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 1e96_1_A DATA FIRST_RESID 1 DATA SEQUENCE PQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG LEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVLC 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 1 P HA 0.000 nan 4.420 nan 0.000 0.216 1 P C 0.000 177.314 177.300 0.023 0.000 1.155 1 P CA 0.000 63.111 63.100 0.019 0.000 0.800 1 P CB 0.000 31.710 31.700 0.017 0.000 0.726 2 Q N 2.103 121.918 119.800 0.025 0.000 2.286 2 Q HA 0.452 4.792 4.340 0.001 0.000 0.290 2 Q C -0.209 175.812 176.000 0.035 0.000 1.049 2 Q CA 0.054 55.874 55.803 0.028 0.000 0.923 2 Q CB 0.640 29.394 28.738 0.027 0.000 1.183 2 Q HN 0.553 nan 8.270 nan 0.000 0.383 3 A N 5.410 128.252 122.820 0.037 0.000 2.354 3 A HA 0.571 4.892 4.320 0.001 0.000 0.269 3 A C -0.547 177.069 177.584 0.053 0.000 1.109 3 A CA -0.442 51.625 52.037 0.050 0.000 0.800 3 A CB 0.502 19.534 19.000 0.053 0.000 1.045 3 A HN 0.820 nan 8.150 nan 0.000 0.489 4 I N 1.235 121.846 120.570 0.069 0.000 2.582 4 I HA 0.336 4.506 4.170 0.001 0.000 0.292 4 I C -0.237 175.936 176.117 0.094 0.000 1.066 4 I CA -0.602 60.737 61.300 0.065 0.000 1.053 4 I CB 2.381 40.418 38.000 0.062 0.000 1.241 4 I HN 0.737 nan 8.210 nan 0.000 0.421 5 K N 5.552 125.985 120.400 0.056 0.000 2.293 5 K HA 0.491 4.811 4.320 0.001 0.000 0.267 5 K C -1.359 175.226 176.600 -0.025 0.000 1.010 5 K CA -0.324 56.002 56.287 0.064 0.000 0.875 5 K CB 1.372 33.841 32.500 -0.050 0.000 1.106 5 K HN 0.680 nan 8.250 nan 0.000 0.450 6 C N 5.860 125.213 119.300 0.089 0.000 2.340 6 C HA 0.666 5.127 4.460 0.001 0.000 0.323 6 C C -0.737 174.306 174.990 0.088 0.000 1.260 6 C CA -0.550 58.479 59.018 0.019 0.000 1.464 6 C CB 0.347 28.152 27.740 0.109 0.000 2.156 6 C HN 0.712 nan 8.230 nan 0.000 0.476 7 V N 7.400 127.245 119.914 -0.116 0.000 2.581 7 V HA 0.861 4.981 4.120 0.001 0.000 0.303 7 V C -0.818 175.349 176.094 0.121 0.000 1.041 7 V CA -0.223 62.116 62.300 0.064 0.000 0.907 7 V CB 1.980 33.828 31.823 0.043 0.000 0.994 7 V HN 0.725 nan 8.190 nan 0.000 0.442 8 V N 6.666 126.693 119.914 0.188 0.000 2.398 8 V HA 0.722 4.842 4.120 0.001 0.000 0.286 8 V C 0.174 176.319 176.094 0.086 0.000 1.026 8 V CA -0.002 62.373 62.300 0.124 0.000 0.868 8 V CB 1.177 33.065 31.823 0.109 0.000 0.982 8 V HN 1.141 nan 8.190 nan 0.000 0.443 9 V N 1.529 121.429 119.914 -0.024 0.000 3.074 9 V HA 1.167 5.287 4.120 0.001 0.000 0.314 9 V C 0.051 175.750 176.094 -0.658 0.000 1.117 9 V CA -0.116 62.002 62.300 -0.303 0.000 1.014 9 V CB 1.634 33.340 31.823 -0.195 0.000 1.057 9 V HN 1.537 nan 8.190 nan 0.000 0.438 10 G N 0.557 108.495 108.800 -1.437 0.000 2.353 10 G HA2 0.320 4.281 3.960 0.001 0.000 0.308 10 G HA3 0.320 4.281 3.960 0.001 0.000 0.308 10 G C -1.664 172.849 174.900 -0.646 0.000 1.418 10 G CA -0.636 43.688 45.100 -1.293 0.000 0.966 10 G HN 0.948 nan 8.290 nan 0.000 0.638 11 D N -0.153 120.315 120.400 0.113 0.000 2.443 11 D HA 0.436 5.076 4.640 0.001 0.000 0.234 11 D C 1.339 177.767 176.300 0.213 0.000 1.172 11 D CA 1.392 55.641 54.000 0.415 0.000 0.878 11 D CB 0.578 41.610 40.800 0.387 0.000 1.204 11 D HN 0.781 nan 8.370 nan 0.000 0.453 12 G N -0.076 108.882 108.800 0.263 0.000 2.380 12 G HA2 0.364 4.324 3.960 0.001 0.000 0.242 12 G HA3 0.364 4.324 3.960 0.001 0.000 0.242 12 G C 0.698 175.654 174.900 0.092 0.000 1.298 12 G CA 0.176 45.408 45.100 0.219 0.000 0.878 12 G HN 0.939 nan 8.290 nan 0.000 0.542 13 A N 0.251 123.055 122.820 -0.027 0.000 3.201 13 A HA -0.211 4.109 4.320 0.001 0.000 0.260 13 A C 1.815 179.308 177.584 -0.150 0.000 1.222 13 A CA 1.909 53.745 52.037 -0.334 0.000 1.124 13 A CB -2.206 16.519 19.000 -0.458 0.000 1.155 13 A HN 2.224 nan 8.150 nan 0.000 0.924 14 V N -3.556 116.334 119.914 -0.039 0.000 3.129 14 V HA 0.526 4.646 4.120 0.001 0.000 0.259 14 V C 1.825 177.899 176.094 -0.034 0.000 1.116 14 V CA 1.619 63.909 62.300 -0.016 0.000 1.127 14 V CB -0.056 31.783 31.823 0.026 0.000 0.742 14 V HN 2.492 nan 8.190 nan 0.000 0.474 15 G N 0.047 108.826 108.800 -0.035 0.000 2.151 15 G HA2 -0.189 3.772 3.960 0.001 0.000 0.140 15 G HA3 -0.189 3.772 3.960 0.001 0.000 0.140 15 G C 0.583 175.474 174.900 -0.015 0.000 1.020 15 G CA 0.231 45.318 45.100 -0.023 0.000 0.688 15 G HN 0.444 nan 8.290 nan 0.000 0.500 16 K N -0.168 120.228 120.400 -0.007 0.000 2.032 16 K HA -0.087 4.234 4.320 0.001 0.000 0.209 16 K C 2.505 179.117 176.600 0.020 0.000 1.048 16 K CA 1.961 58.253 56.287 0.008 0.000 0.927 16 K CB -0.254 32.252 32.500 0.011 0.000 0.712 16 K HN 0.322 nan 8.250 nan 0.000 0.441 17 T N 0.771 115.336 114.554 0.019 0.000 2.812 17 T HA -0.115 4.236 4.350 0.001 0.000 0.264 17 T C 2.147 176.794 174.700 -0.087 0.000 1.042 17 T CA 1.025 63.123 62.100 -0.005 0.000 1.140 17 T CB -0.340 68.553 68.868 0.041 0.000 0.870 17 T HN 0.290 nan 8.240 nan 0.000 0.445 18 C N 1.107 120.340 119.300 -0.112 0.000 2.413 18 C HA -0.002 4.459 4.460 0.001 0.000 0.277 18 C C 2.635 177.585 174.990 -0.067 0.000 1.265 18 C CA 0.331 59.230 59.018 -0.199 0.000 1.752 18 C CB -1.390 26.166 27.740 -0.307 0.000 1.998 18 C HN 0.526 nan 8.230 nan 0.000 0.489 19 L N 0.204 121.426 121.223 -0.001 0.000 2.017 19 L HA -0.142 4.199 4.340 0.001 0.000 0.208 19 L C 2.419 179.345 176.870 0.094 0.000 1.073 19 L CA 1.704 56.594 54.840 0.084 0.000 0.745 19 L CB -0.284 41.825 42.059 0.083 0.000 0.894 19 L HN 0.330 nan 8.230 nan 0.000 0.432 20 L N -0.746 120.459 121.223 -0.029 0.000 2.056 20 L HA -0.224 4.117 4.340 0.001 0.000 0.207 20 L C 2.465 179.119 176.870 -0.359 0.000 1.078 20 L CA 1.286 55.986 54.840 -0.234 0.000 0.749 20 L CB -0.485 41.280 42.059 -0.490 0.000 0.901 20 L HN 0.265 nan 8.230 nan 0.000 0.433 21 I N -1.009 119.362 120.570 -0.332 0.000 2.353 21 I HA -0.247 3.923 4.170 0.001 0.000 0.248 21 I C 2.810 178.853 176.117 -0.123 0.000 1.119 21 I CA 1.029 62.175 61.300 -0.256 0.000 1.417 21 I CB -0.136 37.752 38.000 -0.185 0.000 1.078 21 I HN 0.209 nan 8.210 nan 0.000 0.421 22 S N 0.137 115.811 115.700 -0.043 0.000 2.368 22 S HA -0.248 4.223 4.470 0.001 0.000 0.224 22 S C 2.145 176.771 174.600 0.043 0.000 1.029 22 S CA 1.325 59.554 58.200 