 0.000 2.498 209 C HA 0.393 4.853 4.460 -0.000 0.000 0.316 209 C C 0.262 175.246 174.990 -0.010 0.000 1.209 209 C CA -0.432 58.484 59.018 -0.170 0.000 1.518 209 C CB 0.955 28.636 27.740 -0.100 0.000 2.147 209 C HN 0.596 nan 8.230 nan 0.000 0.483 210 E N 1.508 121.697 120.200 -0.020 0.000 2.194 210 E HA 0.463 4.813 4.350 -0.000 0.000 0.284 210 E C 1.033 177.817 176.600 0.307 0.000 1.035 210 E CA 1.017 57.552 56.400 0.225 0.000 0.836 210 E CB 0.465 30.307 29.700 0.237 0.000 1.070 210 E HN 0.979 nan 8.360 nan 0.000 0.401 211 G N 4.479 113.551 108.800 0.452 0.000 2.629 211 G HA2 -0.400 3.560 3.960 -0.000 0.000 0.313 211 G HA3 -0.400 3.560 3.960 -0.000 0.000 0.313 211 G C 0.818 175.935 174.900 0.361 0.000 1.217 211 G CA 0.281 45.644 45.100 0.437 0.000 0.994 211 G HN 0.642 nan 8.290 nan 0.000 0.549 212 I N 1.982 122.720 120.570 0.281 0.000 2.454 212 I HA -0.002 4.168 4.170 -0.000 0.000 0.254 212 I C 2.187 178.523 176.117 0.364 0.000 1.156 212 I CA 2.276 63.759 61.300 0.304 0.000 1.433 212 I CB -0.514 37.618 38.000 0.221 0.000 1.082 212 I HN 0.441 nan 8.210 nan 0.000 0.432 213 D N -0.319 120.249 120.400 0.280 0.000 2.158 213 D HA -0.267 4.373 4.640 -0.000 0.000 0.197 213 D C 2.067 178.497 176.300 0.218 0.000 0.995 213 D CA 1.292 55.441 54.000 0.248 0.000 0.846 213 D CB -0.260 40.587 40.800 0.078 0.000 0.941 213 D HN 0.298 nan 8.370 nan 0.000 0.456 214 M N 0.675 120.371 119.600 0.160 0.000 2.115 214 M HA -0.106 4.374 4.480 -0.000 0.000 0.258 214 M C 2.116 178.414 176.300 -0.004 0.000 1.071 214 M CA 2.338 57.671 55.300 0.055 0.000 1.100 214 M CB -1.023 31.569 32.600 -0.012 0.000 1.292 214 M HN 0.029 nan 8.290 nan 0.000 0.415 215 G N -0.448 108.325 108.800 -0.045 0.000 2.476 215 G HA2 -0.289 3.671 3.960 -0.000 0.000 0.218 215 G HA3 -0.289 3.671 3.960 -0.000 0.000 0.218 215 G C 1.243 176.083 174.900 -0.101 0.000 1.164 215 G CA 1.411 46.232 45.100 -0.464 0.000 0.768 215 G HN 0.551 nan 8.290 nan 0.000 0.560 216 D N -0.137 120.512 120.400 0.415 0.000 2.104 216 D HA -0.084 4.556 4.640 -0.000 0.000 0.194 216 D C 2.130 178.541 176.300 0.186 0.000 0.994 216 D CA 0.966 55.271 54.000 0.509 0.000 0.830 216 D CB -0.544 40.668 40.800 0.686 0.000 0.959 216 D HN 0.478 nan 8.370 nan 0.000 0.452 217 H N -0.346 118.767 119.070 0.072 0.000 2.326 217 H HA -0.067 4.489 4.556 -0.000 0.000 0.301 217 H C 2.231 177.464 175.328 -0.158 0.000 1.081 217 H CA 0.600 56.617 56.048 -0.051 0.000 1.334 217 H CB -0.032 29.733 29.762 0.006 0.000 1.385 217 H HN 0.052 nan 8.280 nan 0.000 0.504 218 L N 0.260 121.443 121.223 -0.066 0.000 2.017 218 L HA -0.150 4.190 4.340 -0.000 0.000 0.208 218 L C 2.101 178.815 176.870 -0.260 0.000 1.073 218 L CA 1.476 56.202 54.840 -0.190 0.000 0.745 218 L CB -0.699 41.141 42.059 -0.365 0.000 0.894 218 L HN 0.240 nan 8.230 nan 0.000 0.432 219 W N -1.161 119.927 121.300 -0.355 0.000 2.335 219 W HA -0.208 4.452 4.660 -0.000 0.000 0.311 219 W C 2.498 178.777 176.519 -0.399 0.000 1.213 219 W CA 1.385 58.480 57.345 -0.416 0.000 1.274 219 W CB -0.368 28.715 29.460 -0.628 0.000 1.148 219 W HN -0.076 nan 8.180 nan 0.000 0.498 220 V N 0.322 120.064 119.914 -0.287 0.000 2.427 220 V HA -0.281 3.839 4.120 -0.000 0.000 0.248 220 V C 2.290 178.288 176.094 -0.160 0.000 1.051 220 V CA 1.790 63.909 62.300 -0.303 0.000 1.048 220 V CB -1.483 29.973 31.823 -0.613 0.000 0.666 220 V HN 0.249 nan 8.190 nan 0.000 0.456 221 A N 0.208 122.904 122.820 -0.208 0.000 1.908 221 A HA -0.273 4.047 4.320 -0.000 0.000 0.218 221 A C 2.372 179.959 177.584 0.004 0.000 1.181 221 A CA 2.111 54.051 52.037 -0.161 0.000 0.627 221 A CB -0.507 18.385 19.000 -0.180 0.000 0.818 221 A HN 0.515 nan 8.150 nan 0.000 0.445 222 R N -2.052 118.469 120.500 0.036 0.000 2.081 222 R HA -0.102 4.238 4.340 -0.000 0.000 0.235 222 R C 2.017 178.351 176.300 0.057 0.000 1.131 222 R CA 1.579 57.709 56.100 0.050 0.000 0.960 222 R CB -0.513 29.796 30.300 0.016 0.000 0.856 222 R HN 0.611 nan 8.270 nan 0.000 0.436 223 F N 1.497 121.481 119.950 0.056 0.000 2.069 223 F HA -0.196 4.331 4.527 0.000 0.000 0.298 223 F C 1.966 177.818 175.800 0.087 0.000 1.113 223 F CA 1.473 59.535 58.000 0.104 0.000 1.214 223 F CB -0.229 38.816 39.000 0.075 0.000 0.978 223 F HN -0.113 nan 8.300 nan 0.000 0.474 224 I N -0.161 120.534 120.570 0.208 0.000 2.151 224 I HA -0.341 3.829 4.170 -0.000 0.000 0.243 224 I C 2.404 178.585 176.117 0.105 0.000 1.080 224 I CA 1.385 62.827 61.300 0.235 0.000 1.339 224 I CB -0.689 37.379 38.000 0.114 0.000 1.039 224 I HN 0.272 nan 8.210 nan 0.000 0.409 225 L N 0.532 121.749 121.223 -0.010 0.000 1.990 225 L HA -0.305 4.035 4.340 -0.000 0.000 0.213 225 L C 2.693 179.387 176.870 -0.294 0.000 1.072 225 L CA 2.099 56.766 54.840 -0.288 0.000 0.755 225 L CB -0.986 40.695 42.059 -0.630 0.000 0.889 225 L HN 0.268 nan 8.230 nan 0.000 0.432 226 H N -0.520 118.402 119.070 -0.247 0.000 2.319 226 H HA -0.111 4.445 4.556 -0.000 0.000 0.297 226 H C 2.465 177.550 175.328 -0.406 0.000 1.097 226 H CA 1.534 57.388 56.048 -0.324 0.000 1.285 226 H CB -0.249 29.320 29.762 -0.321 0.000 1.368 226 H HN 0.236 nan 8.280 nan 0.000 0.495 227 R N 0.607 120.825 120.500 -0.471 0.000 2.105 227 R HA -0.080 4.260 4.340 -0.000 0.000 0.239 227 R C 2.519 178.598 176.300 -0.370 0.000 1.135 227 R CA 0.613 56.326 56.100 -0.645 0.000 0.967 227 R CB -0.827 28.695 30.300 -1.295 0.000 0.861 227 R HN 0.198 nan 8.270 nan 0.000 0.442 228 V N -0.212 119.634 119.914 -0.114 0.000 2.323 228 V HA -0.265 3.855 4.120 -0.000 0.000 0.244 228 V C 2.562 178.678 176.094 0.035 0.000 1.041 228 V CA 1.573 63.898 62.300 0.043 0.000 1.025 228 V CB -0.533 31.390 31.823 0.167 0.000 0.656 228 V HN 0.312 nan 8.190 nan 0.000 0.451 229 C N -0.274 119.010 119.300 -0.026 0.000 2.413 229 C HA -0.189 4.271 