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 2p90_1_B DATA FIRST_RESID 8 DATA SEQUENCE MYELEYPSPE VSGQTAGGPT LIVALQGYAD AGHAVESSSS HLMDALDHRL DATA SEQUENCE IASFNNDELI DYRSRRPVVV IEHNEVTSMD ELNLGLHVVR DNDNKPFLML DATA SEQUENCE SGPEPDLRWG DFSNAVVDLV EKFGVENTIC LYAAPMTVPH TRPTVVTAHG DATA SEQUENCE NSTDRLKDQV SLDTRMTVPG SASLMLEKLL KDKGKNVSGY TVHVPHYVSA DATA SEQUENCE SPYPAATLKL LQSIADSADL NLPLLALERD AEKVHRQLME QTEESSEIQR DATA SEQUENCE VVGALEQQYD SELERYRNRH P 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 8 M HA 0.000 nan 4.480 nan 0.000 0.227 8 M C 0.000 176.349 176.300 0.082 0.000 1.140 8 M CA 0.000 55.375 55.300 0.125 0.000 0.988 8 M CB 0.000 32.782 32.600 0.303 0.000 1.302 9 Y N -1.984 118.191 120.300 -0.208 0.000 2.670 9 Y HA 0.860 5.410 4.550 -0.000 0.000 0.334 9 Y C -1.137 174.632 175.900 -0.218 0.000 1.185 9 Y CA -1.416 56.442 58.100 -0.405 0.000 1.053 9 Y CB 0.823 38.646 38.460 -1.062 0.000 1.298 9 Y HN -0.068 nan 8.280 nan 0.000 0.459 10 E N 1.219 121.429 120.200 0.018 0.000 2.210 10 E HA 0.495 4.844 4.350 -0.000 0.000 0.266 10 E C -1.639 175.048 176.600 0.145 0.000 0.883 10 E CA -0.637 55.778 56.400 0.026 0.000 0.761 10 E CB 1.585 31.293 29.700 0.014 0.000 1.156 10 E HN 0.775 nan 8.360 nan 0.000 0.412 11 L N 2.967 124.287 121.223 0.161 0.000 2.380 11 L HA 0.255 4.595 4.340 -0.000 0.000 0.273 11 L C 0.555 177.503 176.870 0.129 0.000 1.138 11 L CA -0.372 54.567 54.840 0.165 0.000 0.832 11 L CB 0.755 42.931 42.059 0.196 0.000 1.124 11 L HN 0.563 nan 8.230 nan 0.000 0.454 12 E N 2.382 122.643 120.200 0.101 0.000 2.392 12 E HA 0.036 4.386 4.350 -0.000 0.000 0.264 12 E C -1.472 175.216 176.600 0.147 0.000 1.024 12 E CA 0.235 56.694 56.400 0.099 0.000 0.903 12 E CB 0.529 30.256 29.700 0.044 0.000 0.963 12 E HN 0.303 nan 8.360 nan 0.000 0.432 13 Y N 4.424 124.739 120.300 0.025 0.000 2.361 13 Y HA 0.472 5.021 4.550 -0.000 0.000 0.337 13 Y C -2.225 173.685 175.900 0.017 0.000 0.965 13 Y CA -2.368 55.745 58.100 0.022 0.000 1.091 13 Y CB 1.209 39.679 38.460 0.017 0.000 1.182 13 Y HN 0.549 nan 8.280 nan 0.000 0.450 14 P HA 0.233 nan 4.420 nan 0.000 0.278 14 P C -0.734 176.395 177.300 -0.285 0.000 1.238 14 P CA -0.494 62.133 63.100 -0.788 0.000 0.794 14 P CB 1.415 32.745 31.700 -0.617 0.000 0.955 15 S N 2.209 117.791 115.700 -0.197 0.000 2.562 15 S HA 0.294 4.764 4.470 -0.000 0.000 0.281 15 S C -2.122 172.462 174.600 -0.025 0.000 1.333 15 S CA -0.961 57.219 58.200 -0.032 0.000 1.052 15 S CB -0.601 62.625 63.200 0.044 0.000 0.884 15 S HN 0.243 nan 8.310 nan 0.000 0.506 16 P HA 0.300 nan 4.420 nan 0.000 0.275 16 P C -1.108 176.221 177.300 0.048 0.000 1.227 16 P CA -0.396 62.709 63.100 0.008 0.000 0.781 16 P CB 0.455 32.153 31.700 -0.004 0.000 0.906 17 E N 1.886 122.100 120.200 0.024 0.000 2.044 17 E HA 0.140 4.490 4.350 -0.000 0.000 0.282 17 E C -0.057 176.570 176.600 0.046 0.000 1.031 17 E CA -0.160 56.263 56.400 0.038 0.000 0.824 17 E CB -0.049 29.658 29.700 0.011 0.000 1.076 17 E HN 0.075 nan 8.360 nan 0.000 0.395 18 V N 3.886 123.853 119.914 0.089 0.000 3.620 18 V HA 0.010 4.130 4.120 -0.000 0.000 0.286 18 V C 0.648 176.782 176.094 0.067 0.000 1.288 18 V CA 0.704 63.052 62.300 0.080 0.000 1.178 18 V CB -1.280 30.629 31.823 0.145 0.000 0.986 18 V HN 0.661 nan 8.190 nan 0.000 0.431 19 S N 0.771 116.503 115.700 0.052 0.000 2.593 19 S HA 0.573 5.043 4.470 -0.000 0.000 0.269 19 S C 0.519 175.139 174.600 0.033 0.000 1.334 19 S CA 0.377 58.602 58.200 0.042 0.000 1.015 19 S CB 1.322 64.540 63.200 0.031 0.000 0.912 19 S HN 1.353 nan 8.310 nan 0.000 0.541 20 G N 1.437 110.257 108.800 0.034 0.000 2.499 20 G HA2 0.267 4.227 3.960 -0.000 0.000 0.474 20 G HA3 0.267 4.227 3.960 -0.000 0.000 0.474 20 G C -0.388 174.528 174.900 0.027 0.000 1.044 20 G CA -0.050 45.071 45.100 0.036 0.000 1.316 20 G HN 1.449 nan 8.290 nan 0.000 0.617 21 Q N 0.224 120.039 119.800 0.026 0.000 1.972 21 Q HA 0.060 4.399 4.340 -0.000 0.000 0.196 21 Q C 0.188 176.201 176.000 0.021 0.000 0.756 21 Q CA 0.622 56.438 55.803 0.021 0.000 0.932 21 Q CB -1.407 27.340 28.738 0.016 0.000 1.313 21 Q HN 1.480 nan 8.270 nan 0.000 0.366 22 T N 0.883 115.452 114.554 0.025 0.000 3.078 22 T HA -0.103 4.247 4.350 -0.000 0.000 0.442 22 T C 0.533 175.251 174.700 0.030 0.000 0.774 22 T CA 1.156 63.274 62.100 0.031 0.000 2.261 22 T CB -1.582 67.310 68.868 0.041 0.000 1.629 22 T HN 0.754 nan 8.240 nan 0.000 0.552 23 A N 1.431 124.265 122.820 0.025 0.000 2.407 23 A HA 0.712 5.031 4.320 -0.000 0.000 0.248 23 A C 1.228 178.827 177.584 0.026 0.000 1.082 23 A CA 0.462 52.513 52.037 0.023 0.000 0.785 23 A CB 0.116 19.126 19.000 0.018 0.000 1.020 23 A HN 2.273 nan 8.150 nan 0.000 0.489 24 G N 0.062 108.878 108.800 0.027 0.000 2.663 24 G HA2 0.432 4.392 3.960 -0.000 0.000 0.686 24 G HA3 0.432 4.392 3.960 -0.000 0.000 0.686 24 G C 0.160 175.083 174.900 0.039 0.000 1.288 24 G CA -0.165 44.952 45.100 0.029 0.000 0.836 24 G HN 1.930 nan 8.290 nan 0.000 0.584 25 G N 0.784 109.608 108.800 0.041 0.000 2.420 25 G HA2 0.775 4.735 3.960 -0.000 0.000 0.284 25 G HA3 0.775 4.735 3.960 -0.000 0.000 0.284 25 G C -1.460 173.477 174.900 0.061 0.000 1.177 25 G CA -0.324 44.808 45.100 0.054 0.000 0.841 25 G HN 0.704 nan 8.290 nan 0.000 0.527 26 P HA 0.182 nan 4.420 nan 0.000 0.272 26 P C 0.162 177.507 177.300 0.074 0.000 1.240 26 P CA -0.099 63.053 63.100 0.088 0.000 0.791 26 P CB 1.022 32.780 31.700 0.096 0.000 0.978 27 T N 0.241 114.844 114.554 0.082 0.000 2.907 27 T HA 0.424 4.774 4.350 -0.000 0.000 0.284 27 T C -0.440 174.306 174.700 0.077 0.000 1.004 27 T CA -0.735 61.397 62.100 0.052 0.000 1.063 27 T CB 0.313 69.189 68.868 0.013 0.000 0.992 27 T HN 0.257 nan 8.240 nan 0.000 0.483 28 L N 4.951 126.192 121.223 0.031 0.000 2.295 28 L HA 0.652 4.992 4.340 -0.000 0.000 0.285 28 L C -0.844 176.026 176.870 0.001 0.000 1.035 28 L CA -0.611 54.244 54.840 0.024 0.000 0.806 28 L CB 0.720 42.770 42.059 -0.015 0.000 1.214 28 L HN 0.705 nan 8.230 nan 0.000 0.426 29 I N 5.640 126.236 120.570 0.042 0.000 2.336 29 I HA 0.354 4.524 4.170 -0.000 0.000 0.292 29 I C -0.681 175.419 176.117 -0.027 0.000 0.991 29 I CA -0.753 60.546 61.300 -0.002 0.000 1.227 29 I CB 1.654 39.696 38.000 0.071 0.000 1.366 29 I HN 0.253 nan 8.210 nan 0.000 0.466 30 V N 6.145 126.008 119.914 -0.085 0.000 2.334 30 V HA 0.543 4.663 4.120 -0.000 0.000 0.281 30 V C 0.273 176.289 176.094 -0.130 0.000 1.016 30 V CA -0.413 61.827 62.300 -0.100 0.000 0.832 30 V CB 1.323 33.074 31.823 -0.121 0.000 0.999 30 V HN 0.837 nan 8.190 nan 0.000 0.439 31 A N 7.277 130.043 122.820 -0.090 0.000 2.664 31 A HA 0.738 5.058 4.320 -0.000 0.000 0.338 31 A C -0.638 176.895 177.584 -0.084 0.000 1.280 31 A CA -0.351 51.631 52.037 -0.091 0.000 0.809 31 A CB 0.121 19.095 19.000 -0.043 0.000 1.114 31 A HN 0.763 nan 8.150 nan 0.000 0.479 32 L N 1.717 122.870 121.223 -0.116 0.000 2.272 32 L HA 0.426 4.766 4.340 -0.000 0.000 0.289 32 L C 0.475 177.306 176.870 -0.065 0.000 1.032 32 L CA -0.374 54.407 54.840 -0.099 0.000 0.810 32 L CB 1.608 43.586 42.059 -0.135 0.000 1.205 32 L HN 0.730 nan 8.230 nan 0.000 0.422 33 Q N 1.940 121.711 119.800 -0.047 0.000 2.261 33 Q HA 0.451 4.790 4.340 -0.000 0.000 0.252 33 Q C 0.673 176.669 176.000 -0.006 0.000 0.915 33 Q CA 0.646 56.435 55.803 -0.023 0.000 0.915 33 Q CB 1.278 30.005 28.738 -0.018 0.000 1.204 33 Q HN 0.899 nan 8.270 nan 0.000 0.421 34 G N 2.545 111.358 108.800 0.020 0.000 2.318 34 G HA2 -0.257 3.702 3.960 -0.000 0.000 0.172 34 G HA3 -0.257 3.702 3.960 -0.000 0.000 0.172 34 G C -0.212 174.771 174.900 0.139 0.000 1.002 34 G CA 0.227 45.359 45.100 0.052 0.000 0.697 34 G HN 0.673 nan 8.290 nan 0.000 0.483 35 Y N 0.631 120.927 120.300 -0.006 0.000 2.808 35 Y HA 0.690 5.240 4.550 -0.000 0.000 0.244 35 Y C 1.199 177.124 175.900 0.042 0.000 1.033 35 Y CA 1.211 59.330 58.100 0.032 0.000 1.415 35 Y CB 0.370 38.855 38.460 0.041 0.000 1.420 35 Y HN 0.638 nan 8.280 nan 0.000 0.484 36 A N 1.063 123.762 122.820 -0.201 0.000 2.664 36 A HA 0.436 4.756 4.320 -0.000 0.000 0.338 36 A C -1.104 176.423 177.584 -0.095 0.000 1.280 36 A CA -0.402 51.479 52.037 -0.260 0.000 0.809 36 A CB -0.320 18.584 19.000 -0.159 0.000 1.114 36 A HN 0.475 nan 8.150 nan 0.000 0.479 37 D N 1.877 122.206 120.400 -0.118 0.000 2.593 37 D HA 0.235 4.875 4.640 -0.000 0.000 0.241 37 D C 0.736 176.953 176.300 -0.139 0.000 1.257 37 D CA 0.154 54.086 54.000 -0.114 0.000 0.828 37 D CB 0.998 41.711 40.800 -0.146 0.000 1.049 37 D HN 0.639 nan 8.370 nan 0.000 0.490 38 A N 0.280 123.043 122.820 -0.094 0.000 2.566 38 A HA 0.365 4.685 4.320 -0.000 0.000 0.245 38 A C 1.650 179.234 177.584 0.000 0.000 1.056 38 A CA 0.996 52.992 52.037 -0.068 0.000 0.757 38 A CB -0.107 18.857 19.000 -0.061 0.000 0.979 38 A HN 0.424 nan 8.150 nan 0.000 0.508 39 G N 1.989 110.822 108.800 0.055 0.000 2.175 39 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.265 39 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.265 39 G C 0.504 175.598 174.900 0.323 0.000 0.979 39 G CA 0.856 46.089 45.100 0.223 0.000 0.663 39 G HN 2.020 nan 8.290 nan 0.000 0.533 40 H N -2.885 116.201 119.070 0.026 0.000 2.936 40 H HA -0.257 4.299 4.556 -0.001 0.000 0.276 40 H C 1.906 177.245 175.328 0.018 0.000 1.216 40 H CA 0.888 56.946 56.048 0.017 0.000 1.132 40 H CB -1.648 28.123 29.762 0.015 0.000 1.303 40 H HN 1.304 nan 8.280 nan 0.000 0.370 41 A N 0.232 123.116 122.820 0.107 0.000 2.067 41 A HA 0.102 4.422 4.320 -0.000 0.000 0.217 41 A C 