0.047 0.000 0.988 22 S CB -0.344 62.944 63.200 0.148 0.000 0.838 22 S HN 0.486 nan 8.310 nan 0.000 0.462 23 Y N 2.472 122.708 120.300 -0.106 0.000 2.200 23 Y HA -0.098 4.453 4.550 0.001 0.000 0.290 23 Y C 2.662 178.436 175.900 -0.209 0.000 1.137 23 Y CA 2.224 60.223 58.100 -0.169 0.000 1.163 23 Y CB -0.953 37.283 38.460 -0.373 0.000 0.988 23 Y HN 0.465 nan 8.280 nan 0.000 0.518 24 T N -4.181 110.182 114.554 -0.319 0.000 3.043 24 T HA -0.021 4.329 4.350 0.001 0.000 0.263 24 T C 1.468 176.032 174.700 -0.227 0.000 1.094 24 T CA 1.240 63.127 62.100 -0.355 0.000 1.127 24 T CB -0.596 68.129 68.868 -0.239 0.000 0.905 24 T HN 0.478 nan 8.240 nan 0.000 0.490 25 T N -2.186 112.275 114.554 -0.155 0.000 2.969 25 T HA 0.231 4.582 4.350 0.001 0.000 0.258 25 T C 0.918 175.579 174.700 -0.064 0.000 0.962 25 T CA 0.251 62.293 62.100 -0.096 0.000 0.903 25 T CB -0.017 68.813 68.868 -0.063 0.000 1.177 25 T HN 0.223 nan 8.240 nan 0.000 0.511 26 N N 1.011 119.681 118.700 -0.051 0.000 2.955 26 N HA -0.126 4.614 4.740 0.001 0.000 0.230 26 N C 0.312 175.843 175.510 0.035 0.000 0.891 26 N CA 1.097 54.144 53.050 -0.004 0.000 1.002 26 N CB -1.675 36.803 38.487 -0.014 0.000 1.063 26 N HN 0.935 nan 8.380 nan 0.000 0.601 27 A N 0.179 123.012 122.820 0.021 0.000 2.407 27 A HA 0.514 4.835 4.320 0.001 0.000 0.248 27 A C -0.168 177.479 177.584 0.105 0.000 1.082 27 A CA -0.038 52.029 52.037 0.050 0.000 0.785 27 A CB 0.088 19.095 19.000 0.011 0.000 1.020 27 A HN 0.251 nan 8.150 nan 0.000 0.489 28 F N 3.795 123.741 119.950 -0.007 0.000 2.427 28 F HA 0.577 5.104 4.527 0.001 0.000 0.348 28 F C -2.204 173.600 175.800 0.007 0.000 1.125 28 F CA -2.418 55.581 58.000 -0.001 0.000 0.989 28 F CB 1.670 40.670 39.000 0.001 0.000 1.165 28 F HN 0.354 nan 8.300 nan 0.000 0.442 29 P HA 0.298 nan 4.420 nan 0.000 0.286 29 P C 0.505 177.557 177.300 -0.414 0.000 1.321 29 P CA -0.203 62.696 63.100 -0.336 0.000 0.790 29 P CB 1.324 32.860 31.700 -0.273 0.000 0.897 30 G N 2.472 111.246 108.800 -0.042 0.000 2.623 30 G HA2 -0.089 3.871 3.960 0.001 0.000 0.214 30 G HA3 -0.089 3.871 3.960 0.001 0.000 0.214 30 G C 0.411 175.353 174.900 0.072 0.000 1.138 30 G CA -0.036 45.135 45.100 0.119 0.000 0.794 30 G HN 0.533 nan 8.290 nan 0.000 0.535 31 E N 0.177 120.397 120.200 0.034 0.000 2.259 31 E HA 0.191 4.541 4.350 0.001 0.000 0.281 31 E C -1.126 175.533 176.600 0.097 0.000 1.037 31 E CA -0.910 55.524 56.400 0.057 0.000 0.854 31 E CB 0.391 30.105 29.700 0.023 0.000 1.051 31 E HN 0.132 nan 8.360 nan 0.000 0.409 32 Y N 6.349 126.642 120.300 -0.012 0.000 2.452 32 Y HA 0.326 4.876 4.550 0.001 0.000 0.348 32 Y C -0.946 174.950 175.900 -0.006 0.000 0.985 32 Y CA -0.888 57.205 58.100 -0.011 0.000 1.214 32 Y CB 0.136 38.603 38.460 0.011 0.000 1.136 32 Y HN 0.400 nan 8.280 nan 0.000 0.523 33 I N 9.545 129.953 120.570 -0.269 0.000 2.439 33 I HA 0.312 4.482 4.170 0.001 0.000 0.283 33 I C -2.303 173.563 176.117 -0.419 0.000 1.023 33 I CA -2.158 58.909 61.300 -0.388 0.000 1.100 33 I CB 1.687 39.583 38.000 -0.173 0.000 1.238 33 I HN 0.511 nan 8.210 nan 0.000 0.445 34 P HA 0.070 nan 4.420 nan 0.000 0.263 34 P C -0.357 176.832 177.300 -0.185 0.000 1.195 34 P CA 0.027 62.962 63.100 -0.275 0.000 0.762 34 P CB 0.270 31.864 31.700 -0.178 0.000 0.799 35 T N -0.098 114.378 114.554 -0.130 0.000 2.913 35 T HA 0.260 4.611 4.350 0.001 0.000 0.287 35 T C 1.216 175.673 174.700 -0.404 0.000 1.008 35 T CA -0.767 61.212 62.100 -0.201 0.000 1.067 35 T CB 1.078 69.898 68.868 -0.080 0.000 0.996 35 T HN 0.007 nan 8.240 nan 0.000 0.513 36 V N 0.004 119.573 119.914 -0.576 0.000 2.521 36 V HA 0.327 4.448 4.120 0.001 0.000 0.239 36 V C -0.061 175.661 176.094 -0.619 0.000 1.053 36 V CA 0.690 62.439 62.300 -0.919 0.000 1.073 36 V CB -0.764 30.396 31.823 -1.105 0.000 0.746 36 V HN 0.966 nan 8.190 nan 0.000 0.476 37 F N -2.195 117.675 119.950 -0.133 0.000 2.725 37 F HA 0.786 5.313 4.527 0.001 0.000 0.309 37 F C -1.364 174.381 175.800 -0.091 0.000 1.132 37 F CA -1.490 56.477 58.000 -0.055 0.000 0.957 37 F CB 0.979 39.978 39.000 -0.002 0.000 1.286 37 F HN -0.088 nan 8.300 nan 0.000 0.440 38 D N 0.289 120.779 120.400 0.149 0.000 2.671 38 D HA 0.346 4.987 4.640 0.001 0.000 0.273 38 D C -1.965 174.138 176.300 -0.328 0.000 1.264 38 D CA -0.534 53.392 54.000 -0.123 0.000 0.788 38 D CB 2.736 43.397 40.800 -0.231 0.000 1.324 38 D HN 0.708 nan 8.370 nan 0.000 0.424 39 N N 0.978 119.295 118.700 -0.637 0.000 2.249 39 N HA 0.367 5.108 4.740 0.001 0.000 0.296 39 N C -1.494 173.531 175.510 -0.808 0.000 1.051 39 N CA -0.312 52.299 53.050 -0.732 0.000 0.815 39 N CB 2.029 40.029 38.487 -0.811 0.000 1.487 39 N HN 0.293 nan 8.380 nan 0.000 0.475 40 Y N -0.031 120.127 120.300 -0.237 0.000 2.499 40 Y HA 0.456 5.007 4.550 0.001 0.000 0.347 40 Y C 0.320 176.137 175.900 -0.138 0.000 0.987 40 Y CA -0.842 57.168 58.100 -0.150 0.000 1.044 40 Y CB 1.990 40.395 38.460 -0.092 0.000 1.245 40 Y HN 0.424 nan 8.280 nan 0.000 0.461 41 S N 0.896 116.621 115.700 0.043 0.000 2.536 41 S HA 0.975 5.445 4.470 0.001 0.000 0.287 41 S C -1.143 173.462 174.600 0.008 0.000 1.101 41 S CA -0.727 57.480 58.200 0.012 0.000 0.950 41 S CB 1.948 65.132 63.200 -0.026 0.000 1.056 41 S HN 1.072 nan 8.310 nan 0.000 0.481 42 A N 2.038 124.863 122.820 0.007 0.000 2.455 42 A HA 0.641 4.961 4.320 0.001 0.000 0.300 42 A C -0.904 176.677 177.584 -0.004 0.000 1.040 42 A CA -0.806 51.214 52.037 -0.028 0.000 0.697 42 A CB 1.171 20.127 19.000 -0.073 0.000 1.265 42 A HN 0.920 nan 8.150 nan 0.000 0.407 43 N N 1.811 120.498 118.700 -0.021 0.000 2.426 43 N HA 0.539 5.280 4.740 0.001 0.000 0.257 43 N C -0.754 174.753 175.510 -0.006 0.000 1.002 43 N CA -0.139 52.909 53.050 -0.004 0.000 0.942 43 N CB 0.884 39.366 38.487 -0.008 0.000 1.112 43 N HN 0.510 nan 8.380 nan 0.000 0.499 44 V N 1.111 121.038 119.914 0.023 0.000 2.962 44 V HA 0.555 4.676 4.120 0.001 0.000 0.313 44 V C -0.176 175.942 176.094 0.039 0.000 1.099 44 V CA -1.081 61.238 62.300 0.032 0.000 0.971 44 V CB 2.121 33.991 31.823 0.079 0.000 1.028 44 V HN 0.547 nan 8.190 nan 0.000 0.430 45 M N 2.761 122.381 119.600 0.034 0.000 2.129 45 M HA 0.571 5.051 