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 2elf_1_A DATA FIRST_RESID 0 DATA SEQUENCE HXANVAIIGT EKSGRTSLAA NLGKKGTSSD ITXYNNDKEG RNXVFVDAHS DATA SEQUENCE YPKTLKSLIT ALNISDIAVL CIPPQGLDAH TGECIIALDL LGFKHGIIAL DATA SEQUENCE TRSDSTHXHA IDELKAKLKV ITSGTVLQDW ECISLNTNKS AKNPFEGVDE DATA SEQUENCE LKARINEVAE KIEAENAELN SLPARIFIDH AFNVTXXXCV VLGVVKQGIS DATA SEQUENCE KDKDKTKIFP LDRDIEIRSI QSHDVDIDSA PAGTRVGXRL KNVQAKDIER DATA SEQUENCE GFIISDKEIV TTDYTLECTV SKFTKKIEPA SVLHLFVGLQ SEPVRVEKIL DATA SEQUENCE VDGNEVEEAK PGSTCVLELS GNKKLAYSKQ DRFLLANLDL TQRFAAYGFS DATA SEQUENCE K 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 0 H HA 0.000 nan 4.556 nan 0.000 0.296 0 H C 0.000 175.315 175.328 -0.022 0.000 0.993 0 H CA 0.000 56.034 56.048 -0.023 0.000 1.023 0 H CB 0.000 29.748 29.762 -0.024 0.000 1.292 3 N N 1.362 120.002 118.700 -0.100 0.000 2.476 3 N HA 0.521 5.261 4.740 0.000 0.000 0.257 3 N C -0.911 174.560 175.510 -0.066 0.000 0.970 3 N CA -0.157 52.841 53.050 -0.087 0.000 0.938 3 N CB 2.027 40.501 38.487 -0.022 0.000 1.144 3 N HN 0.406 nan 8.380 nan 0.000 0.500 4 V N 0.972 120.806 119.914 -0.133 0.000 2.513 4 V HA 0.697 4.817 4.120 0.000 0.000 0.299 4 V C 0.125 176.258 176.094 0.065 0.000 1.035 4 V CA -1.036 61.243 62.300 -0.035 0.000 0.889 4 V CB 1.584 33.366 31.823 -0.068 0.000 0.988 4 V HN 0.679 nan 8.190 nan 0.000 0.440 5 A N 5.945 128.801 122.820 0.060 0.000 2.276 5 A HA 0.830 5.150 4.320 0.000 0.000 0.316 5 A C -0.556 177.053 177.584 0.040 0.000 1.229 5 A CA -0.451 51.612 52.037 0.045 0.000 0.851 5 A CB 0.339 19.314 19.000 -0.041 0.000 1.165 5 A HN 0.784 nan 8.150 nan 0.000 0.513 6 I N 4.596 125.217 120.570 0.084 0.000 2.330 6 I HA 0.430 4.600 4.170 0.000 0.000 0.289 6 I C -0.111 176.024 176.117 0.029 0.000 1.001 6 I CA -0.226 61.110 61.300 0.060 0.000 1.193 6 I CB 0.769 38.818 38.000 0.081 0.000 1.345 6 I HN 0.725 nan 8.210 nan 0.000 0.461 7 I N 2.782 123.347 120.570 -0.009 0.000 3.239 7 I HA 1.084 5.254 4.170 0.000 0.000 0.314 7 I C -0.040 176.081 176.117 0.006 0.000 1.126 7 I CA -0.673 60.610 61.300 -0.028 0.000 0.973 7 I CB 2.496 40.412 38.000 -0.139 0.000 1.252 7 I HN 0.615 nan 8.210 nan 0.000 0.463 8 G N 0.566 109.392 108.800 0.043 0.000 2.359 8 G HA2 0.261 4.221 3.960 0.000 0.000 0.293 8 G HA3 0.261 4.221 3.960 0.000 0.000 0.293 8 G C -1.003 174.035 174.900 0.230 0.000 1.300 8 G CA -0.164 44.999 45.100 0.105 0.000 0.888 8 G HN 0.870 nan 8.290 nan 0.000 0.541 9 T N -0.231 114.439 114.554 0.194 0.000 2.732 9 T HA 0.437 4.787 4.350 0.000 0.000 0.287 9 T C 0.596 175.360 174.700 0.108 0.000 0.993 9 T CA 0.039 62.256 62.100 0.196 0.000 0.966 9 T CB 0.303 69.278 68.868 0.178 0.000 1.047 9 T HN 0.445 nan 8.240 nan 0.000 0.527 10 E N 1.177 121.420 120.200 0.071 0.000 2.415 10 E HA 0.060 4.410 4.350 0.000 0.000 0.262 10 E C 0.256 176.878 176.600 0.037 0.000 1.038 10 E CA 0.064 56.485 56.400 0.035 0.000 0.921 10 E CB 0.353 30.066 29.700 0.022 0.000 0.950 10 E HN 0.600 nan 8.360 nan 0.000 0.438 11 K N 0.075 120.489 120.400 0.023 0.000 3.035 11 K HA -0.187 4.134 4.320 0.000 0.000 0.262 11 K C 0.544 177.149 176.600 0.009 0.000 1.024 11 K CA 0.783 57.077 56.287 0.011 0.000 0.748 11 K CB -1.710 30.794 32.500 0.007 0.000 1.247 11 K HN 0.557 nan 8.250 nan 0.000 0.482 12 S N -1.421 114.288 115.700 0.016 0.000 2.540 12 S HA 0.305 4.775 4.470 0.000 0.000 0.218 12 S C 1.274 175.866 174.600 -0.013 0.000 0.977 12 S CA 0.310 58.515 58.200 0.009 0.000 0.918 12 S CB 1.034 64.253 63.200 0.032 0.000 0.806 12 S HN 0.838 nan 8.310 nan 0.000 0.496 13 G N 2.069 110.856 108.800 -0.021 0.000 2.136 13 G HA2 -0.313 3.647 3.960 0.000 0.000 0.242 13 G HA3 -0.313 3.647 3.960 0.000 0.000 0.242 13 G C 0.892 175.760 174.900 -0.053 0.000 0.989 13 G CA 0.371 45.441 45.100 -0.049 0.000 0.682 13 G HN 0.519 nan 8.290 nan 0.000 0.522 14 R N -0.418 120.071 120.500 -0.019 0.000 2.082 14 R HA -0.073 4.267 4.340 0.000 0.000 0.234 14 R C 2.742 179.018 176.300 -0.041 0.000 1.136 14 R CA 2.172 58.264 56.100 -0.012 0.000 0.935 14 R CB -0.747 29.577 30.300 0.040 0.000 0.842 14 R HN 0.387 nan 8.270 nan 0.000 0.430 15 T N 0.536 115.078 114.554 -0.020 0.000 2.746 15 T HA -0.107 4.243 4.350 0.000 0.000 0.267 15 T C 2.034 176.644 174.700 -0.151 0.000 1.039 15 T CA 1.613 63.683 62.100 -0.049 0.000 1.142 15 T CB -0.159 68.717 68.868 0.013 0.000 0.866 15 T HN 0.211 nan 8.240 nan 0.000 0.444 16 S N 1.241 116.872 115.700 -0.116 0.000 2.382 16 S HA -0.045 4.425 4.470 0.000 0.000 0.228 16 S C 1.914 176.400 174.600 -0.189 0.000 1.027 16 S CA 0.707 58.826 58.200 -0.136 0.000 0.991 16 S CB -0.440 62.693 63.200 -0.111 0.000 0.823 16 S HN 0.276 nan 8.310 nan 0.000 0.469 17 L N 1.900 123.007 121.223 -0.193 0.000 2.027 17 L HA 0.057 4.397 4.340 0.000 0.000 0.206 17 L C 2.342 179.023 176.870 -0.315 0.000 1.074 17 L CA 1.943 56.650 54.840 -0.222 0.000 0.745 17 L CB -1.162 40.793 42.059 -0.174 0.000 0.898 17 L HN 0.224 nan 8.230 nan 0.000 0.433 18 A N -0.326 122.281 122.820 -0.355 0.000 1.877 18 A HA -0.095 4.225 4.320 0.000 0.000 0.216 18 A C 2.435 179.508 177.584 -0.852 0.000 1.186 18 A CA 1.843 53.565 52.037 -0.525 0.000 0.620 18 A CB -1.289 17.478 19.000 -0.389 0.000 0.822 18 A HN 0.579 nan 8.150 nan 0.000 0.443 19 A N -0.285 121.975 122.820 -0.933 0.000 2.019 19 A HA -0.154 4.166 4.320 0.000 0.000 0.219 19 A C 1.757 179.169 177.584 -0.285 0.000 1.164 19 A CA 1.552 53.141 52.037 -0.746 0.000 0.644 19 A CB -0.490 18.296 19.000 -0.357 0.000 0.805 19 A HN 0.565 nan 8.150 nan 0.000 0.449 20 N N -0.702 117.859 118.700 -0.232 0.000 2.336 20 N HA 0.171 4.912 4.740 0.000 0.000 0.189 20 N C 0.977 176.414 175.510 -0.122 0.000 1.113 20 N CA 0.322 53.328 53.050 -0.073 0.000 0.858 20 N CB 0.332 38.871 38.487 0.087 0.000 0.970 20 N HN 0.474 nan 8.380 nan 0.000 0.471 21 L N -0.913 120.132 121.223 -0.298 0.000 2.590 21 L HA 0.330 4.670 4.340 0.000 0.000 0.227 21 L C 1.034 177.783 176.870 -0.202 0.000 1.099 21 L CA -0.147 54.432 54.840 -0.435 0.000 0.872 21 L CB 0.530 41.909 42.059 -1.133 0.000 1.088 21 L HN -0.018 nan 8.230 nan 0.000 0.479 22 G N 0.140 108.928 108.800 -0.020 0.000 2.550 22 G HA2 0.315 4.275 3.960 0.000 0.000 0.293 22 G HA3 0.315 4.275 3.960 0.000 0.000 0.293 22 G C -1.679 173.377 174.900 0.261 0.000 1.402 22 G CA -0.711 44.514 45.100 0.208 0.000 0.784 22 G HN -0.008 nan 8.290 nan 0.000 0.482 23 K N 0.249 120.793 120.400 0.240 0.000 2.201 23 K HA 0.529 4.849 4.320 0.000 0.000 0.278 23 K C -0.039 176.659 176.600 0.164 0.000 1.027 23 K CA -0.760 55.645 56.287 0.195 0.000 0.909 23 K CB 2.249 34.813 32.500 0.108 0.000 1.062 23 K HN 0.426 nan 8.250 nan 0.000 0.465 24 K N 2.366 122.837 120.400 0.118 0.000 2.466 24 K HA -0.005 4.315 4.320 0.000 0.000 0.278 24 K C -0.100 176.399 176.600 -0.169 0.000 1.048 24 K CA 0.345 56.503 56.287 -0.214 0.000 1.088 24 K CB 0.214 32.642 32.500 -0.121 0.000 0.884 24 K HN 0.877 nan 8.250 nan 0.000 0.478 25 G N 2.327 110.982 108.800 -0.242 0.000 3.407 25 G HA2 0.130 4.090 3.960 0.000 0.000 0.187 25 G HA3 0.130 4.090 3.960 0.000 0.000 0.187 25 G C -0.763 174.031 174.900 -0.176 0.000 1.262 25 G CA -0.529 44.485 45.100 -0.144 0.000 0.808 25 G HN 0.570 nan 8.290 nan 0.000 0.687 26 T N 0.771 115.226 114.554 -0.165 0.000 2.933 26 T HA 0.381 4.731 4.350 0.000 0.000 0.306 26 T C -0.007 174.592 174.700 -0.167 0.000 1.045 26 T CA 0.921 62.893 62.100 -0.214 0.000 1.143 26 T CB 0.730 69.403 68.868 -0.325 0.000 1.003 26 T HN 0.525 nan 8.240 nan 0.000 0.540 27 S N 1.344 116.975 115.700 -0.114 0.000 2.668 27 S HA 0.617 5.087 4.470 0.000 0.000 0.277 27 S C 0.150 174.814 174.600 0.106 0.000 1.170 27 S CA -0.405 57.803 58.200 0.013 0.000 0.994 27 S CB 0.848 64.026 63.200 -0.036 0.000 1.051 27 S HN 0.864 nan 8.310 nan 0.000 0.484 28 S N 3.099 118.941 115.700 0.236 0.000 3.881 28 S HA 0.346 4.816 4.470 0.000 0.000 0.189 28 S C 0.505 175.251 174.600 0.243 0.000 1.135 28 S CA 0.250 58.591 58.200 0.235 0.000 1.435 28 S CB -0.288 63.096 63.200 0.306 0.000 1.506 28 S HN 0.645 nan 8.310 nan 0.000 0.814 29 D N 1.818 122.289 120.400 0.118 0.000 2.350 29 D HA 0.185 4.825 4.640 0.000 0.000 0.213 29 D C 0.955 177.000 176.300 -0.426 0.000 1.031 29 D CA 0.043 54.011 54.000 -0.054 0.000 0.861 29 D CB -0.260 40.527 40.800 -0.023 0.000 0.926 29 D HN 0.746 nan 8.370 nan 0.000 0.520 30 I N -3.429 117.066 120.570 -0.125 0.000 2.934 30 I HA 0.648 4.818 4.170 0.000 0.000 0.306 30 I C -0.876 175.384 176.117 0.237 0.000 1.110 30 I CA -0.843 60.415 61.300 -0.070 0.000 1.019 30 I CB 2.556 40.585 38.000 0.049 0.000 1.227 30 I HN -0.352 nan 8.210 nan 0.000 0.434 34 N N 3.202 122.074 118.700 0.286 0.000 2.456 34 N HA 0.305 5.045 4.740 0.000 0.000 0.288 34 N C -1.045 174.611 175.510 0.243 0.000 1.059 34 N CA -0.418 52.788 53.050 0.260 0.000 0.946 34 N CB 1.717 40.333 38.487 0.214 0.000 1.150 34 N HN 0.585 nan 8.380 nan 0.000 0.479 35 N N 1.570 120.394 118.700 0.207 0.000 2.621 35 N HA 0.034 4.774 4.740 0.000 0.000 0.271 35 N C -1.196 174.315 175.510 0.001 0.000 1.181 35 N CA -0.320 52.817 53.050 0.146 0.000 0.805 35 N CB 0.729 39.381 38.487 0.276 0.000 1.351 35 N HN 0.550 nan 8.380 nan 0.000 0.539 36 D N 1.768 122.102 120.400 -0.110 0.000 2.501 36 D HA 0.138 4.778 4.640 0.000 0.000 0.224 36 D C 0.211 176.439 176.300 -0.119 0.000 1.202 36 D CA -0.093 53.757 54.000 -0.250 0.000 0.829 36 D CB 0.415 40.863 40.800 -0.586 0.000 1.023 36 D HN 0.365 nan 8.370 nan 0.000 0.499 37 K N 0.385 120.755 120.400 -0.049 0.000 2.367 37 K HA 0.120 4.440 4.320 0.000 0.000 0.194 37 K C 0.685 177.271 176.600 -0.022 0.000 1.027 37 K CA 0.244 56.514 56.287 -0.028 0.000 1.075 37 K CB 0.755 33.251 32.500 -0.008 0.000 0.845 37 K HN 0.138 nan 8.250 nan 0.000 0.529 38 E N -0.133 120.056 120.200 -0.018 0.000 2.558 38 E HA 0.134 4.484 4.350 0.000 0.000 0.205 38 E C 0.615 177.193 176.600 -0.037 0.000 1.006 38 E CA -0.005 56.386 56.400 -0.015 0.000 0.961 38 E CB 1.110 30.817 29.700 0.013 0.000 1.044 38 E HN 0.393 nan 8.360 nan 0.000 0.465 39 G N 1.768 110.536 108.800 -0.054 0.000 2.981 39 G HA2 -0.203 3.758 3.960 0.000 0.000 0.198 39 G HA3 -0.203 3.758 3.960 0.000 0.000 0.198 39 G C 0.217 175.074 174.900 -0.071 0.000 1.806 39 G CA -0.712 44.337 45.100 -0.085 0.000 1.374 39 G HN 0.121 nan 8.290 nan 0.000 0.555 40 R N 1.227 121.698 120.500 -0.049 0.000 2.500 40 R HA 0.522 4.862 4.340 0.000 0.000 0.277 40 R C -0.118 176.152 176.300 -0.050 0.000 1.026 40 R CA -0.768 55.330 56.100 -0.004 0.000 1.058 40 R CB 0.595 30.899 30.300 0.007 0.000 1.078 40 R HN 0.374 nan 8.270 nan 0.000 0.509 44 F N 3.324 123.367 119.950 0.155 0.000 2.426 44 F HA 0.718 5.245 4.527 0.000 0.000 0.348 44 F C 0.145 176.069 175.800 0.206 0.000 1.124 44 F CA -0.989 57.103 58.000 0.153 0.000 1.008 44 F CB 1.964 41.048 39.000 0.141 0.000 1.139 44 F HN 0.217 nan 8.300 nan 0.000 0.452 45 V N 2.366 122.457 119.914 0.294 0.000 2.370 45 V HA 0.214 4.335 4.120 0.000 0.000 0.279 45 V C -0.543 175.699 176.094 0.246 0.000 1.029 45 V CA -0.665 61.784 62.300 0.249 0.000 0.870 45 V CB 1.403 33.321 31.823 0.159 0.000 0.984 45 V HN 0.598 nan 8.190 nan 0.000 0.451 46 D N 4.608 125.195 120.400 0.311 0.000 2.347 46 D HA 0.404 5.044 4.640 0.000 0.000 0.235 46 D C 0.414 176.839 176.300 0.209 0.000 1.149 46 D CA -0.397 53.771 54.000 0.280 0.000 0.850 46 D CB 1.702 42.751 40.800 0.415 0.000 1.061 46 D HN 0.674 nan 8.370 nan 0.000 0.487 47 A N 5.080 127.972 122.820 0.120 0.000 3.063 47 A HA 0.047 4.367 4.320 0.000 0.000 0.263 47 A C 1.354 178.978 177.584 0.067 0.000 1.736 47 A CA -0.448 51.616 52.037 0.045 0.000 1.408 47 A CB -0.876 18.138 19.000 0.023 0.000 1.108 47 A HN 0.761 nan 8.150 nan 0.000 0.621 48 H N -1.054 118.095 119.070 0.131 0.000 2.545 