4.460 -0.000 0.000 0.277 229 C C 2.749 177.699 174.990 -0.066 0.000 1.265 229 C CA 1.407 60.406 59.018 -0.031 0.000 1.752 229 C CB -0.951 26.727 27.740 -0.105 0.000 1.998 229 C HN 0.658 nan 8.230 nan 0.000 0.489 230 E N 0.725 120.840 120.200 -0.141 0.000 2.085 230 E HA -0.244 4.106 4.350 -0.000 0.000 0.194 230 E C 1.467 177.958 176.600 -0.182 0.000 0.994 230 E CA 1.563 57.857 56.400 -0.177 0.000 0.801 230 E CB -0.127 29.429 29.700 -0.240 0.000 0.743 230 E HN 0.566 nan 8.360 nan 0.000 0.453 231 D N -0.391 119.876 120.400 -0.221 0.000 2.117 231 D HA -0.150 4.490 4.640 -0.000 0.000 0.197 231 D C 1.599 177.704 176.300 -0.325 0.000 0.987 231 D CA 0.994 54.809 54.000 -0.308 0.000 0.829 231 D CB -0.374 40.170 40.800 -0.426 0.000 0.961 231 D HN 0.242 nan 8.370 nan 0.000 0.460 232 F N -0.378 119.474 119.950 -0.163 0.000 2.558 232 F HA 0.144 4.671 4.527 -0.000 0.000 0.298 232 F C 1.905 177.581 175.800 -0.208 0.000 1.119 232 F CA 0.703 58.595 58.000 -0.179 0.000 1.451 232 F CB 0.354 39.228 39.000 -0.210 0.000 1.091 232 F HN 0.086 nan 8.300 nan 0.000 0.563 233 G N 0.588 109.355 108.800 -0.054 0.000 2.144 233 G HA2 -0.195 3.765 3.960 -0.000 0.000 0.218 233 G HA3 -0.195 3.765 3.960 -0.000 0.000 0.218 233 G C 0.007 174.848 174.900 -0.098 0.000 0.988 233 G CA 0.038 45.071 45.100 -0.112 0.000 0.659 233 G HN 0.449 nan 8.290 nan 0.000 0.522 234 V N -2.148 117.695 119.914 -0.119 0.000 3.166 234 V HA 0.913 5.033 4.120 -0.000 0.000 0.317 234 V C 0.441 176.463 176.094 -0.120 0.000 1.136 234 V CA -1.790 60.424 62.300 -0.143 0.000 1.035 234 V CB 2.084 33.728 31.823 -0.298 0.000 1.110 234 V HN 0.294 nan 8.190 nan 0.000 0.450 235 I N 1.470 121.975 120.570 -0.107 0.000 2.474 235 I HA 0.732 4.902 4.170 -0.000 0.000 0.294 235 I C 0.323 176.373 176.117 -0.113 0.000 1.005 235 I CA -0.685 60.550 61.300 -0.108 0.000 1.113 235 I CB 1.807 39.744 38.000 -0.104 0.000 1.289 235 I HN 0.950 nan 8.210 nan 0.000 0.436 236 A N 3.987 126.729 122.820 -0.130 0.000 2.274 236 A HA 0.624 4.944 4.320 -0.000 0.000 0.309 236 A C -0.186 177.195 177.584 -0.339 0.000 1.226 236 A CA -0.341 51.561 52.037 -0.226 0.000 0.853 236 A CB 0.914 19.655 19.000 -0.431 0.000 1.146 236 A HN 0.616 nan 8.150 nan 0.000 0.518 237 T N 1.887 116.270 114.554 -0.285 0.000 2.779 237 T HA 0.546 4.896 4.350 -0.000 0.000 0.280 237 T C -0.135 174.426 174.700 -0.232 0.000 0.987 237 T CA -0.329 61.608 62.100 -0.272 0.000 0.966 237 T CB -0.017 68.771 68.868 -0.132 0.000 0.933 237 T HN 0.412 nan 8.240 nan 0.000 0.442 238 F N 1.963 121.944 119.950 0.050 0.000 2.693 238 F HA 0.236 4.763 4.527 -0.000 0.000 0.303 238 F C 1.523 177.322 175.800 -0.002 0.000 1.097 238 F CA -0.728 57.281 58.000 0.015 0.000 1.330 238 F CB 0.416 39.409 39.000 -0.011 0.000 1.067 238 F HN 0.523 nan 8.300 nan 0.000 0.565 239 D N 3.258 123.732 120.400 0.123 0.000 2.455 239 D HA -0.023 4.617 4.640 -0.000 0.000 0.241 239 D C -1.509 174.828 176.300 0.062 0.000 1.138 239 D CA -1.237 52.808 54.000 0.074 0.000 0.877 239 D CB 1.528 42.343 40.800 0.026 0.000 1.187 239 D HN 0.034 nan 8.370 nan 0.000 0.451 240 P HA -0.068 nan 4.420 nan 0.000 0.226 240 P C 0.120 177.443 177.300 0.039 0.000 1.153 240 P CA 0.921 64.047 63.100 0.045 0.000 0.777 240 P CB 0.350 32.078 31.700 0.047 0.000 0.794 241 K N -0.267 120.154 120.400 0.035 0.000 2.950 241 K HA 0.305 4.625 4.320 -0.000 0.000 0.199 241 K C -2.343 174.268 176.600 0.017 0.000 1.144 241 K CA -1.519 54.789 56.287 0.034 0.000 0.983 241 K CB 0.613 33.142 32.500 0.048 0.000 1.187 241 K HN -0.228 nan 8.250 nan 0.000 0.595 242 P HA -0.013 nan 4.420 nan 0.000 0.219 242 P C -0.181 177.071 177.300 -0.080 0.000 1.150 242 P CA 0.607 63.669 63.100 -0.064 0.000 0.814 242 P CB 0.287 31.915 31.700 -0.119 0.000 0.787 243 I N 0.084 120.629 120.570 -0.041 0.000 2.410 243 I HA 0.325 4.495 4.170 -0.000 0.000 0.286 243 I C -2.623 173.586 176.117 0.154 0.000 1.009 243 I CA -3.568 57.734 61.300 0.003 0.000 1.111 243 I CB 1.336 39.267 38.000 -0.114 0.000 1.262 243 I HN -0.255 nan 8.210 nan 0.000 0.443 244 P HA 0.382 nan 4.420 nan 0.000 0.269 244 P C 0.513 177.975 177.300 0.269 0.000 1.209 244 P CA 0.611 63.818 63.100 0.178 0.000 0.776 244 P CB 0.804 32.593 31.700 0.149 0.000 0.876 245 G N 2.445 111.352 108.800 0.178 0.000 2.445 245 G HA2 -0.211 3.749 3.960 -0.000 0.000 0.212 245 G HA3 -0.211 3.749 3.960 -0.000 0.000 0.212 245 G C -0.197 174.707 174.900 0.008 0.000 1.217 245 G CA -0.607 44.572 45.100 0.132 0.000 1.002 245 G HN 0.445 nan 8.290 nan 0.000 0.574 246 N N 1.401 120.024 118.700 -0.128 0.000 3.105 246 N HA 0.267 5.007 4.740 -0.000 0.000 0.309 246 N C -1.171 173.981 175.510 -0.597 0.000 1.291 246 N CA 0.506 53.373 53.050 -0.305 0.000 1.153 246 N CB -0.711 37.548 38.487 -0.380 0.000 1.447 246 N HN 0.387 nan 8.380 nan 0.000 0.555 247 W N -0.217 121.007 121.300 -0.127 0.000 3.097 247 W HA 0.311 4.971 4.660 -0.000 0.000 0.335 247 W C -0.107 176.349 176.519 -0.104 0.000 1.114 247 W CA -1.017 56.317 57.345 -0.019 0.000 1.231 247 W CB 0.643 30.181 29.460 0.129 0.000 1.388 247 W HN -0.106 nan 8.180 nan 0.000 0.485 248 N N 1.322 120.130 118.700 0.181 0.000 2.293 248 N HA 0.148 4.888 4.740 -0.000 0.000 0.253 248 N C 0.573 176.125 175.510 0.069 0.000 1.248 248 N CA 0.832 53.932 53.050 0.083 0.000 0.845 248 N CB 0.585 39.131 38.487 0.098 0.000 1.073 248 N HN 0.621 nan 8.380 nan 0.000 0.464 249 G N 0.232 109.054 108.800 0.036 0.000 2.651 249 G HA2 0.532 4.492 3.960 -0.000 0.000 0.260 249 G HA3 0.532 4.492 3.960 -0.000 0.000 0.260 249 G C -0.859 174.055 174.900 0.023 0.000 1.216 249 G CA -0.283 44.840 45.100 0.037 0.000 0.913 249 G HN 0.663 nan 8.290 nan 0.000 0.535 250 A N -0.529 122.300 122.820 0.016 0.000 2.318 250 A HA 0.830 5.150 4.320 -0.000 0.000 0.317 250 A C 