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_K 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 0.000 174.765 174.700 0.108 0.000 1.109 3 T CA 0.000 62.206 62.100 0.176 0.000 1.349 3 T CB 0.000 68.955 68.868 0.146 0.000 0.612 4 S N 1.845 117.520 115.700 -0.043 0.000 2.560 4 S HA 0.600 5.070 4.470 0.000 0.000 0.284 4 S C 1.856 176.403 174.600 -0.088 0.000 1.327 4 S CA 0.131 58.293 58.200 -0.062 0.000 1.055 4 S CB 1.056 64.200 63.200 -0.093 0.000 0.868 4 S HN 0.829 nan 8.310 nan 0.000 0.506 5 A N 4.026 126.868 122.820 0.037 0.000 1.908 5 A HA -0.047 4.273 4.320 0.000 0.000 0.218 5 A C 2.412 180.007 177.584 0.020 0.000 1.181 5 A CA 2.086 54.195 52.037 0.119 0.000 0.627 5 A CB -1.487 17.557 19.000 0.075 0.000 0.818 5 A HN 1.000 nan 8.150 nan 0.000 0.445 6 S N 0.596 116.262 115.700 -0.056 0.000 2.402 6 S HA -0.151 4.319 4.470 0.000 0.000 0.229 6 S C 2.183 176.705 174.600 -0.130 0.000 1.021 6 S CA 1.474 59.627 58.200 -0.078 0.000 0.974 6 S CB -0.517 62.630 63.200 -0.089 0.000 0.800 6 S HN 0.925 nan 8.310 nan 0.000 0.484 7 S N 1.825 117.389 115.700 -0.226 0.000 2.442 7 S HA -0.151 4.319 4.470 0.000 0.000 0.236 7 S C 1.318 175.730 174.600 -0.314 0.000 1.007 7 S CA 0.835 58.861 58.200 -0.290 0.000 0.965 7 S CB -0.673 62.326 63.200 -0.334 0.000 0.773 7 S HN 0.636 nan 8.310 nan 0.000 0.504 8 H N 0.814 119.876 119.070 -0.013 0.000 2.539 8 H HA 0.393 4.949 4.556 0.000 0.000 0.267 8 H C 0.644 175.965 175.328 -0.012 0.000 0.982 8 H CA -0.109 55.935 56.048 -0.005 0.000 1.146 8 H CB -0.241 29.522 29.762 0.001 0.000 1.382 8 H HN 0.404 nan 8.280 nan 0.000 0.577 9 L N 1.436 122.683 121.223 0.040 0.000 2.473 9 L HA -0.003 4.337 4.340 0.000 0.000 0.268 9 L C 1.357 178.235 176.870 0.014 0.000 1.215 9 L CA -0.192 54.661 54.840 0.022 0.000 0.823 9 L CB 0.363 42.417 42.059 -0.009 0.000 1.099 9 L HN 0.116 nan 8.230 nan 0.000 0.483 10 N N 1.744 120.455 118.700 0.018 0.000 2.400 10 N HA -0.044 4.696 4.740 0.000 0.000 0.267 10 N C 0.537 176.052 175.510 0.008 0.000 1.208 10 N CA -0.019 53.042 53.050 0.018 0.000 0.951 10 N CB 0.763 39.266 38.487 0.025 0.000 1.227 10 N HN 0.429 nan 8.380 nan 0.000 0.488 11 K N 2.709 123.103 120.400 -0.010 0.000 2.211 11 K HA -0.031 4.289 4.320 0.000 0.000 0.203 11 K C 1.718 178.313 176.600 -0.008 0.000 1.050 11 K CA 0.673 56.944 56.287 -0.027 0.000 0.945 11 K CB -0.557 31.906 32.500 -0.062 0.000 0.732 11 K HN 0.641 nan 8.250 nan 0.000 0.451 12 G N 1.254 110.055 108.800 0.001 0.000 2.432 12 G HA2 -0.206 3.754 3.960 0.000 0.000 0.219 12 G HA3 -0.206 3.754 3.960 0.000 0.000 0.219 12 G C 1.673 176.586 174.900 0.022 0.000 1.135 12 G CA 0.402 45.505 45.100 0.005 0.000 0.767 12 G HN 0.224 nan 8.290 nan 0.000 0.550 13 I N 0.120 120.717 120.570 0.045 0.000 2.202 13 I HA -0.145 4.025 4.170 0.000 0.000 0.242 13 I C 2.758 178.992 176.117 0.194 0.000 1.091 13 I CA 1.292 62.653 61.300 0.102 0.000 1.368 13 I CB -0.176 37.896 38.000 0.120 0.000 1.058 13 I HN 0.127 nan 8.210 nan 0.000 0.410 14 K N 0.484 120.962 120.400 0.129 0.000 2.044 14 K HA -0.313 4.007 4.320 0.000 0.000 0.210 14 K C 2.239 178.915 176.600 0.126 0.000 1.049 14 K CA 1.851 58.214 56.287 0.126 0.000 0.927 14 K CB -0.119 32.396 32.500 0.025 0.000 0.713 14 K HN 0.099 nan 8.250 nan 0.000 0.443 15 Q N 0.831 120.665 119.800 0.058 0.000 2.112 15 Q HA -0.138 4.202 4.340 0.000 0.000 0.206 15 Q C 1.974 177.988 176.000 0.023 0.000 0.987 15 Q CA 1.652 57.472 55.803 0.027 0.000 0.858 15 Q CB -0.514 28.224 28.738 -0.001 0.000 0.905 15 Q HN 0.207 nan 8.270 nan 0.000 0.420 16 V N -0.124 119.790 119.914 0.000 0.000 2.287 16 V HA -0.297 3.823 4.120 0.000 0.000 0.248 16 V C 1.884 177.906 176.094 -0.120 0.000 1.053 16 V CA 2.129 64.371 62.300 -0.096 0.000 1.027 16 V CB -0.679 31.026 31.823 -0.197 0.000 0.646 16 V HN 0.402 nan 8.190 nan 0.000 0.447 17 Y N -1.774 118.522 120.300 -0.008 0.000 2.220 17 Y HA -0.141 4.409 4.550 0.000 0.000 0.291 17 Y C 2.508 178.407 175.900 -0.001 0.000 1.129 17 Y CA 1.087 59.185 58.100 -0.003 0.000 1.161 17 Y CB -0.367 38.091 38.460 -0.003 0.000 0.997 17 Y HN 0.134 nan 8.280 nan 0.000 0.522 18 M N -0.351 119.340 119.600 0.151 0.000 2.539 18 M HA -0.101 4.379 4.480 0.000 0.000 0.261 18 M C 1.464 177.793 176.300 0.049 0.000 1.069 18 M CA 1.239 56.590 55.300 0.085 0.000 1.081 18 M CB -1.268 31.366 32.600 0.056 0.000 1.412 18 M HN 0.283 nan 8.290 nan 0.000 0.482 19 S N -0.864 114.854 115.700 0.030 0.000 2.574 19 S HA 0.365 4.835 4.470 0.000 0.000 0.242 19 S C 0.310 174.914 174.600 0.006 0.000 0.982 19 S CA -0.547 57.659 58.200 0.010 0.000 0.977 19 S CB -0.434 62.763 63.200 -0.005 0.000 0.814 19 S HN 0.307 nan 8.310 nan 0.000 0.464 20 L N 2.419 123.655 121.223 0.021 0.000 2.367 20 L HA 0.392 4.732 4.340 0.000 0.000 0.275 20 L C -2.256 174.631 176.870 0.027 0.000 1.129 20 L CA -2.009 52.843 54.840 0.020 0.000 0.839 20 L CB 0.022 42.105 42.059 0.040 0.000 1.133 20 L HN 0.054 nan 8.230 nan 0.000 0.453 21 P HA -0.017 nan 4.420 nan 0.000 0.267 21 P C 0.030 177.347 177.300 0.028 0.000 1.209 21 P CA -0.183 62.931 63.100 0.022 0.000 0.763 21 P CB 0.561 32.270 31.700 0.015 0.000 0.816 22 Q N 2.869 122.689 119.800 0.032 0.000 2.331 22 Q HA 0.143 4.483 4.340 0.000 0.000 0.203 22 Q C 0.820 176.839 176.000 0.031 0.000 0.944 22 Q CA 0.707 56.532 55.803 0.037 0.000 0.892 22 Q CB -0.113 28.651 28.738 0.044 0.000 0.983 22 Q HN 0.534 nan 8.270 nan 0.000 0.482 23 G N 1.077 109.893 108.800 0.026 0.000 2.548 23 G HA2 -0.296 3.664 3.960 0.000 0.000 0.208 23 G HA3 -0.296 3.664 3.960 0.000 0.000 0.208 23 G C -0.245 174.668 174.900 0.021 0.000 1.308 23 G CA -0.012 45.101 45.100 0.021 0.000 0.924 23 G HN 0.308 nan 8.290 nan 0.000 0.540 24 E N 0.514 120.724 120.200 0.017 0.000 2.216 24 E HA 0.040 4.390 4.350 0.000 0.000 0.192 24 E C 1.147 177.757 176.600 0.016 0.000 0.988 24 E CA 0.703 57.112 56.400 0.015 0.000 0.834 24 E CB 0.008 29.715 29.700 0.010 0.000 0.772 24 E HN 0.355 nan 8.360 nan 0.000 0.479 25 K N 1.031 121.442 120.400 0.018 0.000 2.230 25 K HA 0.247 4.567 4.320 0.000 0.000 0.253 25 K C -0.175 176.442 176.600 0.028 0.000 1.008 25 K CA -0.020 56.279 56.287 0.019 0.000 0.910 25 K CB 1.398 33.909 32.500 0.018 0.000 0.994 25 K HN -0.146 nan 8.250 nan 0.000 0.495 26 V N 1.502 121.434 119.914 0.030 0.000 2.888 26 V HA 0.179 4.299 4.120 0.000 0.000 0.309 26 V C -0.722 175.404 176.094 0.053 0.000 1.114 26 V CA -0.963 61.362 62.300 0.043 0.000 0.940 26 V CB 2.182 34.027 31.823 0.038 0.000 1.021 26 V HN 0.635 nan 8.190 nan 0.000 0.426 27 Q N 2.284 122.129 119.800 0.075 0.000 2.271 27 Q HA 0.789 5.129 4.340 0.000 0.000 0.258 27 Q C -0.432 175.646 176.000 0.130 0.000 0.936 27 Q CA -0.508 55.355 55.803 0.100 0.000 0.909 27 Q CB 2.296 31.101 28.738 0.112 0.000 1.253 27 Q HN 0.900 nan 8.270 nan 0.000 0.440 28 A N 3.186 126.106 122.820 0.166 0.000 2.319 28 A HA 0.569 4.889 4.320 0.000 0.000 0.310 28 A C -0.923 176.882 177.584 0.368 0.000 1.152 28 A CA -0.654 51.525 52.037 0.236 0.000 0.783 28 A CB 0.887 20.043 19.000 0.260 0.000 1.184 28 A HN 0.840 nan 8.150 nan 0.000 0.474 29 M N 3.450 123.246 119.600 0.327 0.000 2.088 29 M HA 0.541 5.021 4.480 0.000 0.000 0.346 29 M C -1.791 174.740 176.300 0.385 0.000 1.111 29 M CA -0.349 55.171 55.300 0.366 0.000 1.017 29 M CB 0.313 33.077 32.600 0.273 0.000 1.568 29 M HN 0.636 nan 8.290 nan 0.000 0.445 30 Y N 5.346 125.825 120.300 0.297 0.000 2.304 30 Y HA 0.527 5.077 4.550 0.000 0.000 0.328 30 Y C -0.233 175.817 175.900 0.251 0.000 1.123 30 Y CA -0.429 57.860 58.100 0.315 0.000 1.218 30 Y CB 0.820 39.556 38.460 0.460 0.000 1.207 30 Y HN 0.561 nan 8.280 nan 0.000 0.495 31 I N 3.585 124.329 120.570 0.290 0.000 2.509 31 I HA 0.441 4.611 4.170 0.000 0.000 0.293 31 I C -0.948 175.387 176.117 0.364 0.000 1.020 31 I CA -0.667 60.671 61.300 0.063 0.000 1.088 31 I CB 1.519 39.363 38.000 -0.260 0.000 1.267 31 I HN 0.769 nan 8.210 nan 0.000 0.430 32 W N 5.317 126.574 121.300 -0.072 0.000 3.003 32 W HA 0.781 5.441 4.660 0.000 0.000 0.362 32 W C -2.147 174.294 176.519 -0.130 0.000 1.213 32 W CA -1.021 56.252 57.345 -0.120 0.000 1.157 32 W CB 0.408 29.749 29.460 -0.198 0.000 1.493 32 W HN 0.070 nan 8.180 nan 0.000 0.589 33 I N 2.638 123.247 120.570 0.065 0.000 2.359 33 I HA 0.135 4.305 4.170 0.000 0.000 0.294 33 I C 0.337 176.494 176.117 0.067 0.000 0.987 33 I CA -0.653 60.576 61.300 -0.118 0.000 1.225 33 I CB 0.710 38.521 38.000 -0.315 0.000 1.366 33 I HN 0.346 nan 8.210 nan 0.000 0.466 34 D N 4.021 124.419 120.400 -0.003 0.000 2.406 34 D HA -0.026 4.614 4.640 0.000 0.000 0.234 34 D C 1.332 177.741 176.300 0.181 0.000 1.196 34 D CA 0.495 54.558 54.000 0.105 0.000 0.881 34 D CB 1.212 42.085 40.800 0.122 0.000 1.205 34 D HN 0.774 nan 8.370 nan 0.000 0.453 35 G N 0.238 109.194 108.800 0.259 0.000 2.501 35 G HA2 -0.234 3.726 3.960 0.000 0.000 0.220 35 G HA3 -0.234 3.726 3.960 0.000 0.000 0.220 35 G C 1.337 176.351 174.900 0.190 0.000 1.114 35 G CA 1.460 46.710 45.100 0.250 0.000 0.757 35 G HN 0.589 nan 8.290 nan 0.000 0.559 36 T N -2.654 112.013 114.554 0.188 0.000 3.067 36 T HA 0.316 4.666 4.350 0.000 0.000 0.261 36 T C 2.109 176.879 174.700 0.117 0.000 1.110 36 T CA 0.945 63.102 62.100 0.096 0.000 1.113 36 T CB -0.042 68.873 68.868 0.078 0.000 0.917 36 T HN 1.200 nan 8.240 nan 0.000 0.499 37 G N 1.327 110.213 108.800 0.144 0.000 2.175 37 G HA2 -0.306 3.654 3.960 0.000 0.000 0.265 37 G HA3 -0.306 3.654 3.960 0.000 0.000 0.265 37 G C 0.627 175.701 174.900 0.290 0.000 0.979 37 G CA 0.735 45.946 45.100 0.184 0.000 0.663 37 G HN 0.609 nan 8.290 nan 0.000 0.533 38 E N -0.843 119.516 120.200 0.265 0.000 2.399 38 E HA 0.257 4.607 4.350 0.000 0.000 0.206 38 E C 1.609 178.432 176.600 0.372 0.000 0.812 38 E CA 0.197 56.811 56.400 0.357 0.000 1.138 38 E CB 0.544 30.387 29.700 0.239 0.000 1.140 38 E HN 0.431 nan 8.360 nan 0.000 0.536 39 G N 1.277 110.207 108.800 0.217 0.000 2.476 39 G HA2 0.553 4.513 3.960 0.000 0.000 0.286 39 G HA3 0.553 4.513 3.960 0.000 0.000 0.286 39 G C -0.611 174.331 174.900 0.071 0.000 1.177 39 G CA -0.426 44.760 45.100 0.142 0.000 0.870 39 G HN -0.081 nan 8.290 nan 0.000 0.528 40 L N 0.850 122.099 121.223 0.044 0.000 2.342 40 L HA 0.669 5.009 4.340 0.000 0.000 0.271 40 L C 0.134 176.837 176.870 -0.279 0.000 1.008 40 L CA -1.097 53.712 54.840 -0.052 0.000 0.818 40 L CB 2.004 44.211 42.059 0.247 0.000 1.296 40 L HN 0.357 nan 8.230 nan 0.000 0.427 41 R N 0.969 121.039 120.500 -0.717 0.000 2.912 41 R HA 0.843 5.183 4.340 0.000 0.000 0.262 41 R C -1.054 174.565 176.300 -1.134 0.000 1.057 41 R CA -0.602 54.863 56.100 -1.059 0.000 0.981 41 R CB 1.979 31.222 30.300 -1.761 0.000 1.201 41 R HN 0.913 nan 8.270 nan 0.000 0.484 42 C N -1.379 117.425 119.300 -0.826 0.000 3.292 42 C HA 0.751 5.211 4.460 0.000 0.000 0.338 42 C C -1.334 173.616 174.990 -0.066 0.000 1.323 42 C CA -0.980 57.816 59.018 -0.370 0.000 1.232 42 C CB 2.029 29.713 27.740 -0.092 0.000 1.517 42 C HN 0.973 nan 8.230 nan 0.000 0.470 43 K N 0.456 120.958 120.400 0.169 0.000 2.556 43 K HA 0.860 5.180 4.320 0.000 0.000 0.289 43 K C -1.366 175.447 176.600 0.355 0.000 1.040 43 K CA -0.349 56.043 56.287 0.174 0.000 0.894 43 K CB 1.657 34.175 32.500 0.031 0.000 1.547 43 K HN 0.729 nan 8.250 nan 0.000 0.417 44 T N 1.038 115.823 114.554 0.385 0.000 2.886 44 T HA 0.475 4.825 4.350 0.000 0.000 0.292 44 T C -1.232 173.698 174.700 0.382 0.000 1.012 44 T CA -0.944 61.391 62.100 0.391 0.000 0.982 44 T CB 1.260 70.271 68.868 0.238 0.000 1.018 44 T HN 0.654 nan 8.240 nan 0.000 0.451 45 R N 0.645 121.249 120.500 0.173 0.000 2.807 45 R HA 0.768 5.108 4.340 0.000 0.000 0.276 45 R C -0.974 175.303 176.300 -0.037 0.000 0.979 45 R CA -0.861 55.186 56.100 -0.088 0.000 0.928 45 R CB 0.830 30.730 30.300 -0.667 0.000 1.191 45 R HN 0.430 nan 8.270 nan 0.000 0.471 46 T N 2.737 117.262 114.554 -0.047 0.000 2.897 46 T HA 0.371 4.721 4.350 0.000 0.000 0.294 46 T C 0.206 174.878 174.700 -0.047 0.000 1.004 46 T CA -0.426 61.662 62.100 -0.020 0.000 1.106 46 T CB 0.598 69.460 68.868 -0.009 0.000 0.949 46 T HN 0.296 nan 8.240 nan 0.000 0.520 47 L N 1.528 122.741 121.223 -0.016 0.000 2.303 47 L HA 0.467 4.807 4.340 0.000 0.000 0.266 47 L C 0.802 177.666 176.870 -0.009 0.000 1.011 47 L CA -0.984 53.845 54.840 -0.019 0.000 0.818 47 L CB 1.516 43.575 42.059 0.001 0.000 1.326 47 L HN 0.554 nan 8.230 nan 0.000 0.435 48 D N -0.131 120.262 120.400 -0.012 0.000 2.323 48 D HA 0.025 4.665 4.640 0.000 0.000 0.209 48 D C 0.267 176.567 176.300 -0.000 0.000 0.973 48 D CA 0.709 54.704 54.000 -0.007 0.000 0.874 48 D CB 0.619 41.413 40.800 -0.011 0.000 0.930 48 D HN 0.584 nan 8.370 nan 0.000 0.521 49 S N -1.098 114.603 115.700 0.002 0.000 2.615 49 S HA 0.162 4.632 4.470 0.000 0.000 0.268 49 S C -0.820 173.785 174.600 0.008 0.000 1.146 49 S CA -1.068 57.136 58.200 0.006 0.000 