2.352 179.966 177.584 0.050 0.000 1.156 41 A CA 1.133 53.220 52.037 0.083 0.000 0.683 41 A CB 0.018 19.072 19.000 0.090 0.000 0.808 41 A HN 0.193 nan 8.150 nan 0.000 0.455 42 V N 1.387 121.319 119.914 0.030 0.000 2.283 42 V HA -0.192 3.927 4.120 -0.000 0.000 0.243 42 V C 2.692 178.792 176.094 0.010 0.000 1.039 42 V CA 1.994 64.296 62.300 0.003 0.000 1.016 42 V CB -0.718 31.087 31.823 -0.031 0.000 0.650 42 V HN 0.806 nan 8.190 nan 0.000 0.449 43 E N 0.311 120.524 120.200 0.022 0.000 2.106 43 E HA -0.178 4.171 4.350 -0.000 0.000 0.192 43 E C 2.170 178.796 176.600 0.043 0.000 0.984 43 E CA 1.728 58.146 56.400 0.029 0.000 0.806 43 E CB -0.610 29.115 29.700 0.041 0.000 0.750 43 E HN 0.508 nan 8.360 nan 0.000 0.458 44 S N 1.202 116.938 115.700 0.060 0.000 2.383 44 S HA -0.078 4.392 4.470 -0.000 0.000 0.227 44 S C 2.197 176.836 174.600 0.065 0.000 1.026 44 S CA 1.104 59.339 58.200 0.058 0.000 0.981 44 S CB -0.135 63.093 63.200 0.047 0.000 0.818 44 S HN 0.289 nan 8.310 nan 0.000 0.472 45 S N 1.888 117.618 115.700 0.049 0.000 2.353 45 S HA -0.139 4.331 4.470 -0.000 0.000 0.222 45 S C 2.405 177.054 174.600 0.082 0.000 1.035 45 S CA 1.586 59.823 58.200 0.061 0.000 1.025 45 S CB -0.512 62.712 63.200 0.038 0.000 0.902 45 S HN 0.780 nan 8.310 nan 0.000 0.440 46 S N 2.010 117.734 115.700 0.041 0.000 2.371 46 S HA -0.095 4.374 4.470 -0.000 0.000 0.224 46 S C 2.050 176.637 174.600 -0.022 0.000 1.029 46 S CA 1.359 59.565 58.200 0.010 0.000 0.978 46 S CB -0.735 62.456 63.200 -0.014 0.000 0.833 46 S HN 0.597 nan 8.310 nan 0.000 0.466 47 S N 1.256 116.956 115.700 0.000 0.000 2.428 47 S HA -0.186 4.284 4.470 -0.000 0.000 0.230 47 S C 1.985 176.591 174.600 0.010 0.000 1.014 47 S CA 0.900 59.089 58.200 -0.019 0.000 0.957 47 S CB -1.151 62.049 63.200 0.000 0.000 0.784 47 S HN 0.752 nan 8.310 nan 0.000 0.499 48 H N 1.669 120.724 119.070 -0.025 0.000 2.321 48 H HA 0.038 4.594 4.556 -0.000 0.000 0.300 48 H C 2.014 177.338 175.328 -0.005 0.000 1.087 48 H CA 1.822 57.862 56.048 -0.012 0.000 1.319 48 H CB -0.276 29.483 29.762 -0.004 0.000 1.379 48 H HN 0.416 nan 8.280 nan 0.000 0.501 49 L N -0.071 121.139 121.223 -0.021 0.000 2.046 49 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 49 L C 2.924 179.728 176.870 -0.109 0.000 1.077 49 L CA 1.119 55.942 54.840 -0.029 0.000 0.747 49 L CB -0.321 41.801 42.059 0.106 0.000 0.896 49 L HN 0.269 nan 8.230 nan 0.000 0.432 50 M N -0.169 119.320 119.600 -0.184 0.000 2.117 50 M HA -0.208 4.272 4.480 -0.000 0.000 0.262 50 M C 1.637 177.868 176.300 -0.114 0.000 1.065 50 M CA 1.753 56.853 55.300 -0.333 0.000 1.114 50 M CB -0.198 32.117 32.600 -0.476 0.000 1.361 50 M HN 0.102 nan 8.290 nan 0.000 0.408 51 D N -0.530 119.806 120.400 -0.106 0.000 2.183 51 D HA -0.000 4.640 4.640 -0.000 0.000 0.203 51 D C 1.764 178.016 176.300 -0.079 0.000 0.969 51 D CA 1.495 55.457 54.000 -0.064 0.000 0.842 51 D CB -0.068 40.686 40.800 -0.077 0.000 0.957 51 D HN 0.440 nan 8.370 nan 0.000 0.484 52 A N -0.457 122.267 122.820 -0.160 0.000 2.063 52 A HA 0.243 4.563 4.320 -0.000 0.000 0.211 52 A C 0.985 178.529 177.584 -0.066 0.000 1.177 52 A CA 0.195 52.132 52.037 -0.166 0.000 0.759 52 A CB 0.245 19.027 19.000 -0.364 0.000 0.857 52 A HN 0.103 nan 8.150 nan 0.000 0.468 53 L N 0.245 121.457 121.223 -0.019 0.000 2.319 53 L HA 0.372 4.711 4.340 -0.000 0.000 0.267 53 L C -1.079 175.821 176.870 0.050 0.000 1.011 53 L CA -1.187 53.668 54.840 0.024 0.000 0.818 53 L CB 1.533 43.625 42.059 0.054 0.000 1.316 53 L HN 0.063 nan 8.230 nan 0.000 0.432 54 D N 0.517 120.913 120.400 -0.006 0.000 2.424 54 D HA 0.267 4.907 4.640 -0.000 0.000 0.244 54 D C -0.668 175.600 176.300 -0.054 0.000 1.134 54 D CA 0.340 54.293 54.000 -0.079 0.000 0.881 54 D CB 0.752 41.501 40.800 -0.084 0.000 1.191 54 D HN 0.507 nan 8.370 nan 0.000 0.445 55 H N -1.216 117.793 119.070 -0.101 0.000 2.930 55 H HA 0.671 5.226 4.556 -0.000 0.000 0.371 55 H C -0.880 174.424 175.328 -0.039 0.000 1.169 55 H CA -1.136 54.843 56.048 -0.114 0.000 1.157 55 H CB 1.445 31.093 29.762 -0.190 0.000 1.789 55 H HN -0.018 nan 8.280 nan 0.000 0.547 56 R N 1.862 122.412 120.500 0.083 0.000 2.575 56 R HA 0.285 4.625 4.340 -0.000 0.000 0.293 56 R C -1.162 175.222 176.300 0.140 0.000 0.983 56 R CA -1.253 54.887 56.100 0.066 0.000 0.887 56 R CB 2.470 32.763 30.300 -0.012 0.000 1.184 56 R HN 0.701 nan 8.270 nan 0.000 0.445 57 L N 3.791 125.100 121.223 0.143 0.000 2.462 57 L HA 0.143 4.483 4.340 -0.000 0.000 0.272 57 L C 0.890 177.704 176.870 -0.094 0.000 1.166 57 L CA 0.805 55.624 54.840 -0.035 0.000 0.880 57 L CB 0.195 42.252 42.059 -0.003 0.000 1.142 57 L HN 0.727 nan 8.230 nan 0.000 0.473 58 I N 3.764 124.219 120.570 -0.192 0.000 2.947 58 I HA 0.275 4.445 4.170 -0.000 0.000 0.263 58 I C 0.634 176.691 176.117 -0.099 0.000 1.130 58 I CA 0.550 61.758 61.300 -0.152 0.000 1.448 58 I CB 0.105 37.909 38.000 -0.328 0.000 1.222 58 I HN 0.723 nan 8.210 nan 0.000 0.453 59 A N -0.163 122.560 122.820 -0.161 0.000 2.486 59 A HA 0.737 5.057 4.320 -0.000 0.000 0.300 59 A C -0.873 176.657 177.584 -0.091 0.000 1.048 59 A CA -0.284 51.681 52.037 -0.120 0.000 0.696 59 A CB 1.564 20.399 19.000 -0.274 0.000 1.278 59 A HN -0.010 nan 8.150 nan 0.000 0.405 60 S N 0.842 116.526 115.700 -0.025 0.000 2.478 60 S HA 0.652 5.122 4.470 -0.000 0.000 0.312 60 S C -0.753 173.891 174.600 0.073 0.000 1.094 60 S CA -0.226 58.015 58.200 0.067 0.000 1.081 60 S CB 0.321 63.565 63.200 0.073 0.000 1.007 60 S HN 0.451 nan 8.310 nan 0.000 0.475 61 F N 2.631 122.666 119.950 0.141 0.000 2.418 61 F HA 0.250 4.777 4.527 -0.000 0.000 0.341 61 F C 1.188 177.070 175.800 0.136 0.000 1.120 61 F CA -0.428 57.688 58.000 0.194 0.000 1.232 61 F CB 0.548 39.681 39.000 0.220 0.000 1.175 61 F HN 0.409 nan 8.300 nan 0.000 0.569 62 N N 2.542 121.412 118.700 0.284 0.000 2.402 62 N HA 0.036 4.776 4.740 -0.000 0.000 0.252 62 N C 0.546 176.169 175.510 0.187 0.000 1.118 62 N CA 0.035 53.199 53.050 0.191 0.000 0.945 62 N CB 0.119 38.687 38.487 0.134 0.000 1.147 62 N HN 0.422 nan 8.380 nan 0.000 0.495 63 N N 2.424 121.218 118.700 0.157 0.000 2.364 63 N HA -0.119 4.620 4.740 -0.000 0.000 0.183 63 N C 0.334 175.913 175.510 0.114 0.000 1.022 63 N CA 0.781 53.878 53.050 0.079 0.000 0.883 63 N CB 0.119 38.646 38.487 0.066 0.000 0.965 63 N HN 0.585 nan 8.380 nan 0.000 0.438 64 D N 0.563 121.096 120.400 0.222 0.000 2.219 64 D HA -0.087 4.553 4.640 -0.000 0.000 0.205 64 D C 1.452 177.842 176.300 0.150 0.000 0.970 64 D CA 0.760 54.906 54.000 0.243 0.000 0.851 64 D CB 0.055 40.961 40.800 0.178 0.000 0.943 64 D HN 0.281 nan 8.370 nan 0.000 0.488 65 E N -0.424 119.850 120.200 0.122 0.000 2.299 65 E HA 0.072 4.422 4.350 -0.000 0.000 0.193 65 E C 1.923 178.572 176.600 0.081 0.000 0.998 65 E CA 0.238 56.702 56.400 0.106 0.000 0.851 65 E CB 0.541 30.320 29.700 0.131 0.000 0.795 65 E HN 0.354 nan 8.360 nan 0.000 0.492 66 L N -0.369 120.881 121.223 0.044 0.000 2.685 66 L HA 0.198 4.537 4.340 -0.000 0.000 0.235 66 L C 0.338 177.149 176.870 -0.098 0.000 1.070 66 L CA 0.054 54.886 54.840 -0.014 0.000 0.888 66 L CB 0.900 42.949 42.059 -0.017 0.000 1.203 66 L HN -0.073 nan 8.230 nan 0.000 0.499 67 I N 0.271 120.735 120.570 -0.177 0.000 2.474 67 I HA 0.225 4.395 4.170 -0.000 0.000 0.294 67 I C -0.640 175.314 176.117 -0.272 0.000 1.005 67 I CA -0.418 60.689 61.300 -0.322 0.000 1.113 67 I CB 1.647 39.255 38.000 -0.654 0.000 1.289 67 I HN -0.092 nan 8.210 nan 0.000 0.436 68 D N 5.411 125.714 120.400 -0.162 0.000 2.393 68 D HA 0.097 4.736 4.640 -0.000 0.000 0.232 68 D C 0.505 176.790 176.300 -0.026 0.000 1.192 68 D CA -0.075 53.899 54.000 -0.044 0.000 0.882 68 D CB 0.495 41.280 40.800 -0.024 0.000 1.038 68 D HN 0.339 nan 8.370 nan 0.000 0.499 69 Y N 2.442 122.746 120.300 0.006 0.000 2.439 69 Y HA 0.008 4.557 4.550 -0.000 0.000 0.292 69 Y C 2.431 178.336 175.900 0.008 0.000 1.130 69 Y CA 0.501 58.606 58.100 0.009 0.000 1.254 69 Y CB 0.220 38.687 38.460 0.012 0.000 1.000 69 Y HN 0.286 nan 8.280 nan 0.000 0.554 70 R N -0.539 120.059 120.500 0.163 0.000 2.148 70 R HA -0.089 4.250 4.340 -0.000 0.000 0.223 70 R C 2.165 178.500 176.300 0.057 0.000 1.088 70 R CA 1.317 57.471 56.100 0.090 0.000 0.985 70 R CB -0.197 30.141 30.300 0.064 0.000 0.880 70 R HN 0.229 nan 8.270 nan 0.000 0.451 71 S N 0.462 116.187 115.700 0.042 0.000 2.387 71 S HA -0.022 4.448 4.470 -0.000 0.000 0.226 71 S C 1.736 176.348 174.600 0.020 0.000 1.026 71 S CA 0.796 59.009 58.200 0.021 0.000 0.972 71 S CB 0.029 63.231 63.200 0.005 0.000 0.814 71 S HN 0.242 nan 8.310 nan 0.000 0.477 72 R N 0.850 121.361 120.500 0.018 0.000 2.090 72 R HA 0.239 4.578 4.340 -0.000 0.000 0.219 72 R C 0.126 176.453 176.300 0.044 0.000 1.100 72 R CA 0.118 56.227 56.100 0.014 0.000 0.991 72 R CB -0.531 29.753 30.300 -0.027 0.000 0.893 72 R HN 0.320 nan 8.270 nan 0.000 0.443 73 R N 1.088 121.637 120.500 0.082 0.000 3.022 73 R HA -0.104 4.235 4.340 -0.000 0.000 0.248 73 R C -2.202 174.144 176.300 0.076 0.000 0.874 73 R CA -0.045 56.108 56.100 0.087 0.000 0.626 73 R CB -1.828 28.507 30.300 0.059 0.000 1.255 73 R HN 0.237 nan 8.270 nan 0.000 0.496 74 P HA -0.033 nan 4.420 nan 0.000 0.261 74 P C 0.277 177.614 177.300 0.062 0.000 1.183 74 P CA 0.016 63.164 63.100 0.081 0.000 0.761 74 P CB 0.527 32.297 31.700 0.117 0.000 0.785 75 V N 4.635 124.577 119.914 0.046 0.000 2.740 75 V HA 0.111 4.230 4.120 -0.000 0.000 0.303 75 V C 0.782 176.894 176.094 0.031 0.000 1.054 75 V CA 0.099 62.420 