48 H HA -0.007 4.549 4.556 0.000 0.000 0.282 48 H C 0.633 176.013 175.328 0.088 0.000 1.020 48 H CA 1.350 57.464 56.048 0.110 0.000 1.243 48 H CB 0.055 29.881 29.762 0.107 0.000 1.377 48 H HN 0.438 nan 8.280 nan 0.000 0.581 49 S N -0.043 115.567 115.700 -0.149 0.000 2.605 49 S HA 0.039 4.509 4.470 0.000 0.000 0.217 49 S C -0.086 174.521 174.600 0.013 0.000 0.958 49 S CA -0.500 57.685 58.200 -0.026 0.000 0.919 49 S CB -0.375 62.776 63.200 -0.082 0.000 0.780 49 S HN 0.476 nan 8.310 nan 0.000 0.507 50 Y N 2.497 122.760 120.300 -0.062 0.000 2.352 50 Y HA 0.423 4.973 4.550 0.000 0.000 0.326 50 Y C -2.446 173.395 175.900 -0.099 0.000 1.166 50 Y CA -2.374 55.678 58.100 -0.080 0.000 1.182 50 Y CB 1.201 39.625 38.460 -0.060 0.000 1.216 50 Y HN -0.054 nan 8.280 nan 0.000 0.474 51 P HA -0.050 nan 4.420 nan 0.000 0.233 51 P C 1.037 177.897 177.300 -0.734 0.000 1.167 51 P CA 1.092 63.184 63.100 -1.681 0.000 0.770 51 P CB 0.209 30.804 31.700 -1.842 0.000 0.837 52 K N 0.472 120.645 120.400 -0.378 0.000 2.059 52 K HA -0.113 4.207 4.320 0.000 0.000 0.212 52 K C 0.627 177.153 176.600 -0.123 0.000 1.050 52 K CA 1.751 57.926 56.287 -0.186 0.000 0.927 52 K CB -0.357 32.087 32.500 -0.094 0.000 0.714 52 K HN 0.269 nan 8.250 nan 0.000 0.447 53 T N -3.001 111.513 114.554 -0.066 0.000 2.908 53 T HA 0.346 4.696 4.350 0.000 0.000 0.290 53 T C 0.957 175.729 174.700 0.121 0.000 1.034 53 T CA -0.993 61.116 62.100 0.014 0.000 1.010 53 T CB 1.629 70.520 68.868 0.037 0.000 1.068 53 T HN 0.063 nan 8.240 nan 0.000 0.481 54 L N 0.865 122.163 121.223 0.125 0.000 2.209 54 L HA 0.116 4.456 4.340 0.000 0.000 0.207 54 L C 2.704 179.641 176.870 0.112 0.000 1.094 54 L CA 0.625 55.546 54.840 0.136 0.000 0.790 54 L CB -0.433 41.589 42.059 -0.061 0.000 0.932 54 L HN 0.735 nan 8.230 nan 0.000 0.447 55 K N -0.057 120.483 120.400 0.233 0.000 2.113 55 K HA -0.217 4.103 4.320 0.000 0.000 0.208 55 K C 2.384 179.062 176.600 0.131 0.000 1.047 55 K CA 1.743 58.197 56.287 0.277 0.000 0.928 55 K CB -0.307 32.357 32.500 0.273 0.000 0.716 55 K HN 0.116 nan 8.250 nan 0.000 0.446 56 S N 0.956 116.713 115.700 0.094 0.000 2.359 56 S HA -0.150 4.321 4.470 0.000 0.000 0.224 56 S C 1.914 176.529 174.600 0.026 0.000 1.035 56 S CA 1.134 59.358 58.200 0.040 0.000 1.018 56 S CB -0.222 62.988 63.200 0.017 0.000 0.876 56 S HN 0.267 nan 8.310 nan 0.000 0.448 57 L N 1.726 122.963 121.223 0.022 0.000 1.994 57 L HA 0.006 4.346 4.340 0.000 0.000 0.208 57 L C 2.076 178.888 176.870 -0.097 0.000 1.071 57 L CA 1.739 56.506 54.840 -0.121 0.000 0.745 57 L CB -0.685 41.178 42.059 -0.326 0.000 0.892 57 L HN 0.310 nan 8.230 nan 0.000 0.431 58 I N -0.545 119.982 120.570 -0.073 0.000 2.286 58 I HA -0.252 3.918 4.170 0.000 0.000 0.248 58 I C 2.388 178.521 176.117 0.027 0.000 1.115 58 I CA 1.609 62.869 61.300 -0.067 0.000 1.392 58 I CB -2.066 35.831 38.000 -0.172 0.000 1.065 58 I HN 0.310 nan 8.210 nan 0.000 0.418 59 T N 1.398 115.987 114.554 0.058 0.000 2.708 59 T HA -0.096 4.255 4.350 0.000 0.000 0.266 59 T C 2.105 176.851 174.700 0.078 0.000 1.037 59 T CA 1.582 63.730 62.100 0.080 0.000 1.146 59 T CB -0.319 68.589 68.868 0.068 0.000 0.865 59 T HN 0.448 nan 8.240 nan 0.000 0.435 60 A N 1.293 124.142 122.820 0.049 0.000 1.883 60 A HA -0.037 4.283 4.320 0.000 0.000 0.217 60 A C 2.321 179.940 177.584 0.058 0.000 1.186 60 A CA 1.352 53.420 52.037 0.052 0.000 0.624 60 A CB -0.894 18.117 19.000 0.019 0.000 0.822 60 A HN 0.476 nan 8.150 nan 0.000 0.444 61 L N -0.611 120.627 121.223 0.025 0.000 2.056 61 L HA -0.135 4.205 4.340 0.000 0.000 0.207 61 L C 1.781 178.796 176.870 0.241 0.000 1.078 61 L CA 1.080 55.969 54.840 0.083 0.000 0.749 61 L CB -0.576 41.466 42.059 -0.029 0.000 0.901 61 L HN 0.325 nan 8.230 nan 0.000 0.433 62 N N 0.468 119.270 118.700 0.171 0.000 2.571 62 N HA -0.042 4.698 4.740 0.000 0.000 0.189 62 N C 1.385 177.007 175.510 0.187 0.000 1.154 62 N CA 0.783 53.948 53.050 0.192 0.000 0.907 62 N CB 0.158 38.758 38.487 0.188 0.000 0.977 62 N HN 0.547 nan 8.380 nan 0.000 0.449 63 I N -4.191 116.476 120.570 0.161 0.000 4.082 63 I HA 0.321 4.491 4.170 0.000 0.000 0.337 63 I C -0.166 176.013 176.117 0.105 0.000 1.352 63 I CA -0.195 61.183 61.300 0.130 0.000 1.097 63 I CB 0.391 38.471 38.000 0.132 0.000 1.048 63 I HN -0.259 nan 8.210 nan 0.000 0.393 64 S N 0.857 116.647 115.700 0.151 0.000 2.664 64 S HA 0.419 4.889 4.470 0.000 0.000 0.304 64 S C -0.014 174.715 174.600 0.214 0.000 1.099 64 S CA -0.553 57.745 58.200 0.164 0.000 1.003 64 S CB 2.182 65.487 63.200 0.176 0.000 1.092 64 S HN 0.209 nan 8.310 nan 0.000 0.525 65 D N 0.296 120.790 120.400 0.156 0.000 2.454 65 D HA 0.321 4.961 4.640 0.000 0.000 0.214 65 D C -0.145 176.282 176.300 0.212 0.000 1.088 65 D CA 0.582 54.631 54.000 0.082 0.000 0.855 65 D CB 0.632 41.420 40.800 -0.021 0.000 1.025 65 D HN 0.358 nan 8.370 nan 0.000 0.502 66 I N 0.897 121.630 120.570 0.270 0.000 2.582 66 I HA 0.478 4.648 4.170 0.000 0.000 0.292 66 I C -0.714 175.480 176.117 0.129 0.000 1.066 66 I CA -1.001 60.433 61.300 0.224 0.000 1.053 66 I CB 2.374 40.390 38.000 0.027 0.000 1.241 66 I HN -0.246 nan 8.210 nan 0.000 0.421 67 A N 5.864 128.650 122.820 -0.057 0.000 2.318 67 A HA 0.792 5.112 4.320 0.000 0.000 0.324 67 A C -0.858 176.594 177.584 -0.220 0.000 1.170 67 A CA -0.518 51.349 52.037 -0.283 0.000 0.810 67 A CB 1.415 20.027 19.000 -0.646 0.000 1.198 67 A HN 0.436 nan 8.150 nan 0.000 0.484 68 V N 3.753 123.610 119.914 -0.094 0.000 2.326 68 V HA 0.289 4.410 4.120 0.000 0.000 0.281 68 V C -0.629 175.467 176.094 0.003 0.000 1.015 68 V CA -0.387 61.891 62.300 -0.037 0.000 0.823 68 V CB 1.020 32.848 31.823 0.007 0.000 1.009 68 V HN 0.782 nan 8.190 nan 0.000 0.436 69 L N 6.711 127.973 121.223 0.065 0.000 2.260 69 L HA 0.520 4.861 4.340 0.000 0.000 0.289 69 L C -0.065 176.836 176.870 0.052 0.000 1.057 69 L CA 0.256 55.137 54.840 0.068 0.000 0.811 69 L CB 0.583 42.719 42.059 0.129 0.000 1.184 69 L HN 0.696 nan 8.230 nan 0.000 0.429 70 C N 6.471 125.789 119.300 0.030 0.000 2.325 70 C HA 0.525 4.985 4.460 0.000 0.000 0.347 70 C C 0.351 175.357 174.990 0.027 0.000 1.263 70 C CA -0.770 58.259 59.018 0.019 0.000 1.806 70 C CB -0.885 26.858 27.740 0.006 0.000 2.405 70 C HN 0.650 nan 8.230 nan 0.000 0.537 71 I N 6.725 127.307 120.570 0.020 0.000 2.439 71 I HA 0.333 4.503 4.170 0.000 0.000 0.285 71 I C -2.068 174.052 176.117 0.006 0.000 1.021 71 I CA -1.636 59.676 61.300 0.019 0.000 1.091 71 I CB 2.065 40.078 38.000 0.020 0.000 1.242 71 I HN 0.414 nan 8.210 nan 0.000 0.439 72 P HA 0.346 nan 4.420 nan 0.000 0.277 72 P C -2.715 174.580 177.300 -0.009 0.000 1.271 72 P CA -2.027 61.068 63.100 -0.010 0.000 0.795 72 P CB -0.153 31.542 31.700 -0.009 0.000 1.101 73 P HA -0.006 nan 4.420 nan 0.000 0.265 73 P C 0.115 177.411 177.300 -0.007 0.000 1.193 73 P CA 0.851 63.943 63.100 -0.014 0.000 0.765 73 P CB -0.189 31.494 31.700 -0.027 0.000 0.823 74 Q N 0.954 120.753 119.800 -0.001 0.000 2.461 74 Q HA -0.179 4.161 4.340 0.000 0.000 0.273 74 Q C 0.959 176.959 176.000 -0.000 0.000 1.163 74 Q CA 1.467 57.270 55.803 0.000 0.000 0.929 74 Q CB -2.547 26.191 28.738 0.000 0.000 1.334 74 Q HN 0.815 nan 8.270 nan 0.000 0.499 75 G N -0.057 108.744 108.800 0.002 0.000 3.383 75 G HA2 0.321 4.281 3.960 0.000 0.000 0.251 75 G HA3 0.321 4.281 3.960 0.000 0.000 0.251 75 G C 0.609 175.513 174.900 0.006 0.000 1.203 75 G CA -0.409 44.695 45.100 0.007 0.000 0.852 75 G HN 0.284 nan 8.290 nan 0.000 0.531 76 L N 2.689 123.911 121.223 -0.003 0.000 2.391 76 L HA 0.217 4.557 4.340 0.000 0.000 0.249 76 L C 0.094 176.952 176.870 -0.019 0.000 1.308 76 L CA -0.614 54.218 54.840 -0.012 0.000 1.209 76 L CB -0.521 41.527 42.059 -0.018 0.000 1.401 76 L HN 0.275 nan 8.230 nan 0.000 0.416 77 D N 0.263 120.656 120.400 -0.013 0.000 2.588 77 D HA 0.351 4.991 4.640 0.000 0.000 0.268 77 D C 1.085 177.353 176.300 -0.054 0.000 1.176 77 D CA -0.288 53.694 54.000 -0.031 0.000 1.080 77 D CB 0.953 41.740 40.800 -0.020 0.000 1.186 77 D HN 0.021 nan 8.370 nan 0.000 0.619 78 A N -0.774 121.974 122.820 -0.119 0.000 1.902 78 A HA -0.217 4.103 4.320 0.000 0.000 0.217 78 A C 1.955 179.452 177.584 -0.145 0.000 1.181 78 A CA 1.427 53.354 52.037 -0.184 0.000 0.623 78 A CB -1.077 17.733 19.000 -0.317 0.000 0.818 78 A HN 0.642 nan 8.150 nan 0.000 0.443 79 H N -0.709 118.392 119.070 0.050 0.000 2.470 79 H HA -0.015 4.541 4.556 0.000 0.000 0.289 79 H C 2.192 177.606 175.328 0.143 0.000 1.033 79 H CA 1.585 57.710 56.048 0.127 0.000 1.331 79 H CB -0.617 29.202 29.762 0.095 0.000 1.414 79 H HN 0.439 nan 8.280 nan 0.000 0.545 80 T N -0.051 114.601 114.554 0.162 0.000 2.777 80 T HA -0.096 4.254 4.350 0.000 0.000 0.266 80 T C 2.326 177.049 174.700 0.038 0.000 1.040 80 T CA 1.244 63.399 62.100 0.091 0.000 1.141 80 T CB -0.512 68.382 68.868 0.043 0.000 0.868 80 T HN 0.539 nan 8.240 nan 0.000 0.444 81 G N 0.815 109.618 108.800 0.006 0.000 2.418 81 G HA2 -0.217 3.743 3.960 0.000 0.000 0.217 81 G HA3 -0.217 3.743 3.960 0.000 0.000 0.217 81 G C 1.382 176.277 174.900 -0.009 0.000 1.158 81 G CA 0.942 46.011 45.100 -0.052 0.000 0.771 81 G HN 0.564 nan 8.290 nan 0.000 0.545 82 E N -0.583 119.675 120.200 0.098 0.000 2.077 82 E HA -0.133 4.217 4.350 0.000 0.000 0.193 82 E C 2.435 179.113 176.600 0.130 0.000 0.989 82 E CA 1.087 57.612 56.400 0.209 0.000 0.800 82 E CB -0.215 29.722 29.700 0.394 0.000 0.746 82 E HN 0.389 nan 8.360 nan 0.000 0.452 83 C N 0.298 119.643 119.300 0.075 0.000 2.429 83 C HA -0.091 4.369 4.460 0.000 0.000 0.277 83 C C 2.536 177.437 174.990 -0.148 0.000 1.262 83 C CA 0.412 59.373 59.018 -0.094 0.000 1.733 83 C CB -0.814 26.878 27.740 -0.080 0.000 2.010 83 C HN 0.492 nan 8.230 nan 0.000 0.483 84 I N 0.562 121.066 120.570 -0.109 0.000 2.179 84 I HA -0.209 3.961 4.170 0.000 0.000 0.242 84 I C 2.307 178.326 176.117 -0.163 0.000 1.088 84 I CA 1.708 62.913 61.300 -0.157 0.000 1.357 84 I CB -0.385 37.527 38.000 -0.147 0.000 1.051 84 I HN 0.292 nan 8.210 nan 0.000 0.409 85 I N 0.718 121.218 120.570 -0.118 0.000 2.226 85 I HA -0.313 3.857 4.170 0.000 0.000 0.245 85 I C 2.799 178.803 176.117 -0.188 0.000 1.100 85 I CA 1.399 62.650 61.300 -0.082 0.000 1.374 85 I CB -0.452 37.566 38.000 0.029 0.000 1.057 85 I HN 0.205 nan 8.210 nan 0.000 0.413 86 A N 0.885 123.472 122.820 -0.388 0.000 1.877 86 A HA -0.183 4.137 4.320 0.000 0.000 0.216 86 A C 2.291 179.626 177.584 -0.415 0.000 1.186 86 A CA 1.478 53.052 52.037 -0.772 0.000 0.620 86 A CB -0.903 17.393 19.000 -1.174 0.000 0.822 86 A HN 0.376 nan 8.150 nan 0.000 0.443 87 L N -0.758 120.294 121.223 -0.286 0.000 2.046 87 L HA -0.220 4.120 4.340 0.000 0.000 0.208 87 L C 2.417 179.245 176.870 -0.070 0.000 1.077 87 L CA 1.882 56.639 54.840 -0.140 0.000 0.747 87 L CB -0.539 41.429 42.059 -0.152 0.000 0.896 87 L HN 0.472 nan 8.230 nan 0.000 0.432 88 D N -0.019 120.305 120.400 -0.127 0.000 2.144 88 D HA -0.158 4.482 4.640 0.000 0.000 0.200 88 D C 2.282 178.546 176.300 -0.059 0.000 0.978 88 D CA 0.981 54.928 54.000 -0.089 0.000 0.833 88 D CB 0.048 40.797 40.800 -0.085 0.000 0.961 88 D HN 0.182 nan 8.370 nan 0.000 0.470 89 L N -0.128 121.065 121.223 -0.051 0.000 2.201 89 L HA -0.062 4.278 4.340 0.000 0.000 0.212 89 L C 2.160 178.952 176.870 -0.131 0.000 1.105 89 L CA 0.472 55.320 54.840 0.012 0.000 0.775 89 L CB -0.184 41.928 42.059 0.089 0.000 0.913 89 L HN 0.175 nan 8.230 nan 0.000 0.440 90 L N -0.364 120.800 121.223 -0.099 0.000 2.554 90 L HA 0.086 4.427 4.340 0.000 0.000 0.226 90 L C 1.378 178.217 176.870 -0.053 0.000 1.137 90 L CA 0.425 55.234 54.840 -0.052 0.000 0.863 90 L CB -0.464 41.634 42.059 0.065 0.000 0.985 90 L HN 0.450 nan 8.230 nan 0.000 0.451 91 G N 0.504 109.257 108.800 -0.077 0.000 2.273 91 G HA2 -0.353 3.607 3.960 0.000 0.000 0.280 91 G HA3 -0.353 3.607 3.960 0.000 0.000 0.280 91 G C 0.139 175.035 174.900 -0.006 0.000 1.047 91 G CA -0.208 44.850 45.100 -0.070 0.000 0.869 91 G HN 0.247 nan 8.290 nan 0.000 0.502 92 F N 0.943 120.881 119.950 -0.019 0.000 2.519 92 F HA 0.287 4.814 4.527 0.000 0.000 0.375 92 F C 1.812 177.695 175.800 0.139 0.000 1.084 92 F CA -0.031 58.010 58.000 0.067 0.000 1.147 92 F CB 0.563 39.639 39.000 0.126 0.000 1.088 92 F HN 0.012 nan 8.300 nan 0.000 0.555 93 K N 4.020 124.331 120.400 -0.148 0.000 2.001 93 K HA -0.073 4.247 4.320 0.000 0.000 0.208 93 K C 0.272 176.787 176.600 -0.141 0.000 1.048 93 K CA 1.268 57.421 56.287 -0.223 0.000 0.932 93 K CB -0.256 31.865 32.500 -0.632 0.000 0.715 93 K HN 0.547 nan 8.250 nan 0.000 0.437 94 H N -0.367 118.775 119.070 0.120 0.000 2.476 94 H HA 0.528 5.084 4.556 0.000 0.000 0.328 94 H C 0.351 175.455 175.328 -0.373 0.000 1.073 94 H CA -0.277 55.727 56.048 -0.073 0.000 1.229 94 H CB 1.575 31.285 29.762 -0.087 0.000 1.432 94 H HN 0.265 nan 8.280 nan 0.000 0.477 95 G N 1.638 109.721 108.800 -1.196 0.000 2.550 95 G HA2 0.560 4.520 3.960 0.000 0.000 0.293 95 G HA3 0.560 4.520 3.960 0.000 0.000 0.293 95 G C -1.529 172.528 174.900 -1.406 0.000 1.402 95 G CA -0.662 43.329 45.100 -1.848 0.000 0.784 95 G HN 0.476 nan 8.290 nan 0.000 0.482 96 I N -0.240 119.912 120.570 -0.698 0.000 2.827 96 I HA 0.423 4.594 4.170 0.000 0.000 0.298 96 I C -0.860 175.310 176.117 0.088 0.000 1.235 96 I CA -0.752 60.453 61.300 -0.159 0.000 1.021 96 I CB 2.762 40.697 38.000 -0.109 0.000 1.259 96 I HN 0.273 nan 8.210 nan 0.000 0.427 97 I N 4.001 124.683 120.570 0.186 0.000 2.336 97 I HA 0.532 4.702 4.170 0.000 0.000 0.292 97 I C 0.154 176.318 176.117 0.078 0.000 0.991 97 I CA -0.439 60.961 61.300 0.167 0.000 1.227 97 I CB 1.686 39.790 38.000 0.173 0.000 1.366 97 I HN 0.613 nan 8.210 nan 0.000 0.466 98 A N 8.014 130.862 122.820 0.047 0.000 2.249 98 A HA 0.614 4.934 4.320 0.000 0.000 0.314 98 A C -0.388 177.200 177.584 0.006 0.000 1.290 98 A CA -0.496 51.549 52.037 0.013 0.000 0.893 98 A CB 0.306 19.300 19.000 -0.011 0.000 1.165 98 A HN 0.733 nan 8.150 nan 0.000 0.530 99 L N 4.381 125.605 121.223 0.001 0.000 2.328 99 L HA 0.212 4.552 4.340 0.000 0.000 0.280 99 L C 1.055 177.908 176.870 -0.028 0.000 1.111 99 L CA -0.447 54.390 54.840 -0.005 0.000 0.909 99 L CB -0.003 42.057 42.059 0.002 0.000 1.277 99 L HN 0.918 nan 8.230 nan 0.000 0.433 100 T N -0.509 114.024 114.554 -0.036 0.000 2.726 100 T HA 0.262 4.612 4.350 0.000 0.000 0.294 100 T C 0.874 175.533 174.700 -0.068 0.000 1.013 100 T CA -0.645 61.418 62.100 -0.062 0.000 0.996 100 T CB 0.603 69.434 68.868 -0.062 0.000 1.016 100 T HN 0.652 nan 8.240 nan 0.000 0.529 101 R N -0.224 120.221 120.500 -0.093 0.000 3.422 101 R HA -0.187 4.153 4.340 0.000 0.000 0.267 101 R C 1.598 177.845 176.300 -0.089 0.000 1.074 101 R CA 0.591 56.636 56.100 -0.093 0.000 0.718 101 R CB -2.545 27.711 30.300 -0.073 0.000 1.157 101 R HN 0.970 nan 8.270 nan 0.000 0.440 102 S N 0.346 115.992 115.700 -0.090 0.000 2.419 102 S HA -0.196 4.274 4.470 0.000 0.000 0.235 102 S C 1.532 176.076 174.600 -0.094 0.000 1.019 102 S CA 1.393 59.545 58.200 -0.080 0.000 0.982 102 S CB -0.108 63.053 63.200 -0.065 0.000 0.789 102 S HN 0.597 nan 8.310 nan 0.000 0.490 103 D N 2.133 122.476 120.400 -0.095 0.000 2.310 103 D HA -0.085 4.555 4.640 0.000 0.000 0.212 103 D C 1.706 177.934 176.300 -0.120 0.000 0.965 103 D CA 1.105 55.050 54.000 -0.093 0.000 0.879 103 D CB -0.529 40.226 40.800 -0.075 0.000 0.921 103 D HN 0.682 nan 8.370 nan 0.000 0.510 104 S N -1.448 114.178 115.700 -0.123 0.000 2.577 104 S HA 0.139 4.609 4.470 0.000 0.000 0.219 104 S C 0.740 175.222 174.600 -0.198 0.000 0.962 104 S CA -0.219 57.900 58.200 -0.135 0.000 0.921 104 S CB 0.267 63.412 63.200 -0.092 0.000 0.789 104 S HN 0.276 nan 8.310 nan 0.000 0.497 105 T N 0.123 114.528 114.554 -0.248 0.000 2.626 105 T HA 0.521 4.871 4.350 0.000 0.000 0.279 105 T C -1.522 172.903 174.700 -0.458 0.000 0.983 105 T CA -0.628 61.293 62.100 -0.298 0.000 1.059 105 T CB 1.217 70.014 68.868 -0.118 0.000 1.396 105 T HN 0.354 nan 8.240 nan 0.000 0.519 109 A N 1.323 124.252 122.820 0.181 0.000 1.898 109 A HA 0.020 4.340 4.320 0.000 0.000 0.214 109 A C 2.002 179.632 177.584 0.076 0.000 1.183 109 A CA 1.133 53.238 52.037 0.114 0.000 0.622 109 A CB -0.476 18.587 19.000 0.105 0.000 0.824 109 A HN 0.295 nan 8.150 nan 0.000 0.444 110 I N 0.194 120.806 120.570 0.070 0.000 2.226 110 I HA -0.239 3.931 4.170 0.000 0.000 0.245 110 I C 1.604 177.752 176.117 0.052 0.000 1.100 110 I CA 1.416 62.743 61.300 0.046 0.000 1.374 110 I CB -0.373 37.647 38.000 0.034 0.000 1.057 110 I HN 0.258 nan 8.210 nan 0.000 0.413 111 D N 0.582 121.026 120.400 0.074 0.000 2.178 111 D HA -0.160 4.480 4.640 0.000 0.000 0.202 111 D C 2.032 178.359 176.300 0.045 0.000 0.974 111 D CA 1.061 55.099 54.000 0.063 0.000 0.841 111 D CB -0.128 40.723 40.800 0.084 0.000 0.953 111 D HN 0.447 nan 8.370 nan 0.000 0.478 112 E N -0.076 120.153 120.200 0.048 0.000 2.107 112 E HA -0.106 4.244 4.350 0.000 0.000 0.191 112 E C 1.982 178.596 176.600 0.024 0.000 0.982 112 E CA 0.119 56.538 56.400 0.031 0.000 0.809 112 E CB 0.068 29.788 29.700 0.033 0.000 0.756 112 E HN 0.074 nan 8.360 nan 0.000 0.459 113 L N 1.605 122.844 121.223 0.027 0.000 2.093 113 L HA -0.137 4.203 4.340 0.000 0.000 0.208 113 L C 1.767 178.647 176.870 0.017 0.000 1.085 113 L CA 1.789 56.640 54.840 0.018 0.000 0.755 113 L CB -0.120 41.949 42.059 0.017 0.000 0.904 113 L HN -0.113 nan 8.230 nan 0.000 0.435 114 K N -0.486 119.928 120.400 0.023 0.000 2.026 114 K HA -0.090 4.230 4.320 0.000 0.000 0.208 114 K C 2.112 178.723 176.600 0.018 0.000 1.048 114 K CA 1.302 57.603 56.287 0.024 0.000 0.929 114 K CB -0.416 32.102 32.500 0.030 0.000 0.713 114 K HN 0.454 nan 8.250 nan 0.000 0.439 115 A N 2.169 124.999 122.820 0.017 0.000 1.883 115 A HA -0.240 4.080 4.320 0.000 0.000 0.217 115 A C 1.934 179.521 177.584 0.005 0.000 1.186 115 A CA 1.737 53.781 52.037 0.011 0.000 0.624 115 A CB -0.388 18.618 19.000 0.010 0.000 0.822 115 A HN 0.214 nan 8.150 nan 0.000 0.444 116 K N -0.546 119.856 120.400 0.004 0.000 2.063 116 K HA -0.073 4.248 4.320 0.000 0.000 0.208 116 K C 1.906 178.501 176.600 -0.009 0.000 1.048 116 K CA 1.426 57.712 56.287 -0.002 0.000 0.928 116 K CB -0.410 32.088 32.500 -0.002 0.000 0.713 116 K HN 0.479 nan 8.250 nan 0.000 0.442 117 L N 1.196 122.416 121.223 -0.005 0.000 2.056 117 L HA -0.176 4.164 4.340 0.000 0.000 0.207 117 L C 2.597 179.456 176.870 -0.018 0.000 1.078 117 L CA 1.161 55.993 54.840 -0.013 0.000 0.749 117 L CB -0.362 41.697 42.059 -0.000 0.000 0.901 117 L HN 0.180 nan 8.230 nan 0.000 0.433 118 K N -0.011 120.386 120.400 -0.005 0.000 2.160 118 K HA -0.194 4.126 4.320 0.000 0.000 0.206 118 K C 1.877 178.467 176.600 -0.016 0.000 1.047 118 K CA 1.464 57.747 56.287 -0.006 0.000 0.930 118 K CB 0.045 32.548 32.500 0.005 0.000 0.720 118 K HN 0.119 nan 8.250 nan 0.000 0.450 119 V N 1.132 121.037 119.914 -0.016 0.000 2.346 119 V HA -0.178 3.942 4.120 0.000 0.000 0.244 119 V C 2.159 178.235 176.094 -0.029 0.000 1.037 119 V CA 1.494 63.783 62.300 -0.017 0.000 1.029 119 V CB -0.220 31.597 31.823 -0.011 0.000 0.663 119 V HN 0.303 nan 8.190 nan 0.000 0.454 120 I N 1.157 121.703 120.570 -0.040 0.000 2.394 120 I HA -0.180 3.990 4.170 0.000 0.000 0.251 120 I C 2.357 178.426 176.117 -0.081 0.000 1.136 120 I CA 1.935 63.199 61.300 -0.061 0.000 1.425 120 I CB -0.558 37.401 38.000 -0.069 0.000 1.079 120 I HN 0.496 nan 8.210 nan 0.000 0.425 121 T N -3.161 111.341 114.554 -0.086 0.000 3.107 121 T HA 0.084 4.434 4.350 0.000 0.000 0.249 121 T C 0.967 175.606 174.700 -0.102 0.000 1.096 121 T CA -0.216 61.809 62.100 -0.126 0.000 1.012 121 T CB -0.105 68.665 68.868 -0.163 0.000 0.977 121 T HN 0.108 nan 8.240 nan 0.000 0.527 122 S N 0.907 116.571 115.700 -0.061 0.000 2.546 122 S HA 0.413 4.883 4.470 0.000 0.000 0.290 122 S C 1.584 176.162 174.600 -0.036 0.000 1.290 122 S CA 0.661 58.837 58.200 -0.040 0.000 1.069 122 S CB -0.641 62.547 63.200 -0.020 0.000 0.846 122 S HN 1.280 nan 8.310 nan 0.000 0.495 123 G N 3.017 111.796 108.800 -0.034 0.000 2.143 123 G HA2 -0.223 3.737 3.960 0.000 0.000 0.248 123 G HA3 -0.223 3.737 3.960 0.000 0.000 0.248 123 G C 0.187 175.067 174.900 -0.034 0.000 0.991 123 G CA 0.636 45.723 45.100 -0.021 0.000 0.689 123 G HN 1.431 nan 8.290 nan 0.000 0.522 124 T N -4.105 110.402 114.554 -0.079 0.000 2.888 124 T HA 0.681 5.031 4.350 0.000 0.000 0.288 124 T C 1.535 176.135 174.700 -0.167 0.000 1.063 124 T CA 0.447 62.479 62.100 -0.113 0.000 1.010 124 T CB 1.631 70.401 68.868 -0.162 0.000 1.214 124 T HN 1.377 nan 8.240 nan 0.000 0.533 125 V N -0.425 119.374 119.914 -0.193 0.000 2.867 125 V HA 0.078 4.199 4.120 0.000 0.000 0.260 125 V C 1.653 177.455 176.094 -0.486 0.000 1.099 125 V CA 1.142 63.321 62.300 -0.201 0.000 1.122 125 V CB -1.369 30.398 31.823 -0.092 0.000 0.708 125 V HN 0.697 nan 8.190 nan 0.000 0.490 126 L N 1.133 121.884 121.223 -0.786 0.000 2.591 126 L HA 0.108 4.448 4.340 0.000 0.000 0.228 126 L C 2.630 179.127 176.870 -0.621 0.000 1.133 126 L CA 1.325 55.336 54.840 -1.383 0.000 0.880 126 L CB -0.720 40.652 42.059 -1.145 0.000 1.033 126 L HN 0.554 nan 8.230 nan 0.000 0.450 127 Q N -0.408 119.202 119.800 -0.318 0.000 2.197 127 Q HA -0.222 4.118 4.340 0.000 0.000 0.207 127 Q C 0.427 176.414 176.000 -0.022 0.000 0.984 127 Q CA 1.941 57.666 55.803 -0.130 0.000 0.869 127 Q CB -0.210 28.481 28.738 -0.079 0.000 0.906 127 Q HN 0.417 nan 8.270 nan 0.000 0.426 128 D N -0.987 119.445 120.400 0.054 0.000 2.402 128 D HA 0.063 4.703 4.640 0.000 0.000 0.216 128 D C -0.729 175.760 176.300 0.315 0.000 1.128 128 D CA -0.177 53.917 54.000 0.156 0.000 0.833 128 D CB 0.069 40.953 40.800 0.139 0.000 0.971 128 D HN 0.209 nan 8.370 nan 0.000 0.503 129 W N 2.336 123.648 121.300 0.021 0.000 2.190 129 W HA 0.202 4.862 4.660 0.000 0.000 0.330 129 W C 1.151 177.684 176.519 0.024 0.000 1.299 129 W CA -0.764 56.599 57.345 0.029 0.000 1.215 129 W CB 0.151 29.626 29.460 0.026 0.000 1.147 129 W HN -0.169 nan 8.180 nan 0.000 0.563 130 E N 1.018 121.347 120.200 0.215 0.000 2.366 130 E HA 0.226 4.576 4.350 0.000 0.000 0.266 130 E C -0.861 175.815 176.600 0.126 0.000 1.051 130 E CA -0.235 56.241 56.400 0.128 0.000 0.884 130 E CB 0.769 30.512 29.700 0.071 0.000 1.006 130 E HN 0.177 nan 8.360 nan 0.000 0.417 131 C N 3.714 123.069 119.300 0.093 0.000 2.298 131 C HA 0.489 4.949 4.460 0.000 0.000 0.323 131 C C -0.046 174.973 174.990 0.048 0.000 1.284 131 C CA -0.602 58.462 59.018 0.076 0.000 1.577 131 C CB -0.638 27.142 27.740 0.066 0.000 2.249 131 C HN 0.549 nan 8.230 nan 0.000 0.497 132 I N 2.895 123.486 120.570 0.036 0.000 2.382 132 I HA 0.245 4.415 4.170 0.000 0.000 0.286 132 I C 0.342 176.462 176.117 0.005 0.000 1.002 132 I CA 0.188 61.499 61.300 0.018 0.000 1.135 132 I CB 1.503 39.510 38.000 0.012 0.000 1.288 132 I HN 0.583 nan 8.210 nan 0.000 0.448 133 S N 7.443 123.144 115.700 0.001 0.000 2.505 133 S HA 0.683 5.153 4.470 0.000 0.000 0.276 133 S C -0.500 174.082 174.600 -0.029 0.000 1.274 133 S CA -0.348 57.845 58.200 -0.012 0.000 1.053 133 S CB 0.100 63.296 63.200 -0.007 0.000 0.919 133 S HN 0.444 nan 8.310 nan 0.000 0.490 134 L N 2.491 123.683 121.223 -0.052 0.000 2.765 134 L HA 0.875 5.215 4.340 0.000 0.000 0.263 134 L C -1.115 175.677 176.870 -0.130 0.000 1.068 134 L CA -1.054 53.737 54.840 -0.083 0.000 0.903 134 L CB 1.450 43.458 42.059 -0.084 0.000 1.512 134 L HN 0.684 nan 8.230 nan 0.000 0.404 135 N N -2.673 115.905 118.700 -0.204 0.000 2.708 135 N HA 0.698 5.438 4.740 0.000 0.000 