0.317 177.889 177.584 -0.021 0.000 1.159 250 A CA 0.087 52.118 52.037 -0.009 0.000 0.799 250 A CB 1.410 20.419 19.000 0.015 0.000 1.194 250 A HN 1.389 nan 8.150 nan 0.000 0.479 251 G N -0.830 107.920 108.800 -0.082 0.000 2.644 251 G HA2 0.490 4.450 3.960 -0.000 0.000 0.307 251 G HA3 0.490 4.450 3.960 -0.000 0.000 0.307 251 G C -0.873 173.919 174.900 -0.181 0.000 1.250 251 G CA -0.389 44.657 45.100 -0.090 0.000 0.996 251 G HN 1.008 nan 8.290 nan 0.000 0.489 252 C N 1.396 120.615 119.300 -0.135 0.000 3.273 252 C HA 0.440 4.900 4.460 -0.000 0.000 0.227 252 C C 0.403 175.351 174.990 -0.070 0.000 1.409 252 C CA -0.710 58.194 59.018 -0.189 0.000 1.516 252 C CB -2.297 25.289 27.740 -0.256 0.000 1.853 252 C HN 0.748 nan 8.230 nan 0.000 0.472 253 H N 1.801 120.807 119.070 -0.106 0.000 3.125 253 H HA 0.079 4.635 4.556 -0.000 0.000 0.310 253 H C 0.509 175.789 175.328 -0.079 0.000 0.980 253 H CA 0.520 56.530 56.048 -0.063 0.000 1.422 253 H CB 0.668 30.422 29.762 -0.013 0.000 1.432 253 H HN 0.437 nan 8.280 nan 0.000 0.577 254 T N 4.951 119.536 114.554 0.051 0.000 2.770 254 T HA 0.144 4.494 4.350 -0.000 0.000 0.283 254 T C 0.186 174.922 174.700 0.060 0.000 0.988 254 T CA -1.082 61.030 62.100 0.019 0.000 0.957 254 T CB 0.588 69.430 68.868 -0.043 0.000 0.930 254 T HN 0.525 nan 8.240 nan 0.000 0.443 255 N N 2.291 121.028 118.700 0.062 0.000 2.498 255 N HA 0.558 5.298 4.740 -0.000 0.000 0.287 255 N C -1.176 174.404 175.510 0.116 0.000 1.097 255 N CA -0.404 52.662 53.050 0.027 0.000 0.973 255 N CB 1.267 39.642 38.487 -0.187 0.000 1.153 255 N HN 0.484 nan 8.380 nan 0.000 0.472 256 F N 0.839 120.643 119.950 -0.243 0.000 2.591 256 F HA 0.559 5.086 4.527 -0.000 0.000 0.309 256 F C -0.923 174.748 175.800 -0.214 0.000 1.098 256 F CA -1.013 56.792 58.000 -0.324 0.000 0.937 256 F CB 1.290 40.030 39.000 -0.432 0.000 1.250 256 F HN 0.494 nan 8.300 nan 0.000 0.447 257 S N 2.416 117.756 115.700 -0.600 0.000 2.537 257 S HA 0.734 5.204 4.470 -0.000 0.000 0.271 257 S C -0.973 173.226 174.600 -0.667 0.000 1.148 257 S CA -0.339 57.512 58.200 -0.583 0.000 0.868 257 S CB 1.383 64.491 63.200 -0.153 0.000 1.115 257 S HN 0.977 nan 8.310 nan 0.000 0.461 258 T N -0.572 113.637 114.554 -0.575 0.000 2.948 258 T HA 0.510 4.860 4.350 -0.000 0.000 0.285 258 T C 1.027 175.484 174.700 -0.404 0.000 1.019 258 T CA -0.890 60.960 62.100 -0.417 0.000 1.013 258 T CB 1.428 70.110 68.868 -0.310 0.000 1.117 258 T HN 0.754 nan 8.240 nan 0.000 0.533 259 K N 0.218 120.401 120.400 -0.361 0.000 2.074 259 K HA -0.181 4.139 4.320 -0.000 0.000 0.209 259 K C 2.439 178.861 176.600 -0.297 0.000 1.048 259 K CA 1.561 57.652 56.287 -0.327 0.000 0.926 259 K CB -0.901 31.493 32.500 -0.177 0.000 0.713 259 K HN 0.719 nan 8.250 nan 0.000 0.444 260 A N 1.158 123.774 122.820 -0.341 0.000 1.892 260 A HA -0.236 4.084 4.320 -0.000 0.000 0.218 260 A C 2.129 179.496 177.584 -0.361 0.000 1.188 260 A CA 2.182 53.930 52.037 -0.482 0.000 0.631 260 A CB -0.528 17.989 19.000 -0.805 0.000 0.822 260 A HN 0.374 nan 8.150 nan 0.000 0.447 261 M N -1.635 117.803 119.600 -0.270 0.000 2.319 261 M HA -0.073 4.407 4.480 -0.000 0.000 0.265 261 M C 2.326 178.571 176.300 -0.090 0.000 1.068 261 M CA 1.106 56.337 55.300 -0.115 0.000 1.118 261 M CB -0.213 32.325 32.600 -0.104 0.000 1.395 261 M HN 0.351 nan 8.290 nan 0.000 0.435 262 R N 0.139 120.545 120.500 -0.158 0.000 2.093 262 R HA 0.038 4.378 4.340 -0.000 0.000 0.224 262 R C 0.516 176.765 176.300 -0.085 0.000 1.101 262 R CA 0.594 56.621 56.100 -0.123 0.000 0.979 262 R CB -0.015 30.145 30.300 -0.233 0.000 0.877 262 R HN 0.445 nan 8.270 nan 0.000 0.441 263 E N 0.874 121.010 120.200 -0.107 0.000 2.369 263 E HA 0.001 4.351 4.350 -0.000 0.000 0.255 263 E C -0.368 176.216 176.600 -0.027 0.000 1.172 263 E CA -0.474 55.885 56.400 -0.067 0.000 0.932 263 E CB 0.537 30.187 29.700 -0.084 0.000 1.040 263 E HN -0.100 nan 8.360 nan 0.000 0.454 264 E N 1.653 121.847 120.200 -0.010 0.000 2.568 264 E HA -0.143 4.207 4.350 -0.000 0.000 0.262 264 E C -0.387 176.232 176.600 0.032 0.000 0.961 264 E CA 0.589 56.995 56.400 0.009 0.000 0.945 264 E CB -0.004 29.701 29.700 0.008 0.000 0.924 264 E HN 0.444 nan 8.360 nan 0.000 0.467 265 N N 2.115 120.834 118.700 0.033 0.000 2.714 265 N HA -0.212 4.528 4.740 -0.000 0.000 0.250 265 N C 0.801 176.373 175.510 0.104 0.000 1.117 265 N CA 0.857 53.936 53.050 0.048 0.000 0.719 265 N CB -1.182 37.330 38.487 0.040 0.000 1.081 265 N HN 0.630 nan 8.380 nan 0.000 0.557 266 G N 0.305 109.167 108.800 0.102 0.000 2.471 266 G HA2 -0.168 3.792 3.960 -0.000 0.000 0.219 266 G HA3 -0.168 3.792 3.960 -0.000 0.000 0.219 266 G C 1.583 176.582 174.900 0.164 0.000 1.125 266 G CA 0.737 45.941 45.100 0.173 0.000 0.775 266 G HN 0.347 nan 8.290 nan 0.000 0.548 267 L N 0.869 122.133 121.223 0.069 0.000 2.189 267 L HA -0.068 4.272 4.340 -0.000 0.000 0.214 267 L C 2.485 179.354 176.870 -0.002 0.000 1.097 267 L CA 2.150 57.005 54.840 0.024 0.000 0.764 267 L CB -0.413 41.644 42.059 -0.004 0.000 0.900 267 L HN 0.221 nan 8.230 nan 0.000 0.436 268 K N -1.357 119.028 120.400 -0.024 0.000 2.032 268 K HA -0.237 4.083 4.320 -0.000 0.000 0.209 268 K C 2.121 178.597 176.600 -0.207 0.000 1.048 268 K CA 2.195 58.386 56.287 -0.160 0.000 0.927 268 K CB -0.379 31.948 32.500 -0.289 0.000 0.712 268 K HN 0.438 nan 8.250 nan 0.000 0.441 269 Y N 0.809 121.084 120.300 -0.041 0.000 2.263 269 Y HA -0.104 4.446 4.550 -0.000 0.000 0.292 269 Y C 2.177 178.047 175.900 -0.050 0.000 1.130 269 Y CA 0.872 58.948 58.100 -0.040 0.000 1.179 269 Y CB -0.186 38.250 38.460 -0.041 0.000 0.998 269 Y HN 0.009 nan 8.280 nan 0.000 0.532 270 I N 0.303 120.933 120.570 0.101 0.000 2.091 270 I HA -0.368 3.802 4.170 -0.000 0.000 0.239 270 I C 2.189 178.211 176.117 -0.158 0.000 1.061 270 I CA 1.830 63.123 61.300 -0.010 0.000 1.317 270 I CB -0.370 37.652 38.000 0.037 0.000 1.031 270 I HN 0.251 nan 8.210 nan 0.000 0.401 271 E N 0.234 120.368 120.200 -0.109 0.000 2.153 271 E HA -0.245 4.105 4.350 -0.000 0.000 0.194 271 E C 2.096 178.629 176.600 -0.111 0.000 0.988 271 E CA 1.094 57.422 56.400 -0.120 0.000 0.811 271 E CB 0.001 29.648 29.700 -0.090 0.000 0.746 271 E HN 0.449 nan 8.360 nan 0.000 0.466 272 E N -0.134 120.011 120.200 -0.092 0.000 2.077 272 E HA -0.155 4.195 4.350 -0.000 0.000 0.193 272 E C 2.113 178.689 176.600 -0.039 0.000 0.989 272 E CA 1.491 57.851 56.400 -0.066 0.000 0.800 272 E CB 0.111 29.774 29.700 -0.060 0.000 0.746 272 E HN 0.212 nan 8.360 nan 0.000 0.452 273 S N 0.525 116.208 115.700 -0.029 0.000 2.414 273 S HA -0.055 4.415 4.470 -0.000 0.000 0.227 273 S C 2.041 176.593 174.600 -0.081 0.000 1.022 273 S CA 0.405 58.616 58.200 0.017 0.000 0.958 273 S CB -0.290 63.010 63.200 0.165 0.000 0.797 273 S HN 0.161 nan 8.310 nan 0.000 0.493 274 I N 1.910 122.334 120.570 -0.245 0.000 2.208 274 I HA -0.205 3.965 4.170 -0.000 0.000 0.245 274 I C 2.900 178.958 176.117 -0.098 0.000 1.097 274 I CA 1.671 62.861 61.300 -0.185 0.000 1.363 274 I CB -0.379 37.493 38.000 -0.214 0.000 1.051 274 I HN 0.273 nan 8.210 nan 0.000 0.413 275 E N 1.710 121.847 120.200 -0.105 0.000 2.038 275 E HA -0.248 4.102 4.350 -0.000 0.000 0.195 275 E C 2.044 178.558 176.600 -0.143 0.000 1.000 275 E CA 1.792 58.122 56.400 -0.116 0.000 0.803 275 E CB -0.086 29.565 29.700 -0.081 0.000 0.750 275 E HN 0.312 nan 8.360 nan 0.000 0.448 276 K N -0.170 120.181 120.400 -0.081 0.000 2.097 276 K HA -0.096 4.224 4.320 -0.000 0.000 0.206 276 K C 2.302 178.845 176.600 -0.094 0.000 1.049 276 K CA 1.274 57.530 56.287 -0.051 0.000 0.933 276 K CB -0.223 32.294 32.500 0.027 0.000 0.717 276 K HN 0.169 nan 8.250 nan 0.000 0.442 277 L N 1.109 122.260 121.223 -0.121 0.000 2.046 277 L HA -0.202 4.138 4.340 -0.000 0.000 0.208 277 L C 2.595 179.125 176.870 -0.568 0.000 1.077 277 L CA 1.448 56.172 54.840 -0.193 0.000 0.747 277 L CB -0.640 41.426 42.059 0.013 0.000 0.896 277 L HN 0.303 nan 8.230 nan 0.000 0.432 278 S N -0.481 114.650 115.700 -0.948 0.000 2.419 278 S HA -0.230 4.240 4.470 -0.000 0.000 0.235 278 S C 1.787 176.005 174.600 -0.636 0.000 1.019 278 S CA 1.097 58.416 58.200 -1.469 0.000 0.982 278 S CB -0.296 62.358 63.200 -0.911 0.000 0.789 278 S HN 0.355 nan 8.310 nan 0.000 0.490 279 K N 0.274 120.469 120.400 -0.341 0.000 2.444 279 K HA 0.291 4.611 4.320 -0.000 0.000 0.193 279 K C 1.243 177.804 176.600 -0.065 0.000 1.024 279 K CA 0.113 56.307 56.287 -0.155 0.000 1.077 279 K CB 0.192 32.632 32.500 -0.100 0.000 0.833 279 K HN 0.236 nan 8.250 nan 0.000 0.517 280 R N -1.166 119.305 120.500 -0.049 0.000 2.615 280 R HA 0.072 4.412 4.340 -0.000 0.000 0.448 280 R C 0.554 176.991 176.300 0.228 0.000 1.009 280 R CA -0.022 56.145 56.100 0.111 0.000 1.111 280 R CB 0.134 30.528 30.300 0.157 0.000 1.461 280 R HN 0.153 nan 8.270 nan 0.000 0.587 281 H N 0.917 120.029 119.070 0.069 0.000 2.265 281 H HA -0.214 4.342 4.556 -0.000 0.000 0.295 281 H C 1.962 177.380 175.328 0.151 0.000 1.084 281 H CA 2.420 58.567 56.048 0.165 0.000 1.261 281 H CB 0.433 30.325 29.762 0.216 0.000 1.360 281 H HN 0.057 nan 8.280 nan 0.000 0.487 282 Q N -0.722 119.172 119.800 0.156 0.000 2.112 282 Q HA -0.215 4.125 4.340 -0.000 0.000 0.206 282 Q C 2.166 178.185 176.000 0.031 0.000 0.987 282 Q CA 2.100 57.942 55.803 0.065 0.000 0.858 282 Q CB -0.729 28.076 28.738 0.112 0.000 0.905 282 Q HN 0.736 nan 8.270 nan 0.000 0.420 283 Y N -0.642 119.649 120.300 -0.015 0.000 2.242 283 Y HA -0.230 4.320 4.550 -0.000 0.000 0.291 283 Y C 2.095 177.894 175.900 -0.168 0.000 1.137 283 Y CA 2.019 60.086 58.100 -0.055 0.000 1.181 283 Y CB -0.127 38.327 38.460 -0.011 0.000 0.989 283 Y HN 0.311 nan 8.280 nan 0.000 0.527 284 H N -0.741 118.227 119.070 -0.170 0.000 2.333 284 H HA -0.139 4.417 4.556 -0.000 0.000 0.302 284 H C 2.216 177.042 175.328 -0.837 0.000 1.075 284 H CA 1.580 57.285 56.048 -0.570 0.000 1.348 284 H CB 0.079 29.512 29.762 -0.548 0.000 1.393 284 H HN 0.296 nan 8.280 nan 0.000 0.509 285 I N 1.131 121.422 120.570 -0.465 0.000 2.151 285 I HA -0.291 3.879 4.170 -0.000 0.000 0.243 285 I C 2.486 178.490 176.117 -0.188 0.000 1.080 285 I CA 1.174 62.292 61.300 -0.303 0.000 1.339 285 I CB -0.985 36.864 38.000 -0.250 0.000 1.039 285 I HN 0.181 nan 8.210 nan 0.000 0.409 286 R N 0.133 120.502 120.500 -0.218 0.000 2.159 286 R HA -0.130 4.210 4.340 -0.000 0.000 0.237 286 R C 1.922 178.112 176.300 -0.183 0.000 1.131 286 R CA 1.466 57.454 56.100 -0.186 0.000 0.982 286 R CB -0.105 30.056 30.300 -0.231 0.000 0.868 286 R HN 0.410 nan 8.270 nan 0.000 0.453 287 A N -1.330 121.339 122.820 -0.251 0.000 2.267 287 A HA 0.070 4.390 4.320 -0.000 0.000 0.213 287 A C 0.953 178.664 177.584 0.211 0.000 1.192 287 A CA -0.018 51.954 52.037 -0.108 0.000 0.851 287 A CB 0.112 18.961 19.000 -0.253 0.000 0.881 287 A HN 0.365 nan 8.150 nan 0.000 0.494 288 Y N 0.377 120.637 120.300 -0.066 0.000 2.468 288 Y HA 0.208 4.758 4.550 -0.000 0.000 0.268 288 Y C -0.073 175.810 175.900 -0.027 0.000 1.177 288 Y CA -0.135 57.946 58.100 -0.031 0.000 1.265 288 Y CB 0.349 38.810 38.460 0.002 0.000 1.103 288 Y HN 0.646 nan 8.280 nan 0.000 0.522 289 D N -3.172 117.301 120.400 0.121 0.000 2.706 289 D HA 0.133 4.773 4.640 -0.000 0.000 0.227 289 D C -2.914 173.422 176.300 0.059 0.000 1.233 289 D CA -1.911 52.130 54.000 0.069 0.000 0.768 289 D CB 1.413 42.250 40.800 0.063 0.000 1.490 289 D HN -0.331 nan 8.370 nan 0.000 0.458 290 P HA 0.058 nan 4.420 nan 0.000 0.242 290 P C 0.130 177.458 177.300 0.047 0.000 1.197 290 P CA 0.552 63.694 63.100 0.069 0.000 0.765 290 P CB 0.206 