62.300 0.035 0.000 1.106 75 V CB 0.909 32.749 31.823 0.029 0.000 0.957 75 V HN 0.422 nan 8.190 nan 0.000 0.486 76 V N 3.428 123.356 119.914 0.024 0.000 2.680 76 V HA 0.765 4.885 4.120 -0.000 0.000 0.309 76 V C -0.488 175.611 176.094 0.009 0.000 1.052 76 V CA -0.725 61.586 62.300 0.018 0.000 0.908 76 V CB 1.791 33.623 31.823 0.016 0.000 1.001 76 V HN 0.460 nan 8.190 nan 0.000 0.431 77 V N 5.305 125.222 119.914 0.004 0.000 2.427 77 V HA 0.541 4.661 4.120 -0.000 0.000 0.286 77 V C -0.100 175.985 176.094 -0.016 0.000 1.034 77 V CA -0.323 61.972 62.300 -0.009 0.000 0.893 77 V CB 1.435 33.249 31.823 -0.014 0.000 0.982 77 V HN 0.821 nan 8.190 nan 0.000 0.452 78 I N 5.242 125.796 120.570 -0.026 0.000 2.382 78 I HA 0.496 4.666 4.170 -0.000 0.000 0.285 78 I C -0.117 175.958 176.117 -0.071 0.000 1.007 78 I CA -0.062 61.219 61.300 -0.033 0.000 1.142 78 I CB 1.263 39.253 38.000 -0.017 0.000 1.289 78 I HN 0.855 nan 8.210 nan 0.000 0.453 79 E N 5.489 125.623 120.200 -0.110 0.000 2.356 79 E HA 0.431 4.781 4.350 -0.000 0.000 0.275 79 E C -0.711 175.746 176.600 -0.239 0.000 0.904 79 E CA -0.781 55.469 56.400 -0.249 0.000 0.757 79 E CB 1.265 30.716 29.700 -0.416 0.000 1.232 79 E HN 0.575 nan 8.360 nan 0.000 0.442 80 H N 1.239 120.312 119.070 0.006 0.000 2.862 80 H HA -0.175 4.380 4.556 -0.000 0.000 0.290 80 H C -0.429 174.902 175.328 0.005 0.000 1.211 80 H CA 0.888 56.939 56.048 0.005 0.000 1.140 80 H CB -2.073 27.692 29.762 0.005 0.000 1.341 80 H HN 0.925 nan 8.280 nan 0.000 0.392 81 N N -0.595 118.145 118.700 0.068 0.000 2.776 81 N HA -0.183 4.556 4.740 -0.000 0.000 0.249 81 N C -0.336 175.199 175.510 0.041 0.000 1.111 81 N CA 1.639 54.715 53.050 0.044 0.000 0.711 81 N CB -0.282 38.232 38.487 0.045 0.000 1.065 81 N HN 0.760 nan 8.380 nan 0.000 0.556 82 E N -1.134 119.090 120.200 0.039 0.000 2.308 82 E HA 0.492 4.842 4.350 -0.000 0.000 0.275 82 E C -1.041 175.571 176.600 0.020 0.000 0.890 82 E CA -0.743 55.680 56.400 0.039 0.000 0.754 82 E CB 1.599 31.341 29.700 0.070 0.000 1.207 82 E HN -0.013 nan 8.360 nan 0.000 0.426 83 V N 4.586 124.509 119.914 0.016 0.000 2.403 83 V HA 0.089 4.209 4.120 -0.000 0.000 0.265 83 V C 1.259 177.362 176.094 0.016 0.000 1.034 83 V CA 1.100 63.406 62.300 0.011 0.000 1.036 83 V CB 0.351 32.181 31.823 0.010 0.000 1.032 83 V HN 0.970 nan 8.190 nan 0.000 0.478 84 T N 0.553 115.114 114.554 0.012 0.000 3.039 84 T HA 0.143 4.493 4.350 -0.000 0.000 0.250 84 T C 0.710 175.422 174.700 0.020 0.000 1.052 84 T CA 0.538 62.651 62.100 0.020 0.000 1.125 84 T CB 0.307 69.185 68.868 0.018 0.000 0.908 84 T HN 0.741 nan 8.240 nan 0.000 0.473 85 S N -0.068 115.640 115.700 0.015 0.000 2.596 85 S HA 0.724 5.194 4.470 -0.000 0.000 0.270 85 S C -1.216 173.396 174.600 0.022 0.000 1.155 85 S CA -1.077 57.135 58.200 0.020 0.000 0.827 85 S CB 2.080 65.292 63.200 0.021 0.000 1.130 85 S HN 0.405 nan 8.310 nan 0.000 0.467 86 M N 2.386 122.003 119.600 0.029 0.000 2.267 86 M HA 0.376 4.855 4.480 -0.000 0.000 0.289 86 M C -1.627 174.700 176.300 0.045 0.000 1.043 86 M CA -0.310 55.011 55.300 0.035 0.000 0.928 86 M CB 1.750 34.371 32.600 0.036 0.000 1.613 86 M HN 0.910 nan 8.290 nan 0.000 0.450 87 D N 3.545 123.973 120.400 0.047 0.000 2.502 87 D HA -0.061 4.579 4.640 -0.000 0.000 0.249 87 D C 0.541 176.882 176.300 0.068 0.000 1.188 87 D CA 0.955 54.986 54.000 0.051 0.000 0.890 87 D CB 0.803 41.632 40.800 0.047 0.000 1.140 87 D HN 0.743 nan 8.370 nan 0.000 0.505 88 E N 3.348 123.589 120.200 0.068 0.000 2.347 88 E HA -0.030 4.319 4.350 -0.000 0.000 0.196 88 E C 0.858 177.511 176.600 0.088 0.000 1.008 88 E CA -0.078 56.372 56.400 0.084 0.000 0.852 88 E CB -0.020 29.727 29.700 0.079 0.000 0.783 88 E HN 0.574 nan 8.360 nan 0.000 0.505 89 L N 1.734 122.998 121.223 0.067 0.000 3.678 89 L HA -0.242 4.098 4.340 -0.000 0.000 0.425 89 L C -0.022 176.879 176.870 0.052 0.000 1.240 89 L CA -0.194 54.674 54.840 0.046 0.000 0.876 89 L CB -1.759 40.316 42.059 0.027 0.000 1.766 89 L HN 0.259 nan 8.230 nan 0.000 0.917 90 N N 1.097 119.840 118.700 0.072 0.000 2.440 90 N HA 0.250 4.990 4.740 -0.000 0.000 0.265 90 N C -0.295 175.270 175.510 0.091 0.000 1.239 90 N CA -0.160 52.947 53.050 0.095 0.000 0.909 90 N CB 0.663 39.217 38.487 0.111 0.000 1.066 90 N HN 0.297 nan 8.380 nan 0.000 0.474 91 L N 4.025 125.312 121.223 0.107 0.000 2.264 91 L HA 0.673 5.013 4.340 -0.000 0.000 0.287 91 L C 0.171 177.169 176.870 0.214 0.000 1.039 91 L CA -0.145 54.751 54.840 0.094 0.000 0.829 91 L CB 0.393 42.459 42.059 0.011 0.000 1.211 91 L HN 0.606 nan 8.230 nan 0.000 0.427 92 G N 4.076 112.965 108.800 0.149 0.000 2.574 92 G HA2 0.549 4.509 3.960 -0.000 0.000 0.299 92 G HA3 0.549 4.509 3.960 -0.000 0.000 0.299 92 G C -2.029 172.842 174.900 -0.048 0.000 1.298 92 G CA -0.745 44.385 45.100 0.050 0.000 0.952 92 G HN 0.509 nan 8.290 nan 0.000 0.477 93 L N 0.769 121.900 121.223 -0.153 0.000 2.282 93 L HA 0.686 5.026 4.340 -0.000 0.000 0.288 93 L C -0.710 175.906 176.870 -0.423 0.000 1.033 93 L CA -0.745 53.976 54.840 -0.199 0.000 0.807 93 L CB 0.713 42.667 42.059 -0.175 0.000 1.209 93 L HN 0.603 nan 8.230 nan 0.000 0.423 94 H N 2.478 121.467 119.070 -0.134 0.000 2.622 94 H HA 0.576 5.131 4.556 -0.000 0.000 0.363 94 H C -0.941 174.253 175.328 -0.223 0.000 1.151 94 H CA -0.658 55.303 56.048 -0.146 0.000 1.184 94 H CB 2.135 31.825 29.762 -0.120 0.000 1.643 94 H HN 0.437 nan 8.280 nan 0.000 0.531 95 V N 3.959 123.824 119.914 -0.082 0.000 2.406 95 V HA 0.424 4.544 4.120 -0.000 0.000 0.272 95 V C -0.855 175.121 176.094 -0.196 0.000 1.043 95 V CA -0.252 61.947 62.300 -0.168 0.000 0.915 95 V CB 0.310 32.054 31.823 -0.131 0.000 0.988 95 V HN 0.536 nan 8.190 nan 0.000 0.466 96 V N 7.398 127.033 119.914 -0.465 0.000 2.628 96 V HA 0.632 4.752 4.120 -0.000 0.000 0.306 96 V C -0.072 175.725 176.094 -0.495 0.000 1.045 96 V CA -0.894 61.062 62.300 -0.574 0.000 0.905 96 V CB 2.058 33.296 31.823 -0.975 0.000 0.997 96 V HN 0.879 nan 8.190 nan 0.000 0.436 97 R N 2.234 122.628 120.500 -0.177 0.000 2.437 97 R HA 0.446 4.786 4.340 -0.000 0.000 0.310 97 R C -0.613 175.764 176.300 0.127 0.000 0.955 97 R CA -0.738 55.362 56.100 0.001 0.000 0.851 97 R CB 1.524 31.822 30.300 -0.003 0.000 1.161 97 R HN 0.949 nan 8.270 nan 0.000 0.446 98 D N 1.564 122.116 120.400 0.253 0.000 2.346 98 D HA -0.067 4.573 4.640 -0.000 0.000 0.249 98 D C 0.479 176.841 176.300 0.104 0.000 1.308 98 D CA -0.283 53.843 54.000 0.212 0.000 0.987 98 D CB 0.540 41.448 40.800 0.181 0.000 1.114 98 D HN 0.229 nan 8.370 nan 0.000 0.529 99 N N -0.401 118.344 118.700 0.075 0.000 2.272 99 N HA -0.121 4.618 4.740 -0.000 0.000 0.185 99 N C 0.260 175.792 175.510 0.037 0.000 1.014 99 N CA 0.903 53.980 53.050 0.045 0.000 0.870 99 N CB -0.195 38.313 38.487 0.035 0.000 0.975 99 N HN 0.464 nan 8.380 nan 0.000 0.433 100 D N -0.128 120.298 120.400 0.043 0.000 2.342 100 D HA 0.021 4.661 4.640 -0.000 0.000 0.221 100 D C 0.221 176.545 176.300 0.039 0.000 1.101 100 D CA -0.072 53.949 54.000 0.035 0.000 0.837 100 D CB -0.280 40.539 40.800 0.032 0.000 0.938 100 D HN 0.143 nan 8.370 nan 0.000 0.508 101 N N 1.085 119.813 118.700 0.046 0.000 2.741 101 N HA -0.221 4.519 4.740 -0.000 0.000 0.251 101 N C -0.223 175.319 175.510 0.053 0.000 1.112 101 N CA 0.512 53.586 53.050 0.040 0.000 0.750 101 N CB -0.957 37.543 38.487 0.022 0.000 1.119 101 N HN 0.169 nan 8.380 nan 0.000 0.561 102 K N 0.917 121.364 120.400 0.079 0.000 2.349 102 K HA 0.222 4.542 4.320 -0.000 0.000 0.288 102 K C -2.403 174.288 176.600 0.152 0.000 1.058 102 K CA -1.627 54.718 56.287 0.097 0.000 0.953 102 K CB 0.703 33.259 32.500 0.094 0.000 0.997 102 K HN 0.075 nan 8.250 nan 0.000 0.477 103 P HA 0.114 nan 4.420 nan 0.000 0.275 103 P C -1.099 176.329 177.300 0.214 0.000 1.227 103 P CA -0.114 63.040 63.100 0.090 0.000 0.781 103 P CB 0.326 32.049 31.700 0.039 0.000 0.906 104 F N 1.041 120.992 119.950 0.003 0.000 2.650 104 F HA 0.723 5.250 4.527 -0.000 0.000 0.320 104 F C -1.786 174.001 175.800 -0.021 0.000 1.091 104 F CA -1.639 56.357 58.000 -0.007 0.000 0.962 104 F CB 0.707 39.704 39.000 -0.006 0.000 1.363 104 F HN -0.045 nan 8.300 nan 0.000 0.482 105 L N 2.515 123.792 121.223 0.091 0.000 2.317 105 L HA 0.631 4.970 4.340 -0.000 0.000 0.281 105 L C -0.634 176.264 176.870 0.047 0.000 1.024 105 L CA -0.697 54.113 54.840 -0.051 0.000 0.810 105 L CB 1.739 43.754 42.059 -0.072 0.000 1.240 105 L HN 0.871 nan 8.230 nan 0.000 0.427 106 M N 4.151 123.738 119.600 -0.023 0.000 2.263 106 M HA 0.520 5.000 4.480 -0.000 0.000 0.295 106 M C -1.895 174.431 176.300 0.043 0.000 1.028 106 M CA -0.783 54.544 55.300 0.045 0.000 0.921 106 M CB 1.631 34.260 32.600 0.048 0.000 1.601 106 M HN 0.444 nan 8.290 nan 0.000 0.440 107 L N 5.783 127.016 121.223 0.018 0.000 2.276 107 L HA 0.739 5.079 4.340 -0.000 0.000 0.286 107 L C -1.024 175.853 176.870 0.012 0.000 1.024 107 L CA 0.323 55.170 54.840 0.011 0.000 0.826 107 L CB 1.143 43.180 42.059 -0.036 0.000 1.211 107 L HN 0.786 nan 8.230 nan 0.000 0.422 108 S N 2.842 118.571 115.700 0.048 0.000 2.588 108 S HA 1.056 5.526 4.470 -0.000 0.000 0.275 108 S C -0.269 174.346 174.600 0.025 0.000 1.130 108 S CA -0.124 58.089 58.200 0.020 0.000 0.855 108 S CB 1.813 65.023 63.200 0.017 0.000 1.116 108 S HN 1.491 nan 8.310 nan 0.000 0.472 109 G N 0.504 109.299 108.800 -0.008 0.000 2.315 109 G HA2 0.245 4.205 3.960 -0.000 0.000 0.296 109 G HA3 0.245 4.205 3.960 -0.000 0.000 0.296 109 G C -3.546 171.323 174.900 -0.052 0.000 