0.818 49 S CB 2.228 65.429 63.200 0.002 0.000 1.111 49 S HN -0.029 nan 8.310 nan 0.000 0.465 50 E N 2.504 122.710 120.200 0.010 0.000 2.328 50 E HA 0.239 4.589 4.350 0.000 0.000 0.265 50 E C -1.960 174.643 176.600 0.004 0.000 1.057 50 E CA -1.513 54.893 56.400 0.011 0.000 0.916 50 E CB 0.231 29.937 29.700 0.011 0.000 0.993 50 E HN 0.389 nan 8.360 nan 0.000 0.446 51 P HA 0.003 nan 4.420 nan 0.000 0.268 51 P C -0.278 177.015 177.300 -0.013 0.000 1.205 51 P CA -0.130 62.968 63.100 -0.005 0.000 0.771 51 P CB 1.165 32.862 31.700 -0.005 0.000 0.858 52 K N 1.168 121.558 120.400 -0.016 0.000 2.379 52 K HA 0.283 4.603 4.320 0.000 0.000 0.194 52 K C 0.640 177.222 176.600 -0.030 0.000 1.031 52 K CA 0.358 56.633 56.287 -0.020 0.000 1.037 52 K CB -0.058 32.432 32.500 -0.016 0.000 0.824 52 K HN 0.774 nan 8.250 nan 0.000 0.516 53 G N -1.982 106.799 108.800 -0.032 0.000 2.547 53 G HA2 0.122 4.082 3.960 0.000 0.000 0.291 53 G HA3 0.122 4.082 3.960 0.000 0.000 0.291 53 G C -0.191 174.684 174.900 -0.042 0.000 1.471 53 G CA -0.278 44.796 45.100 -0.043 0.000 0.798 53 G HN -0.136 nan 8.290 nan 0.000 0.504 54 V N 0.208 120.088 119.914 -0.055 0.000 2.453 54 V HA -0.177 3.943 4.120 0.000 0.000 0.252 54 V C 2.440 178.519 176.094 -0.024 0.000 1.068 54 V CA 3.329 65.599 62.300 -0.050 0.000 1.070 54 V CB -0.462 31.329 31.823 -0.053 0.000 0.664 54 V HN 0.802 nan 8.190 nan 0.000 0.461 55 E N 0.283 120.473 120.200 -0.016 0.000 2.204 55 E HA -0.175 4.175 4.350 0.000 0.000 0.194 55 E C 1.918 178.517 176.600 -0.002 0.000 0.989 55 E CA 1.372 57.769 56.400 -0.005 0.000 0.824 55 E CB -0.351 29.346 29.700 -0.005 0.000 0.756 55 E HN 0.756 nan 8.360 nan 0.000 0.477 56 E N 0.358 120.555 120.200 -0.006 0.000 2.511 56 E HA 0.040 4.390 4.350 0.000 0.000 0.196 56 E C -0.178 176.427 176.600 0.007 0.000 1.066 56 E CA 0.004 56.403 56.400 -0.002 0.000 0.871 56 E CB 0.027 29.723 29.700 -0.006 0.000 0.863 56 E HN 0.265 nan 8.360 nan 0.000 0.520 57 L N 2.979 124.210 121.223 0.014 0.000 2.275 57 L HA 0.291 4.631 4.340 0.000 0.000 0.288 57 L C -1.969 174.952 176.870 0.085 0.000 1.046 57 L CA -2.293 52.573 54.840 0.044 0.000 0.805 57 L CB 0.521 42.586 42.059 0.010 0.000 1.193 57 L HN -0.146 nan 8.230 nan 0.000 0.426 58 P HA 0.054 nan 4.420 nan 0.000 0.268 58 P C -0.552 176.858 177.300 0.183 0.000 1.208 58 P CA -0.219 62.929 63.100 0.081 0.000 0.777 58 P CB 0.608 32.299 31.700 -0.016 0.000 0.875 59 E N 0.096 120.388 120.200 0.153 0.000 2.391 59 E HA 0.244 4.594 4.350 0.000 0.000 0.255 59 E C -0.607 176.165 176.600 0.287 0.000 1.187 59 E CA 0.103 56.645 56.400 0.238 0.000 0.941 59 E CB 0.509 30.312 29.700 0.173 0.000 1.010 59 E HN 0.441 nan 8.360 nan 0.000 0.458 60 W N 0.670 122.023 121.300 0.089 0.000 2.961 60 W HA 0.255 4.915 4.660 0.000 0.000 0.368 60 W C -1.463 175.020 176.519 -0.060 0.000 1.213 60 W CA -0.558 56.754 57.345 -0.054 0.000 1.173 60 W CB 0.911 30.183 29.460 -0.314 0.000 1.487 60 W HN 0.673 nan 8.180 nan 0.000 0.585 61 N N 0.898 119.533 118.700 -0.109 0.000 2.853 61 N HA 0.709 5.449 4.740 0.000 0.000 0.258 61 N C -1.413 173.763 175.510 -0.557 0.000 1.444 61 N CA -0.379 52.383 53.050 -0.479 0.000 0.837 61 N CB 2.909 41.066 38.487 -0.550 0.000 1.489 61 N HN 0.386 nan 8.380 nan 0.000 0.529 62 F N -2.345 117.215 119.950 -0.651 0.000 2.817 62 F HA 0.427 4.954 4.527 0.000 0.000 0.317 62 F C -1.699 173.887 175.800 -0.355 0.000 1.168 62 F CA -1.126 56.561 58.000 -0.522 0.000 0.911 62 F CB 0.827 39.475 39.000 -0.586 0.000 1.337 62 F HN 0.272 nan 8.300 nan 0.000 0.464 63 D N 0.988 121.379 120.400 -0.014 0.000 2.365 63 D HA 0.281 4.921 4.640 0.000 0.000 0.237 63 D C 1.161 177.479 176.300 0.029 0.000 1.190 63 D CA 0.367 54.314 54.000 -0.089 0.000 0.867 63 D CB 1.492 42.267 40.800 -0.042 0.000 1.050 63 D HN 0.888 nan 8.370 nan 0.000 0.491 64 G N 2.372 111.050 108.800 -0.202 0.000 2.509 64 G HA2 -0.222 3.738 3.960 0.000 0.000 0.218 64 G HA3 -0.222 3.738 3.960 0.000 0.000 0.218 64 G C 1.398 176.320 174.900 0.035 0.000 1.124 64 G CA 0.917 45.999 45.100 -0.029 0.000 0.776 64 G HN 0.536 nan 8.290 nan 0.000 0.547 65 S N -0.163 115.526 115.700 -0.018 0.000 2.496 65 S HA 0.061 4.531 4.470 0.000 0.000 0.224 65 S C 2.025 176.592 174.600 -0.054 0.000 0.996 65 S CA 1.063 59.251 58.200 -0.020 0.000 0.927 65 S CB 0.047 63.228 63.200 -0.032 0.000 0.774 65 S HN 0.111 nan 8.310 nan 0.000 0.524 66 S N 1.623 117.292 115.700 -0.052 0.000 2.593 66 S HA 0.112 4.582 4.470 0.000 0.000 0.217 66 S C 1.163 175.614 174.600 -0.249 0.000 0.966 66 S CA 0.693 58.818 58.200 -0.125 0.000 0.914 66 S CB 0.136 63.299 63.200 -0.063 0.000 0.776 66 S HN 0.885 nan 8.310 nan 0.000 0.523 67 T N -1.719 112.729 114.554 -0.177 0.000 3.393 67 T HA 0.384 4.734 4.350 0.000 0.000 0.298 67 T C 0.234 174.859 174.700 -0.126 0.000 1.004 67 T CA -0.597 61.373 62.100 -0.216 0.000 0.956 67 T CB -1.080 67.869 68.868 0.135 0.000 1.182 67 T HN 0.199 nan 8.240 nan 0.000 0.497 68 F N 0.666 120.668 119.950 0.087 0.000 3.091 68 F HA -0.217 4.310 4.527 0.000 0.000 0.288 68 F C 1.058 176.905 175.800 0.079 0.000 0.907 68 F CA 0.336 58.376 58.000 0.067 0.000 1.028 68 F CB -2.331 36.701 39.000 0.053 0.000 1.022 68 F HN 0.396 nan 8.300 nan 0.000 0.665 69 Q N -0.633 119.281 119.800 0.190 0.000 2.140 69 Q HA 0.253 4.593 4.340 0.000 0.000 0.227 69 Q C 0.439 176.493 176.000 0.090 0.000 0.798 69 Q CA 0.547 56.444 55.803 0.157 0.000 0.987 69 Q CB 1.368 30.223 28.738 0.196 0.000 1.161 69 Q HN 0.449 nan 8.270 nan 0.000 0.480 70 S N -0.843 114.898 115.700 0.067 0.000 2.636 70 S HA 0.423 4.893 4.470 0.000 0.000 0.266 70 S C -1.609 173.005 174.600 0.024 0.000 1.147 70 S CA -0.964 57.258 58.200 0.036 0.000 0.815 70 S CB 1.379 64.579 63.200 -0.001 0.000 1.119 70 S HN 0.046 nan 8.310 nan 0.000 0.470 71 E N 0.544 120.748 120.200 0.007 0.000 2.250 71 E HA 0.616 4.966 4.350 0.000 0.000 0.265 71 E C 1.473 178.051 176.600 -0.038 0.000 1.033 71 E CA -0.314 56.083 56.400 -0.005 0.000 0.888 71 E CB 0.333 30.034 29.700 0.001 0.000 1.151 71 E HN 0.877 nan 8.360 nan 0.000 0.412 72 G N 1.349 110.128 108.800 -0.034 0.000 3.331 72 G HA2 -0.465 3.495 3.960 0.000 0.000 0.259 72 G HA3 -0.465 3.495 3.960 0.000 0.000 0.259 72 G C 1.495 176.347 174.900 -0.080 0.000 1.004 72 G CA 2.317 47.387 45.100 -0.049 0.000 0.753 72 G HN 0.593 nan 8.290 nan 0.000 1.125 73 S N 0.047 115.689 115.700 -0.096 0.000 2.368 73 S HA -0.048 4.422 4.470 0.000 0.000 0.225 73 S C 1.358 175.844 174.600 -0.190 0.000 1.030 73 S CA 1.312 59.438 58.200 -0.123 0.000 0.999 73 S CB -0.097 63.036 63.200 -0.113 0.000 0.844 73 S HN 0.424 nan 8.310 nan 0.000 0.459 74 N N 1.832 120.366 118.700 -0.276 0.000 3.025 74 N HA 0.273 5.013 4.740 0.000 0.000 0.315 74 N C 0.472 175.806 175.510 -0.294 0.000 1.511 74 N CA 0.382 53.159 53.050 -0.455 0.000 1.097 74 N CB 1.011 38.856 38.487 -1.070 0.000 1.395 74 N HN 0.614 nan 8.380 nan 0.000 0.511 75 S N -1.030 114.556 115.700 -0.189 0.000 2.470 75 S HA -0.073 4.397 4.470 0.000 0.000 0.225 75 S C 0.621 175.101 174.600 -0.200 0.000 1.006 75 S CA -0.140 57.972 58.200 -0.147 0.000 0.934 75 S CB -0.125 63.005 63.200 -0.116 0.000 0.778 75 S HN 0.409 nan 8.310 nan 0.000 0.517 76 D N 1.804 122.073 120.400 -0.218 0.000 2.443 76 D HA 0.203 4.843 4.640 0.000 0.000 0.239 76 D C 0.041 176.066 176.300 -0.457 0.000 1.136 76 D CA 0.361 54.147 54.000 -0.356 0.000 0.879 76 D CB 0.499 41.128 40.800 -0.285 0.000 1.195 76 D HN 0.269 nan 8.370 nan 0.000 0.443 77 M N 0.592 119.660 119.600 -0.887 0.000 2.631 77 M HA 0.363 4.843 4.480 0.000 0.000 0.288 77 M C -1.411 174.196 176.300 -1.154 0.000 1.260 77 M CA -0.962 53.803 55.300 -0.891 0.000 0.842 77 M CB 2.326 34.315 32.600 -1.019 0.000 1.743 77 M HN 0.332 nan 8.290 nan 0.000 0.461 78 Y N 0.942 121.056 120.300 -0.310 0.000 2.409 78 Y HA 0.624 5.174 4.550 0.000 0.000 0.343 78 Y C -0.743 175.155 175.900 -0.003 0.000 0.973 78 Y CA -0.697 57.338 58.100 -0.108 0.000 1.064 78 Y CB 1.649 40.109 38.460 0.000 0.000 1.207 78 Y HN 0.435 nan 8.280 nan 0.000 0.452 79 L N 4.261 125.579 121.223 0.160 0.000 2.287 79 L HA 0.623 4.963 4.340 0.000 0.000 0.287 79 L C -0.986 176.057 176.870 0.289 0.000 1.022 79 L CA -0.932 54.010 54.840 0.171 0.000 0.814 79 L CB 1.167 43.303 42.059 0.128 0.000 1.217 79 L HN 0.329 nan 8.230 nan 0.000 0.420 80 V N 4.349 124.421 119.914 0.264 0.000 2.334 80 V HA 0.315 4.435 4.120 0.000 0.000 0.281 80 V C -2.134 174.043 176.094 0.139 0.000 1.016 80 V CA -2.045 60.391 62.300 0.228 0.000 0.832 80 V CB 1.257 33.239 31.823 0.265 0.000 0.999 80 V HN 0.564 nan 8.190 nan 0.000 0.439 81 P HA 0.027 nan 4.420 nan 0.000 0.261 81 P C 0.333 177.645 177.300 0.021 0.000 1.165 81 P CA 0.705 63.810 63.100 0.010 0.000 0.759 81 P CB 0.923 32.616 31.700 -0.012 0.000 0.772 82 A N 3.195 126.022 122.820 0.011 0.000 1.971 82 A HA 0.623 4.943 4.320 0.000 0.000 0.200 82 A C 0.583 178.225 177.584 0.097 0.000 1.658 82 A CA 0.941 53.008 52.037 0.050 0.000 0.962 82 A CB -0.075 18.933 19.000 0.013 0.000 1.053 82 A HN 0.554 nan 8.150 nan 0.000 0.533 83 A N -0.335 122.581 122.820 0.160 0.000 2.435 83 A HA 0.763 5.083 4.320 0.000 0.000 0.304 83 A C -0.729 176.837 177.584 -0.030 0.000 1.064 83 A CA -0.302 51.785 52.037 0.083 0.000 0.727 83 A CB 1.042 20.204 19.000 0.271 0.000 1.284 83 A HN 0.484 nan 8.150 nan 0.000 0.415 84 M N 1.799 121.214 119.600 -0.308 0.000 2.456 84 M HA 0.814 5.294 4.480 0.000 0.000 0.324 84 M C -2.067 173.862 176.300 -0.618 0.000 1.124 84 M CA -0.423 54.713 55.300 -0.274 0.000 0.959 84 M CB 1.201 33.699 32.600 -0.170 0.000 1.692 84 M HN 0.668 nan 8.290 nan 0.000 0.444 85 F N 1.250 121.191 119.950 -0.014 0.000 2.626 85 F HA 0.557 5.084 4.527 0.000 0.000 0.311 85 F C -0.346 175.448 175.800 -0.010 0.000 1.088 85 F CA -0.908 57.074 58.000 -0.031 0.000 0.949 85 F CB 1.701 40.668 39.000 -0.055 0.000 1.322 85 F HN 0.465 nan 8.300 nan 0.000 0.461 86 R N 0.611 121.222 120.500 0.185 0.000 2.543 86 R HA 0.160 4.500 4.340 0.000 0.000 0.277 86 R C -0.864 175.557 176.300 0.203 0.000 1.074 86 R CA -0.458 55.720 56.100 0.130 0.000 1.076 86 R CB 0.283 30.570 30.300 -0.022 0.000 0.993 86 R HN 0.405 nan 8.270 nan 0.000 0.459 87 D N 3.622 124.144 120.400 0.204 0.000 2.339 87 D HA 0.084 4.724 4.640 0.000 0.000 0.241 87 D C -1.611 174.703 176.300 0.025 0.000 1.183 87 D CA -2.247 51.843 54.000 0.150 0.000 0.859 87 D CB 1.358 42.275 40.800 0.195 0.000 1.067 87 D HN 0.267 nan 8.370 nan 0.000 0.484 88 P HA 0.033 nan 4.420 nan 0.000 0.245 88 P C 0.952 177.867 177.300 -0.642 0.000 1.206 88 P CA 0.327 63.072 63.100 -0.593 0.000 0.781 88 P CB 0.000 31.280 31.700 -0.700 0.000 0.994 89 F N 0.075 120.000 119.950 -0.043 0.000 2.619 89 F HA 0.232 4.759 4.527 0.000 0.000 0.293 89 F C 2.310 178.089 175.800 -0.035 0.000 1.119 89 F CA 0.365 58.336 58.000 -0.048 0.000 1.445 89 F CB -0.145 38.850 39.000 -0.007 0.000 1.119 89 F HN -0.210 nan 8.300 nan 0.000 0.573 90 R N -0.294 120.280 120.500 0.122 0.000 2.487 90 R HA 0.216 4.556 4.340 0.000 0.000 0.272 90 R C -0.281 176.049 176.300 0.050 0.000 0.928 90 R CA -0.169 55.987 56.100 0.095 0.000 1.077 90 R CB 0.501 30.881 30.300 0.135 0.000 1.265 90 R HN -0.059 nan 8.270 nan 0.000 0.537 91 K N 0.765 121.174 120.400 0.014 0.000 2.217 91 K HA -0.130 4.190 4.320 0.000 0.000 0.777 91 K C -1.268 175.445 176.600 0.188 0.000 2.546 91 K CA 0.559 56.894 56.287 0.080 0.000 1.648 91 K CB -0.384 32.133 32.500 0.027 0.000 2.776 91 K HN 0.026 nan 8.250 nan 0.000 0.158 92 D N 1.800 122.354 120.400 0.257 0.000 2.449 92 D HA 0.021 4.661 4.640 0.000 0.000 0.236 92 D C -1.281 175.079 176.300 0.099 0.000 1.149 92 D CA -0.807 53.281 54.000 0.146 0.000 0.878 92 D CB 0.361 41.224 40.800 0.104 0.000 1.198 92 D HN 0.264 nan 8.370 nan 0.000 0.446 93 P HA 0.003 nan 4.420 nan 0.000 0.253 93 P C -0.222 177.120 177.300 0.072 0.000 1.260 93 P CA -0.032 63.104 63.100 0.060 0.000 0.800 93 P CB 0.438 32.164 31.700 0.042 0.000 1.162 94 N N 1.512 120.270 118.700 0.097 0.000 2.424 94 N HA 0.166 4.906 4.740 0.000 0.000 0.257 94 N C 0.303 175.885 175.510 0.120 0.000 1.250 94 N CA 0.167 53.282 53.050 0.108 0.000 0.946 94 N CB 0.834 39.395 38.487 0.123 0.000 1.175 94 N HN 0.007 nan 8.380 nan 0.000 0.477 95 K N 1.021 121.497 120.400 0.126 0.000 2.435 95 K HA 0.499 4.819 4.320 0.000 0.000 0.251 95 K C -0.561 176.132 176.600 0.156 0.000 0.954 95 K CA -0.569 55.791 56.287 0.122 0.000 0.820 95 K CB 1.881 34.423 32.500 0.070 0.000 1.292 95 K HN 0.378 nan 8.250 nan 0.000 0.436 96 L N 1.232 122.560 121.223 0.176 0.000 2.322 96 L HA 0.536 4.876 4.340 0.000 0.000 0.279 96 L C -0.350 176.602 176.870 0.136 0.000 1.036 96 L CA -1.232 53.714 54.840 0.176 0.000 0.807 96 L CB 1.635 43.824 42.059 0.216 0.000 1.226 96 L HN 0.139 nan 8.230 nan 0.000 0.433 97 V N 3.322 123.266 119.914 0.050 0.000 2.340 97 V HA 0.220 4.340 4.120 0.000 