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_C 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 0.000 174.756 174.700 0.094 0.000 1.109 3 T CA 0.000 62.200 62.100 0.166 0.000 1.349 3 T CB 0.000 68.953 68.868 0.142 0.000 0.612 4 S N 1.782 117.450 115.700 -0.053 0.000 2.568 4 S HA 0.603 5.073 4.470 0.000 0.000 0.282 4 S C 1.841 176.375 174.600 -0.109 0.000 1.338 4 S CA 0.107 58.264 58.200 -0.072 0.000 1.045 4 S CB 1.060 64.199 63.200 -0.102 0.000 0.873 4 S HN 0.820 nan 8.310 nan 0.000 0.516 5 A N 3.735 126.568 122.820 0.020 0.000 1.940 5 A HA -0.021 4.299 4.320 0.000 0.000 0.219 5 A C 2.386 179.978 177.584 0.013 0.000 1.176 5 A CA 1.951 54.054 52.037 0.110 0.000 0.631 5 A CB -1.368 17.674 19.000 0.070 0.000 0.814 5 A HN 0.960 nan 8.150 nan 0.000 0.446 6 S N 0.530 116.191 115.700 -0.064 0.000 2.406 6 S HA -0.126 4.344 4.470 0.000 0.000 0.228 6 S C 2.182 176.700 174.600 -0.136 0.000 1.020 6 S CA 1.344 59.494 58.200 -0.083 0.000 0.965 6 S CB -0.428 62.715 63.200 -0.094 0.000 0.798 6 S HN 0.906 nan 8.310 nan 0.000 0.488 7 S N 1.822 117.382 115.700 -0.232 0.000 2.442 7 S HA -0.152 4.318 4.470 0.000 0.000 0.236 7 S C 1.329 175.750 174.600 -0.299 0.000 1.007 7 S CA 0.873 58.898 58.200 -0.291 0.000 0.965 7 S CB -0.670 62.331 63.200 -0.331 0.000 0.773 7 S HN 0.620 nan 8.310 nan 0.000 0.504 8 H N 0.803 119.864 119.070 -0.015 0.000 2.539 8 H HA 0.387 4.943 4.556 0.000 0.000 0.267 8 H C 0.649 175.969 175.328 -0.013 0.000 0.982 8 H CA -0.107 55.938 56.048 -0.006 0.000 1.146 8 H CB -0.243 29.519 29.762 -0.000 0.000 1.382 8 H HN 0.399 nan 8.280 nan 0.000 0.577 9 L N 1.587 122.834 121.223 0.040 0.000 2.473 9 L HA -0.019 4.321 4.340 0.000 0.000 0.268 9 L C 1.343 178.220 176.870 0.013 0.000 1.215 9 L CA -0.135 54.718 54.840 0.021 0.000 0.823 9 L CB 0.349 42.401 42.059 -0.011 0.000 1.099 9 L HN 0.125 nan 8.230 nan 0.000 0.483 10 N N 1.955 120.665 118.700 0.018 0.000 2.416 10 N HA -0.048 4.692 4.740 0.000 0.000 0.271 10 N C 0.519 176.033 175.510 0.007 0.000 1.245 10 N CA -0.015 53.045 53.050 0.018 0.000 0.940 10 N CB 0.810 39.312 38.487 0.025 0.000 1.175 10 N HN 0.433 nan 8.380 nan 0.000 0.483 11 K N 2.879 123.273 120.400 -0.010 0.000 2.217 11 K HA -0.015 4.305 4.320 0.000 0.000 0.202 11 K C 1.732 178.328 176.600 -0.008 0.000 1.051 11 K CA 0.643 56.913 56.287 -0.027 0.000 0.952 11 K CB -0.565 31.897 32.500 -0.063 0.000 0.736 11 K HN 0.652 nan 8.250 nan 0.000 0.453 12 G N 1.289 110.090 108.800 0.001 0.000 2.450 12 G HA2 -0.211 3.749 3.960 0.000 0.000 0.220 12 G HA3 -0.211 3.749 3.960 0.000 0.000 0.220 12 G C 1.656 176.570 174.900 0.023 0.000 1.130 12 G CA 0.412 45.515 45.100 0.005 0.000 0.760 12 G HN 0.226 nan 8.290 nan 0.000 0.557 13 I N -0.030 120.569 120.570 0.047 0.000 2.202 13 I HA -0.107 4.063 4.170 0.000 0.000 0.242 13 I C 2.756 178.992 176.117 0.198 0.000 1.091 13 I CA 1.126 62.489 61.300 0.104 0.000 1.368 13 I CB -0.159 37.914 38.000 0.121 0.000 1.058 13 I HN 0.122 nan 8.210 nan 0.000 0.410 14 K N 0.530 121.010 120.400 0.133 0.000 2.044 14 K HA -0.311 4.009 4.320 0.000 0.000 0.210 14 K C 2.223 178.900 176.600 0.129 0.000 1.049 14 K CA 1.855 58.221 56.287 0.130 0.000 0.927 14 K CB -0.122 32.393 32.500 0.026 0.000 0.713 14 K HN 0.092 nan 8.250 nan 0.000 0.443 15 Q N 0.882 120.716 119.800 0.058 0.000 2.112 15 Q HA -0.141 4.199 4.340 0.000 0.000 0.206 15 Q C 1.977 177.992 176.000 0.025 0.000 0.987 15 Q CA 1.700 57.520 55.803 0.028 0.000 0.858 15 Q CB -0.546 28.192 28.738 -0.001 0.000 0.905 15 Q HN 0.210 nan 8.270 nan 0.000 0.420 16 V N -0.114 119.801 119.914 0.002 0.000 2.282 16 V HA -0.301 3.819 4.120 0.000 0.000 0.249 16 V C 1.892 177.917 176.094 -0.114 0.000 1.057 16 V CA 2.167 64.410 62.300 -0.094 0.000 1.032 16 V CB -0.676 31.028 31.823 -0.200 0.000 0.645 16 V HN 0.413 nan 8.190 nan 0.000 0.447 17 Y N -1.882 118.414 120.300 -0.008 0.000 2.263 17 Y HA -0.124 4.426 4.550 0.000 0.000 0.292 17 Y C 2.479 178.378 175.900 -0.001 0.000 1.130 17 Y CA 1.029 59.127 58.100 -0.004 0.000 1.179 17 Y CB -0.308 38.150 38.460 -0.004 0.000 0.998 17 Y HN 0.142 nan 8.280 nan 0.000 0.532 18 M N -0.431 119.261 119.600 0.153 0.000 2.549 18 M HA -0.087 4.393 4.480 0.000 0.000 0.260 18 M C 1.546 177.876 176.300 0.049 0.000 1.076 18 M CA 1.160 56.512 55.300 0.087 0.000 1.090 18 M CB -1.218 31.416 32.600 0.057 0.000 1.418 18 M HN 0.274 nan 8.290 nan 0.000 0.486 19 S N -0.949 114.770 115.700 0.031 0.000 2.575 19 S HA 0.329 4.799 4.470 0.000 0.000 0.237 19 S C 0.398 175.002 174.600 0.007 0.000 0.975 19 S CA -0.514 57.693 58.200 0.011 0.000 0.960 19 S CB -0.415 62.782 63.200 -0.006 0.000 0.822 19 S HN 0.320 nan 8.310 nan 0.000 0.472 20 L N 2.605 123.840 121.223 0.021 0.000 2.367 20 L HA 0.363 4.703 4.340 0.000 0.000 0.275 20 L C -2.241 174.646 176.870 0.028 0.000 1.129 20 L CA -1.921 52.931 54.840 0.020 0.000 0.839 20 L CB -0.037 42.047 42.059 0.042 0.000 1.133 20 L HN 0.058 nan 8.230 nan 0.000 0.453 21 P HA -0.019 nan 4.420 nan 0.000 0.267 21 P C 0.010 177.327 177.300 0.029 0.000 1.205 21 P CA -0.192 62.922 63.100 0.022 0.000 0.765 21 P CB 0.548 32.257 31.700 0.016 0.000 0.828 22 Q N 2.721 122.540 119.800 0.033 0.000 2.354 22 Q HA 0.171 4.511 4.340 0.000 0.000 0.203 22 Q C 0.801 176.819 176.000 0.031 0.000 0.933 22 Q CA 0.660 56.486 55.803 0.037 0.000 0.901 22 Q CB -0.071 28.694 28.738 0.044 0.000 1.007 22 Q HN 0.539 nan 8.270 nan 0.000 0.495 23 G N 1.082 109.898 108.800 0.026 0.000 2.548 23 G HA2 -0.289 3.671 3.960 0.000 0.000 0.208 23 G HA3 -0.289 3.671 3.960 0.000 0.000 0.208 23 G C -0.257 174.655 174.900 0.021 0.000 1.308 23 G CA -0.020 45.093 45.100 0.022 0.000 0.924 23 G HN 0.286 nan 8.290 nan 0.000 0.540 24 E N 0.495 120.705 120.200 0.017 0.000 2.216 24 E HA 0.039 4.389 4.350 0.000 0.000 0.192 24 E C 1.121 177.731 176.600 0.017 0.000 0.988 24 E CA 0.707 57.116 56.400 0.015 0.000 0.834 24 E CB -0.004 29.702 29.700 0.010 0.000 0.772 24 E HN 0.347 nan 8.360 nan 0.000 0.479 25 K N 1.068 121.479 120.400 0.018 0.000 2.336 25 K HA 0.201 4.521 4.320 0.000 0.000 0.262 25 K C -0.191 176.426 176.600 0.028 0.000 0.992 25 K CA 0.054 56.353 56.287 0.019 0.000 0.927 25 K CB 1.277 33.788 32.500 0.019 0.000 0.956 25 K HN -0.136 nan 8.250 nan 0.000 0.495 26 V N 1.775 121.707 119.914 0.030 0.000 2.841 26 V HA 0.176 4.296 4.120 0.000 0.000 0.310 26 V C -0.621 175.506 176.094 0.055 0.000 1.090 26 V CA -0.935 61.391 62.300 0.043 0.000 0.930 26 V CB 2.135 33.981 31.823 0.038 0.000 1.014 26 V HN 0.628 nan 8.190 nan 0.000 0.425 27 Q N 2.403 122.250 119.800 0.077 0.000 2.257 27 Q HA 0.782 5.122 4.340 0.000 0.000 0.255 27 Q C -0.407 175.672 176.000 0.132 0.000 0.920 27 Q CA -0.494 55.370 55.803 0.103 0.000 0.927 27 Q CB 2.271 31.077 28.738 0.114 0.000 1.229 27 Q HN 0.892 nan 8.270 nan 0.000 0.433 28 A N 3.224 126.147 122.820 0.170 0.000 2.319 28 A HA 0.549 4.869 4.320 0.000 0.000 0.310 28 A C -0.902 176.905 177.584 0.371 0.000 1.152 28 A CA -0.648 51.531 52.037 0.237 0.000 0.783 28 A CB 0.848 20.004 19.000 0.260 0.000 1.184 28 A HN 0.840 nan 8.150 nan 0.000 0.474 29 M N 3.478 123.270 119.600 0.319 0.000 2.063 29 M HA 0.511 4.991 4.480 0.000 0.000 0.348 29 M C -1.746 174.773 176.300 0.365 0.000 1.180 29 M CA -0.339 55.176 55.300 0.360 0.000 1.059 29 M CB 0.227 32.989 32.600 0.271 0.000 1.544 29 M HN 0.639 nan 8.290 nan 0.000 0.447 30 Y N 5.363 125.842 120.300 0.299 0.000 2.304 30 Y HA 0.490 5.040 4.550 0.000 0.000 0.328 30 Y C -0.234 175.822 175.900 0.260 0.000 1.123 30 Y CA -0.316 57.972 58.100 0.313 0.000 1.218 30 Y CB 0.744 39.470 38.460 0.443 0.000 1.207 30 Y HN 0.557 nan 8.280 nan 0.000 0.495 31 I N 3.836 124.581 120.570 0.292 0.000 2.509 31 I HA 0.426 4.596 4.170 0.000 0.000 0.293 31 I C -0.933 175.416 176.117 0.387 0.000 1.020 31 I CA -0.637 60.712 61.300 0.083 0.000 1.088 31 I CB 1.353 39.205 38.000 -0.246 0.000 1.267 31 I HN 0.757 nan 8.210 nan 0.000 0.430 32 W N 5.458 126.727 121.300 -0.053 0.000 3.018 32 W HA 0.771 5.431 4.660 0.000 0.000 0.352 32 W C -2.095 174.357 176.519 -0.111 0.000 1.230 32 W CA -1.050 56.241 57.345 -0.090 0.000 1.162 32 W CB 0.405 29.755 29.460 -0.184 0.000 1.483 32 W HN 0.071 nan 8.180 nan 0.000 0.584 33 I N 2.864 123.467 120.570 0.054 0.000 2.353 33 I HA 0.102 4.272 4.170 0.000 0.000 0.293 33 I C 0.447 176.585 176.117 0.036 0.000 0.992 33 I CA -0.524 60.698 61.300 -0.129 0.000 1.268 33 I CB 0.505 38.322 38.000 -0.307 0.000 1.387 33 I HN 0.357 nan 8.210 nan 0.000 0.478 34 D N 4.250 124.633 120.400 -0.029 0.000 2.370 34 D HA -0.044 4.596 4.640 0.000 0.000 0.235 34 D C 1.332 177.734 176.300 0.170 0.000 1.228 34 D CA 0.516 54.566 54.000 0.084 0.000 0.884 34 D CB 1.094 41.959 40.800 0.109 0.000 1.201 34 D HN 0.768 nan 8.370 nan 0.000 0.456 35 G N 0.076 109.026 108.800 0.250 0.000 2.535 35 G HA2 -0.208 3.752 3.960 0.000 0.000 0.218 35 G HA3 -0.208 3.752 3.960 0.000 0.000 0.218 35 G C 1.319 176.329 174.900 0.183 0.000 1.122 35 G CA 1.359 46.604 45.100 0.241 0.000 0.769 35 G HN 0.580 nan 8.290 nan 0.000 0.549 36 T N -2.858 111.804 114.554 0.180 0.000 3.088 36 T HA 0.323 4.673 4.350 0.000 0.000 0.259 36 T C 2.091 176.859 174.700 0.114 0.000 1.122 36 T CA 0.940 63.095 62.100 0.092 0.000 1.095 36 T CB 0.019 68.931 68.868 0.074 0.000 0.930 36 T HN 1.156 nan 8.240 nan 0.000 0.508 37 G N 1.294 110.177 108.800 0.138 0.000 2.175 37 G HA2 -0.302 3.658 3.960 0.000 0.000 0.265 37 G HA3 -0.302 3.658 3.960 0.000 0.000 0.265 37 G C 0.619 175.688 174.900 0.281 0.000 0.979 37 G CA 0.733 45.938 45.100 0.175 0.000 0.663 37 G HN 0.603 nan 8.290 nan 0.000 0.533 38 E N -0.874 119.480 120.200 0.257 0.000 2.399 38 E HA 0.250 4.600 4.350 0.000 0.000 0.206 38 E C 1.608 178.427 176.600 0.365 0.000 0.812 38 E CA 0.196 56.808 56.400 0.352 0.000 1.138 38 E CB 0.523 30.365 29.700 0.236 0.000 1.140 38 E HN 0.427 nan 8.360 nan 0.000 0.536 39 G N 1.334 110.259 108.800 0.208 0.000 2.448 39 G HA2 0.537 4.497 3.960 0.000 0.000 0.285 39 G HA3 0.537 4.497 3.960 0.000 0.000 0.285 39 G C -0.573 174.365 174.900 0.063 0.000 1.176 39 G CA -0.419 44.761 45.100 0.134 0.000 0.852 39 G HN -0.080 nan 8.290 nan 0.000 0.530 40 L N 0.984 122.234 121.223 0.044 0.000 2.334 40 L HA 0.663 5.003 4.340 0.000 0.000 0.273 40 L C 0.191 176.894 176.870 -0.279 0.000 1.013 40 L CA -1.092 53.720 54.840 -0.048 0.000 0.816 40 L CB 1.875 44.089 42.059 0.259 0.000 1.278 40 L HN 0.355 nan 8.230 nan 0.000 0.431 41 R N 0.943 121.020 120.500 -0.705 0.000 2.912 41 R HA 0.836 5.176 4.340 0.000 0.000 0.262 41 R C -1.044 174.605 176.300 -1.085 0.000 1.057 41 R CA -0.596 54.874 56.100 -1.050 0.000 0.981 41 R CB 1.939 31.176 30.300 -1.772 0.000 1.201 41 R HN 0.914 nan 8.270 nan 0.000 0.484 42 C N -1.470 117.362 119.300 -0.780 0.000 3.292 42 C HA 0.767 5.227 4.460 0.000 0.000 0.338 42 C C -1.321 173.656 174.990 -0.021 0.000 1.323 42 C CA -1.028 57.805 59.018 -0.308 0.000 1.232 42 C CB 2.091 29.803 27.740 -0.047 0.000 1.517 42 C HN 0.961 nan 8.230 nan 0.000 0.470 43 K N 0.155 120.677 120.400 0.204 0.000 2.571 43 K HA 0.837 5.157 4.320 0.000 0.000 0.289 43 K C -1.421 175.404 176.600 0.375 0.000 1.028 43 K CA -0.312 56.090 56.287 0.192 0.000 0.895 43 K CB 1.681 34.200 32.500 0.032 0.000 1.534 43 K HN 0.722 nan 8.250 nan 0.000 0.421 44 T N 1.155 115.948 114.554 0.398 0.000 2.886 44 T HA 0.473 4.823 4.350 0.000 0.000 0.292 44 T C -1.171 173.764 174.700 0.392 0.000 1.012 44 T CA -0.929 61.413 62.100 0.403 0.000 0.982 44 T CB 1.143 70.161 68.868 0.250 0.000 1.018 44 T HN 0.647 nan 8.240 nan 0.000 0.451 45 R N 0.758 121.376 120.500 0.195 0.000 2.803 45 R HA 0.761 5.101 4.340 0.000 0.000 0.276 45 R C -0.922 175.362 176.300 -0.026 0.000 0.978 45 R CA -0.865 55.185 56.100 -0.083 0.000 0.939 45 R CB 0.766 30.662 30.300 -0.674 0.000 1.179 45 R HN 0.419 nan 8.270 nan 0.000 0.472 46 T N 2.840 117.368 114.554 -0.043 0.000 2.897 46 T HA 0.353 4.703 4.350 0.000 0.000 0.294 46 T C 0.232 174.906 174.700 -0.043 0.000 1.004 46 T CA -0.416 61.675 62.100 -0.016 0.000 1.106 46 T CB 0.583 69.446 68.868 -0.009 0.000 0.949 46 T HN 0.300 nan 8.240 nan 0.000 0.520 47 L N 1.543 122.758 121.223 -0.012 0.000 2.303 47 L HA 0.457 4.797 4.340 0.000 0.000 0.266 47 L C 0.831 177.696 176.870 -0.008 0.000 1.011 47 L CA -0.994 53.836 54.840 -0.017 0.000 0.818 47 L CB 1.484 43.546 42.059 0.004 0.000 1.326 47 L HN 0.555 nan 8.230 nan 0.000 0.435 48 D N -0.091 120.302 120.400 -0.012 0.000 2.323 48 D HA 0.017 4.657 4.640 0.000 0.000 0.209 48 D C 0.259 176.559 176.300 0.000 0.000 0.973 48 D CA 0.727 54.723 54.000 -0.007 0.000 0.874 48 D CB 0.569 41.363 40.800 -0.011 0.000 0.930 48 D HN 0.581 nan 8.370 nan 0.000 0.521 49 S N -1.115 114.587 115.700 0.003 0.000 2.615 49 S HA 0.149 4.619 4.470 0.000 0.000 0.268 49 S C -0.816 173.789 174.600 0.009 0.000 1.146 49 S CA -1.078 57.126 58.200 