1.289 109 G CA -0.462 44.631 45.100 -0.011 0.000 0.996 109 G HN 0.764 nan 8.290 nan 0.000 0.487 110 P HA 0.249 nan 4.420 nan 0.000 0.271 110 P C -0.163 177.043 177.300 -0.157 0.000 1.216 110 P CA 0.098 63.144 63.100 -0.090 0.000 0.771 110 P CB 1.034 32.681 31.700 -0.090 0.000 0.864 111 E N 4.937 125.055 120.200 -0.136 0.000 2.480 111 E HA 0.028 4.378 4.350 -0.000 0.000 0.258 111 E C -1.915 174.561 176.600 -0.205 0.000 0.984 111 E CA -1.514 54.766 56.400 -0.200 0.000 0.930 111 E CB -0.217 29.426 29.700 -0.096 0.000 0.936 111 E HN 0.287 nan 8.360 nan 0.000 0.466 112 P HA -0.062 nan 4.420 nan 0.000 0.266 112 P C -0.332 177.023 177.300 0.092 0.000 1.195 112 P CA 0.138 63.099 63.100 -0.231 0.000 0.768 112 P CB 0.575 32.002 31.700 -0.455 0.000 0.838 113 D N 1.605 122.007 120.400 0.003 0.000 2.194 113 D HA 0.001 4.641 4.640 -0.000 0.000 0.204 113 D C 0.699 176.931 176.300 -0.114 0.000 0.964 113 D CA 1.214 55.208 54.000 -0.010 0.000 0.846 113 D CB 0.312 41.073 40.800 -0.064 0.000 0.962 113 D HN 0.295 nan 8.370 nan 0.000 0.490 114 L N -0.627 120.557 121.223 -0.064 0.000 2.301 114 L HA 0.457 4.797 4.340 -0.000 0.000 0.264 114 L C 0.403 177.292 176.870 0.032 0.000 1.016 114 L CA -0.987 53.799 54.840 -0.089 0.000 0.821 114 L CB 1.950 43.984 42.059 -0.043 0.000 1.346 114 L HN -0.194 nan 8.230 nan 0.000 0.429 115 R N 0.099 120.611 120.500 0.020 0.000 3.422 115 R HA -0.201 4.139 4.340 -0.000 0.000 0.267 115 R C 0.237 176.735 176.300 0.330 0.000 1.074 115 R CA 0.346 56.531 56.100 0.141 0.000 0.718 115 R CB -1.304 29.091 30.300 0.160 0.000 1.157 115 R HN 0.707 nan 8.270 nan 0.000 0.440 116 W N -0.010 121.332 121.300 0.071 0.000 2.342 116 W HA -0.093 4.566 4.660 -0.001 0.000 0.297 116 W C 2.366 178.980 176.519 0.158 0.000 1.213 116 W CA 1.578 58.997 57.345 0.123 0.000 1.251 116 W CB -0.996 28.496 29.460 0.054 0.000 1.136 116 W HN 0.478 nan 8.180 nan 0.000 0.526 117 G N 0.314 109.306 108.800 0.320 0.000 2.480 117 G HA2 -0.267 3.692 3.960 -0.000 0.000 0.216 117 G HA3 -0.267 3.692 3.960 -0.000 0.000 0.216 117 G C 1.253 176.267 174.900 0.191 0.000 1.200 117 G CA 1.480 46.704 45.100 0.207 0.000 0.782 117 G HN 0.136 nan 8.290 nan 0.000 0.554 118 D N -0.016 120.505 120.400 0.203 0.000 2.149 118 D HA -0.104 4.536 4.640 -0.000 0.000 0.198 118 D C 1.981 178.440 176.300 0.265 0.000 0.990 118 D CA 0.605 54.725 54.000 0.201 0.000 0.839 118 D CB -0.345 40.568 40.800 0.188 0.000 0.948 118 D HN 0.303 nan 8.370 nan 0.000 0.460 119 F N 2.012 122.069 119.950 0.178 0.000 2.084 119 F HA -0.213 4.314 4.527 -0.000 0.000 0.296 119 F C 2.532 178.400 175.800 0.114 0.000 1.111 119 F CA 1.910 60.013 58.000 0.171 0.000 1.224 119 F CB -0.455 38.604 39.000 0.099 0.000 0.991 119 F HN -0.031 nan 8.300 nan 0.000 0.471 120 S N 0.230 115.917 115.700 -0.022 0.000 2.383 120 S HA -0.198 4.272 4.470 -0.000 0.000 0.227 120 S C 1.883 176.424 174.600 -0.097 0.000 1.026 120 S CA 1.209 59.315 58.200 -0.158 0.000 0.981 120 S CB -0.942 62.254 63.200 -0.007 0.000 0.818 120 S HN 0.498 nan 8.310 nan 0.000 0.472 121 N N 2.568 121.272 118.700 0.008 0.000 2.120 121 N HA -0.013 4.727 4.740 -0.000 0.000 0.188 121 N C 2.026 177.565 175.510 0.049 0.000 1.024 121 N CA 1.495 54.565 53.050 0.033 0.000 0.852 121 N CB -0.745 37.781 38.487 0.066 0.000 1.003 121 N HN 0.644 nan 8.380 nan 0.000 0.424 122 A N 0.864 123.740 122.820 0.093 0.000 1.930 122 A HA -0.052 4.267 4.320 -0.000 0.000 0.217 122 A C 2.536 180.166 177.584 0.076 0.000 1.175 122 A CA 1.063 53.231 52.037 0.219 0.000 0.627 122 A CB -0.603 18.668 19.000 0.451 0.000 0.815 122 A HN 0.106 nan 8.150 nan 0.000 0.443 123 V N 0.179 120.023 119.914 -0.116 0.000 2.358 123 V HA -0.216 3.904 4.120 -0.000 0.000 0.246 123 V C 2.738 178.776 176.094 -0.094 0.000 1.047 123 V CA 1.883 64.073 62.300 -0.183 0.000 1.035 123 V CB -0.703 30.855 31.823 -0.442 0.000 0.658 123 V HN 0.604 nan 8.190 nan 0.000 0.452 124 V N -0.704 119.169 119.914 -0.068 0.000 2.515 124 V HA -0.216 3.904 4.120 -0.000 0.000 0.250 124 V C 2.036 178.136 176.094 0.010 0.000 1.058 124 V CA 2.360 64.645 62.300 -0.024 0.000 1.064 124 V CB -0.824 30.990 31.823 -0.016 0.000 0.675 124 V HN 0.500 nan 8.190 nan 0.000 0.461 125 D N 0.581 121.002 120.400 0.035 0.000 2.178 125 D HA -0.094 4.546 4.640 -0.000 0.000 0.201 125 D C 2.122 178.460 176.300 0.063 0.000 0.980 125 D CA 1.744 55.781 54.000 0.061 0.000 0.842 125 D CB -0.139 40.729 40.800 0.115 0.000 0.948 125 D HN 0.503 nan 8.370 nan 0.000 0.472 126 L N 0.613 121.857 121.223 0.036 0.000 2.131 126 L HA -0.083 4.256 4.340 -0.000 0.000 0.206 126 L C 2.645 179.610 176.870 0.159 0.000 1.087 126 L CA 0.493 55.379 54.840 0.077 0.000 0.767 126 L CB -0.353 41.657 42.059 -0.081 0.000 0.917 126 L HN -0.015 nan 8.230 nan 0.000 0.441 127 V N -1.634 118.321 119.914 0.068 0.000 2.407 127 V HA -0.250 3.870 4.120 -0.000 0.000 0.248 127 V C 2.070 178.212 176.094 0.080 0.000 1.055 127 V CA 1.829 64.173 62.300 0.073 0.000 1.049 127 V CB -0.310 31.526 31.823 0.021 0.000 0.662 127 V HN 0.434 nan 8.190 nan 0.000 0.455 128 E N 0.365 120.595 120.200 0.050 0.000 2.031 128 E HA -0.214 4.136 4.350 -0.000 0.000 0.193 128 E C 2.205 178.806 176.600 0.002 0.000 0.994 128 E CA 1.664 58.079 56.400 0.026 0.000 0.800 128 E CB -0.270 29.438 29.700 0.014 0.000 0.752 128 E HN 0.580 nan 8.360 nan 0.000 0.447 129 K N 0.003 120.397 120.400 -0.010 0.000 2.089 129 K HA -0.167 4.153 4.320 -0.000 0.000 0.210 129 K C 1.044 177.449 176.600 -0.324 0.000 1.048 129 K CA 1.474 57.662 56.287 -0.165 0.000 0.926 129 K CB -0.220 32.187 32.500 -0.156 0.000 0.714 129 K HN 0.097 nan 8.250 nan 0.000 0.448 130 F N -0.579 119.360 119.950 -0.018 0.000 2.664 130 F HA 0.286 4.812 4.527 -0.000 0.000 0.303 130 F C 1.095 176.890 175.800 -0.007 0.000 1.092 130 F CA 0.198 58.189 58.000 -0.015 0.000 1.305 130 F CB 0.567 39.552 39.000 -0.025 0.000 1.054 130 F HN 0.184 nan 8.300 nan 0.000 0.565 131 G N 1.551 110.404 108.800 0.089 0.000 2.356 131 G HA2 -0.283 3.677 3.960 -0.000 0.000 0.296 131 G HA3 -0.283 3.677 3.960 -0.000 0.000 0.296 131 G C 0.196 175.143 174.900 0.077 0.000 1.022 131 G CA 0.105 45.241 45.100 0.060 0.000 0.961 131 G HN 0.154 nan 8.290 nan 0.000 0.510 132 V N -0.020 119.949 119.914 0.092 0.000 2.763 132 V HA 0.266 4.385 4.120 -0.000 0.000 0.306 132 V C 1.452 177.572 176.094 0.043 0.000 1.059 132 V CA 1.385 63.726 62.300 0.068 0.000 1.138 132 V CB 1.420 33.276 31.823 0.056 0.000 0.940 132 V HN 0.815 nan 8.190 nan 0.000 0.489 133 E N 3.391 123.613 120.200 0.036 0.000 2.447 133 E HA 0.127 4.477 4.350 -0.000 0.000 0.204 133 E C 0.442 177.052 176.600 0.017 0.000 0.977 133 E CA 0.138 56.554 56.400 0.026 0.000 0.950 133 E CB 0.372 30.089 29.700 0.028 0.000 0.975 133 E HN 0.691 nan 8.360 nan 0.000 0.496 134 N N -0.648 118.059 118.700 0.011 0.000 2.446 134 N HA 0.204 4.944 4.740 -0.000 0.000 0.272 134 N C -1.601 173.895 175.510 -0.024 0.000 1.127 134 N CA -0.422 52.626 53.050 -0.005 0.000 0.896 134 N CB 1.817 40.301 38.487 -0.005 0.000 1.658 134 N HN -0.027 nan 8.380 nan 0.000 0.483 135 T N 2.957 117.485 114.554 -0.043 0.000 2.824 135 T HA 0.525 4.874 4.350 -0.000 0.000 0.282 135 T C -0.282 174.340 174.700 -0.131 0.000 0.993 135 T CA -0.357 61.701 62.100 -0.069 0.000 0.967 135 T CB 0.911 69.746 68.868 -0.055 0.000 0.960 135 T HN 0.306 nan 8.240 nan 0.000 0.441 136 I N 2.386 122.847 120.570 -0.181 0.000 2.410 136 I HA 0.365 4.535 4.170 -0.000 0.000 0.286 136 I C -0.312 175.646 176.117 -0.265 0.000 1.009 136 I CA -0.730 60.373 61.300 -0.328 0.000 1.111 136 I CB 1.286 38.993 38.000 -0.488 0.000 1.262 136 I HN 0.535 nan 8.210 nan 0.000 0.443 137 C N 6.911 126.070 119.300 -0.235 0.000 2.350 137 C HA 0.575 5.034 4.460 -0.000 0.000 0.348 137 C C 0.340 175.140 174.990 -0.318 0.000 1.260 137 C CA -0.606 58.267 59.018 -0.242 0.000 1.966 137 C CB 0.457 28.115 27.740 -0.137 0.000 2.380 137 C HN 0.554 nan 8.230 nan 0.000 0.535 138 L N 3.164 124.130 121.223 -0.428 0.000 2.317 138 L HA 0.605 4.945 4.340 -0.000 0.000 0.281 138 L C -0.994 175.565 176.870 -0.518 0.000 1.024 138 L CA -0.418 54.253 54.840 -0.282 0.000 0.810 138 L CB 0.771 42.754 42.059 -0.127 0.000 1.240 138 L HN 0.638 nan 8.230 nan 0.000 0.427 139 Y N 0.835 121.179 120.300 0.074 0.000 2.492 139 Y HA 0.674 5.224 4.550 -0.000 0.000 0.346 139 Y C -0.141 175.785 175.900 0.044 0.000 0.997 139 Y CA -0.902 57.240 58.100 0.071 0.000 1.025 139 Y CB 2.268 40.793 38.460 0.108 0.000 1.263 139 Y HN 0.561 nan 8.280 nan 0.000 0.454 140 A N 1.786 124.686 122.820 0.134 0.000 2.332 140 A HA 0.889 5.209 4.320 -0.000 0.000 0.300 140 A C -1.052 176.533 177.584 0.002 0.000 1.153 140 A CA -0.513 51.568 52.037 0.074 0.000 0.764 140 A CB 0.420 19.449 19.000 0.048 0.000 1.174 140 A HN 0.852 nan 8.150 nan 0.000 0.467 141 A N 4.099 126.905 122.820 -0.025 0.000 2.337 141 A HA 0.904 5.224 4.320 -0.000 0.000 0.329 141 A C -2.874 174.648 177.584 -0.104 0.000 1.146 141 A CA -1.953 50.021 52.037 -0.104 0.000 0.800 141 A CB 0.794 19.690 19.000 -0.173 0.000 1.220 141 A HN 0.542 nan 8.150 nan 0.000 0.472 142 P HA 0.352 nan 4.420 nan 0.000 0.276 142 P C -0.845 176.425 177.300 -0.051 0.000 1.235 142 P CA 0.151 63.219 63.100 -0.054 0.000 0.772 142 P CB 0.853 32.541 31.700 -0.020 0.000 0.871 143 M N 1.616 121.212 119.600 -0.007 0.000 2.691 143 M HA 0.285 4.765 4.480 -0.000 0.000 0.293 143 M C 0.325 176.705 176.300 0.134 0.000 1.259 143 M CA -0.717 54.588 55.300 0.008 0.000 0.827 143 M CB 1.535 34.120 32.600 -0.024 0.000 1.753 143 M HN 0.212 nan 8.290 nan 0.000 0.465 144 T N 0.196 114.808 114.554 0.097 0.000 3.945 144 T HA 0.528 4.878 4.350 -0.000 0.000 0.306 144 T C -0.079 174.748 174.700 0.211 0.000 1.475 144 T CA -0.540 61.652 62.100 0.153 0.000 1.177 144 T CB -1.493 67.393 68.868 0.030 0.000 1.272 144 T HN 0.559 nan 8.240 nan 0.000 0.930 145 V N -0.862 119.205 119.914 0.256 0.000 3.007 145 V HA 0.908 5.028 4.120 -0.000 0.000 0.311 145 V C -3.113 173.109 176.094 0.212 0.000 1.120 145 V CA -3.018 59.438 62.300 0.260 0.000 0.980 145 V CB 2.490 34.484 31.823 0.284 0.000 1.033 145 V HN 0.289 nan 8.190 nan 0.000 0.429 146 P HA 0.370 nan 4.420 nan 0.000 0.287 146 P C 0.452 177.779 177.300 0.046 0.000 1.270 146 P CA -0.196 62.978 63.100 0.123 0.000 0.844 146 P CB 0.685 32.375 31.700 -0.017 0.000 1.068 147 H N 0.274 119.423 119.070 0.133 0.000 2.545 147 H HA -0.039 4.517 4.556 -0.001 0.000 0.282 147 H C 0.480 175.945 175.328 0.229 0.000 1.020 147 H CA 1.612 57.768 56.048 0.180 0.000 1.243 147 H CB -1.199 28.701 29.762 0.231 0.000 1.377 147 H HN 0.356 nan 8.280 nan 0.000 0.581 148 T N -1.533 112.843 114.554 -0.297 0.000 3.144 148 T HA 0.247 4.596 4.350 -0.000 0.000 0.249 148 T C 0.740 175.328 174.700 -0.186 0.000 1.089 148 T CA -0.480 61.504 62.100 -0.193 0.000 0.989 148 T CB 0.313 69.008 68.868 -0.288 0.000 0.992 148 T HN 0.059 nan 8.240 nan 0.000 0.540 149 R N 1.429 121.771 120.500 -0.263 0.000 2.807 149 R HA 0.544 4.883 4.340 -0.000 0.000 0.276 149 R C -3.049 173.090 176.300 -0.269 0.000 0.979 149 R CA -2.492 53.334 56.100 -0.457 0.000 0.928 149 R CB 0.689 30.261 30.300 -1.213 0.000 1.191 149 R HN 0.083 nan 8.270 nan 0.000 0.471 150 P HA 0.013 nan 4.420 nan 0.000 0.266 150 P C -0.440 176.894 177.300 0.056 0.000 1.193 150 P CA 0.271 63.355 63.100 -0.026 0.000 0.770 150 P CB 0.303 32.015 31.700 0.020 0.000 0.836 151 T N 2.130 116.722 114.554 0.063 0.000 2.779 151 T HA 0.203 4.553 4.350 -0.000 0.000 0.296 151 T C 0.355 175.077 174.700 0.038 0.000 0.938 151 T CA -0.209 61.950 62.100 0.098 0.000 1.119 151 T CB 0.060 69.002 68.868 0.124 0.000 0.891 151 T HN 0.038 nan 8.240 nan 0.000 0.526 152 V N 4.573 124.491 119.914 0.007 0.000 2.644 152 V HA 0.425 4.545 4.120 -0.000 0.000 0.295 152 V C 0.149 176.113 176.094 -0.217 0.000 1.053 152 V CA -0.552 61.645 62.300 -0.172 0.000 0.987 152 V CB 1.863 33.483 31.823 -0.339 0.000 1.006 152 V HN 0.611 nan 8.190 nan 0.000 0.472 153 V N 3.434 123.205 119.914 -0.238 0.000 2.487 153 V HA 0.536 4.655 4.120 -0.000 0.000 0.298 153 V C 0.130 176.087 176.094 -0.227 0.000 1.028 153 V CA -0.438 61.761 62.300 -0.167 0.000 0.860 153 V CB 2.332 34.065 31.823 -0.151 0.000 0.991 153 V HN 1.066 nan 8.190 nan 0.000 0.427 154 T N 2.083 116.580 114.554 -0.094 0.000 2.945 154 T HA 0.919 5.268 4.350 -0.000 0.000 0.286 154 T C -0.286 174.417 174.700 0.005 0.000 1.025 154 T CA -0.557 61.511 62.100 -0.052 0.000 1.039 154 T CB 2.139 71.050 68.868 0.071 0.000 1.068 154 T HN 1.044 nan 8.240 nan 0.000 0.497 155 A N 1.637 124.460 122.820 0.005 0.000 2.435 155 A HA 0.854 5.174 4.320 -0.000 0.000 0.304 155 A C -0.835 176.808 177.584 0.098 0.000 1.064 155 A CA -1.022 51.047 52.037 0.052 0.000 0.727 155 A CB 0.946 19.969 19.000 0.037 0.000 1.284 155 A HN 1.284 nan 8.150 nan 0.000 0.415 156 H N -1.057 118.094 119.070 0.135 0.000 2.928 156 H HA 0.911 5.467 4.556 -0.000 0.000 0.371 156 H C 0.103 175.485 175.328 0.090 0.000 1.186 156 H CA -0.542 55.555 56.048 0.082 0.000 1.134 156 H CB 1.258 31.041 29.762 0.035 0.000 1.824 156 H HN 2.031 nan 8.280 nan 0.000 0.554 157 G N 0.984 109.929 108.800 0.242 0.000 2.298 157 G HA2 -0.026 3.934 3.960 -0.000 0.000 0.309 157 G HA3 -0.026 3.934 3.960 -0.000 0.000 0.309 157 G C -0.747 174.215 174.900 0.103 0.000 1.279 157 G CA -0.218 44.976 45.100 0.157 0.000 1.042 157 G HN 1.193 nan 8.290 nan 0.000 0.480 158 N N -1.413 117.332 118.700 0.075 0.000 2.170 158 N HA 0.253 4.993 4.740 -0.000 0.000 0.222 158 N C 0.839 176.380 175.510 0.052 0.000 1.218 158 N CA 1.048 54.133 53.050 0.058 0.000 0.889 158 N CB 0.679 39.194 38.487 0.046 0.000 1.083 158 N HN 1.216 nan 8.380 nan 0.000 0.520 159 S N -2.753 112.982 115.700 0.058 0.000 2.941 159 S HA 0.108 4.578 4.470 -0.000 0.000 0.251 159 S C 0.987 175.641 174.600 0.091 0.000 1.029 159 S CA -0.147 58.088 58.200 0.058 0.000 1.062 159 S CB -0.104 63.119 63.200 0.039 0.000 0.977 159 S HN 0.126 nan 8.310 nan 0.000 0.552 160 T N 2.602 117.217 114.554 0.101 0.000 2.915 160 T HA -0.143 4.206 4.350 -0.000 0.000 0.269 160 T C 1.258 176.001 174.700 0.072 0.000 1.071 160 T CA 2.123 64.297 62.100 0.122 0.000 1.132 160 T CB -0.864 68.065 68.868 0.101 0.000 0.878 160 T HN 0.731 nan 8.240 nan 0.000 0.479 161 D N 0.954 121.387 120.400 0.056 0.000 2.190 161 D HA -0.185 4.455 4.640 -0.000 0.000 0.200 161 D C 2.013 178.330 176.300 0.029 0.000 0.992 161 D CA 0.916 54.938 54.000 0.036 0.000 0.854 161 D CB -0.363 40.458 40.800 0.035 0.000 0.936 161 D HN 0.455 nan 8.370 nan 0.000 0.462 162 R N -0.501 120.028 120.500 0.048 0.000 2.339 162 R HA 0.139 4.478 4.340 -0.000 0.000 0.199 162 R C -0.013 176.304 176.300 0.028 0.000 1.018 162 R CA -0.013 56.114 56.100 0.044 0.000 1.036 162 R CB -0.106 30.232 30.300 0.064 0.000 0.899 162 R HN 0.217 nan 8.270 nan 0.000 0.473 163 L N 1.249 122.471 121.223 -0.002 0.000 2.283 163 L HA 0.208 4.548 4.340 -0.000 0.000 0.281 163 L C 0.930 177.743 176.870 -0.095 0.000 1.033 163 L CA -0.223 54.560 54.840 -0.095 0.000 0.848 163 L CB 1.336 43.224 42.059 -0.284 0.000 1.226 163 L HN -0.274 nan 8.230 nan 0.000 0.429 164 K N 2.212 122.568 120.400 -0.073 0.000 1.985 164 K HA -0.104 4.216 4.320 -0.000 0.000 0.210 164 K C 0.082 176.639 176.600 -0.072 0.000 1.047 164 K CA 1.518 57.772 56.287 -0.054 0.000 0.932 164 K CB 0.012 32.489 32.500 -0.039 0.000 0.716 164 K HN 0.690 nan 8.250 nan 0.000 0.439 165 D N 0.669 121.009 120.400 -0.100 0.000 2.359 165 D HA 0.118 4.757 4.640 -0.000 0.000 0.230 165 D C -1.471 174.718 176.300 -0.184 0.000 1.118 165 D CA -0.169 53.760 54.000 -0.117 0.000 0.844 165 D CB 0.481 41.222 40.800 -0.099 0.000 1.059 165 D HN 0.202 nan 8.370 nan 0.000 0.493 166 Q N 4.048 123.722 119.800 -0.210 0.000 2.643 166 Q HA 0.099 4.439 4.340 -0.000 0.000 0.225 166 Q C -1.577 174.192 176.000 -0.385 0.000 0.786 166 Q CA -0.557 55.081 55.803 -0.275 0.000 0.953 166 Q CB 0.565 29.155 28.738 -0.247 0.000 1.517 166 Q HN 0.226 nan 8.270 nan 0.000 0.457 167 V N 3.599 123.169 119.914 -0.573 0.000 3.299 167 V HA 0.003 4.123 4.120 -0.000 0.000 0.369 167 V C 1.122 176.748 176.094 -0.780 0.000 1.245 167 V CA 1.267 62.912 62.300 -1.092 0.000 1.459 167 V CB -0.567 30.734 31.823 -0.869 0.000 1.203 167 V HN 0.658 nan 8.190 nan 0.000 0.451 168 S N 0.647 116.112 115.700 -0.392 0.000 3.324 168 S HA 0.218 4.688 4.470 -0.000 0.000 0.229 168 S C -0.000 174.658 174.600 0.097 0.000 1.417 168 S CA -0.476 57.667 58.200 -0.095 0.000 1.211 168 S CB -0.294 62.882 63.200 -0.039 0.000 1.157 168 S HN 0.293 nan 8.310 nan 0.000 0.491 169 L N 2.838 124.177 121.223 0.193 0.000 2.515 169 L HA 0.465 4.804 4.340 -0.000 0.000 0.281 169 L C -0.508 176.456 176.870 0.156 0.000 1.131 169 L CA 0.527 55.553 54.840 0.309 0.000 0.905 169 L CB -0.522 41.803 42.059 0.443 0.000 1.246 169 L HN 0.359 nan 8.230 nan 0.000 0.463 170 D N 1.336 121.815 120.400 0.131 0.000 2.374 170 D HA 0.795 5.434 4.640 -0.000 0.000 0.239 170 D C 0.212 176.553 176.300 0.068 0.000 0.991 170 D CA -0.065 53.988 54.000 0.089 0.000 0.960 170 D CB 1.902 42.754 40.800 0.086 0.000 1.284 170 D HN 0.581 nan 8.370 nan 0.000 0.512 171 T N -2.596 111.986 114.554 0.046 0.000 2.550 171 T HA 0.456 4.806 4.350 -0.000 0.000 0.256 171 T C -0.475 174.235 174.700 0.016 0.000 0.866 171 T CA -0.931 61.187 62.100 0.030 0.000 1.163 171 T CB 0.560 69.443 68.868 0.025 0.000 1.460 171 T HN 0.264 nan 8.240 nan 0.000 0.498 172 R N 1.345 121.850 120.500 0.008 0.000 2.221 172 R HA 0.600 4.940 4.340 -0.000 0.000 0.327 172 R C -0.340 175.955 176.300 -0.007 0.000 1.033 172 R CA -0.545 55.553 56.100 -0.002 0.000 0.887 172 R CB 0.281 30.580 30.300 -0.002 0.000 1.057 172 R HN 0.834 nan 8.270 nan 0.000 0.455 173 M N 1.713 121.302 119.600 -0.019 0.000 2.550 173 M HA 0.414 4.894 4.480 -0.000 0.000 0.292 173 M C -1.235 175.049 176.300 -0.027 0.000 1.221 173 M CA -0.806 54.481 55.300 -0.021 0.000 0.873 173 M CB 2.493 35.079 32.600 -0.023 0.000 1.727 173 M HN 0.512 nan 8.290 nan 0.000 0.459 174 T N 0.966 115.510 114.554 -0.017 0.000 2.770 174 T HA 0.673 5.023 4.350 -0.000 0.000 0.283 174 T C -0.143 174.557 174.700 0.000 0.000 0.988 174 T CA -0.626 61.469 62.100 -0.010 0.000 0.957 174 T CB 1.033 69.900 68.868 -0.001 0.000 0.930 174 T HN 0.910 nan 8.240 nan 0.000 0.443 175 V N 0.715 120.634 119.914 0.008 0.000 2.919 175 V HA 0.866 4.986 4.120 -0.000 0.000 0.316 175 V C -2.622 173.527 176.094 0.091 0.000 1.077 175 V CA -2.500 59.828 62.300 0.046 0.000 0.977 175 V CB 0.347 32.200 31.823 0.051 0.000 1.039 175 V HN 0.760 nan 8.190 nan 0.000 0.441 176 P HA 0.399 nan 4.420 nan 0.000 0.271 176 P C 0.331 177.745 177.300 0.190 0.000 1.216 176 P CA 0.399 63.610 63.100 0.184 0.000 0.776 176 P CB 0.376 32.212 31.700 0.228 0.000 0.881 177 G N 1.143 110.029 108.800 0.143 0.000 2.594 177 G HA2 0.461 4.421 3.960 -0.000 0.000 0.243 177 G HA3 0.461 4.421 3.960 -0.000 0.000 0.243 177 G C -0.301 174.561 174.900 -0.064 0.000 1.229 177 G CA -0.149 45.006 45.100 0.093 0.000 0.843 177 G HN 0.671 nan 8.290 nan 0.000 