0.000 0.277 97 V C -0.395 175.744 176.094 0.076 0.000 1.017 97 V CA -0.462 61.802 62.300 -0.061 0.000 0.820 97 V CB 1.215 32.734 31.823 -0.507 0.000 1.028 97 V HN 0.407 nan 8.190 nan 0.000 0.436 98 F N 4.899 124.876 119.950 0.044 0.000 2.495 98 F HA 0.517 5.044 4.527 0.000 0.000 0.365 98 F C 0.376 176.229 175.800 0.088 0.000 1.090 98 F CA -0.445 57.608 58.000 0.087 0.000 1.235 98 F CB 0.479 39.593 39.000 0.190 0.000 1.119 98 F HN 0.429 nan 8.300 nan 0.000 0.562 99 C N 4.879 123.953 119.300 -0.378 0.000 2.719 99 C HA 0.494 4.954 4.460 0.000 0.000 0.327 99 C C -0.205 174.517 174.990 -0.448 0.000 1.238 99 C CA -0.929 57.930 59.018 -0.266 0.000 1.727 99 C CB 1.826 29.580 27.740 0.022 0.000 2.256 99 C HN 0.754 nan 8.230 nan 0.000 0.489 100 E N 0.416 120.480 120.200 -0.228 0.000 2.214 100 E HA 0.553 4.903 4.350 0.000 0.000 0.274 100 E C -1.245 175.205 176.600 -0.249 0.000 0.977 100 E CA -0.337 55.897 56.400 -0.277 0.000 0.827 100 E CB 1.702 31.280 29.700 -0.203 0.000 1.130 100 E HN 0.428 nan 8.360 nan 0.000 0.394 101 V N 3.435 123.108 119.914 -0.401 0.000 2.398 101 V HA 0.414 4.534 4.120 0.000 0.000 0.286 101 V C -0.694 175.061 176.094 -0.565 0.000 1.026 101 V CA -0.575 61.554 62.300 -0.284 0.000 0.868 101 V CB 0.347 32.119 31.823 -0.084 0.000 0.982 101 V HN 0.501 nan 8.190 nan 0.000 0.443 102 F N 2.413 122.342 119.950 -0.035 0.000 2.551 102 F HA 0.562 5.089 4.527 0.000 0.000 0.316 102 F C 0.662 176.458 175.800 -0.005 0.000 1.089 102 F CA -0.944 57.032 58.000 -0.040 0.000 0.915 102 F CB 1.905 40.880 39.000 -0.042 0.000 1.186 102 F HN 0.350 nan 8.300 nan 0.000 0.456 103 K N 1.149 121.642 120.400 0.156 0.000 2.143 103 K HA 0.037 4.357 4.320 0.000 0.000 0.239 103 K C 0.933 177.653 176.600 0.199 0.000 1.048 103 K CA -0.181 56.181 56.287 0.125 0.000 0.867 103 K CB 0.295 32.828 32.500 0.057 0.000 1.088 103 K HN 0.830 nan 8.250 nan 0.000 0.510 104 Y N 0.466 120.843 120.300 0.128 0.000 2.274 104 Y HA -0.186 4.364 4.550 0.000 0.000 0.290 104 Y C 1.204 177.129 175.900 0.040 0.000 1.145 104 Y CA 1.431 59.639 58.100 0.180 0.000 1.203 104 Y CB -0.555 37.963 38.460 0.097 0.000 0.984 104 Y HN 0.591 nan 8.280 nan 0.000 0.533 105 N N 0.785 118.941 118.700 -0.907 0.000 2.362 105 N HA 0.003 4.743 4.740 0.000 0.000 0.204 105 N C 0.047 175.349 175.510 -0.346 0.000 1.166 105 N CA 0.126 52.761 53.050 -0.691 0.000 0.831 105 N CB -0.439 37.554 38.487 -0.825 0.000 1.008 105 N HN 0.457 nan 8.380 nan 0.000 0.472 106 R N -1.878 118.468 120.500 -0.256 0.000 3.847 106 R HA -0.222 4.118 4.340 0.000 0.000 0.304 106 R C -0.632 175.595 176.300 -0.121 0.000 1.203 106 R CA 0.963 56.927 56.100 -0.227 0.000 0.835 106 R CB -1.704 28.394 30.300 -0.337 0.000 1.253 106 R HN 0.429 nan 8.270 nan 0.000 0.516 107 K N 1.247 121.624 120.400 -0.038 0.000 2.118 107 K HA 0.260 4.580 4.320 0.000 0.000 0.264 107 K C -2.097 174.610 176.600 0.179 0.000 1.000 107 K CA -1.863 54.445 56.287 0.035 0.000 0.929 107 K CB 0.714 33.190 32.500 -0.041 0.000 1.021 107 K HN -0.174 nan 8.250 nan 0.000 0.463 108 P HA -0.042 nan 4.420 nan 0.000 0.267 108 P C -0.993 176.211 177.300 -0.159 0.000 1.200 108 P CA -0.099 62.849 63.100 -0.252 0.000 0.772 108 P CB 0.759 32.251 31.700 -0.348 0.000 0.855 109 A N 3.355 126.045 122.820 -0.217 0.000 2.366 109 A HA 0.082 4.402 4.320 0.000 0.000 0.249 109 A C 1.595 179.150 177.584 -0.049 0.000 1.084 109 A CA -0.274 51.710 52.037 -0.088 0.000 0.794 109 A CB -0.071 18.887 19.000 -0.069 0.000 1.034 109 A HN 0.566 nan 8.150 nan 0.000 0.491 110 E N 0.653 120.857 120.200 0.006 0.000 2.171 110 E HA -0.182 4.168 4.350 0.000 0.000 0.197 110 E C 1.660 178.282 176.600 0.036 0.000 0.997 110 E CA 2.052 58.468 56.400 0.028 0.000 0.810 110 E CB -0.788 28.940 29.700 0.048 0.000 0.738 110 E HN 0.869 nan 8.360 nan 0.000 0.467 111 T N -1.378 113.200 114.554 0.039 0.000 3.069 111 T HA 0.047 4.397 4.350 0.000 0.000 0.252 111 T C 0.774 175.495 174.700 0.034 0.000 1.053 111 T CA -0.356 61.782 62.100 0.062 0.000 0.964 111 T CB -0.201 68.718 68.868 0.085 0.000 1.005 111 T HN -0.146 nan 8.240 nan 0.000 0.532 112 N N 2.160 120.836 118.700 -0.039 0.000 2.671 112 N HA 0.139 4.879 4.740 0.000 0.000 0.274 112 N C 0.703 176.183 175.510 -0.051 0.000 1.188 112 N CA -0.411 52.570 53.050 -0.115 0.000 1.065 112 N CB -0.414 37.891 38.487 -0.304 0.000 1.415 112 N HN 0.465 nan 8.380 nan 0.000 0.511 113 L N 1.348 122.596 121.223 0.041 0.000 2.554 113 L HA 0.100 4.440 4.340 0.000 0.000 0.226 113 L C 2.265 179.092 176.870 -0.072 0.000 1.137 113 L CA 0.092 54.979 54.840 0.079 0.000 0.863 113 L CB -0.117 42.078 42.059 0.226 0.000 0.985 113 L HN 0.450 nan 8.230 nan 0.000 0.451 114 R N 0.064 120.362 120.500 -0.336 0.000 2.066 114 R HA -0.223 4.117 4.340 0.000 0.000 0.232 114 R C 2.341 178.448 176.300 -0.320 0.000 1.131 114 R CA 1.627 57.249 56.100 -0.796 0.000 0.955 114 R CB -0.230 29.465 30.300 -1.008 0.000 0.851 114 R HN 0.273 nan 8.270 nan 0.000 0.432 115 H N -0.093 118.829 119.070 -0.246 0.000 2.272 115 H HA -0.166 4.390 4.556 0.000 0.000 0.289 115 H C 1.660 176.959 175.328 -0.048 0.000 1.100 115 H CA 3.056 59.046 56.048 -0.097 0.000 1.209 115 H CB -0.406 29.322 29.762 -0.056 0.000 1.348 115 H HN 0.199 nan 8.280 nan 0.000 0.481 116 T N -0.959 113.584 114.554 -0.019 0.000 2.857 116 T HA -0.180 4.170 4.350 0.000 0.000 0.266 116 T C 2.402 177.077 174.700 -0.042 0.000 1.048 116 T CA 1.096 63.177 62.100 -0.031 0.000 1.139 116 T CB -0.969 67.943 68.868 0.073 0.000 0.874 116 T HN 0.580 nan 8.240 nan 0.000 0.455 117 C N 1.829 121.106 119.300 -0.038 0.000 2.429 117 C HA -0.055 4.405 4.460 0.000 0.000 0.277 117 C C 2.772 177.749 174.990 -0.021 0.000 1.262 117 C CA 1.327 60.343 59.018 -0.003 0.000 1.733 117 C CB -0.885 26.873 27.740 0.029 0.000 2.010 117 C HN 0.555 nan 8.230 nan 0.000 0.483 118 K N 0.970 121.318 120.400 -0.086 0.000 2.034 118 K HA -0.216 4.104 4.320 0.000 0.000 0.214 118 K C 2.236 178.807 176.600 -0.049 0.000 1.051 118 K CA 2.042 58.296 56.287 -0.056 0.000 0.931 118 K CB -0.609 31.837 32.500 -0.090 0.000 0.715 118 K HN 0.555 nan 8.250 nan 0.000 0.446 119 R N -0.108 120.332 120.500 -0.101 0.000 2.122 119 R HA -0.124 4.216 4.340 0.000 0.000 0.236 119 R C 2.279 178.536 176.300 -0.072 0.000 1.129 119 R CA 2.147 58.190 56.100 -0.094 0.000 0.925 119 R CB -0.541 29.687 30.300 -0.120 0.000 0.850 119 R HN 0.252 nan 8.270 nan 0.000 0.431 120 I N 0.545 121.078 120.570 -0.062 0.000 2.315 120 I HA -0.295 3.875 4.170 0.000 0.000 0.251 120 I C 2.203 178.319 176.117 -0.002 0.000 1.125 120 I CA 1.462 62.726 61.300 -0.061 0.000 1.392 120 I CB -0.773 37.223 38.000 -0.007 0.000 1.065 120 I HN 0.313 nan 8.210 nan 0.000 0.424 121 M N -0.120 119.504 119.600 0.041 0.000 2.254 121 M HA -0.132 4.348 4.480 0.000 0.000 0.265 121 M C 1.753 178.089 176.300 0.061 0.000 1.066 121 M CA 1.314 56.671 55.300 0.095 0.000 1.123 121 M CB -1.088 31.597 32.600 0.142 0.000 1.388 121 M HN 0.176 nan 8.290 nan 0.000 0.425 122 D N 0.265 120.678 120.400 0.022 0.000 2.117 122 D HA -0.071 4.569 4.640 0.000 0.000 0.198 122 D C 2.036 178.327 176.300 -0.015 0.000 0.982 122 D CA 1.063 55.067 54.000 0.007 0.000 0.828 122 D CB -0.197 40.598 40.800 -0.007 0.000 0.967 122 D HN 0.342 nan 8.370 nan 0.000 0.464 123 M N 0.348 119.922 119.600 -0.042 0.000 2.337 123 M HA -0.123 4.357 4.480 0.000 0.000 0.261 123 M C 1.567 177.842 176.300 -0.040 0.000 1.067 123 M CA 0.971 56.232 55.300 -0.065 0.000 1.074 123 M CB 0.169 32.684 32.600 -0.142 0.000 1.395 123 M HN -0.014 nan 8.290 nan 0.000 0.431 124 V N -4.109 115.797 119.914 -0.014 0.000 3.253 124 V HA 0.194 4.314 4.120 0.000 0.000 0.320 124 V C 1.596 177.666 176.094 -0.039 0.000 1.442 124 V CA 0.272 62.568 62.300 -0.008 0.000 1.097 124 V CB -0.550 31.298 31.823 0.043 0.000 1.008 124 V HN 0.341 nan 8.190 nan 0.000 0.463 125 S N 2.065 117.738 115.700 -0.046 0.000 2.420 125 S HA -0.263 4.207 4.470 0.000 0.000 0.237 125 S C 1.467 175.869 174.600 -0.329 0.000 1.023 125 S CA 2.187 60.336 58.200 -0.085 0.000 0.991 125 S CB -0.987 62.203 63.200 -0.018 0.000 0.792 125 S HN 0.778 nan 8.310 nan 0.000 0.488 126 N N 2.223 120.748 118.700 -0.293 0.000 2.331 126 N HA -0.057 4.683 4.740 0.000 0.000 0.180 126 N C 1.625 176.845 175.510 -0.484 0.000 1.019 126 N CA 1.073 53.883 53.050 -0.399 0.000 0.881 126 N CB -0.400 37.980 38.487 -0.178 0.000 0.972 126 N HN 0.615 nan 8.380 nan 0.000 0.435 127 Q N 0.120 119.734 119.800 -0.310 0.000 2.444 127 Q HA 0.039 4.379 4.340 0.000 0.000 0.206 127 Q C -0.513 175.379 176.000 -0.179 0.000 0.948 127 Q CA 0.042 55.718 55.803 -0.212 0.000 0.946 127 Q CB -0.106 28.564 28.738 -0.115 0.000 1.027 127 Q HN 0.460 nan 8.270 nan 0.000 0.513 128 H N 0.380 119.413 119.070 -0.061 0.000 2.631 128 H HA -0.086 4.470 4.556 0.000 0.000 0.322 128 H C -2.443 172.806 175.328 -0.132 0.000 1.035 128 H CA 0.249 56.261 56.048 -0.060 0.000 1.070 128 H CB -1.311 28.359 29.762 -0.154 0.000 1.622 128 H HN 0.320 nan 8.280 nan 0.000 0.373 129 P HA 0.091 nan 4.420 nan 0.000 0.281 129 P C -0.133 177.297 177.300 0.217 0.000 1.252 129 P CA -0.054 63.101 63.100 0.093 0.000 0.778 129 P CB 0.628 32.457 31.700 0.216 0.000 0.895 130 W N 3.781 124.937 121.300 -0.239 0.000 2.587 130 W HA 0.482 5.142 4.660 0.000 0.000 0.324 130 W C -0.766 175.562 176.519 -0.318 0.000 1.040 130 W CA -0.312 56.926 57.345 -0.177 0.000 1.222 130 W CB 0.706 30.108 29.460 -0.096 0.000 1.381 130 W HN 0.242 nan 8.180 nan 0.000 0.483 131 F N 1.216 121.328 119.950 0.269 0.000 2.561 131 F HA 0.813 5.340 4.527 0.000 0.000 0.321 131 F C 0.838 176.642 175.800 0.006 0.000 1.065 131 F CA -1.145 56.937 58.000 0.137 0.000 0.934 131 F CB 2.127 41.167 39.000 0.067 0.000 1.215 131 F HN 0.306 nan 8.300 nan 0.000 0.471 132 G N 1.815 110.715 108.800 0.166 0.000 2.617 132 G HA2 0.693 4.653 3.960 0.000 0.000 0.306 132 G HA3 0.693 4.653 3.960 0.000 0.000 0.306 132 G C -1.554 173.353 174.900 0.010 0.000 1.360 132 G CA -0.783 44.332 45.100 0.024 0.000 0.983 132 G HN 0.469 nan 8.290 nan 0.000 0.496 133 M N 1.266 120.843 119.600 -0.038 0.000 2.395 133 M HA 0.355 4.835 4.480 0.000 0.000 0.307 133 M C -0.718 175.511 176.300 -0.119 0.000 1.091 133 M CA -0.540 54.706 55.300 -0.090 0.000 0.919 133 M CB 3.163 35.663 32.600 -0.167 0.000 1.662 133 M HN 0.426 nan 8.290 nan 0.000 0.440 134 E N 2.453 122.577 120.200 -0.126 0.000 2.028 134 E HA 0.179 4.529 4.350 0.000 0.000 0.266 134 E C -0.873 175.546 176.600 -0.302 0.000 0.962 134 E CA -0.437 55.861 56.400 -0.170 0.000 0.784 134 E CB 1.000 30.638 29.700 -0.104 0.000 1.114 134 E HN 0.320 nan 8.360 nan 0.000 0.414 135 Q N 3.242 122.756 119.800 -0.477 0.000 2.337 135 Q HA 0.086 4.426 4.340 0.000 0.000 0.255 135 Q C -0.867 174.882 176.000 -0.418 0.000 0.997 135 Q CA 0.186 55.619 55.803 -0.617 0.000 0.925 135 Q CB 0.524 28.593 28.738 -1.116 0.000 1.212 135 Q HN 0.331 nan 8.270 nan 0.000 0.436 136 E N 3.409 123.488 120.200 -0.202 0.000 2.214 136 E HA 0.487 4.837 4.350 0.000 0.000 0.274 136 E C -1.099 175.605 176.600 0.173 0.000 0.977 136 E CA -0.762 55.598 56.400 -0.066 0.000 0.827 136 E CB 1.149 30.776 29.700 -0.122 0.000 1.130 136 E HN 0.660 nan 8.360 nan 0.000 0.394 137 Y N -2.237 118.094 120.300 0.052 0.000 2.656 137 Y HA 0.562 5.112 4.550 0.000 0.000 0.334 137 Y C -1.105 174.819 175.900 0.040 0.000 1.179 137 Y CA -1.139 57.010 58.100 0.081 0.000 1.050 137 Y CB 1.278 39.800 38.460 0.104 0.000 1.308 137 Y HN 0.208 nan 8.280 nan 0.000 0.456 138 T N 3.070 117.671 114.554 0.078 0.000 2.848 138 T HA 0.518 4.868 4.350 0.000 0.000 0.285 138 T C -0.747 173.981 174.700 0.046 0.000 0.995 138 T CA -0.697 61.394 62.100 -0.014 0.000 0.970 138 T CB 1.243 70.053 68.868 -0.097 0.000 0.976 138 T HN 0.631 nan 8.240 nan 0.000 0.441 139 L N 4.137 125.412 121.223 0.086 0.000 2.319 139 L HA 0.486 4.826 4.340 0.000 0.000 0.280 139 L C 0.081 176.961 176.870 0.016 0.000 1.099 139 L CA -0.365 54.516 54.840 0.069 0.000 0.828 139 L CB 0.396 42.523 42.059 0.113 0.000 1.150 139 L HN 0.372 nan 8.230 nan 0.000 0.442 140 M N 2.150 121.735 119.600 -0.026 0.000 2.535 140 M HA 0.429 4.909 4.480 0.000 0.000 0.314 140 M C 0.335 176.654 176.300 0.032 0.000 1.153 140 M CA -0.415 54.859 55.300 -0.044 0.000 0.924 140 M CB 1.737 34.275 32.600 -0.105 0.000 1.710 140 M HN 0.558 nan 8.290 nan 0.000 0.451 141 G N 0.656 109.508 108.800 0.086 0.000 2.616 141 G HA2 0.330 4.290 3.960 0.000 0.000 0.268 141 G HA3 0.330 4.290 3.960 0.000 0.000 0.268 141 G C 0.857 175.778 174.900 0.035 0.000 1.213 141 G CA -0.035 45.136 45.100 0.119 0.000 0.926 141 G HN 0.834 nan 8.290 nan 0.000 0.523 142 T N -2.204 112.370 114.554 0.033 0.000 3.035 142 T HA -0.099 4.251 4.350 0.000 0.000 0.268 142 T C 1.434 176.132 174.700 -0.003 0.000 1.109 142 T CA 1.404 63.505 62.100 0.001 0.000 1.119 142 T CB -0.119 68.750 68.868 0.001 0.000 0.900 142 T HN 0.529 