0.006 0.000 0.818 49 S CB 2.173 65.375 63.200 0.003 0.000 1.111 49 S HN -0.025 nan 8.310 nan 0.000 0.465 50 E N 2.520 122.726 120.200 0.010 0.000 2.406 50 E HA 0.220 4.570 4.350 0.000 0.000 0.258 50 E C -1.938 174.664 176.600 0.004 0.000 1.043 50 E CA -1.389 55.017 56.400 0.011 0.000 0.929 50 E CB 0.205 29.912 29.700 0.010 0.000 0.969 50 E HN 0.387 nan 8.360 nan 0.000 0.462 51 P HA 0.006 nan 4.420 nan 0.000 0.271 51 P C -0.296 176.996 177.300 -0.013 0.000 1.216 51 P CA -0.142 62.955 63.100 -0.004 0.000 0.776 51 P CB 1.194 32.891 31.700 -0.004 0.000 0.881 52 K N 1.223 121.613 120.400 -0.016 0.000 2.379 52 K HA 0.283 4.603 4.320 0.000 0.000 0.194 52 K C 0.611 177.193 176.600 -0.030 0.000 1.031 52 K CA 0.332 56.606 56.287 -0.021 0.000 1.037 52 K CB -0.067 32.424 32.500 -0.016 0.000 0.824 52 K HN 0.773 nan 8.250 nan 0.000 0.516 53 G N -1.924 106.857 108.800 -0.032 0.000 2.547 53 G HA2 0.120 4.080 3.960 0.000 0.000 0.291 53 G HA3 0.120 4.080 3.960 0.000 0.000 0.291 53 G C -0.146 174.729 174.900 -0.042 0.000 1.471 53 G CA -0.288 44.786 45.100 -0.043 0.000 0.798 53 G HN -0.134 nan 8.290 nan 0.000 0.504 54 V N 0.295 120.176 119.914 -0.055 0.000 2.439 54 V HA -0.200 3.920 4.120 0.000 0.000 0.253 54 V C 2.461 178.541 176.094 -0.023 0.000 1.074 54 V CA 3.370 65.640 62.300 -0.049 0.000 1.076 54 V CB -0.433 31.358 31.823 -0.053 0.000 0.664 54 V HN 0.809 nan 8.190 nan 0.000 0.461 55 E N 0.295 120.486 120.200 -0.015 0.000 2.204 55 E HA -0.177 4.173 4.350 0.000 0.000 0.194 55 E C 1.914 178.514 176.600 -0.000 0.000 0.989 55 E CA 1.394 57.792 56.400 -0.004 0.000 0.824 55 E CB -0.371 29.327 29.700 -0.004 0.000 0.756 55 E HN 0.762 nan 8.360 nan 0.000 0.477 56 E N 0.327 120.525 120.200 -0.005 0.000 2.511 56 E HA 0.053 4.403 4.350 0.000 0.000 0.196 56 E C -0.227 176.379 176.600 0.010 0.000 1.066 56 E CA -0.027 56.373 56.400 -0.000 0.000 0.871 56 E CB 0.022 29.719 29.700 -0.005 0.000 0.863 56 E HN 0.255 nan 8.360 nan 0.000 0.520 57 L N 2.928 124.162 121.223 0.019 0.000 2.275 57 L HA 0.300 4.640 4.340 0.000 0.000 0.288 57 L C -1.953 174.973 176.870 0.094 0.000 1.046 57 L CA -2.300 52.571 54.840 0.052 0.000 0.805 57 L CB 0.557 42.628 42.059 0.020 0.000 1.193 57 L HN -0.138 nan 8.230 nan 0.000 0.426 58 P HA 0.047 nan 4.420 nan 0.000 0.268 58 P C -0.573 176.839 177.300 0.186 0.000 1.208 58 P CA -0.198 62.952 63.100 0.084 0.000 0.777 58 P CB 0.642 32.332 31.700 -0.017 0.000 0.875 59 E N 0.093 120.385 120.200 0.153 0.000 2.371 59 E HA 0.247 4.597 4.350 0.000 0.000 0.257 59 E C -0.618 176.143 176.600 0.269 0.000 1.134 59 E CA 0.055 56.597 56.400 0.236 0.000 0.919 59 E CB 0.549 30.352 29.700 0.173 0.000 1.025 59 E HN 0.444 nan 8.360 nan 0.000 0.438 60 W N 0.798 122.139 121.300 0.068 0.000 3.003 60 W HA 0.267 4.927 4.660 0.000 0.000 0.362 60 W C -1.403 175.070 176.519 -0.075 0.000 1.213 60 W CA -0.582 56.715 57.345 -0.080 0.000 1.157 60 W CB 0.999 30.243 29.460 -0.360 0.000 1.493 60 W HN 0.658 nan 8.180 nan 0.000 0.589 61 N N 0.921 119.570 118.700 -0.085 0.000 2.647 61 N HA 0.701 5.441 4.740 0.000 0.000 0.266 61 N C -1.413 173.754 175.510 -0.570 0.000 1.373 61 N CA -0.370 52.392 53.050 -0.480 0.000 0.807 61 N CB 2.892 41.039 38.487 -0.567 0.000 1.513 61 N HN 0.355 nan 8.380 nan 0.000 0.505 62 F N -2.327 117.227 119.950 -0.661 0.000 2.817 62 F HA 0.433 4.960 4.527 0.000 0.000 0.317 62 F C -1.602 173.988 175.800 -0.349 0.000 1.168 62 F CA -1.130 56.554 58.000 -0.526 0.000 0.911 62 F CB 0.825 39.470 39.000 -0.593 0.000 1.337 62 F HN 0.266 nan 8.300 nan 0.000 0.464 63 D N 0.975 121.371 120.400 -0.006 0.000 2.393 63 D HA 0.272 4.912 4.640 0.000 0.000 0.232 63 D C 1.171 177.499 176.300 0.047 0.000 1.192 63 D CA 0.335 54.285 54.000 -0.083 0.000 0.882 63 D CB 1.402 42.182 40.800 -0.034 0.000 1.038 63 D HN 0.884 nan 8.370 nan 0.000 0.499 64 G N 2.350 111.032 108.800 -0.196 0.000 2.509 64 G HA2 -0.225 3.735 3.960 0.000 0.000 0.218 64 G HA3 -0.225 3.735 3.960 0.000 0.000 0.218 64 G C 1.427 176.357 174.900 0.050 0.000 1.124 64 G CA 0.909 46.013 45.100 0.007 0.000 0.776 64 G HN 0.535 nan 8.290 nan 0.000 0.547 65 S N -0.094 115.601 115.700 -0.008 0.000 2.461 65 S HA 0.039 4.509 4.470 0.000 0.000 0.228 65 S C 2.078 176.649 174.600 -0.048 0.000 1.005 65 S CA 1.191 59.384 58.200 -0.012 0.000 0.942 65 S CB -0.024 63.161 63.200 -0.025 0.000 0.776 65 S HN 0.117 nan 8.310 nan 0.000 0.514 66 S N 1.504 117.176 115.700 -0.046 0.000 2.593 66 S HA 0.107 4.577 4.470 0.000 0.000 0.217 66 S C 1.195 175.648 174.600 -0.245 0.000 0.966 66 S CA 0.733 58.861 58.200 -0.120 0.000 0.914 66 S CB 0.141 63.308 63.200 -0.055 0.000 0.776 66 S HN 0.893 nan 8.310 nan 0.000 0.523 67 T N -1.679 112.776 114.554 -0.164 0.000 3.339 67 T HA 0.387 4.737 4.350 0.000 0.000 0.292 67 T C 0.240 174.878 174.700 -0.103 0.000 1.012 67 T CA -0.595 61.384 62.100 -0.202 0.000 0.937 67 T CB -1.068 67.883 68.868 0.139 0.000 1.164 67 T HN 0.204 nan 8.240 nan 0.000 0.509 68 F N 0.672 120.675 119.950 0.088 0.000 3.091 68 F HA -0.218 4.309 4.527 0.000 0.000 0.288 68 F C 1.055 176.904 175.800 0.082 0.000 0.907 68 F CA 0.306 58.347 58.000 0.068 0.000 1.028 68 F CB -2.334 36.697 39.000 0.052 0.000 1.022 68 F HN 0.391 nan 8.300 nan 0.000 0.665 69 Q N -0.638 119.284 119.800 0.203 0.000 2.140 69 Q HA 0.259 4.599 4.340 0.000 0.000 0.227 69 Q C 0.453 176.513 176.000 0.100 0.000 0.798 69 Q CA 0.539 56.442 55.803 0.166 0.000 0.987 69 Q CB 1.367 30.231 28.738 0.210 0.000 1.161 69 Q HN 0.456 nan 8.270 nan 0.000 0.480 70 S N -0.873 114.873 115.700 0.077 0.000 2.636 70 S HA 0.414 4.884 4.470 0.000 0.000 0.266 70 S C -1.656 172.963 174.600 0.032 0.000 1.147 70 S CA -0.972 57.255 58.200 0.046 0.000 0.815 70 S CB 1.288 64.496 63.200 0.013 0.000 1.119 70 S HN 0.043 nan 8.310 nan 0.000 0.470 71 E N 0.502 120.711 120.200 0.015 0.000 2.227 71 E HA 0.625 4.975 4.350 0.000 0.000 0.268 71 E C 1.447 178.029 176.600 -0.031 0.000 0.990 71 E CA -0.329 56.072 56.400 0.002 0.000 0.856 71 E CB 0.404 30.108 29.700 0.007 0.000 1.159 71 E HN 0.895 nan 8.360 nan 0.000 0.401 72 G N 1.403 110.186 108.800 -0.029 0.000 3.331 72 G HA2 -0.467 3.493 3.960 0.000 0.000 0.259 72 G HA3 -0.467 3.493 3.960 0.000 0.000 0.259 72 G C 1.483 176.339 174.900 -0.074 0.000 1.004 72 G CA 2.325 47.399 45.100 -0.044 0.000 0.753 72 G HN 0.598 nan 8.290 nan 0.000 1.125 73 S N 0.015 115.662 115.700 -0.089 0.000 2.368 73 S HA -0.040 4.430 4.470 0.000 0.000 0.224 73 S C 1.360 175.849 174.600 -0.184 0.000 1.029 73 S CA 1.297 59.427 58.200 -0.118 0.000 0.988 73 S CB -0.085 63.050 63.200 -0.108 0.000 0.838 73 S HN 0.430 nan 8.310 nan 0.000 0.462 74 N N 1.889 120.431 118.700 -0.265 0.000 3.025 74 N HA 0.269 5.009 4.740 0.000 0.000 0.315 74 N C 0.532 175.875 175.510 -0.278 0.000 1.511 74 N CA 0.389 53.174 53.050 -0.442 0.000 1.097 74 N CB 0.983 38.844 38.487 -1.044 0.000 1.395 74 N HN 0.615 nan 8.380 nan 0.000 0.511 75 S N -0.965 114.628 115.700 -0.179 0.000 2.446 75 S HA -0.079 4.391 4.470 0.000 0.000 0.225 75 S C 0.636 175.121 174.600 -0.192 0.000 1.016 75 S CA -0.082 58.036 58.200 -0.137 0.000 0.943 75 S CB -0.138 62.996 63.200 -0.109 0.000 0.786 75 S HN 0.419 nan 8.310 nan 0.000 0.508 76 D N 1.765 122.038 120.400 -0.211 0.000 2.443 76 D HA 0.208 4.848 4.640 0.000 0.000 0.239 76 D C 0.059 176.095 176.300 -0.441 0.000 1.136 76 D CA 0.347 54.136 54.000 -0.353 0.000 0.879 76 D CB 0.520 41.151 40.800 -0.282 0.000 1.195 76 D HN 0.264 nan 8.370 nan 0.000 0.443 77 M N 0.578 119.652 119.600 -0.877 0.000 2.667 77 M HA 0.359 4.839 4.480 0.000 0.000 0.286 77 M C -1.431 174.192 176.300 -1.127 0.000 1.270 77 M CA -0.942 53.849 55.300 -0.848 0.000 0.826 77 M CB 2.315 34.322 32.600 -0.989 0.000 1.743 77 M HN 0.344 nan 8.290 nan 0.000 0.460 78 Y N 0.857 120.983 120.300 -0.291 0.000 2.409 78 Y HA 0.634 5.184 4.550 0.000 0.000 0.343 78 Y C -0.743 175.165 175.900 0.013 0.000 0.973 78 Y CA -0.695 57.346 58.100 -0.098 0.000 1.064 78 Y CB 1.712 40.175 38.460 0.004 0.000 1.207 78 Y HN 0.439 nan 8.280 nan 0.000 0.452 79 L N 4.101 125.425 121.223 0.167 0.000 2.287 79 L HA 0.651 4.991 4.340 0.000 0.000 0.287 79 L C -1.001 176.043 176.870 0.289 0.000 1.022 79 L CA -0.938 54.004 54.840 0.170 0.000 0.814 79 L CB 1.255 43.380 42.059 0.110 0.000 1.217 79 L HN 0.328 nan 8.230 nan 0.000 0.420 80 V N 4.351 124.424 119.914 0.266 0.000 2.350 80 V HA 0.319 4.439 4.120 0.000 0.000 0.285 80 V C -2.158 174.022 176.094 0.143 0.000 1.014 80 V CA -2.015 60.426 62.300 0.235 0.000 0.831 80 V CB 1.382 33.369 31.823 0.273 0.000 1.000 80 V HN 0.567 nan 8.190 nan 0.000 0.433 81 P HA 0.028 nan 4.420 nan 0.000 0.261 81 P C 0.327 177.639 177.300 0.019 0.000 1.165 81 P CA 0.699 63.807 63.100 0.013 0.000 0.759 81 P CB 0.921 32.618 31.700 -0.005 0.000 0.772 82 A N 3.105 125.927 122.820 0.003 0.000 1.964 82 A HA 0.621 4.941 4.320 0.000 0.000 0.198 82 A C 0.582 178.220 177.584 0.090 0.000 1.599 82 A CA 0.932 52.992 52.037 0.037 0.000 0.968 82 A CB -0.006 18.987 19.000 -0.013 0.000 1.029 82 A HN 0.555 nan 8.150 nan 0.000 0.508 83 A N -0.349 122.562 122.820 0.151 0.000 2.435 83 A HA 0.768 5.088 4.320 0.000 0.000 0.304 83 A C -0.769 176.802 177.584 -0.022 0.000 1.064 83 A CA -0.291 51.801 52.037 0.092 0.000 0.727 83 A CB 1.056 20.238 19.000 0.304 0.000 1.284 83 A HN 0.450 nan 8.150 nan 0.000 0.415 84 M N 1.746 121.158 119.600 -0.314 0.000 2.456 84 M HA 0.810 5.290 4.480 0.000 0.000 0.324 84 M C -2.039 173.875 176.300 -0.643 0.000 1.124 84 M CA -0.421 54.715 55.300 -0.273 0.000 0.959 84 M CB 1.223 33.718 32.600 -0.175 0.000 1.692 84 M HN 0.668 nan 8.290 nan 0.000 0.444 85 F N 1.188 121.125 119.950 -0.022 0.000 2.629 85 F HA 0.570 5.097 4.527 0.000 0.000 0.316 85 F C -0.308 175.479 175.800 -0.021 0.000 1.081 85 F CA -0.913 57.063 58.000 -0.041 0.000 0.954 85 F CB 1.633 40.593 39.000 -0.066 0.000 1.337 85 F HN 0.454 nan 8.300 nan 0.000 0.474 86 R N 0.563 121.165 120.500 0.170 0.000 2.543 86 R HA 0.157 4.497 4.340 0.000 0.000 0.277 86 R C -0.838 175.573 176.300 0.186 0.000 1.074 86 R CA -0.469 55.698 56.100 0.112 0.000 1.076 86 R CB 0.281 30.553 30.300 -0.046 0.000 0.993 86 R HN 0.414 nan 8.270 nan 0.000 0.459 87 D N 3.616 124.131 120.400 0.192 0.000 2.336 87 D HA 0.073 4.713 4.640 0.000 0.000 0.249 87 D C -1.586 174.736 176.300 0.036 0.000 1.213 87 D CA -2.163 51.921 54.000 0.140 0.000 0.870 87 D CB 1.341 42.251 40.800 0.183 0.000 1.076 87 D HN 0.273 nan 8.370 nan 0.000 0.483 88 P HA 0.025 nan 4.420 nan 0.000 0.245 88 P C 1.019 177.971 177.300 -0.580 0.000 1.206 88 P CA 0.325 63.102 63.100 -0.538 0.000 0.781 88 P CB 0.012 31.326 31.700 -0.643 0.000 0.994 89 F N 0.138 120.069 119.950 -0.032 0.000 2.569 89 F HA 0.220 4.747 4.527 0.000 0.000 0.295 89 F C 2.379 178.160 175.800 -0.031 0.000 1.115 89 F CA 0.371 58.346 58.000 -0.042 0.000 1.450 89 F CB -0.120 38.880 39.000 -0.000 0.000 1.107 89 F HN -0.208 nan 8.300 nan 0.000 0.563 90 R N -0.320 120.255 120.500 0.124 0.000 2.469 90 R HA 0.208 4.548 4.340 0.000 0.000 0.250 90 R C -0.242 176.090 176.300 0.054 0.000 0.909 90 R CA -0.144 56.015 56.100 0.098 0.000 1.050 90 R CB 0.498 30.880 30.300 0.137 0.000 1.256 90 R HN -0.052 nan 8.270 nan 0.000 0.550 91 K N 0.725 121.137 120.400 0.020 0.000 1.814 91 K HA -0.129 4.191 4.320 0.000 0.000 0.820 91 K C -1.283 175.431 176.600 0.191 0.000 2.437 91 K CA 0.609 56.947 56.287 0.084 0.000 1.524 91 K CB -0.416 32.101 32.500 0.028 0.000 2.773 91 K HN 0.028 nan 8.250 nan 0.000 0.164 92 D N 1.844 122.399 120.400 0.258 0.000 2.423 92 D HA 0.034 4.674 4.640 0.000 0.000 0.238 92 D C -1.365 174.994 176.300 0.099 0.000 1.142 92 D CA -0.779 53.308 54.000 0.145 0.000 0.884 92 D CB 0.356 41.218 40.800 0.103 0.000 1.199 92 D HN 0.263 nan 8.370 nan 0.000 0.438 93 P HA 0.033 nan 4.420 nan 0.000 0.256 93 P C -0.317 177.024 177.300 0.070 0.000 1.384 93 P CA -0.113 63.023 63.100 0.059 0.000 0.879 93 P CB 0.431 32.156 31.700 0.042 0.000 1.403 94 N N 1.482 120.239 118.700 0.096 0.000 2.483 94 N HA 0.205 4.945 4.740 0.000 0.000 0.269 94 N C 0.241 175.821 175.510 0.117 0.000 1.209 94 N CA 0.036 53.150 53.050 0.107 0.000 0.969 94 N CB 1.020 39.579 38.487 0.121 0.000 1.173 94 N HN -0.003 nan 8.380 nan 0.000 0.475 95 K N 1.153 121.626 120.400 0.121 0.000 2.426 95 K HA 0.496 4.816 4.320 0.000 0.000 0.251 95 K C -0.582 176.104 176.600 0.143 0.000 0.941 95 K CA -0.554 55.802 56.287 0.114 0.000 0.808 95 K CB 1.966 34.505 32.500 0.064 0.000 1.265 95 K HN 0.383 nan 8.250 nan 0.000 0.432 96 L N 1.379 122.698 121.223 0.160 0.000 2.309 96 L HA 0.527 4.867 4.340 0.000 0.000 0.282 96 L C -0.353 176.591 176.870 0.122 0.000 1.036 96 L CA -1.218 53.716 54.840 0.157 0.000 0.806 96 L CB 1.624 43.798 42.059 0.191 0.000 1.220 96 L HN 0.141 nan 8.230 nan 0.000 0.429 97 V N 3.503 123.436 119.914 0.032 0.000 2.340 97 V