0.578 178 S N -0.803 114.618 115.700 -0.465 0.000 2.651 178 S HA 0.661 5.131 4.470 -0.000 0.000 0.279 178 S C 1.057 174.803 174.600 -1.424 0.000 1.148 178 S CA 0.178 57.768 58.200 -1.017 0.000 0.837 178 S CB 1.497 63.826 63.200 -1.451 0.000 1.138 178 S HN 1.381 nan 8.310 nan 0.000 0.478 179 A N 1.665 123.386 122.820 -1.832 0.000 1.933 179 A HA 0.013 4.333 4.320 -0.000 0.000 0.218 179 A C 2.334 179.563 177.584 -0.590 0.000 1.175 179 A CA 2.186 53.303 52.037 -1.533 0.000 0.628 179 A CB -1.599 16.618 19.000 -1.305 0.000 0.814 179 A HN 1.543 nan 8.150 nan 0.000 0.444 180 S N 0.023 115.473 115.700 -0.417 0.000 2.383 180 S HA -0.074 4.395 4.470 -0.000 0.000 0.227 180 S C 1.874 176.437 174.600 -0.062 0.000 1.026 180 S CA 1.358 59.458 58.200 -0.166 0.000 0.981 180 S CB -0.713 62.407 63.200 -0.134 0.000 0.818 180 S HN 0.425 nan 8.310 nan 0.000 0.472 181 L N 0.565 121.731 121.223 -0.094 0.000 2.046 181 L HA -0.023 4.316 4.340 -0.000 0.000 0.208 181 L C 2.930 179.764 176.870 -0.059 0.000 1.077 181 L CA 1.789 56.607 54.840 -0.037 0.000 0.747 181 L CB -0.508 41.492 42.059 -0.099 0.000 0.896 181 L HN 0.379 nan 8.230 nan 0.000 0.432 182 M N -0.311 119.215 119.600 -0.122 0.000 2.108 182 M HA -0.253 4.227 4.480 -0.000 0.000 0.261 182 M C 2.249 178.532 176.300 -0.029 0.000 1.066 182 M CA 1.834 57.108 55.300 -0.043 0.000 1.107 182 M CB -0.035 32.562 32.600 -0.005 0.000 1.356 182 M HN 0.271 nan 8.290 nan 0.000 0.406 183 L N 0.629 121.814 121.223 -0.063 0.000 2.093 183 L HA -0.140 4.200 4.340 -0.000 0.000 0.208 183 L C 1.917 178.771 176.870 -0.026 0.000 1.085 183 L CA 1.913 56.718 54.840 -0.057 0.000 0.755 183 L CB -0.737 41.263 42.059 -0.099 0.000 0.904 183 L HN 0.354 nan 8.230 nan 0.000 0.435 184 E N -0.175 120.026 120.200 0.001 0.000 2.038 184 E HA -0.302 4.047 4.350 -0.000 0.000 0.195 184 E C 2.189 178.806 176.600 0.029 0.000 1.000 184 E CA 1.658 58.080 56.400 0.037 0.000 0.803 184 E CB -0.225 29.538 29.700 0.104 0.000 0.750 184 E HN 0.467 nan 8.360 nan 0.000 0.448 185 K N 0.583 120.995 120.400 0.020 0.000 2.103 185 K HA -0.188 4.132 4.320 -0.000 0.000 0.207 185 K C 2.217 178.827 176.600 0.017 0.000 1.048 185 K CA 0.783 57.081 56.287 0.017 0.000 0.930 185 K CB -0.089 32.419 32.500 0.013 0.000 0.716 185 K HN 0.014 nan 8.250 nan 0.000 0.444 186 L N 1.111 122.341 121.223 0.012 0.000 2.156 186 L HA -0.077 4.263 4.340 -0.000 0.000 0.208 186 L C 1.803 178.677 176.870 0.008 0.000 1.095 186 L CA 1.259 56.106 54.840 0.011 0.000 0.770 186 L CB -0.143 41.921 42.059 0.008 0.000 0.914 186 L HN 0.153 nan 8.230 nan 0.000 0.439 187 L N -0.533 120.692 121.223 0.003 0.000 2.005 187 L HA -0.220 4.120 4.340 -0.000 0.000 0.207 187 L C 2.621 179.499 176.870 0.012 0.000 1.072 187 L CA 1.675 56.517 54.840 0.003 0.000 0.744 187 L CB -0.629 41.428 42.059 -0.003 0.000 0.895 187 L HN 0.276 nan 8.230 nan 0.000 0.433 188 K N 0.365 120.776 120.400 0.018 0.000 2.000 188 K HA -0.279 4.041 4.320 -0.000 0.000 0.218 188 K C 1.705 178.317 176.600 0.019 0.000 1.053 188 K CA 2.414 58.715 56.287 0.023 0.000 0.946 188 K CB -0.216 32.301 32.500 0.029 0.000 0.723 188 K HN 0.204 nan 8.250 nan 0.000 0.446 189 D N 0.384 120.794 120.400 0.018 0.000 2.228 189 D HA -0.131 4.509 4.640 -0.000 0.000 0.203 189 D C 1.299 177.608 176.300 0.015 0.000 0.988 189 D CA 1.242 55.252 54.000 0.017 0.000 0.864 189 D CB 0.002 40.812 40.800 0.017 0.000 0.928 189 D HN 0.307 nan 8.370 nan 0.000 0.469 190 K N -0.776 119.632 120.400 0.014 0.000 2.458 190 K HA 0.195 4.515 4.320 -0.000 0.000 0.194 190 K C 0.927 177.535 176.600 0.013 0.000 1.024 190 K CA 0.371 56.666 56.287 0.013 0.000 1.108 190 K CB 0.573 33.079 32.500 0.011 0.000 0.846 190 K HN 0.143 nan 8.250 nan 0.000 0.518 191 G N 1.477 110.286 108.800 0.014 0.000 2.132 191 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.234 191 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.234 191 G C -0.238 174.671 174.900 0.015 0.000 0.989 191 G CA 0.043 45.151 45.100 0.014 0.000 0.676 191 G HN 0.173 nan 8.290 nan 0.000 0.522 192 K N 0.356 120.764 120.400 0.014 0.000 2.095 192 K HA 0.541 4.861 4.320 -0.000 0.000 0.252 192 K C 0.304 176.913 176.600 0.014 0.000 0.977 192 K CA -0.805 55.489 56.287 0.013 0.000 0.900 192 K CB 0.384 32.889 32.500 0.009 0.000 1.060 192 K HN 0.110 nan 8.250 nan 0.000 0.449 193 N N 0.900 119.608 118.700 0.013 0.000 2.420 193 N HA 0.183 4.923 4.740 -0.000 0.000 0.262 193 N C -1.287 174.225 175.510 0.003 0.000 1.144 193 N CA -0.088 52.969 53.050 0.013 0.000 0.952 193 N CB 0.951 39.446 38.487 0.013 0.000 1.081 193 N HN 0.199 nan 8.380 nan 0.000 0.480 194 V N 1.259 121.178 119.914 0.008 0.000 2.891 194 V HA 0.550 4.670 4.120 -0.000 0.000 0.304 194 V C -1.055 175.040 176.094 0.001 0.000 1.171 194 V CA -0.377 61.919 62.300 -0.006 0.000 0.943 194 V CB 2.075 33.901 31.823 0.005 0.000 1.037 194 V HN 0.643 nan 8.190 nan 0.000 0.427 195 S N 3.352 119.016 115.700 -0.061 0.000 2.569 195 S HA 0.889 5.359 4.470 -0.000 0.000 0.280 195 S C -0.232 174.248 174.600 -0.201 0.000 1.111 195 S CA -0.204 57.943 58.200 -0.089 0.000 0.887 195 S CB 2.016 65.192 63.200 -0.040 0.000 1.095 195 S HN 1.345 nan 8.310 nan 0.000 0.476 196 G N 1.295 109.918 108.800 -0.294 0.000 2.557 196 G HA2 0.605 4.565 3.960 -0.000 0.000 0.310 196 G HA3 0.605 4.565 3.960 -0.000 0.000 0.310 196 G C -1.757 173.105 174.900 -0.064 0.000 1.328 196 G CA -0.327 44.646 45.100 -0.211 0.000 0.945 196 G HN 0.432 nan 8.290 nan 0.000 0.494 197 Y N 1.191 121.520 120.300 0.047 0.000 2.335 197 Y HA 0.505 5.055 4.550 -0.000 0.000 0.339 197 Y C 0.697 176.716 175.900 0.200 0.000 0.987 197 Y CA -1.532 56.601 58.100 0.054 0.000 1.140 197 Y CB 1.739 40.211 38.460 0.019 0.000 1.173 197 Y HN 0.327 nan 8.280 nan 0.000 0.486 198 T N 3.478 118.221 114.554 0.315 0.000 2.779 198 T HA 0.414 4.764 4.350 -0.000 0.000 0.280 198 T C -0.450 174.414 174.700 0.272 0.000 0.987 198 T CA -0.570 61.706 62.100 0.294 0.000 0.966 198 T CB 1.776 70.770 68.868 0.209 0.000 0.933 198 T HN 0.412 nan 8.240 nan 0.000 0.442 199 V N 4.360 124.418 119.914 0.240 0.000 2.539 199 V HA 0.362 4.481 4.120 -0.000 0.000 0.292 199 V C -0.455 175.818 176.094 0.298 0.000 1.045 199 V CA -0.622 61.813 62.300 0.225 0.000 0.945 199 V CB 0.854 32.763 31.823 0.144 0.000 0.993 199 V HN 0.904 nan 8.190 nan 0.000 0.464 200 H N 4.757 123.851 119.070 0.041 0.000 2.519 200 H HA 0.524 5.080 4.556 -0.000 0.000 0.316 200 H C -0.799 174.538 175.328 0.016 0.000 1.065 200 H CA -0.758 55.307 56.048 0.028 0.000 1.264 200 H CB 1.798 31.579 29.762 0.032 0.000 1.413 200 H HN 0.465 nan 8.280 nan 0.000 0.465 201 V N 5.662 125.603 119.914 0.044 0.000 2.495 201 V HA 0.188 4.308 4.120 -0.000 0.000 0.298 201 V C -2.198 173.772 176.094 -0.206 0.000 1.031 201 V CA -2.340 59.893 62.300 -0.112 0.000 0.871 201 V CB 1.777 33.536 31.823 -0.107 0.000 0.988 201 V HN 0.671 nan 8.190 nan 0.000 0.432 202 P HA -0.027 nan 4.420 nan 0.000 0.260 202 P C 0.817 177.831 177.300 -0.478 0.000 1.172 202 P CA 0.356 63.181 63.100 -0.459 0.000 0.760 202 P CB 0.206 31.365 31.700 -0.901 0.000 0.773 203 H N 3.408 122.355 119.070 -0.205 0.000 2.421 203 H HA -0.194 4.361 4.556 -0.001 0.000 0.298 203 H C 1.176 176.444 175.328 -0.100 0.000 1.087 203 H CA 1.793 57.778 56.048 -0.105 0.000 1.330 203 H CB -1.168 28.599 29.762 0.008 0.000 1.388 203 H HN 0.541 nan 8.280 nan 0.000 0.526 204 Y N -0.203 119.653 120.300 -0.741 0.000 2.529 204 Y HA 0.378 4.928 4.550 0.000 0.000 0.290 204 Y C 1.891 177.649 175.900 -0.237 0.000 1.177 204 Y CA 0.121 57.934 58.100 -0.478 0.000 1.305 204 Y CB -0.402 37.751 38.460 -0.511 0.000 1.047 204 Y HN 0.067 nan 8.280 nan 0.000 0.522 205 V N -0.920 118.653 119.914 -0.569 0.000 3.477 205 V HA 0.098 4.217 4.120 -0.000 0.000 0.297 205 V C 1.632 177.592 176.094 -0.223 0.000 1.433 205 V CA 0.621 62.694 62.300 -0.379 0.000 1.052 205 V CB 0.181 31.662 31.823 -0.569 0.000 0.895 205 V HN 0.430 nan 8.190 nan 0.000 0.438 206 S N 0.789 116.370 115.700 -0.199 0.000 2.423 206 S HA -0.059 4.410 4.470 -0.000 0.000 0.231 206 S C 2.070 176.660 174.600 -0.018 0.000 1.014 206 S CA 1.388 59.525 58.200 -0.105 0.000 0.965 206 S CB -0.037 63.107 63.200 -0.092 0.000 0.785 206 S HN 0.741 nan 8.310 nan 0.000 0.495 207 A N 0.508 123.331 122.820 0.005 0.000 2.119 207 A HA 0.224 4.544 4.320 -0.000 0.000 0.216 207 A C 1.096 178.808 177.584 0.212 0.000 1.152 207 A CA 0.347 52.422 52.037 0.064 0.000 0.708 207 A CB 0.050 19.075 19.000 0.041 0.000 0.805 207 A HN 0.371 nan 8.150 nan 0.000 0.460 208 S N 0.050 115.849 115.700 0.166 0.000 2.621 208 S HA 0.539 5.009 4.470 -0.000 0.000 0.302 208 S C -2.888 171.797 174.600 0.140 0.000 1.093 208 S CA -1.284 56.988 58.200 0.119 0.000 1.017 208 S CB 1.252 64.473 63.200 0.035 0.000 1.077 208 S HN -0.007 nan 8.310 nan 0.000 0.517 209 P HA 0.008 nan 4.420 nan 0.000 0.261 209 P C -1.270 176.094 177.300 0.107 0.000 1.183 209 P CA 0.414 63.484 63.100 -0.049 0.000 0.761 209 P CB -0.033 31.550 31.700 -0.196 0.000 0.785 210 Y N 6.883 127.189 120.300 0.010 0.000 2.863 210 Y HA 0.326 4.876 4.550 -0.000 0.000 0.348 210 Y C -1.820 174.074 175.900 -0.010 0.000 1.028 210 Y CA -2.715 55.379 58.100 -0.009 0.000 1.213 210 Y CB 0.849 39.300 38.460 -0.015 0.000 1.120 210 Y HN 0.401 nan 8.280 nan 0.000 0.598 211 P HA -0.212 nan 4.420 nan 0.000 0.218 211 P C 1.415 178.572 177.300 -0.238 0.000 1.146 211 P CA 1.950 64.934 63.100 -0.194 0.000 0.813 211 P CB 0.266 31.857 31.700 -0.182 0.000 0.778 212 A N -0.047 