nan 8.240 nan 0.000 0.503 143 D N 1.234 121.639 120.400 0.009 0.000 2.363 143 D HA 0.173 4.813 4.640 0.000 0.000 0.226 143 D C 1.719 178.013 176.300 -0.010 0.000 1.020 143 D CA 0.550 54.548 54.000 -0.004 0.000 0.892 143 D CB -1.014 39.782 40.800 -0.007 0.000 0.900 143 D HN 0.559 nan 8.370 nan 0.000 0.531 144 G N -0.315 108.474 108.800 -0.019 0.000 2.184 144 G HA2 -0.331 3.629 3.960 0.000 0.000 0.264 144 G HA3 -0.331 3.629 3.960 0.000 0.000 0.264 144 G C 0.017 174.883 174.900 -0.057 0.000 0.975 144 G CA 0.468 45.541 45.100 -0.045 0.000 0.642 144 G HN 0.706 nan 8.290 nan 0.000 0.536 145 H N 1.606 120.577 119.070 -0.165 0.000 2.487 145 H HA 0.542 5.098 4.556 0.000 0.000 0.333 145 H C -2.199 172.939 175.328 -0.316 0.000 1.114 145 H CA -1.587 54.308 56.048 -0.254 0.000 1.310 145 H CB 1.238 30.888 29.762 -0.186 0.000 1.462 145 H HN 0.082 nan 8.280 nan 0.000 0.516 146 P HA -0.082 nan 4.420 nan 0.000 0.265 146 P C -0.641 176.408 177.300 -0.418 0.000 1.193 146 P CA 0.175 62.751 63.100 -0.875 0.000 0.765 146 P CB 0.016 30.485 31.700 -2.053 0.000 0.823 147 F N 3.252 123.068 119.950 -0.223 0.000 2.602 147 F HA 0.274 4.801 4.527 0.000 0.000 0.385 147 F C 1.554 177.402 175.800 0.080 0.000 1.063 147 F CA 1.717 59.693 58.000 -0.040 0.000 1.233 147 F CB -0.343 38.655 39.000 -0.003 0.000 1.067 147 F HN 0.685 nan 8.300 nan 0.000 0.564 148 G N 3.618 111.871 108.800 -0.911 0.000 2.184 148 G HA2 -0.343 3.617 3.960 0.000 0.000 0.264 148 G HA3 -0.343 3.617 3.960 0.000 0.000 0.264 148 G C -0.063 174.582 174.900 -0.425 0.000 0.975 148 G CA -0.024 44.543 45.100 -0.887 0.000 0.642 148 G HN 0.663 nan 8.290 nan 0.000 0.536 149 W N 1.040 122.129 121.300 -0.352 0.000 2.161 149 W HA 0.563 5.223 4.660 0.000 0.000 0.344 149 W C -1.654 174.787 176.519 -0.130 0.000 1.262 149 W CA -2.008 55.215 57.345 -0.203 0.000 1.270 149 W CB -0.193 29.059 29.460 -0.346 0.000 1.126 149 W HN -0.003 nan 8.180 nan 0.000 0.598 150 P HA 0.005 nan 4.420 nan 0.000 0.271 150 P C -0.242 177.105 177.300 0.079 0.000 1.216 150 P CA -0.190 62.929 63.100 0.032 0.000 0.776 150 P CB 0.677 32.380 31.700 0.006 0.000 0.881 151 S N 3.207 118.895 115.700 -0.019 0.000 2.629 151 S HA -0.030 4.440 4.470 0.000 0.000 0.302 151 S C 0.584 175.068 174.600 -0.194 0.000 1.244 151 S CA 0.306 58.438 58.200 -0.113 0.000 1.098 151 S CB -1.361 61.787 63.200 -0.087 0.000 0.858 151 S HN 0.489 nan 8.310 nan 0.000 0.502 152 N N 1.877 120.305 118.700 -0.454 0.000 2.741 152 N HA -0.148 4.592 4.740 0.000 0.000 0.250 152 N C -0.122 175.256 175.510 -0.220 0.000 1.115 152 N CA 1.400 54.218 53.050 -0.387 0.000 0.724 152 N CB -1.360 37.013 38.487 -0.190 0.000 1.090 152 N HN 0.758 nan 8.380 nan 0.000 0.558 153 G N -1.949 106.756 108.800 -0.158 0.000 2.870 153 G HA2 0.741 4.701 3.960 0.000 0.000 0.299 153 G HA3 0.741 4.701 3.960 0.000 0.000 0.299 153 G C -1.488 173.232 174.900 -0.299 0.000 1.324 153 G CA -0.757 44.282 45.100 -0.102 0.000 0.808 153 G HN 0.008 nan 8.290 nan 0.000 0.535 154 F N 1.039 121.025 119.950 0.060 0.000 2.551 154 F HA 0.567 5.094 4.527 0.000 0.000 0.316 154 F C -1.755 173.901 175.800 -0.240 0.000 1.089 154 F CA -1.576 56.321 58.000 -0.172 0.000 0.915 154 F CB 2.429 41.456 39.000 0.045 0.000 1.186 154 F HN 0.217 nan 8.300 nan 0.000 0.456 155 P HA 0.220 nan 4.420 nan 0.000 0.277 155 P C 0.055 177.418 177.300 0.104 0.000 1.276 155 P CA -0.321 62.670 63.100 -0.182 0.000 0.788 155 P CB 0.394 31.823 31.700 -0.452 0.000 1.114 156 G N -0.023 108.884 108.800 0.179 0.000 2.699 156 G HA2 0.329 4.289 3.960 0.000 0.000 0.246 156 G HA3 0.329 4.289 3.960 0.000 0.000 0.246 156 G C -2.356 172.713 174.900 0.282 0.000 1.219 156 G CA -0.685 44.532 45.100 0.194 0.000 0.866 156 G HN 0.361 nan 8.290 nan 0.000 0.572 157 P HA 0.118 nan 4.420 nan 0.000 0.272 157 P C 0.007 177.355 177.300 0.081 0.000 1.240 157 P CA -0.305 62.786 63.100 -0.014 0.000 0.791 157 P CB 0.465 32.100 31.700 -0.109 0.000 0.978 158 Q N -0.059 119.725 119.800 -0.026 0.000 2.474 158 Q HA 0.338 4.678 4.340 0.000 0.000 0.256 158 Q C 1.030 177.026 176.000 -0.007 0.000 1.048 158 Q CA 1.024 56.902 55.803 0.125 0.000 0.922 158 Q CB -0.011 28.754 28.738 0.045 0.000 1.288 158 Q HN 0.828 nan 8.270 nan 0.000 0.484 159 G N 1.087 109.870 108.800 -0.028 0.000 4.025 159 G HA2 -0.157 3.803 3.960 0.000 0.000 0.195 159 G HA3 -0.157 3.803 3.960 0.000 0.000 0.195 159 G C -1.733 173.062 174.900 -0.176 0.000 1.546 159 G CA -0.152 44.885 45.100 -0.105 0.000 1.007 159 G HN 0.594 nan 8.290 nan 0.000 0.388 160 P HA 0.302 nan 4.420 nan 0.000 0.245 160 P C 0.787 177.837 177.300 -0.417 0.000 1.206 160 P CA 0.556 63.390 63.100 -0.443 0.000 0.781 160 P CB -0.141 31.206 31.700 -0.588 0.000 0.994 161 Y N -2.403 117.873 120.300 -0.039 0.000 2.389 161 Y HA 0.092 4.642 4.550 0.000 0.000 0.292 161 Y C 1.166 176.999 175.900 -0.111 0.000 1.117 161 Y CA -0.651 57.380 58.100 -0.114 0.000 1.195 161 Y CB -0.961 37.396 38.460 -0.172 0.000 1.076 161 Y HN -0.208 nan 8.280 nan 0.000 0.548 162 Y N 1.667 121.950 120.300 -0.027 0.000 2.865 162 Y HA -0.096 4.454 4.550 0.000 0.000 0.338 162 Y C 0.779 176.631 175.900 -0.079 0.000 1.269 162 Y CA -0.384 57.673 58.100 -0.073 0.000 1.585 162 Y CB -0.224 38.212 38.460 -0.040 0.000 1.224 162 Y HN 0.391 nan 8.280 nan 0.000 0.554 163 C N 4.221 123.215 119.300 -0.510 0.000 4.114 163 C HA -0.195 4.265 4.460 0.000 0.000 0.300 163 C C 1.231 176.112 174.990 -0.182 0.000 1.423 163 C CA 0.491 59.270 59.018 -0.399 0.000 2.034 163 C CB -2.507 24.925 27.740 -0.513 0.000 1.299 163 C HN 1.244 nan 8.230 nan 0.000 0.727 164 G N -0.681 108.032 108.800 -0.144 0.000 2.507 164 G HA2 0.518 4.478 3.960 0.000 0.000 0.271 164 G HA3 0.518 4.478 3.960 0.000 0.000 0.271 164 G C -0.611 174.289 174.900 -0.000 0.000 1.189 164 G CA 0.211 45.276 45.100 -0.059 0.000 0.859 164 G HN 0.862 nan 8.290 nan 0.000 0.542 165 V N 0.432 120.362 119.914 0.026 0.000 2.876 165 V HA 0.936 5.056 4.120 0.000 0.000 0.312 165 V C 0.371 176.508 176.094 0.073 0.000 1.085 165 V CA 0.961 63.301 62.300 0.066 0.000 0.945 165 V CB 1.461 33.316 31.823 0.052 0.000 1.017 165 V HN 2.244 nan 8.190 nan 0.000 0.428 166 G N 3.572 112.432 108.800 0.100 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 0.524 175.512 174.900 0.146 0.000 1.205 166 G CA -0.133 45.028 45.100 0.102 0.000 0.781 166 G HN 1.930 nan 8.290 nan 0.000 0.648 167 A N 0.211 123.112 122.820 0.135 0.000 1.978 167 A HA 0.022 4.342 4.320 0.000 0.000 0.220 167 A C 2.002 179.723 177.584 0.229 0.000 1.170 167 A CA 2.551 54.685 52.037 0.161 0.000 0.636 167 A CB -0.365 18.698 19.000 0.104 0.000 0.810 167 A HN 1.448 nan 8.150 nan 0.000 0.448 168 D N -1.753 118.771 120.400 0.207 0.000 2.340 168 D HA 0.086 4.726 4.640 0.000 0.000 0.220 168 D C 1.195 177.699 176.300 0.340 0.000 1.039 168 D CA 0.670 54.831 54.000 0.269 0.000 0.866 168 D CB 0.165 41.060 40.800 0.158 0.000 0.913 168 D HN 0.359 nan 8.370 nan 0.000 0.523 169 K N -0.088 120.477 120.400 0.274 0.000 2.380 169 K HA 0.406 4.726 4.320 0.000 0.000 0.200 169 K C 0.232 176.900 176.600 0.113 0.000 1.201 169 K CA 0.671 57.076 56.287 0.197 0.000 0.916 169 K CB 1.088 33.636 32.500 0.080 0.000 1.187 169 K HN 0.076 nan 8.250 nan 0.000 0.498 170 A N 1.244 124.182 122.820 0.198 0.000 2.328 170 A HA 0.441 4.761 4.320 0.000 0.000 0.318 170 A C -1.320 176.585 177.584 0.535 0.000 1.347 170 A CA -0.506 51.667 52.037 0.227 0.000 0.842 170 A CB -0.134 19.048 19.000 0.303 0.000 1.148 170 A HN 0.230 nan 8.150 nan 0.000 0.499 171 Y N 1.213 121.731 120.300 0.362 0.000 2.365 171 Y HA 0.406 4.956 4.550 0.000 0.000 0.340 171 Y C 1.480 177.723 175.900 0.570 0.000 1.016 171 Y CA 0.251 58.598 58.100 0.412 0.000 1.196 171 Y CB 1.194 39.854 38.460 0.333 0.000 1.167 171 Y HN 1.059 nan 8.280 nan 0.000 0.509 172 G N 2.970 112.095 108.800 0.543 0.000 2.171 172 G HA2 -0.311 3.649 3.960 0.000 0.000 0.238 172 G HA3 -0.311 3.649 3.960 0.000 0.000 0.238 172 G C 1.019 175.778 174.900 -0.234 0.000 1.039 172 G CA 0.299 45.479 45.100 0.133 0.000 0.759 172 G HN 0.797 nan 8.290 nan 0.000 0.501 173 R N 0.136 120.557 120.500 -0.132 0.000 2.120 173 R HA -0.100 4.240 4.340 0.000 0.000 0.234 173 R C 2.012 178.070 176.300 -0.404 0.000 1.123 173 R CA 1.742 57.594 56.100 -0.412 0.000 0.975 173 R CB -0.307 29.966 30.300 -0.044 0.000 0.866 173 R HN 0.508 nan 8.270 nan 0.000 0.446 174 D N 0.627 120.819 120.400 -0.348 0.000 2.133 174 D HA -0.214 4.426 4.640 0.000 0.000 0.195 174 D C 1.871 177.873 176.300 -0.497 0.000 0.997 174 D CA 1.415 55.178 54.000 -0.395 0.000 0.840 174 D CB -0.167 40.306 40.800 -0.544 0.000 0.947 174 D HN 0.252 nan 8.370 nan 0.000 0.452 175 I N 0.920 121.070 120.570 -0.700 0.000 2.127 175 I HA -0.255 3.915 4.170 0.000 0.000 0.241 175 I C 2.657 178.620 176.117 -0.256 0.000 1.075 175 I CA 0.779 61.791 61.300 -0.480 0.000 1.334 175 I CB -0.649 37.071 38.000 -0.467 0.000 1.040 175 I HN -0.127 nan 8.210 nan 0.000 0.405 176 V N 0.472 120.146 119.914 -0.400 0.000 2.252 176 V HA -0.311 3.809 4.120 0.000 0.000 0.249 176 V C 2.525 178.603 176.094 -0.026 0.000 1.056 176 V CA 2.025 64.173 62.300 -0.252 0.000 1.022 176 V CB -0.847 30.621 31.823 -0.592 0.000 0.641 176 V HN 0.430 nan 8.190 nan 0.000 0.445 177 E N 0.284 120.434 120.200 -0.083 0.000 2.085 177 E HA -0.229 4.121 4.350 0.000 0.000 0.194 177 E C 2.335 178.965 176.600 0.049 0.000 0.994 177 E CA 1.713 58.114 56.400 0.002 0.000 0.801 177 E CB -0.498 29.179 29.700 -0.039 0.000 0.743 177 E HN 0.616 nan 8.360 nan 0.000 0.453 178 A N 1.024 123.876 122.820 0.054 0.000 1.897 178 A HA -0.179 4.141 4.320 0.000 0.000 0.215 178 A C 2.118 179.747 177.584 0.075 0.000 1.181 178 A CA 1.490 53.583 52.037 0.094 0.000 0.620 178 A CB -0.774 18.359 19.000 0.222 0.000 0.821 178 A HN 0.362 nan 8.150 nan 0.000 0.443 179 H N -2.198 116.853 119.070 -0.032 0.000 2.352 179 H HA -0.211 4.345 4.556 0.000 0.000 0.299 179 H C 1.961 177.226 175.328 -0.105 0.000 1.097 179 H CA 2.166 58.144 56.048 -0.117 0.000 1.311 179 H CB -0.304 29.334 29.762 -0.208 0.000 1.377 179 H HN 0.637 nan 8.280 nan 0.000 0.504 180 Y N 1.196 121.398 120.300 -0.163 0.000 2.097 180 Y HA -0.245 4.305 4.550 0.000 0.000 0.282 180 Y C 2.829 178.607 175.900 -0.203 0.000 1.152 180 Y CA 1.366 59.345 58.100 -0.200 0.000 1.136 180 Y CB 0.097 38.519 38.460 -0.064 0.000 0.975 180 Y HN 0.136 nan 8.280 nan 0.000 0.498 181 R N 0.097 120.653 120.500 0.093 0.000 2.075 181 R HA -0.137 4.203 4.340 0.000 0.000 0.232 181 R C 2.422 178.689 176.300 -0.055 0.000 1.126 181 R CA 1.085 57.194 56.100 0.016 0.000 0.963 181 R CB -1.355 28.933 30.300 -0.021 0.000 0.858 181 R HN 0.457 nan 8.270 nan 0.000 0.435 182 A N 0.940 123.671 122.820 -0.149 0.000 1.892 182 A HA -0.228 4.092 4.320 0.000 0.000 0.218 182 A C 2.683 180.118 177.584 -0.248 0.000 1.188 182 A CA 1.879 53.761 52.037 -0.258 0.000 0.631 182 A CB -1.038 17.767 19.000 -0.325 0.000 0.822 182 A HN 0.409 nan 8.150 nan 0.000 0.447 183 C N -0.899 118.192 119.300 -0.348 0.000 2.442 183 C HA -0.082 4.378 4.460 0.000 0.000 0.279 183 C C 2.640 177.539 174.990 -0.152 0.000 1.237 183 C CA 1.024 59.829 59.018 -0.354 0.000 1.722 183 C CB -1.597 25.808 27.740 -0.558 0.000 2.056 183 C HN 0.651 nan 8.230 nan 0.000 0.469 184 L N -0.487 120.706 121.223 -0.050 0.000 1.997 184 L HA -0.281 4.059 4.340 0.000 0.000 0.216 184 L C 2.510 179.406 176.870 0.044 0.000 1.074 184 L CA 2.334 57.193 54.840 0.031 0.000 0.763 184 L CB -0.996 41.113 42.059 0.084 0.000 0.890 184 L HN 0.428 nan 8.230 nan 0.000 0.434 185 Y N 0.384 120.637 120.300 -0.079 0.000 2.165 185 Y HA -0.306 4.244 4.550 0.000 0.000 0.286 185 Y C 2.481 178.347 175.900 -0.056 0.000 1.155 185 Y CA 1.584 59.641 58.100 -0.071 0.000 1.164 185 Y CB -0.188 38.210 38.460 -0.104 0.000 0.978 185 Y HN 0.147 nan 8.280 nan 0.000 0.513 186 A N -0.484 122.398 122.820 0.103 0.000 2.015 186 A HA 0.147 4.467 4.320 0.000 0.000 0.219 186 A C 1.862 179.527 177.584 0.134 0.000 1.163 186 A CA 1.369 53.450 52.037 0.074 0.000 0.646 186 A CB -1.253 17.704 19.000 -0.071 0.000 0.806 186 A HN 1.025 nan 8.150 nan 0.000 0.448 187 G N -1.549 107.294 108.800 0.072 0.000 2.141 187 G HA2 -0.125 3.835 3.960 0.000 0.000 0.195 187 G HA3 -0.125 3.835 3.960 0.000 0.000 0.195 187 G C -0.104 174.915 174.900 0.199 0.000 1.012 187 G CA -0.027 45.161 45.100 0.147 0.000 0.696 187 G HN 0.275 nan 8.290 nan 0.000 0.508 188 I N 0.126 120.688 120.570 -0.014 0.000 2.532 188 I HA 0.262 4.432 4.170 0.000 0.000 0.292 188 I C 0.990 177.174 176.117 0.112 0.000 1.014 188 I CA -0.369 60.877 61.300 -0.090 0.000 1.340 188 I CB 1.527 39.306 38.000 -0.367 0.000 1.422 188 I HN 0.110 nan 8.210 nan 0.000 0.528 189 K N 6.349 126.949 120.400 0.334 0.000 2.307 189 K HA 0.280 4.600 4.320 0.000 0.000 0.240 189 K C -0.132 176.482 176.600 0.024 0.000 1.214 189 K CA -0.149 56.205 56.287 0.112 0.000 