HA 0.221 4.341 4.120 0.000 0.000 0.277 97 V C -0.407 175.723 176.094 0.061 0.000 1.017 97 V CA -0.464 61.790 62.300 -0.077 0.000 0.820 97 V CB 1.261 32.759 31.823 -0.543 0.000 1.028 97 V HN 0.410 nan 8.190 nan 0.000 0.436 98 F N 5.062 125.031 119.950 0.032 0.000 2.456 98 F HA 0.514 5.041 4.527 0.000 0.000 0.358 98 F C 0.353 176.204 175.800 0.085 0.000 1.095 98 F CA -0.513 57.533 58.000 0.077 0.000 1.216 98 F CB 0.458 39.565 39.000 0.179 0.000 1.125 98 F HN 0.424 nan 8.300 nan 0.000 0.549 99 C N 5.145 124.240 119.300 -0.342 0.000 2.562 99 C HA 0.476 4.936 4.460 0.000 0.000 0.332 99 C C -0.122 174.605 174.990 -0.438 0.000 1.201 99 C CA -0.933 57.931 59.018 -0.257 0.000 1.803 99 C CB 1.697 29.456 27.740 0.033 0.000 2.328 99 C HN 0.754 nan 8.230 nan 0.000 0.500 100 E N 0.492 120.553 120.200 -0.232 0.000 2.242 100 E HA 0.531 4.881 4.350 0.000 0.000 0.275 100 E C -1.187 175.260 176.600 -0.254 0.000 1.002 100 E CA -0.306 55.926 56.400 -0.281 0.000 0.841 100 E CB 1.590 31.164 29.700 -0.211 0.000 1.109 100 E HN 0.437 nan 8.360 nan 0.000 0.394 101 V N 3.588 123.254 119.914 -0.414 0.000 2.398 101 V HA 0.416 4.536 4.120 0.000 0.000 0.286 101 V C -0.679 175.077 176.094 -0.563 0.000 1.026 101 V CA -0.586 61.547 62.300 -0.279 0.000 0.868 101 V CB 0.349 32.140 31.823 -0.053 0.000 0.982 101 V HN 0.499 nan 8.190 nan 0.000 0.443 102 F N 2.342 122.280 119.950 -0.019 0.000 2.563 102 F HA 0.583 5.110 4.527 0.000 0.000 0.316 102 F C 0.612 176.414 175.800 0.003 0.000 1.076 102 F CA -0.945 57.036 58.000 -0.032 0.000 0.921 102 F CB 1.941 40.918 39.000 -0.039 0.000 1.209 102 F HN 0.340 nan 8.300 nan 0.000 0.462 103 K N 0.885 121.389 120.400 0.173 0.000 2.140 103 K HA 0.101 4.421 4.320 0.000 0.000 0.237 103 K C 0.842 177.552 176.600 0.183 0.000 1.045 103 K CA -0.355 56.011 56.287 0.132 0.000 0.896 103 K CB 0.357 32.893 32.500 0.060 0.000 1.122 103 K HN 0.811 nan 8.250 nan 0.000 0.503 104 Y N 0.446 120.824 120.300 0.129 0.000 2.274 104 Y HA -0.188 4.362 4.550 0.000 0.000 0.290 104 Y C 1.207 177.122 175.900 0.026 0.000 1.145 104 Y CA 1.446 59.647 58.100 0.168 0.000 1.203 104 Y CB -0.591 37.928 38.460 0.098 0.000 0.984 104 Y HN 0.598 nan 8.280 nan 0.000 0.533 105 N N 0.808 118.969 118.700 -0.899 0.000 2.362 105 N HA -0.008 4.732 4.740 0.000 0.000 0.204 105 N C 0.066 175.372 175.510 -0.341 0.000 1.166 105 N CA 0.167 52.814 53.050 -0.673 0.000 0.831 105 N CB -0.447 37.555 38.487 -0.808 0.000 1.008 105 N HN 0.462 nan 8.380 nan 0.000 0.472 106 R N -1.905 118.442 120.500 -0.256 0.000 3.863 106 R HA -0.219 4.121 4.340 0.000 0.000 0.313 106 R C -0.662 175.554 176.300 -0.140 0.000 1.202 106 R CA 0.954 56.913 56.100 -0.235 0.000 0.852 106 R CB -1.730 28.366 30.300 -0.339 0.000 1.292 106 R HN 0.427 nan 8.270 nan 0.000 0.519 107 K N 1.305 121.674 120.400 -0.052 0.000 2.144 107 K HA 0.258 4.578 4.320 0.000 0.000 0.270 107 K C -2.090 174.618 176.600 0.180 0.000 1.005 107 K CA -1.877 54.427 56.287 0.028 0.000 0.932 107 K CB 0.742 33.215 32.500 -0.045 0.000 1.021 107 K HN -0.171 nan 8.250 nan 0.000 0.462 108 P HA -0.061 nan 4.420 nan 0.000 0.267 108 P C -0.962 176.253 177.300 -0.142 0.000 1.200 108 P CA -0.067 62.898 63.100 -0.226 0.000 0.772 108 P CB 0.709 32.204 31.700 -0.342 0.000 0.855 109 A N 3.324 126.024 122.820 -0.198 0.000 2.366 109 A HA 0.088 4.408 4.320 0.000 0.000 0.249 109 A C 1.602 179.160 177.584 -0.044 0.000 1.084 109 A CA -0.294 51.698 52.037 -0.076 0.000 0.794 109 A CB -0.065 18.904 19.000 -0.052 0.000 1.034 109 A HN 0.566 nan 8.150 nan 0.000 0.491 110 E N 0.617 120.823 120.200 0.009 0.000 2.171 110 E HA -0.185 4.165 4.350 0.000 0.000 0.197 110 E C 1.667 178.289 176.600 0.037 0.000 0.997 110 E CA 2.052 58.470 56.400 0.029 0.000 0.810 110 E CB -0.816 28.913 29.700 0.048 0.000 0.738 110 E HN 0.868 nan 8.360 nan 0.000 0.467 111 T N -1.355 113.224 114.554 0.041 0.000 3.069 111 T HA 0.047 4.397 4.350 0.000 0.000 0.252 111 T C 0.763 175.484 174.700 0.034 0.000 1.053 111 T CA -0.358 61.780 62.100 0.062 0.000 0.964 111 T CB -0.201 68.717 68.868 0.084 0.000 1.005 111 T HN -0.151 nan 8.240 nan 0.000 0.532 112 N N 2.087 120.764 118.700 -0.038 0.000 2.671 112 N HA 0.151 4.891 4.740 0.000 0.000 0.274 112 N C 0.672 176.149 175.510 -0.054 0.000 1.188 112 N CA -0.405 52.575 53.050 -0.116 0.000 1.065 112 N CB -0.348 37.956 38.487 -0.305 0.000 1.415 112 N HN 0.459 nan 8.380 nan 0.000 0.511 113 L N 1.496 122.737 121.223 0.030 0.000 2.558 113 L HA 0.123 4.463 4.340 0.000 0.000 0.225 113 L C 2.245 179.057 176.870 -0.095 0.000 1.128 113 L CA 0.062 54.942 54.840 0.067 0.000 0.868 113 L CB -0.082 42.108 42.059 0.219 0.000 1.006 113 L HN 0.449 nan 8.230 nan 0.000 0.454 114 R N 0.015 120.289 120.500 -0.377 0.000 2.066 114 R HA -0.220 4.120 4.340 0.000 0.000 0.232 114 R C 2.323 178.410 176.300 -0.355 0.000 1.131 114 R CA 1.576 57.159 56.100 -0.862 0.000 0.955 114 R CB -0.203 29.457 30.300 -1.068 0.000 0.851 114 R HN 0.278 nan 8.270 nan 0.000 0.432 115 H N -0.046 118.868 119.070 -0.261 0.000 2.255 115 H HA -0.162 4.394 4.556 0.000 0.000 0.290 115 H C 1.673 176.971 175.328 -0.051 0.000 1.087 115 H CA 3.100 59.086 56.048 -0.103 0.000 1.213 115 H CB -0.454 29.272 29.762 -0.059 0.000 1.349 115 H HN 0.185 nan 8.280 nan 0.000 0.487 116 T N -0.864 113.670 114.554 -0.034 0.000 2.777 116 T HA -0.202 4.148 4.350 0.000 0.000 0.266 116 T C 2.415 177.086 174.700 -0.048 0.000 1.040 116 T CA 1.155 63.233 62.100 -0.038 0.000 1.141 116 T CB -1.040 67.872 68.868 0.072 0.000 0.868 116 T HN 0.569 nan 8.240 nan 0.000 0.444 117 C N 1.727 121.000 119.300 -0.044 0.000 2.429 117 C HA -0.066 4.394 4.460 0.000 0.000 0.277 117 C C 2.782 177.757 174.990 -0.025 0.000 1.262 117 C CA 1.314 60.327 59.018 -0.008 0.000 1.733 117 C CB -0.883 26.868 27.740 0.018 0.000 2.010 117 C HN 0.564 nan 8.230 nan 0.000 0.483 118 K N 0.925 121.269 120.400 -0.093 0.000 2.020 118 K HA -0.201 4.119 4.320 0.000 0.000 0.212 118 K C 2.223 178.792 176.600 -0.052 0.000 1.050 118 K CA 1.970 58.220 56.287 -0.061 0.000 0.929 118 K CB -0.579 31.862 32.500 -0.099 0.000 0.714 118 K HN 0.536 nan 8.250 nan 0.000 0.443 119 R N -0.051 120.386 120.500 -0.105 0.000 2.122 119 R HA -0.132 4.208 4.340 0.000 0.000 0.236 119 R C 2.276 178.532 176.300 -0.074 0.000 1.129 119 R CA 2.171 58.214 56.100 -0.096 0.000 0.925 119 R CB -0.601 29.627 30.300 -0.121 0.000 0.850 119 R HN 0.245 nan 8.270 nan 0.000 0.431 120 I N 0.595 121.124 120.570 -0.067 0.000 2.236 120 I HA -0.319 3.851 4.170 0.000 0.000 0.249 120 I C 2.248 178.362 176.117 -0.006 0.000 1.102 120 I CA 1.567 62.827 61.300 -0.066 0.000 1.365 120 I CB -0.817 37.177 38.000 -0.010 0.000 1.051 120 I HN 0.324 nan 8.210 nan 0.000 0.420 121 M N -0.145 119.479 119.600 0.039 0.000 2.254 121 M HA -0.137 4.343 4.480 0.000 0.000 0.265 121 M C 1.776 178.112 176.300 0.059 0.000 1.066 121 M CA 1.337 56.694 55.300 0.095 0.000 1.123 121 M CB -1.093 31.592 32.600 0.142 0.000 1.388 121 M HN 0.184 nan 8.290 nan 0.000 0.425 122 D N 0.253 120.665 120.400 0.020 0.000 2.117 122 D HA -0.081 4.559 4.640 0.000 0.000 0.198 122 D C 2.029 178.319 176.300 -0.016 0.000 0.982 122 D CA 1.076 55.079 54.000 0.006 0.000 0.828 122 D CB -0.214 40.581 40.800 -0.008 0.000 0.967 122 D HN 0.343 nan 8.370 nan 0.000 0.464 123 M N 0.317 119.891 119.600 -0.043 0.000 2.346 123 M HA -0.121 4.359 4.480 0.000 0.000 0.263 123 M C 1.527 177.802 176.300 -0.041 0.000 1.064 123 M CA 0.970 56.231 55.300 -0.065 0.000 1.083 123 M CB 0.203 32.717 32.600 -0.143 0.000 1.399 123 M HN -0.013 nan 8.290 nan 0.000 0.435 124 V N -4.131 115.774 119.914 -0.015 0.000 3.159 124 V HA 0.201 4.321 4.120 0.000 0.000 0.333 124 V C 1.543 177.612 176.094 -0.041 0.000 1.424 124 V CA 0.254 62.549 62.300 -0.009 0.000 1.125 124 V CB -0.538 31.311 31.823 0.042 0.000 1.075 124 V HN 0.328 nan 8.190 nan 0.000 0.482 125 S N 2.050 117.721 115.700 -0.050 0.000 2.419 125 S HA -0.252 4.218 4.470 0.000 0.000 0.235 125 S C 1.493 175.889 174.600 -0.339 0.000 1.019 125 S CA 2.115 60.260 58.200 -0.091 0.000 0.982 125 S CB -0.984 62.202 63.200 -0.024 0.000 0.789 125 S HN 0.773 nan 8.310 nan 0.000 0.490 126 N N 2.295 120.815 118.700 -0.301 0.000 2.309 126 N HA -0.082 4.658 4.740 0.000 0.000 0.182 126 N C 1.592 176.809 175.510 -0.488 0.000 1.018 126 N CA 1.138 53.942 53.050 -0.409 0.000 0.876 126 N CB -0.416 37.965 38.487 -0.177 0.000 0.972 126 N HN 0.622 nan 8.380 nan 0.000 0.434 127 Q N 0.065 119.676 119.800 -0.315 0.000 2.403 127 Q HA 0.055 4.395 4.340 0.000 0.000 0.203 127 Q C -0.536 175.357 176.000 -0.178 0.000 0.932 127 Q CA -0.047 55.631 55.803 -0.207 0.000 0.945 127 Q CB -0.051 28.618 28.738 -0.115 0.000 1.045 127 Q HN 0.461 nan 8.270 nan 0.000 0.511 128 H N 0.493 119.523 119.070 -0.065 0.000 2.514 128 H HA -0.089 4.467 4.556 0.000 0.000 0.318 128 H C -2.421 172.830 175.328 -0.129 0.000 0.994 128 H CA 0.227 56.237 56.048 -0.064 0.000 1.056 128 H CB -1.301 28.370 29.762 -0.153 0.000 1.621 128 H HN 0.319 nan 8.280 nan 0.000 0.360 129 P HA 0.055 nan 4.420 nan 0.000 0.282 129 P C -0.087 177.335 177.300 0.202 0.000 1.262 129 P CA 0.015 63.165 63.100 0.084 0.000 0.773 129 P CB 0.579 32.402 31.700 0.205 0.000 0.879 130 W N 3.889 125.046 121.300 -0.239 0.000 2.587 130 W HA 0.465 5.125 4.660 0.000 0.000 0.324 130 W C -0.679 175.640 176.519 -0.333 0.000 1.040 130 W CA -0.326 56.904 57.345 -0.192 0.000 1.222 130 W CB 0.549 29.948 29.460 -0.100 0.000 1.381 130 W HN 0.244 nan 8.180 nan 0.000 0.483 131 F N 1.381 121.486 119.950 0.258 0.000 2.522 131 F HA 0.796 5.323 4.527 0.000 0.000 0.324 131 F C 0.873 176.668 175.800 -0.009 0.000 1.077 131 F CA -1.106 56.967 58.000 0.122 0.000 0.944 131 F CB 2.079 41.113 39.000 0.057 0.000 1.175 131 F HN 0.311 nan 8.300 nan 0.000 0.468 132 G N 2.152 111.042 108.800 0.149 0.000 2.617 132 G HA2 0.687 4.647 3.960 0.000 0.000 0.306 132 G HA3 0.687 4.647 3.960 0.000 0.000 0.306 132 G C -1.495 173.404 174.900 -0.002 0.000 1.360 132 G CA -0.785 44.322 45.100 0.012 0.000 0.983 132 G HN 0.474 nan 8.290 nan 0.000 0.496 133 M N 1.366 120.936 119.600 -0.051 0.000 2.393 133 M HA 0.354 4.834 4.480 0.000 0.000 0.316 133 M C -0.712 175.507 176.300 -0.135 0.000 1.087 133 M CA -0.532 54.705 55.300 -0.105 0.000 0.937 133 M CB 3.106 35.597 32.600 -0.183 0.000 1.668 133 M HN 0.429 nan 8.290 nan 0.000 0.438 134 E N 2.493 122.611 120.200 -0.137 0.000 2.028 134 E HA 0.179 4.529 4.350 0.000 0.000 0.266 134 E C -0.857 175.558 176.600 -0.310 0.000 0.962 134 E CA -0.429 55.864 56.400 -0.179 0.000 0.784 134 E CB 1.042 30.678 29.700 -0.106 0.000 1.114 134 E HN 0.328 nan 8.360 nan 0.000 0.414 135 Q N 3.374 122.878 119.800 -0.494 0.000 2.361 135 Q HA 0.083 4.423 4.340 0.000 0.000 0.250 135 Q C -0.867 174.885 176.000 -0.415 0.000 1.023 135 Q CA 0.120 55.542 55.803 -0.635 0.000 0.915 135 Q CB 0.482 28.523 28.738 -1.161 0.000 1.238 135 Q HN 0.330 nan 8.270 nan 0.000 0.451 136 E N 3.453 123.537 120.200 -0.194 0.000 2.242 136 E HA 0.461 4.811 4.350 0.000 0.000 0.275 136 E C -1.024 175.694 176.600 0.198 0.000 1.002 136 E CA -0.746 55.630 56.400 -0.041 0.000 0.841 136 E CB 1.101 30.738 29.700 -0.105 0.000 1.109 136 E HN 0.661 nan 8.360 nan 0.000 0.394 137 Y N -2.193 118.144 120.300 0.063 0.000 2.656 137 Y HA 0.585 5.135 4.550 0.000 0.000 0.334 137 Y C -1.069 174.863 175.900 0.053 0.000 1.179 137 Y CA -1.123 57.032 58.100 0.092 0.000 1.050 137 Y CB 1.359 39.888 38.460 0.116 0.000 1.308 137 Y HN 0.216 nan 8.280 nan 0.000 0.456 138 T N 2.973 117.562 114.554 0.059 0.000 2.861 138 T HA 0.527 4.877 4.350 0.000 0.000 0.287 138 T C -0.834 173.886 174.700 0.034 0.000 1.003 138 T CA -0.703 61.380 62.100 -0.028 0.000 0.977 138 T CB 1.344 70.153 68.868 -0.098 0.000 0.996 138 T HN 0.630 nan 8.240 nan 0.000 0.448 139 L N 3.974 125.239 121.223 0.069 0.000 2.290 139 L HA 0.541 4.881 4.340 0.000 0.000 0.284 139 L C 0.016 176.891 176.870 0.009 0.000 1.078 139 L CA -0.494 54.382 54.840 0.059 0.000 0.815 139 L CB 0.575 42.697 42.059 0.104 0.000 1.162 139 L HN 0.370 nan 8.230 nan 0.000 0.435 140 M N 2.020 121.602 119.600 -0.030 0.000 2.535 140 M HA 0.436 4.917 4.480 0.000 0.000 0.314 140 M C 0.286 176.603 176.300 0.028 0.000 1.153 140 M CA -0.418 54.850 55.300 -0.053 0.000 0.924 140 M CB 1.762 34.293 32.600 -0.115 0.000 1.710 140 M HN 0.563 nan 8.290 nan 0.000 0.451 141 G N 0.578 109.425 108.800 0.079 0.000 2.616 141 G HA2 0.341 4.301 3.960 0.000 0.000 0.268 141 G HA3 0.341 4.301 3.960 0.000 0.000 0.268 141 G C 0.836 175.752 174.900 0.028 0.000 1.213 141 G CA -0.112 45.054 45.100 0.111 0.000 0.926 141 G HN 0.834 nan 8.290 nan 0.000 0.523 142 T N -2.256 112.314 114.554 0.027 0.000 3.113 142 T HA -0.085 4.265 4.350 0.000 0.000 0.263 142 T C 1.354 176.050 174.700 -0.007 0.000 1.143 142 T CA 1.374 63.472 62.100 -0.004 0.000 1.090 142 T CB -0.096 