122.517 122.820 -0.425 0.000 1.978 212 A HA -0.132 4.187 4.320 -0.000 0.000 0.220 212 A C 2.281 179.812 177.584 -0.088 0.000 1.170 212 A CA 2.041 53.906 52.037 -0.287 0.000 0.636 212 A CB -1.394 17.379 19.000 -0.379 0.000 0.810 212 A HN 0.243 nan 8.150 nan 0.000 0.448 213 A N -1.155 121.675 122.820 0.015 0.000 1.898 213 A HA 0.025 4.345 4.320 -0.000 0.000 0.214 213 A C 2.280 179.890 177.584 0.044 0.000 1.183 213 A CA 1.978 54.082 52.037 0.113 0.000 0.622 213 A CB -1.128 18.010 19.000 0.231 0.000 0.824 213 A HN 0.414 nan 8.150 nan 0.000 0.444 214 T N 0.607 115.166 114.554 0.008 0.000 2.607 214 T HA -0.205 4.145 4.350 -0.000 0.000 0.267 214 T C 1.839 176.508 174.700 -0.053 0.000 1.049 214 T CA 1.682 63.769 62.100 -0.021 0.000 1.162 214 T CB -0.549 68.285 68.868 -0.057 0.000 0.863 214 T HN 0.271 nan 8.240 nan 0.000 0.424 215 L N 1.350 122.517 121.223 -0.093 0.000 1.997 215 L HA -0.156 4.184 4.340 -0.000 0.000 0.216 215 L C 2.345 179.182 176.870 -0.056 0.000 1.074 215 L CA 1.975 56.756 54.840 -0.098 0.000 0.763 215 L CB -0.687 41.303 42.059 -0.115 0.000 0.890 215 L HN 0.050 nan 8.230 nan 0.000 0.434 216 K N -0.475 119.903 120.400 -0.036 0.000 2.032 216 K HA -0.158 4.161 4.320 -0.000 0.000 0.209 216 K C 2.080 178.675 176.600 -0.007 0.000 1.048 216 K CA 1.894 58.168 56.287 -0.022 0.000 0.927 216 K CB -0.686 31.812 32.500 -0.002 0.000 0.712 216 K HN 0.413 nan 8.250 nan 0.000 0.441 217 L N 0.091 121.327 121.223 0.021 0.000 2.042 217 L HA -0.202 4.138 4.340 -0.000 0.000 0.210 217 L C 2.359 179.256 176.870 0.045 0.000 1.076 217 L CA 1.225 56.100 54.840 0.058 0.000 0.749 217 L CB -0.400 41.701 42.059 0.070 0.000 0.893 217 L HN 0.195 nan 8.230 nan 0.000 0.432 218 L N -0.422 120.807 121.223 0.010 0.000 2.056 218 L HA -0.219 4.121 4.340 -0.000 0.000 0.207 218 L C 2.854 179.714 176.870 -0.015 0.000 1.078 218 L CA 1.400 56.239 54.840 -0.001 0.000 0.749 218 L CB -0.630 41.426 42.059 -0.006 0.000 0.901 218 L HN 0.475 nan 8.230 nan 0.000 0.433 219 Q N -0.756 119.030 119.800 -0.024 0.000 2.224 219 Q HA -0.124 4.216 4.340 -0.000 0.000 0.203 219 Q C 2.007 177.987 176.000 -0.033 0.000 0.970 219 Q CA 1.682 57.465 55.803 -0.033 0.000 0.865 219 Q CB -0.304 28.410 28.738 -0.040 0.000 0.922 219 Q HN 0.336 nan 8.270 nan 0.000 0.445 220 S N 1.283 116.967 115.700 -0.026 0.000 2.383 220 S HA -0.046 4.424 4.470 -0.000 0.000 0.227 220 S C 1.908 176.555 174.600 0.078 0.000 1.026 220 S CA 1.063 59.238 58.200 -0.041 0.000 0.981 220 S CB -0.174 62.952 63.200 -0.124 0.000 0.818 220 S HN 0.322 nan 8.310 nan 0.000 0.472 221 I N 1.758 122.385 120.570 0.096 0.000 2.233 221 I HA -0.162 4.008 4.170 -0.000 0.000 0.243 221 I C 2.744 178.828 176.117 -0.055 0.000 1.093 221 I CA 1.014 62.340 61.300 0.044 0.000 1.380 221 I CB -0.531 37.447 38.000 -0.038 0.000 1.067 221 I HN 0.255 nan 8.210 nan 0.000 0.413 222 A N 0.553 123.327 122.820 -0.077 0.000 1.917 222 A HA -0.341 3.979 4.320 -0.000 0.000 0.219 222 A C 1.999 179.550 177.584 -0.055 0.000 1.182 222 A CA 2.525 54.508 52.037 -0.090 0.000 0.633 222 A CB -0.793 18.168 19.000 -0.065 0.000 0.819 222 A HN 0.513 nan 8.150 nan 0.000 0.448 223 D N 0.055 120.435 120.400 -0.033 0.000 2.084 223 D HA -0.126 4.514 4.640 -0.000 0.000 0.194 223 D C 2.108 178.403 176.300 -0.008 0.000 0.990 223 D CA 2.211 56.197 54.000 -0.024 0.000 0.826 223 D CB -0.221 40.557 40.800 -0.036 0.000 0.971 223 D HN 0.449 nan 8.370 nan 0.000 0.453 224 S N -0.951 114.762 115.700 0.022 0.000 2.528 224 S HA 0.345 4.814 4.470 -0.000 0.000 0.219 224 S C 1.613 176.228 174.600 0.025 0.000 0.985 224 S CA 0.322 58.553 58.200 0.051 0.000 0.914 224 S CB 0.546 63.838 63.200 0.154 0.000 0.776 224 S HN 0.358 nan 8.310 nan 0.000 0.526 225 A N 1.028 123.839 122.820 -0.015 0.000 2.431 225 A HA 0.435 4.755 4.320 -0.000 0.000 0.239 225 A C 0.424 177.981 177.584 -0.045 0.000 1.230 225 A CA 0.205 52.216 52.037 -0.043 0.000 0.928 225 A CB -0.131 18.805 19.000 -0.108 0.000 1.006 225 A HN 0.313 nan 8.150 nan 0.000 0.520 226 D N -0.467 119.911 120.400 -0.037 0.000 2.828 226 D HA -0.135 4.505 4.640 -0.000 0.000 0.241 226 D C -0.674 175.601 176.300 -0.041 0.000 1.142 226 D CA 0.792 54.775 54.000 -0.028 0.000 0.755 226 D CB -1.647 39.148 40.800 -0.008 0.000 1.014 226 D HN 0.428 nan 8.370 nan 0.000 0.420 227 L N 0.766 121.944 121.223 -0.075 0.000 2.354 227 L HA 0.494 4.834 4.340 -0.000 0.000 0.269 227 L C 0.604 177.442 176.870 -0.054 0.000 1.005 227 L CA -1.158 53.626 54.840 -0.093 0.000 0.819 227 L CB 1.700 43.606 42.059 -0.256 0.000 1.311 227 L HN 0.045 nan 8.230 nan 0.000 0.423 228 N N 3.197 121.888 118.700 -0.017 0.000 2.546 228 N HA 0.445 5.185 4.740 -0.000 0.000 0.238 228 N C -1.480 174.042 175.510 0.019 0.000 0.984 228 N CA -0.217 52.834 53.050 0.002 0.000 0.935 228 N CB 0.434 38.929 38.487 0.014 0.000 1.122 228 N HN 0.491 nan 8.380 nan 0.000 0.510 229 L N 4.008 125.239 121.223 0.013 0.000 2.307 229 L HA 0.568 4.908 4.340 -0.000 0.000 0.284 229 L C -1.940 174.969 176.870 0.065 0.000 1.023 229 L CA -2.031 52.836 54.840 0.044 0.000 0.810 229 L CB 1.945 44.023 42.059 0.033 0.000 1.231 229 L HN 0.366 nan 8.230 nan 0.000 0.423 230 P HA 0.153 nan 4.420 nan 0.000 0.275 230 P C 0.079 177.490 177.300 0.185 0.000 1.276 230 P CA -0.030 63.123 63.100 0.089 0.000 0.782 230 P CB 0.866 32.597 31.700 0.052 0.000 0.851 231 L N 2.477 123.769 121.223 0.116 0.000 2.766 231 L HA 0.165 4.505 4.340 -0.000 0.000 0.242 231 L C 2.007 178.890 176.870 0.023 0.000 1.136 231 L CA 0.027 54.912 54.840 0.076 0.000 0.933 231 L CB -0.068 41.995 42.059 0.007 0.000 1.241 231 L HN 0.238 nan 8.230 nan 0.000 0.522 232 L N 0.056 121.307 121.223 0.047 0.000 2.141 232 L HA -0.087 4.253 4.340 -0.000 0.000 0.209 232 L C 2.781 179.656 176.870 0.009 0.000 1.094 232 L CA 1.107 55.956 54.840 0.016 0.000 0.763 232 L CB -0.681 41.389 42.059 0.018 0.000 0.908 232 L HN 0.242 nan 8.230 nan 0.000 0.437 233 A N 0.082 122.930 122.820 0.047 0.000 2.015 233 A HA -0.075 4.245 4.320 -0.000 0.000 0.219 233 A C 2.273 179.841 177.584 -0.027 0.000 1.163 233 A CA 1.133 53.190 52.037 0.035 0.000 0.646 233 A CB -0.489 18.568 19.000 0.095 0.000 0.806 233 A HN 0.378 nan 8.150 nan 0.000 0.448 234 L N -1.130 120.035 121.223 -0.096 0.000 2.240 234 L HA -0.111 4.229 4.340 -0.000 0.000 0.211 234 L C 2.457 179.250 176.870 -0.128 0.000 1.106 234 L CA 1.021 55.758 54.840 -0.173 0.000 0.793 234 L CB -0.321 41.552 42.059 -0.311 0.000 0.927 234 L HN 0.457 nan 8.230 nan 0.000 0.446 235 E N -0.277 119.866 120.200 -0.094 0.000 2.047 235 E HA -0.214 4.136 4.350 -0.000 0.000 0.191 235 E C 2.262 178.821 176.600 -0.069 0.000 0.987 235 E CA 0.652 57.004 56.400 -0.081 0.000 0.799 235 E CB -0.018 29.647 29.700 -0.059 0.000 0.752 235 E HN 0.235 nan 8.360 nan 0.000 0.449 236 R N 1.142 121.612 120.500 -0.050 0.000 2.080 236 R HA -0.205 4.135 4.340 -0.000 0.000 0.236 236 R C 1.416 177.688 176.300 -0.047 0.000 1.137 236 R CA 2.033 58.110 56.100 -0.038 0.000 0.943 236 R CB -0.296 29.990 30.300 -0.023 0.000 0.846 236 R HN 0.124 nan 8.270 nan 0.000 0.431 237 D N 0.204 120.568 120.400 -0.059 0.000 2.158 237 D HA -0.154 4.486 4.640 -0.000 0.000 0.197 237 D C 1.704 177.947 176.300 -0.095 0.000 0.995 237 D CA 1.637 55.594 54.000 -0.071 0.000 0.846 237 D CB -0.261 40.489 40.800 -0.083 0.000 0.941 237 D HN 0.413 nan 8.370 nan 0.000 0.456 238 A N 0.739 123.486 122.820 -0.123 0.000 1.898 238 A HA -0.164 4.156 4.320 -0.000 0.000 0.216 238 A C 2.057 179.583 177.584 -0.096 0.000 1.181 238 A CA 1.321 53.257 52.037 -0.169 0.000 0.620 238 A CB -0.476 18.407 19.000 -0.195 0.000 0.819 238 A HN 0.189 nan 8.150 nan 0.000 0.442 239 E N -0.537 119.627 120.200 -0.060 0.000 2.150 239 E HA -0.202 4.148 4.350 -0.000 0.000 0.193 239 E C 1.998 178.617 176.600 0.032 0.000 0.985 239 E CA 1.426 57.823 56.400 -0.004 0.000 0.814 239 E CB -0.059 29.630 29.700 -0.018 0.000 0.752 239 E HN 0.608 nan 8.360 nan 0.000 0.466 240 K N 0.947 121.344 120.400 -0.005 0.000 2.076 240 K HA -0.086 4.234 4.320 -0.000 0.000 0.204 240 K C 2.026 178.622 176.600 -0.007 0.000 1.051 240 K CA 0.827 57.110 56.287 -0.006 0.000 0.949 240 K CB -0.211 32.277 32.500 -0.020 0.000 0.726 240 K HN 0.076 nan 8.250 nan 0.000 0.443 241 V N 0.513 120.413 119.914 -0.024 0.000 2.427 241 V HA -0.195 3.925 4.120 -0.000 0.000 0.248 241 V C 2.093 178.197 176.094 0.016 0.000 1.051 241 V CA 2.361 64.647 62.300 -0.024 0.000 1.048 241 V CB -0.583 31.206 31.823 -0.057 0.000 0.666 241 V HN 0.587 nan 8.190 nan 0.000 0.456 242 H N 0.867 119.910 119.070 -0.045 0.000 2.319 242 H HA -0.125 4.431 4.556 -0.000 0.000 0.299 242 H C 2.434 177.776 175.328 0.023 0.000 1.092 242 H CA 2.605 58.667 56.048 0.023 0.000 1.302 242 H CB -0.117 29.663 29.762 0.029 0.000 1.373 242 H HN 0.405 nan 8.280 nan 0.000 0.497 243 R N -0.137 120.371 120.500 0.013 0.000 2.096 243 R HA -0.126 4.213 4.340 -0.000 0.000 0.235 243 R C 2.450 178.708 176.300 -0.069 0.000 1.127 243 R CA 1.616 57.695 56.100 -0.034 0.000 0.968 243 R CB -0.147 30.160 30.300 0.013 0.000 0.861 243 R HN 0.569 nan 8.270 nan 0.000 0.440 244 Q N 0.116 119.880 119.800 -0.060 0.000 2.170 244 Q HA -0.127 4.213 4.340 -0.000 0.000 0.203 244 Q C 1.822 177.758 176.000 -0.107 0.000 0.976 244 Q CA 0.927 56.691 55.803 -0.065 0.000 0.858 244 Q CB 0.013 28.723 28.738 -0.047 0.000 0.907 244 Q HN 0.141 nan 8.270 nan 0.000 0.433 245 L N -0.148 120.968 121.223 -0.178 0.000 2.131 245 L HA -0.057 4.282 4.340 -0.000 0.000 0.206 245 L C 2.082 178.792 176.870 -0.267 0.000 1.087 245 L CA 1.581 56.227 54.840 -0.323 0.000 0.767 245 L CB -0.608 41.078 42.059 -0.621 0.000 0.917 245 L HN 0.300 nan 8.230 nan 0.000 0.441 246 M N -1.031 118.442 119.600 -0.212 0.000 2.086 246 M HA -0.254 4.226 4.480 -0.000 0.000 0.261 246 M C 2.182 178.451 176.300 -0.051 0.000 1.067 246 M CA 1.755 57.001 55.300 -0.091 0.000 1.116 246 M CB -0.444 32.083 32.600 -0.122 0.000 1.348 246 M HN 0.236 nan 8.290 nan 0.000 0.407 247 E N 0.242 120.405 120.200 -0.061 0.000 2.085 247 E HA -0.277 4.073 4.350 -0.000 0.000 0.194 247 E C 1.970 178.548 176.600 -0.036 0.000 0.994 247 E CA 1.551 57.927 56.400 -0.039 0.000 0.801 247 E CB 0.053 29.731 29.700 -0.037 0.000 0.743 247 E HN 0.543 nan 8.360 nan 0.000 0.453 248 Q N -0.679 119.092 119.800 -0.050 0.000 2.083 248 Q HA -0.109 4.231 4.340 -0.000 0.000 0.198 248 Q C 2.237 178.219 176.000 -0.030 0.000 0.969 248 Q CA 1.809 57.587 55.803 -0.041 0.000 0.838 248 Q CB -0.032 28.676 28.738 -0.051 0.000 0.900 248 Q HN 0.251 nan 8.270 nan 0.000 0.436 249 T N -0.317 114.226 114.554 -0.019 0.000 2.904 249 T HA -0.173 4.176 4.350 -0.000 0.000 0.267 249 T C 1.657 176.357 174.700 -0.000 0.000 1.059 249 T CA 1.379 63.483 62.100 0.007 0.000 1.137 249 T CB -0.052 68.870 68.868 0.089 0.000 0.879 249 T HN 0.170 nan 8.240 nan 0.000 0.467 250 E N 1.382 121.580 120.200 -0.003 0.000 2.085 250 E HA -0.100 4.250 4.350 -0.000 0.000 0.194 250 E C 2.363 178.957 176.600 -0.009 0.000 0.994 250 E CA 2.362 58.758 56.400 -0.005 0.000 0.801 250 E CB -0.721 28.974 29.700 -0.008 0.000 0.743 250 E HN 0.773 nan 8.360 nan 0.000 0.453 251 E N -0.205 119.987 120.200 -0.013 0.000 2.265 251 E HA -0.049 4.301 4.350 -0.000 0.000 0.196 251 E C 0.989 177.581 176.600 -0.014 0.000 0.996 251 E CA 1.200 57.592 56.400 -0.014 0.000 0.832 251 E CB -0.362 29.329 29.700 -0.015 0.000 0.756 251 E HN 0.136 nan 8.360 nan 0.000 0.491 252 S N -1.057 114.632 115.700 -0.017 0.000 2.707 252 S HA 0.369 4.839 4.470 -0.000 0.000 0.303 252 S C 1.155 175.742 174.600 -0.021 0.000 1.132 252 S CA 0.141 58.329 58.200 -0.020 0.000 1.046 252 S CB 1.442 64.626 63.200 -0.027 0.000 1.004 252 S HN 0.489 nan 8.310 nan 0.000 0.483 253 S N 3.676 119.365 115.700 -0.018 0.000 2.382 253 S HA -0.145 4.325 4.470 -0.000 0.000 0.228 253 S C 1.518 176.104 174.600 -0.023 0.000 1.027 253 S CA 1.415 59.604 58.200 -0.018 0.000 0.991 253 S CB -0.573 62.619 63.200 -0.013 0.000 0.823 253 S HN 0.837 nan 8.310 nan 0.000 0.469 254 E N 1.143 121.328 120.200 -0.026 0.000 2.058 254 E HA -0.113 4.237 4.350 -0.000 0.000 0.194 254 E C 1.934 178.505 176.600 -0.049 0.000 0.997 254 E CA 1.696 58.078 56.400 -0.031 0.000 0.801 254 E CB -0.347 29.336 29.700 -0.028 0.000 0.746 254 E HN 0.705 nan 8.360 nan 0.000 0.450 255 I N 0.436 120.971 120.570 -0.059 0.000 2.315 255 I HA -0.274 3.895 4.170 -0.000 0.000 0.248 255 I C 2.513 178.584 176.117 -0.077 0.000 1.117 255 I CA 1.119 62.364 61.300 -0.091 0.000 1.404 255 I CB -0.268 37.679 38.000 -0.087 0.000 1.071 255 I HN 0.203 nan 8.210 nan 0.000 0.419 256 Q N 0.275 120.049 119.800 -0.043 0.000 2.170 256 Q HA -0.251 4.088 4.340 -0.000 0.000 0.203 256 Q C 2.267 178.247 176.000 -0.033 0.000 0.976 256 Q CA 1.611 57.397 55.803 -0.030 0.000 0.858 256 Q CB -0.166 28.561 28.738 -0.018 0.000 0.907 256 Q HN 0.393 nan 8.270 nan 0.000 0.433 257 R N -0.181 120.299 120.500 -0.034 0.000 2.062 257 R HA -0.094 4.246 4.340 -0.000 0.000 0.229 257 R C 1.953 178.233 176.300 -0.032 0.000 1.128 257 R CA 1.148 57.232 56.100 -0.027 0.000 0.960 257 R CB -0.202 30.084 30.300 -0.023 0.000 0.855 257 R HN 0.058 nan 8.270 nan 0.000 0.432 258 V N 0.479 120.360 119.914 -0.055 0.000 2.407 258 V HA -0.196 3.924 4.120 -0.000 0.000 0.248 258 V C 2.317 178.369 176.094 -0.069 0.000 1.055 258 V CA 1.582 63.841 62.300 -0.067 0.000 1.049 258 V CB -0.063 31.689 31.823 -0.118 0.000 0.662 258 V HN 0.231 nan 8.190 nan 0.000 0.455 259 V N 0.847 120.707 119.914 -0.089 0.000 2.307 259 V HA -0.148 3.972 4.120 -0.000 0.000 0.245 259 V C 2.660 178.737 176.094 -0.028 0.000 1.045 259 V CA 2.148 64.412 62.300 -0.060 0.000 1.024 259 V CB -1.423 30.367 31.823 -0.055 0.000 0.651 259 V HN 0.594 nan 8.190 nan 0.000 0.449 260 G N -0.352 108.433 108.800 -0.026 0.000 2.422 260 G HA2 -0.208 3.752 3.960 -0.000 0.000 0.218 260 G HA3 -0.208 3.752 3.960 -0.000 0.000 0.218 260 G C 1.750 176.655 174.900 0.008 0.000 1.146 260 G CA 1.072 46.165 45.100 -0.011 0.000 0.769 260 G HN 0.607 nan 8.290 nan 0.000 0.547 261 A N 0.553 123.379 122.820 0.010 0.000 1.933 261 A HA 0.123 4.443 4.320 -0.000 0.000 0.218 261 A C 2.406 180.021 177.584 0.051 0.000 1.175 261 A CA 1.197 53.249 52.037 0.026 0.000 0.628 261 A CB -0.350 18.662 19.000 0.019 0.000 0.814 261 A HN 0.358 nan 8.150 nan 0.000 0.444 262 L N -0.789 120.472 121.223 0.063 0.000 2.141 262 L HA -0.166 4.173 4.340 -0.000 0.000 0.209 262 L C 2.481 179.423 176.870 0.120 0.000 1.094 262 L CA 1.324 56.229 54.840 0.109 0.000 0.763 262 L CB -0.538 41.610 42.059 0.148 0.000 0.908 262 L HN 0.450 nan 8.230 nan 0.000 0.437 263 E N -0.272 119.965 120.200 0.062 0.000 2.077 263 E HA -0.267 4.083 4.350 -0.000 0.000 0.193 263 E C 2.193 178.855 176.600 0.104 0.000 0.989 263 E CA 1.029 57.456 56.400 0.045 0.000 0.800 263 E CB -0.011 29.683 29.700 -0.012 0.000 0.746 263 E HN 0.475 nan 8.360 nan 0.000 0.452 264 Q N 0.680 120.527 119.800 0.079 0.000 2.016 264 Q HA -0.235 4.105 4.340 -0.000 0.000 0.200 264 Q C 2.324 178.379 176.000 0.092 0.000 0.978 264 Q CA 1.480 57.327 55.803 0.074 0.000 0.833 264 Q CB 0.015 28.781 28.738 0.047 0.000 0.895 264 Q HN 0.221 nan 8.270 nan 0.000 0.427 265 Q N -0.516 119.341 119.800 0.094 0.000 2.062 265 Q HA -0.288 4.052 4.340 -0.000 0.000 0.209 265 Q C 1.905 177.971 176.000 0.110 0.000 0.996 265 Q CA 2.136 57.993 55.803 0.091 0.000 0.859 265 Q CB -0.438 28.355 28.738 0.093 0.000 0.920 265 Q HN 0.520 nan 8.270 nan 0.000 0.415 266 Y N 1.191 121.509 120.300 0.029 0.000 2.128 266 Y HA -0.291 4.259 4.550 -0.000 0.000 0.284 266 Y C 1.859 177.769 175.900 0.017 0.000 1.154 266 Y CA 2.205 60.318 58.100 0.023 0.000 1.149 266 Y CB -0.110 38.363 38.460 0.022 0.000 0.976 266 Y HN 0.292 nan 8.280 nan 0.000 0.505 267 D N -1.006 119.556 120.400 0.268 0.000 2.117 267 D HA -0.172 4.467 4.640 -0.000 0.000 0.198 267 D C 2.382 178.723 176.300 0.069 0.000 0.982 267 D CA 1.416 55.521 54.000 0.175 0.000 0.828 267 D CB -0.512 40.374 40.800 0.145 0.000 0.967 267 D HN 0.314 nan 8.370 nan 0.000 0.464 268 S N 0.228 115.963 115.700 0.057 0.000 2.359 268 S HA -0.204 4.265 4.470 -0.000 0.000 0.224 268 S C 1.782 176.390 174.600 0.014 0.000 1.035 268 S CA 1.361 59.581 58.200 0.034 0.000 1.018 268 S CB -0.015 63.206 63.200 0.035 0.000 0.876 268 S HN 0.018 nan 8.310 nan 0.000 0.448 269 E N 0.863 121.052 120.200 -0.018 0.000 2.152 269 E HA -0.033 4.317 4.350 -0.000 0.000 0.192 269 E C 1.909 178.490 176.600 -0.031 0.000 0.983 269 E CA 0.611 56.990 56.400 -0.034 0.000 0.818 269 E CB -0.616 29.036 29.700 -0.079 0.000 0.758 269 E HN 0.460 nan 8.360 nan 0.000 0.467 270 L N 1.135 122.300 121.223 -0.096 0.000 2.046 270 L HA -0.138 4.202 4.340 -0.000 0.000 0.208 270 L C 1.874 178.780 176.870 0.060 0.000 1.077 270 L CA 1.874 56.685 54.840 -0.047 0.000 0.747 270 L CB -0.411 41.601 42.059 -0.078 0.000 0.896 270 L HN 0.109 nan 8.230 nan 0.000 0.432 271 E N -0.627 119.599 120.200 0.045 0.000 2.038 271 E HA -0.261 4.089 4.350 -0.000 0.000 0.195 271 E C 2.295 178.926 176.600 0.052 0.000 1.000 271 E CA 1.513 57.942 56.400 0.047 0.000 0.803 271 E CB -0.218 29.502 29.700 0.033 0.000 0.750 271 E HN 0.488 nan 8.360 nan 0.000 0.448 272 R N -0.214 120.318 120.500 0.053 0.000 2.105 272 R HA -0.187 4.152 4.340 -0.000 0.000 0.239 272 R C 2.315 178.658 176.300 0.071 0.000 1.135 272 R CA 1.438 57.566 56.100 0.048 0.000 0.967 272 R CB -0.416 29.911 30.300 0.046 0.000 0.861 272 R HN 0.266 nan 8.270 nan 0.000 0.442 273 Y N 2.033 122.348 120.300 0.024 0.000 2.145 273 Y HA -0.245 4.305 4.550 -0.000 0.000 0.286 273 Y C 2.388 178.378 175.900 0.151 0.000 1.145 273 Y CA 1.878 60.040 58.100 0.103 0.000 1.148 273 Y CB 0.015 38.488 38.460 0.022 0.000 0.981 273 Y HN -0.020 nan 8.280 nan 0.000 0.507 274 R N -0.406 120.170 120.500 0.128 0.000 2.115 274 R HA -0.121 4.219 4.340 -0.000 0.000 0.226 274 R C 2.042 178.326 176.300 -0.027 0.000 1.100 274 R CA 1.314 57.448 56.100 0.057 0.000 0.980 274 R CB -0.863 29.487 30.300 0.084 0.000 0.875 274 R HN 0.306 nan 8.270 nan 0.000 0.445 275 N N 1.695 120.375 118.700 -0.033 0.000 2.104 275 N HA -0.154 4.586 4.740 -0.000 0.000 0.190 275 N C 1.519 176.943 175.510 -0.143 0.000 1.024 275 N CA 1.367 54.378 53.050 -0.065 0.000 0.853 275 N CB 0.049 38.509 38.487 -0.045 0.000 1.008 275 N HN 0.302 nan 8.380 nan 0.000 0.424 276 R N -0.850 119.508 120.500 -0.237 0.000 2.275 276 R HA 0.080 4.419 4.340 -0.000 0.000 0.199 276 R C 0.097 175.940 176.300 -0.761 0.000 0.989 276 R CA 0.513 56.341 56.100 -0.454 0.000 1.016 276 R CB 0.205 30.206 30.300 -0.499 0.000 0.918 276 R HN 0.305 nan 8.270 nan 0.000 0.473 277 H N 0.242 119.129 119.070 -0.305 0.000 2.379 277 H HA 0.258 4.814 4.556 -0.000 0.000 0.229 277 H C -2.100 173.142 175.328 -0.145 0.000 1.423 277 H CA -2.103 53.779 56.048 -0.277 0.000 1.375 277 H CB 0.444 29.913 29.762 -0.489 0.000 1.592 277 H HN 0.012 nan 8.280 nan 0.000 0.507 278 P HA 0.000 nan 4.420 nan 0.000 0.216 278 P CA 0.000 63.088 63.100 -0.020 0.000 0.800 278 P CB 0.000 31.681 31.700 -0.031 0.000 0.726