31.963 31.700 0.095 0.000 0.936 291 K N -0.800 119.623 120.400 0.038 0.000 2.593 291 K HA 0.325 4.645 4.320 -0.000 0.000 0.208 291 K C 0.922 177.532 176.600 0.017 0.000 1.051 291 K CA 0.214 56.516 56.287 0.025 0.000 1.111 291 K CB -0.193 32.322 32.500 0.024 0.000 0.849 291 K HN 0.026 nan 8.250 nan 0.000 0.479 292 G N 0.617 109.423 108.800 0.011 0.000 2.175 292 G HA2 -0.325 3.635 3.960 -0.000 0.000 0.265 292 G HA3 -0.325 3.635 3.960 -0.000 0.000 0.265 292 G C 0.687 175.582 174.900 -0.008 0.000 0.979 292 G CA 0.542 45.637 45.100 -0.009 0.000 0.663 292 G HN 0.593 nan 8.290 nan 0.000 0.533 293 G N -2.218 106.589 108.800 0.013 0.000 2.227 293 G HA2 -0.014 3.946 3.960 -0.000 0.000 0.168 293 G HA3 -0.014 3.946 3.960 -0.000 0.000 0.168 293 G C 0.954 175.872 174.900 0.030 0.000 1.006 293 G CA 0.475 45.587 45.100 0.020 0.000 0.684 293 G HN 0.910 nan 8.290 nan 0.000 0.489 294 L N 1.460 122.699 121.223 0.027 0.000 2.056 294 L HA 0.154 4.494 4.340 -0.000 0.000 0.207 294 L C 2.365 179.257 176.870 0.036 0.000 1.078 294 L CA 2.323 57.181 54.840 0.030 0.000 0.749 294 L CB -0.537 41.537 42.059 0.024 0.000 0.901 294 L HN 0.202 nan 8.230 nan 0.000 0.433 295 D N -0.844 119.579 120.400 0.039 0.000 2.097 295 D HA -0.166 4.474 4.640 -0.000 0.000 0.197 295 D C 1.929 178.259 176.300 0.050 0.000 0.984 295 D CA 0.868 54.894 54.000 0.043 0.000 0.826 295 D CB -0.165 40.662 40.800 0.045 0.000 0.973 295 D HN 0.190 nan 8.370 nan 0.000 0.460 296 N N 0.603 119.337 118.700 0.056 0.000 2.289 296 N HA -0.078 4.662 4.740 -0.000 0.000 0.184 296 N C 1.558 177.108 175.510 0.066 0.000 1.016 296 N CA 0.853 53.943 53.050 0.067 0.000 0.872 296 N CB -0.109 38.427 38.487 0.081 0.000 0.973 296 N HN 0.076 nan 8.380 nan 0.000 0.433 297 A N 0.933 123.788 122.820 0.059 0.000 1.978 297 A HA -0.140 4.180 4.320 -0.000 0.000 0.220 297 A C 2.178 179.800 177.584 0.064 0.000 1.170 297 A CA 1.208 53.280 52.037 0.059 0.000 0.636 297 A CB -0.361 18.670 19.000 0.051 0.000 0.810 297 A HN 0.322 nan 8.150 nan 0.000 0.448 298 R N -1.451 119.087 120.500 0.062 0.000 2.236 298 R HA 0.013 4.353 4.340 -0.000 0.000 0.208 298 R C 2.327 178.671 176.300 0.074 0.000 1.036 298 R CA 1.163 57.303 56.100 0.068 0.000 1.001 298 R CB -0.117 30.218 30.300 0.059 0.000 0.896 298 R HN 0.617 nan 8.270 nan 0.000 0.464 299 R N 0.628 121.171 120.500 0.072 0.000 2.103 299 R HA 0.120 4.460 4.340 -0.000 0.000 0.212 299 R C 0.227 176.578 176.300 0.085 0.000 1.107 299 R CA 0.275 56.421 56.100 0.076 0.000 1.025 299 R CB 0.264 30.606 30.300 0.070 0.000 0.929 299 R HN 0.038 nan 8.270 nan 0.000 0.456 300 L N 2.892 124.162 121.223 0.078 0.000 2.401 300 L HA 0.175 4.515 4.340 -0.000 0.000 0.283 300 L C 0.351 177.242 176.870 0.035 0.000 1.151 300 L CA -0.124 54.756 54.840 0.066 0.000 0.942 300 L CB 1.267 43.374 42.059 0.081 0.000 1.283 300 L HN 0.389 nan 8.230 nan 0.000 0.442 301 T N -3.181 111.379 114.554 0.010 0.000 3.058 301 T HA 0.328 4.678 4.350 -0.000 0.000 0.278 301 T C 1.260 175.754 174.700 -0.342 0.000 0.974 301 T CA 0.312 62.371 62.100 -0.068 0.000 0.893 301 T CB 1.101 70.024 68.868 0.092 0.000 1.138 301 T HN 0.669 nan 8.240 nan 0.000 0.529 302 G N 1.836 110.486 108.800 -0.250 0.000 2.812 302 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.219 302 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.219 302 G C 0.009 174.734 174.900 -0.292 0.000 1.275 302 G CA -0.140 44.742 45.100 -0.363 0.000 0.769 302 G HN 0.592 nan 8.290 nan 0.000 0.527 303 F N 1.839 121.805 119.950 0.026 0.000 2.480 303 F HA 0.504 5.031 4.527 -0.000 0.000 0.319 303 F C 1.804 177.618 175.800 0.023 0.000 1.230 303 F CA 0.433 58.394 58.000 -0.065 0.000 1.285 303 F CB 0.025 38.938 39.000 -0.146 0.000 1.208 303 F HN 0.427 nan 8.300 nan 0.000 0.579 304 H N -0.927 118.258 119.070 0.191 0.000 2.791 304 H HA -0.185 4.371 4.556 -0.000 0.000 0.302 304 H C -0.085 175.278 175.328 0.059 0.000 1.198 304 H CA 0.475 56.578 56.048 0.092 0.000 1.145 304 H CB -2.191 27.628 29.762 0.094 0.000 1.385 304 H HN 0.780 nan 8.280 nan 0.000 0.409 305 E N -0.725 119.533 120.200 0.098 0.000 2.252 305 E HA -0.180 4.170 4.350 -0.000 0.000 0.218 305 E C 0.119 176.765 176.600 0.077 0.000 1.253 305 E CA 1.084 57.520 56.400 0.060 0.000 0.705 305 E CB -1.072 28.653 29.700 0.042 0.000 1.172 305 E HN 0.756 nan 8.360 nan 0.000 0.369 306 T N -2.843 111.750 114.554 0.065 0.000 2.906 306 T HA 0.668 5.018 4.350 -0.000 0.000 0.295 306 T C 0.295 174.994 174.700 -0.001 0.000 1.075 306 T CA -0.504 61.630 62.100 0.057 0.000 1.005 306 T CB 1.926 70.846 68.868 0.087 0.000 1.136 306 T HN 0.242 nan 8.240 nan 0.000 0.498 307 S N 1.918 117.614 115.700 -0.005 0.000 2.614 307 S HA 0.327 4.797 4.470 -0.000 0.000 0.265 307 S C 0.175 174.756 174.600 -0.033 0.000 1.303 307 S CA -0.969 57.208 58.200 -0.039 0.000 1.000 307 S CB 0.220 63.392 63.200 -0.046 0.000 0.935 307 S HN 0.838 nan 8.310 nan 0.000 0.551 308 N N 0.214 118.878 118.700 -0.060 0.000 2.514 308 N HA 0.115 4.855 4.740 -0.000 0.000 0.277 308 N C 0.848 176.381 175.510 0.039 0.000 1.126 308 N CA -0.298 52.724 53.050 -0.047 0.000 0.978 308 N CB 0.797 39.232 38.487 -0.086 0.000 1.106 308 N HN 0.807 nan 8.380 nan 0.000 0.461 309 I N 3.198 123.812 120.570 0.073 0.000 2.567 309 I HA -0.252 3.918 4.170 -0.000 0.000 0.257 309 I C 1.031 177.301 176.117 0.255 0.000 1.184 309 I CA 0.930 62.324 61.300 0.156 0.000 1.451 309 I CB 0.103 38.165 38.000 0.103 0.000 1.089 309 I HN 0.500 nan 8.210 nan 0.000 0.441 310 N N 0.613 119.396 118.700 0.138 0.000 2.368 310 N HA 0.004 4.744 4.740 -0.000 0.000 0.176 310 N C -0.250 175.268 175.510 0.013 0.000 1.021 310 N CA 0.700 53.819 53.050 0.115 0.000 0.888 310 N CB 0.088 38.606 38.487 0.051 0.000 0.995 310 N HN 0.374 nan 8.380 nan 0.000 0.437 311 D N 