0.257 135 N C -0.908 174.258 175.510 -0.573 0.000 1.373 135 N CA -0.005 52.876 53.050 -0.282 0.000 0.843 135 N CB 1.821 40.185 38.487 -0.205 0.000 1.503 135 N HN 0.827 nan 8.380 nan 0.000 0.504 136 T N -3.159 110.993 114.554 -0.670 0.000 3.448 136 T HA 0.343 4.693 4.350 0.000 0.000 0.271 136 T C -0.520 173.737 174.700 -0.738 0.000 1.002 136 T CA -0.592 60.744 62.100 -1.273 0.000 0.995 136 T CB -0.890 67.557 68.868 -0.702 0.000 1.153 136 T HN 0.533 nan 8.240 nan 0.000 0.510 137 N N 2.525 120.962 118.700 -0.437 0.000 2.558 137 N HA 0.235 4.976 4.740 0.000 0.000 0.242 137 N C 1.052 176.649 175.510 0.145 0.000 0.979 137 N CA -0.852 52.157 53.050 -0.069 0.000 0.931 137 N CB 1.511 39.953 38.487 -0.076 0.000 1.122 137 N HN 0.562 nan 8.380 nan 0.000 0.508 138 K N 0.670 121.261 120.400 0.317 0.000 2.442 138 K HA 0.035 4.355 4.320 0.000 0.000 0.198 138 K C 0.471 177.143 176.600 0.120 0.000 1.042 138 K CA 0.992 57.442 56.287 0.271 0.000 0.958 138 K CB 0.164 32.759 32.500 0.158 0.000 0.766 138 K HN 0.148 nan 8.250 nan 0.000 0.474 139 S N 0.407 116.155 115.700 0.080 0.000 2.556 139 S HA 0.266 4.736 4.470 0.000 0.000 0.216 139 S C 0.578 175.195 174.600 0.027 0.000 0.970 139 S CA -0.212 58.013 58.200 0.041 0.000 0.912 139 S CB 0.429 63.645 63.200 0.026 0.000 0.790 139 S HN 0.499 nan 8.310 nan 0.000 0.504 140 A N 1.841 124.678 122.820 0.029 0.000 2.346 140 A HA 0.360 4.680 4.320 0.000 0.000 0.252 140 A C 1.178 178.770 177.584 0.014 0.000 1.089 140 A CA -0.254 51.788 52.037 0.008 0.000 0.797 140 A CB 0.319 19.312 19.000 -0.011 0.000 1.047 140 A HN 0.274 nan 8.150 nan 0.000 0.494 141 K N -0.161 120.242 120.400 0.005 0.000 2.152 141 K HA -0.148 4.172 4.320 0.000 0.000 0.206 141 K C -0.127 176.482 176.600 0.014 0.000 1.048 141 K CA 1.921 58.213 56.287 0.009 0.000 0.933 141 K CB -0.178 32.325 32.500 0.006 0.000 0.721 141 K HN 0.723 nan 8.250 nan 0.000 0.447 142 N N 1.267 119.974 118.700 0.013 0.000 2.904 142 N HA 0.139 4.879 4.740 0.000 0.000 0.257 142 N C -2.802 172.731 175.510 0.038 0.000 1.363 142 N CA -1.344 51.718 53.050 0.020 0.000 0.856 142 N CB 1.327 39.819 38.487 0.008 0.000 1.166 142 N HN 0.010 nan 8.380 nan 0.000 0.499 143 P HA -0.037 nan 4.420 nan 0.000 0.262 143 P C -0.128 177.334 177.300 0.270 0.000 1.199 143 P CA 0.401 63.599 63.100 0.163 0.000 0.763 143 P CB 0.273 32.071 31.700 0.162 0.000 0.790 144 F N -0.427 119.503 119.950 -0.033 0.000 3.069 144 F HA -0.249 4.278 4.527 0.000 0.000 0.285 144 F C 1.186 176.967 175.800 -0.032 0.000 0.827 144 F CA 1.374 59.351 58.000 -0.037 0.000 1.108 144 F CB -2.044 36.932 39.000 -0.039 0.000 1.252 144 F HN 0.438 nan 8.300 nan 0.000 0.483 145 E N 0.333 120.563 120.200 0.051 0.000 2.415 145 E HA 0.368 4.718 4.350 0.000 0.000 0.262 145 E C 1.522 178.122 176.600 -0.000 0.000 1.038 145 E CA 0.340 56.757 56.400 0.029 0.000 0.921 145 E CB 0.702 30.407 29.700 0.008 0.000 0.950 145 E HN 0.526 nan 8.360 nan 0.000 0.438 146 G N 1.655 110.461 108.800 0.011 0.000 2.284 146 G HA2 -0.367 3.593 3.960 0.000 0.000 0.261 146 G HA3 -0.367 3.593 3.960 0.000 0.000 0.261 146 G C 0.866 175.768 174.900 0.002 0.000 0.997 146 G CA 0.298 45.398 45.100 -0.001 0.000 0.621 146 G HN 0.469 nan 8.290 nan 0.000 0.534 147 V N 1.111 121.037 119.914 0.020 0.000 2.358 147 V HA -0.098 4.022 4.120 0.000 0.000 0.246 147 V C 2.577 178.696 176.094 0.042 0.000 1.047 147 V CA 2.631 64.951 62.300 0.034 0.000 1.035 147 V CB -0.436 31.461 31.823 0.122 0.000 0.658 147 V HN 0.407 nan 8.190 nan 0.000 0.452 148 D N -0.186 120.244 120.400 0.051 0.000 2.123 148 D HA -0.198 4.443 4.640 0.000 0.000 0.196 148 D C 2.187 178.501 176.300 0.023 0.000 0.992 148 D CA 1.484 55.505 54.000 0.034 0.000 0.833 148 D CB -0.159 40.658 40.800 0.029 0.000 0.954 148 D HN 0.554 nan 8.370 nan 0.000 0.455 149 E N -0.110 120.102 120.200 0.020 0.000 2.077 149 E HA -0.165 4.186 4.350 0.000 0.000 0.193 149 E C 2.145 178.753 176.600 0.014 0.000 0.989 149 E CA 0.370 56.779 56.400 0.015 0.000 0.800 149 E CB -0.059 29.649 29.700 0.013 0.000 0.746 149 E HN 0.093 nan 8.360 nan 0.000 0.452 150 L N 1.552 122.782 121.223 0.011 0.000 2.012 150 L HA -0.199 4.142 4.340 0.000 0.000 0.210 150 L C 2.043 178.928 176.870 0.025 0.000 1.073 150 L CA 1.920 56.766 54.840 0.010 0.000 0.748 150 L CB -0.252 41.805 42.059 -0.003 0.000 0.891 150 L HN -0.046 nan 8.230 nan 0.000 0.431 151 K N -0.531 119.887 120.400 0.031 0.000 2.057 151 K HA -0.120 4.201 4.320 0.000 0.000 0.207 151 K C 2.095 178.717 176.600 0.038 0.000 1.049 151 K CA 1.326 57.644 56.287 0.052 0.000 0.931 151 K CB -0.422 32.106 32.500 0.047 0.000 0.714 151 K HN 0.511 nan 8.250 nan 0.000 0.440 152 A N 1.508 124.342 122.820 0.022 0.000 1.902 152 A HA -0.188 4.132 4.320 0.000 0.000 0.217 152 A C 2.107 179.696 177.584 0.008 0.000 1.181 152 A CA 1.611 53.655 52.037 0.012 0.000 0.623 152 A CB -0.381 18.624 19.000 0.009 0.000 0.818 152 A HN 0.116 nan 8.150 nan 0.000 0.443 153 R N 0.297 120.802 120.500 0.008 0.000 2.092 153 R HA 0.040 4.380 4.340 0.000 0.000 0.231 153 R C 1.743 178.036 176.300 -0.010 0.000 1.119 153 R CA 1.577 57.675 56.100 -0.002 0.000 0.970 153 R CB -0.799 29.499 30.300 -0.004 0.000 0.864 153 R HN 0.564 nan 8.270 nan 0.000 0.440 154 I N 0.431 121.005 120.570 0.007 0.000 2.179 154 I HA -0.300 3.870 4.170 0.000 0.000 0.242 154 I C 1.529 177.643 176.117 -0.006 0.000 1.088 154 I CA 1.856 63.162 61.300 0.010 0.000 1.357 154 I CB -0.395 37.651 38.000 0.078 0.000 1.051 154 I HN 0.289 nan 8.210 nan 0.000 0.409 155 N N 0.355 119.058 118.700 0.005 0.000 2.166 155 N HA -0.228 4.512 4.740 0.000 0.000 0.186 155 N C 1.798 177.297 175.510 -0.018 0.000 1.019 155 N CA 1.090 54.136 53.050 -0.006 0.000 0.856 155 N CB -0.066 38.418 38.487 -0.004 0.000 0.993 155 N HN 0.330 nan 8.380 nan 0.000 0.426 156 E N 0.204 120.393 120.200 -0.018 0.000 2.051 156 E HA -0.140 4.210 4.350 0.000 0.000 0.192 156 E C 1.638 178.213 176.600 -0.042 0.000 0.991 156 E CA 0.960 57.347 56.400 -0.021 0.000 0.799 156 E CB 0.147 29.839 29.700 -0.012 0.000 0.748 156 E HN 0.101 nan 8.360 nan 0.000 0.449 157 V N 1.056 120.935 119.914 -0.059 0.000 2.427 157 V HA -0.222 3.898 4.120 0.000 0.000 0.248 157 V C 2.378 178.374 176.094 -0.163 0.000 1.051 157 V CA 1.616 63.849 62.300 -0.111 0.000 1.048 157 V CB -0.641 31.116 31.823 -0.110 0.000 0.666 157 V HN 0.403 nan 8.190 nan 0.000 0.456 158 A N -0.405 122.350 122.820 -0.108 0.000 1.978 158 A HA -0.287 4.033 4.320 0.000 0.000 0.220 158 A C 2.262 179.796 177.584 -0.084 0.000 1.170 158 A CA 2.058 54.035 52.037 -0.101 0.000 0.636 158 A CB -0.474 18.494 19.000 -0.053 0.000 0.810 158 A HN 0.633 nan 8.150 nan 0.000 0.448 159 E N -0.055 120.113 120.200 -0.054 0.000 2.077 159 E HA -0.202 4.149 4.350 0.000 0.000 0.193 159 E C 1.934 178.497 176.600 -0.062 0.000 0.989 159 E CA 1.413 57.796 56.400 -0.027 0.000 0.800 159 E CB -0.078 29.619 29.700 -0.005 0.000 0.746 159 E HN 0.647 nan 8.360 nan 0.000 0.452 160 K N 0.181 120.522 120.400 -0.097 0.000 2.057 160 K HA -0.101 4.219 4.320 0.000 0.000 0.206 160 K C 2.195 178.701 176.600 -0.158 0.000 1.050 160 K CA 1.232 57.454 56.287 -0.108 0.000 0.935 160 K CB -0.096 32.337 32.500 -0.112 0.000 0.715 160 K HN 0.225 nan 8.250 nan 0.000 0.439 161 I N 1.293 121.710 120.570 -0.255 0.000 2.286 161 I HA -0.255 3.915 4.170 0.000 0.000 0.248 161 I C 2.036 178.076 176.117 -0.128 0.000 1.115 161 I CA 1.322 62.476 61.300 -0.244 0.000 1.392 161 I CB -0.216 37.612 38.000 -0.287 0.000 1.065 161 I HN 0.215 nan 8.210 nan 0.000 0.418 162 E N 0.883 121.021 120.200 -0.102 0.000 2.118 162 E HA -0.231 4.119 4.350 0.000 0.000 0.195 162 E C 2.317 178.874 176.600 -0.072 0.000 0.992 162 E CA 1.423 57.774 56.400 -0.080 0.000 0.804 162 E CB -0.164 29.493 29.700 -0.072 0.000 0.741 162 E HN 0.524 nan 8.360 nan 0.000 0.458 163 A N 1.143 123.925 122.820 -0.063 0.000 1.898 163 A HA -0.223 4.097 4.320 0.000 0.000 0.216 163 A C 1.892 179.451 177.584 -0.042 0.000 1.181 163 A CA 1.410 53.418 52.037 -0.047 0.000 0.620 163 A CB -0.340 18.639 19.000 -0.035 0.000 0.819 163 A HN 0.169 nan 8.150 nan 0.000 0.442 164 E N -0.065 120.109 120.200 -0.043 0.000 2.072 164 E HA -0.160 4.190 4.350 0.000 0.000 0.191 164 E C 1.678 178.255 176.600 -0.039 0.000 0.985 164 E CA 1.046 57.428 56.400 -0.029 0.000 0.801 164 E CB -0.216 29.478 29.700 -0.009 0.000 0.750 164 E HN 0.497 nan 8.360 nan 0.000 0.452 165 N N 0.875 119.542 118.700 -0.053 0.000 2.188 165 N HA -0.096 4.644 4.740 0.000 0.000 0.184 165 N C 1.705 177.184 175.510 -0.051 0.000 1.018 165 N CA 1.144 54.160 53.050 -0.056 0.000 0.858 165 N CB -0.256 38.191 38.487 -0.065 0.000 0.989 165 N HN 0.126 nan 8.380 nan 0.000 0.426 166 A N 1.271 124.061 122.820 -0.050 0.000 2.024 166 A HA -0.148 4.173 4.320 0.000 0.000 0.220 166 A C 1.978 179.540 177.584 -0.037 0.000 1.164 166 A CA 1.274 53.284 52.037 -0.046 0.000 0.643 166 A CB -0.420 18.552 19.000 -0.048 0.000 0.806 166 A HN 0.363 nan 8.150 nan 0.000 0.451 167 E N -0.263 119.918 120.200 -0.033 0.000 2.204 167 E HA -0.077 4.273 4.350 0.000 0.000 0.194 167 E C 1.490 178.074 176.600 -0.027 0.000 0.989 167 E CA 0.748 57.132 56.400 -0.027 0.000 0.824 167 E CB -0.216 29.471 29.700 -0.023 0.000 0.756 167 E HN 0.659 nan 8.360 nan 0.000 0.477 168 L N 1.011 122.214 121.223 -0.033 0.000 2.492 168 L HA -0.023 4.317 4.340 0.000 0.000 0.223 168 L C 1.541 178.391 176.870 -0.032 0.000 1.132 168 L CA -0.023 54.796 54.840 -0.035 0.000 0.850 168 L CB -0.252 41.779 42.059 -0.046 0.000 0.966 168 L HN 0.060 nan 8.230 nan 0.000 0.454 169 N N 0.302 118.983 118.700 -0.032 0.000 2.272 169 N HA -0.158 4.582 4.740 0.000 0.000 0.185 169 N C 1.977 177.474 175.510 -0.021 0.000 1.014 169 N CA 1.629 54.662 53.050 -0.028 0.000 0.870 169 N CB -0.188 38.282 38.487 -0.029 0.000 0.975 169 N HN 0.367 nan 8.380 nan 0.000 0.433 170 S N -0.586 115.102 115.700 -0.019 0.000 2.562 170 S HA 0.119 4.589 4.470 0.000 0.000 0.221 170 S C 0.869 175.462 174.600 -0.012 0.000 0.975 170 S CA -0.070 58.121 58.200 -0.014 0.000 0.918 170 S CB -0.143 63.049 63.200 -0.013 0.000 0.772 170 S HN 0.108 nan 8.310 nan 0.000 0.531 171 L N 1.264 122.479 121.223 -0.014 0.000 2.454 171 L HA 0.466 4.806 4.340 0.000 0.000 0.256 171 L C -2.411 174.454 176.870 -0.008 0.000 1.136 171 L CA -2.715 52.119 54.840 -0.011 0.000 0.804 171 L CB 0.078 42.128 42.059 -0.015 0.000 1.181 171 L HN -0.074 nan 8.230 nan 0.000 0.469 172 P HA 0.079 nan 4.420 nan 0.000 0.271 172 P C -0.939 176.363 177.300 0.004 0.000 1.218 172 P CA -0.243 62.859 63.100 0.004 0.000 0.780 172 P CB 0.670 32.375 31.700 0.008 0.000 0.901 173 A N 4.308 127.134 122.820 0.011 0.000 2.440 173 A HA 0.363 4.683 4.320 0.000 0.000 0.251 173 A C 0.142 177.744 177.584 0.030 0.000 1.089 173 A CA 0.136 52.179 52.037 0.011 0.000 0.779 173 A CB -0.061 18.948 19.000 0.015 0.000 1.022 173 A HN 0.501 nan 8.150 nan 0.000 0.492 174 R N 1.058 121.569 120.500 0.019 0.000 2.564 174 R HA 0.571 4.911 4.340 0.000 0.000 0.284 174 R C -1.874 174.448 176.300 0.036 0.000 1.031 174 R CA -0.520 55.617 56.100 0.060 0.000 0.904 174 R CB 1.911 32.244 30.300 0.056 0.000 1.199 174 R HN 0.617 nan 8.270 nan 0.000 0.443 175 I N 2.818 123.469 120.570 0.135 0.000 2.466 175 I HA 0.356 4.526 4.170 0.000 0.000 0.289 175 I C -0.846 175.479 176.117 0.347 0.000 1.026 175 I CA -0.493 60.886 61.300 0.131 0.000 1.078 175 I CB 1.312 39.370 38.000 0.097 0.000 1.249 175 I HN 0.317 nan 8.210 nan 0.000 0.429 176 F N 5.930 125.910 119.950 0.050 0.000 2.404 176 F HA 0.496 5.023 4.527 0.000 0.000 0.345 176 F C 0.405 176.239 175.800 0.057 0.000 1.110 176 F CA -1.242 56.795 58.000 0.061 0.000 1.130 176 F CB 0.968 39.999 39.000 0.051 0.000 1.129 176 F HN 0.186 nan 8.300 nan 0.000 