4.480 0.001 0.000 0.348 45 M C -0.996 175.330 176.300 0.044 0.000 1.116 45 M CA -0.334 54.985 55.300 0.032 0.000 1.022 45 M CB 1.295 33.907 32.600 0.021 0.000 1.599 45 M HN 0.545 nan 8.290 nan 0.000 0.449 46 V N 4.222 124.163 119.914 0.045 0.000 2.443 46 V HA 0.260 4.380 4.120 0.001 0.000 0.293 46 V C -0.492 175.624 176.094 0.036 0.000 1.021 46 V CA -0.549 61.780 62.300 0.048 0.000 0.848 46 V CB 1.669 33.527 31.823 0.059 0.000 0.998 46 V HN 0.913 nan 8.190 nan 0.000 0.424 47 D N 4.336 124.755 120.400 0.032 0.000 2.708 47 D HA -0.185 4.456 4.640 0.001 0.000 0.236 47 D C 1.247 177.560 176.300 0.022 0.000 1.146 47 D CA 1.742 55.757 54.000 0.026 0.000 0.662 47 D CB -1.216 39.599 40.800 0.025 0.000 1.059 47 D HN 1.439 nan 8.370 nan 0.000 0.428 48 G N -0.570 108.243 108.800 0.021 0.000 2.157 48 G HA2 -0.332 3.629 3.960 0.001 0.000 0.248 48 G HA3 -0.332 3.629 3.960 0.001 0.000 0.248 48 G C 0.064 174.975 174.900 0.018 0.000 0.979 48 G CA 0.557 45.668 45.100 0.018 0.000 0.650 48 G HN 0.694 nan 8.290 nan 0.000 0.529 49 K N -0.154 120.259 120.400 0.022 0.000 2.397 49 K HA 0.641 4.962 4.320 0.001 0.000 0.253 49 K C -3.397 173.219 176.600 0.026 0.000 0.932 49 K CA -2.453 53.848 56.287 0.022 0.000 0.795 49 K CB 3.106 35.620 32.500 0.023 0.000 1.159 49 K HN -0.004 nan 8.250 nan 0.000 0.424 50 P HA 0.167 nan 4.420 nan 0.000 0.280 50 P C -0.908 176.409 177.300 0.028 0.000 1.244 50 P CA -0.527 62.587 63.100 0.023 0.000 0.784 50 P CB 1.016 32.725 31.700 0.016 0.000 0.913 51 V N 3.637 123.572 119.914 0.035 0.000 2.760 51 V HA 0.302 4.423 4.120 0.001 0.000 0.309 51 V C -0.170 175.951 176.094 0.044 0.000 1.077 51 V CA -0.628 61.697 62.300 0.042 0.000 0.910 51 V CB 2.160 34.016 31.823 0.054 0.000 1.008 51 V HN 0.333 nan 8.190 nan 0.000 0.424 52 N N 3.246 121.971 118.700 0.043 0.000 2.602 52 N HA 0.363 5.104 4.740 0.001 0.000 0.238 52 N C -0.746 174.803 175.510 0.065 0.000 1.084 52 N CA -0.254 52.823 53.050 0.045 0.000 0.952 52 N CB 0.650 39.160 38.487 0.038 0.000 1.244 52 N HN 0.542 nan 8.380 nan 0.000 0.512 53 L N 2.224 123.492 121.223 0.075 0.000 2.283 53 L HA 0.505 4.845 4.340 0.001 0.000 0.287 53 L C 0.602 177.537 176.870 0.108 0.000 1.073 53 L CA -0.342 54.560 54.840 0.103 0.000 0.822 53 L CB 0.292 42.426 42.059 0.125 0.000 1.186 53 L HN 0.418 nan 8.230 nan 0.000 0.436 54 G N 6.410 115.297 108.800 0.145 0.000 2.325 54 G HA2 0.530 4.491 3.960 0.001 0.000 0.298 54 G HA3 0.530 4.491 3.960 0.001 0.000 0.298 54 G C -0.943 174.099 174.900 0.237 0.000 1.134 54 G CA -0.554 44.641 45.100 0.158 0.000 0.876 54 G HN 0.580 nan 8.290 nan 0.000 0.452 55 L N 2.303 123.610 121.223 0.139 0.000 2.294 55 L HA 0.369 4.710 4.340 0.001 0.000 0.283 55 L C -1.027 175.954 176.870 0.187 0.000 1.015 55 L CA -0.770 54.218 54.840 0.246 0.000 0.831 55 L CB 1.478 43.679 42.059 0.238 0.000 1.217 55 L HN 0.493 nan 8.230 nan 0.000 0.420 56 W N 2.409 123.791 121.300 0.136 0.000 2.308 56 W HA 0.280 4.941 4.660 0.001 0.000 0.311 56 W C 0.235 176.854 176.519 0.166 0.000 1.088 56 W CA -0.432 56.986 57.345 0.121 0.000 1.309 56 W CB 0.712 30.217 29.460 0.075 0.000 1.229 56 W HN 0.312 nan 8.180 nan 0.000 0.427 57 D N 2.563 123.164 120.400 0.335 0.000 2.295 57 D HA 0.237 4.877 4.640 0.001 0.000 0.248 57 D C 0.218 176.670 176.300 0.253 0.000 1.154 57 D CA 0.204 54.380 54.000 0.294 0.000 0.857 57 D CB 0.995 42.003 40.800 0.347 0.000 1.117 57 D HN 0.320 nan 8.370 nan 0.000 0.468 58 T N 0.166 114.849 114.554 0.216 0.000 2.940 58 T HA 0.777 5.128 4.350 0.001 0.000 0.288 58 T C -0.114 174.655 174.700 0.115 0.000 1.045 58 T CA -0.998 61.221 62.100 0.197 0.000 1.018 58 T CB 1.425 70.443 68.868 0.250 0.000 1.151 58 T HN 0.314 nan 8.240 nan 0.000 0.529 59 A N 0.194 123.075 122.820 0.101 0.000 2.366 59 A HA 0.628 4.948 4.320 0.001 0.000 0.272 59 A C 1.367 179.081 177.584 0.216 0.000 1.135 59 A CA -0.182 51.898 52.037 0.072 0.000 0.804 59 A CB -0.006 18.954 19.000 -0.066 0.000 1.064 59 A HN 1.189 nan 8.150 nan 0.000 0.499 60 G N 1.786 110.720 108.800 0.222 0.000 2.539 60 G HA2 0.204 4.164 3.960 0.001 0.000 0.215 60 G HA3 0.204 4.164 3.960 0.001 0.000 0.215 60 G C 0.596 175.759 174.900 0.438 0.000 1.141 60 G CA -0.195 45.097 45.100 0.321 0.000 0.806 60 G HN 0.609 nan 8.290 nan 0.000 0.533 61 L N 1.257 122.712 121.223 0.387 0.000 2.499 61 L HA 0.073 4.413 4.340 0.001 0.000 0.273 61 L C 1.754 178.814 176.870 0.317 0.000 1.195 61 L CA -0.200 54.854 54.840 0.356 0.000 0.882 61 L CB 1.038 43.322 42.059 0.376 0.000 1.133 61 L HN 0.268 nan 8.230 nan 0.000 0.483 62 E N 1.672 121.990 120.200 0.196 0.000 2.160 62 E HA -0.246 4.105 4.350 0.001 0.000 0.195 62 E C 0.881 177.515 176.600 0.057 0.000 0.991 62 E CA 1.410 57.879 56.400 0.114 0.000 0.810 62 E CB 0.279 30.012 29.700 0.054 0.000 0.742 62 E HN 0.697 nan 8.360 nan 0.000 0.466 63 D N -0.500 119.883 120.400 -0.028 0.000 2.309 63 D HA -0.160 4.480 4.640 0.001 0.000 0.212 63 D C 0.456 176.581 176.300 -0.293 0.000 0.968 63 D CA 0.942 54.813 54.000 -0.216 0.000 0.882 63 D CB -0.094 40.475 40.800 -0.384 0.000 0.918 63 D HN 0.394 nan 8.370 nan 0.000 0.503 64 Y N 0.406 120.754 120.300 0.080 0.000 2.625 64 Y HA 0.119 4.669 4.550 0.001 0.000 0.285 64 Y C 1.415 177.373 175.900 0.096 0.000 1.168 64 Y CA -0.569 57.583 58.100 0.085 0.000 1.250 64 Y CB 0.323 38.837 38.460 0.091 0.000 1.130 64 Y HN -0.237 nan 8.280 nan 0.000 0.526 65 D N 0.941 121.440 120.400 0.165 0.000 2.116 65 D HA -0.190 4.450 4.640 0.001 0.000 0.193 65 D C 2.080 178.443 176.300 0.104 0.000 0.998 65 D CA 1.419 55.498 54.000 0.131 0.000 0.836 65 D CB 0.087 40.930 40.800 0.072 0.000 0.951 65 D HN 0.398 nan 8.370 nan 0.000 0.449 66 R N 0.833 121.385 120.500 0.085 0.000 2.189 66 R HA -0.013 4.327 4.340 0.001 0.000 0.218 66 R C 2.392 178.726 176.300 0.058 0.000 1.074 66 R CA 0.541 56.680 56.100 0.065 0.000 0.991 66 R CB -0.817 29.516 30.300 0.055 0.000 0.883 66 R HN 0.325 nan 8.270 nan 0.000 0.457 67 L N -0.889 120.400 121.223 0.110 0.000 2.446 67 L HA 0.296 4.637 4.340 0.001 0.000 0.219 67 L C 2.669 179.570 176.870 0.050 0.000 1.116 67 L CA 0.277 55.186 54.840 0.114 0.000 0.844 67 L CB -0.462 41.742 