0.212 120.552 120.400 -0.101 0.000 2.278 311 D HA 0.127 4.767 4.640 -0.000 0.000 0.245 311 D C -0.663 175.397 176.300 -0.399 0.000 1.052 311 D CA -0.517 53.359 54.000 -0.206 0.000 0.834 311 D CB 1.540 42.279 40.800 -0.102 0.000 1.194 311 D HN -0.065 nan 8.370 nan 0.000 0.481 312 F N 2.104 121.687 119.950 -0.612 0.000 2.429 312 F HA 0.279 4.806 4.527 -0.000 0.000 0.348 312 F C 0.337 176.032 175.800 -0.174 0.000 1.109 312 F CA 0.292 58.040 58.000 -0.420 0.000 1.232 312 F CB 0.674 39.510 39.000 -0.274 0.000 1.157 312 F HN 0.329 nan 8.300 nan 0.000 0.564 313 S N 3.670 118.988 115.700 -0.636 0.000 2.565 313 S HA 0.902 5.372 4.470 -0.000 0.000 0.269 313 S C -1.255 173.086 174.600 -0.432 0.000 1.153 313 S CA -0.568 57.450 58.200 -0.303 0.000 0.835 313 S CB 1.262 64.360 63.200 -0.169 0.000 1.122 313 S HN 1.188 nan 8.310 nan 0.000 0.462 314 A N 0.113 122.849 122.820 -0.140 0.000 2.556 314 A HA 1.067 5.387 4.320 -0.000 0.000 0.294 314 A C -0.083 177.477 177.584 -0.039 0.000 1.091 314 A CA -0.455 51.529 52.037 -0.087 0.000 0.704 314 A CB 1.335 20.352 19.000 0.028 0.000 1.300 314 A HN 2.292 nan 8.150 nan 0.000 0.406 315 G N -0.915 107.867 108.800 -0.031 0.000 2.519 315 G HA2 0.582 4.542 3.960 -0.000 0.000 0.292 315 G HA3 0.582 4.542 3.960 -0.000 0.000 0.292 315 G C -1.381 173.510 174.900 -0.015 0.000 1.507 315 G CA -0.313 44.774 45.100 -0.022 0.000 0.806 315 G HN 1.240 nan 8.290 nan 0.000 0.523 316 V N 1.394 121.299 119.914 -0.014 0.000 2.555 316 V HA 0.439 4.559 4.120 -0.000 0.000 0.286 316 V C 1.523 177.612 176.094 -0.009 0.000 1.044 316 V CA 0.767 63.060 62.300 -0.012 0.000 1.026 316 V CB 0.736 32.550 31.823 -0.015 0.000 0.981 316 V HN 2.477 nan 8.190 nan 0.000 0.480 317 A N 3.960 126.777 122.820 -0.004 0.000 2.550 317 A HA -0.225 4.095 4.320 -0.000 0.000 0.298 317 A C 0.616 178.198 177.584 -0.004 0.000 1.485 317 A CA 1.114 53.153 52.037 0.002 0.000 0.780 317 A CB -1.578 17.425 19.000 0.005 0.000 1.045 317 A HN 0.927 nan 8.150 nan 0.000 0.423 318 N N 0.005 118.699 118.700 -0.011 0.000 2.527 318 N HA 0.305 5.045 4.740 -0.000 0.000 0.236 318 N C 1.177 176.672 175.510 -0.026 0.000 0.999 318 N CA -0.792 52.245 53.050 -0.021 0.000 0.935 318 N CB 0.428 38.896 38.487 -0.032 0.000 1.132 318 N HN 0.340 nan 8.380 nan 0.000 0.511 319 R N 1.964 122.453 120.500 -0.017 0.000 2.152 319 R HA -0.014 4.326 4.340 -0.000 0.000 0.232 319 R C 1.260 177.548 176.300 -0.020 0.000 1.117 319 R CA 0.990 57.083 56.100 -0.012 0.000 0.981 319 R CB -0.360 29.939 30.300 -0.003 0.000 0.870 319 R HN 0.550 nan 8.270 nan 0.000 0.451 320 G N -0.253 108.529 108.800 -0.029 0.000 3.141 320 G HA2 0.294 4.254 3.960 -0.000 0.000 0.218 320 G HA3 0.294 4.254 3.960 -0.000 0.000 0.218 320 G C 0.260 175.123 174.900 -0.061 0.000 1.170 320 G CA 0.274 45.353 45.100 -0.036 0.000 0.769 320 G HN 0.327 nan 8.290 nan 0.000 0.546 321 A N -0.317 122.457 122.820 -0.077 0.000 2.269 321 A HA 0.674 4.994 4.320 -0.000 0.000 0.319 321 A C 1.536 179.031 177.584 -0.148 0.000 1.110 321 A CA 0.058 52.022 52.037 -0.122 0.000 0.847 321 A CB 0.988 19.916 19.000 -0.120 0.000 1.161 321 A HN 0.082 nan 8.150 nan 0.000 0.497 322 S N -0.323 115.226 115.700 -0.251 0.000 2.382 322 S HA 0.009 4.479 4.470 -0.000 0.000 0.228 322 S C 0.633 175.122 174.600 -0.185 0.000 1.027 322 S CA 1.050 59.095 58.200 -0.259 0.000 0.991 322 S CB -0.237 62.629 63.200 -0.558 0.000 0.823 322 S HN 0.532 nan 8.310 nan 0.000 0.469 323 I N 0.777 121.217 120.570 -0.217 0.000 2.545 323 I HA 0.453 4.623 4.170 -0.000 0.000 0.292 323 I C -0.122 175.996 176.117 0.001 0.000 1.040 323 I CA -0.525 60.767 61.300 -0.013 0.000 1.068 323 I CB 1.883 39.922 38.000 0.064 0.000 1.251 323 I HN 0.047 nan 8.210 nan 0.000 0.424 324 R N 5.863 126.407 120.500 0.072 0.000 2.534 324 R HA 0.684 5.024 4.340 -0.000 0.000 0.301 324 R C -1.417 174.947 176.300 0.107 0.000 0.961 324 R CA -0.586 55.543 56.100 0.049 0.000 0.871 324 R CB 1.624 31.932 30.300 0.014 0.000 1.170 324 R HN 0.569 nan 8.270 nan 0.000 0.446 325 I N 6.718 127.321 120.570 0.055 0.000 2.304 325 I HA 0.300 4.470 4.170 -0.000 0.000 0.291 325 I C -1.987 174.118 176.117 -0.021 0.000 1.018 325 I CA -2.532 58.784 61.300 0.027 0.000 1.260 325 I CB 1.678 39.678 38.000 -0.000 0.000 1.390 325 I HN 0.429 nan 8.210 nan 0.000 0.475 326 P HA 0.010 nan 4.420 nan 0.000 0.265 326 P C 0.634 177.904 177.300 -0.051 0.000 1.187 326 P CA -0.060 63.005 63.100 -0.058 0.000 0.766 326 P CB 0.627 32.241 31.700 -0.143 0.000 0.820 327 R N 2.123 122.615 120.500 -0.014 0.000 2.094 327 R HA -0.192 4.148 4.340 -0.000 0.000 0.239 327 R C 1.930 178.219 176.300 -0.019 0.000 1.137 327 R CA 2.678 58.772 56.100 -0.010 0.000 0.943 327 R CB -0.975 29.328 30.300 0.005 0.000 0.850 327 R HN 0.633 nan 8.270 nan 0.000 0.433 328 T N -1.934 112.612 114.554 -0.013 0.000 3.035 328 T HA -0.007 4.343 4.350 -0.000 0.000 0.268 328 T C 1.868 176.546 174.700 -0.037 0.000 1.109 328 T CA 1.033 63.127 62.100 -0.010 0.000 1.119 328 T CB -0.065 68.813 68.868 0.017 0.000 0.900 328 T HN 0.062 nan 8.240 nan 0.000 0.503 329 V N 1.746 121.605 119.914 -0.092 0.000 2.307 329 V HA 0.044 4.164 4.120 -0.000 0.000 0.245 329 V C 3.095 179.146 176.094 -0.071 0.000 1.045 329 V CA 1.857 64.080 62.300 -0.129 0.000 1.024 329 V CB -1.395 30.261 31.823 -0.280 0.000 0.651 329 V HN 0.669 nan 8.190 nan 0.000 0.449 330 G N -0.691 108.074 108.800 -0.057 0.000 2.440 330 G HA2 -0.257 3.704 3.960 -0.000 0.000 0.218 330 G HA3 -0.257 3.704 3.960 -0.000 0.000 0.218 330 G C 1.450 176.336 174.900 -0.023 0.000 1.154 330 G CA 0.712 45.792 45.100 -0.034 0.000 0.767 330 G HN 0.484 nan 8.290 nan 0.000 0.552 331 Q N 0.665 120.454 119.800 -0.018 0.000 2.002 331 Q HA -0.124 4.216 4.340 -0.000 0.000 0.204 331 Q C 2.186 178.181 176.000 -0.007 0.000 0.988 331 Q CA 1.611 57.408 55.803 -0.009 0.000 0.843 331 Q CB -0.486 28.250 28.738 -0.003 0.000 0.908 331 Q HN 0.646 nan 8.270 nan 0.000 0.420 332 E N 0.480 120.675 120.200 -0.007 0.000 2.489 332 E HA 0.028 4.378 4.350 -0.000 0.000 0.193 332 E C -0.200 176.398 176.600 -0.003 0.000 1.057 332 E CA -0.184 56.215 56.400 -0.001 0.000 0.866 332 E CB 0.145 29.848 29.700 0.005 0.000 0.916 332 E HN 0.244 nan 8.360 nan 0.000 0.500 333 K N 0.576 120.970 120.400 -0.010 0.000 3.130 333 K HA -0.254 4.066 4.320 -0.000 0.000 0.282 333 K C -0.438 176.163 176.600 0.002 0.000 1.145 333 K CA 1.155 57.438 56.287 -0.007 0.000 0.831 333 K CB -1.849 30.649 32.500 -0.003 0.000 1.226 333 K HN 0.285 nan 8.250 nan 0.000 0.478 334 K N -2.017 118.380 120.400 -0.005 0.000 2.556 334 K HA 0.729 5.049 4.320 -0.000 0.000 0.274 334 K C 0.271 176.864 176.600 -0.012 0.000 0.966 334 K CA -0.642 55.646 56.287 0.001 0.000 0.865 334 K CB 2.407 34.910 32.500 0.006 0.000 1.444 334 K HN 0.056 nan 8.250 nan 0.000 0.433 335 G N 0.247 109.049 108.800 0.003 0.000 1.930 335 G HA2 0.088 4.048 3.960 -0.000 0.000 0.054 335 G HA3 0.088 4.048 3.960 -0.000 0.000 0.054 335 G C -1.774 173.191 174.900 0.108 0.000 0.902 335 G CA 0.008 45.133 45.100 0.042 0.000 1.168 335 G HN 1.140 nan 8.290 nan 0.000 0.383 336 Y N -0.485 119.851 120.300 0.059 0.000 2.670 336 Y HA 0.823 5.373 4.550 -0.000 0.000 0.334 336 Y C -0.696 175.310 175.900 0.177 0.000 1.185 336 Y CA -1.803 56.328 58.100 0.052 0.000 1.053 336 Y CB 0.746 39.210 38.460 0.006 0.000 1.298 336 Y HN 1.226 nan 8.280 nan 0.000 0.459 337 F N -0.740 119.346 119.950 0.227 0.000 2.618 337 F HA 0.776 5.303 4.527 -0.000 0.000 0.332 337 F C -0.836 175.183 175.800 0.365 0.000 1.061 337 F CA -1.257 56.853 58.000 0.185 0.000 0.974 337 F CB 2.174 41.247 39.000 0.121 0.000 1.310 337 F HN 0.692 nan 8.300 nan 0.000 0.491 338 E N 1.430 121.834 120.200 0.340 0.000 2.155 338 E HA 0.129 4.479 4.350 -0.000 0.000 0.264 338 E C -1.717 175.005 176.600 0.203 0.000 0.886 338 E CA -0.741 55.779 56.400 0.201 0.000 0.752 338 E CB 1.047 30.852 29.700 0.175 0.000 1.133 338 E HN 0.679 nan 8.360 nan 0.000 0.414 339 D N 4.113 124.608 120.400 0.158 0.000 2.339 339 D HA 0.096 4.736 4.640 -0.000 0.000 0.241 339 D C 0.324 176.654 176.300 0.050 0.000 1.183 339 D CA -0.094 54.022 54.000 0.193 0.000 0.859 339 D CB 0.631 41.597 40.800 0.277 0.000 1.067 339 D HN 0.477 nan 8.370 nan 0.000 0.484 340 R N 2.870 123.350 120.500 -0.034 0.000 2.320 340 R HA 0.163 4.503 4.340 -0.000 0.000 0.211 340 R C 1.479 177.816 176.300 0.061 0.000 0.931 340 R CA 0.028 56.014 56.100 -0.190 0.000 1.071 340 R CB 0.612 30.689 30.300 -0.371 0.000 1.025 340 R HN 0.267 nan 8.270 nan 0.000 0.495 341 R N 0.634 121.227 120.500 0.155 0.000 2.127 341 R HA 0.061 4.401 4.340 -0.000 0.000 0.217 341 R C -1.708 174.734 176.300 0.237 0.000 1.074 341 R CA -0.014 56.242 56.100 0.261 0.000 0.991 341 R CB -0.881 29.675 30.300 0.426 0.000 0.895 341 R HN 0.119 nan 8.270 nan 0.000 0.450 342 P HA -0.018 nan 4.420 nan 0.000 0.268 342 P C -0.326 176.945 177.300 -0.049 0.000 1.204 342 P CA 0.329 63.305 63.100 -0.207 0.000 0.768 342 P CB 1.208 32.565 31.700 -0.573 0.000 0.842 343 S N 2.705 118.397 115.700 -0.014 0.000 2.579 343 S HA 0.265 4.735 4.470 -0.000 0.000 0.275 343 S C 1.660 176.212 174.600 -0.080 0.000 1.345 343 S CA 0.061 58.256 58.200 -0.008 0.000 1.031 343 S CB 0.051 63.265 63.200 0.024 0.000 0.892 343 S HN 0.451 nan 8.310 nan 0.000 0.529 344 A N 3.451 126.234 122.820 -0.062 0.000 2.084 344 A HA -0.147 4.173 4.320 -0.000 0.000 0.221 344 A C 1.623 179.112 177.584 -0.159 0.000 1.161 344 A CA 1.893 53.867 52.037 -0.105 0.000 0.653 344 A CB -0.774 18.226 19.000 -0.000 0.000 0.802 344 A HN 0.970 nan 8.150 nan 0.000 0.457 345 N N -0.165 118.493 118.700 -0.070 0.000 2.238 345 N HA 0.054 4.794 4.740 -0.000 0.000 0.222 345 N C 0.389 175.840 175.510 -0.099 0.000 1.133 345 N CA 0.327 53.343 53.050 -0.056 0.000 0.854 345 N CB -1.651 36.891 38.487 0.091 0.000 1.041 345 N HN 0.547 nan 8.380 nan 0.000 0.510 346 C N -0.553 118.650 119.300 -0.161 0.000 2.705 346 C HA 0.388 4.848 4.460 -0.000 0.000 0.382 346 C C 0.583 175.447 174.990 -0.210 0.000 1.322 346 C CA -1.218 57.719 59.018 -0.135 0.000 2.290 346 C CB 0.212 27.847 27.740 -0.176 0.000 2.650 346 C HN 0.363 nan 8.230 nan 0.000 0.695 347 D N 2.495 122.855 120.400 -0.066 0.000 2.313 347 D HA 0.296 4.936 4.640 -0.000 0.000 0.239 347 D C -1.069 175.137 176.300 -0.156 0.000 1.142 347 D CA -2.097 51.903 54.000 0.000 0.000 0.847 347 D CB 1.441 42.430 40.800 0.316 0.000 1.082 347 D HN 0.429 nan 8.370 nan 0.000 0.480 348 P HA -0.135 nan 4.420 nan 0.000 0.218 348 P C 1.599 178.750 177.300 -0.248 0.000 1.149 348 P CA 0.891 63.727 63.100 -0.441 0.000 0.817 348 P CB 0.017 31.335 31.700 -0.638 0.000 0.785 349 F N 0.734 120.728 119.950 0.072 0.000 2.126 349 F HA -0.176 4.351 4.527 -0.000 0.000 0.299 349 F C 2.949 178.767 175.800 0.030 0.000 1.096 349 F CA 1.376 59.426 58.000 0.082 0.000 1.255 349 F CB -1.031 38.088 39.000 0.198 0.000 0.997 349 F HN 0.005 nan 8.300 nan 0.000 0.479 350 S N 0.015 115.851 115.700 0.227 0.000 2.383 350 S HA -0.128 4.342 4.470 -0.000 0.000 0.227 350 S C 2.034 176.688 174.600 0.089 0.000 1.026 350 S CA 1.227 59.511 58.200 0.140 0.000 0.981 350 S CB -0.487 62.789 63.200 0.126 0.000 0.818 350 S HN 0.106 nan 8.310 nan 0.000 0.472 351 V N 1.936 121.854 119.914 0.007 0.000 2.323 351 V HA -0.112 4.008 4.120 -0.000 0.000 0.244 351 V C 2.946 179.002 176.094 -0.063 0.000 1.041 351 V CA 2.113 64.392 62.300 -0.034 0.000 1.025 351 V CB -1.418 30.224 31.823 -0.302 0.000 0.656 351 V HN 0.825 nan 8.190 nan 0.000 0.451 352 T N -1.606 112.800 114.554 -0.247 0.000 2.777 352 T HA -0.255 4.095 4.350 -0.000 