0.500 177 I N 3.499 124.205 120.570 0.225 0.000 2.331 177 I HA 0.134 4.304 4.170 0.000 0.000 0.292 177 I C 0.349 176.505 176.117 0.067 0.000 0.998 177 I CA -0.132 61.240 61.300 0.121 0.000 1.267 177 I CB 1.216 39.265 38.000 0.083 0.000 1.386 177 I HN 0.557 nan 8.210 nan 0.000 0.476 178 D N 2.488 122.922 120.400 0.057 0.000 2.423 178 D HA 0.090 4.730 4.640 0.000 0.000 0.212 178 D C -0.052 176.060 176.300 -0.313 0.000 1.060 178 D CA 0.311 54.278 54.000 -0.056 0.000 0.872 178 D CB 0.301 41.129 40.800 0.047 0.000 1.012 178 D HN 0.478 nan 8.370 nan 0.000 0.503 179 H N -0.609 118.469 119.070 0.014 0.000 2.996 179 H HA 0.782 5.338 4.556 0.000 0.000 0.368 179 H C -1.326 173.916 175.328 -0.143 0.000 1.185 179 H CA -0.953 55.106 56.048 0.019 0.000 1.160 179 H CB 2.358 32.220 29.762 0.165 0.000 1.820 179 H HN 0.158 nan 8.280 nan 0.000 0.547 180 A N 2.237 125.029 122.820 -0.048 0.000 2.437 180 A HA 0.695 5.016 4.320 0.000 0.000 0.293 180 A C -1.687 175.795 177.584 -0.169 0.000 1.038 180 A CA -0.675 51.189 52.037 -0.289 0.000 0.708 180 A CB 0.622 19.498 19.000 -0.206 0.000 1.251 180 A HN 0.529 nan 8.150 nan 0.000 0.409 181 F N -0.552 119.404 119.950 0.011 0.000 2.686 181 F HA 0.702 5.229 4.527 0.000 0.000 0.311 181 F C -0.719 175.080 175.800 -0.001 0.000 1.128 181 F CA -1.534 56.469 58.000 0.004 0.000 0.946 181 F CB 0.662 39.669 39.000 0.011 0.000 1.336 181 F HN 0.364 nan 8.300 nan 0.000 0.457 182 N N -0.037 118.823 118.700 0.265 0.000 2.524 182 N HA 0.668 5.408 4.740 0.000 0.000 0.283 182 N C -1.443 174.199 175.510 0.221 0.000 1.142 182 N CA -0.454 52.695 53.050 0.165 0.000 0.984 182 N CB 1.820 40.362 38.487 0.092 0.000 1.155 182 N HN 0.555 nan 8.380 nan 0.000 0.467 183 V N 1.212 121.221 119.914 0.157 0.000 2.577 183 V HA 0.413 4.534 4.120 0.000 0.000 0.303 183 V C 0.107 176.243 176.094 0.070 0.000 1.042 183 V CA -0.662 61.718 62.300 0.133 0.000 0.872 183 V CB 1.774 33.699 31.823 0.171 0.000 0.998 183 V HN 0.700 nan 8.190 nan 0.000 0.423 189 V N 6.500 126.310 119.914 -0.173 0.000 2.540 189 V HA 0.793 4.913 4.120 0.000 0.000 0.302 189 V C 0.086 175.869 176.094 -0.519 0.000 1.035 189 V CA -0.297 61.841 62.300 -0.270 0.000 0.873 189 V CB 1.869 33.579 31.823 -0.189 0.000 0.992 189 V HN 1.037 nan 8.190 nan 0.000 0.428 190 V N 3.712 123.429 119.914 -0.329 0.000 2.864 190 V HA 0.742 4.863 4.120 0.000 0.000 0.314 190 V C -0.830 175.154 176.094 -0.184 0.000 1.073 190 V CA -0.833 61.288 62.300 -0.297 0.000 0.956 190 V CB 2.029 33.770 31.823 -0.137 0.000 1.023 190 V HN 0.640 nan 8.190 nan 0.000 0.435 191 L N 3.338 124.503 121.223 -0.097 0.000 2.346 191 L HA 1.018 5.358 4.340 0.000 0.000 0.274 191 L C 0.568 177.482 176.870 0.073 0.000 1.007 191 L CA 0.011 54.864 54.840 0.023 0.000 0.818 191 L CB 1.712 43.842 42.059 0.118 0.000 1.284 191 L HN 1.143 nan 8.230 nan 0.000 0.424 192 G N 1.103 109.942 108.800 0.066 0.000 2.494 192 G HA2 0.471 4.431 3.960 0.000 0.000 0.308 192 G HA3 0.471 4.431 3.960 0.000 0.000 0.308 192 G C -2.196 172.740 174.900 0.061 0.000 1.263 192 G CA -0.373 44.783 45.100 0.092 0.000 0.840 192 G HN 0.415 nan 8.290 nan 0.000 0.479 193 V N -0.301 119.652 119.914 0.064 0.000 2.841 193 V HA 0.657 4.777 4.120 0.000 0.000 0.310 193 V C -0.667 175.407 176.094 -0.032 0.000 1.090 193 V CA -0.718 61.587 62.300 0.008 0.000 0.930 193 V CB 1.910 33.735 31.823 0.002 0.000 1.014 193 V HN 0.841 nan 8.190 nan 0.000 0.425 194 V N 8.163 128.047 119.914 -0.050 0.000 2.439 194 V HA 0.303 4.423 4.120 0.000 0.000 0.271 194 V C 1.140 177.151 176.094 -0.138 0.000 1.040 194 V CA -0.293 61.965 62.300 -0.071 0.000 1.002 194 V CB 0.908 32.703 31.823 -0.046 0.000 1.000 194 V HN 0.935 nan 8.190 nan 0.000 0.477 195 K N 3.651 123.909 120.400 -0.235 0.000 2.186 195 K HA 0.065 4.385 4.320 0.000 0.000 0.202 195 K C 0.621 177.106 176.600 -0.192 0.000 1.052 195 K CA 0.722 56.815 56.287 -0.323 0.000 0.965 195 K CB 0.181 32.281 32.500 -0.668 0.000 0.746 195 K HN 0.950 nan 8.250 nan 0.000 0.457 196 Q N -2.102 117.619 119.800 -0.132 0.000 2.633 196 Q HA 0.481 4.821 4.340 0.000 0.000 0.289 196 Q C -0.089 175.880 176.000 -0.051 0.000 0.940 196 Q CA -0.538 55.216 55.803 -0.080 0.000 0.785 196 Q CB 1.397 30.095 28.738 -0.066 0.000 1.467 196 Q HN 0.070 nan 8.270 nan 0.000 0.401 197 G N 0.500 109.277 108.800 -0.038 0.000 2.645 197 G HA2 -0.167 3.793 3.960 0.000 0.000 0.239 197 G HA3 -0.167 3.793 3.960 0.000 0.000 0.239 197 G C -0.826 174.060 174.900 -0.025 0.000 1.331 197 G CA -0.198 44.888 45.100 -0.024 0.000 0.890 197 G HN 0.842 nan 8.290 nan 0.000 0.572 198 I N 0.555 121.115 120.570 -0.016 0.000 2.500 198 I HA 0.442 4.613 4.170 0.000 0.000 0.286 198 I C 0.352 176.466 176.117 -0.006 0.000 1.063 198 I CA -0.500 60.791 61.300 -0.014 0.000 1.062 198 I CB 1.941 39.933 38.000 -0.014 0.000 1.223 198 I HN 0.618 nan 8.210 nan 0.000 0.435 199 S N 6.075 121.772 115.700 -0.005 0.000 2.565 199 S HA 0.478 4.948 4.470 0.000 0.000 0.274 199 S C -0.413 174.188 174.600 0.002 0.000 1.309 199 S CA -0.275 57.928 58.200 0.003 0.000 1.043 199 S CB 0.547 63.751 63.200 0.007 0.000 0.939 199 S HN 0.499 nan 8.310 nan 0.000 0.504 200 K N 2.300 122.703 120.400 0.005 0.000 2.318 200 K HA 0.303 4.623 4.320 0.000 0.000 0.249 200 K C -1.158 175.445 176.600 0.005 0.000 0.942 200 K CA -0.969 55.320 56.287 0.004 0.000 0.808 200 K CB 1.175 33.677 32.500 0.003 0.000 1.189 200 K HN 0.590 nan 8.250 nan 0.000 0.428 201 D N 2.272 122.674 120.400 0.004 0.000 2.455 201 D HA -0.020 4.620 4.640 0.000 0.000 0.241 201 D C -0.097 176.205 176.300 0.004 0.000 1.138 201 D CA 0.926 54.928 54.000 0.004 0.000 0.877 201 D CB 0.476 41.278 40.800 0.004 0.000 1.187 201 D HN 0.449 nan 8.370 nan 0.000 0.451 202 K N 0.939 121.341 120.400 0.004 0.000 3.512 202 K HA -0.157 4.163 4.320 0.000 0.000 0.309 202 K C -0.566 176.037 176.600 0.005 0.000 1.350 202 K CA 0.508 56.798 56.287 0.004 0.000 0.960 202 K CB -1.933 30.569 32.500 0.003 0.000 1.290 202 K HN 0.546 nan 8.250 nan 0.000 0.454 203 D N 1.710 122.114 120.400 0.007 0.000 2.443 203 D HA 0.092 4.732 4.640 0.000 0.000 0.239 203 D C 0.344 176.650 176.300 0.009 0.000 1.136 203 D CA 0.421 54.427 54.000 0.010 0.000 0.879 203 D CB 0.536 41.345 40.800 0.014 0.000 1.195 203 D HN -0.000 nan 8.370 nan 0.000 0.443 204 K N 1.411 121.817 120.400 0.010 0.000 2.293 204 K HA 0.400 4.720 4.320 0.000 0.000 0.267 204 K C 0.102 176.710 176.600 0.014 0.000 1.010 204 K CA -0.447 55.844 56.287 0.007 0.000 0.875 204 K CB 1.898 34.401 32.500 0.005 0.000 1.106 204 K HN 0.298 nan 8.250 nan 0.000 0.450 205 T N 1.650 116.211 114.554 0.013 0.000 2.564 205 T HA 0.458 4.809 4.350 0.000 0.000 0.265 205 T C -1.319 173.383 174.700 0.004 0.000 0.908 205 T CA -0.573 61.544 62.100 0.028 0.000 1.166 205 T CB 1.086 69.983 68.868 0.048 0.000 1.497 205 T HN 0.443 nan 8.240 nan 0.000 0.484 206 K N 0.186 120.594 120.400 0.013 0.000 2.433 206 K HA 0.721 5.041 4.320 0.000 0.000 0.252 206 K C -1.320 175.184 176.600 -0.160 0.000 1.015 206 K CA -0.855 55.353 56.287 -0.132 0.000 0.860 206 K CB 2.342 34.685 32.500 -0.261 0.000 1.359 206 K HN 0.549 nan 8.250 nan 0.000 0.452 207 I N 1.314 121.671 120.570 -0.357 0.000 2.498 207 I HA 0.476 4.646 4.170 0.000 0.000 0.290 207 I C -1.672 174.117 176.117 -0.545 0.000 1.032 207 I CA -0.699 60.470 61.300 -0.219 0.000 1.073 207 I CB 0.859 38.838 38.000 -0.035 0.000 1.251 207 I HN 0.433 nan 8.210 nan 0.000 0.426 208 F N 7.205 127.078 119.950 -0.128 0.000 2.579 208 F HA 0.563 5.090 4.527 0.000 0.000 0.324 208 F C -1.673 173.771 175.800 -0.592 0.000 1.058 208 F CA -1.687 56.155 58.000 -0.264 0.000 0.944 208 F CB 1.212 40.105 39.000 -0.178 0.000 1.245 208 F HN 0.323 nan 8.300 nan 0.000 0.477 209 P HA -0.011 nan 4.420 nan 0.000 0.242 209 P C 1.319 178.481 177.300 -0.230 0.000 1.197 209 P CA 0.955 63.914 63.100 -0.236 0.000 0.765 209 P CB 0.249 31.806 31.700 -0.238 0.000 0.936 210 L N -0.088 120.920 121.223 -0.358 0.000 2.079 210 L HA -0.140 4.200 4.340 0.000 0.000 0.210 210 L C 0.914 177.644 176.870 -0.232 0.000 1.081 210 L CA 1.491 56.208 54.840 -0.205 0.000 0.752 210 L CB -1.305 40.684 42.059 -0.117 0.000 0.896 210 L HN 0.109 nan 8.230 nan 0.000 0.433 211 D N 0.545 120.665 120.400 -0.467 0.000 2.760 211 D HA -0.212 4.428 4.640 0.000 0.000 0.244 211 D C 0.119 176.191 176.300 -0.380 0.000 1.123 211 D CA 0.614 54.258 54.000 -0.593 0.000 0.719 211 D CB -0.397 40.311 40.800 -0.153 0.000 1.045 211 D HN 0.353 nan 8.370 nan 0.000 0.426 212 R N 0.887 121.145 120.500 -0.404 0.000 2.621 212 R HA 0.354 4.694 4.340 0.000 0.000 0.292 212 R C -0.731 175.452 176.300 -0.195 0.000 0.969 212 R CA -0.784 55.185 56.100 -0.218 0.000 0.887 212 R CB 0.971 31.187 30.300 -0.140 0.000 1.180 212 R HN -0.050 nan 8.270 nan 0.000 0.450 213 D N 5.115 125.443 120.400 -0.120 0.000 2.424 213 D HA 0.216 4.856 4.640 0.000 0.000 0.244 213 D C 0.378 176.641 176.300 -0.061 0.000 1.134 213 D CA 0.458 54.410 54.000 -0.082 0.000 0.881 213 D CB 0.965 41.736 40.800 -0.049 0.000 1.191 213 D HN 0.482 nan 8.370 nan 0.000 0.445 214 I N -2.381 118.161 120.570 -0.047 0.000 3.191 214 I HA 0.555 4.725 4.170 0.000 0.000 0.313 214 I C -0.833 175.275 176.117 -0.015 0.000 1.193 214 I CA -1.075 60.208 61.300 -0.029 0.000 0.968 214 I CB 2.769 40.753 38.000 -0.027 0.000 1.262 214 I HN 0.121 nan 8.210 nan 0.000 0.456 215 E N 2.590 122.785 120.200 -0.010 0.000 2.248 215 E HA 0.521 4.871 4.350 0.000 0.000 0.267 215 E C -1.559 175.039 176.600 -0.002 0.000 0.877 215 E CA -0.857 55.541 56.400 -0.004 0.000 0.759 215 E CB 2.358 32.056 29.700 -0.004 0.000 1.182 215 E HN 0.677 nan 8.360 nan 0.000 0.418 216 I N 5.474 126.045 120.570 0.002 0.000 2.363 216 I HA 0.152 4.322 4.170 0.000 0.000 0.292 216 I C 1.451 177.568 176.117 0.000 0.000 1.075 216 I CA -0.084 61.217 61.300 0.001 0.000 1.333 216 I CB 0.599 38.602 38.000 0.006 0.000 1.415 216 I HN 0.556 nan 8.210 nan 0.000 0.502 217 R N 3.379 123.878 120.500 -0.002 0.000 2.119 217 R HA 0.011 4.352 4.340 0.000 0.000 0.222 217 R C 0.316 176.617 176.300 0.001 0.000 1.088 217 R CA 0.703 56.803 56.100 -0.000 0.000 0.984 217 R CB 0.050 30.350 30.300 -0.001 0.000 0.884 217 R HN 0.778 nan 8.270 nan 0.000 0.447 218 S N -0.708 114.992 115.700 0.001 0.000 2.578 218 S HA 0.473 4.944 4.470 0.000 0.000 0.272 218 S C -0.984 173.616 174.600 0.000 0.000 1.145 218 S CA -1.081 57.120 58.200 0.003 0.000 0.835 218 S CB 1.525 64.728 63.200 0.005 0.000 1.104 218 S HN 0.042 nan 8.310 nan 0.000 0.458 219 I N 1.387 121.958 120.570 0.002 0.000 2.533 219 I HA 0.500 4.670 4.170 0.000 0.000 0.290 219 I C -1.114 175.004 176.117 0.001 0.000 1.056 219 I CA -0.596 60.703 61.300 -0.001 0.000 1.057 219 I CB 2.233 40.232 38.000 -0.001 0.000 1.240 219 I HN 0.578 nan 8.210 nan 0.000 0.423 220 Q N 3.400 123.199 119.800 -0.003 0.000 2.365 220 Q HA 0.597 4.937 4.340 0.000 0.000 0.269 220 Q C -0.746 175.241 176.000 -0.020 0.000 1.061 220 Q CA -0.641 55.162 55.803 0.000 0.000 0.816 220 Q CB 2.381 31.124 28.738 0.008 0.000 1.325 220 Q HN 0.550 nan 8.270 nan 0.000 0.446 221 S N 1.743 117.439 115.700 -0.007 0.000 2.659 221 S HA 0.327 4.797 4.470 0.000 0.000 0.312 221 S C -0.888 173.729 174.600 0.028 0.000 1.114 221 S CA -0.434 57.744 58.200 -0.037 0.000 1.063 221 S CB 0.130 63.349 63.200 0.032 0.000 0.996 221 S HN 0.722 nan 8.310 nan 0.000 0.478 222 H N 3.746 122.829 119.070 0.022 0.000 2.692 222 H HA -0.134 4.422 4.556 0.000 0.000 0.316 222 H C -0.152 175.189 175.328 0.022 0.000 1.176 222 H CA 1.310 57.372 56.048 0.023 0.000 1.142 222 H CB -1.491 28.284 29.762 0.022 0.000 1.475 222 H HN 0.969 nan 8.280 nan 0.000 0.423 223 D N -3.010 117.429 120.400 0.066 0.000 3.077 223 D HA -0.153 4.487 4.640 0.000 0.000 0.212 223 D C 0.110 