68.770 68.868 -0.004 0.000 0.922 142 T HN 0.525 nan 8.240 nan 0.000 0.521 143 D N 0.920 121.323 120.400 0.005 0.000 2.349 143 D HA 0.203 4.843 4.640 0.000 0.000 0.224 143 D C 1.724 178.017 176.300 -0.012 0.000 1.029 143 D CA 0.565 54.562 54.000 -0.006 0.000 0.879 143 D CB -0.846 39.949 40.800 -0.008 0.000 0.906 143 D HN 0.544 nan 8.370 nan 0.000 0.528 144 G N -0.377 108.410 108.800 -0.022 0.000 2.176 144 G HA2 -0.305 3.655 3.960 0.000 0.000 0.253 144 G HA3 -0.305 3.655 3.960 0.000 0.000 0.253 144 G C -0.008 174.852 174.900 -0.068 0.000 0.979 144 G CA 0.298 45.367 45.100 -0.050 0.000 0.641 144 G HN 0.690 nan 8.290 nan 0.000 0.530 145 H N 1.795 120.761 119.070 -0.173 0.000 2.487 145 H HA 0.549 5.105 4.556 0.000 0.000 0.333 145 H C -2.207 172.918 175.328 -0.338 0.000 1.114 145 H CA -1.483 54.404 56.048 -0.269 0.000 1.310 145 H CB 1.227 30.869 29.762 -0.199 0.000 1.462 145 H HN 0.090 nan 8.280 nan 0.000 0.516 146 P HA -0.079 nan 4.420 nan 0.000 0.265 146 P C -0.695 176.347 177.300 -0.430 0.000 1.193 146 P CA 0.209 62.752 63.100 -0.929 0.000 0.765 146 P CB 0.061 30.454 31.700 -2.179 0.000 0.823 147 F N 3.017 122.832 119.950 -0.225 0.000 2.578 147 F HA 0.311 4.838 4.527 0.000 0.000 0.376 147 F C 1.556 177.421 175.800 0.109 0.000 1.085 147 F CA 1.680 59.661 58.000 -0.032 0.000 1.260 147 F CB -0.211 38.789 39.000 0.001 0.000 1.095 147 F HN 0.675 nan 8.300 nan 0.000 0.573 148 G N 3.502 111.742 108.800 -0.933 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 -0.085 174.551 174.900 -0.439 0.000 0.975 148 G CA -0.008 44.550 45.100 -0.903 0.000 0.642 148 G HN 0.656 nan 8.290 nan 0.000 0.536 149 W N 1.268 122.371 121.300 -0.328 0.000 2.184 149 W HA 0.571 5.231 4.660 0.000 0.000 0.338 149 W C -1.629 174.820 176.519 -0.117 0.000 1.257 149 W CA -2.032 55.212 57.345 -0.168 0.000 1.243 149 W CB -0.214 29.086 29.460 -0.267 0.000 1.122 149 W HN -0.007 nan 8.180 nan 0.000 0.585 150 P HA 0.001 nan 4.420 nan 0.000 0.269 150 P C -0.233 177.102 177.300 0.059 0.000 1.209 150 P CA -0.189 62.931 63.100 0.032 0.000 0.776 150 P CB 0.643 32.350 31.700 0.011 0.000 0.876 151 S N 3.009 118.687 115.700 -0.037 0.000 2.555 151 S HA -0.014 4.456 4.470 0.000 0.000 0.293 151 S C 0.547 175.025 174.600 -0.204 0.000 1.248 151 S CA 0.219 58.340 58.200 -0.132 0.000 1.096 151 S CB -1.334 61.809 63.200 -0.095 0.000 0.881 151 S HN 0.477 nan 8.310 nan 0.000 0.498 152 N N 2.006 120.431 118.700 -0.458 0.000 2.725 152 N HA -0.151 4.589 4.740 0.000 0.000 0.249 152 N C -0.118 175.257 175.510 -0.224 0.000 1.103 152 N CA 1.358 54.172 53.050 -0.393 0.000 0.707 152 N CB -1.313 37.059 38.487 -0.192 0.000 1.043 152 N HN 0.760 nan 8.380 nan 0.000 0.553 153 G N -1.958 106.737 108.800 -0.174 0.000 2.870 153 G HA2 0.750 4.710 3.960 0.000 0.000 0.299 153 G HA3 0.750 4.710 3.960 0.000 0.000 0.299 153 G C -1.462 173.269 174.900 -0.282 0.000 1.324 153 G CA -0.746 44.299 45.100 -0.091 0.000 0.808 153 G HN 0.014 nan 8.290 nan 0.000 0.535 154 F N 0.951 120.943 119.950 0.070 0.000 2.565 154 F HA 0.573 5.100 4.527 0.000 0.000 0.313 154 F C -1.812 173.859 175.800 -0.215 0.000 1.091 154 F CA -1.601 56.307 58.000 -0.154 0.000 0.915 154 F CB 2.370 41.398 39.000 0.047 0.000 1.208 154 F HN 0.217 nan 8.300 nan 0.000 0.453 155 P HA 0.227 nan 4.420 nan 0.000 0.277 155 P C 0.067 177.435 177.300 0.113 0.000 1.276 155 P CA -0.323 62.682 63.100 -0.158 0.000 0.788 155 P CB 0.429 31.872 31.700 -0.429 0.000 1.114 156 G N 0.261 109.174 108.800 0.188 0.000 2.732 156 G HA2 0.281 4.241 3.960 0.000 0.000 0.244 156 G HA3 0.281 4.241 3.960 0.000 0.000 0.244 156 G C -2.339 172.731 174.900 0.284 0.000 1.226 156 G CA -0.626 44.592 45.100 0.196 0.000 0.860 156 G HN 0.365 nan 8.290 nan 0.000 0.583 157 P HA 0.104 nan 4.420 nan 0.000 0.272 157 P C 0.047 177.396 177.300 0.082 0.000 1.240 157 P CA -0.251 62.841 63.100 -0.014 0.000 0.791 157 P CB 0.447 32.083 31.700 -0.108 0.000 0.978 158 Q N 0.047 119.833 119.800 -0.023 0.000 2.479 158 Q HA 0.324 4.664 4.340 0.000 0.000 0.267 158 Q C 1.062 177.052 176.000 -0.016 0.000 1.071 158 Q CA 1.033 56.910 55.803 0.122 0.000 0.935 158 Q CB -0.059 28.710 28.738 0.052 0.000 1.295 158 Q HN 0.826 nan 8.270 nan 0.000 0.476 159 G N 1.090 109.868 108.800 -0.036 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 -1.730 173.064 174.900 -0.177 0.000 1.538 159 G CA -0.113 44.922 45.100 -0.108 0.000 1.040 159 G HN 0.596 nan 8.290 nan 0.000 0.427 160 P HA 0.290 nan 4.420 nan 0.000 0.245 160 P C 0.859 177.912 177.300 -0.412 0.000 1.206 160 P CA 0.574 63.415 63.100 -0.432 0.000 0.781 160 P CB -0.149 31.218 31.700 -0.555 0.000 0.994 161 Y N -2.278 117.996 120.300 -0.042 0.000 2.389 161 Y HA 0.070 4.620 4.550 0.000 0.000 0.292 161 Y C 1.215 177.043 175.900 -0.120 0.000 1.117 161 Y CA -0.610 57.417 58.100 -0.121 0.000 1.195 161 Y CB -1.001 37.352 38.460 -0.178 0.000 1.076 161 Y HN -0.199 nan 8.280 nan 0.000 0.548 162 Y N 1.508 121.791 120.300 -0.028 0.000 2.865 162 Y HA -0.122 4.428 4.550 0.000 0.000 0.338 162 Y C 0.852 176.702 175.900 -0.083 0.000 1.269 162 Y CA -0.390 57.666 58.100 -0.074 0.000 1.585 162 Y CB -0.120 38.315 38.460 -0.041 0.000 1.224 162 Y HN 0.378 nan 8.280 nan 0.000 0.554 163 C N 4.351 123.300 119.300 -0.585 0.000 4.056 163 C HA -0.208 4.252 4.460 0.000 0.000 0.298 163 C C 1.271 176.140 174.990 -0.202 0.000 1.456 163 C CA 0.517 59.273 59.018 -0.438 0.000 2.037 163 C CB -2.524 24.892 27.740 -0.540 0.000 1.295 163 C HN 1.238 nan 8.230 nan 0.000 0.733 164 G N -0.596 108.107 108.800 -0.162 0.000 2.503 164 G HA2 0.484 4.445 3.960 0.000 0.000 0.257 164 G HA3 0.484 4.445 3.960 0.000 0.000 0.257 164 G C -0.539 174.356 174.900 -0.008 0.000 1.214 164 G CA 0.269 45.327 45.100 -0.069 0.000 0.839 164 G HN 0.839 nan 8.290 nan 0.000 0.559 165 V N 0.578 120.505 119.914 0.021 0.000 2.962 165 V HA 0.937 5.057 4.120 0.000 0.000 0.313 165 V C 0.375 176.512 176.094 0.071 0.000 1.099 165 V CA 0.949 63.286 62.300 0.062 0.000 0.971 165 V CB 1.511 33.364 31.823 0.050 0.000 1.028 165 V HN 2.255 nan 8.190 nan 0.000 0.430 166 G N 3.475 112.335 108.800 0.099 0.000 2.650 166 G HA2 0.329 4.289 3.960 0.000 0.000 0.686 166 G HA3 0.329 4.289 3.960 0.000 0.000 0.686 166 G C 0.507 175.495 174.900 0.147 0.000 1.205 166 G CA -0.128 45.033 45.100 0.101 0.000 0.781 166 G HN 1.926 nan 8.290 nan 0.000 0.648 167 A N 0.273 123.174 122.820 0.135 0.000 1.978 167 A HA 0.044 4.364 4.320 0.000 0.000 0.220 167 A C 1.995 179.715 177.584 0.228 0.000 1.170 167 A CA 2.482 54.615 52.037 0.161 0.000 0.636 167 A CB -0.342 18.719 19.000 0.103 0.000 0.810 167 A HN 1.434 nan 8.150 nan 0.000 0.448 168 D N -1.732 118.792 120.400 0.206 0.000 2.340 168 D HA 0.087 4.727 4.640 0.000 0.000 0.220 168 D C 1.160 177.667 176.300 0.345 0.000 1.039 168 D CA 0.640 54.801 54.000 0.269 0.000 0.866 168 D CB 0.201 41.096 40.800 0.158 0.000 0.913 168 D HN 0.343 nan 8.370 nan 0.000 0.523 169 K N 0.003 120.574 120.400 0.285 0.000 2.362 169 K HA 0.406 4.726 4.320 0.000 0.000 0.203 169 K C 0.260 176.935 176.600 0.124 0.000 1.198 169 K CA 0.701 57.111 56.287 0.205 0.000 0.908 169 K CB 0.941 33.490 32.500 0.083 0.000 1.236 169 K HN 0.072 nan 8.250 nan 0.000 0.487 170 A N 1.302 124.244 122.820 0.203 0.000 2.277 170 A HA 0.448 4.768 4.320 0.000 0.000 0.318 170 A C -1.285 176.621 177.584 0.536 0.000 1.339 170 A CA -0.486 51.684 52.037 0.221 0.000 0.875 170 A CB -0.191 18.987 19.000 0.295 0.000 1.158 170 A HN 0.253 nan 8.150 nan 0.000 0.514 171 Y N 1.294 121.806 120.300 0.354 0.000 2.365 171 Y HA 0.415 4.965 4.550 0.000 0.000 0.340 171 Y C 1.462 177.710 175.900 0.580 0.000 1.016 171 Y CA 0.186 58.534 58.100 0.413 0.000 1.196 171 Y CB 1.192 39.849 38.460 0.328 0.000 1.167 171 Y HN 1.058 nan 8.280 nan 0.000 0.509 172 G N 2.972 112.101 108.800 0.549 0.000 2.171 172 G HA2 -0.309 3.651 3.960 0.000 0.000 0.238 172 G HA3 -0.309 3.651 3.960 0.000 0.000 0.238 172 G C 1.007 175.760 174.900 -0.245 0.000 1.039 172 G CA 0.302 45.476 45.100 0.124 0.000 0.759 172 G HN 0.804 nan 8.290 nan 0.000 0.501 173 R N 0.098 120.520 120.500 -0.131 0.000 2.120 173 R HA -0.106 4.234 4.340 0.000 0.000 0.234 173 R C 2.044 178.102 176.300 -0.404 0.000 1.123 173 R CA 1.767 57.617 56.100 -0.415 0.000 0.975 173 R CB -0.315 29.965 30.300 -0.033 0.000 0.866 173 R HN 0.511 nan 8.270 nan 0.000 0.446 174 D N 0.675 120.872 120.400 -0.338 0.000 2.149 174 D HA -0.221 4.419 4.640 0.000 0.000 0.194 174 D C 1.868 177.868 176.300 -0.499 0.000 1.001 174 D CA 1.490 55.258 54.000 -0.387 0.000 0.849 174 D CB -0.197 40.282 40.800 -0.534 0.000 0.939 174 D HN 0.256 nan 8.370 nan 0.000 0.449 175 I N 0.875 121.014 120.570 -0.719 0.000 2.163 175 I HA -0.242 3.928 4.170 0.000 0.000 0.243 175 I C 2.639 178.605 176.117 -0.252 0.000 1.085 175 I CA 0.748 61.758 61.300 -0.482 0.000 1.347 175 I CB -0.626 37.097 38.000 -0.460 0.000 1.044 175 I HN -0.115 nan 8.210 nan 0.000 0.408 176 V N 0.336 120.011 119.914 -0.398 0.000 2.287 176 V HA -0.262 3.858 4.120 0.000 0.000 0.248 176 V C 2.514 178.594 176.094 -0.022 0.000 1.053 176 V CA 1.827 63.979 62.300 -0.247 0.000 1.027 176 V CB -0.766 30.714 31.823 -0.571 0.000 0.646 176 V HN 0.412 nan 8.190 nan 0.000 0.447 177 E N 0.415 120.568 120.200 -0.078 0.000 2.085 177 E HA -0.209 4.141 4.350 0.000 0.000 0.194 177 E C 2.355 178.987 176.600 0.052 0.000 0.994 177 E CA 1.655 58.059 56.400 0.005 0.000 0.801 177 E CB -0.490 29.189 29.700 -0.034 0.000 0.743 177 E HN 0.595 nan 8.360 nan 0.000 0.453 178 A N 1.177 124.034 122.820 0.062 0.000 1.897 178 A HA -0.193 4.127 4.320 0.000 0.000 0.215 178 A C 2.129 179.759 177.584 0.077 0.000 1.181 178 A CA 1.582 53.678 52.037 0.098 0.000 0.620 178 A CB -0.854 18.285 19.000 0.230 0.000 0.821 178 A HN 0.377 nan 8.150 nan 0.000 0.443 179 H N -2.200 116.854 119.070 -0.026 0.000 2.319 179 H HA -0.231 4.325 4.556 0.000 0.000 0.299 179 H C 1.971 177.235 175.328 -0.107 0.000 1.092 179 H CA 2.266 58.243 56.048 -0.117 0.000 1.302 179 H CB -0.322 29.311 29.762 -0.215 0.000 1.373 179 H HN 0.641 nan 8.280 nan 0.000 0.497 180 Y N 1.209 121.396 120.300 -0.188 0.000 2.070 180 Y HA -0.253 4.297 4.550 0.000 0.000 0.280 180 Y C 2.885 178.657 175.900 -0.213 0.000 1.148 180 Y CA 1.431 59.401 58.100 -0.217 0.000 1.125 180 Y CB 0.064 38.482 38.460 -0.070 0.000 0.975 180 Y HN 0.136 nan 8.280 nan 0.000 0.492 181 R N 0.203 120.763 120.500 0.099 0.000 2.081 181 R HA -0.169 4.171 4.340 0.000 0.000 0.235 181 R C 2.416 178.688 176.300 -0.047 0.000 1.131 181 R CA 1.128 57.241 56.100 0.021 0.000 0.960 181 R CB -1.424 28.865 30.300 -0.019 0.000 0.856 181 R HN 0.477 nan 8.270 nan 0.000 0.436 182 A N 0.919 123.656 122.820 -0.138 0.000 1.892 182 A HA -0.234 4.086 4.320 0.000 0.000 0.218 182 A C 2.701 180.147 177.584 -0.230 0.000 1.188 182 A CA 1.912 53.805 52.037 -0.240 0.000 0.631 182 A CB -1.043 17.779 19.000 -0.298 0.000 0.822 182 A HN 0.418 nan 8.150 nan 0.000 0.447 183 C N -0.978 118.123 119.300 -0.331 0.000 2.442 183 C HA -0.054 4.406 4.460 0.000 0.000 0.279 183 C C 2.633 177.536 174.990 -0.146 0.000 1.237 183 C CA 0.961 59.771 59.018 -0.347 0.000 1.722 183 C CB -1.573 25.831 27.740 -0.561 0.000 2.056 183 C HN 0.651 nan 8.230 nan 0.000 0.469 184 L N -0.408 120.787 121.223 -0.046 0.000 1.991 184 L HA -0.291 4.049 4.340 0.000 0.000 0.221 184 L C 2.503 179.401 176.870 0.046 0.000 1.079 184 L CA 2.414 57.275 54.840 0.035 0.000 0.778 184 L CB -1.062 41.051 42.059 0.090 0.000 0.893 184 L HN 0.425 nan 8.230 nan 0.000 0.437 185 Y N 0.416 120.673 120.300 -0.072 0.000 2.114 185 Y HA -0.337 4.213 4.550 0.000 0.000 0.282 185 Y C 2.479 178.348 175.900 -0.052 0.000 1.165 185 Y CA 1.669 59.730 58.100 -0.066 0.000 1.148 185 Y CB -0.249 38.153 38.460 -0.097 0.000 0.972 185 Y HN 0.167 nan 8.280 nan 0.000 0.504 186 A N -0.339 122.536 122.820 0.092 0.000 2.019 186 A HA 0.097 4.417 4.320 0.000 0.000 0.219 186 A C 1.887 179.548 177.584 0.128 0.000 1.164 186 A CA 1.424 53.499 52.037 0.064 0.000 0.644 186 A CB -1.394 17.558 19.000 -0.079 0.000 0.805 186 A HN 1.094 nan 8.150 nan 0.000 0.449 187 G N -1.514 107.327 108.800 0.069 0.000 2.164 187 G HA2 -0.145 3.815 3.960 0.000 0.000 0.212 187 G HA3 -0.145 3.815 3.960 0.000 0.000 0.212 187 G C -0.097 174.931 174.900 0.213 0.000 1.031 187 G CA 0.021 45.209 45.100 0.146 0.000 0.730 187 G HN 0.305 nan 8.290 nan 0.000 0.501 188 I N 0.072 120.641 120.570 -0.001 0.000 2.472 188 I HA 0.238 4.408 4.170 0.000 0.000 0.290 188 I C 1.030 177.224 176.117 0.127 0.000 1.016 188 I CA -0.378 60.880 61.300 -0.070 0.000 1.348 188 I CB 1.514 39.304 38.000 -0.349 0.000 1.417 188 I HN 0.118 nan 8.210 nan 0.000 0.521 189 K N 6.578 127.191 120.400 0.354 0.000 2.278 189 K HA 0.254 4.574 4.320 0.000 0.000 0.237 189 K C -0.085 176.528 176.600 0.022 0.000 1.229 189 K CA -0.122 56.230 56.287 0.108 0.000 1.155 