42.059 0.241 0.000 0.970 67 L HN -0.064 nan 8.230 nan 0.000 0.457 68 R N 1.743 122.263 120.500 0.034 0.000 2.083 68 R HA -0.109 4.232 4.340 0.001 0.000 0.237 68 R C -0.494 175.493 176.300 -0.522 0.000 1.137 68 R CA 1.972 58.026 56.100 -0.076 0.000 0.951 68 R CB -1.171 29.169 30.300 0.068 0.000 0.851 68 R HN 0.296 nan 8.270 nan 0.000 0.434 69 P HA -0.092 nan 4.420 nan 0.000 0.231 69 P C 0.682 177.652 177.300 -0.551 0.000 1.158 69 P CA 0.933 63.423 63.100 -1.017 0.000 0.763 69 P CB -0.046 31.262 31.700 -0.654 0.000 0.805 70 L N -1.364 119.667 121.223 -0.319 0.000 2.353 70 L HA -0.119 4.221 4.340 0.001 0.000 0.220 70 L C 1.804 178.556 176.870 -0.197 0.000 1.133 70 L CA 1.236 55.961 54.840 -0.191 0.000 0.798 70 L CB -0.657 41.324 42.059 -0.130 0.000 0.922 70 L HN 0.021 nan 8.230 nan 0.000 0.445 71 S N -1.774 113.781 115.700 -0.242 0.000 2.524 71 S HA 0.009 4.479 4.470 0.001 0.000 0.216 71 S C 1.555 176.089 174.600 -0.109 0.000 0.987 71 S CA 0.014 58.123 58.200 -0.152 0.000 0.909 71 S CB 0.013 63.270 63.200 0.096 0.000 0.781 71 S HN 0.331 nan 8.310 nan 0.000 0.521 72 Y N 1.593 121.816 120.300 -0.129 0.000 2.286 72 Y HA 0.213 4.764 4.550 0.001 0.000 0.293 72 Y C -1.783 174.066 175.900 -0.086 0.000 1.124 72 Y CA -1.662 56.422 58.100 -0.028 0.000 1.178 72 Y CB -2.260 36.241 38.460 0.068 0.000 1.010 72 Y HN 0.146 nan 8.280 nan 0.000 0.536 73 P HA -0.006 nan 4.420 nan 0.000 0.267 73 P C 0.069 177.307 177.300 -0.104 0.000 1.200 73 P CA 0.686 63.774 63.100 -0.020 0.000 0.772 73 P CB 0.371 32.045 31.700 -0.043 0.000 0.855 74 Q N -2.116 117.647 119.800 -0.062 0.000 2.503 74 Q HA -0.135 4.206 4.340 0.001 0.000 0.267 74 Q C -0.535 175.387 176.000 -0.130 0.000 1.030 74 Q CA 1.055 56.809 55.803 -0.081 0.000 1.041 74 Q CB -2.929 25.755 28.738 -0.091 0.000 1.406 74 Q HN 0.498 nan 8.270 nan 0.000 0.524 75 T N 0.792 115.261 114.554 -0.141 0.000 2.856 75 T HA 0.189 4.540 4.350 0.001 0.000 0.292 75 T C 1.069 175.660 174.700 -0.181 0.000 0.980 75 T CA -0.473 61.461 62.100 -0.275 0.000 1.091 75 T CB 0.871 69.398 68.868 -0.568 0.000 0.936 75 T HN 0.033 nan 8.240 nan 0.000 0.503 76 D N 1.285 121.576 120.400 -0.181 0.000 2.259 76 D HA 0.104 4.744 4.640 0.001 0.000 0.216 76 D C 0.475 176.724 176.300 -0.085 0.000 0.961 76 D CA 0.724 54.671 54.000 -0.088 0.000 0.878 76 D CB 0.552 41.325 40.800 -0.045 0.000 1.009 76 D HN 0.294 nan 8.370 nan 0.000 0.490 77 V N 0.595 120.403 119.914 -0.177 0.000 2.817 77 V HA 0.344 4.464 4.120 0.001 0.000 0.303 77 V C -1.849 174.114 176.094 -0.218 0.000 1.151 77 V CA -0.758 61.482 62.300 -0.100 0.000 0.929 77 V CB 1.666 33.475 31.823 -0.024 0.000 1.030 77 V HN -0.175 nan 8.190 nan 0.000 0.427 78 F N 6.212 126.154 119.950 -0.014 0.000 2.420 78 F HA 0.628 5.155 4.527 0.001 0.000 0.342 78 F C 0.196 175.986 175.800 -0.017 0.000 1.113 78 F CA -0.584 57.403 58.000 -0.022 0.000 1.059 78 F CB 1.737 40.709 39.000 -0.046 0.000 1.128 78 F HN 0.263 nan 8.300 nan 0.000 0.475 79 L N 5.282 126.589 121.223 0.140 0.000 2.265 79 L HA 0.454 4.794 4.340 0.001 0.000 0.289 79 L C -0.404 176.512 176.870 0.077 0.000 1.033 79 L CA -0.386 54.484 54.840 0.051 0.000 0.814 79 L CB 0.957 42.982 42.059 -0.057 0.000 1.203 79 L HN 0.511 nan 8.230 nan 0.000 0.423 80 I N 2.710 123.334 120.570 0.091 0.000 2.315 80 I HA 0.243 4.413 4.170 0.001 0.000 0.291 80 I C -0.375 175.794 176.117 0.087 0.000 1.006 80 I CA -0.237 61.109 61.300 0.078 0.000 1.265 80 I CB 1.417 39.510 38.000 0.156 0.000 1.387 80 I HN 0.611 nan 8.210 nan 0.000 0.475 81 C N 7.181 126.476 119.300 -0.009 0.000 2.351 81 C HA 0.689 5.150 4.460 0.001 0.000 0.326 81 C C -0.195 174.869 174.990 0.123 0.000 1.272 81 C CA -0.584 58.436 59.018 0.003 0.000 1.650 81 C CB 0.439 28.130 27.740 -0.083 0.000 2.257 81 C HN 0.649 nan 8.230 nan 0.000 0.505 82 F N 0.759 120.752 119.950 0.073 0.000 2.599 82 F HA 0.720 5.248 4.527 0.001 0.000 0.311 82 F C -0.247 175.613 175.800 0.100 0.000 1.076 82 F CA -0.869 57.210 58.000 0.132 0.000 0.937 82 F CB 0.954 40.119 39.000 0.275 0.000 1.282 82 F HN 0.395 nan 8.300 nan 0.000 0.460 83 S N 2.781 118.556 115.700 0.124 0.000 2.499 83 S HA 0.318 4.789 4.470 0.001 0.000 0.275 83 S C 0.964 175.608 174.600 0.073 0.000 1.257 83 S CA -0.660 57.543 58.200 0.005 0.000 1.050 83 S CB 0.323 63.559 63.200 0.061 0.000 0.937 83 S HN 0.817 nan 8.310 nan 0.000 0.490 84 L N 4.519 125.695 121.223 -0.079 0.000 2.261 84 L HA -0.069 4.271 4.340 0.001 0.000 0.216 84 L C 1.591 178.494 176.870 0.054 0.000 1.114 84 L CA 0.929 55.775 54.840 0.011 0.000 0.777 84 L CB -0.435 41.598 42.059 -0.043 0.000 0.910 84 L HN 0.775 nan 8.230 nan 0.000 0.440 85 V N -5.838 114.105 119.914 0.049 0.000 3.121 85 V HA 0.264 4.384 4.120 0.001 0.000 0.344 85 V C 0.455 176.592 176.094 0.072 0.000 1.390 85 V CA -0.318 62.011 62.300 0.049 0.000 1.177 85 V CB 0.498 32.338 31.823 0.027 0.000 1.163 85 V HN 0.155 nan 8.190 nan 0.000 0.484 86 S N 1.564 117.336 115.700 0.119 0.000 2.399 86 S HA 0.553 5.024 4.470 0.001 0.000 0.215 86 S C -1.613 173.108 174.600 0.202 0.000 1.456 86 S CA -0.944 57.341 58.200 0.141 0.000 1.199 86 S CB 1.617 64.900 63.200 0.139 0.000 1.063 86 S HN 0.293 nan 8.310 nan 0.000 0.476 87 P HA -0.123 nan 4.420 nan 0.000 0.216 87 P C 1.530 178.955 177.300 0.208 0.000 1.153 87 P CA 1.500 64.715 63.100 0.192 0.000 0.858 87 P CB 0.125 31.901 31.700 0.125 0.000 0.789 88 A N 0.453 123.365 122.820 0.154 0.000 1.869 88 A HA -0.289 4.032 4.320 0.001 0.000 0.218 88 A C 2.489 180.180 177.584 0.177 0.000 1.203 88 A CA 3.178 55.295 52.037 0.134 0.000 0.638 88 A CB -1.860 17.207 19.000 0.111 0.000 0.831 88 A HN 0.365 nan 8.150 nan 0.000 0.450 89 S N -1.577 114.262 115.700 0.231 0.000 2.419 89 S HA -0.192 4.279 4.470 0.001 0.000 0.235 89 S C 1.761 176.573 174.600 0.354 0.000 1.019 89 S CA 1.666 60.051 58.200 0.309 0.000 0.982 89 S CB -0.628 62.761 63.200 0.315 0.000 0.789 89 S HN 0.578 nan 8.310 nan 0.000 0.490 90 F N 2.384 122.405 119.950 0.118 0.000 2.293 90 F HA 0.229 4.756 4.527 0.000 0.000 0.297 90 F C 2.252 177.984 175.800 -0.113 0.000 1.089 90 F CA 1.204 59.112 58.000 -0.154 0.000 1.377 90 F CB -0.438 38.403 39.000 -0.265 0.000 1.051 90 F HN 0.252 nan 8.300 nan 0.000 0.511 91 E N 0.288 120.465 120.200 -0.038 0.000 2.152 91 E HA -0.142 4.208 4.350 0.001 0.000 0.192 91 E C 1.705 178.244 176.600 -0.101 0.000 0.983 91 E CA 1.060 57.379 56.400 -0.134 0.000 0.818 91 E CB -0.355 29.329 29.700 -0.027 0.000 0.758 91 E HN 0.228 nan 8.360 nan 0.000 0.467 92 N N -0.318 118.391 118.700 0.015 0.000 2.550 92 N HA -0.077 4.663 4.740 0.001 0.000 0.186 92 N C 1.324 176.878 175.510 0.073 0.000 1.110 92 N CA 0.424 53.485 53.050 0.019 0.000 0.912 92 N CB 0.228 38.772 38.487 0.095 0.000 0.968 92 N HN 0.088 nan 8.380 nan 0.000 0.448 93 V N 0.756 120.715 119.914 0.075 0.000 2.283 93 V HA -0.150 3.970 4.120 0.001 0.000 0.243 93 V C 2.553 178.664 176.094 0.028 0.000 1.039 93 V CA 1.424 63.799 62.300 0.124 0.000 1.016 93 V CB -0.314 31.458 31.823 -0.086 0.000 0.650 93 V HN 0.254 nan 8.190 nan 0.000 0.449 94 R N 0.196 120.619 120.500 -0.129 0.000 2.062 94 R HA -0.124 4.216 4.340 0.001 0.000 0.231 94 R C 2.302 178.581 176.300 -0.034 0.000 1.136 94 R CA 1.708 57.758 56.100 -0.084 0.000 0.948 94 R CB -0.514 29.676 30.300 -0.183 0.000 0.845 94 R HN 0.458 nan 8.270 nan 0.000 0.430 95 A N 0.422 123.190 122.820 -0.087 0.000 1.933 95 A HA -0.179 4.142 4.320 0.001 0.000 0.218 95 A C 1.974 179.470 177.584 -0.147 0.000 1.175 95 A CA 1.798 53.773 52.037 -0.102 0.000 0.628 95 A CB -0.168 18.768 19.000 -0.107 0.000 0.814 95 A HN 0.447 nan 8.150 nan 0.000 0.444 96 K N -2.939 117.335 120.400 -0.211 0.000 2.625 96 K HA 0.073 4.394 4.320 0.001 0.000 0.202 96 K C 1.693 178.104 176.600 -0.314 0.000 1.412 96 K CA 0.113 56.172 56.287 -0.379 0.000 0.989 96 K CB -0.356 31.720 32.500 -0.708 0.000 1.682 96 K HN 0.392 nan 8.250 nan 0.000 0.496 97 W N 0.559 121.893 121.300 0.057 0.000 2.355 97 W HA -0.159 4.501 4.660 0.000 0.000 0.309 97 W C 2.211 178.755 176.519 0.041 0.000 1.206 97 W CA 1.057 58.441 57.345 0.065 0.000 1.284 97 W CB -0.558 28.958 29.460 0.093 0.000 1.145 97 W HN 0.241 nan 8.180 nan 0.000 0.502 98 Y N 1.822 122.201 120.300 0.133 0.000 2.114 98 Y HA -0.128 4.422 4.550 0.001 0.000 0.284 98 Y C -0.713 175.179 175.900 -0.013 0.000 1.143 98 Y CA 1.191 59.306 58.100 0.026 0.000 1.135 98 Y CB -2.015 36.440 38.460 -0.009 0.000 0.980 98 Y HN -0.220 nan 8.280 nan 0.000 0.499 99 P HA -0.213 nan 4.420 nan 0.000 0.216 99 P C 1.346 178.534 177.300 -0.186 0.000 1.150 99 P CA 2.517 65.421 63.100 -0.326 0.000 0.843 99 P CB -0.115 31.475 31.700 -0.183 0.000 0.787 100 E N -0.526 119.640 120.200 -0.058 0.000 2.047 100 E HA -0.121 4.230 4.350 0.001 0.000 0.191 100 E C 1.821 178.495 176.600 0.123 0.000 0.987 100 E CA 1.001 57.474 56.400 0.120 0.000 0.799 100 E CB -0.453 29.364 29.700 0.196 0.000 0.752 100 E HN -0.092 nan 8.360 nan 0.000 0.449 101 V N 1.262 121.112 119.914 -0.107 0.000 2.427 101 V HA -0.177 3.944 4.120 0.001 0.000 0.248 101 V C 2.601 178.486 176.094 -0.349 0.000 1.051 101 V CA 1.631 63.663 62.300 -0.448 0.000 1.048 101 V CB -0.530 30.864 31.823 -0.715 0.000 0.666 101 V HN 0.272 nan 8.190 nan 0.000 0.456 102 R N -0.925 119.399 120.500 -0.293 0.000 2.090 102 R HA -0.144 4.197 4.340 0.001 0.000 0.228 102 R C 2.350 178.554 176.300 -0.159 0.000 1.110 102 R CA 1.482 57.425 56.100 -0.262 0.000 0.973 102 R CB -0.486 29.532 30.300 -0.469 0.000 0.869 102 R HN 0.707 nan 8.270 nan 0.000 0.440 103 H N -0.662 118.268 119.070 -0.234 0.000 2.326 103 H HA -0.133 4.423 4.556 0.001 0.000 0.301 103 H C 1.309 176.498 175.328 -0.232 0.000 1.081 103 H CA 1.979 57.879 56.048 -0.246 0.000 1.334 103 H CB 0.134 29.707 29.762 -0.316 0.000 1.385 103 H HN 0.345 nan 8.280 nan 0.000 0.504 104 H N -1.227 117.692 119.070 -0.252 0.000 2.436 104 H HA 0.108 4.664 4.556 0.001 0.000 0.294 104 H C 0.570 175.816 175.328 -0.137 0.000 1.048 104 H CA 1.052 56.973 56.048 -0.212 0.000 1.353 104 H CB 0.398 30.198 29.762 0.063 0.000 1.414 104 H HN 0.145 nan 8.280 nan 0.000 0.536 105 C N 3.033 122.308 119.300 -0.042 0.000 3.328 105 C HA 0.269 4.729 4.460 0.001 0.000 0.230 105 C C -2.320 172.646 174.990 -0.039 0.000 1.232 105 C CA -1.706 57.304 59.018 -0.013 0.000 1.431 105 C CB 0.412 28.194 27.740 0.070 0.000 1.818 105 C HN 0.263 nan 8.230 nan 0.000 0.484 106 P HA 0.191 nan 4.420 nan 0.000 0.272 106 P C 0.195 177.502 177.300 0.013 0.000 1.230 106 P CA 0.816 63.900 63.100 -0.027 0.000 0.788 106 P CB 0.763 32.446 31.700 -0.029 0.000 0.949 107 N N -2.917 115.800 118.700 0.028 0.000 2.679 107 N HA -0.145 4.596 4.740 0.001 0.000 0.208 107 N C -0.403 175.147 175.510 0.067 0.000 1.118 107 N CA 1.853 54.929 53.050 0.043 0.000 1.882 107 N CB -2.121 36.385 38.487 0.033 0.000 0.903 107 N HN 0.456 nan 8.380 nan 0.000 0.525 108 T N 3.614 118.224 114.554 0.094 0.000 2.908 108 T HA 0.228 4.579 4.350 0.001 0.000 0.301 108 T C -2.409 172.385 174.700 0.158 0.000 1.019 108 T CA -0.301 61.890 62.100 0.151 0.000 1.152 108 T CB 0.535 69.579 68.868 0.293 0.000 0.966 108 T HN 0.047 nan 8.240 nan 0.000 0.540 109 P HA 0.352 nan 4.420 nan 0.000 0.271 109 P C -0.555 176.836 177.300 0.151 0.000 1.216 109 P CA -0.192 62.974 63.100 0.110 0.000 0.771 109 P CB 0.403 32.146 31.700 0.072 0.000 0.864 110 I N 3.336 123.983 120.570 0.128 0.000 2.509 110 I HA 0.398 4.568 4.170 0.001 0.000 0.293 110 I C 0.060 176.234 176.117 0.094 0.000 1.020 110 I CA -0.802 60.583 61.300 0.142 0.000 1.088 110 I CB 1.660 39.744 38.000 0.140 0.000 1.267 110 I HN 0.113 nan 8.210 nan 0.000 0.430 111 I N 6.198 126.818 120.570 0.082 0.000 2.377 111 I HA 0.274 4.445 4.170 0.001 0.000 0.293 111 I C -0.648 175.519 176.117 0.083 0.000 0.987 111 I CA -0.814 60.518 61.300 0.053 0.000 1.185 111 I CB 1.879 39.870 38.000 -0.014 0.000 1.341 111 I HN 0.314 nan 8.210 nan 0.000 0.455 112 L N 8.556 129.866 121.223 0.145 0.000 2.276 112 L HA 0.454 4.795 4.340 0.001 0.000 0.286 112 L C -0.641 176.360 176.870 0.219 0.000 1.061 112 L CA -0.050 54.946 54.840 0.260 0.000 0.807 112 L CB 1.250 43.536 42.059 0.379 0.000 1.177 112 L HN 0.299 nan 8.230 nan 0.000 0.429 113 V N 5.139 125.131 119.914 0.130 0.000 2.376 113 V HA 0.560 4.681 4.120 0.001 0.000 0.287 113 V C 0.587 176.472 176.094 -0.350 0.000 1.015 