176.440 176.300 0.051 0.000 1.125 223 D CA 1.059 55.092 54.000 0.055 0.000 0.970 223 D CB -1.231 39.605 40.800 0.060 0.000 1.110 223 D HN 0.263 nan 8.370 nan 0.000 0.419 224 V N 1.104 121.051 119.914 0.055 0.000 2.495 224 V HA 0.249 4.370 4.120 0.000 0.000 0.298 224 V C 0.232 176.345 176.094 0.033 0.000 1.031 224 V CA -0.845 61.482 62.300 0.044 0.000 0.871 224 V CB 2.240 34.094 31.823 0.052 0.000 0.988 224 V HN -0.131 nan 8.190 nan 0.000 0.432 225 D N 4.417 124.832 120.400 0.025 0.000 2.414 225 D HA 0.424 5.064 4.640 0.000 0.000 0.242 225 D C -0.052 176.259 176.300 0.018 0.000 1.129 225 D CA 0.521 54.532 54.000 0.018 0.000 0.885 225 D CB 0.913 41.722 40.800 0.015 0.000 1.198 225 D HN 0.591 nan 8.370 nan 0.000 0.437 226 I N -1.615 118.964 120.570 0.014 0.000 2.865 226 I HA 0.360 4.530 4.170 0.000 0.000 0.302 226 I C 0.730 176.852 176.117 0.008 0.000 1.140 226 I CA -0.893 60.414 61.300 0.012 0.000 1.021 226 I CB 2.401 40.410 38.000 0.014 0.000 1.233 226 I HN 0.138 nan 8.210 nan 0.000 0.427 227 D N 2.429 122.833 120.400 0.006 0.000 2.289 227 D HA -0.038 4.602 4.640 0.000 0.000 0.207 227 D C 0.411 176.713 176.300 0.002 0.000 0.966 227 D CA 0.797 54.799 54.000 0.004 0.000 0.868 227 D CB 0.318 41.120 40.800 0.003 0.000 0.943 227 D HN 0.671 nan 8.370 nan 0.000 0.514 228 S N -1.082 114.618 115.700 0.001 0.000 2.550 228 S HA 0.664 5.134 4.470 0.000 0.000 0.270 228 S C -1.387 173.211 174.600 -0.004 0.000 1.145 228 S CA -0.764 57.435 58.200 -0.002 0.000 0.852 228 S CB 2.182 65.379 63.200 -0.004 0.000 1.119 228 S HN 0.379 nan 8.310 nan 0.000 0.465 229 A N 2.616 125.432 122.820 -0.007 0.000 2.410 229 A HA 0.819 5.139 4.320 0.000 0.000 0.289 229 A C -2.898 174.675 177.584 -0.017 0.000 1.200 229 A CA -1.726 50.304 52.037 -0.011 0.000 0.751 229 A CB 0.933 19.927 19.000 -0.010 0.000 1.161 229 A HN 0.629 nan 8.150 nan 0.000 0.459 230 P HA 0.375 nan 4.420 nan 0.000 0.276 230 P C 0.283 177.560 177.300 -0.038 0.000 1.261 230 P CA -0.106 62.976 63.100 -0.030 0.000 0.800 230 P CB 0.863 32.542 31.700 -0.035 0.000 1.066 231 A N 0.192 122.985 122.820 -0.046 0.000 2.584 231 A HA 0.341 4.661 4.320 0.000 0.000 0.239 231 A C 1.482 179.030 177.584 -0.060 0.000 1.043 231 A CA 1.081 53.082 52.037 -0.060 0.000 0.756 231 A CB -1.780 17.183 19.000 -0.063 0.000 0.963 231 A HN 0.919 nan 8.150 nan 0.000 0.511 232 G N 1.863 110.623 108.800 -0.067 0.000 2.194 232 G HA2 -0.197 3.763 3.960 0.000 0.000 0.236 232 G HA3 -0.197 3.763 3.960 0.000 0.000 0.236 232 G C 0.439 175.315 174.900 -0.041 0.000 0.987 232 G CA 0.399 45.464 45.100 -0.058 0.000 0.635 232 G HN 1.243 nan 8.290 nan 0.000 0.520 233 T N 1.501 116.033 114.554 -0.036 0.000 2.814 233 T HA 0.458 4.808 4.350 0.000 0.000 0.297 233 T C 0.541 175.224 174.700 -0.029 0.000 0.956 233 T CA -0.083 62.003 62.100 -0.024 0.000 1.123 233 T CB 1.313 70.169 68.868 -0.019 0.000 0.902 233 T HN 0.508 nan 8.240 nan 0.000 0.528 234 R N 2.971 123.449 120.500 -0.036 0.000 2.298 234 R HA 0.498 4.838 4.340 0.000 0.000 0.310 234 R C -0.344 175.906 176.300 -0.084 0.000 1.068 234 R CA -0.463 55.606 56.100 -0.052 0.000 0.957 234 R CB 0.265 30.526 30.300 -0.065 0.000 1.003 234 R HN 0.549 nan 8.270 nan 0.000 0.454 235 V N 0.934 120.819 119.914 -0.050 0.000 3.074 235 V HA 0.929 5.049 4.120 0.000 0.000 0.314 235 V C -0.049 176.025 176.094 -0.033 0.000 1.117 235 V CA -0.614 61.657 62.300 -0.047 0.000 1.014 235 V CB 1.803 33.612 31.823 -0.023 0.000 1.057 235 V HN 0.830 nan 8.190 nan 0.000 0.438 239 L N 2.230 123.436 121.223 -0.028 0.000 2.342 239 L HA 0.607 4.947 4.340 0.000 0.000 0.271 239 L C -0.245 176.615 176.870 -0.015 0.000 1.008 239 L CA -0.938 53.890 54.840 -0.020 0.000 0.818 239 L CB 2.117 44.162 42.059 -0.024 0.000 1.296 239 L HN 0.394 nan 8.230 nan 0.000 0.427 240 K N 1.807 122.201 120.400 -0.011 0.000 2.182 240 K HA 0.299 4.619 4.320 0.000 0.000 0.262 240 K C 0.065 176.658 176.600 -0.012 0.000 0.957 240 K CA -0.349 55.932 56.287 -0.009 0.000 0.842 240 K CB 0.863 33.359 32.500 -0.007 0.000 1.099 240 K HN 0.620 nan 8.250 nan 0.000 0.438 241 N N 0.926 119.620 118.700 -0.011 0.000 2.952 241 N HA -0.174 4.566 4.740 0.000 0.000 0.245 241 N C -1.893 173.609 175.510 -0.014 0.000 1.029 241 N CA 0.938 53.980 53.050 -0.013 0.000 0.870 241 N CB -0.796 37.680 38.487 -0.017 0.000 1.121 241 N HN 0.222 nan 8.380 nan 0.000 0.559 242 V N 0.332 120.239 119.914 -0.011 0.000 2.891 242 V HA 0.467 4.587 4.120 0.000 0.000 0.304 242 V C -1.113 174.975 176.094 -0.010 0.000 1.171 242 V CA -0.592 61.704 62.300 -0.006 0.000 0.943 242 V CB 1.953 33.776 31.823 -0.000 0.000 1.037 242 V HN 0.157 nan 8.190 nan 0.000 0.427 243 Q N 3.389 123.184 119.800 -0.008 0.000 2.230 243 Q HA 0.605 4.945 4.340 0.000 0.000 0.253 243 Q C 1.133 177.116 176.000 -0.029 0.000 0.919 243 Q CA 0.061 55.856 55.803 -0.013 0.000 0.908 243 Q CB 2.023 30.759 28.738 -0.005 0.000 1.245 243 Q HN 0.998 nan 8.270 nan 0.000 0.437 244 A N 3.173 125.972 122.820 -0.036 0.000 1.940 244 A HA -0.265 4.055 4.320 0.000 0.000 0.219 244 A C 1.835 179.382 177.584 -0.061 0.000 1.176 244 A CA 2.043 54.044 52.037 -0.060 0.000 0.631 244 A CB -0.494 18.486 19.000 -0.033 0.000 0.814 244 A HN 0.863 nan 8.150 nan 0.000 0.446 245 K N -0.920 119.461 120.400 -0.031 0.000 2.360 245 K HA -0.155 4.165 4.320 0.000 0.000 0.201 245 K C 0.064 176.635 176.600 -0.048 0.000 1.046 245 K CA 1.678 57.947 56.287 -0.029 0.000 0.940 245 K CB -0.198 32.297 32.500 -0.008 0.000 0.748 245 K HN 0.317 nan 8.250 nan 0.000 0.465 246 D N 0.557 120.927 120.400 -0.049 0.000 2.363 246 D HA 0.209 4.849 4.640 0.000 0.000 0.214 246 D C 0.120 176.351 176.300 -0.116 0.000 1.093 246 D CA 0.097 54.080 54.000 -0.028 0.000 0.837 246 D CB 0.388 41.207 40.800 0.033 0.000 0.948 246 D HN 0.252 nan 8.370 nan 0.000 0.507 247 I N 1.248 121.645 120.570 -0.287 0.000 2.441 247 I HA 0.190 4.360 4.170 0.000 0.000 0.295 247 I C 0.272 175.888 176.117 -0.836 0.000 0.994 247 I CA -0.584 60.301 61.300 -0.691 0.000 1.144 247 I CB 1.820 39.611 38.000 -0.348 0.000 1.314 247 I HN -0.352 nan 8.210 nan 0.000 0.445 248 E N 4.386 123.686 120.200 -1.499 0.000 2.359 248 E HA 0.370 4.720 4.350 0.000 0.000 0.266 248 E C -0.722 175.616 176.600 -0.436 0.000 0.920 248 E CA -1.096 54.875 56.400 -0.714 0.000 0.788 248 E CB 2.033 31.462 29.700 -0.451 0.000 1.279 248 E HN 0.446 nan 8.360 nan 0.000 0.438 249 R N -0.178 120.198 120.500 -0.206 0.000 2.585 249 R HA 0.194 4.535 4.340 0.000 0.000 0.275 249 R C 0.823 177.122 176.300 -0.003 0.000 1.018 249 R CA 1.606 57.638 56.100 -0.113 0.000 1.072 249 R CB -0.168 30.057 30.300 -0.125 0.000 0.953 249 R HN 0.745 nan 8.270 nan 0.000 0.419 250 G N 3.072 111.892 108.800 0.033 0.000 2.238 250 G HA2 -0.246 3.714 3.960 0.000 0.000 0.217 250 G HA3 -0.246 3.714 3.960 0.000 0.000 0.217 250 G C -0.212 174.766 174.900 0.129 0.000 0.996 250 G CA -0.226 44.894 45.100 0.033 0.000 0.632 250 G HN 0.487 nan 8.290 nan 0.000 0.503 251 F N 1.282 121.188 119.950 -0.073 0.000 2.496 251 F HA 0.628 5.156 4.527 0.000 0.000 0.344 251 F C 1.216 177.009 175.800 -0.012 0.000 1.155 251 F CA -0.620 57.364 58.000 -0.028 0.000 1.302 251 F CB 0.469 39.464 39.000 -0.009 0.000 1.159 251 F HN 0.023 nan 8.300 nan 0.000 0.595 252 I N 3.549 124.221 120.570 0.168 0.000 2.545 252 I HA 0.350 4.520 4.170 0.000 0.000 0.292 252 I C -0.728 175.543 176.117 0.257 0.000 1.040 252 I CA -0.600 60.824 61.300 0.208 0.000 1.068 252 I CB 2.120 40.215 38.000 0.158 0.000 1.251 252 I HN 0.252 nan 8.210 nan 0.000 0.424 253 I N 5.245 125.959 120.570 0.240 0.000 2.321 253 I HA 0.465 4.635 4.170 0.000 0.000 0.291 253 I C 0.029 176.270 176.117 0.207 0.000 0.998 253 I CA 0.158 61.574 61.300 0.193 0.000 1.227 253 I CB 1.415 39.491 38.000 0.126 0.000 1.368 253 I HN 0.742 nan 8.210 nan 0.000 0.466 254 S N 3.119 118.969 115.700 0.251 0.000 2.643 254 S HA 0.227 4.697 4.470 0.000 0.000 0.266 254 S C -0.384 174.386 174.600 0.283 0.000 1.130 254 S CA -0.816 57.508 58.200 0.207 0.000 0.817 254 S CB 1.440 64.733 63.200 0.155 0.000 1.107 254 S HN 0.502 nan 8.310 nan 0.000 0.471 255 D N 0.550 121.057 120.400 0.180 0.000 2.317 255 D HA 0.268 4.908 4.640 0.000 0.000 0.211 255 D C 0.240 176.678 176.300 0.230 0.000 0.966 255 D CA 1.206 55.318 54.000 0.187 0.000 0.876 255 D CB 0.028 40.885 40.800 0.093 0.000 0.927 255 D HN 0.464 nan 8.370 nan 0.000 0.519 256 K N 0.497 120.928 120.400 0.052 0.000 2.570 256 K HA 0.239 4.559 4.320 0.000 0.000 0.256 256 K C -1.703 174.515 176.600 -0.635 0.000 0.939 256 K CA -0.363 55.771 56.287 -0.254 0.000 0.833 256 K CB 1.671 34.106 32.500 -0.108 0.000 1.318 256 K HN -0.355 nan 8.250 nan 0.000 0.433 257 E N 3.314 122.770 120.200 -1.240 0.000 2.408 257 E HA 0.412 4.762 4.350 0.000 0.000 0.275 257 E C -0.412 175.767 176.600 -0.701 0.000 0.935 257 E CA -0.769 55.081 56.400 -0.916 0.000 0.775 257 E CB 1.808 30.900 29.700 -1.013 0.000 1.277 257 E HN 0.592 nan 8.360 nan 0.000 0.455 258 I N 1.053 121.286 120.570 -0.562 0.000 2.474 258 I HA 0.203 4.373 4.170 0.000 0.000 0.287 258 I C -0.188 175.605 176.117 -0.539 0.000 1.048 258 I CA -0.552 60.422 61.300 -0.544 0.000 1.383 258 I CB 0.857 38.417 38.000 -0.734 0.000 1.412 258 I HN 0.003 nan 8.210 nan 0.000 0.531 259 V N 5.007 124.753 119.914 -0.281 0.000 2.482 259 V HA 0.550 4.670 4.120 0.000 0.000 0.295 259 V C -0.126 175.947 176.094 -0.034 0.000 1.026 259 V CA -0.363 61.871 62.300 -0.109 0.000 0.856 259 V CB 1.799 33.615 31.823 -0.012 0.000 1.001 259 V HN 0.948 nan 8.190 nan 0.000 0.424 260 T N -0.284 114.317 114.554 0.079 0.000 2.821 260 T HA 0.458 4.808 4.350 0.000 0.000 0.306 260 T C 0.457 175.128 174.700 -0.047 0.000 1.313 260 T CA 0.181 62.289 62.100 0.013 0.000 1.012 260 T CB 2.041 70.909 68.868 0.000 0.000 1.298 260 T HN 0.621 nan 8.240 nan 0.000 0.502 261 T N -2.540 111.904 114.554 -0.184 0.000 3.001 261 T HA 0.315 4.665 4.350 0.000 0.000 0.251 261 T C -0.212 174.183 174.700 -0.509 0.000 1.040 261 T CA -0.029 61.948 62.100 -0.205 0.000 0.985 261 T CB -0.009 68.805 68.868 -0.090 0.000 1.011 261 T HN 0.630 nan 8.240 nan 0.000 0.509 262 D N 0.554 120.559 120.400 -0.658 0.000 2.340 262 D HA 0.519 5.159 4.640 0.000 0.000 0.240 262 D C -1.394 174.337 176.300 -0.948 0.000 1.001 262 D CA -0.390 53.212 54.000 -0.663 0.000 0.888 262 D CB 1.812 42.451 40.800 -0.269 0.000 1.310 262 D HN 0.283 nan 8.370 nan 0.000 0.474 263 Y N -0.753 119.518 120.300 -0.049 0.000 2.492 263 Y HA 0.382 4.932 4.550 0.000 0.000 0.346 263 Y C 0.041 175.854 175.900 -0.144 0.000 0.997 263 Y CA -0.887 57.137 58.100 -0.128 0.000 1.025 263 Y CB 2.246 40.532 38.460 -0.291 0.000 1.263 263 Y HN -0.020 nan 8.280 nan 0.000 0.454 264 T N 4.725 119.274 114.554 -0.009 0.000 2.864 264 T HA 0.602 4.952 4.350 0.000 0.000 0.310 264 T C -0.749 173.895 174.700 -0.093 0.000 1.040 264 T CA -0.549 61.528 62.100 -0.038 0.000 0.977 264 T CB -0.051 68.810 68.868 -0.013 0.000 0.976 264 T HN 0.372 nan 8.240 nan 0.000 0.459 265 L N 2.388 123.529 121.223 -0.137 0.000 2.346 265 L HA 0.552 4.892 4.340 0.000 0.000 0.276 265 L C 0.340 177.164 176.870 -0.077 0.000 1.006 265 L CA -1.105 53.629 54.840 -0.177 0.000 0.817 265 L CB 1.675 43.534 42.059 -0.333 0.000 1.272 265 L HN 0.345 nan 8.230 nan 0.000 0.421 266 E N 2.086 122.278 120.200 -0.013 0.000 2.152 266 E HA 0.284 4.634 4.350 0.000 0.000 0.285 266 E C -1.088 175.512 176.600 0.000 0.000 1.043 266 E CA -0.116 56.293 56.400 0.015 0.000 0.839 266 E CB 1.408 31.149 29.700 0.069 0.000 1.069 266 E HN 0.545 nan 8.360 nan 0.000 0.399 267 C N 1.972 121.233 119.300 -0.066 0.000 2.667 267 C HA 0.598 5.058 4.460 0.000 0.000 0.323 267 C C 0.318 175.172 174.990 -0.226 0.000 1.214 267 C CA -0.639 58.286 59.018 -0.156 0.000 1.721 