0.000 0.266 352 T C 1.754 176.384 174.700 -0.116 0.000 1.040 352 T CA 1.721 63.528 62.100 -0.488 0.000 1.141 352 T CB -0.366 67.941 68.868 -0.936 0.000 0.868 352 T HN 0.573 nan 8.240 nan 0.000 0.444 353 E N 1.700 121.908 120.200 0.012 0.000 2.038 353 E HA -0.153 4.197 4.350 -0.000 0.000 0.195 353 E C 2.541 179.224 176.600 0.137 0.000 1.000 353 E CA 1.177 57.635 56.400 0.096 0.000 0.803 353 E CB -0.513 29.255 29.700 0.115 0.000 0.750 353 E HN 0.603 nan 8.360 nan 0.000 0.448 354 A N 1.071 123.974 122.820 0.138 0.000 1.948 354 A HA -0.198 4.122 4.320 -0.000 0.000 0.220 354 A C 2.239 179.985 177.584 0.271 0.000 1.177 354 A CA 1.386 53.513 52.037 0.149 0.000 0.636 354 A CB -0.732 18.235 19.000 -0.055 0.000 0.815 354 A HN 0.338 nan 8.150 nan 0.000 0.449 355 L N -0.515 120.887 121.223 0.297 0.000 2.017 355 L HA -0.189 4.151 4.340 -0.000 0.000 0.208 355 L C 2.480 179.480 176.870 0.218 0.000 1.073 355 L CA 0.874 55.895 54.840 0.303 0.000 0.745 355 L CB -0.486 41.585 42.059 0.021 0.000 0.894 355 L HN 0.321 nan 8.230 nan 0.000 0.432 356 I N -0.036 120.631 120.570 0.161 0.000 2.099 356 I HA -0.299 3.871 4.170 -0.000 0.000 0.239 356 I C 2.695 178.944 176.117 0.221 0.000 1.066 356 I CA 1.555 62.983 61.300 0.214 0.000 1.324 356 I CB -1.256 36.863 38.000 0.199 0.000 1.037 356 I HN 0.275 nan 8.210 nan 0.000 0.401 357 R N -0.048 120.574 120.500 0.203 0.000 2.113 357 R HA -0.199 4.141 4.340 -0.000 0.000 0.244 357 R C 2.271 178.693 176.300 0.203 0.000 1.142 357 R CA 2.345 58.565 56.100 0.199 0.000 0.953 357 R CB -0.667 29.752 30.300 0.199 0.000 0.860 357 R HN 0.393 nan 8.270 nan 0.000 0.438 358 T N -0.526 114.179 114.554 0.252 0.000 2.851 358 T HA -0.070 4.280 4.350 -0.000 0.000 0.262 358 T C 1.898 176.738 174.700 0.233 0.000 1.043 358 T CA 1.042 63.290 62.100 0.247 0.000 1.140 358 T CB -0.024 69.090 68.868 0.409 0.000 0.872 358 T HN 0.365 nan 8.240 nan 0.000 0.446 359 C N 0.192 119.673 119.300 0.301 0.000 2.533 359 C HA 0.350 4.810 4.460 -0.000 0.000 0.272 359 C C 2.128 177.280 174.990 0.270 0.000 1.371 359 C CA -0.006 59.204 59.018 0.321 0.000 1.758 359 C CB -0.662 27.399 27.740 0.534 0.000 1.972 359 C HN 0.364 nan 8.230 nan 0.000 0.522 360 L N -0.931 120.442 121.223 0.250 0.000 2.653 360 L HA 0.343 4.683 4.340 -0.000 0.000 0.230 360 L C 1.433 178.385 176.870 0.138 0.000 1.055 360 L CA 1.257 56.214 54.840 0.195 0.000 0.880 360 L CB -0.237 41.953 42.059 0.219 0.000 1.195 360 L HN 0.148 nan 8.230 nan 0.000 0.492 361 L N -0.461 120.847 121.223 0.142 0.000 2.741 361 L HA 0.229 4.569 4.340 -0.000 0.000 0.237 361 L C 0.011 176.951 176.870 0.116 0.000 1.178 361 L CA -0.143 54.771 54.840 0.123 0.000 0.973 361 L CB -0.695 41.451 42.059 0.145 0.000 1.255 361 L HN 0.306 nan 8.230 nan 0.000 0.498 362 N N 1.060 119.828 118.700 0.114 0.000 2.696 362 N HA -0.223 4.517 4.740 -0.000 0.000 0.254 362 N C -0.220 175.348 175.510 0.097 0.000 0.988 362 N CA 0.482 53.586 53.050 0.091 0.000 0.775 362 N CB -0.863 37.658 38.487 0.057 0.000 0.933 362 N HN 0.565 nan 8.380 nan 0.000 0.539 363 E N 0.157 120.446 120.200 0.148 0.000 2.390 363 E HA 0.280 4.630 4.350 -0.000 0.000 0.261 363 E C 0.703 177.390 176.600 0.145 0.000 1.076 363 E CA 0.373 56.922 56.400 0.248 0.000 0.905 363 E CB 0.758 30.659 29.700 0.336 0.000 0.984 363 E HN 0.369 nan 8.360 nan 0.000 0.427 364 T N -1.668 113.000 114.554 0.191 0.000 2.716 364 T HA 0.758 5.108 4.350 -0.000 0.000 0.286 364 T C 0.290 174.960 174.700 -0.050 0.000 1.052 364 T CA -0.446 61.671 62.100 0.029 0.000 1.024 364 T CB 1.776 70.669 68.868 0.042 0.000 1.349 364 T HN 0.831 nan 8.240 nan 0.000 0.525 365 G N 0.083 108.829 108.800 -0.089 0.000 2.566 365 G HA2 0.036 3.996 3.960 -0.000 0.000 0.599 365 G HA3 0.036 3.996 3.960 -0.000 0.000 0.599 365 G C -0.805 174.020 174.900 -0.126 0.000 1.292 365 G CA 0.001 45.025 45.100 -0.128 0.000 0.922 365 G HN 0.738 nan 8.290 nan 0.000 0.514 366 D N 0.673 121.026 120.400 -0.078 0.000 2.395 366 D HA 0.310 4.950 4.640 -0.000 0.000 0.213 366 D C 0.653 177.012 176.300 0.097 0.000 1.110 366 D CA 0.784 54.809 54.000 0.042 0.000 0.835 366 D CB 0.954 41.776 40.800 0.036 0.000 0.965 366 D HN 0.523 nan 8.370 nan 0.000 0.505 367 E N 0.610 120.793 120.200 -0.028 0.000 2.343 367 E HA 0.271 4.621 4.350 -0.000 0.000 0.278 367 E C -2.570 173.983 176.600 -0.079 0.000 0.910 367 E CA -1.920 54.495 56.400 0.025 0.000 0.757 367 E CB 2.568 32.247 29.700 -0.035 0.000 1.218 367 E HN -0.205 nan 8.360 nan 0.000 0.435 368 P HA 0.049 nan 4.420 nan 0.000 0.267 368 P C -0.676 176.649 177.300 0.042 0.000 1.209 368 P CA 0.143 63.308 63.100 0.109 0.000 0.763 368 P CB 0.104 31.934 31.700 0.217 0.000 0.816 369 F N 1.778 121.773 119.950 0.075 0.000 2.563 369 F HA 0.031 4.558 4.527 0.000 0.000 0.363 369 F C 1.674 177.482 175.800 0.013 0.000 1.123 369 F CA 0.797 58.773 58.000 -0.040 0.000 1.307 369 F CB 0.268 39.148 39.000 -0.201 0.000 1.115 369 F HN 0.304 nan 8.300 nan 0.000 0.592 370 Q N 1.878 121.758 119.800 0.133 0.000 2.205 370 Q HA 0.474 4.814 4.340 -0.000 0.000 0.249 370 Q C -1.123 174.872 176.000 -0.009 0.000 0.948 370 Q CA -0.459 55.440 55.803 0.159 0.000 0.895 370 Q CB 1.691 30.499 28.738 0.115 0.000 1.249 370 Q HN 0.600 nan 8.270 nan 0.000 0.458 371 Y N -0.942 119.413 120.300 0.090 0.000 3.320 371 Y HA 0.458 5.008 4.550 -0.000 0.000 0.276 371 Y C -0.295 175.630 175.900 0.041 0.000 2.015 371 Y CA -0.948 57.187 58.100 0.059 0.000 0.982 371 Y CB 0.806 39.296 38.460 0.049 0.000 1.555 371 Y HN 0.287 nan 8.280 nan 0.000 0.545 372 K N 0.000 120.555 120.400 0.258 0.000 2.780 372 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 372 K CA 0.000 56.366 56.287 0.131 0.000 0.838 372 K CB 0.000 32.557 32.500 0.095 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543