113 V CA -0.530 61.694 62.300 -0.126 0.000 0.834 113 V CB 1.258 32.973 31.823 -0.180 0.000 1.001 113 V HN 0.906 nan 8.190 nan 0.000 0.428 114 G N 3.133 111.606 108.800 -0.545 0.000 2.333 114 G HA2 0.534 4.494 3.960 0.001 0.000 0.290 114 G HA3 0.534 4.494 3.960 0.001 0.000 0.290 114 G C 0.225 174.816 174.900 -0.516 0.000 1.150 114 G CA 0.023 44.557 45.100 -0.943 0.000 0.895 114 G HN 0.745 nan 8.290 nan 0.000 0.444 115 T N -0.561 113.718 114.554 -0.459 0.000 2.936 115 T HA 0.507 4.857 4.350 0.001 0.000 0.282 115 T C 0.379 174.990 174.700 -0.149 0.000 1.003 115 T CA -0.782 61.181 62.100 -0.230 0.000 1.005 115 T CB 1.332 70.105 68.868 -0.158 0.000 1.097 115 T HN 0.660 nan 8.240 nan 0.000 0.532 116 K N -0.070 120.288 120.400 -0.071 0.000 3.117 116 K HA -0.155 4.166 4.320 0.001 0.000 0.269 116 K C 0.763 177.336 176.600 -0.045 0.000 1.098 116 K CA 0.469 56.736 56.287 -0.032 0.000 0.785 116 K CB -1.722 30.768 32.500 -0.016 0.000 1.242 116 K HN 0.534 nan 8.250 nan 0.000 0.491 117 L N 2.203 123.391 121.223 -0.059 0.000 2.043 117 L HA -0.235 4.105 4.340 0.001 0.000 0.212 117 L C 2.285 179.134 176.870 -0.034 0.000 1.075 117 L CA 2.680 57.492 54.840 -0.048 0.000 0.752 117 L CB -0.435 41.593 42.059 -0.052 0.000 0.891 117 L HN 0.460 nan 8.230 nan 0.000 0.432 118 D N -0.702 119.675 120.400 -0.038 0.000 2.182 118 D HA -0.284 4.357 4.640 0.001 0.000 0.201 118 D C 2.010 178.291 176.300 -0.032 0.000 0.986 118 D CA 1.722 55.697 54.000 -0.041 0.000 0.847 118 D CB -0.535 40.227 40.800 -0.063 0.000 0.942 118 D HN 0.511 nan 8.370 nan 0.000 0.467 119 L N -0.042 121.166 121.223 -0.025 0.000 2.492 119 L HA 0.065 4.406 4.340 0.001 0.000 0.223 119 L C 2.842 179.707 176.870 -0.008 0.000 1.132 119 L CA 0.021 54.852 54.840 -0.015 0.000 0.850 119 L CB -0.290 41.765 42.059 -0.007 0.000 0.966 119 L HN -0.037 nan 8.230 nan 0.000 0.454 120 R N 0.924 121.419 120.500 -0.009 0.000 2.120 120 R HA -0.174 4.166 4.340 0.001 0.000 0.234 120 R C 0.803 177.102 176.300 -0.001 0.000 1.123 120 R CA 1.906 58.006 56.100 -0.001 0.000 0.975 120 R CB 0.046 30.348 30.300 0.003 0.000 0.866 120 R HN 0.379 nan 8.270 nan 0.000 0.446 121 D N -0.703 119.693 120.400 -0.006 0.000 2.349 121 D HA 0.005 4.645 4.640 0.001 0.000 0.214 121 D C -0.560 175.736 176.300 -0.008 0.000 1.063 121 D CA 0.016 54.012 54.000 -0.006 0.000 0.847 121 D CB 0.296 41.090 40.800 -0.010 0.000 0.933 121 D HN 0.201 nan 8.370 nan 0.000 0.513 122 D N 1.145 121.540 120.400 -0.008 0.000 2.343 122 D HA -0.002 4.638 4.640 0.001 0.000 0.255 122 D C 1.457 177.755 176.300 -0.003 0.000 1.187 122 D CA -0.213 53.782 54.000 -0.009 0.000 0.875 122 D CB 0.994 41.787 40.800 -0.011 0.000 1.136 122 D HN -0.084 nan 8.370 nan 0.000 0.469 123 K N 3.452 123.850 120.400 -0.003 0.000 2.009 123 K HA -0.238 4.082 4.320 0.001 0.000 0.210 123 K C 0.665 177.266 176.600 0.002 0.000 1.049 123 K CA 1.557 57.843 56.287 -0.000 0.000 0.929 123 K CB -0.066 32.433 32.500 -0.001 0.000 0.714 123 K HN 0.415 nan 8.250 nan 0.000 0.440 124 D N 0.350 120.752 120.400 0.002 0.000 2.149 124 D HA -0.119 4.521 4.640 0.001 0.000 0.198 124 D C 1.832 178.136 176.300 0.008 0.000 0.990 124 D CA 1.678 55.681 54.000 0.005 0.000 0.839 124 D CB -0.410 40.393 40.800 0.005 0.000 0.948 124 D HN 0.371 nan 8.370 nan 0.000 0.460 125 T N 0.611 115.169 114.554 0.006 0.000 2.732 125 T HA -0.083 4.267 4.350 0.001 0.000 0.261 125 T C 1.933 176.640 174.700 0.011 0.000 1.040 125 T CA 0.330 62.435 62.100 0.009 0.000 1.145 125 T CB -0.130 68.742 68.868 0.007 0.000 0.866 125 T HN -0.001 nan 8.240 nan 0.000 0.427 126 I N 1.578 122.153 120.570 0.009 0.000 2.118 126 I HA -0.146 4.024 4.170 0.001 0.000 0.241 126 I C 2.521 178.644 176.117 0.011 0.000 1.070 126 I CA 1.305 62.610 61.300 0.010 0.000 1.327 126 I CB -0.902 37.102 38.000 0.007 0.000 1.034 126 I HN 0.185 nan 8.210 nan 0.000 0.405 127 E N 0.749 120.954 120.200 0.009 0.000 2.085 127 E HA -0.240 4.111 4.350 0.001 0.000 0.194 127 E C 2.071 178.678 176.600 0.012 0.000 0.994 127 E CA 1.551 57.957 56.400 0.010 0.000 0.801 127 E CB -0.075 29.630 29.700 0.008 0.000 0.743 127 E HN 0.171 nan 8.360 nan 0.000 0.453 128 K N -0.096 120.312 120.400 0.014 0.000 2.097 128 K HA 0.032 4.352 4.320 0.001 0.000 0.205 128 K C 2.078 178.689 176.600 0.019 0.000 1.050 128 K CA 0.836 57.133 56.287 0.017 0.000 0.938 128 K CB -0.374 32.136 32.500 0.018 0.000 0.718 128 K HN 0.197 nan 8.250 nan 0.000 0.442 129 L N 0.397 121.632 121.223 0.020 0.000 2.046 129 L HA -0.188 4.153 4.340 0.001 0.000 0.208 129 L C 2.282 179.164 176.870 0.020 0.000 1.077 129 L CA 1.315 56.169 54.840 0.022 0.000 0.747 129 L CB -0.325 41.748 42.059 0.023 0.000 0.896 129 L HN 0.174 nan 8.230 nan 0.000 0.432 130 K N 0.217 120.627 120.400 0.016 0.000 2.063 130 K HA -0.206 4.114 4.320 0.001 0.000 0.208 130 K C 1.926 178.535 176.600 0.014 0.000 1.048 130 K CA 1.612 57.908 56.287 0.014 0.000 0.928 130 K CB -0.030 32.477 32.500 0.012 0.000 0.713 130 K HN 0.410 nan 8.250 nan 0.000 0.442 131 E N 0.290 120.498 120.200 0.015 0.000 2.204 131 E HA -0.147 4.204 4.350 0.001 0.000 0.195 131 E C 1.084 177.694 176.600 0.016 0.000 0.990 131 E CA 0.772 57.181 56.400 0.014 0.000 0.821 131 E CB 0.137 29.846 29.700 0.014 0.000 0.750 131 E HN 0.113 nan 8.360 nan 0.000 0.477 132 K N 0.649 121.060 120.400 0.019 0.000 2.410 132 K HA 0.100 4.420 4.320 0.001 0.000 0.200 132 K C 0.073 176.686 176.600 0.021 0.000 1.023 132 K CA -0.093 56.206 56.287 0.021 0.000 1.149 132 K CB 0.642 33.158 32.500 0.025 0.000 0.859 132 K HN -0.106 nan 8.250 nan 0.000 0.514 133 K N 0.231 120.641 120.400 0.018 0.000 3.209 133 K HA -0.143 4.177 4.320 0.001 0.000 0.289 133 K C -0.365 176.247 176.600 0.020 0.000 1.191 133 K CA 0.522 56.820 56.287 0.017 0.000 0.851 133 K CB -1.794 30.716 32.500 0.016 0.000 1.242 133 K HN 0.202 nan 8.250 nan 0.000 0.480 134 L N -1.431 119.806 121.223 0.023 0.000 2.335 134 L HA 0.640 4.980 4.340 0.001 0.000 0.268 134 L C 0.541 177.425 176.870 0.022 0.000 1.016 134 L CA -0.957 53.899 54.840 0.027 0.000 0.805 134 L CB 2.070 44.150 42.059 0.035 0.000 1.311 134 L HN -0.055 nan 8.230 nan 0.000 0.456 135 T N 0.006 114.573 