189 K CB -0.273 32.197 32.500 -0.049 0.000 1.590 189 K HN 0.473 nan 8.250 nan 0.000 0.290 190 I N 1.863 122.413 120.570 -0.034 0.000 2.337 190 I HA 0.106 4.277 4.170 0.000 0.000 0.291 190 I C 0.769 176.845 176.117 -0.069 0.000 1.046 190 I CA 0.009 61.237 61.300 -0.120 0.000 1.324 190 I CB 1.193 38.982 38.000 -0.351 0.000 1.409 190 I HN 0.557 nan 8.210 nan 0.000 0.494 191 A N 5.635 128.434 122.820 -0.034 0.000 1.984 191 A HA 0.553 4.873 4.320 0.000 0.000 0.214 191 A C 0.996 178.627 177.584 0.077 0.000 1.173 191 A CA 0.946 52.995 52.037 0.019 0.000 0.673 191 A CB -0.247 18.756 19.000 0.006 0.000 0.830 191 A HN 0.916 nan 8.150 nan 0.000 0.453 192 G N -2.640 106.178 108.800 0.031 0.000 2.336 192 G HA2 0.528 4.488 3.960 0.000 0.000 0.286 192 G HA3 0.528 4.488 3.960 0.000 0.000 0.286 192 G C -0.854 174.111 174.900 0.108 0.000 1.269 192 G CA 0.280 45.471 45.100 0.151 0.000 0.873 192 G HN 1.083 nan 8.290 nan 0.000 0.494 193 T N -1.228 113.463 114.554 0.228 0.000 2.770 193 T HA 0.644 4.994 4.350 0.000 0.000 0.323 193 T C -1.517 173.330 174.700 0.245 0.000 1.683 193 T CA -0.577 61.682 62.100 0.265 0.000 1.024 193 T CB 1.713 70.800 68.868 0.365 0.000 1.557 193 T HN 1.977 nan 8.240 nan 0.000 0.494 194 N N -0.584 118.265 118.700 0.248 0.000 2.745 194 N HA 0.500 5.240 4.740 0.000 0.000 0.256 194 N C -1.089 174.475 175.510 0.091 0.000 1.268 194 N CA -0.893 52.232 53.050 0.125 0.000 0.887 194 N CB 1.769 40.220 38.487 -0.061 0.000 1.575 194 N HN 1.126 nan 8.380 nan 0.000 0.496 195 A N 1.026 123.707 122.820 -0.232 0.000 2.492 195 A HA 0.223 4.543 4.320 0.000 0.000 0.254 195 A C 0.558 177.835 177.584 -0.512 0.000 1.091 195 A CA 0.009 51.501 52.037 -0.909 0.000 0.768 195 A CB 0.016 18.370 19.000 -1.076 0.000 1.028 195 A HN 0.609 nan 8.150 nan 0.000 0.498 196 E N 1.419 121.350 120.200 -0.449 0.000 2.622 196 E HA 0.194 4.544 4.350 0.000 0.000 0.255 196 E C 1.506 178.101 176.600 -0.008 0.000 1.313 196 E CA -0.418 55.911 56.400 -0.118 0.000 1.011 196 E CB 0.744 30.382 29.700 -0.102 0.000 1.173 196 E HN 0.336 nan 8.360 nan 0.000 0.601 197 V N 0.530 120.518 119.914 0.125 0.000 2.358 197 V HA -0.147 3.973 4.120 0.000 0.000 0.246 197 V C 1.576 177.784 176.094 0.189 0.000 1.047 197 V CA 1.270 63.671 62.300 0.168 0.000 1.035 197 V CB -0.232 31.654 31.823 0.104 0.000 0.658 197 V HN 0.546 nan 8.190 nan 0.000 0.452 198 M N 2.769 122.449 119.600 0.134 0.000 2.200 198 M HA 0.276 4.756 4.480 0.000 0.000 0.355 198 M C -2.402 173.844 176.300 -0.090 0.000 1.283 198 M CA -1.753 53.648 55.300 0.168 0.000 1.124 198 M CB 1.353 34.094 32.600 0.234 0.000 1.625 198 M HN -0.017 nan 8.290 nan 0.000 0.463 199 P HA 0.093 nan 4.420 nan 0.000 0.268 199 P C -0.217 176.992 177.300 -0.152 0.000 1.205 199 P CA 0.778 63.443 63.100 -0.725 0.000 0.771 199 P CB 0.778 31.554 31.700 -1.541 0.000 0.858 200 A N 0.944 123.677 122.820 -0.146 0.000 3.396 200 A HA -0.246 4.074 4.320 0.000 0.000 0.267 200 A C 0.519 178.153 177.584 0.084 0.000 1.139 200 A CA 1.237 53.405 52.037 0.217 0.000 1.115 200 A CB -2.609 16.587 19.000 0.328 0.000 1.133 200 A HN 0.666 nan 8.150 nan 0.000 0.920 201 Q N -1.172 118.513 119.800 -0.193 0.000 2.293 201 Q HA 0.556 4.896 4.340 0.000 0.000 0.261 201 Q C -0.946 174.737 176.000 -0.528 0.000 0.960 201 Q CA -0.650 55.005 55.803 -0.247 0.000 0.882 201 Q CB 0.812 29.454 28.738 -0.159 0.000 1.275 201 Q HN 0.521 nan 8.270 nan 0.000 0.445 202 W N 1.428 122.394 121.300 -0.558 0.000 3.029 202 W HA 0.475 5.135 4.660 0.000 0.000 0.339 202 W C -0.728 175.486 176.519 -0.507 0.000 1.198 202 W CA -0.593 56.442 57.345 -0.517 0.000 1.148 202 W CB 1.668 30.808 29.460 -0.532 0.000 1.451 202 W HN 0.548 nan 8.180 nan 0.000 0.564 203 E N 1.159 121.431 120.200 0.120 0.000 2.293 203 E HA 0.599 4.949 4.350 0.000 0.000 0.270 203 E C -1.620 175.164 176.600 0.306 0.000 0.879 203 E CA -0.834 55.630 56.400 0.106 0.000 0.756 203 E CB 1.802 31.514 29.700 0.019 0.000 1.208 203 E HN 0.274 nan 8.360 nan 0.000 0.428 204 F N 0.436 120.507 119.950 0.203 0.000 2.563 204 F HA 0.594 5.121 4.527 0.000 0.000 0.316 204 F C -0.973 174.827 175.800 -0.000 0.000 1.076 204 F CA -1.043 57.003 58.000 0.077 0.000 0.921 204 F CB 1.210 40.247 39.000 0.061 0.000 1.209 204 F HN 0.187 nan 8.300 nan 0.000 0.462 205 Q N 3.073 122.971 119.800 0.163 0.000 2.271 205 Q HA 0.588 4.928 4.340 0.000 0.000 0.258 205 Q C -1.002 175.058 176.000 0.100 0.000 0.936 205 Q CA -0.470 55.365 55.803 0.054 0.000 0.909 205 Q CB 2.150 30.905 28.738 0.029 0.000 1.253 205 Q HN 0.541 nan 8.270 nan 0.000 0.440 206 I N 2.077 122.678 120.570 0.052 0.000 2.406 206 I HA 0.845 5.015 4.170 0.000 0.000 0.290 206 I C 0.503 176.607 176.117 -0.021 0.000 0.999 206 I CA -0.082 61.244 61.300 0.043 0.000 1.124 206 I CB 0.731 38.776 38.000 0.075 0.000 1.289 206 I HN 0.721 nan 8.210 nan 0.000 0.441 207 G N 7.770 116.540 108.800 -0.050 0.000 2.361 207 G HA2 0.162 4.122 3.960 0.000 0.000 0.331 207 G HA3 0.162 4.122 3.960 0.000 0.000 0.331 207 G C -3.439 171.382 174.900 -0.133 0.000 1.324 207 G CA -0.886 44.154 45.100 -0.100 0.000 0.984 207 G HN 0.333 nan 8.290 nan 0.000 0.586 208 P HA 0.606 nan 4.420 nan 0.000 0.278 208 P C -0.536 176.559 177.300 -0.341 0.000 1.238 208 P CA -0.438 62.510 63.100 -0.254 0.000 0.794 208 P CB 1.276 32.764 31.700 -0.354 0.000 0.955 209 C N 1.628 120.803 119.300 -0.208 0.000 2.498 209 C HA 0.382 4.842 4.460 0.000 0.000 0.316 209 C C 0.287 175.265 174.990 -0.020 0.000 1.209 209 C CA -0.414 58.497 59.018 -0.179 0.000 1.518 209 C CB 0.916 28.596 27.740 -0.100 0.000 2.147 209 C HN 0.598 nan 8.230 nan 0.000 0.483 210 E N 1.509 121.693 120.200 -0.028 0.000 2.194 210 E HA 0.457 4.807 4.350 0.000 0.000 0.284 210 E C 1.068 177.849 176.600 0.302 0.000 1.035 210 E CA 1.023 57.552 56.400 0.215 0.000 0.836 210 E CB 0.484 30.324 29.700 0.232 0.000 1.070 210 E HN 0.961 nan 8.360 nan 0.000 0.401 211 G N 4.553 113.621 108.800 0.447 0.000 2.634 211 G HA2 -0.408 3.552 3.960 0.000 0.000 0.318 211 G HA3 -0.408 3.552 3.960 0.000 0.000 0.318 211 G C 0.851 175.975 174.900 0.373 0.000 1.207 211 G CA 0.375 45.744 45.100 0.449 0.000 0.987 211 G HN 0.639 nan 8.290 nan 0.000 0.547 212 I N 2.014 122.760 120.570 0.293 0.000 2.454 212 I HA 0.012 4.182 4.170 0.000 0.000 0.254 212 I C 2.197 178.541 176.117 0.378 0.000 1.156 212 I CA 2.224 63.716 61.300 0.320 0.000 1.433 212 I CB -0.534 37.608 38.000 0.238 0.000 1.082 212 I HN 0.433 nan 8.210 nan 0.000 0.432 213 D N -0.293 120.284 120.400 0.294 0.000 2.158 213 D HA -0.269 4.371 4.640 0.000 0.000 0.197 213 D C 2.059 178.503 176.300 0.240 0.000 0.995 213 D CA 1.300 55.465 54.000 0.275 0.000 0.846 213 D CB -0.270 40.594 40.800 0.108 0.000 0.941 213 D HN 0.298 nan 8.370 nan 0.000 0.456 214 M N 0.720 120.420 119.600 0.167 0.000 2.115 214 M HA -0.105 4.375 4.480 0.000 0.000 0.258 214 M C 2.139 178.430 176.300 -0.015 0.000 1.071 214 M CA 2.372 57.704 55.300 0.054 0.000 1.100 214 M CB -1.066 31.525 32.600 -0.015 0.000 1.292 214 M HN 0.028 nan 8.290 nan 0.000 0.415 215 G N -0.375 108.382 108.800 -0.072 0.000 2.529 215 G HA2 -0.309 3.651 3.960 0.000 0.000 0.219 215 G HA3 -0.309 3.651 3.960 0.000 0.000 0.219 215 G C 1.255 176.062 174.900 -0.156 0.000 1.177 215 G CA 1.485 46.285 45.100 -0.499 0.000 0.773 215 G HN 0.563 nan 8.290 nan 0.000 0.573 216 D N -0.232 120.376 120.400 0.347 0.000 2.104 216 D HA -0.081 4.559 4.640 0.000 0.000 0.194 216 D C 2.152 178.536 176.300 0.140 0.000 0.994 216 D CA 0.968 55.244 54.000 0.459 0.000 0.830 216 D CB -0.532 40.662 40.800 0.656 0.000 0.959 216 D HN 0.478 nan 8.370 nan 0.000 0.452 217 H N -0.343 118.760 119.070 0.055 0.000 2.326 217 H HA -0.072 4.485 4.556 0.000 0.000 0.301 217 H C 2.236 177.459 175.328 -0.175 0.000 1.081 217 H CA 0.660 56.669 56.048 -0.066 0.000 1.334 217 H CB -0.116 29.645 29.762 -0.001 0.000 1.385 217 H HN 0.056 nan 8.280 nan 0.000 0.504 218 L N 0.347 121.522 121.223 -0.081 0.000 2.017 218 L HA -0.165 4.175 4.340 0.000 0.000 0.208 218 L C 2.153 178.846 176.870 -0.295 0.000 1.073 218 L CA 1.524 56.236 54.840 -0.212 0.000 0.745 218 L CB -0.786 41.038 42.059 -0.392 0.000 0.894 218 L HN 0.247 nan 8.230 nan 0.000 0.432 219 W N -1.093 119.985 121.300 -0.371 0.000 2.335 219 W HA -0.239 4.421 4.660 0.000 0.000 0.311 219 W C 2.529 178.797 176.519 -0.419 0.000 1.213 219 W CA 1.526 58.608 57.345 -0.438 0.000 1.274 219 W CB -0.483 28.578 29.460 -0.664 0.000 1.148 219 W HN -0.063 nan 8.180 nan 0.000 0.498 220 V N 0.348 120.072 119.914 -0.317 0.000 2.427 220 V HA -0.297 3.823 4.120 0.000 0.000 0.248 220 V C 2.290 178.281 176.094 -0.171 0.000 1.051 220 V CA 1.837 63.942 62.300 -0.324 0.000 1.048 220 V CB -1.521 29.919 31.823 -0.638 0.000 0.666 220 V HN 0.265 nan 8.190 nan 0.000 0.456 221 A N 0.141 122.833 122.820 -0.213 0.000 1.908 221 A HA -0.272 4.048 4.320 0.000 0.000 0.218 221 A C 2.369 179.954 177.584 0.003 0.000 1.181 221 A CA 2.111 54.056 52.037 -0.153 0.000 0.627 221 A CB -0.510 18.409 19.000 -0.136 0.000 0.818 221 A HN 0.517 nan 8.150 nan 0.000 0.445 222 R N -2.012 118.504 120.500 0.028 0.000 2.073 222 R HA -0.118 4.222 4.340 0.000 0.000 0.234 222 R C 2.026 178.341 176.300 0.026 0.000 1.134 222 R CA 1.623 57.742 56.100 0.031 0.000 0.952 222 R CB -0.558 29.722 30.300 -0.033 0.000 0.850 222 R HN 0.598 nan 8.270 nan 0.000 0.433 223 F N 1.561 121.530 119.950 0.032 0.000 2.069 223 F HA -0.223 4.304 4.527 0.000 0.000 0.298 223 F C 1.995 177.844 175.800 0.082 0.000 1.113 223 F CA 1.531 59.584 58.000 0.088 0.000 1.214 223 F CB -0.254 38.791 39.000 0.075 0.000 0.978 223 F HN -0.095 nan 8.300 nan 0.000 0.474 224 I N -0.195 120.496 120.570 0.201 0.000 2.151 224 I HA -0.329 3.841 4.170 0.000 0.000 0.243 224 I C 2.400 178.571 176.117 0.089 0.000 1.080 224 I CA 1.397 62.834 61.300 0.228 0.000 1.339 224 I CB -0.644 37.425 38.000 0.115 0.000 1.039 224 I HN 0.278 nan 8.210 nan 0.000 0.409 225 L N 0.404 121.592 121.223 -0.058 0.000 2.012 225 L HA -0.276 4.064 4.340 0.000 0.000 0.210 225 L C 2.662 179.352 176.870 -0.300 0.000 1.073 225 L CA 2.049 56.693 54.840 -0.326 0.000 0.748 225 L CB -0.890 40.763 42.059 -0.676 0.000 0.891 225 L HN 0.252 nan 8.230 nan 0.000 0.431 226 H N -0.470 118.454 119.070 -0.243 0.000 2.319 226 H HA -0.076 4.480 4.556 0.000 0.000 0.299 226 H C 2.437 177.525 175.328 -0.399 0.000 1.092 226 H CA 1.418 57.278 56.048 -0.315 0.000 1.302 226 H CB -0.212 29.369 29.762 -0.301 0.000 1.373 226 H HN 0.225 nan 8.280 nan 0.000 0.497 227 R N 0.625 120.845 120.500 -0.467 0.000 2.105 227 R HA -0.077 4.264 4.340 0.000 0.000 0.239 227 R C 2.477 178.545 176.300 -0.387 0.000 1.135 227 R CA 0.578 56.281 56.100 -0.661 0.000 0.967 227 R CB -0.779 28.700 30.300 -1.369 0.000 0.861 227 R HN 0.198 nan 8.270 nan 0.000 0.442 228 V N -0.248 119.593 119.914 -0.121 0.000 2.323 228 V HA -0.254 3.866 4.120 0.000 0.000 0.244 228 V C 2.553 178.674 176.094 0.045 0.000 1.041 228 V CA 1.520 63.844 62.300 0.040 0.000 1.025 228 V CB -0.556 31.367 31.823 0.167 0.000 0.656 228 V HN 0.303 nan 8.190 nan 0.000 0.451 229 C N -0.191 119.098 119.300 -0.019 0.000 2.403 229 C HA -0.200 4.260 4.460 0.000 0.000 0.277 229 C C 2.747 177.703 174.990 -0.056 0.000 1.248 229 C CA 1.446 60.452 59.018 -0.021 0.000 1.762 229 C CB -0.973 26.713 27.740 -0.091 0.000 2.014 229 C HN 0.656 nan 8.230 nan 0.000 0.486 230 E N 0.662 120.781 120.200 -0.136 0.000 2.085 230 E HA -0.235 4.115 4.350 0.000 0.000 0.194 230 E C 1.467 177.957 176.600 -0.182 0.000 0.994 230 E CA 1.461 57.755 56.400 -0.176 0.000 0.801 230 E CB -0.117 29.438 29.700 -0.242 0.000 0.743 230 E HN 0.566 nan 8.360 nan 0.000 0.453 231 D N -0.414 119.854 120.400 -0.220 0.000 2.117 231 D HA -0.140 4.500 4.640 0.000 0.000 0.197 231 D C 1.550 177.654 176.300 -0.325 0.000 0.987 231 D CA 0.963 54.776 54.000 -0.312 0.000 0.829 231 D CB -0.326 40.214 40.800 -0.433 0.000 0.961 231 D HN 0.233 nan 8.370 nan 0.000 0.460 232 F N -0.420 119.429 119.950 -0.168 0.000 2.558 232 F HA 0.159 4.686 4.527 0.000 0.000 0.298 232 F C 1.898 177.569 175.800 -0.214 0.000 1.119 232 F CA 0.672 58.561 58.000 -0.185 0.000 1.451 232 F CB 0.404 39.275 39.000 -0.216 0.000 1.091 232 F HN 0.080 nan 8.300 nan 0.000 0.563 233 G N 0.547 109.316 108.800 -0.052 0.000 2.144 233 G HA2 -0.192 3.768 3.960 0.000 0.000 0.218 233 G HA3 -0.192 3.768 3.960 0.000 0.000 0.218 233 G C -0.005 174.837 174.900 -0.097 0.000 0.988 233 G CA 0.020 45.053 45.100 -0.112 0.000 0.659 233 G HN 0.440 nan 8.290 nan 0.000 0.522 234 V N -2.061 117.785 119.914 -0.113 0.000 3.103 234 V HA 0.910 5.030 4.120 0.000 0.000 0.318 234 V C 0.394 176.421 176.094 -0.113 0.000 1.114 234 V CA -1.801 60.419 62.300 -0.133 0.000 1.020 234 V CB 2.138 33.794 31.823 -0.279 0.000 1.085 234 V HN 0.287 nan 8.190 nan 0.000 0.446 235 I N 1.581 122.090 120.570 -0.101 0.000 2.441 235 I HA 