1.149 189 K CB -0.223 32.258 32.500 -0.032 0.000 1.668 189 K HN 0.473 nan 8.250 nan 0.000 0.314 190 I N 1.868 122.419 120.570 -0.033 0.000 2.337 190 I HA 0.121 4.291 4.170 0.000 0.000 0.291 190 I C 0.759 176.841 176.117 -0.058 0.000 1.046 190 I CA -0.006 61.225 61.300 -0.114 0.000 1.324 190 I CB 1.194 38.987 38.000 -0.344 0.000 1.409 190 I HN 0.548 nan 8.210 nan 0.000 0.494 191 A N 5.670 128.476 122.820 -0.023 0.000 2.021 191 A HA 0.537 4.857 4.320 0.000 0.000 0.216 191 A C 1.011 178.647 177.584 0.087 0.000 1.163 191 A CA 0.947 53.001 52.037 0.028 0.000 0.676 191 A CB -0.279 18.730 19.000 0.014 0.000 0.818 191 A HN 0.945 nan 8.150 nan 0.000 0.453 192 G N -2.690 106.137 108.800 0.046 0.000 2.333 192 G HA2 0.520 4.480 3.960 0.000 0.000 0.288 192 G HA3 0.520 4.480 3.960 0.000 0.000 0.288 192 G C -0.828 174.141 174.900 0.115 0.000 1.286 192 G CA 0.210 45.409 45.100 0.164 0.000 0.865 192 G HN 1.094 nan 8.290 nan 0.000 0.506 193 T N -1.192 113.501 114.554 0.231 0.000 2.770 193 T HA 0.667 5.017 4.350 0.000 0.000 0.323 193 T C -1.402 173.444 174.700 0.244 0.000 1.683 193 T CA -0.557 61.702 62.100 0.264 0.000 1.024 193 T CB 1.781 70.866 68.868 0.363 0.000 1.557 193 T HN 1.985 nan 8.240 nan 0.000 0.494 194 N N -0.540 118.307 118.700 0.246 0.000 2.859 194 N HA 0.520 5.260 4.740 0.000 0.000 0.250 194 N C -1.178 174.394 175.510 0.104 0.000 1.341 194 N CA -0.930 52.201 53.050 0.135 0.000 0.881 194 N CB 1.757 40.209 38.487 -0.058 0.000 1.516 194 N HN 1.099 nan 8.380 nan 0.000 0.503 195 A N 0.774 123.461 122.820 -0.221 0.000 2.450 195 A HA 0.284 4.604 4.320 0.000 0.000 0.255 195 A C 0.516 177.804 177.584 -0.493 0.000 1.096 195 A CA -0.107 51.397 52.037 -0.887 0.000 0.778 195 A CB 0.119 18.446 19.000 -1.123 0.000 1.031 195 A HN 0.618 nan 8.150 nan 0.000 0.494 196 E N 1.256 121.189 120.200 -0.444 0.000 2.849 196 E HA 0.222 4.572 4.350 0.000 0.000 0.257 196 E C 1.417 178.015 176.600 -0.004 0.000 1.306 196 E CA -0.429 55.904 56.400 -0.113 0.000 1.058 196 E CB 0.770 30.405 29.700 -0.108 0.000 1.249 196 E HN 0.323 nan 8.360 nan 0.000 0.638 197 V N 0.477 120.458 119.914 0.112 0.000 2.379 197 V HA -0.100 4.020 4.120 0.000 0.000 0.245 197 V C 1.526 177.727 176.094 0.179 0.000 1.044 197 V CA 1.090 63.484 62.300 0.156 0.000 1.036 197 V CB -0.177 31.699 31.823 0.089 0.000 0.664 197 V HN 0.520 nan 8.190 nan 0.000 0.453 198 M N 2.918 122.594 119.600 0.126 0.000 2.185 198 M HA 0.299 4.779 4.480 0.000 0.000 0.357 198 M C -2.416 173.839 176.300 -0.075 0.000 1.260 198 M CA -1.781 53.620 55.300 0.169 0.000 1.124 198 M CB 1.409 34.150 32.600 0.236 0.000 1.600 198 M HN -0.029 nan 8.290 nan 0.000 0.467 199 P HA 0.081 nan 4.420 nan 0.000 0.268 199 P C -0.178 177.058 177.300 -0.107 0.000 1.205 199 P CA 0.832 63.538 63.100 -0.658 0.000 0.771 199 P CB 0.754 31.595 31.700 -1.432 0.000 0.858 200 A N 0.868 123.624 122.820 -0.107 0.000 3.396 200 A HA -0.251 4.069 4.320 0.000 0.000 0.267 200 A C 0.533 178.160 177.584 0.071 0.000 1.139 200 A CA 1.301 53.471 52.037 0.221 0.000 1.115 200 A CB -2.617 16.575 19.000 0.321 0.000 1.133 200 A HN 0.673 nan 8.150 nan 0.000 0.920 201 Q N -1.287 118.396 119.800 -0.196 0.000 2.256 201 Q HA 0.560 4.900 4.340 0.000 0.000 0.257 201 Q C -0.909 174.751 176.000 -0.566 0.000 0.936 201 Q CA -0.656 54.992 55.803 -0.259 0.000 0.903 201 Q CB 0.818 29.452 28.738 -0.173 0.000 1.263 201 Q HN 0.523 nan 8.270 nan 0.000 0.440 202 W N 1.286 122.246 121.300 -0.567 0.000 3.029 202 W HA 0.469 5.129 4.660 0.000 0.000 0.339 202 W C -0.742 175.442 176.519 -0.558 0.000 1.198 202 W CA -0.586 56.432 57.345 -0.546 0.000 1.148 202 W CB 1.641 30.776 29.460 -0.541 0.000 1.451 202 W HN 0.551 nan 8.180 nan 0.000 0.564 203 E N 1.118 121.359 120.200 0.068 0.000 2.288 203 E HA 0.607 4.957 4.350 0.000 0.000 0.268 203 E C -1.616 175.146 176.600 0.271 0.000 0.885 203 E CA -0.848 55.589 56.400 0.061 0.000 0.767 203 E CB 1.819 31.517 29.700 -0.004 0.000 1.220 203 E HN 0.270 nan 8.360 nan 0.000 0.427 204 F N 0.368 120.441 119.950 0.205 0.000 2.563 204 F HA 0.583 5.110 4.527 0.000 0.000 0.316 204 F C -0.920 174.882 175.800 0.004 0.000 1.076 204 F CA -1.059 56.989 58.000 0.080 0.000 0.921 204 F CB 1.162 40.199 39.000 0.063 0.000 1.209 204 F HN 0.191 nan 8.300 nan 0.000 0.462 205 Q N 3.005 122.903 119.800 0.163 0.000 2.271 205 Q HA 0.583 4.923 4.340 0.000 0.000 0.258 205 Q C -0.989 175.076 176.000 0.108 0.000 0.936 205 Q CA -0.442 55.399 55.803 0.063 0.000 0.909 205 Q CB 2.037 30.796 28.738 0.036 0.000 1.253 205 Q HN 0.536 nan 8.270 nan 0.000 0.440 206 I N 2.056 122.665 120.570 0.064 0.000 2.406 206 I HA 0.840 5.010 4.170 0.000 0.000 0.290 206 I C 0.493 176.603 176.117 -0.011 0.000 0.999 206 I CA -0.067 61.264 61.300 0.051 0.000 1.124 206 I CB 0.749 38.797 38.000 0.081 0.000 1.289 206 I HN 0.719 nan 8.210 nan 0.000 0.441 207 G N 7.775 116.551 108.800 -0.040 0.000 2.369 207 G HA2 0.190 4.150 3.960 0.000 0.000 0.295 207 G HA3 0.190 4.150 3.960 0.000 0.000 0.295 207 G C -3.452 171.373 174.900 -0.124 0.000 1.298 207 G CA -0.841 44.205 45.100 -0.090 0.000 0.940 207 G HN 0.325 nan 8.290 nan 0.000 0.536 208 P HA 0.616 nan 4.420 nan 0.000 0.282 208 P C -0.571 176.532 177.300 -0.329 0.000 1.249 208 P CA -0.452 62.504 63.100 -0.240 0.000 0.806 208 P CB 1.331 32.828 31.700 -0.339 0.000 0.984 209 C N 1.566 120.747 119.300 -0.199 0.000 2.498 209 C HA 0.387 4.847 4.460 0.000 0.000 0.316 209 C C 0.280 175.255 174.990 -0.025 0.000 1.209 209 C CA -0.409 58.502 59.018 -0.179 0.000 1.518 209 C CB 0.947 28.624 27.740 -0.105 0.000 2.147 209 C HN 0.598 nan 8.230 nan 0.000 0.483 210 E N 1.472 121.650 120.200 -0.037 0.000 2.223 210 E HA 0.458 4.808 4.350 0.000 0.000 0.282 210 E C 1.058 177.841 176.600 0.305 0.000 1.046 210 E CA 1.041 57.568 56.400 0.212 0.000 0.857 210 E CB 0.464 30.298 29.700 0.223 0.000 1.055 210 E HN 0.962 nan 8.360 nan 0.000 0.409 211 G N 4.537 113.612 108.800 0.458 0.000 2.629 211 G HA2 -0.408 3.552 3.960 0.000 0.000 0.313 211 G HA3 -0.408 3.552 3.960 0.000 0.000 0.313 211 G C 0.848 175.965 174.900 0.362 0.000 1.217 211 G CA 0.355 45.724 45.100 0.449 0.000 0.994 211 G HN 0.638 nan 8.290 nan 0.000 0.549 212 I N 1.985 122.725 120.570 0.283 0.000 2.454 212 I HA 0.008 4.178 4.170 0.000 0.000 0.254 212 I C 2.221 178.558 176.117 0.367 0.000 1.156 212 I CA 2.275 63.759 61.300 0.306 0.000 1.433 212 I CB -0.557 37.579 38.000 0.227 0.000 1.082 212 I HN 0.438 nan 8.210 nan 0.000 0.432 213 D N -0.273 120.298 120.400 0.285 0.000 2.158 213 D HA -0.274 4.366 4.640 0.000 0.000 0.197 213 D C 2.062 178.499 176.300 0.228 0.000 0.995 213 D CA 1.329 55.487 54.000 0.263 0.000 0.846 213 D CB -0.281 40.576 40.800 0.095 0.000 0.941 213 D HN 0.296 nan 8.370 nan 0.000 0.456 214 M N 0.721 120.416 119.600 0.159 0.000 2.180 214 M HA -0.112 4.368 4.480 0.000 0.000 0.260 214 M C 2.134 178.431 176.300 -0.004 0.000 1.071 214 M CA 2.373 57.703 55.300 0.051 0.000 1.096 214 M CB -1.069 31.514 32.600 -0.028 0.000 1.276 214 M HN 0.034 nan 8.290 nan 0.000 0.426 215 G N -0.408 108.364 108.800 -0.048 0.000 2.529 215 G HA2 -0.311 3.649 3.960 0.000 0.000 0.219 215 G HA3 -0.311 3.649 3.960 0.000 0.000 0.219 215 G C 1.250 176.067 174.900 -0.138 0.000 1.177 215 G CA 1.461 46.275 45.100 -0.475 0.000 0.773 215 G HN 0.561 nan 8.290 nan 0.000 0.573 216 D N -0.141 120.484 120.400 0.374 0.000 2.116 216 D HA -0.100 4.540 4.640 0.000 0.000 0.193 216 D C 2.141 178.514 176.300 0.122 0.000 0.998 216 D CA 1.068 55.332 54.000 0.441 0.000 0.836 216 D CB -0.574 40.606 40.800 0.633 0.000 0.951 216 D HN 0.489 nan 8.370 nan 0.000 0.449 217 H N -0.476 118.622 119.070 0.047 0.000 2.357 217 H HA -0.064 4.492 4.556 0.000 0.000 0.301 217 H C 2.222 177.446 175.328 -0.173 0.000 1.082 217 H CA 0.588 56.596 56.048 -0.067 0.000 1.342 217 H CB -0.050 29.709 29.762 -0.003 0.000 1.389 217 H HN 0.058 nan 8.280 nan 0.000 0.511 218 L N 0.271 121.443 121.223 -0.085 0.000 2.017 218 L HA -0.149 4.191 4.340 0.000 0.000 0.208 218 L C 2.112 178.807 176.870 -0.291 0.000 1.073 218 L CA 1.499 56.210 54.840 -0.214 0.000 0.745 218 L CB -0.786 41.038 42.059 -0.392 0.000 0.894 218 L HN 0.233 nan 8.230 nan 0.000 0.432 219 W N -1.018 120.065 121.300 -0.361 0.000 2.333 219 W HA -0.238 4.422 4.660 0.000 0.000 0.316 219 W C 2.525 178.809 176.519 -0.392 0.000 1.215 219 W CA 1.562 58.661 57.345 -0.410 0.000 1.278 219 W CB -0.519 28.572 29.460 -0.616 0.000 1.154 219 W HN -0.069 nan 8.180 nan 0.000 0.486 220 V N 0.380 120.114 119.914 -0.300 0.000 2.427 220 V HA -0.292 3.828 4.120 0.000 0.000 0.248 220 V C 2.275 178.275 176.094 -0.156 0.000 1.051 220 V CA 1.774 63.897 62.300 -0.296 0.000 1.048 220 V CB -1.527 29.932 31.823 -0.607 0.000 0.666 220 V HN 0.269 nan 8.190 nan 0.000 0.456 221 A N 0.176 122.871 122.820 -0.209 0.000 1.908 221 A HA -0.261 4.059 4.320 0.000 0.000 0.218 221 A C 2.384 179.972 177.584 0.006 0.000 1.181 221 A CA 2.035 53.973 52.037 -0.165 0.000 0.627 221 A CB -0.498 18.404 19.000 -0.164 0.000 0.818 221 A HN 0.508 nan 8.150 nan 0.000 0.445 222 R N -2.021 118.501 120.500 0.037 0.000 2.081 222 R HA -0.115 4.225 4.340 0.000 0.000 0.235 222 R C 2.021 178.354 176.300 0.056 0.000 1.131 222 R CA 1.618 57.746 56.100 0.047 0.000 0.960 222 R CB -0.519 29.773 30.300 -0.014 0.000 0.856 222 R HN 0.610 nan 8.270 nan 0.000 0.436 223 F N 1.468 121.455 119.950 0.061 0.000 2.095 223 F HA -0.181 4.346 4.527 0.000 0.000 0.298 223 F C 1.944 177.802 175.800 0.097 0.000 1.104 223 F CA 1.432 59.502 58.000 0.117 0.000 1.232 223 F CB -0.209 38.851 39.000 0.099 0.000 0.987 223 F HN -0.106 nan 8.300 nan 0.000 0.475 224 I N -0.210 120.465 120.570 0.174 0.000 2.163 224 I HA -0.314 3.856 4.170 0.000 0.000 0.243 224 I C 2.387 178.560 176.117 0.093 0.000 1.085 224 I CA 1.247 62.680 61.300 0.222 0.000 1.347 224 I CB -0.633 37.440 38.000 0.121 0.000 1.044 224 I HN 0.258 nan 8.210 nan 0.000 0.408 225 L N 0.447 121.641 121.223 -0.048 0.000 2.013 225 L HA -0.288 4.052 4.340 0.000 0.000 0.212 225 L C 2.664 179.350 176.870 -0.307 0.000 1.073 225 L CA 2.071 56.709 54.840 -0.336 0.000 0.753 225 L CB -0.897 40.761 42.059 -0.668 0.000 0.890 225 L HN 0.264 nan 8.230 nan 0.000 0.432 226 H N -0.628 118.299 119.070 -0.239 0.000 2.321 226 H HA -0.050 4.506 4.556 0.000 0.000 0.300 226 H C 2.425 177.516 175.328 -0.395 0.000 1.087 226 H CA 1.326 57.189 56.048 -0.308 0.000 1.319 226 H CB -0.162 29.425 29.762 -0.292 0.000 1.379 226 H HN 0.221 nan 8.280 nan 0.000 0.501 227 R N 0.632 120.854 120.500 -0.464 0.000 2.120 227 R HA -0.065 4.275 4.340 0.000 0.000 0.234 227 R C 2.433 178.515 176.300 -0.363 0.000 1.123 227 R CA 0.487 56.195 56.100 -0.654 0.000 0.975 227 R CB -0.697 28.765 30.300 -1.397 0.000 0.866 227 R HN 0.192 nan 8.270 nan 0.000 0.446 228 V N -0.306 119.548 119.914 -0.099 0.000 2.323 228 V HA -0.242 3.878 4.120 0.000 0.000 0.244 228 V C 2.532 178.665 176.094 0.064 0.000 1.041 228 V CA 1.427 63.765 62.300 0.064 0.000 1.025 228 V CB -0.504 31.427 31.823 0.180 0.000 0.656 228 V HN 0.295 nan 8.190 nan 0.000 0.451 229 C N -0.190 119.101 119.300 -0.015 0.000 2.413 229 C HA -0.201 4.259 4.460 0.000 0.000 0.276 229 C C 2.747 177.705 174.990 -0.053 0.000 1.248 229 C CA 1.468 60.472 59.018 -0.023 0.000 1.742 229 C CB -0.936 26.748 27.740 -0.094 0.000 2.017 229 C HN 0.662 nan 8.230 nan 0.000 0.481 230 E N 0.740 120.864 120.200 -0.127 0.000 2.070 230 E HA -0.258 4.092 4.350 0.000 0.000 0.197 230 E C 1.477 177.975 176.600 -0.171 0.000 1.004 230 E CA 1.666 57.967 56.400 -0.165 0.000 0.805 230 E CB -0.151 29.410 29.700 -0.230 0.000 0.744 230 E HN 0.559 nan 8.360 nan 0.000 0.451 231 D N -0.491 119.784 120.400 -0.208 0.000 2.117 231 D HA -0.147 4.493 4.640 0.000 0.000 0.197 231 D C 1.529 177.635 176.300 -0.323 0.000 0.987 231 D CA 0.957 54.778 54.000 -0.298 0.000 0.829 231 D CB -0.316 40.238 40.800 -0.409 0.000 0.961 231 D HN 0.243 nan 8.370 nan 0.000 0.460 232 F N -0.446 119.406 119.950 -0.163 0.000 2.710 232 F HA 0.166 4.693 4.527 0.000 0.000 0.298 232 F C 1.889 177.564 175.800 -0.208 0.000 1.137 232 F CA 0.573 58.465 58.000 -0.180 0.000 1.444 232 F CB 0.416 39.290 39.000 -0.210 0.000 1.111 232 F HN 0.063 nan 8.300 nan 0.000 0.580 233 G N 0.717 109.485 108.800 -0.054 0.000 2.141 233 G HA2 -0.214 3.746 3.960 0.000 0.000 0.242 233 G HA3 -0.214 3.746 3.960 0.000 0.000 0.242 233 G C 0.049 174.894 174.900 -0.091 0.000 0.982 233 G CA 0.118 45.154 45.100 -0.107 0.000 0.662 233 G HN 0.453 nan 8.290 nan 0.000 0.527 234 V N -2.363 117.486 119.914 -0.108 0.000 3.204 234 V HA 0.917 5.037 4.120 0.000 0.000 0.316 234 V C 0.404 176.433 176.094 -0.108 0.000 1.160 234 V CA -1.799 60.424 62.300 -0.129 0.000 1.044 234 V CB 2.101 33.759 31.823 -0.275 0.000 1.136 234 V HN 0.304 nan 8.190 nan 0.000 0.455 235 I N 1.278 121.790 120.570 -0.097 0.000 2.474 235 I HA 0.733 