114.554 0.022 0.000 2.916 135 T HA 0.459 4.809 4.350 0.001 0.000 0.305 135 T C -2.614 172.092 174.700 0.011 0.000 1.119 135 T CA -0.966 61.143 62.100 0.015 0.000 1.008 135 T CB 2.331 71.206 68.868 0.011 0.000 1.129 135 T HN 0.250 nan 8.240 nan 0.000 0.480 136 P HA 0.269 nan 4.420 nan 0.000 0.271 136 P C -0.514 176.770 177.300 -0.028 0.000 1.233 136 P CA -0.586 62.517 63.100 0.004 0.000 0.789 136 P CB 0.350 32.055 31.700 0.008 0.000 0.951 137 I N 0.824 121.362 120.570 -0.053 0.000 2.395 137 I HA 0.157 4.327 4.170 0.001 0.000 0.289 137 I C 1.192 177.264 176.117 -0.074 0.000 1.023 137 I CA 0.059 61.256 61.300 -0.172 0.000 1.350 137 I CB 0.233 38.054 38.000 -0.298 0.000 1.409 137 I HN 0.410 nan 8.210 nan 0.000 0.507 138 T N 2.516 117.020 114.554 -0.082 0.000 2.936 138 T HA 0.261 4.612 4.350 0.001 0.000 0.282 138 T C 1.112 175.854 174.700 0.070 0.000 1.003 138 T CA -0.411 61.704 62.100 0.026 0.000 1.005 138 T CB 1.264 70.152 68.868 0.033 0.000 1.097 138 T HN 0.511 nan 8.240 nan 0.000 0.532 139 Y N 2.333 122.677 120.300 0.073 0.000 2.081 139 Y HA -0.014 4.536 4.550 0.000 0.000 0.280 139 Y C -0.961 174.974 175.900 0.057 0.000 1.163 139 Y CA 2.003 60.199 58.100 0.161 0.000 1.135 139 Y CB -1.486 37.056 38.460 0.135 0.000 0.970 139 Y HN 0.519 nan 8.280 nan 0.000 0.498 140 P HA -0.187 nan 4.420 nan 0.000 0.215 140 P C 1.249 178.477 177.300 -0.120 0.000 1.153 140 P CA 2.188 65.297 63.100 0.014 0.000 0.853 140 P CB -0.135 31.602 31.700 0.062 0.000 0.788 141 Q N -0.776 118.955 119.800 -0.114 0.000 2.050 141 Q HA -0.098 4.242 4.340 0.001 0.000 0.202 141 Q C 2.433 178.306 176.000 -0.211 0.000 0.980 141 Q CA 1.713 57.444 55.803 -0.121 0.000 0.840 141 Q CB -1.117 27.528 28.738 -0.155 0.000 0.898 141 Q HN 0.259 nan 8.270 nan 0.000 0.424 142 G N 1.417 109.966 108.800 -0.418 0.000 2.491 142 G HA2 -0.294 3.666 3.960 0.001 0.000 0.218 142 G HA3 -0.294 3.666 3.960 0.001 0.000 0.218 142 G C 1.385 175.548 174.900 -1.228 0.000 1.180 142 G CA 0.948 45.578 45.100 -0.784 0.000 0.774 142 G HN 0.288 nan 8.290 nan 0.000 0.562 143 L N 1.301 121.841 121.223 -1.139 0.000 2.127 143 L HA 0.132 4.472 4.340 0.001 0.000 0.211 143 L C 2.938 179.601 176.870 -0.346 0.000 1.089 143 L CA 2.146 56.566 54.840 -0.700 0.000 0.757 143 L CB -0.483 41.332 42.059 -0.406 0.000 0.899 143 L HN 0.238 nan 8.230 nan 0.000 0.434 144 A N -1.145 121.524 122.820 -0.251 0.000 2.016 144 A HA -0.145 4.175 4.320 0.001 0.000 0.217 144 A C 2.228 179.719 177.584 -0.154 0.000 1.162 144 A CA 1.516 53.466 52.037 -0.146 0.000 0.662 144 A CB -0.556 18.391 19.000 -0.088 0.000 0.812 144 A HN 0.551 nan 8.150 nan 0.000 0.450 145 M N 0.101 119.597 119.600 -0.172 0.000 2.200 145 M HA 0.123 4.603 4.480 0.001 0.000 0.265 145 M C 2.058 178.228 176.300 -0.217 0.000 1.066 145 M CA 1.650 56.824 55.300 -0.211 0.000 1.127 145 M CB -0.466 31.988 32.600 -0.243 0.000 1.379 145 M HN 0.303 nan 8.290 nan 0.000 0.420 146 A N 0.392 123.092 122.820 -0.199 0.000 1.877 146 A HA -0.199 4.121 4.320 0.001 0.000 0.216 146 A C 2.122 179.629 177.584 -0.128 0.000 1.186 146 A CA 2.133 54.095 52.037 -0.125 0.000 0.620 146 A CB -0.669 18.291 19.000 -0.067 0.000 0.822 146 A HN 0.613 nan 8.150 nan 0.000 0.443 147 K N -0.352 119.973 120.400 -0.125 0.000 2.057 147 K HA -0.153 4.167 4.320 0.001 0.000 0.207 147 K C 2.105 178.626 176.600 -0.131 0.000 1.049 147 K CA 1.428 57.655 56.287 -0.099 0.000 0.931 147 K CB -0.161 32.293 32.500 -0.077 0.000 0.714 147 K HN 0.698 nan 8.250 nan 0.000 0.440 148 E N 1.371 121.471 120.200 -0.166 0.000 2.085 148 E HA -0.199 4.152 4.350 0.001 0.000 0.194 148 E C 1.731 178.149 176.600 -0.302 0.000 0.994 148 E CA 1.445 57.729 56.400 -0.192 0.000 0.801 148 E CB -0.028 29.554 29.700 -0.195 0.000 0.743 148 E HN 0.500 nan 8.360 nan 0.000 0.453 149 I N -3.407 116.889 120.570 -0.456 0.000 3.812 149 I HA 0.368 4.539 4.170 0.001 0.000 0.320 149 I C 1.064 176.851 176.117 -0.550 0.000 1.276 149 I CA 0.513 61.247 61.300 -0.944 0.000 1.164 149 I CB 0.297 37.583 38.000 -1.191 0.000 1.009 149 I HN 0.176 nan 8.210 nan 0.000 0.431 150 G N 1.686 110.337 108.800 -0.249 0.000 2.176 150 G HA2 -0.222 3.739 3.960 0.001 0.000 0.252 150 G HA3 -0.222 3.739 3.960 0.001 0.000 0.252 150 G C 0.378 175.250 174.900 -0.048 0.000 1.024 150 G CA 0.081 45.122 45.100 -0.098 0.000 0.755 150 G HN 0.964 nan 8.290 nan 0.000 0.507 151 A N -0.627 122.157 122.820 -0.060 0.000 2.386 151 A HA 0.685 5.006 4.320 0.001 0.000 0.248 151 A C 1.783 179.381 177.584 0.023 0.000 1.082 151 A CA 0.568 52.608 52.037 0.004 0.000 0.789 151 A CB 0.788 19.803 19.000 0.025 0.000 1.025 151 A HN 1.623 nan 8.150 nan 0.000 0.490 152 V N -1.461 118.477 119.914 0.040 0.000 3.306 152 V HA 0.312 4.433 4.120 0.001 0.000 0.264 152 V C 0.540 176.661 176.094 0.046 0.000 1.149 152 V CA 1.471 63.794 62.300 0.038 0.000 1.143 152 V CB -1.178 30.667 31.823 0.037 0.000 0.767 152 V HN 0.747 nan 8.190 nan 0.000 0.476 153 K N -0.960 119.475 120.400 0.059 0.000 2.568 153 K HA 0.493 4.813 4.320 0.001 0.000 0.273 153 K C -2.195 174.485 176.600 0.133 0.000 0.951 153 K CA -0.745 55.588 56.287 0.075 0.000 0.854 153 K CB 2.629 35.151 32.500 0.036 0.000 1.424 153 K HN 0.132 nan 8.250 nan 0.000 0.427 154 Y N 3.344 123.642 120.300 -0.004 0.000 2.376 154 Y HA 0.661 5.212 4.550 0.001 0.000 0.340 154 Y C -1.819 174.079 175.900 -0.004 0.000 0.965 154 Y CA -0.780 57.309 58.100 -0.019 0.000 1.078 154 Y CB 0.963 39.372 38.460 -0.085 0.000 1.193 154 Y HN 0.424 nan 8.280 nan 0.000 0.452 155 L N 5.415 126.241 121.223 -0.662 0.000 2.445 155 L HA 0.540 4.880 4.340 0.001 0.000 0.262 155 L C -1.020 175.466 176.870 -0.639 0.000 0.974 155 L CA -0.875 53.660 54.840 -0.509 0.000 0.822 155 L CB 2.751 44.650 42.059 -0.266 0.000 1.339 155 L HN 0.587 nan 8.230 nan 0.000 0.409 156 E N 1.223 121.179 120.200 -0.406 0.000 2.207 156 E HA 0.706 5.057 4.350 0.001 0.000 0.270 156 E C -1.163 175.325 176.600 -0.186 0.000 0.927 156 E CA -0.628 55.591 56.400 -0.301 0.000 0.799 156 E CB 2.658 32.268 29.700 -0.151 0.000 1.172 156 E HN 0.697 nan 8.360 nan 0.000 0.404 157 C N -0.399 118.803 119.300 -0.163 0.000 3.306 157 C HA 0.797 5.257 