0.728 4.898 4.170 0.000 0.000 0.295 235 I C 0.372 176.426 176.117 -0.105 0.000 0.994 235 I CA -0.691 60.546 61.300 -0.105 0.000 1.144 235 I CB 1.817 39.754 38.000 -0.106 0.000 1.314 235 I HN 0.950 nan 8.210 nan 0.000 0.445 236 A N 4.059 126.810 122.820 -0.115 0.000 2.274 236 A HA 0.601 4.921 4.320 0.000 0.000 0.309 236 A C -0.157 177.230 177.584 -0.328 0.000 1.226 236 A CA -0.307 51.611 52.037 -0.199 0.000 0.853 236 A CB 0.831 19.602 19.000 -0.382 0.000 1.146 236 A HN 0.620 nan 8.150 nan 0.000 0.518 237 T N 1.921 116.308 114.554 -0.278 0.000 2.797 237 T HA 0.544 4.894 4.350 0.000 0.000 0.279 237 T C -0.123 174.430 174.700 -0.245 0.000 0.991 237 T CA -0.325 61.610 62.100 -0.275 0.000 0.979 237 T CB -0.011 68.777 68.868 -0.134 0.000 0.943 237 T HN 0.410 nan 8.240 nan 0.000 0.444 238 F N 1.965 121.949 119.950 0.057 0.000 2.692 238 F HA 0.233 4.761 4.527 0.000 0.000 0.303 238 F C 1.526 177.327 175.800 0.001 0.000 1.114 238 F CA -0.721 57.291 58.000 0.019 0.000 1.361 238 F CB 0.400 39.394 39.000 -0.010 0.000 1.063 238 F HN 0.525 nan 8.300 nan 0.000 0.550 239 D N 3.214 123.688 120.400 0.124 0.000 2.455 239 D HA -0.030 4.610 4.640 0.000 0.000 0.241 239 D C -1.500 174.840 176.300 0.065 0.000 1.138 239 D CA -1.182 52.864 54.000 0.076 0.000 0.877 239 D CB 1.524 42.341 40.800 0.027 0.000 1.187 239 D HN 0.037 nan 8.370 nan 0.000 0.451 240 P HA -0.061 nan 4.420 nan 0.000 0.223 240 P C 0.117 177.443 177.300 0.044 0.000 1.151 240 P CA 0.903 64.033 63.100 0.049 0.000 0.787 240 P CB 0.366 32.097 31.700 0.052 0.000 0.788 241 K N -0.153 120.269 120.400 0.038 0.000 2.950 241 K HA 0.317 4.637 4.320 0.000 0.000 0.199 241 K C -2.343 174.268 176.600 0.019 0.000 1.144 241 K CA -1.672 54.638 56.287 0.037 0.000 0.983 241 K CB 0.678 33.208 32.500 0.050 0.000 1.187 241 K HN -0.228 nan 8.250 nan 0.000 0.595 242 P HA -0.011 nan 4.420 nan 0.000 0.219 242 P C -0.195 177.054 177.300 -0.085 0.000 1.150 242 P CA 0.607 63.667 63.100 -0.066 0.000 0.814 242 P CB 0.292 31.919 31.700 -0.121 0.000 0.787 243 I N 0.106 120.650 120.570 -0.043 0.000 2.410 243 I HA 0.319 4.489 4.170 0.000 0.000 0.286 243 I C -2.613 173.595 176.117 0.151 0.000 1.009 243 I CA -3.561 57.739 61.300 -0.000 0.000 1.111 243 I CB 1.325 39.260 38.000 -0.109 0.000 1.262 243 I HN -0.258 nan 8.210 nan 0.000 0.443 244 P HA 0.355 nan 4.420 nan 0.000 0.268 244 P C 0.536 177.994 177.300 0.262 0.000 1.205 244 P CA 0.653 63.858 63.100 0.175 0.000 0.771 244 P CB 0.770 32.558 31.700 0.147 0.000 0.858 245 G N 2.738 111.644 108.800 0.176 0.000 2.445 245 G HA2 -0.213 3.747 3.960 0.000 0.000 0.212 245 G HA3 -0.213 3.747 3.960 0.000 0.000 0.212 245 G C -0.130 174.770 174.900 -0.000 0.000 1.217 245 G CA -0.589 44.591 45.100 0.134 0.000 1.002 245 G HN 0.435 nan 8.290 nan 0.000 0.574 246 N N 1.385 120.013 118.700 -0.121 0.000 2.926 246 N HA 0.260 5.000 4.740 0.000 0.000 0.284 246 N C -1.153 173.992 175.510 -0.608 0.000 1.303 246 N CA 0.482 53.352 53.050 -0.299 0.000 1.062 246 N CB -0.668 37.594 38.487 -0.376 0.000 1.389 246 N HN 0.385 nan 8.380 nan 0.000 0.538 247 W N -0.259 120.964 121.300 -0.128 0.000 2.957 247 W HA 0.327 4.987 4.660 0.000 0.000 0.336 247 W C -0.075 176.383 176.519 -0.102 0.000 1.087 247 W CA -1.001 56.334 57.345 -0.017 0.000 1.235 247 W CB 0.592 30.133 29.460 0.136 0.000 1.399 247 W HN -0.126 nan 8.180 nan 0.000 0.480 248 N N 1.301 120.104 118.700 0.173 0.000 2.293 248 N HA 0.162 4.902 4.740 0.000 0.000 0.253 248 N C 0.599 176.152 175.510 0.072 0.000 1.248 248 N CA 0.847 53.947 53.050 0.083 0.000 0.845 248 N CB 0.589 39.138 38.487 0.103 0.000 1.073 248 N HN 0.627 nan 8.380 nan 0.000 0.464 249 G N 0.214 109.039 108.800 0.042 0.000 2.621 249 G HA2 0.548 4.508 3.960 0.000 0.000 0.271 249 G HA3 0.548 4.508 3.960 0.000 0.000 0.271 249 G C -0.927 173.991 174.900 0.031 0.000 1.236 249 G CA -0.254 44.872 45.100 0.043 0.000 0.958 249 G HN 0.665 nan 8.290 nan 0.000 0.512 250 A N -0.704 122.130 122.820 0.024 0.000 2.330 250 A HA 0.828 5.148 4.320 0.000 0.000 0.313 250 A C 0.267 177.844 177.584 -0.011 0.000 1.124 250 A CA 0.101 52.138 52.037 0.000 0.000 0.774 250 A CB 1.458 20.473 19.000 0.025 0.000 1.198 250 A HN 1.411 nan 8.150 nan 0.000 0.465 251 G N -0.860 107.898 108.800 -0.070 0.000 2.788 251 G HA2 0.496 4.456 3.960 0.000 0.000 0.293 251 G HA3 0.496 4.456 3.960 0.000 0.000 0.293 251 G C -0.867 173.932 174.900 -0.170 0.000 1.305 251 G CA -0.384 44.671 45.100 -0.075 0.000 1.005 251 G HN 1.075 nan 8.290 nan 0.000 0.496 252 C N 1.300 120.524 119.300 -0.127 0.000 3.414 252 C HA 0.445 4.905 4.460 0.000 0.000 0.208 252 C C 0.344 175.293 174.990 -0.068 0.000 1.422 252 C CA -0.711 58.194 59.018 -0.189 0.000 1.437 252 C CB -2.256 25.328 27.740 -0.259 0.000 1.850 252 C HN 0.744 nan 8.230 nan 0.000 0.481 253 H N 1.840 120.846 119.070 -0.107 0.000 3.094 253 H HA 0.098 4.654 4.556 0.000 0.000 0.320 253 H C 0.504 175.784 175.328 -0.080 0.000 1.000 253 H CA 0.556 56.566 56.048 -0.063 0.000 1.413 253 H CB 0.677 30.432 29.762 -0.012 0.000 1.405 253 H HN 0.448 nan 8.280 nan 0.000 0.586 254 T N 4.762 119.350 114.554 0.056 0.000 2.792 254 T HA 0.161 4.511 4.350 0.000 0.000 0.280 254 T C 0.113 174.850 174.700 0.062 0.000 0.990 254 T CA -1.110 61.002 62.100 0.020 0.000 0.960 254 T CB 0.731 69.575 68.868 -0.041 0.000 0.939 254 T HN 0.525 nan 8.240 nan 0.000 0.439 255 N N 2.168 120.905 118.700 0.061 0.000 2.456 255 N HA 0.562 5.302 4.740 0.000 0.000 0.288 255 N C -1.280 174.300 175.510 0.117 0.000 1.059 255 N CA -0.452 52.615 53.050 0.027 0.000 0.946 255 N CB 1.362 39.730 38.487 -0.199 0.000 1.150 255 N HN 0.477 nan 8.380 nan 0.000 0.479 256 F N 1.045 120.848 119.950 -0.244 0.000 2.569 256 F HA 0.560 5.087 4.527 0.000 0.000 0.312 256 F C -0.840 174.824 175.800 -0.227 0.000 1.109 256 F CA -1.073 56.727 58.000 -0.334 0.000 0.919 256 F CB 1.262 39.990 39.000 -0.453 0.000 1.211 256 F HN 0.485 nan 8.300 nan 0.000 0.446 257 S N 2.506 117.895 115.700 -0.519 0.000 2.537 257 S HA 0.740 5.210 4.470 0.000 0.000 0.271 257 S C -0.930 173.307 174.600 -0.606 0.000 1.148 257 S CA -0.415 57.471 58.200 -0.524 0.000 0.868 257 S CB 1.409 64.535 63.200 -0.122 0.000 1.115 257 S HN 0.913 nan 8.310 nan 0.000 0.461 258 T N -0.460 113.769 114.554 -0.542 0.000 2.936 258 T HA 0.502 4.852 4.350 0.000 0.000 0.282 258 T C 1.063 175.524 174.700 -0.399 0.000 1.003 258 T CA -0.899 60.960 62.100 -0.401 0.000 1.005 258 T CB 1.355 70.041 68.868 -0.303 0.000 1.097 258 T HN 0.748 nan 8.240 nan 0.000 0.532 259 K N 0.304 120.487 120.400 -0.361 0.000 2.059 259 K HA -0.213 4.107 4.320 0.000 0.000 0.212 259 K C 2.468 178.888 176.600 -0.299 0.000 1.050 259 K CA 1.673 57.763 56.287 -0.328 0.000 0.927 259 K CB -0.941 31.453 32.500 -0.177 0.000 0.714 259 K HN 0.724 nan 8.250 nan 0.000 0.447 260 A N 1.122 123.737 122.820 -0.343 0.000 1.903 260 A HA -0.250 4.070 4.320 0.000 0.000 0.219 260 A C 2.144 179.511 177.584 -0.362 0.000 1.191 260 A CA 2.296 54.040 52.037 -0.488 0.000 0.638 260 A CB -0.560 17.945 19.000 -0.825 0.000 0.823 260 A HN 0.394 nan 8.150 nan 0.000 0.451 261 M N -1.685 117.754 119.600 -0.268 0.000 2.319 261 M HA -0.081 4.399 4.480 0.000 0.000 0.265 261 M C 2.352 178.601 176.300 -0.084 0.000 1.068 261 M CA 1.127 56.362 55.300 -0.109 0.000 1.118 261 M CB -0.220 32.322 32.600 -0.097 0.000 1.395 261 M HN 0.365 nan 8.290 nan 0.000 0.435 262 R N 0.142 120.552 120.500 -0.150 0.000 2.075 262 R HA 0.028 4.368 4.340 0.000 0.000 0.226 262 R C 0.562 176.813 176.300 -0.082 0.000 1.114 262 R CA 0.628 56.658 56.100 -0.117 0.000 0.972 262 R CB -0.073 30.091 30.300 -0.227 0.000 0.869 262 R HN 0.448 nan 8.270 nan 0.000 0.437 263 E N 0.932 121.068 120.200 -0.106 0.000 2.391 263 E HA -0.012 4.338 4.350 0.000 0.000 0.255 263 E C -0.327 176.256 176.600 -0.027 0.000 1.187 263 E CA -0.430 55.929 56.400 -0.068 0.000 0.941 263 E CB 0.492 30.140 29.700 -0.086 0.000 1.010 263 E HN -0.086 nan 8.360 nan 0.000 0.458 264 E N 1.622 121.816 120.200 -0.010 0.000 2.568 264 E HA -0.143 4.207 4.350 0.000 0.000 0.262 264 E C -0.375 176.245 176.600 0.034 0.000 0.961 264 E CA 0.578 56.984 56.400 0.010 0.000 0.945 264 E CB 0.000 29.706 29.700 0.008 0.000 0.924 264 E HN 0.442 nan 8.360 nan 0.000 0.467 265 N N 2.119 120.840 118.700 0.035 0.000 2.714 265 N HA -0.215 4.525 4.740 0.000 0.000 0.250 265 N C 0.853 176.427 175.510 0.108 0.000 1.117 265 N CA 0.853 53.934 53.050 0.051 0.000 0.719 265 N CB -1.212 37.300 38.487 0.042 0.000 1.081 265 N HN 0.635 nan 8.380 nan 0.000 0.557 266 G N 0.473 109.336 108.800 0.105 0.000 2.470 266 G HA2 -0.200 3.760 3.960 0.000 0.000 0.220 266 G HA3 -0.200 3.760 3.960 0.000 0.000 0.220 266 G C 1.593 176.593 174.900 0.166 0.000 1.121 266 G CA 0.853 46.056 45.100 0.171 0.000 0.766 266 G HN 0.360 nan 8.290 nan 0.000 0.553 267 L N 0.870 122.136 121.223 0.071 0.000 2.197 267 L HA -0.091 4.249 4.340 0.000 0.000 0.215 267 L C 2.489 179.360 176.870 0.003 0.000 1.095 267 L CA 2.261 57.117 54.840 0.027 0.000 0.764 267 L CB -0.436 41.622 42.059 -0.002 0.000 0.897 267 L HN 0.235 nan 8.230 nan 0.000 0.436 268 K N -1.372 119.017 120.400 -0.018 0.000 2.032 268 K HA -0.235 4.085 4.320 0.000 0.000 0.209 268 K C 2.125 178.606 176.600 -0.199 0.000 1.048 268 K CA 2.175 58.369 56.287 -0.156 0.000 0.927 268 K CB -0.383 31.945 32.500 -0.286 0.000 0.712 268 K HN 0.442 nan 8.250 nan 0.000 0.441 269 Y N 0.807 121.083 120.300 -0.040 0.000 2.263 269 Y HA -0.101 4.449 4.550 0.000 0.000 0.292 269 Y C 2.178 178.050 175.900 -0.047 0.000 1.130 269 Y CA 0.867 58.944 58.100 -0.038 0.000 1.179 269 Y CB -0.171 38.265 38.460 -0.039 0.000 0.998 269 Y HN 0.008 nan 8.280 nan 0.000 0.532 270 I N 0.272 120.907 120.570 0.108 0.000 2.118 270 I HA -0.357 3.813 4.170 0.000 0.000 0.241 270 I C 2.153 178.180 176.117 -0.149 0.000 1.070 270 I CA 1.800 63.101 61.300 0.001 0.000 1.327 270 I CB -0.350 37.679 38.000 0.049 0.000 1.034 270 I HN 0.247 nan 8.210 nan 0.000 0.405 271 E N 0.229 120.366 120.200 -0.104 0.000 2.153 271 E HA -0.237 4.113 4.350 0.000 0.000 0.194 271 E C 2.079 178.613 176.600 -0.109 0.000 0.988 271 E CA 1.016 57.346 56.400 -0.118 0.000 0.811 271 E CB 0.016 29.663 29.700 -0.089 0.000 0.746 271 E HN 0.453 nan 8.360 nan 0.000 0.466 272 E N -0.073 120.073 120.200 -0.090 0.000 2.051 272 E HA -0.159 4.191 4.350 0.000 0.000 0.192 272 E C 2.142 178.720 176.600 -0.038 0.000 0.991 272 E CA 1.534 57.895 56.400 -0.064 0.000 0.799 272 E CB 0.092 29.759 29.700 -0.056 0.000 0.748 272 E HN 0.208 nan 8.360 nan 0.000 0.449 273 S N 0.668 116.354 115.700 -0.022 0.000 2.406 273 S HA -0.087 4.383 4.470 0.000 0.000 0.228 273 S C 2.055 176.605 174.600 -0.084 0.000 1.020 273 S CA 0.546 58.757 58.200 0.019 0.000 0.965 273 S CB -0.343 62.957 63.200 0.167 0.000 0.798 273 S HN 0.167 nan 8.310 nan 0.000 0.488 274 I N 1.852 122.274 120.570 -0.246 0.000 2.208 274 I HA -0.200 3.970 4.170 0.000 0.000 0.245 274 I C 2.902 178.962 176.117 -0.095 0.000 1.097 274 I CA 1.643 62.831 61.300 -0.187 0.000 1.363 274 I CB -0.381 37.491 38.000 -0.214 0.000 1.051 274 I HN 0.270 nan 8.210 nan 0.000 0.413 275 E N 1.715 121.853 120.200 -0.103 0.000 2.038 275 E HA -0.245 4.105 4.350 0.000 0.000 0.195 275 E C 2.048 178.562 176.600 -0.143 0.000 1.000 275 E CA 1.779 58.110 56.400 -0.115 0.000 0.803 275 E CB -0.088 29.564 29.700 -0.081 0.000 0.750 275 E HN 0.300 nan 8.360 nan 0.000 0.448 276 K N -0.180 120.172 120.400 -0.080 0.000 2.103 276 K HA -0.105 4.215 4.320 0.000 0.000 0.207 276 K C 2.296 178.843 176.600 -0.088 0.000 1.048 276 K CA 1.302 57.560 56.287 -0.049 0.000 0.930 276 K CB -0.232 32.286 32.500 0.029 0.000 0.716 276 K HN 0.172 nan 8.250 nan 0.000 0.444 277 L N 1.046 122.201 121.223 -0.113 0.000 2.083 277 L HA -0.193 4.147 4.340 0.000 0.000 0.209 277 L C 2.563 179.098 176.870 -0.558 0.000 1.083 277 L CA 1.393 56.128 54.840 -0.176 0.000 0.752 277 L CB -0.588 41.492 42.059 0.036 0.000 0.899 277 L HN 0.293 nan 8.230 nan 0.000 0.433 278 S N -0.598 114.543 115.700 -0.931 0.000 2.419 278 S HA -0.210 4.260 4.470 0.000 0.000 0.233 278 S C 1.783 175.992 174.600 -0.652 0.000 1.016 278 S CA 0.979 58.278 58.200 -1.502 0.000 0.974 278 S CB -0.266 62.385 63.200 -0.914 0.000 0.786 278 S HN 0.351 nan 8.310 nan 0.000 0.492 279 K N 0.295 120.489 120.400 -0.344 0.000 2.444 279 K HA 0.293 4.613 4.320 0.000 0.000 0.193 279 K C 1.178 177.742 176.600 -0.060 0.000 1.024 279 K CA 0.102 56.297 56.287 -0.155 0.000 1.077 279 K CB 0.203 32.643 32.500 -0.101 0.000 0.833 279 K HN 0.224 nan 8.250 nan 0.000 0.517 280 R N -1.091 119.388 120.500 -0.036 0.000 2.615 280 R HA 0.072 4.412 4.340 0.000 0.000 0.448 280 R C 0.515 176.970 176.300 0.258 0.000 1.009 280 R CA -0.021 56.154 56.100 0.126 0.000 1.111 280 R CB 0.140 30.539 30.300 0.164 0.000 1.461 280 R HN 0.146 nan 8.270 nan 0.000 0.587 281 H N 