267 C CB 1.894 29.556 27.740 -0.130 0.000 2.275 267 C HN 0.556 nan 8.230 nan 0.000 0.491 268 T N 1.752 116.038 114.554 -0.446 0.000 2.815 268 T HA 0.458 4.808 4.350 0.000 0.000 0.289 268 T C -0.407 174.119 174.700 -0.289 0.000 1.000 268 T CA -0.216 61.643 62.100 -0.402 0.000 0.958 268 T CB 1.062 69.556 68.868 -0.622 0.000 0.944 268 T HN 0.445 nan 8.240 nan 0.000 0.442 269 V N 3.163 122.999 119.914 -0.130 0.000 2.498 269 V HA 0.376 4.496 4.120 0.000 0.000 0.279 269 V C 0.969 177.060 176.094 -0.005 0.000 1.048 269 V CA -0.649 61.620 62.300 -0.053 0.000 0.967 269 V CB 1.606 33.406 31.823 -0.038 0.000 0.988 269 V HN 0.967 nan 8.190 nan 0.000 0.473 270 S N 3.332 119.064 115.700 0.054 0.000 2.563 270 S HA 0.057 4.527 4.470 0.000 0.000 0.284 270 S C 1.159 175.772 174.600 0.023 0.000 1.331 270 S CA -0.083 58.179 58.200 0.105 0.000 1.047 270 S CB 0.341 63.653 63.200 0.187 0.000 0.859 270 S HN 0.763 nan 8.310 nan 0.000 0.514 271 K N 2.677 123.059 120.400 -0.031 0.000 2.432 271 K HA 0.031 4.351 4.320 0.000 0.000 0.196 271 K C -0.197 176.058 176.600 -0.576 0.000 1.038 271 K CA 0.872 56.969 56.287 -0.317 0.000 0.986 271 K CB -0.014 32.204 32.500 -0.469 0.000 0.782 271 K HN 0.609 nan 8.250 nan 0.000 0.485 272 F N 0.494 120.468 119.950 0.041 0.000 2.942 272 F HA 0.201 4.728 4.527 0.000 0.000 0.324 272 F C 0.412 176.241 175.800 0.049 0.000 1.265 272 F CA -0.330 57.695 58.000 0.041 0.000 1.255 272 F CB 0.940 39.967 39.000 0.046 0.000 1.048 272 F HN -0.226 nan 8.300 nan 0.000 0.512 273 T N -0.813 113.796 114.554 0.092 0.000 2.754 273 T HA 0.447 4.797 4.350 0.000 0.000 0.296 273 T C -0.751 173.967 174.700 0.031 0.000 1.205 273 T CA -0.715 61.434 62.100 0.082 0.000 1.009 273 T CB 1.415 70.337 68.868 0.090 0.000 1.368 273 T HN 0.026 nan 8.240 nan 0.000 0.509 274 K N 1.547 121.964 120.400 0.029 0.000 2.098 274 K HA 0.390 4.710 4.320 0.000 0.000 0.257 274 K C 0.023 176.626 176.600 0.005 0.000 0.999 274 K CA -0.824 55.470 56.287 0.012 0.000 0.924 274 K CB 0.836 33.345 32.500 0.016 0.000 1.028 274 K HN 0.585 nan 8.250 nan 0.000 0.466 275 K N 1.661 122.058 120.400 -0.005 0.000 2.469 275 K HA 0.084 4.404 4.320 0.000 0.000 0.274 275 K C -0.412 176.187 176.600 -0.001 0.000 0.983 275 K CA 0.161 56.443 56.287 -0.008 0.000 0.974 275 K CB 0.266 32.759 32.500 -0.012 0.000 0.913 275 K HN 0.390 nan 8.250 nan 0.000 0.493 276 I N 2.034 122.602 120.570 -0.003 0.000 2.385 276 I HA 0.170 4.340 4.170 0.000 0.000 0.294 276 I C 0.054 176.169 176.117 -0.003 0.000 0.988 276 I CA -0.519 60.782 61.300 0.000 0.000 1.265 276 I CB 1.425 39.425 38.000 -0.000 0.000 1.388 276 I HN 0.710 nan 8.210 nan 0.000 0.480 277 E N 6.329 126.529 120.200 -0.000 0.000 2.336 277 E HA 0.438 4.788 4.350 0.000 0.000 0.267 277 E C -2.535 174.064 176.600 -0.001 0.000 0.906 277 E CA -2.069 54.330 56.400 -0.002 0.000 0.781 277 E CB 1.979 31.678 29.700 -0.001 0.000 1.261 277 E HN 0.263 nan 8.360 nan 0.000 0.436 278 P HA -0.023 nan 4.420 nan 0.000 0.268 278 P C -0.259 177.041 177.300 0.001 0.000 1.208 278 P CA 0.852 63.951 63.100 -0.002 0.000 0.777 278 P CB 0.535 32.233 31.700 -0.003 0.000 0.875 279 A N 0.820 123.641 122.820 0.002 0.000 3.396 279 A HA -0.201 4.119 4.320 0.000 0.000 0.267 279 A C 0.845 178.433 177.584 0.007 0.000 1.139 279 A CA 1.360 53.400 52.037 0.004 0.000 1.115 279 A CB -2.895 16.106 19.000 0.003 0.000 1.133 279 A HN 0.673 nan 8.150 nan 0.000 0.920 280 S N -0.730 114.975 115.700 0.008 0.000 2.603 280 S HA 0.626 5.096 4.470 0.000 0.000 0.268 280 S C 0.115 174.724 174.600 0.016 0.000 1.317 280 S CA -0.058 58.149 58.200 0.011 0.000 1.012 280 S CB 1.775 64.981 63.200 0.011 0.000 0.926 280 S HN 1.326 nan 8.310 nan 0.000 0.539 281 V N 2.735 122.662 119.914 0.021 0.000 2.483 281 V HA 0.586 4.706 4.120 0.000 0.000 0.295 281 V C 0.035 176.153 176.094 0.039 0.000 1.035 281 V CA -0.604 61.712 62.300 0.028 0.000 0.896 281 V CB 0.927 32.768 31.823 0.031 0.000 0.986 281 V HN 0.874 nan 8.190 nan 0.000 0.447 282 L N 2.874 124.123 121.223 0.044 0.000 2.301 282 L HA 0.624 4.964 4.340 0.000 0.000 0.249 282 L C -0.815 176.106 176.870 0.085 0.000 1.069 282 L CA -0.848 54.031 54.840 0.066 0.000 0.865 282 L CB 2.474 44.563 42.059 0.050 0.000 1.467 282 L HN 0.560 nan 8.230 nan 0.000 0.419 283 H N 1.374 120.435 119.070 -0.015 0.000 2.505 283 H HA 0.478 5.034 4.556 0.000 0.000 0.338 283 H C -1.531 173.709 175.328 -0.147 0.000 1.057 283 H CA -0.533 55.447 56.048 -0.112 0.000 1.202 283 H CB 2.341 32.042 29.762 -0.102 0.000 1.466 283 H HN 0.371 nan 8.280 nan 0.000 0.499 284 L N 5.555 126.497 121.223 -0.468 0.000 2.307 284 L HA 0.432 4.772 4.340 0.000 0.000 0.284 284 L C -1.525 175.027 176.870 -0.530 0.000 1.023 284 L CA -0.585 54.071 54.840 -0.305 0.000 0.810 284 L CB 0.536 42.427 42.059 -0.280 0.000 1.231 284 L HN 0.436 nan 8.230 nan 0.000 0.423 285 F N 4.704 124.627 119.950 -0.046 0.000 2.493 285 F HA 0.655 5.182 4.527 0.000 0.000 0.329 285 F C -0.316 175.355 175.800 -0.215 0.000 1.126 285 F CA -0.728 57.231 58.000 -0.068 0.000 0.937 285 F CB 2.109 41.139 39.000 0.050 0.000 1.146 285 F HN 0.178 nan 8.300 nan 0.000 0.442 286 V N 3.573 123.369 119.914 -0.196 0.000 2.777 286 V HA 0.760 4.880 4.120 0.000 0.000 0.306 286 V C 0.094 176.012 176.094 -0.294 0.000 1.112 286 V CA 0.338 62.345 62.300 -0.488 0.000 0.917 286 V CB 1.145 32.223 31.823 -1.243 0.000 1.018 286 V HN 1.124 nan 8.190 nan 0.000 0.426 287 G N 5.613 114.293 108.800 -0.200 0.000 2.591 287 G HA2 -0.268 3.693 3.960 0.000 0.000 0.298 287 G HA3 -0.268 3.693 3.960 0.000 0.000 0.298 287 G C 0.298 175.141 174.900 -0.095 0.000 1.195 287 G CA 0.543 45.511 45.100 -0.221 0.000 0.989 287 G HN 1.402 nan 8.290 nan 0.000 0.551 288 L N 1.114 122.234 121.223 -0.170 0.000 3.017 288 L HA 0.362 4.703 4.340 0.000 0.000 0.255 288 L C 0.808 177.674 176.870 -0.006 0.000 1.247 288 L CA -0.080 54.750 54.840 -0.017 0.000 1.038 288 L CB 0.254 42.317 42.059 0.006 0.000 1.380 288 L HN 0.423 nan 8.230 nan 0.000 0.548 289 Q N 0.731 120.504 119.800 -0.046 0.000 2.257 289 Q HA 0.638 4.978 4.340 0.000 0.000 0.262 289 Q C -0.321 175.629 176.000 -0.082 0.000 0.997 289 Q CA -0.478 55.298 55.803 -0.045 0.000 0.873 289 Q CB 2.402 31.095 28.738 -0.075 0.000 1.312 289 Q HN 0.230 nan 8.270 nan 0.000 0.450 290 S N 0.929 116.539 115.700 -0.150 0.000 2.566 290 S HA 0.658 5.128 4.470 0.000 0.000 0.273 290 S C -1.207 173.139 174.600 -0.424 0.000 1.157 290 S CA -1.055 56.892 58.200 -0.423 0.000 0.938 290 S CB 1.793 64.758 63.200 -0.391 0.000 1.087 290 S HN 0.476 nan 8.310 nan 0.000 0.474 291 E N 1.435 121.205 120.200 -0.716 0.000 2.392 291 E HA 0.541 4.891 4.350 0.000 0.000 0.279 291 E C -3.197 172.918 176.600 -0.809 0.000 0.964 291 E CA -1.849 54.198 56.400 -0.587 0.000 0.777 291 E CB 2.172 31.730 29.700 -0.236 0.000 1.249 291 E HN 0.450 nan 8.360 nan 0.000 0.449 292 P HA 0.213 nan 4.420 nan 0.000 0.275 292 P C -0.304 176.925 177.300 -0.119 0.000 1.228 292 P CA -0.320 62.647 63.100 -0.223 0.000 0.786 292 P CB 0.939 32.648 31.700 0.014 0.000 0.927 293 V N 0.236 120.112 119.914 -0.064 0.000 3.114 293 V HA 0.688 4.808 4.120 0.000 0.000 0.308 293 V C -0.579 175.523 176.094 0.014 0.000 1.168 293 V CA -1.288 61.011 62.300 -0.001 0.000 1.015 293 V CB 2.381 34.218 31.823 0.023 0.000 1.050 293 V HN 0.534 nan 8.190 nan 0.000 0.433 294 R N 1.258 121.772 120.500 0.023 0.000 2.589 294 R HA 0.779 5.119 4.340 0.000 0.000 0.293 294 R C -1.415 174.895 176.300 0.016 0.000 0.963 294 R CA -0.645 55.465 56.100 0.017 0.000 0.905 294 R CB 2.160 32.467 30.300 0.013 0.000 1.144 294 R HN 0.760 nan 8.270 nan 0.000 0.459 295 V N 5.123 125.044 119.914 0.011 0.000 2.405 295 V HA 0.060 4.180 4.120 0.000 0.000 0.264 295 V C 0.698 176.793 176.094 0.002 0.000 1.048 295 V CA 0.074 62.377 62.300 0.006 0.000 0.966 295 V CB 1.249 33.074 31.823 0.003 0.000 1.015 295 V HN 0.872 nan 8.190 nan 0.000 0.477 296 E N 3.365 123.565 120.200 -0.001 0.000 2.166 296 E HA 0.129 4.479 4.350 0.000 0.000 0.192 296 E C 0.625 177.221 176.600 -0.007 0.000 0.967 296 E CA 0.503 56.900 56.400 -0.004 0.000 0.840 296 E CB 0.625 30.320 29.700 -0.008 0.000 0.795 296 E HN 0.615 nan 8.360 nan 0.000 0.470 297 K N 0.167 120.562 120.400 -0.008 0.000 2.546 297 K HA 0.447 4.767 4.320 0.000 0.000 0.264 297 K C -1.574 175.019 176.600 -0.012 0.000 0.937 297 K CA -0.400 55.881 56.287 -0.010 0.000 0.833 297 K CB 1.583 34.077 32.500 -0.011 0.000 1.378 297 K HN -0.158 nan 8.250 nan 0.000 0.432 298 I N 4.576 125.138 120.570 -0.012 0.000 2.465 298 I HA 0.405 4.575 4.170 0.000 0.000 0.291 298 I C -1.169 174.940 176.117 -0.014 0.000 1.014 298 I CA -1.023 60.268 61.300 -0.015 0.000 1.093 298 I CB 1.549 39.541 38.000 -0.014 0.000 1.267 298 I HN 0.359 nan 8.210 nan 0.000 0.431 299 L N 6.634 127.848 121.223 -0.015 0.000 2.371 299 L HA 0.722 5.062 4.340 0.000 0.000 0.262 299 L C -0.797 176.064 176.870 -0.014 0.000 1.006 299 L CA -0.786 54.046 54.840 -0.013 0.000 0.818 299 L CB 2.257 44.309 42.059 -0.011 0.000 1.354 299 L HN 0.198 nan 8.230 nan 0.000 0.415 300 V N 0.622 120.529 119.914 -0.012 0.000 2.623 300 V HA 0.367 4.487 4.120 0.000 0.000 0.304 300 V C -0.633 175.456 176.094 -0.009 0.000 1.054 300 V CA -0.738 61.555 62.300 -0.012 0.000 0.882 300 V CB 1.714 33.529 31.823 -0.013 0.000 1.002 300 V HN 0.860 nan 8.190 nan 0.000 0.424 301 D N 3.777 124.173 120.400 -0.007 0.000 2.911 301 D HA -0.229 4.411 4.640 0.000 0.000 0.227 301 D C 1.305 177.602 176.300 -0.004 0.000 1.164 301 D CA 1.765 55.762 54.000 -0.005 0.000 0.782 301 D CB -0.953 39.844 40.800 -0.005 0.000 1.094 301 D HN 1.519 nan 8.370 nan 0.000 0.425 302 G N -0.706 108.091 108.800 -0.005 0.000 2.217 302 G HA2 -0.303 3.657 3.960 0.000 0.000 0.246 302 G HA3 -0.303 3.657 3.960 0.000 0.000 0.246 302 G C 0.144 175.041 174.900 -0.005 0.000 0.990 302 G CA 0.236 45.334 45.100 -0.004 0.000 0.627 302 G HN 0.399 nan 8.290 nan 0.000 0.522 303 N N 1.107 119.803 118.700 -0.006 0.000 2.456 303 N HA 0.400 5.140 4.740 0.000 0.000 0.288 303 N C -0.164 175.341 175.510 -0.008 0.000 1.059 303 N CA -0.332 52.714 53.050 -0.006 0.000 0.946 303 N CB 1.686 40.170 38.487 -0.006 0.000 1.150 303 N HN 0.607 nan 8.380 nan 0.000 0.479 304 E N 1.457 121.652 120.200 -0.007 0.000 2.360 304 E HA 0.239 4.589 4.350 0.000 0.000 0.269 304 E C -0.487 176.109 176.600 -0.008 0.000 1.022 304 E CA -0.570 55.825 56.400 -0.008 0.000 0.887 304 E CB 0.650 30.345 29.700 -0.007 0.000 0.990 304 E HN 0.366 nan 8.360 nan 0.000 0.426 305 V N 1.361 121.269 119.914 -0.009 0.000 3.126 305 V HA 0.391 4.511 4.120 0.000 0.000 0.314 305 V C 0.357 176.446 176.094 -0.009 0.000 1.138 305 V CA -0.813 61.482 62.300 -0.009 0.000 1.034 305 V CB 1.877 33.694 31.823 -0.011 0.000 1.075 305 V HN 0.680 nan 8.190 nan 0.000 0.442 306 E N 0.834 121.029 120.200 -0.008 0.000 2.474 306 E HA 0.197 4.547 4.350 0.000 0.000 0.194 306 E C 0.204 176.799 176.600 -0.008 0.000 1.041 306 E CA 0.591 56.986 56.400 -0.007 0.000 0.874 306 E CB 0.259 29.955 29.700 -0.006 0.000 0.914 306 E HN 0.972 nan 8.360 nan 0.000 0.498 307 E N -1.414 118.780 120.200 -0.010 0.000 2.409 307 E HA 0.636 4.986 4.350 0.000 0.000 0.280 307 E C -1.494 175.098 176.600 -0.014 0.000 1.079 307 E CA -1.037 55.356 56.400 -0.011 0.000 0.840 307 E CB 1.128 30.821 29.700 -0.010 0.000 1.309 307 E HN -0.082 nan 8.360 nan 0.000 0.447 308 A N 1.913 124.724 122.820 -0.015 0.000 2.340 308 A HA 0.478 4.798 4.320 0.000 0.000 0.297 308 A C -0.600 176.971 177.584 -0.021 0.000 1.195 308 A CA -0.818 51.206 52.037 -0.020 0.000 0.769 308 A CB 0.756 19.743 19.000 -0.023 0.000 1.163 308 A HN 0.444 nan 8.150 nan 0.000 0.472 309 K N 2.176 122.561 120.400 -0.025 0.000 2.138 309 K HA 0.358 4.679 4.320 0.000 0.000 0.251 