4.903 4.170 0.000 0.000 0.294 235 I C 0.273 176.327 176.117 -0.105 0.000 1.005 235 I CA -0.735 60.505 61.300 -0.100 0.000 1.113 235 I CB 1.846 39.787 38.000 -0.098 0.000 1.289 235 I HN 0.954 nan 8.210 nan 0.000 0.436 236 A N 3.960 126.707 122.820 -0.122 0.000 2.289 236 A HA 0.611 4.932 4.320 0.000 0.000 0.298 236 A C -0.152 177.229 177.584 -0.338 0.000 1.208 236 A CA -0.299 51.605 52.037 -0.220 0.000 0.845 236 A CB 0.830 19.579 19.000 -0.417 0.000 1.125 236 A HN 0.619 nan 8.150 nan 0.000 0.517 237 T N 1.847 116.227 114.554 -0.289 0.000 2.797 237 T HA 0.551 4.901 4.350 0.000 0.000 0.279 237 T C -0.134 174.408 174.700 -0.262 0.000 0.991 237 T CA -0.332 61.599 62.100 -0.281 0.000 0.979 237 T CB -0.006 68.781 68.868 -0.134 0.000 0.943 237 T HN 0.408 nan 8.240 nan 0.000 0.444 238 F N 1.897 121.879 119.950 0.053 0.000 2.660 238 F HA 0.244 4.771 4.527 0.000 0.000 0.302 238 F C 1.511 177.310 175.800 -0.001 0.000 1.103 238 F CA -0.749 57.261 58.000 0.017 0.000 1.340 238 F CB 0.411 39.404 39.000 -0.012 0.000 1.048 238 F HN 0.521 nan 8.300 nan 0.000 0.551 239 D N 3.344 123.815 120.400 0.119 0.000 2.493 239 D HA -0.034 4.606 4.640 0.000 0.000 0.240 239 D C -1.494 174.843 176.300 0.063 0.000 1.142 239 D CA -1.115 52.929 54.000 0.073 0.000 0.872 239 D CB 1.473 42.289 40.800 0.026 0.000 1.173 239 D HN 0.040 nan 8.370 nan 0.000 0.467 240 P HA -0.066 nan 4.420 nan 0.000 0.226 240 P C 0.146 177.471 177.300 0.042 0.000 1.153 240 P CA 0.917 64.045 63.100 0.047 0.000 0.777 240 P CB 0.349 32.080 31.700 0.050 0.000 0.794 241 K N -0.337 120.085 120.400 0.036 0.000 3.050 241 K HA 0.303 4.623 4.320 0.000 0.000 0.185 241 K C -2.341 174.271 176.600 0.019 0.000 1.147 241 K CA -1.509 54.800 56.287 0.036 0.000 0.916 241 K CB 0.478 33.008 32.500 0.051 0.000 1.119 241 K HN -0.225 nan 8.250 nan 0.000 0.605 242 P HA -0.023 nan 4.420 nan 0.000 0.219 242 P C -0.202 177.050 177.300 -0.079 0.000 1.150 242 P CA 0.647 63.708 63.100 -0.065 0.000 0.814 242 P CB 0.281 31.909 31.700 -0.121 0.000 0.787 243 I N -0.197 120.351 120.570 -0.037 0.000 2.439 243 I HA 0.322 4.492 4.170 0.000 0.000 0.285 243 I C -2.634 173.573 176.117 0.151 0.000 1.021 243 I CA -3.590 57.710 61.300 0.000 0.000 1.091 243 I CB 1.419 39.344 38.000 -0.124 0.000 1.242 243 I HN -0.266 nan 8.210 nan 0.000 0.439 244 P HA 0.369 nan 4.420 nan 0.000 0.269 244 P C 0.541 177.999 177.300 0.263 0.000 1.209 244 P CA 0.654 63.859 63.100 0.174 0.000 0.776 244 P CB 0.782 32.570 31.700 0.147 0.000 0.876 245 G N 2.461 111.366 108.800 0.174 0.000 2.445 245 G HA2 -0.216 3.744 3.960 0.000 0.000 0.212 245 G HA3 -0.216 3.744 3.960 0.000 0.000 0.212 245 G C -0.145 174.756 174.900 0.002 0.000 1.217 245 G CA -0.567 44.611 45.100 0.130 0.000 1.002 245 G HN 0.450 nan 8.290 nan 0.000 0.574 246 N N 1.438 120.060 118.700 -0.130 0.000 3.105 246 N HA 0.274 5.014 4.740 0.000 0.000 0.309 246 N C -1.168 173.951 175.510 -0.651 0.000 1.291 246 N CA 0.507 53.357 53.050 -0.334 0.000 1.153 246 N CB -0.698 37.560 38.487 -0.382 0.000 1.447 246 N HN 0.389 nan 8.380 nan 0.000 0.555 247 W N -0.288 120.926 121.300 -0.143 0.000 3.097 247 W HA 0.312 4.972 4.660 0.000 0.000 0.335 247 W C -0.135 176.319 176.519 -0.108 0.000 1.114 247 W CA -0.997 56.332 57.345 -0.026 0.000 1.231 247 W CB 0.620 30.156 29.460 0.127 0.000 1.388 247 W HN -0.117 nan 8.180 nan 0.000 0.485 248 N N 1.309 120.109 118.700 0.166 0.000 2.292 248 N HA 0.172 4.912 4.740 0.000 0.000 0.258 248 N C 0.576 176.126 175.510 0.067 0.000 1.261 248 N CA 0.807 53.902 53.050 0.076 0.000 0.845 248 N CB 0.595 39.137 38.487 0.092 0.000 1.064 248 N HN 0.621 nan 8.380 nan 0.000 0.471 249 G N 0.305 109.127 108.800 0.038 0.000 2.651 249 G HA2 0.522 4.482 3.960 0.000 0.000 0.260 249 G HA3 0.522 4.482 3.960 0.000 0.000 0.260 249 G C -0.849 174.067 174.900 0.027 0.000 1.216 249 G CA -0.304 44.820 45.100 0.040 0.000 0.913 249 G HN 0.660 nan 8.290 nan 0.000 0.535 250 A N -0.406 122.426 122.820 0.019 0.000 2.304 250 A HA 0.824 5.144 4.320 0.000 0.000 0.314 250 A C 0.356 177.931 177.584 -0.016 0.000 1.187 250 A CA 0.091 52.125 52.037 -0.005 0.000 0.810 250 A CB 1.362 20.372 19.000 0.018 0.000 1.183 250 A HN 1.358 nan 8.150 nan 0.000 0.487 251 G N -0.829 107.925 108.800 -0.077 0.000 2.735 251 G HA2 0.486 4.446 3.960 0.000 0.000 0.301 251 G HA3 0.486 4.446 3.960 0.000 0.000 0.301 251 G C -0.746 174.046 174.900 -0.180 0.000 1.279 251 G CA -0.356 44.693 45.100 -0.086 0.000 1.019 251 G HN 1.047 nan 8.290 nan 0.000 0.497 252 C N 1.278 120.495 119.300 -0.138 0.000 3.414 252 C HA 0.442 4.902 4.460 0.000 0.000 0.208 252 C C 0.388 175.332 174.990 -0.077 0.000 1.422 252 C CA -0.718 58.184 59.018 -0.193 0.000 1.437 252 C CB -2.328 25.260 27.740 -0.253 0.000 1.850 252 C HN 0.742 nan 8.230 nan 0.000 0.481 253 H N 1.670 120.680 119.070 -0.101 0.000 3.094 253 H HA 0.088 4.644 4.556 0.000 0.000 0.320 253 H C 0.509 175.795 175.328 -0.070 0.000 1.000 253 H CA 0.572 56.586 56.048 -0.056 0.000 1.413 253 H CB 0.659 30.417 29.762 -0.006 0.000 1.405 253 H HN 0.427 nan 8.280 nan 0.000 0.586 254 T N 4.800 119.396 114.554 0.071 0.000 2.779 254 T HA 0.154 4.504 4.350 0.000 0.000 0.280 254 T C 0.122 174.867 174.700 0.075 0.000 0.987 254 T CA -1.094 61.025 62.100 0.033 0.000 0.966 254 T CB 0.662 69.511 68.868 -0.031 0.000 0.933 254 T HN 0.526 nan 8.240 nan 0.000 0.442 255 N N 2.258 121.002 118.700 0.073 0.000 2.456 255 N HA 0.548 5.288 4.740 0.000 0.000 0.288 255 N C -1.256 174.327 175.510 0.121 0.000 1.059 255 N CA -0.414 52.659 53.050 0.039 0.000 0.946 255 N CB 1.343 39.724 38.487 -0.176 0.000 1.150 255 N HN 0.476 nan 8.380 nan 0.000 0.479 256 F N 1.073 120.877 119.950 -0.243 0.000 2.569 256 F HA 0.541 5.068 4.527 0.000 0.000 0.312 256 F C -0.857 174.797 175.800 -0.244 0.000 1.109 256 F CA -1.027 56.766 58.000 -0.345 0.000 0.919 256 F CB 1.233 39.957 39.000 -0.460 0.000 1.211 256 F HN 0.484 nan 8.300 nan 0.000 0.446 257 S N 2.498 117.842 115.700 -0.593 0.000 2.537 257 S HA 0.767 5.237 4.470 0.000 0.000 0.271 257 S C -0.903 173.309 174.600 -0.647 0.000 1.148 257 S CA -0.394 57.461 58.200 -0.574 0.000 0.868 257 S CB 1.496 64.604 63.200 -0.154 0.000 1.115 257 S HN 0.915 nan 8.310 nan 0.000 0.461 258 T N -0.681 113.539 114.554 -0.557 0.000 2.937 258 T HA 0.511 4.861 4.350 0.000 0.000 0.283 258 T C 1.016 175.471 174.700 -0.408 0.000 1.012 258 T CA -0.905 60.947 62.100 -0.414 0.000 0.997 258 T CB 1.385 70.067 68.868 -0.311 0.000 1.136 258 T HN 0.740 nan 8.240 nan 0.000 0.551 259 K N 0.165 120.347 120.400 -0.362 0.000 2.044 259 K HA -0.167 4.153 4.320 0.000 0.000 0.210 259 K C 2.445 178.864 176.600 -0.302 0.000 1.049 259 K CA 1.533 57.623 56.287 -0.328 0.000 0.927 259 K CB -0.904 31.491 32.500 -0.174 0.000 0.713 259 K HN 0.705 nan 8.250 nan 0.000 0.443 260 A N 1.280 123.892 122.820 -0.347 0.000 1.873 260 A HA -0.246 4.074 4.320 0.000 0.000 0.218 260 A C 2.159 179.523 177.584 -0.367 0.000 1.193 260 A CA 2.246 53.986 52.037 -0.495 0.000 0.629 260 A CB -0.586 17.906 19.000 -0.846 0.000 0.826 260 A HN 0.374 nan 8.150 nan 0.000 0.447 261 M N -1.503 117.932 119.600 -0.275 0.000 2.229 261 M HA -0.120 4.360 4.480 0.000 0.000 0.264 261 M C 2.354 178.599 176.300 -0.091 0.000 1.063 261 M CA 1.316 56.548 55.300 -0.114 0.000 1.114 261 M CB -0.297 32.242 32.600 -0.101 0.000 1.387 261 M HN 0.360 nan 8.290 nan 0.000 0.420 262 R N 0.098 120.502 120.500 -0.160 0.000 2.090 262 R HA 0.025 4.365 4.340 0.000 0.000 0.228 262 R C 0.532 176.780 176.300 -0.088 0.000 1.110 262 R CA 0.619 56.643 56.100 -0.127 0.000 0.973 262 R CB -0.057 30.096 30.300 -0.246 0.000 0.869 262 R HN 0.465 nan 8.270 nan 0.000 0.440 263 E N 0.816 120.950 120.200 -0.109 0.000 2.369 263 E HA 0.009 4.359 4.350 0.000 0.000 0.255 263 E C -0.379 176.204 176.600 -0.028 0.000 1.172 263 E CA -0.501 55.857 56.400 -0.070 0.000 0.932 263 E CB 0.571 30.218 29.700 -0.087 0.000 1.040 263 E HN -0.103 nan 8.360 nan 0.000 0.454 264 E N 1.617 121.810 120.200 -0.010 0.000 2.481 264 E HA -0.139 4.211 4.350 0.000 0.000 0.263 264 E C -0.368 176.252 176.600 0.032 0.000 0.992 264 E CA 0.579 56.984 56.400 0.009 0.000 0.938 264 E CB 0.012 29.717 29.700 0.008 0.000 0.933 264 E HN 0.443 nan 8.360 nan 0.000 0.453 265 N N 2.119 120.839 118.700 0.034 0.000 2.693 265 N HA -0.218 4.522 4.740 0.000 0.000 0.249 265 N C 0.839 176.413 175.510 0.106 0.000 1.119 265 N CA 0.856 53.936 53.050 0.050 0.000 0.717 265 N CB -1.182 37.331 38.487 0.042 0.000 1.071 265 N HN 0.635 nan 8.380 nan 0.000 0.555 266 G N 0.402 109.264 108.800 0.104 0.000 2.470 266 G HA2 -0.193 3.767 3.960 0.000 0.000 0.220 266 G HA3 -0.193 3.767 3.960 0.000 0.000 0.220 266 G C 1.587 176.588 174.900 0.168 0.000 1.121 266 G CA 0.804 46.007 45.100 0.170 0.000 0.766 266 G HN 0.356 nan 8.290 nan 0.000 0.553 267 L N 0.860 122.126 121.223 0.073 0.000 2.197 267 L HA -0.084 4.256 4.340 0.000 0.000 0.215 267 L C 2.495 179.367 176.870 0.004 0.000 1.095 267 L CA 2.219 57.076 54.840 0.028 0.000 0.764 267 L CB -0.428 41.630 42.059 -0.001 0.000 0.897 267 L HN 0.232 nan 8.230 nan 0.000 0.436 268 K N -1.437 118.954 120.400 -0.015 0.000 2.026 268 K HA -0.232 4.088 4.320 0.000 0.000 0.208 268 K C 2.115 178.600 176.600 -0.192 0.000 1.048 268 K CA 2.134 58.332 56.287 -0.148 0.000 0.929 268 K CB -0.354 31.982 32.500 -0.273 0.000 0.713 268 K HN 0.437 nan 8.250 nan 0.000 0.439 269 Y N 0.779 121.056 120.300 -0.039 0.000 2.263 269 Y HA -0.089 4.461 4.550 0.000 0.000 0.292 269 Y C 2.161 178.035 175.900 -0.044 0.000 1.130 269 Y CA 0.829 58.907 58.100 -0.037 0.000 1.179 269 Y CB -0.171 38.267 38.460 -0.038 0.000 0.998 269 Y HN -0.003 nan 8.280 nan 0.000 0.532 270 I N 0.325 120.961 120.570 0.111 0.000 2.091 270 I HA -0.369 3.801 4.170 0.000 0.000 0.239 270 I C 2.161 178.189 176.117 -0.149 0.000 1.061 270 I CA 1.839 63.140 61.300 0.002 0.000 1.317 270 I CB -0.385 37.643 38.000 0.046 0.000 1.031 270 I HN 0.244 nan 8.210 nan 0.000 0.401 271 E N 0.241 120.379 120.200 -0.104 0.000 2.153 271 E HA -0.246 4.104 4.350 0.000 0.000 0.194 271 E C 2.088 178.624 176.600 -0.107 0.000 0.988 271 E CA 1.100 57.430 56.400 -0.117 0.000 0.811 271 E CB -0.007 29.640 29.700 -0.088 0.000 0.746 271 E HN 0.459 nan 8.360 nan 0.000 0.466 272 E N -0.118 120.030 120.200 -0.087 0.000 2.051 272 E HA -0.152 4.198 4.350 0.000 0.000 0.192 272 E C 2.126 178.705 176.600 -0.034 0.000 0.991 272 E CA 1.492 57.854 56.400 -0.062 0.000 0.799 272 E CB 0.105 29.771 29.700 -0.056 0.000 0.748 272 E HN 0.211 nan 8.360 nan 0.000 0.449 273 S N 0.602 116.290 115.700 -0.020 0.000 2.406 273 S HA -0.064 4.406 4.470 0.000 0.000 0.228 273 S C 2.046 176.604 174.600 -0.070 0.000 1.020 273 S CA 0.446 58.662 58.200 0.027 0.000 0.965 273 S CB -0.300 63.007 63.200 0.178 0.000 0.798 273 S HN 0.161 nan 8.310 nan 0.000 0.488 274 I N 1.888 122.317 120.570 -0.235 0.000 2.208 274 I HA -0.207 3.963 4.170 0.000 0.000 0.245 274 I C 2.896 178.960 176.117 -0.089 0.000 1.097 274 I CA 1.660 62.852 61.300 -0.180 0.000 1.363 274 I CB -0.369 37.503 38.000 -0.213 0.000 1.051 274 I HN 0.270 nan 8.210 nan 0.000 0.413 275 E N 1.656 121.797 120.200 -0.098 0.000 2.038 275 E HA -0.242 4.108 4.350 0.000 0.000 0.195 275 E C 2.047 178.566 176.600 -0.134 0.000 1.000 275 E CA 1.755 58.090 56.400 -0.109 0.000 0.803 275 E CB -0.068 29.585 29.700 -0.077 0.000 0.750 275 E HN 0.312 nan 8.360 nan 0.000 0.448 276 K N -0.166 120.190 120.400 -0.074 0.000 2.097 276 K HA -0.101 4.219 4.320 0.000 0.000 0.206 276 K C 2.303 178.851 176.600 -0.086 0.000 1.049 276 K CA 1.319 57.579 56.287 -0.044 0.000 0.933 276 K CB -0.238 32.281 32.500 0.033 0.000 0.717 276 K HN 0.164 nan 8.250 nan 0.000 0.442 277 L N 1.152 122.309 121.223 -0.110 0.000 2.046 277 L HA -0.213 4.127 4.340 0.000 0.000 0.208 277 L C 2.624 179.157 176.870 -0.562 0.000 1.077 277 L CA 1.488 56.220 54.840 -0.179 0.000 0.747 277 L CB -0.669 41.406 42.059 0.028 0.000 0.896 277 L HN 0.308 nan 8.230 nan 0.000 0.432 278 S N -0.424 114.695 115.700 -0.969 0.000 2.419 278 S HA -0.239 4.231 4.470 0.000 0.000 0.235 278 S C 1.796 176.019 174.600 -0.628 0.000 1.019 278 S CA 1.182 58.486 58.200 -1.493 0.000 0.982 278 S CB -0.305 62.344 63.200 -0.919 0.000 0.789 278 S HN 0.368 nan 8.310 nan 0.000 0.490 279 K N 0.229 120.429 120.400 -0.333 0.000 2.404 279 K HA 0.293 4.613 4.320 0.000 0.000 0.194 279 K C 1.178 177.744 176.600 -0.058 0.000 1.023 279 K CA 0.100 56.297 56.287 -0.149 0.000 1.094 279 K CB 0.205 32.647 32.500 -0.096 0.000 0.841 279 K HN 0.232 nan 8.250 nan 0.000 0.523 280 R N -0.989 119.488 120.500 -0.037 0.000 2.637 280 R HA 0.073 4.413 4.340 0.000 0.000 0.446 280 R C 0.500 176.949 176.300 0.249 0.000 1.024 280 R CA -0.024 56.151 56.100 0.125 0.000 1.080 280 R CB 0.130 30.531 30.300 0.169 0.000 1.421 280 R HN 0.150 nan 8.270 nan 0.000 0.593 281 H N 0.801 119.920 119.070 