4.460 0.001 0.000 0.335 157 C C -0.976 173.971 174.990 -0.071 0.000 1.382 157 C CA -0.872 58.085 59.018 -0.102 0.000 1.254 157 C CB 1.279 28.956 27.740 -0.104 0.000 1.555 157 C HN 0.624 nan 8.230 nan 0.000 0.463 158 S N -0.130 115.553 115.700 -0.029 0.000 2.614 158 S HA 0.681 5.152 4.470 0.001 0.000 0.288 158 S C 0.552 175.181 174.600 0.048 0.000 1.137 158 S CA 0.308 58.505 58.200 -0.004 0.000 0.992 158 S CB 1.541 64.725 63.200 -0.026 0.000 1.026 158 S HN 2.144 nan 8.310 nan 0.000 0.486 159 A N 4.993 127.888 122.820 0.124 0.000 2.067 159 A HA 0.173 4.493 4.320 0.001 0.000 0.217 159 A C 1.758 179.503 177.584 0.268 0.000 1.156 159 A CA 0.525 52.700 52.037 0.230 0.000 0.683 159 A CB -0.421 18.751 19.000 0.288 0.000 0.808 159 A HN 0.818 nan 8.150 nan 0.000 0.455 160 L N -0.178 121.067 121.223 0.037 0.000 2.034 160 L HA -0.095 4.245 4.340 0.001 0.000 0.203 160 L C 2.821 179.577 176.870 -0.190 0.000 1.074 160 L CA 2.169 56.771 54.840 -0.396 0.000 0.748 160 L CB -0.432 41.233 42.059 -0.657 0.000 0.905 160 L HN 0.591 nan 8.230 nan 0.000 0.439 161 T N -4.075 110.410 114.554 -0.115 0.000 3.067 161 T HA -0.031 4.320 4.350 0.001 0.000 0.257 161 T C 1.021 175.708 174.700 -0.022 0.000 1.105 161 T CA 0.410 62.467 62.100 -0.071 0.000 1.104 161 T CB 0.209 69.040 68.868 -0.062 0.000 0.925 161 T HN 0.514 nan 8.240 nan 0.000 0.498 162 Q N -0.514 119.290 119.800 0.007 0.000 2.385 162 Q HA -0.187 4.153 4.340 0.001 0.000 0.215 162 Q C 0.367 176.386 176.000 0.032 0.000 0.671 162 Q CA 0.604 56.433 55.803 0.045 0.000 1.335 162 Q CB -1.426 27.344 28.738 0.052 0.000 1.425 162 Q HN 0.717 nan 8.270 nan 0.000 0.781 163 R N 0.460 120.962 120.500 0.005 0.000 2.489 163 R HA 0.235 4.575 4.340 0.001 0.000 0.287 163 R C 1.279 177.575 176.300 -0.007 0.000 1.053 163 R CA 1.559 57.657 56.100 -0.003 0.000 1.036 163 R CB 0.089 30.378 30.300 -0.018 0.000 0.966 163 R HN 0.371 nan 8.270 nan 0.000 0.432 164 G N 3.397 112.194 108.800 -0.005 0.000 2.179 164 G HA2 -0.316 3.645 3.960 0.001 0.000 0.260 164 G HA3 -0.316 3.645 3.960 0.001 0.000 0.260 164 G C 0.426 175.316 174.900 -0.017 0.000 0.977 164 G CA 0.317 45.403 45.100 -0.024 0.000 0.641 164 G HN 0.573 nan 8.290 nan 0.000 0.533 165 L N 0.705 121.951 121.223 0.038 0.000 2.005 165 L HA 0.264 4.604 4.340 0.001 0.000 0.207 165 L C 2.728 179.693 176.870 0.160 0.000 1.072 165 L CA 2.909 57.809 54.840 0.101 0.000 0.744 165 L CB -0.540 41.627 42.059 0.179 0.000 0.895 165 L HN 0.302 nan 8.230 nan 0.000 0.433 166 K N -1.271 119.244 120.400 0.193 0.000 2.063 166 K HA -0.169 4.152 4.320 0.001 0.000 0.208 166 K C 1.870 178.543 176.600 0.122 0.000 1.048 166 K CA 1.964 58.393 56.287 0.237 0.000 0.928 166 K CB -0.330 32.279 32.500 0.183 0.000 0.713 166 K HN 0.413 nan 8.250 nan 0.000 0.442 167 T N 1.078 115.657 114.554 0.042 0.000 2.821 167 T HA -0.089 4.262 4.350 0.001 0.000 0.267 167 T C 1.987 176.634 174.700 -0.088 0.000 1.046 167 T CA 0.895 62.989 62.100 -0.009 0.000 1.139 167 T CB -0.146 68.708 68.868 -0.022 0.000 0.871 167 T HN -0.055 nan 8.240 nan 0.000 0.454 168 V N 0.910 120.717 119.914 -0.178 0.000 2.282 168 V HA -0.193 3.928 4.120 0.001 0.000 0.249 168 V C 2.043 177.830 176.094 -0.512 0.000 1.057 168 V CA 1.838 63.895 62.300 -0.406 0.000 1.032 168 V CB -0.679 30.767 31.823 -0.628 0.000 0.645 168 V HN 0.469 nan 8.190 nan 0.000 0.447 169 F N -0.367 119.422 119.950 -0.268 0.000 2.416 169 F HA 0.003 4.531 4.527 0.001 0.000 0.296 169 F C 2.213 177.944 175.800 -0.114 0.000 1.099 169 F CA 0.882 58.708 58.000 -0.289 0.000 1.427 169 F CB -0.443 38.140 39.000 -0.696 0.000 1.079 169 F HN 0.168 nan 8.300 nan 0.000 0.536 170 D N 0.367 120.814 120.400 0.077 0.000 2.117 170 D HA -0.129 4.511 4.640 0.001 0.000 0.197 170 D C 2.048 178.364 176.300 0.027 0.000 0.987 170 D CA 1.129 55.170 54.000 0.069 0.000 0.829 170 D CB -0.216 40.622 40.800 0.062 0.000 0.961 170 D HN 0.204 nan 8.370 nan 0.000 0.460 171 E N 0.709 120.899 120.200 -0.016 0.000 2.152 171 E HA -0.035 4.315 4.350 0.001 0.000 0.192 171 E C 2.045 178.629 176.600 -0.027 0.000 0.983 171 E CA 0.512 56.897 56.400 -0.025 0.000 0.818 171 E CB -0.252 29.419 29.700 -0.049 0.000 0.758 171 E HN 0.208 nan 8.360 nan 0.000 0.467 172 A N 1.176 123.965 122.820 -0.052 0.000 1.898 172 A HA -0.126 4.194 4.320 0.001 0.000 0.216 172 A C 2.327 179.920 177.584 0.016 0.000 1.181 172 A CA 1.011 53.029 52.037 -0.033 0.000 0.620 172 A CB -0.571 18.397 19.000 -0.054 0.000 0.819 172 A HN 0.167 nan 8.150 nan 0.000 0.442 173 I N -1.055 119.540 120.570 0.041 0.000 2.202 173 I HA -0.253 3.918 4.170 0.001 0.000 0.242 173 I C 2.778 178.916 176.117 0.035 0.000 1.091 173 I CA 1.311 62.641 61.300 0.050 0.000 1.368 173 I CB -0.412 37.629 38.000 0.070 0.000 1.058 173 I HN 0.291 nan 8.210 nan 0.000 0.410 174 R N 0.790 121.308 120.500 0.030 0.000 2.117 174 R HA -0.177 4.164 4.340 0.001 0.000 0.243 174 R C 2.334 178.648 176.300 0.022 0.000 1.143 174 R CA 1.553 57.669 56.100 0.025 0.000 0.968 174 R CB -0.475 29.838 30.300 0.022 0.000 0.863 174 R HN 0.382 nan 8.270 nan 0.000 0.444 175 A N 0.196 123.028 122.820 0.019 0.000 2.125 175 A HA -0.072 4.249 4.320 0.001 0.000 0.219 175 A C 2.068 179.667 177.584 0.024 0.000 1.156 175 A CA 1.159 53.209 52.037 0.022 0.000 0.671 175 A CB 0.020 19.033 19.000 0.021 0.000 0.794 175 A HN 0.131 nan 8.150 nan 0.000 0.459 176 V N -0.974 118.954 119.914 0.023 0.000 2.627 176 V HA -0.002 4.119 4.120 0.001 0.000 0.239 176 V C 2.336 178.444 176.094 0.023 0.000 1.077 176 V CA 0.870 63.183 62.300 0.022 0.000 1.103 176 V CB -0.574 31.261 31.823 0.020 0.000 0.802 176 V HN 0.497 nan 8.190 nan 0.000 0.482 177 L N -0.657 120.581 121.223 0.025 0.000 2.083 177 L HA -0.073 4.268 4.340 0.001 0.000 0.209 177 L C 1.437 178.320 176.870 0.022 0.000 1.083 177 L CA 0.847 55.701 54.840 0.024 0.000 0.752 177 L CB -0.418 41.657 42.059 0.027 0.000 0.899 177 L HN 0.489 nan 8.230 nan 0.000 0.433 178 C N 0.000 119.313 119.300 0.022 0.000 2.653 178 C HA 0.000 4.460 4.460 0.001 0.000 0.325 178 C CA 0.000 59.030 59.018 0.021 0.000 1.963 178 C CB 0.000 27.752 27.740 0.020 0.000 2.134 178 C HN 0.000 nan 8.230 nan 0.000 0.568