309 K C -2.557 174.020 176.600 -0.037 0.000 1.015 309 K CA -1.555 54.714 56.287 -0.030 0.000 0.917 309 K CB 0.336 32.816 32.500 -0.032 0.000 1.021 309 K HN 0.360 nan 8.250 nan 0.000 0.485 310 P HA -0.044 nan 4.420 nan 0.000 0.265 310 P C 0.132 177.389 177.300 -0.073 0.000 1.193 310 P CA 0.714 63.777 63.100 -0.061 0.000 0.765 310 P CB 0.428 32.073 31.700 -0.092 0.000 0.823 311 G N 1.327 110.089 108.800 -0.063 0.000 2.176 311 G HA2 -0.165 3.795 3.960 0.000 0.000 0.252 311 G HA3 -0.165 3.795 3.960 0.000 0.000 0.252 311 G C 0.166 175.040 174.900 -0.042 0.000 1.024 311 G CA 0.291 45.358 45.100 -0.055 0.000 0.755 311 G HN 0.816 nan 8.290 nan 0.000 0.507 312 S N -1.187 114.487 115.700 -0.043 0.000 2.677 312 S HA 0.898 5.368 4.470 0.000 0.000 0.304 312 S C -0.154 174.417 174.600 -0.049 0.000 1.108 312 S CA 0.343 58.520 58.200 -0.038 0.000 0.944 312 S CB 2.472 65.652 63.200 -0.035 0.000 1.127 312 S HN 1.495 nan 8.310 nan 0.000 0.511 313 T N -1.300 113.228 114.554 -0.043 0.000 2.855 313 T HA 0.805 5.155 4.350 0.000 0.000 0.281 313 T C 0.191 174.866 174.700 -0.042 0.000 1.007 313 T CA -0.578 61.491 62.100 -0.053 0.000 1.009 313 T CB 0.001 68.847 68.868 -0.036 0.000 0.983 313 T HN 1.689 nan 8.240 nan 0.000 0.455 314 C N 0.101 119.372 119.300 -0.048 0.000 3.314 314 C HA 0.865 5.326 4.460 0.000 0.000 0.344 314 C C -1.014 173.954 174.990 -0.036 0.000 1.461 314 C CA -0.879 58.117 59.018 -0.036 0.000 1.249 314 C CB 0.742 28.461 27.740 -0.035 0.000 1.632 314 C HN 0.844 nan 8.230 nan 0.000 0.452 315 V N 1.698 121.595 119.914 -0.029 0.000 2.448 315 V HA 0.579 4.699 4.120 0.000 0.000 0.295 315 V C -0.437 175.638 176.094 -0.032 0.000 1.025 315 V CA -0.267 62.016 62.300 -0.029 0.000 0.859 315 V CB 1.500 33.312 31.823 -0.018 0.000 0.988 315 V HN 0.746 nan 8.190 nan 0.000 0.431 316 L N 4.712 125.909 121.223 -0.043 0.000 2.333 316 L HA 0.572 4.912 4.340 0.000 0.000 0.280 316 L C -0.015 176.833 176.870 -0.035 0.000 1.004 316 L CA -0.483 54.334 54.840 -0.038 0.000 0.820 316 L CB 1.835 43.867 42.059 -0.046 0.000 1.247 316 L HN 0.601 nan 8.230 nan 0.000 0.416 317 E N 5.348 125.535 120.200 -0.022 0.000 2.115 317 E HA 0.482 4.832 4.350 0.000 0.000 0.282 317 E C -1.030 175.568 176.600 -0.003 0.000 0.987 317 E CA -0.407 55.984 56.400 -0.016 0.000 0.797 317 E CB 1.850 31.540 29.700 -0.017 0.000 1.086 317 E HN 0.419 nan 8.360 nan 0.000 0.397 318 L N 1.840 123.076 121.223 0.021 0.000 2.342 318 L HA 0.463 4.803 4.340 0.000 0.000 0.271 318 L C 0.088 176.992 176.870 0.055 0.000 1.008 318 L CA -0.844 54.032 54.840 0.061 0.000 0.818 318 L CB 1.860 43.991 42.059 0.120 0.000 1.296 318 L HN 0.462 nan 8.230 nan 0.000 0.427 319 S N 0.212 115.939 115.700 0.045 0.000 2.521 319 S HA 0.930 5.400 4.470 0.000 0.000 0.295 319 S C -0.463 174.164 174.600 0.045 0.000 1.098 319 S CA -0.541 57.661 58.200 0.003 0.000 0.999 319 S CB 2.086 65.276 63.200 -0.016 0.000 1.034 319 S HN 0.843 nan 8.310 nan 0.000 0.483 320 G N 0.947 109.767 108.800 0.033 0.000 2.798 320 G HA2 0.488 4.448 3.960 0.000 0.000 0.286 320 G HA3 0.488 4.448 3.960 0.000 0.000 0.286 320 G C -0.300 174.613 174.900 0.022 0.000 1.389 320 G CA -0.934 44.204 45.100 0.064 0.000 0.894 320 G HN 0.685 nan 8.290 nan 0.000 0.488 321 N N -0.959 117.757 118.700 0.026 0.000 2.349 321 N HA 0.076 4.816 4.740 0.000 0.000 0.180 321 N C 0.135 175.659 175.510 0.024 0.000 1.024 321 N CA 0.221 53.280 53.050 0.016 0.000 0.869 321 N CB 0.171 38.667 38.487 0.015 0.000 1.022 321 N HN 0.098 nan 8.380 nan 0.000 0.433 322 K N 1.778 122.202 120.400 0.039 0.000 2.118 322 K HA 0.229 4.549 4.320 0.000 0.000 0.264 322 K C -0.531 176.113 176.600 0.072 0.000 1.000 322 K CA -0.034 56.283 56.287 0.050 0.000 0.929 322 K CB 0.860 33.392 32.500 0.052 0.000 1.021 322 K HN -0.020 nan 8.250 nan 0.000 0.463 323 K N 2.148 122.583 120.400 0.058 0.000 2.339 323 K HA 0.251 4.571 4.320 0.000 0.000 0.286 323 K C -0.341 176.314 176.600 0.092 0.000 1.050 323 K CA -0.100 56.225 56.287 0.064 0.000 0.956 323 K CB 0.394 32.908 32.500 0.023 0.000 0.990 323 K HN 0.305 nan 8.250 nan 0.000 0.475 324 L N 1.962 123.300 121.223 0.192 0.000 2.342 324 L HA 0.577 4.917 4.340 0.000 0.000 0.271 324 L C -0.232 176.782 176.870 0.241 0.000 1.008 324 L CA -1.076 53.889 54.840 0.210 0.000 0.818 324 L CB 1.949 44.182 42.059 0.290 0.000 1.296 324 L HN 0.655 nan 8.230 nan 0.000 0.427 325 A N 2.536 125.425 122.820 0.114 0.000 2.317 325 A HA 0.828 5.148 4.320 0.000 0.000 0.327 325 A C -1.286 176.353 177.584 0.091 0.000 1.178 325 A CA -0.269 51.774 52.037 0.009 0.000 0.817 325 A CB 0.836 19.801 19.000 -0.058 0.000 1.189 325 A HN 0.698 nan 8.150 nan 0.000 0.489 326 Y N -1.370 118.888 120.300 -0.069 0.000 2.741 326 Y HA 0.729 5.279 4.550 0.000 0.000 0.339 326 Y C -0.481 175.417 175.900 -0.003 0.000 1.226 326 Y CA -0.963 57.104 58.100 -0.054 0.000 1.072 326 Y CB 0.464 38.891 38.460 -0.055 0.000 1.331 326 Y HN 0.481 nan 8.280 nan 0.000 0.453 327 S N 0.746 116.544 115.700 0.163 0.000 2.600 327 S HA 0.355 4.825 4.470 0.000 0.000 0.300 327 S C 0.326 175.109 174.600 0.306 0.000 1.087 327 S CA -1.097 57.170 58.200 0.113 0.000 0.965 327 S CB 1.761 65.004 63.200 0.071 0.000 1.089 327 S HN 0.624 nan 8.310 nan 0.000 0.496 328 K N 1.704 122.258 120.400 0.257 0.000 2.218 328 K HA -0.143 4.177 4.320 0.000 0.000 0.205 328 K C 1.944 178.757 176.600 0.354 0.000 1.046 328 K CA 1.163 57.643 56.287 0.321 0.000 0.933 328 K CB -0.207 32.414 32.500 0.202 0.000 0.728 328 K HN 0.681 nan 8.250 nan 0.000 0.454 329 Q N 0.708 120.670 119.800 0.269 0.000 2.472 329 Q HA -0.024 4.316 4.340 0.000 0.000 0.208 329 Q C -0.551 175.678 176.000 0.382 0.000 0.958 329 Q CA 0.526 56.490 55.803 0.269 0.000 0.932 329 Q CB -0.094 28.733 28.738 0.148 0.000 1.007 329 Q HN 0.048 nan 8.270 nan 0.000 0.508 330 D N 2.631 123.241 120.400 0.350 0.000 2.343 330 D HA 0.119 4.759 4.640 0.000 0.000 0.255 330 D C -0.380 175.975 176.300 0.091 0.000 1.187 330 D CA -0.057 54.072 54.000 0.216 0.000 0.875 330 D CB 0.905 41.764 40.800 0.097 0.000 1.136 330 D HN 0.132 nan 8.370 nan 0.000 0.469 331 R N 2.717 123.187 120.500 -0.050 0.000 2.389 331 R HA 0.235 4.575 4.340 0.000 0.000 0.295 331 R C -0.709 175.395 176.300 -0.327 0.000 1.075 331 R CA -0.270 55.507 56.100 -0.538 0.000 1.005 331 R CB 0.338 30.437 30.300 -0.336 0.000 0.987 331 R HN 0.224 nan 8.270 nan 0.000 0.452 332 F N 4.244 123.928 119.950 -0.443 0.000 2.397 332 F HA 0.398 4.925 4.527 0.000 0.000 0.331 332 F C 0.136 175.888 175.800 -0.079 0.000 1.090 332 F CA -0.693 57.171 58.000 -0.227 0.000 1.065 332 F CB 1.319 40.155 39.000 -0.272 0.000 1.184 332 F HN 0.199 nan 8.300 nan 0.000 0.499 333 L N 4.082 125.445 121.223 0.233 0.000 2.362 333 L HA 0.572 4.912 4.340 0.000 0.000 0.271 333 L C -1.002 176.090 176.870 0.369 0.000 1.002 333 L CA -0.813 54.204 54.840 0.295 0.000 0.818 333 L CB 2.146 44.384 42.059 0.299 0.000 1.298 333 L HN 0.469 nan 8.230 nan 0.000 0.420 334 L N 2.403 123.811 121.223 0.309 0.000 2.346 334 L HA 0.873 5.213 4.340 0.000 0.000 0.276 334 L C -0.306 176.728 176.870 0.273 0.000 1.006 334 L CA -0.426 54.566 54.840 0.254 0.000 0.817 334 L CB 2.002 44.138 42.059 0.127 0.000 1.272 334 L HN 0.717 nan 8.230 nan 0.000 0.421 335 A N 2.158 125.133 122.820 0.258 0.000 2.527 335 A HA 0.671 4.992 4.320 0.000 0.000 0.293 335 A C -1.398 176.247 177.584 0.101 0.000 1.117 335 A CA -0.614 51.502 52.037 0.132 0.000 0.723 335 A CB 1.903 20.929 19.000 0.042 0.000 1.313 335 A HN 0.607 nan 8.150 nan 0.000 0.411 336 N N 1.412 120.128 118.700 0.028 0.000 2.569 336 N HA 0.300 5.040 4.740 0.000 0.000 0.254 336 N C 0.259 175.761 175.510 -0.014 0.000 1.004 336 N CA -0.500 52.566 53.050 0.027 0.000 0.904 336 N CB 0.762 39.265 38.487 0.027 0.000 1.165 336 N HN 0.563 nan 8.380 nan 0.000 0.513 337 L N 1.127 122.337 121.223 -0.022 0.000 2.450 337 L HA -0.056 4.284 4.340 0.000 0.000 0.224 337 L C 0.567 177.413 176.870 -0.040 0.000 1.149 337 L CA 0.805 55.608 54.840 -0.061 0.000 0.816 337 L CB -0.001 41.990 42.059 -0.113 0.000 0.932 337 L HN 0.397 nan 8.230 nan 0.000 0.449 338 D N -0.294 120.095 120.400 -0.018 0.000 2.339 338 D HA 0.174 4.814 4.640 0.000 0.000 0.217 338 D C 0.920 177.219 176.300 -0.002 0.000 1.050 338 D CA 0.337 54.331 54.000 -0.009 0.000 0.856 338 D CB 0.479 41.277 40.800 -0.002 0.000 0.922 338 D HN 0.254 nan 8.370 nan 0.000 0.518 339 L N -0.130 121.092 121.223 -0.001 0.000 2.448 339 L HA 0.198 4.538 4.340 0.000 0.000 0.258 339 L C 1.836 178.714 176.870 0.013 0.000 1.104 339 L CA -0.433 54.413 54.840 0.010 0.000 0.800 339 L CB 0.803 42.874 42.059 0.020 0.000 1.241 339 L HN -0.225 nan 8.230 nan 0.000 0.472 340 T N -1.604 112.961 114.554 0.018 0.000 2.814 340 T HA -0.091 4.259 4.350 0.000 0.000 0.254 340 T C 0.699 175.419 174.700 0.033 0.000 1.037 340 T CA 0.808 62.914 62.100 0.010 0.000 1.143 340 T CB 0.013 68.875 68.868 -0.011 0.000 0.866 340 T HN 0.332 nan 8.240 nan 0.000 0.431 341 Q N 1.467 121.299 119.800 0.053 0.000 2.360 341 Q HA 0.255 4.595 4.340 0.000 0.000 0.254 341 Q C 0.312 176.358 176.000 0.077 0.000 0.975 341 Q CA -0.110 55.753 55.803 0.100 0.000 0.912 341 Q CB 0.768 29.578 28.738 0.121 0.000 1.212 341 Q HN 0.349 nan 8.270 nan 0.000 0.452 342 R N 2.561 123.067 120.500 0.011 0.000 2.246 342 R HA 0.121 4.462 4.340 0.000 0.000 0.199 342 R C -0.061 176.088 176.300 -0.252 0.000 0.984 342 R CA 0.231 56.243 56.100 -0.147 0.000 1.015 342 R CB 0.388 30.537 30.300 -0.251 0.000 0.930 342 R HN 0.325 nan 8.270 nan 0.000 0.475 343 F N -0.010 119.998 119.950 0.097 0.000 2.438 343 F HA 0.182 4.709 4.527 0.000 0.000 0.356 343 F C 1.194 177.057 175.800 0.105 0.000 1.099 343 F CA -0.373 57.683 58.000 0.093 0.000 1.185 343 F CB 1.240 40.278 39.000 0.064 0.000 1.115 343 F HN -0.042 nan 8.300 nan 0.000 0.526 344 A N 2.733 125.694 122.820 0.234 0.000 1.993 344 A HA 0.761 5.082 4.320 0.000 0.000 0.207 344 A C 0.654 178.325 177.584 0.145 0.000 1.224 344 A CA 0.813 52.946 52.037 0.161 0.000 0.749 344 A CB 0.038 19.101 19.000 0.106 0.000 0.884 344 A HN 0.875 nan 8.150 nan 0.000 0.467 345 A N -1.866 121.058 122.820 0.174 0.000 2.515 345 A HA 0.564 4.884 4.320 0.000 0.000 0.292 345 A C -1.328 176.356 177.584 0.165 0.000 1.065 345 A CA -0.212 51.886 52.037 0.101 0.000 0.641 345 A CB -0.049 18.951 19.000 0.001 0.000 1.306 345 A HN 1.313 nan 8.150 nan 0.000 0.441 346 Y N -1.116 119.230 120.300 0.076 0.000 2.570 346 Y HA 0.933 5.483 4.550 0.000 0.000 0.345 346 Y C 0.114 176.021 175.900 0.013 0.000 1.014 346 Y CA -0.806 57.316 58.100 0.036 0.000 1.063 346 Y CB 1.337 39.814 38.460 0.029 0.000 1.272 346 Y HN 1.712 nan 8.280 nan 0.000 0.477 347 G N 0.861 109.726 108.800 0.109 0.000 2.608 347 G HA2 0.604 4.564 3.960 0.000 0.000 0.291 347 G HA3 0.604 4.564 3.960 0.000 0.000 0.291 347 G C -2.515 172.302 174.900 -0.138 0.000 1.425 347 G CA -1.068 44.047 45.100 0.024 0.000 0.787 347 G HN 0.551 nan 8.290 nan 0.000 0.484 348 F N -0.054 119.961 119.950 0.109 0.000 2.576 348 F HA 0.640 5.168 4.527 0.000 0.000 0.313 348 F C 0.696 176.485 175.800 -0.019 0.000 1.078 348 F CA -0.735 57.353 58.000 0.146 0.000 0.921 348 F CB 2.666 41.772 39.000 0.177 0.000 1.232 348 F HN 0.443 nan 8.300 nan 0.000 0.459 349 S N 2.945 118.753 115.700 0.180 0.000 2.533 349 S HA 0.163 4.634 4.470 0.000 0.000 0.282 349 S C 0.229 174.917 174.600 0.146 0.000 1.304 349 S CA -0.501 57.740 58.200 0.068 0.000 1.063 349 S CB 0.109 63.468 63.200 0.266 0.000 0.881 349 S HN 0.432 nan 8.310 nan 0.000 0.493 350 K N 0.000 120.446 120.400 0.076 0.000 2.780 350 K HA 0.000 4.320 4.320 0.000 0.000 0.191 350 K CA 0.000 56.330 56.287 0.071 0.000 0.838 350 K CB 0.000 32.521 32.500 0.035 0.000 1.064 350 K HN 0.000 nan 8.250 nan 0.000 0.543