0.082 0.000 2.265 281 H HA -0.190 4.366 4.556 0.000 0.000 0.295 281 H C 1.954 177.377 175.328 0.159 0.000 1.084 281 H CA 2.344 58.496 56.048 0.173 0.000 1.261 281 H CB 0.457 30.347 29.762 0.214 0.000 1.360 281 H HN 0.065 nan 8.280 nan 0.000 0.487 282 Q N -0.630 119.261 119.800 0.151 0.000 2.112 282 Q HA -0.224 4.116 4.340 0.000 0.000 0.206 282 Q C 2.186 178.199 176.000 0.023 0.000 0.987 282 Q CA 2.151 57.989 55.803 0.058 0.000 0.858 282 Q CB -0.800 28.003 28.738 0.108 0.000 0.905 282 Q HN 0.728 nan 8.270 nan 0.000 0.420 283 Y N -0.489 119.797 120.300 -0.023 0.000 2.224 283 Y HA -0.261 4.289 4.550 0.000 0.000 0.289 283 Y C 2.127 177.907 175.900 -0.200 0.000 1.146 283 Y CA 2.113 60.168 58.100 -0.075 0.000 1.182 283 Y CB -0.149 38.289 38.460 -0.037 0.000 0.983 283 Y HN 0.326 nan 8.280 nan 0.000 0.524 284 H N -0.770 118.198 119.070 -0.171 0.000 2.326 284 H HA -0.146 4.410 4.556 0.000 0.000 0.301 284 H C 2.246 177.057 175.328 -0.862 0.000 1.081 284 H CA 1.621 57.315 56.048 -0.591 0.000 1.334 284 H CB 0.034 29.460 29.762 -0.559 0.000 1.385 284 H HN 0.301 nan 8.280 nan 0.000 0.504 285 I N 1.156 121.451 120.570 -0.458 0.000 2.151 285 I HA -0.293 3.877 4.170 0.000 0.000 0.243 285 I C 2.530 178.541 176.117 -0.176 0.000 1.080 285 I CA 1.158 62.289 61.300 -0.282 0.000 1.339 285 I CB -1.019 36.838 38.000 -0.238 0.000 1.039 285 I HN 0.176 nan 8.210 nan 0.000 0.409 286 R N 0.143 120.516 120.500 -0.212 0.000 2.139 286 R HA -0.166 4.174 4.340 0.000 0.000 0.243 286 R C 1.974 178.170 176.300 -0.173 0.000 1.145 286 R CA 1.640 57.630 56.100 -0.184 0.000 0.976 286 R CB -0.156 30.001 30.300 -0.239 0.000 0.866 286 R HN 0.429 nan 8.270 nan 0.000 0.449 287 A N -1.326 121.350 122.820 -0.240 0.000 2.267 287 A HA 0.049 4.369 4.320 0.000 0.000 0.213 287 A C 1.032 178.748 177.584 0.221 0.000 1.192 287 A CA 0.076 52.055 52.037 -0.097 0.000 0.851 287 A CB 0.070 18.928 19.000 -0.237 0.000 0.881 287 A HN 0.379 nan 8.150 nan 0.000 0.494 288 Y N 0.374 120.641 120.300 -0.054 0.000 2.468 288 Y HA 0.204 4.754 4.550 0.000 0.000 0.268 288 Y C -0.087 175.803 175.900 -0.016 0.000 1.177 288 Y CA -0.111 57.978 58.100 -0.018 0.000 1.265 288 Y CB 0.308 38.776 38.460 0.014 0.000 1.103 288 Y HN 0.649 nan 8.280 nan 0.000 0.522 289 D N -3.238 117.239 120.400 0.129 0.000 2.722 289 D HA 0.120 4.760 4.640 0.000 0.000 0.231 289 D C -2.931 173.408 176.300 0.065 0.000 1.218 289 D CA -1.885 52.160 54.000 0.075 0.000 0.753 289 D CB 1.360 42.201 40.800 0.067 0.000 1.471 289 D HN -0.333 nan 8.370 nan 0.000 0.455 290 P HA 0.060 nan 4.420 nan 0.000 0.239 290 P C 0.087 177.417 177.300 0.050 0.000 1.184 290 P CA 0.536 63.680 63.100 0.074 0.000 0.760 290 P CB 0.193 31.953 31.700 0.100 0.000 0.884 291 K N -0.747 119.678 120.400 0.041 0.000 2.593 291 K HA 0.332 4.652 4.320 0.000 0.000 0.208 291 K C 0.932 177.543 176.600 0.019 0.000 1.051 291 K CA 0.181 56.484 56.287 0.027 0.000 1.111 291 K CB -0.207 32.309 32.500 0.026 0.000 0.849 291 K HN 0.021 nan 8.250 nan 0.000 0.479 292 G N 0.595 109.403 108.800 0.013 0.000 2.175 292 G HA2 -0.328 3.632 3.960 0.000 0.000 0.265 292 G HA3 -0.328 3.632 3.960 0.000 0.000 0.265 292 G C 0.692 175.588 174.900 -0.007 0.000 0.979 292 G CA 0.577 45.672 45.100 -0.008 0.000 0.663 292 G HN 0.603 nan 8.290 nan 0.000 0.533 293 G N -2.231 106.578 108.800 0.016 0.000 2.260 293 G HA2 -0.001 3.959 3.960 0.000 0.000 0.179 293 G HA3 -0.001 3.959 3.960 0.000 0.000 0.179 293 G C 0.944 175.863 174.900 0.033 0.000 1.002 293 G CA 0.479 45.592 45.100 0.023 0.000 0.677 293 G HN 0.877 nan 8.290 nan 0.000 0.486 294 L N 1.474 122.715 121.223 0.030 0.000 2.093 294 L HA 0.159 4.499 4.340 0.000 0.000 0.208 294 L C 2.329 179.222 176.870 0.039 0.000 1.085 294 L CA 2.293 57.152 54.840 0.032 0.000 0.755 294 L CB -0.527 41.548 42.059 0.025 0.000 0.904 294 L HN 0.195 nan 8.230 nan 0.000 0.435 295 D N -0.925 119.500 120.400 0.041 0.000 2.103 295 D HA -0.149 4.491 4.640 0.000 0.000 0.199 295 D C 1.914 178.246 176.300 0.053 0.000 0.978 295 D CA 0.789 54.817 54.000 0.046 0.000 0.829 295 D CB -0.139 40.690 40.800 0.047 0.000 0.981 295 D HN 0.186 nan 8.370 nan 0.000 0.464 296 N N 0.607 119.342 118.700 0.059 0.000 2.364 296 N HA -0.066 4.674 4.740 0.000 0.000 0.183 296 N C 1.538 177.090 175.510 0.070 0.000 1.022 296 N CA 0.759 53.851 53.050 0.070 0.000 0.883 296 N CB -0.048 38.490 38.487 0.085 0.000 0.965 296 N HN 0.070 nan 8.380 nan 0.000 0.438 297 A N 0.944 123.801 122.820 0.062 0.000 1.978 297 A HA -0.129 4.191 4.320 0.000 0.000 0.220 297 A C 2.179 179.804 177.584 0.067 0.000 1.170 297 A CA 1.144 53.218 52.037 0.062 0.000 0.636 297 A CB -0.338 18.695 19.000 0.054 0.000 0.810 297 A HN 0.310 nan 8.150 nan 0.000 0.448 298 R N -1.359 119.180 120.500 0.066 0.000 2.189 298 R HA -0.002 4.338 4.340 0.000 0.000 0.218 298 R C 2.334 178.682 176.300 0.079 0.000 1.074 298 R CA 1.215 57.358 56.100 0.071 0.000 0.991 298 R CB -0.133 30.204 30.300 0.062 0.000 0.883 298 R HN 0.614 nan 8.270 nan 0.000 0.457 299 R N 0.617 121.162 120.500 0.076 0.000 2.123 299 R HA 0.117 4.457 4.340 0.000 0.000 0.209 299 R C 0.201 176.556 176.300 0.092 0.000 1.078 299 R CA 0.280 56.429 56.100 0.081 0.000 1.028 299 R CB 0.307 30.652 30.300 0.074 0.000 0.939 299 R HN 0.045 nan 8.270 nan 0.000 0.463 300 L N 2.821 124.094 121.223 0.083 0.000 2.356 300 L HA 0.202 4.542 4.340 0.000 0.000 0.282 300 L C 0.316 177.211 176.870 0.042 0.000 1.132 300 L CA -0.164 54.719 54.840 0.071 0.000 0.923 300 L CB 1.392 43.502 42.059 0.085 0.000 1.278 300 L HN 0.351 nan 8.230 nan 0.000 0.436 301 T N -3.143 111.422 114.554 0.020 0.000 3.058 301 T HA 0.323 4.673 4.350 0.000 0.000 0.278 301 T C 1.236 175.739 174.700 -0.328 0.000 0.974 301 T CA 0.319 62.387 62.100 -0.053 0.000 0.893 301 T CB 1.084 70.019 68.868 0.113 0.000 1.138 301 T HN 0.667 nan 8.240 nan 0.000 0.529 302 G N 1.846 110.501 108.800 -0.241 0.000 2.812 302 G HA2 -0.216 3.744 3.960 0.000 0.000 0.219 302 G HA3 -0.216 3.744 3.960 0.000 0.000 0.219 302 G C 0.014 174.740 174.900 -0.289 0.000 1.275 302 G CA -0.108 44.777 45.100 -0.357 0.000 0.769 302 G HN 0.597 nan 8.290 nan 0.000 0.527 303 F N 1.744 121.704 119.950 0.017 0.000 2.480 303 F HA 0.496 5.023 4.527 0.000 0.000 0.319 303 F C 1.822 177.621 175.800 -0.001 0.000 1.230 303 F CA 0.445 58.395 58.000 -0.083 0.000 1.285 303 F CB 0.010 38.908 39.000 -0.170 0.000 1.208 303 F HN 0.424 nan 8.300 nan 0.000 0.579 304 H N -0.961 118.223 119.070 0.189 0.000 2.791 304 H HA -0.189 4.367 4.556 0.000 0.000 0.302 304 H C -0.056 175.306 175.328 0.057 0.000 1.198 304 H CA 0.519 56.620 56.048 0.089 0.000 1.145 304 H CB -2.198 27.617 29.762 0.090 0.000 1.385 304 H HN 0.780 nan 8.280 nan 0.000 0.409 305 E N -0.804 119.452 120.200 0.093 0.000 2.271 305 E HA -0.177 4.173 4.350 0.000 0.000 0.223 305 E C 0.138 176.782 176.600 0.073 0.000 1.223 305 E CA 1.065 57.498 56.400 0.056 0.000 0.704 305 E CB -1.100 28.623 29.700 0.039 0.000 1.194 305 E HN 0.762 nan 8.360 nan 0.000 0.375 306 T N -2.881 111.711 114.554 0.063 0.000 2.916 306 T HA 0.678 5.028 4.350 0.000 0.000 0.292 306 T C 0.319 175.017 174.700 -0.003 0.000 1.055 306 T CA -0.488 61.645 62.100 0.055 0.000 1.009 306 T CB 1.936 70.856 68.868 0.088 0.000 1.118 306 T HN 0.224 nan 8.240 nan 0.000 0.497 307 S N 1.802 117.498 115.700 -0.006 0.000 2.645 307 S HA 0.339 4.809 4.470 0.000 0.000 0.266 307 S C 0.180 174.761 174.600 -0.033 0.000 1.258 307 S CA -0.992 57.185 58.200 -0.039 0.000 0.990 307 S CB 0.213 63.387 63.200 -0.044 0.000 0.967 307 S HN 0.827 nan 8.310 nan 0.000 0.556 308 N N 0.224 118.888 118.700 -0.060 0.000 2.520 308 N HA 0.098 4.838 4.740 0.000 0.000 0.273 308 N C 0.870 176.409 175.510 0.048 0.000 1.155 308 N CA -0.231 52.794 53.050 -0.043 0.000 0.967 308 N CB 0.705 39.143 38.487 -0.081 0.000 1.092 308 N HN 0.801 nan 8.380 nan 0.000 0.457 309 I N 3.272 123.891 120.570 0.080 0.000 2.567 309 I HA -0.259 3.911 4.170 0.000 0.000 0.257 309 I C 1.083 177.357 176.117 0.263 0.000 1.184 309 I CA 0.965 62.362 61.300 0.161 0.000 1.451 309 I CB 0.107 38.171 38.000 0.106 0.000 1.089 309 I HN 0.502 nan 8.210 nan 0.000 0.441 310 N N 0.620 119.409 118.700 0.150 0.000 2.368 310 N HA 0.002 4.742 4.740 0.000 0.000 0.176 310 N C -0.265 175.268 175.510 0.037 0.000 1.021 310 N CA 0.702 53.830 53.050 0.130 0.000 0.888 310 N CB 0.084 38.607 38.487 0.059 0.000 0.995 310 N HN 0.382 nan 8.380 nan 0.000 0.437 311 D N 0.185 120.536 120.400 -0.082 0.000 2.375 311 D HA 0.130 4.770 4.640 0.000 0.000 0.247 311 D C -0.669 175.391 176.300 -0.400 0.000 1.061 311 D CA -0.522 53.359 54.000 -0.199 0.000 0.834 311 D CB 1.552 42.294 40.800 -0.097 0.000 1.247 311 D HN -0.068 nan 8.370 nan 0.000 0.489 312 F N 2.054 121.628 119.950 -0.627 0.000 2.418 312 F HA 0.287 4.814 4.527 0.000 0.000 0.341 312 F C 0.333 176.024 175.800 -0.182 0.000 1.120 312 F CA 0.281 58.018 58.000 -0.438 0.000 1.232 312 F CB 0.697 39.522 39.000 -0.292 0.000 1.175 312 F HN 0.332 nan 8.300 nan 0.000 0.569 313 S N 3.654 118.992 115.700 -0.604 0.000 2.565 313 S HA 0.901 5.371 4.470 0.000 0.000 0.269 313 S C -1.268 173.076 174.600 -0.426 0.000 1.153 313 S CA -0.570 57.453 58.200 -0.296 0.000 0.835 313 S CB 1.273 64.372 63.200 -0.168 0.000 1.122 313 S HN 1.190 nan 8.310 nan 0.000 0.462 314 A N 0.153 122.887 122.820 -0.143 0.000 2.556 314 A HA 1.064 5.384 4.320 0.000 0.000 0.294 314 A C -0.082 177.474 177.584 -0.046 0.000 1.091 314 A CA -0.445 51.534 52.037 -0.095 0.000 0.704 314 A CB 1.357 20.368 19.000 0.018 0.000 1.300 314 A HN 2.275 nan 8.150 nan 0.000 0.406 315 G N -0.845 107.932 108.800 -0.039 0.000 2.556 315 G HA2 0.579 4.539 3.960 0.000 0.000 0.294 315 G HA3 0.579 4.539 3.960 0.000 0.000 0.294 315 G C -1.404 173.484 174.900 -0.021 0.000 1.516 315 G CA -0.345 44.738 45.100 -0.028 0.000 0.824 315 G HN 1.224 nan 8.290 nan 0.000 0.535 316 V N 1.424 121.327 119.914 -0.019 0.000 2.555 316 V HA 0.442 4.562 4.120 0.000 0.000 0.286 316 V C 1.484 177.570 176.094 -0.013 0.000 1.044 316 V CA 0.786 63.075 62.300 -0.017 0.000 1.026 316 V CB 0.696 32.508 31.823 -0.018 0.000 0.981 316 V HN 2.477 nan 8.190 nan 0.000 0.480 317 A N 4.025 126.840 122.820 -0.009 0.000 2.596 317 A HA -0.222 4.099 4.320 0.000 0.000 0.300 317 A C 0.567 178.147 177.584 -0.008 0.000 1.495 317 A CA 1.103 53.139 52.037 -0.002 0.000 0.769 317 A CB -1.598 17.403 19.000 0.002 0.000 1.047 317 A HN 0.931 nan 8.150 nan 0.000 0.436 318 N N -0.058 118.633 118.700 -0.015 0.000 2.546 318 N HA 0.334 5.074 4.740 0.000 0.000 0.238 318 N C 1.155 176.647 175.510 -0.031 0.000 0.984 318 N CA -0.835 52.200 53.050 -0.025 0.000 0.935 318 N CB 0.467 38.933 38.487 -0.036 0.000 1.122 318 N HN 0.327 nan 8.380 nan 0.000 0.510 319 R N 1.971 122.457 120.500 -0.022 0.000 2.152 319 R HA 0.001 4.341 4.340 0.000 0.000 0.232 319 R C 1.234 177.518 176.300 -0.027 0.000 1.117 319 R CA 0.963 57.052 56.100 -0.019 0.000 0.981 319 R CB -0.353 29.943 30.300 -0.008 0.000 0.870 319 R HN 0.556 nan 8.270 nan 0.000 0.451 320 G N -0.226 108.554 108.800 -0.034 0.000 3.141 320 G HA2 0.308 4.268 3.960 0.000 0.000 0.218 320 G HA3 0.308 4.268 3.960 0.000 0.000 0.218 320 G C 0.207 175.068 174.900 -0.065 0.000 1.170 320 G CA 0.254 45.330 45.100 -0.040 0.000 0.769 320 G HN 0.319 nan 8.290 nan 0.000 0.546 321 A N -0.390 122.382 122.820 -0.080 0.000 2.269 321 A HA 0.679 4.999 4.320 0.000 0.000 0.319 321 A C 1.511 179.004 177.584 -0.151 0.000 1.110 321 A CA 0.010 51.973 52.037 -0.124 0.000 0.847 321 A CB 1.036 19.962 19.000 -0.123 0.000 1.161 321 A HN 0.083 nan 8.150 nan 0.000 0.497 322 S N -0.260 115.289 115.700 -0.252 0.000 2.382 322 S HA 0.003 4.473 4.470 0.000 0.000 0.228 322 S C 0.601 175.088 174.600 -0.188 0.000 1.027 322 S CA 1.081 59.125 58.200 -0.260 0.000 0.991 322 S CB -0.242 62.623 63.200 -0.558 0.000 0.823 322 S HN 0.533 nan 8.310 nan 0.000 0.469 323 I N 0.779 121.216 120.570 -0.223 0.000 2.545 323 I HA 0.448 4.618 4.170 0.000 0.000 0.292 323 I C -0.145 175.967 176.117 -0.008 0.000 1.040 323 I CA -0.510 60.775 61.300 -0.024 0.000 1.068 323 I CB 1.870 39.892 38.000 0.036 0.000 1.251 323 I HN 0.035 nan 8.210 nan 0.000 0.424 324 R N 5.985 126.524 120.500 0.064 0.000 2.480 324 R HA 0.685 5.025 4.340 0.000 0.000 0.306 324 R C -1.358 175.000 176.300 0.097 0.000 0.958 324 R CA -0.598 55.527 56.100 0.042 0.000 0.861 324 R CB 1.602 31.907 30.300 0.008 0.000 1.171 324 R HN 0.566 nan 8.270 nan 0.000 0.445 325 I N 6.831 127.428 120.570 0.046 0.000 2.304 325 I HA 0.292 4.462 4.170 0.000 0.000 0.291 325 I C -1.978 174.121 176.117 -0.029 0.000 1.018 325 I CA -2.486 58.823 61.300 0.016 0.000 1.260 325 I CB 1.631 39.626 38.000 -0.009 0.000 1.390 325 I HN 0.419 nan 8.210 nan 0.000 0.475 326 P HA -0.001 nan 4.420 nan 0.000 0.265 326 P C 0.625 177.893 177.300 -0.055 0.000 1.187 326 P CA -0.043 63.017 63.100 -0.066 0.000 0.766 326 P CB 0.622 32.228 31.700 -0.157 0.000 0.820 327 R N 2.067 122.557 120.500 -0.017 0.000 2.096 327 R HA -0.173 4.167 4.340 0.000 0.000 0.240 327 R C 1.893 178.182 176.300 -0.018 0.000 1.139 327 R CA 2.560 58.653 56.100 -0.012 0.000 0.952 327 R CB -0.903 29.399 30.300 0.003 0.000 0.854 327 R HN 0.628 nan 8.270 nan 0.000 0.436 328 T N -2.035 112.512 114.554 -0.012 0.000 3.035 328 T HA 0.007 4.357 4.350 0.000 0.000 0.268 328 T C 1.828 176.508 174.700 -0.033 0.000 1.109 328 T CA 0.915 63.010 62.100 -0.008 0.000 1.119 328 T CB 0.022 68.900 68.868 0.017 0.000 0.900 328 T HN 0.051 nan 8.240 nan 0.000 0.503 329 V N 1.608 121.472 119.914 -0.084 0.000 2.379 329 V HA 0.081 4.201 4.120 0.000 0.000 0.245 329 V C 3.068 179.122 176.094 -0.067 0.000 1.044 329 V CA 1.753 63.982 62.300 -0.119 0.000 1.036 329 V CB -1.315 30.348 31.823 -0.267 0.000 0.664 329 V HN 0.665 nan 8.190 nan 0.000 0.453 330 G N -0.678 108.089 108.800 -0.055 0.000 2.440 330 G HA2 -0.246 3.714 3.960 0.000 0.000 0.218 330 G HA3 -0.246 3.714 3.960 0.000 0.000 0.218 330 G C 1.451 176.338 174.900 -0.022 0.000 1.154 330 G CA 0.652 45.732 45.100 -0.034 0.000 0.767 330 G HN 0.471 nan 8.290 nan 0.000 0.552 331 Q N 0.677 120.466 119.800 -0.018 0.000 2.002 331 Q HA -0.126 4.214 4.340 0.000 0.000 0.204 331 Q C 2.198 178.195 176.000 -0.006 0.000 0.988 331 Q CA 1.613 57.411 55.803 -0.009 0.000 0.843 331 Q CB -0.487 28.249 28.738 -0.002 0.000 0.908 331 Q HN 0.642 nan 8.270 nan 0.000 0.420 332 E N 0.498 120.694 120.200 -0.006 0.000 2.489 332 E HA 0.021 4.371 4.350 0.000 0.000 0.193 332 E C -0.219 176.380 176.600 -0.002 0.000 1.057 332 E CA -0.184 56.216 56.400 -0.000 0.000 0.866 332 E CB 0.130 29.834 29.700 0.007 0.000 0.916 332 E HN 0.244 nan 8.360 nan 0.000 0.500 333 K N 0.638 121.033 120.400 -0.008 0.000 3.088 333 K HA -0.257 4.063 4.320 0.000 0.000 0.273 333 K C -0.470 176.133 176.600 0.004 0.000 1.111 333 K CA 1.133 57.417 56.287 -0.005 0.000 0.803 333 K CB -1.869 30.630 32.500 -0.002 0.000 1.226 333 K HN 0.288 nan 8.250 nan 0.000 0.485 334 K N -2.214 118.185 120.400 -0.002 0.000 2.575 334 K HA 0.720 5.040 4.320 0.000 0.000 0.279 334 K C 0.260 176.856 176.600 -0.006 0.000 0.969 334 K CA -0.667 55.623 56.287 0.004 0.000 0.868 334 K CB 2.308 34.812 32.500 0.007 0.000 1.457 334 K HN 0.069 nan 8.250 nan 0.000 0.426 335 G N 0.197 109.003 108.800 0.009 0.000 2.013 335 G HA2 0.073 4.033 3.960 0.000 0.000 0.076 335 G HA3 0.073 4.033 3.960 0.000 0.000 0.076 335 G C -1.756 173.209 174.900 0.110 0.000 1.053 335 G CA -0.003 45.129 45.100 0.052 0.000 1.230 335 G HN 1.192 nan 8.290 nan 0.000 0.431 336 Y N -0.469 119.866 120.300 0.059 0.000 2.670 336 Y HA 0.827 5.377 4.550 0.000 0.000 0.334 336 Y C -0.692 175.317 175.900 0.182 0.000 1.185 336 Y CA -1.739 56.392 58.100 0.052 0.000 1.053 336 Y CB 0.796 39.258 38.460 0.002 0.000 1.298 336 Y HN 1.273 nan 8.280 nan 0.000 0.459 337 F N -0.735 119.342 119.950 0.211 0.000 2.611 337 F HA 0.770 5.297 4.527 0.000 0.000 0.324 337 F C -0.888 175.128 175.800 0.360 0.000 1.061 337 F CA -1.256 56.846 58.000 0.170 0.000 0.954 337 F CB 2.193 41.259 39.000 0.110 0.000 1.301 337 F HN 0.701 nan 8.300 nan 0.000 0.482 338 E N 1.457 121.877 120.200 0.368 0.000 2.145 338 E HA 0.136 4.486 4.350 0.000 0.000 0.270 338 E C -1.730 175.008 176.600 0.230 0.000 0.906 338 E CA -0.737 55.800 56.400 0.227 0.000 0.761 338 E CB 1.102 30.917 29.700 0.192 0.000 1.116 338 E HN 0.687 nan 8.360 nan 0.000 0.408 339 D N 4.058 124.568 120.400 0.184 0.000 2.339 339 D HA 0.107 4.747 4.640 0.000 0.000 0.241 339 D C 0.248 176.584 176.300 0.060 0.000 1.183 339 D CA -0.122 54.000 54.000 0.203 0.000 0.859 339 D CB 0.650 41.619 40.800 0.282 0.000 1.067 339 D HN 0.474 nan 8.370 nan 0.000 0.484 340 R N 2.907 123.392 120.500 -0.026 0.000 2.356 340 R HA 0.182 4.522 4.340 0.000 0.000 0.234 340 R C 1.462 177.800 176.300 0.064 0.000 0.929 340 R CA -0.021 55.974 56.100 -0.175 0.000 1.084 340 R CB 0.652 30.731 30.300 -0.368 0.000 1.105 340 R HN 0.253 nan 8.270 nan 0.000 0.515 341 R N 0.646 121.237 120.500 0.151 0.000 2.140 341 R HA 0.066 4.406 4.340 0.000 0.000 0.213 341 R C -1.696 174.729 176.300 0.209 0.000 1.059 341 R CA 0.002 56.253 56.100 0.252 0.000 1.000 341 R CB -0.850 29.711 30.300 0.436 0.000 0.910 341 R HN 0.111 nan 8.270 nan 0.000 0.455 342 P HA -0.018 nan 4.420 nan 0.000 0.268 342 P C -0.349 176.917 177.300 -0.056 0.000 1.204 342 P CA 0.346 63.310 63.100 -0.226 0.000 0.768 342 P CB 1.218 32.588 31.700 -0.549 0.000 0.842 343 S N 2.696 118.387 115.700 -0.016 0.000 2.585 343 S HA 0.274 4.744 4.470 0.000 0.000 0.273 343 S C 1.614 176.169 174.600 -0.075 0.000 1.339 343 S CA 0.052 58.248 58.200 -0.006 0.000 1.028 343 S CB 0.088 63.304 63.200 0.028 0.000 0.906 343 S HN 0.445 nan 8.310 nan 0.000 0.528 344 A N 3.336 126.123 122.820 -0.055 0.000 2.131 344 A HA -0.118 4.202 4.320 0.000 0.000 0.220 344 A C 1.635 179.133 177.584 -0.142 0.000 1.158 344 A CA 1.726 53.705 52.037 -0.098 0.000 0.665 344 A CB -0.744 18.259 19.000 0.006 0.000 0.795 344 A HN 0.960 nan 8.150 nan 0.000 0.460 345 N N -0.076 118.590 118.700 -0.057 0.000 2.251 345 N HA 0.040 4.780 4.740 0.000 0.000 0.217 345 N C 0.434 175.890 175.510 -0.089 0.000 1.124 345 N CA 0.358 53.384 53.050 -0.040 0.000 0.843 345 N CB -1.640 36.907 38.487 0.100 0.000 1.024 345 N HN 0.533 nan 8.380 nan 0.000 0.501 346 C N -0.366 118.844 119.300 -0.151 0.000 2.705 346 C HA 0.365 4.825 4.460 0.000 0.000 0.382 346 C C 0.583 175.456 174.990 -0.195 0.000 1.322 346 C CA -1.236 57.706 59.018 -0.125 0.000 2.290 346 C CB 0.169 27.806 27.740 -0.172 0.000 2.650 346 C HN 0.356 nan 8.230 nan 0.000 0.695 347 D N 2.808 123.181 120.400 -0.044 0.000 2.313 347 D HA 0.293 4.933 4.640 0.000 0.000 0.239 347 D C -1.029 175.198 176.300 -0.122 0.000 1.142 347 D CA -2.114 51.906 54.000 0.035 0.000 0.847 347 D CB 1.442 42.450 40.800 0.347 0.000 1.082 347 D HN 0.433 nan 8.370 nan 0.000 0.480 348 P HA -0.148 nan 4.420 nan 0.000 0.218 348 P C 1.621 178.788 177.300 -0.222 0.000 1.149 348 P CA 0.955 63.803 63.100 -0.420 0.000 0.817 348 P CB -0.005 31.320 31.700 -0.626 0.000 0.785 349 F N 0.709 120.713 119.950 0.091 0.000 2.126 349 F HA -0.186 4.341 4.527 0.000 0.000 0.299 349 F C 2.943 178.768 175.800 0.043 0.000 1.096 349 F CA 1.417 59.474 58.000 0.095 0.000 1.255 349 F CB -1.011 38.111 39.000 0.204 0.000 0.997 349 F HN 0.016 nan 8.300 nan 0.000 0.479 350 S N -0.022 115.821 115.700 0.238 0.000 2.383 350 S HA -0.115 4.355 4.470 0.000 0.000 0.227 350 S C 2.029 176.697 174.600 0.114 0.000 1.026 350 S CA 1.149 59.444 58.200 0.158 0.000 0.981 350 S CB -0.477 62.808 63.200 0.142 0.000 0.818 350 S HN 0.100 nan 8.310 nan 0.000 0.472 351 V N 2.072 122.008 119.914 0.035 0.000 2.283 351 V HA -0.123 3.997 4.120 0.000 0.000 0.243 351 V C 2.976 179.052 176.094 -0.030 0.000 1.039 351 V CA 2.150 64.450 62.300 0.001 0.000 1.016 351 V CB -1.527 30.133 31.823 -0.271 0.000 0.650 351 V HN 0.823 nan 8.190 nan 0.000 0.449 352 T N -1.421 112.998 114.554 -0.226 0.000 2.708 352 T HA -0.280 4.070 4.350 0.000 0.000 0.266 352 T C 1.765 176.414 174.700 -0.085 0.000 1.037 352 T CA 1.804 63.631 62.100 -0.455 0.000 1.146 352 T CB -0.429 67.890 68.868 -0.914 0.000 0.865 352 T HN 0.579 nan 8.240 nan 0.000 0.435 353 E N 1.723 121.944 120.200 0.034 0.000 2.038 353 E HA -0.175 4.175 4.350 0.000 0.000 0.195 353 E C 2.540 179.233 176.600 0.155 0.000 1.000 353 E CA 1.232 57.699 56.400 0.113 0.000 0.803 353 E CB -0.547 29.230 29.700 0.128 0.000 0.750 353 E HN 0.611 nan 8.360 nan 0.000 0.448 354 A N 1.066 123.985 122.820 0.165 0.000 1.948 354 A HA -0.204 4.116 4.320 0.000 0.000 0.220 354 A C 2.245 180.019 177.584 0.317 0.000 1.177 354 A CA 1.444 53.593 52.037 0.187 0.000 0.636 354 A CB -0.743 18.262 19.000 0.008 0.000 0.815 354 A HN 0.347 nan 8.150 nan 0.000 0.449 355 L N -0.558 120.863 121.223 0.330 0.000 2.017 355 L HA -0.187 4.153 4.340 0.000 0.000 0.208 355 L C 2.485 179.496 176.870 0.234 0.000 1.073 355 L CA 0.880 55.908 54.840 0.314 0.000 0.745 355 L CB -0.479 41.590 42.059 0.017 0.000 0.894 355 L HN 0.321 nan 8.230 nan 0.000 0.432 356 I N -0.032 120.642 120.570 0.175 0.000 2.127 356 I HA -0.293 3.877 4.170 0.000 0.000 0.241 356 I C 2.703 178.955 176.117 0.225 0.000 1.075 356 I CA 1.559 62.992 61.300 0.222 0.000 1.334 356 I CB -1.220 36.903 38.000 0.204 0.000 1.040 356 I HN 0.275 nan 8.210 nan 0.000 0.405 357 R N -0.104 120.520 120.500 0.208 0.000 2.096 357 R HA -0.182 4.158 4.340 0.000 0.000 0.240 357 R C 2.271 178.690 176.300 0.199 0.000 1.139 357 R CA 2.223 58.442 56.100 0.199 0.000 0.952 357 R CB -0.601 29.816 30.300 0.195 0.000 0.854 357 R HN 0.383 nan 8.270 nan 0.000 0.436 358 T N -0.501 114.201 114.554 0.248 0.000 2.851 358 T HA -0.070 4.280 4.350 0.000 0.000 0.262 358 T C 1.899 176.738 174.700 0.232 0.000 1.043 358 T CA 0.996 63.243 62.100 0.244 0.000 1.140 358 T CB -0.026 69.087 68.868 0.408 0.000 0.872 358 T HN 0.356 nan 8.240 nan 0.000 0.446 359 C N 0.210 119.691 119.300 0.302 0.000 2.512 359 C HA 0.336 4.796 4.460 0.000 0.000 0.276 359 C C 2.178 177.328 174.990 0.267 0.000 1.368 359 C CA 0.026 59.236 59.018 0.321 0.000 1.755 359 C CB -0.674 27.387 27.740 0.535 0.000 2.008 359 C HN 0.367 nan 8.230 nan 0.000 0.511 360 L N -0.880 120.493 121.223 0.249 0.000 2.624 360 L HA 0.336 4.676 4.340 0.000 0.000 0.222 360 L C 1.470 178.421 176.870 0.135 0.000 1.046 360 L CA 1.301 56.257 54.840 0.193 0.000 0.872 360 L CB -0.285 41.903 42.059 0.216 0.000 1.190 360 L HN 0.147 nan 8.230 nan 0.000 0.487 361 L N -0.404 120.903 121.223 0.139 0.000 2.741 361 L HA 0.217 4.557 4.340 0.000 0.000 0.237 361 L C 0.040 176.978 176.870 0.114 0.000 1.178 361 L CA -0.142 54.770 54.840 0.120 0.000 0.973 361 L CB -0.747 41.395 42.059 0.140 0.000 1.255 361 L HN 0.313 nan 8.230 nan 0.000 0.498 362 N N 0.980 119.747 118.700 0.111 0.000 2.685 362 N HA -0.228 4.512 4.740 0.000 0.000 0.251 362 N C -0.205 175.361 175.510 0.094 0.000 1.020 362 N CA 0.505 53.609 53.050 0.090 0.000 0.762 362 N CB -0.886 37.635 38.487 0.056 0.000 0.958 362 N HN 0.572 nan 8.380 nan 0.000 0.539 363 E N 0.142 120.428 120.200 0.145 0.000 2.404 363 E HA 0.273 4.623 4.350 0.000 0.000 0.261 363 E C 0.733 177.421 176.600 0.146 0.000 1.074 363 E CA 0.431 56.978 56.400 0.246 0.000 0.917 363 E CB 0.725 30.629 29.700 0.341 0.000 0.965 363 E HN 0.377 nan 8.360 nan 0.000 0.433 364 T N -1.749 112.922 114.554 0.194 0.000 2.696 364 T HA 0.748 5.098 4.350 0.000 0.000 0.291 364 T C 0.290 174.964 174.700 -0.042 0.000 1.095 364 T CA -0.450 61.669 62.100 0.032 0.000 1.026 364 T CB 1.750 70.644 68.868 0.044 0.000 1.390 364 T HN 0.843 nan 8.240 nan 0.000 0.513 365 G N 0.116 108.869 108.800 -0.078 0.000 2.549 365 G HA2 0.032 3.992 3.960 0.000 0.000 0.404 365 G HA3 0.032 3.992 3.960 0.000 0.000 0.404 365 G C -0.815 174.017 174.900 -0.113 0.000 1.292 365 G CA 0.030 45.060 45.100 -0.116 0.000 0.935 365 G HN 0.758 nan 8.290 nan 0.000 0.512 366 D N 0.751 121.109 120.400 -0.070 0.000 2.395 366 D HA 0.328 4.968 4.640 0.000 0.000 0.213 366 D C 0.646 177.010 176.300 0.105 0.000 1.110 366 D CA 0.765 54.794 54.000 0.049 0.000 0.835 366 D CB 0.957 41.779 40.800 0.037 0.000 0.965 366 D HN 0.533 nan 8.370 nan 0.000 0.505 367 E N 0.545 120.737 120.200 -0.014 0.000 2.372 367 E HA 0.270 4.620 4.350 0.000 0.000 0.279 367 E C -2.585 173.978 176.600 -0.061 0.000 0.946 367 E CA -1.894 54.531 56.400 0.042 0.000 0.769 367 E CB 2.548 32.229 29.700 -0.031 0.000 1.230 367 E HN -0.209 nan 8.360 nan 0.000 0.442 368 P HA 0.060 nan 4.420 nan 0.000 0.267 368 P C -0.668 176.655 177.300 0.040 0.000 1.209 368 P CA 0.137 63.304 63.100 0.112 0.000 0.763 368 P CB 0.076 31.907 31.700 0.218 0.000 0.816 369 F N 1.795 121.786 119.950 0.069 0.000 2.602 369 F HA 0.016 4.543 4.527 0.000 0.000 0.367 369 F C 1.678 177.478 175.800 -0.001 0.000 1.126 369 F CA 0.839 58.807 58.000 -0.053 0.000 1.321 369 F CB 0.248 39.113 39.000 -0.225 0.000 1.094 369 F HN 0.309 nan 8.300 nan 0.000 0.594 370 Q N 1.813 121.685 119.800 0.120 0.000 2.205 370 Q HA 0.481 4.821 4.340 0.000 0.000 0.249 370 Q C -1.115 174.878 176.000 -0.012 0.000 0.948 370 Q CA -0.489 55.404 55.803 0.150 0.000 0.895 370 Q CB 1.743 30.547 28.738 0.111 0.000 1.249 370 Q HN 0.603 nan 8.270 nan 0.000 0.458 371 Y N -0.933 119.422 120.300 0.091 0.000 3.320 371 Y HA 0.461 5.011 4.550 0.000 0.000 0.276 371 Y C -0.305 175.620 175.900 0.042 0.000 2.015 371 Y CA -0.925 57.211 58.100 0.061 0.000 0.982 371 Y CB 0.817 39.307 38.460 0.050 0.000 1.555 371 Y HN 0.286 nan 8.280 nan 0.000 0.545 372 K N 0.000 120.551 120.400 0.251 0.000 2.780 372 K HA 0.000 4.320 4.320 0.000 0.000 0.191 372 K CA 0.000 56.364 56.287 0.129 0.000 0.838 372 K CB 0.000 32.556 32.500 0.093 0.000 1.064 372 K HN 0.000 nan 8.250 nan 0.000 0.543