0.857 119.982 119.070 0.092 0.000 2.265 281 H HA -0.188 4.369 4.556 0.000 0.000 0.295 281 H C 1.954 177.381 175.328 0.164 0.000 1.084 281 H CA 2.337 58.495 56.048 0.183 0.000 1.261 281 H CB 0.453 30.348 29.762 0.222 0.000 1.360 281 H HN 0.055 nan 8.280 nan 0.000 0.487 282 Q N -0.659 119.236 119.800 0.159 0.000 2.112 282 Q HA -0.217 4.123 4.340 0.000 0.000 0.206 282 Q C 2.168 178.190 176.000 0.036 0.000 0.987 282 Q CA 2.108 57.950 55.803 0.064 0.000 0.858 282 Q CB -0.765 28.038 28.738 0.109 0.000 0.905 282 Q HN 0.728 nan 8.270 nan 0.000 0.420 283 Y N -0.597 119.691 120.300 -0.020 0.000 2.224 283 Y HA -0.247 4.303 4.550 0.000 0.000 0.289 283 Y C 2.092 177.876 175.900 -0.195 0.000 1.146 283 Y CA 2.026 60.083 58.100 -0.071 0.000 1.182 283 Y CB -0.082 38.358 38.460 -0.033 0.000 0.983 283 Y HN 0.320 nan 8.280 nan 0.000 0.524 284 H N -0.835 118.147 119.070 -0.146 0.000 2.333 284 H HA -0.130 4.426 4.556 0.000 0.000 0.302 284 H C 2.223 177.046 175.328 -0.842 0.000 1.075 284 H CA 1.551 57.267 56.048 -0.553 0.000 1.348 284 H CB 0.086 29.533 29.762 -0.526 0.000 1.393 284 H HN 0.294 nan 8.280 nan 0.000 0.509 285 I N 1.168 121.462 120.570 -0.461 0.000 2.145 285 I HA -0.298 3.872 4.170 0.000 0.000 0.244 285 I C 2.515 178.522 176.117 -0.183 0.000 1.075 285 I CA 1.173 62.296 61.300 -0.296 0.000 1.332 285 I CB -1.028 36.822 38.000 -0.250 0.000 1.033 285 I HN 0.177 nan 8.210 nan 0.000 0.410 286 R N 0.158 120.532 120.500 -0.211 0.000 2.139 286 R HA -0.158 4.182 4.340 0.000 0.000 0.243 286 R C 1.960 178.154 176.300 -0.177 0.000 1.145 286 R CA 1.607 57.597 56.100 -0.183 0.000 0.976 286 R CB -0.161 29.999 30.300 -0.233 0.000 0.866 286 R HN 0.427 nan 8.270 nan 0.000 0.449 287 A N -1.298 121.373 122.820 -0.248 0.000 2.267 287 A HA 0.048 4.368 4.320 0.000 0.000 0.213 287 A C 0.969 178.689 177.584 0.226 0.000 1.192 287 A CA 0.083 52.058 52.037 -0.103 0.000 0.851 287 A CB 0.082 18.935 19.000 -0.244 0.000 0.881 287 A HN 0.380 nan 8.150 nan 0.000 0.494 288 Y N 0.308 120.575 120.300 -0.056 0.000 2.493 288 Y HA 0.216 4.766 4.550 0.000 0.000 0.275 288 Y C -0.119 175.770 175.900 -0.019 0.000 1.183 288 Y CA -0.183 57.905 58.100 -0.021 0.000 1.258 288 Y CB 0.355 38.822 38.460 0.012 0.000 1.108 288 Y HN 0.643 nan 8.280 nan 0.000 0.521 289 D N -3.207 117.272 120.400 0.131 0.000 2.706 289 D HA 0.128 4.768 4.640 0.000 0.000 0.227 289 D C -2.908 173.430 176.300 0.064 0.000 1.233 289 D CA -1.891 52.155 54.000 0.076 0.000 0.768 289 D CB 1.397 42.238 40.800 0.069 0.000 1.490 289 D HN -0.326 nan 8.370 nan 0.000 0.458 290 P HA 0.034 nan 4.420 nan 0.000 0.239 290 P C 0.151 177.481 177.300 0.049 0.000 1.184 290 P CA 0.621 63.764 63.100 0.073 0.000 0.760 290 P CB 0.200 31.959 31.700 0.099 0.000 0.884 291 K N -0.832 119.592 120.400 0.040 0.000 2.593 291 K HA 0.326 4.646 4.320 0.000 0.000 0.208 291 K C 0.919 177.529 176.600 0.017 0.000 1.051 291 K CA 0.210 56.513 56.287 0.026 0.000 1.111 291 K CB -0.233 32.282 32.500 0.025 0.000 0.849 291 K HN 0.022 nan 8.250 nan 0.000 0.479 292 G N 0.606 109.413 108.800 0.011 0.000 2.175 292 G HA2 -0.324 3.636 3.960 0.000 0.000 0.265 292 G HA3 -0.324 3.636 3.960 0.000 0.000 0.265 292 G C 0.688 175.583 174.900 -0.009 0.000 0.979 292 G CA 0.542 45.636 45.100 -0.010 0.000 0.663 292 G HN 0.595 nan 8.290 nan 0.000 0.533 293 G N -2.261 106.547 108.800 0.013 0.000 2.260 293 G HA2 -0.018 3.942 3.960 0.000 0.000 0.179 293 G HA3 -0.018 3.942 3.960 0.000 0.000 0.179 293 G C 0.954 175.872 174.900 0.031 0.000 1.002 293 G CA 0.475 45.587 45.100 0.021 0.000 0.677 293 G HN 0.900 nan 8.290 nan 0.000 0.486 294 L N 1.478 122.718 121.223 0.028 0.000 2.093 294 L HA 0.164 4.504 4.340 0.000 0.000 0.208 294 L C 2.342 179.234 176.870 0.038 0.000 1.085 294 L CA 2.276 57.135 54.840 0.031 0.000 0.755 294 L CB -0.531 41.542 42.059 0.024 0.000 0.904 294 L HN 0.197 nan 8.230 nan 0.000 0.435 295 D N -0.843 119.581 120.400 0.040 0.000 2.097 295 D HA -0.161 4.479 4.640 0.000 0.000 0.197 295 D C 1.934 178.266 176.300 0.053 0.000 0.984 295 D CA 0.841 54.868 54.000 0.045 0.000 0.826 295 D CB -0.153 40.675 40.800 0.047 0.000 0.973 295 D HN 0.184 nan 8.370 nan 0.000 0.460 296 N N 0.603 119.339 118.700 0.059 0.000 2.289 296 N HA -0.083 4.657 4.740 0.000 0.000 0.184 296 N C 1.566 177.118 175.510 0.069 0.000 1.016 296 N CA 0.877 53.968 53.050 0.070 0.000 0.872 296 N CB -0.111 38.428 38.487 0.085 0.000 0.973 296 N HN 0.080 nan 8.380 nan 0.000 0.433 297 A N 1.017 123.874 122.820 0.061 0.000 1.940 297 A HA -0.144 4.176 4.320 0.000 0.000 0.219 297 A C 2.189 179.813 177.584 0.066 0.000 1.176 297 A CA 1.218 53.291 52.037 0.061 0.000 0.631 297 A CB -0.381 18.650 19.000 0.053 0.000 0.814 297 A HN 0.323 nan 8.150 nan 0.000 0.446 298 R N -1.379 119.159 120.500 0.065 0.000 2.189 298 R HA -0.022 4.318 4.340 0.000 0.000 0.218 298 R C 2.366 178.712 176.300 0.077 0.000 1.074 298 R CA 1.264 57.406 56.100 0.070 0.000 0.991 298 R CB -0.148 30.189 30.300 0.061 0.000 0.883 298 R HN 0.624 nan 8.270 nan 0.000 0.457 299 R N 0.700 121.245 120.500 0.075 0.000 2.103 299 R HA 0.107 4.447 4.340 0.000 0.000 0.212 299 R C 0.261 176.615 176.300 0.090 0.000 1.107 299 R CA 0.293 56.441 56.100 0.079 0.000 1.025 299 R CB 0.222 30.566 30.300 0.074 0.000 0.929 299 R HN 0.039 nan 8.270 nan 0.000 0.456 300 L N 2.922 124.194 121.223 0.082 0.000 2.401 300 L HA 0.161 4.501 4.340 0.000 0.000 0.283 300 L C 0.372 177.266 176.870 0.041 0.000 1.151 300 L CA -0.089 54.794 54.840 0.071 0.000 0.942 300 L CB 1.185 43.295 42.059 0.085 0.000 1.283 300 L HN 0.394 nan 8.230 nan 0.000 0.442 301 T N -3.152 111.414 114.554 0.019 0.000 3.058 301 T HA 0.337 4.687 4.350 0.000 0.000 0.278 301 T C 1.239 175.741 174.700 -0.330 0.000 0.974 301 T CA 0.305 62.372 62.100 -0.055 0.000 0.893 301 T CB 1.088 70.020 68.868 0.107 0.000 1.138 301 T HN 0.667 nan 8.240 nan 0.000 0.529 302 G N 1.850 110.503 108.800 -0.245 0.000 2.812 302 G HA2 -0.211 3.749 3.960 0.000 0.000 0.219 302 G HA3 -0.211 3.749 3.960 0.000 0.000 0.219 302 G C 0.026 174.755 174.900 -0.284 0.000 1.275 302 G CA -0.130 44.752 45.100 -0.363 0.000 0.769 302 G HN 0.594 nan 8.290 nan 0.000 0.527 303 F N 1.802 121.767 119.950 0.026 0.000 2.480 303 F HA 0.474 5.001 4.527 0.000 0.000 0.319 303 F C 1.842 177.654 175.800 0.019 0.000 1.230 303 F CA 0.492 58.454 58.000 -0.063 0.000 1.285 303 F CB -0.035 38.885 39.000 -0.133 0.000 1.208 303 F HN 0.439 nan 8.300 nan 0.000 0.579 304 H N -1.025 118.160 119.070 0.192 0.000 2.791 304 H HA -0.189 4.367 4.556 0.000 0.000 0.302 304 H C -0.061 175.304 175.328 0.060 0.000 1.198 304 H CA 0.507 56.610 56.048 0.092 0.000 1.145 304 H CB -2.220 27.598 29.762 0.093 0.000 1.385 304 H HN 0.762 nan 8.280 nan 0.000 0.409 305 E N -0.737 119.521 120.200 0.097 0.000 2.252 305 E HA -0.182 4.168 4.350 0.000 0.000 0.218 305 E C 0.144 176.791 176.600 0.078 0.000 1.253 305 E CA 1.079 57.514 56.400 0.060 0.000 0.705 305 E CB -1.075 28.650 29.700 0.042 0.000 1.172 305 E HN 0.758 nan 8.360 nan 0.000 0.369 306 T N -2.855 111.739 114.554 0.068 0.000 2.906 306 T HA 0.673 5.023 4.350 0.000 0.000 0.295 306 T C 0.300 175.000 174.700 0.001 0.000 1.075 306 T CA -0.501 61.634 62.100 0.059 0.000 1.005 306 T CB 1.934 70.856 68.868 0.090 0.000 1.136 306 T HN 0.234 nan 8.240 nan 0.000 0.498 307 S N 1.831 117.529 115.700 -0.003 0.000 2.624 307 S HA 0.340 4.810 4.470 0.000 0.000 0.263 307 S C 0.165 174.747 174.600 -0.030 0.000 1.287 307 S CA -0.987 57.191 58.200 -0.037 0.000 0.990 307 S CB 0.230 63.404 63.200 -0.044 0.000 0.950 307 S HN 0.830 nan 8.310 nan 0.000 0.561 308 N N 0.227 118.893 118.700 -0.057 0.000 2.514 308 N HA 0.110 4.850 4.740 0.000 0.000 0.277 308 N C 0.898 176.435 175.510 0.046 0.000 1.126 308 N CA -0.264 52.761 53.050 -0.042 0.000 0.978 308 N CB 0.756 39.195 38.487 -0.079 0.000 1.106 308 N HN 0.802 nan 8.380 nan 0.000 0.461 309 I N 3.279 123.896 120.570 0.079 0.000 2.530 309 I HA -0.274 3.896 4.170 0.000 0.000 0.257 309 I C 1.134 177.409 176.117 0.263 0.000 1.179 309 I CA 0.998 62.394 61.300 0.160 0.000 1.440 309 I CB 0.104 38.167 38.000 0.104 0.000 1.087 309 I HN 0.512 nan 8.210 nan 0.000 0.440 310 N N 0.653 119.440 118.700 0.146 0.000 2.333 310 N HA -0.012 4.728 4.740 0.000 0.000 0.178 310 N C -0.215 175.318 175.510 0.038 0.000 1.018 310 N CA 0.756 53.882 53.050 0.127 0.000 0.882 310 N CB 0.030 38.552 38.487 0.058 0.000 0.984 310 N HN 0.381 nan 8.380 nan 0.000 0.434 311 D N 0.212 120.565 120.400 -0.079 0.000 2.308 311 D HA 0.126 4.766 4.640 0.000 0.000 0.242 311 D C -0.624 175.445 176.300 -0.385 0.000 1.059 311 D CA -0.513 53.374 54.000 -0.188 0.000 0.830 311 D CB 1.472 42.215 40.800 -0.094 0.000 1.161 311 D HN -0.059 nan 8.370 nan 0.000 0.494 312 F N 2.062 121.643 119.950 -0.616 0.000 2.418 312 F HA 0.278 4.805 4.527 0.000 0.000 0.341 312 F C 0.334 176.025 175.800 -0.183 0.000 1.120 312 F CA 0.296 58.035 58.000 -0.435 0.000 1.232 312 F CB 0.674 39.496 39.000 -0.295 0.000 1.175 312 F HN 0.325 nan 8.300 nan 0.000 0.569 313 S N 3.602 118.958 115.700 -0.573 0.000 2.547 313 S HA 0.892 5.362 4.470 0.000 0.000 0.270 313 S C -1.238 173.120 174.600 -0.403 0.000 1.150 313 S CA -0.605 57.436 58.200 -0.264 0.000 0.850 313 S CB 1.233 64.336 63.200 -0.162 0.000 1.118 313 S HN 1.141 nan 8.310 nan 0.000 0.461 314 A N 0.224 122.968 122.820 -0.126 0.000 2.566 314 A HA 1.075 5.395 4.320 0.000 0.000 0.292 314 A C -0.047 177.512 177.584 -0.042 0.000 1.112 314 A CA -0.503 51.482 52.037 -0.086 0.000 0.707 314 A CB 1.412 20.424 19.000 0.020 0.000 1.302 314 A HN 2.251 nan 8.150 nan 0.000 0.409 315 G N -0.943 107.837 108.800 -0.035 0.000 2.556 315 G HA2 0.575 4.535 3.960 0.000 0.000 0.294 315 G HA3 0.575 4.535 3.960 0.000 0.000 0.294 315 G C -1.376 173.512 174.900 -0.019 0.000 1.516 315 G CA -0.348 44.737 45.100 -0.026 0.000 0.824 315 G HN 1.196 nan 8.290 nan 0.000 0.535 316 V N 1.422 121.326 119.914 -0.017 0.000 2.555 316 V HA 0.439 4.559 4.120 0.000 0.000 0.286 316 V C 1.528 177.615 176.094 -0.012 0.000 1.044 316 V CA 0.756 63.047 62.300 -0.015 0.000 1.026 316 V CB 0.761 32.573 31.823 -0.017 0.000 0.981 316 V HN 2.461 nan 8.190 nan 0.000 0.480 317 A N 3.926 126.742 122.820 -0.007 0.000 2.550 317 A HA -0.226 4.094 4.320 0.000 0.000 0.298 317 A C 0.623 178.203 177.584 -0.005 0.000 1.485 317 A CA 1.135 53.172 52.037 0.000 0.000 0.780 317 A CB -1.587 17.415 19.000 0.003 0.000 1.045 317 A HN 0.930 nan 8.150 nan 0.000 0.423 318 N N -0.023 118.669 118.700 -0.013 0.000 2.527 318 N HA 0.308 5.048 4.740 0.000 0.000 0.236 318 N C 1.172 176.666 175.510 -0.026 0.000 0.999 318 N CA -0.794 52.243 53.050 -0.022 0.000 0.935 318 N CB 0.428 38.895 38.487 -0.033 0.000 1.132 318 N HN 0.336 nan 8.380 nan 0.000 0.511 319 R N 1.962 122.451 120.500 -0.018 0.000 2.152 319 R HA -0.012 4.329 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 0.979 57.072 56.100 -0.013 0.000 0.981 319 R CB -0.383 29.915 30.300 -0.004 0.000 0.870 319 R HN 0.547 nan 8.270 nan 0.000 0.451 320 G N -0.193 108.590 108.800 -0.029 0.000 3.141 320 G HA2 0.295 4.255 3.960 0.000 0.000 0.218 320 G HA3 0.295 4.255 3.960 0.000 0.000 0.218 320 G C 0.218 175.082 174.900 -0.060 0.000 1.170 320 G CA 0.268 45.347 45.100 -0.036 0.000 0.769 320 G HN 0.324 nan 8.290 nan 0.000 0.546 321 A N -0.408 122.367 122.820 -0.076 0.000 2.282 321 A HA 0.681 5.001 4.320 0.000 0.000 0.319 321 A C 1.503 178.998 177.584 -0.148 0.000 1.121 321 A CA 0.009 51.974 52.037 -0.120 0.000 0.836 321 A CB 1.058 19.988 19.000 -0.118 0.000 1.146 321 A HN 0.080 nan 8.150 nan 0.000 0.494 322 S N -0.215 115.334 115.700 -0.251 0.000 2.382 322 S HA -0.001 4.469 4.470 0.000 0.000 0.228 322 S C 0.651 175.134 174.600 -0.194 0.000 1.027 322 S CA 1.070 59.110 58.200 -0.267 0.000 0.991 322 S CB -0.246 62.606 63.200 -0.579 0.000 0.823 322 S HN 0.540 nan 8.310 nan 0.000 0.469 323 I N 0.829 121.262 120.570 -0.228 0.000 2.545 323 I HA 0.452 4.622 4.170 0.000 0.000 0.292 323 I C -0.098 176.015 176.117 -0.006 0.000 1.040 323 I CA -0.513 60.775 61.300 -0.021 0.000 1.068 323 I CB 1.817 39.843 38.000 0.043 0.000 1.251 323 I HN 0.046 nan 8.210 nan 0.000 0.424 324 R N 5.961 126.500 120.500 0.065 0.000 2.437 324 R HA 0.667 5.007 4.340 0.000 0.000 0.310 324 R C -1.320 175.039 176.300 0.099 0.000 0.955 324 R CA -0.596 55.531 56.100 0.044 0.000 0.851 324 R CB 1.532 31.839 30.300 0.012 0.000 1.161 324 R HN 0.570 nan 8.270 nan 0.000 0.446 325 I N 6.870 127.469 120.570 0.047 0.000 2.312 325 I HA 0.282 4.452 4.170 0.000 0.000 0.291 325 I C -1.965 174.135 176.117 -0.027 0.000 1.031 325 I CA -2.468 58.842 61.300 0.016 0.000 1.293 325 I CB 1.543 39.538 38.000 -0.008 0.000 1.403 325 I HN 0.418 nan 8.210 nan 0.000 0.484 326 P HA 0.012 nan 4.420 nan 0.000 0.265 326 P C 0.642 177.910 177.300 -0.052 0.000 1.187 326 P CA -0.078 62.985 63.100 -0.061 0.000 0.766 326 P CB 0.626 32.242 31.700 -0.141 0.000 0.820 327 R N 2.058 122.550 120.500 -0.014 0.000 2.112 327 R HA -0.196 4.144 4.340 0.000 0.000 0.242 327 R C 1.938 178.227 176.300 -0.018 0.000 1.137 327 R CA 2.694 58.787 56.100 -0.011 0.000 0.944 327 R CB -0.991 29.312 30.300 0.004 0.000 0.857 327 R HN 0.634 nan 8.270 nan 0.000 0.435 328 T N -1.929 112.618 114.554 -0.011 0.000 3.035 328 T HA -0.005 4.345 4.350 0.000 0.000 0.268 328 T C 1.835 176.516 174.700 -0.033 0.000 1.109 328 T CA 1.014 63.109 62.100 -0.007 0.000 1.119 328 T CB -0.021 68.859 68.868 0.019 0.000 0.900 328 T HN 0.064 nan 8.240 nan 0.000 0.503 329 V N 1.592 121.455 119.914 -0.085 0.000 2.379 329 V HA 0.074 4.194 4.120 0.000 0.000 0.245 329 V C 3.070 179.122 176.094 -0.069 0.000 1.044 329 V CA 1.760 63.986 62.300 -0.122 0.000 1.036 329 V CB -1.323 30.335 31.823 -0.274 0.000 0.664 329 V HN 0.669 nan 8.190 nan 0.000 0.453 330 G N -0.696 108.071 108.800 -0.056 0.000 2.418 330 G HA2 -0.243 3.717 3.960 0.000 0.000 0.217 330 G HA3 -0.243 3.717 3.960 0.000 0.000 0.217 330 G C 1.446 176.333 174.900 -0.022 0.000 1.158 330 G CA 0.645 45.724 45.100 -0.034 0.000 0.771 330 G HN 0.470 nan 8.290 nan 0.000 0.545 331 Q N 0.746 120.535 119.800 -0.017 0.000 1.985 331 Q HA -0.135 4.205 4.340 0.000 0.000 0.207 331 Q C 2.215 178.211 176.000 -0.006 0.000 0.996 331 Q CA 1.669 57.467 55.803 -0.008 0.000 0.851 331 Q CB -0.552 28.185 28.738 -0.002 0.000 0.921 331 Q HN 0.648 nan 8.270 nan 0.000 0.418 332 E N 0.553 120.750 120.200 -0.006 0.000 2.489 332 E HA 0.018 4.368 4.350 0.000 0.000 0.193 332 E C -0.198 176.401 176.600 -0.002 0.000 1.057 332 E CA -0.166 56.234 56.400 -0.000 0.000 0.866 332 E CB 0.098 29.802 29.700 0.007 0.000 0.916 332 E HN 0.251 nan 8.360 nan 0.000 0.500 333 K N 0.562 120.957 120.400 -0.008 0.000 3.130 333 K HA -0.257 4.063 4.320 0.000 0.000 0.282 333 K C -0.454 176.149 176.600 0.004 0.000 1.145 333 K CA 1.151 57.435 56.287 -0.005 0.000 0.831 333 K CB -1.885 30.614 32.500 -0.002 0.000 1.226 333 K HN 0.296 nan 8.250 nan 0.000 0.478 334 K N -2.173 118.226 120.400 -0.002 0.000 2.575 334 K HA 0.724 5.044 4.320 0.000 0.000 0.279 334 K C 0.271 176.867 176.600 -0.007 0.000 0.969 334 K CA -0.651 55.638 56.287 0.004 0.000 0.868 334 K CB 2.324 34.829 32.500 0.008 0.000 1.457 334 K HN 0.063 nan 8.250 nan 0.000 0.426 335 G N 0.177 108.981 108.800 0.008 0.000 1.894 335 G HA2 0.088 4.048 3.960 0.000 0.000 0.076 335 G HA3 0.088 4.048 3.960 0.000 0.000 0.076 335 G C -1.770 173.198 174.900 0.112 0.000 0.954 335 G CA 0.019 45.148 45.100 0.047 0.000 1.214 335 G HN 1.206 nan 8.290 nan 0.000 0.409 336 Y N -0.509 119.826 120.300 0.059 0.000 2.670 336 Y HA 0.808 5.358 4.550 0.000 0.000 0.334 336 Y C -0.729 175.273 175.900 0.169 0.000 1.185 336 Y CA -1.770 56.358 58.100 0.046 0.000 1.053 336 Y CB 0.684 39.144 38.460 -0.001 0.000 1.298 336 Y HN 1.258 nan 8.280 nan 0.000 0.459 337 F N -0.642 119.429 119.950 0.201 0.000 2.618 337 F HA 0.780 5.307 4.527 0.000 0.000 0.332 337 F C -0.807 175.212 175.800 0.365 0.000 1.061 337 F CA -1.247 56.850 58.000 0.161 0.000 0.974 337 F CB 2.153 41.217 39.000 0.107 0.000 1.310 337 F HN 0.697 nan 8.300 nan 0.000 0.491 338 E N 1.430 121.844 120.200 0.358 0.000 2.155 338 E HA 0.124 4.474 4.350 0.000 0.000 0.264 338 E C -1.697 175.034 176.600 0.219 0.000 0.886 338 E CA -0.734 55.797 56.400 0.218 0.000 0.752 338 E CB 1.039 30.853 29.700 0.190 0.000 1.133 338 E HN 0.680 nan 8.360 nan 0.000 0.414 339 D N 4.129 124.635 120.400 0.177 0.000 2.339 339 D HA 0.087 4.727 4.640 0.000 0.000 0.241 339 D C 0.308 176.636 176.300 0.047 0.000 1.183 339 D CA -0.062 54.057 54.000 0.199 0.000 0.859 339 D CB 0.592 41.564 40.800 0.286 0.000 1.067 339 D HN 0.470 nan 8.370 nan 0.000 0.484 340 R N 2.910 123.386 120.500 -0.041 0.000 2.335 340 R HA 0.166 4.506 4.340 0.000 0.000 0.223 340 R C 1.470 177.801 176.300 0.051 0.000 0.940 340 R CA -0.001 55.977 56.100 -0.203 0.000 1.086 340 R CB 0.614 30.695 30.300 -0.364 0.000 1.073 340 R HN 0.262 nan 8.270 nan 0.000 0.504 341 R N 0.633 121.224 120.500 0.152 0.000 2.112 341 R HA 0.063 4.403 4.340 0.000 0.000 0.216 341 R C -1.683 174.759 176.300 0.237 0.000 1.080 341 R CA 0.008 56.265 56.100 0.262 0.000 0.996 341 R CB -0.874 29.689 30.300 0.438 0.000 0.902 341 R HN 0.109 nan 8.270 nan 0.000 0.449 342 P HA -0.026 nan 4.420 nan 0.000 0.268 342 P C -0.344 176.927 177.300 -0.049 0.000 1.204 342 P CA 0.398 63.368 63.100 -0.218 0.000 0.768 342 P CB 1.194 32.554 31.700 -0.567 0.000 0.842 343 S N 2.750 118.444 115.700 -0.011 0.000 2.585 343 S HA 0.295 4.765 4.470 0.000 0.000 0.273 343 S C 1.616 176.170 174.600 -0.076 0.000 1.339 343 S CA 0.055 58.252 58.200 -0.004 0.000 1.028 343 S CB 0.140 63.358 63.200 0.031 0.000 0.906 343 S HN 0.439 nan 8.310 nan 0.000 0.528 344 A N 3.177 125.964 122.820 -0.055 0.000 2.076 344 A HA -0.120 4.200 4.320 0.000 0.000 0.220 344 A C 1.631 179.122 177.584 -0.154 0.000 1.160 344 A CA 1.767 53.744 52.037 -0.099 0.000 0.653 344 A CB -0.757 18.250 19.000 0.010 0.000 0.801 344 A HN 0.959 nan 8.150 nan 0.000 0.455 345 N N -0.100 118.563 118.700 -0.062 0.000 2.238 345 N HA 0.043 4.783 4.740 0.000 0.000 0.222 345 N C 0.432 175.889 175.510 -0.088 0.000 1.133 345 N CA 0.358 53.382 53.050 -0.044 0.000 0.854 345 N CB -1.634 36.913 38.487 0.099 0.000 1.041 345 N HN 0.539 nan 8.380 nan 0.000 0.510 346 C N -0.445 118.765 119.300 -0.150 0.000 2.705 346 C HA 0.378 4.838 4.460 0.000 0.000 0.382 346 C C 0.584 175.461 174.990 -0.189 0.000 1.322 346 C CA -1.205 57.740 59.018 -0.121 0.000 2.290 346 C CB 0.157 27.795 27.740 -0.171 0.000 2.650 346 C HN 0.360 nan 8.230 nan 0.000 0.695 347 D N 2.387 122.763 120.400 -0.041 0.000 2.280 347 D HA 0.307 4.947 4.640 0.000 0.000 0.243 347 D C -1.067 175.158 176.300 -0.125 0.000 1.129 347 D CA -2.166 51.858 54.000 0.039 0.000 0.848 347 D CB 1.430 42.443 40.800 0.355 0.000 1.107 347 D HN 0.419 nan 8.370 nan 0.000 0.471 348 P HA -0.141 nan 4.420 nan 0.000 0.218 348 P C 1.617 178.780 177.300 -0.228 0.000 1.149 348 P CA 0.924 63.770 63.100 -0.424 0.000 0.817 348 P CB 0.015 31.337 31.700 -0.630 0.000 0.785 349 F N 0.736 120.736 119.950 0.083 0.000 2.091 349 F HA -0.194 4.333 4.527 0.000 0.000 0.299 349 F C 2.955 178.778 175.800 0.038 0.000 1.103 349 F CA 1.425 59.480 58.000 0.091 0.000 1.228 349 F CB -1.072 38.051 39.000 0.204 0.000 0.984 349 F HN 0.008 nan 8.300 nan 0.000 0.477 350 S N 0.020 115.866 115.700 0.245 0.000 2.382 350 S HA -0.132 4.338 4.470 0.000 0.000 0.228 350 S C 2.036 176.702 174.600 0.109 0.000 1.027 350 S CA 1.277 59.570 58.200 0.155 0.000 0.991 350 S CB -0.498 62.786 63.200 0.141 0.000 0.823 350 S HN 0.104 nan 8.310 nan 0.000 0.469 351 V N 1.944 121.876 119.914 0.029 0.000 2.323 351 V HA -0.119 4.001 4.120 0.000 0.000 0.244 351 V C 2.952 179.021 176.094 -0.042 0.000 1.041 351 V CA 2.119 64.415 62.300 -0.007 0.000 1.025 351 V CB -1.491 30.154 31.823 -0.296 0.000 0.656 351 V HN 0.826 nan 8.190 nan 0.000 0.451 352 T N -1.453 112.954 114.554 -0.244 0.000 2.708 352 T HA -0.282 4.068 4.350 0.000 0.000 0.266 352 T C 1.761 176.400 174.700 -0.103 0.000 1.037 352 T CA 1.802 63.609 62.100 -0.488 0.000 1.146 352 T CB -0.438 67.873 68.868 -0.928 0.000 0.865 352 T HN 0.573 nan 8.240 nan 0.000 0.435 353 E N 1.735 121.950 120.200 0.025 0.000 2.049 353 E HA -0.198 4.152 4.350 0.000 0.000 0.198 353 E C 2.547 179.240 176.600 0.155 0.000 1.007 353 E CA 1.303 57.769 56.400 0.110 0.000 0.809 353 E CB -0.565 29.210 29.700 0.125 0.000 0.749 353 E HN 0.611 nan 8.360 nan 0.000 0.450 354 A N 0.991 123.910 122.820 0.165 0.000 1.948 354 A HA -0.211 4.109 4.320 0.000 0.000 0.220 354 A C 2.245 180.021 177.584 0.320 0.000 1.177 354 A CA 1.512 53.663 52.037 0.190 0.000 0.636 354 A CB -0.739 18.269 19.000 0.013 0.000 0.815 354 A HN 0.351 nan 8.150 nan 0.000 0.449 355 L N -0.590 120.828 121.223 0.326 0.000 2.027 355 L HA -0.169 4.171 4.340 0.000 0.000 0.206 355 L C 2.473 179.480 176.870 0.229 0.000 1.074 355 L CA 0.769 55.795 54.840 0.310 0.000 0.745 355 L CB -0.454 41.609 42.059 0.007 0.000 0.898 355 L HN 0.317 nan 8.230 nan 0.000 0.433 356 I N 0.007 120.681 120.570 0.173 0.000 2.099 356 I HA -0.305 3.865 4.170 0.000 0.000 0.239 356 I C 2.699 178.952 176.117 0.227 0.000 1.066 356 I CA 1.571 63.006 61.300 0.225 0.000 1.324 356 I CB -1.236 36.887 38.000 0.206 0.000 1.037 356 I HN 0.279 nan 8.210 nan 0.000 0.401 357 R N -0.074 120.552 120.500 0.209 0.000 2.113 357 R HA -0.190 4.150 4.340 0.000 0.000 0.244 357 R C 2.278 178.697 176.300 0.198 0.000 1.142 357 R CA 2.302 58.521 56.100 0.199 0.000 0.953 357 R CB -0.634 29.785 30.300 0.199 0.000 0.860 357 R HN 0.393 nan 8.270 nan 0.000 0.438 358 T N -0.433 114.268 114.554 0.246 0.000 2.851 358 T HA -0.077 4.273 4.350 0.000 0.000 0.262 358 T C 1.930 176.768 174.700 0.229 0.000 1.043 358 T CA 1.071 63.315 62.100 0.239 0.000 1.140 358 T CB -0.047 69.056 68.868 0.392 0.000 0.872 358 T HN 0.363 nan 8.240 nan 0.000 0.446 359 C N 0.218 119.699 119.300 0.302 0.000 2.512 359 C HA 0.329 4.789 4.460 0.000 0.000 0.276 359 C C 2.180 177.331 174.990 0.268 0.000 1.368 359 C CA 0.029 59.241 59.018 0.323 0.000 1.755 359 C CB -0.703 27.364 27.740 0.545 0.000 2.008 359 C HN 0.364 nan 8.230 nan 0.000 0.511 360 L N -0.904 120.469 121.223 0.251 0.000 2.624 360 L HA 0.338 4.678 4.340 0.000 0.000 0.222 360 L C 1.475 178.426 176.870 0.134 0.000 1.046 360 L CA 1.263 56.218 54.840 0.193 0.000 0.872 360 L CB -0.268 41.921 42.059 0.216 0.000 1.190 360 L HN 0.153 nan 8.230 nan 0.000 0.487 361 L N -0.468 120.838 121.223 0.138 0.000 2.741 361 L HA 0.220 4.560 4.340 0.000 0.000 0.237 361 L C 0.034 176.970 176.870 0.110 0.000 1.178 361 L CA -0.137 54.773 54.840 0.118 0.000 0.973 361 L CB -0.694 41.447 42.059 0.137 0.000 1.255 361 L HN 0.308 nan 8.230 nan 0.000 0.498 362 N N 1.022 119.787 118.700 0.109 0.000 2.685 362 N HA -0.224 4.516 4.740 0.000 0.000 0.251 362 N C -0.210 175.354 175.510 0.090 0.000 1.020 362 N CA 0.506 53.608 53.050 0.087 0.000 0.762 362 N CB -0.873 37.646 38.487 0.054 0.000 0.958 362 N HN 0.564 nan 8.380 nan 0.000 0.539 363 E N 0.140 120.424 120.200 0.140 0.000 2.390 363 E HA 0.274 4.624 4.350 0.000 0.000 0.261 363 E C 0.728 177.413 176.600 0.142 0.000 1.076 363 E CA 0.433 56.975 56.400 0.238 0.000 0.905 363 E CB 0.731 30.630 29.700 0.331 0.000 0.984 363 E HN 0.378 nan 8.360 nan 0.000 0.427 364 T N -1.725 112.946 114.554 0.195 0.000 2.696 364 T HA 0.749 5.099 4.350 0.000 0.000 0.291 364 T C 0.290 174.968 174.700 -0.037 0.000 1.095 364 T CA -0.447 61.673 62.100 0.033 0.000 1.026 364 T CB 1.758 70.653 68.868 0.044 0.000 1.390 364 T HN 0.838 nan 8.240 nan 0.000 0.513 365 G N 0.118 108.872 108.800 -0.077 0.000 2.549 365 G HA2 0.028 3.988 3.960 0.000 0.000 0.404 365 G HA3 0.028 3.988 3.960 0.000 0.000 0.404 365 G C -0.804 174.029 174.900 -0.110 0.000 1.292 365 G CA 0.023 45.054 45.100 -0.115 0.000 0.935 365 G HN 0.756 nan 8.290 nan 0.000 0.512 366 D N 0.752 121.113 120.400 -0.066 0.000 2.395 366 D HA 0.322 4.962 4.640 0.000 0.000 0.213 366 D C 0.654 177.022 176.300 0.113 0.000 1.110 366 D CA 0.776 54.807 54.000 0.053 0.000 0.835 366 D CB 0.959 41.783 40.800 0.039 0.000 0.965 366 D HN 0.531 nan 8.370 nan 0.000 0.505 367 E N 0.556 120.755 120.200 -0.001 0.000 2.372 367 E HA 0.267 4.617 4.350 0.000 0.000 0.279 367 E C -2.587 173.987 176.600 -0.043 0.000 0.946 367 E CA -1.892 54.539 56.400 0.052 0.000 0.769 367 E CB 2.562 32.246 29.700 -0.027 0.000 1.230 367 E HN -0.209 nan 8.360 nan 0.000 0.442 368 P HA 0.056 nan 4.420 nan 0.000 0.267 368 P C -0.671 176.662 177.300 0.056 0.000 1.209 368 P CA 0.153 63.332 63.100 0.131 0.000 0.763 368 P CB 0.087 31.923 31.700 0.227 0.000 0.816 369 F N 1.758 121.755 119.950 0.077 0.000 2.602 369 F HA 0.026 4.553 4.527 0.000 0.000 0.367 369 F C 1.673 177.478 175.800 0.008 0.000 1.126 369 F CA 0.812 58.787 58.000 -0.041 0.000 1.321 369 F CB 0.273 39.152 39.000 -0.203 0.000 1.094 369 F HN 0.303 nan 8.300 nan 0.000 0.594 370 Q N 1.797 121.672 119.800 0.123 0.000 2.205 370 Q HA 0.471 4.811 4.340 0.000 0.000 0.249 370 Q C -1.129 174.855 176.000 -0.027 0.000 0.948 370 Q CA -0.491 55.400 55.803 0.147 0.000 0.895 370 Q CB 1.766 30.570 28.738 0.110 0.000 1.249 370 Q HN 0.598 nan 8.270 nan 0.000 0.458 371 Y N -0.844 119.510 120.300 0.091 0.000 3.323 371 Y HA 0.466 5.016 4.550 0.000 0.000 0.285 371 Y C -0.263 175.662 175.900 0.043 0.000 1.897 371 Y CA -0.919 57.217 58.100 0.061 0.000 0.959 371 Y CB 0.820 39.310 38.460 0.050 0.000 1.453 371 Y HN 0.290 nan 8.280 nan 0.000 0.602 372 K N 0.000 120.551 120.400 0.252 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.365 56.287 0.130 0.000 0.838 372 K CB 0.000 32.556 32.500 0.094 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543