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 2vrw_1_A DATA FIRST_RESID 1 DATA SEQUENCE MQAIKCVVVG DGAVGKTCLL ISYTTNAFPG EYIPTVFDNY SANVMVDGKP DATA SEQUENCE VNLGLWDTAG QEDYDRLRPL SYPQTDVFLI CFSLVSPASF ENVRAKWYPE DATA SEQUENCE VRHHCPNTPI ILVGTKLDLR DDKDTIEKLK EKKLTPITYP QGLAMAKEIG DATA SEQUENCE AVKYLECSAL TQRGLKTVFD EAIRAVL 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 M HA 0.000 nan 4.480 nan 0.000 0.227 1 M C 0.000 176.310 176.300 0.017 0.000 1.140 1 M CA 0.000 55.309 55.300 0.015 0.000 0.988 1 M CB 0.000 32.607 32.600 0.011 0.000 1.302 2 Q N 1.830 121.642 119.800 0.021 0.000 2.235 2 Q HA 0.774 5.113 4.340 -0.001 0.000 0.250 2 Q C -0.115 175.904 176.000 0.031 0.000 0.909 2 Q CA -0.175 55.642 55.803 0.023 0.000 0.910 2 Q CB 1.663 30.413 28.738 0.020 0.000 1.223 2 Q HN 0.756 nan 8.270 nan 0.000 0.432 3 A N 6.107 128.949 122.820 0.035 0.000 2.666 3 A HA 0.268 4.587 4.320 -0.001 0.000 0.312 3 A C -0.297 177.322 177.584 0.058 0.000 1.471 3 A CA -0.544 51.524 52.037 0.052 0.000 1.134 3 A CB -0.188 18.847 19.000 0.058 0.000 1.129 3 A HN 0.673 nan 8.150 nan 0.000 0.539 4 I N 2.282 122.888 120.570 0.060 0.000 2.436 4 I HA 0.060 4.230 4.170 -0.001 0.000 0.289 4 I C 0.777 176.931 176.117 0.062 0.000 1.083 4 I CA 0.396 61.724 61.300 0.046 0.000 1.372 4 I CB 0.390 38.420 38.000 0.050 0.000 1.408 4 I HN 0.603 nan 8.210 nan 0.000 0.516 5 K N 6.447 126.848 120.400 0.003 0.000 2.284 5 K HA 0.223 4.542 4.320 -0.001 0.000 0.287 5 K C -0.828 175.698 176.600 -0.123 0.000 1.081 5 K CA -0.317 55.943 56.287 -0.044 0.000 0.910 5 K CB 0.656 33.035 32.500 -0.201 0.000 1.088 5 K HN 0.722 nan 8.250 nan 0.000 0.478 6 C N 5.690 124.990 119.300 0.000 0.000 2.281 6 C HA 0.550 5.009 4.460 -0.001 0.000 0.323 6 C C -0.697 174.300 174.990 0.012 0.000 1.270 6 C CA -0.522 58.483 59.018 -0.021 0.000 1.559 6 C CB 0.037 27.850 27.740 0.122 0.000 2.239 6 C HN 0.607 nan 8.230 nan 0.000 0.488 7 V N 7.043 126.857 119.914 -0.166 0.000 2.459 7 V HA 0.468 4.588 4.120 -0.001 0.000 0.295 7 V C -0.116 176.042 176.094 0.107 0.000 1.029 7 V CA -0.427 61.863 62.300 -0.018 0.000 0.874 7 V CB 1.759 33.488 31.823 -0.155 0.000 0.985 7 V HN 0.706 nan 8.190 nan 0.000 0.438 8 V N 6.066 126.075 119.914 0.158 0.000 2.350 8 V HA 0.562 4.681 4.120 -0.001 0.000 0.276 8 V C -0.002 176.116 176.094 0.041 0.000 1.028 8 V CA -0.381 61.970 62.300 0.084 0.000 0.860 8 V CB 1.491 33.345 31.823 0.052 0.000 0.990 8 V HN 0.751 nan 8.190 nan 0.000 0.453 9 V N 2.327 122.210 119.914 -0.053 0.000 3.046 9 V HA 1.165 5.284 4.120 -0.001 0.000 0.316 9 V C 0.071 175.813 176.094 -0.586 0.000 1.104 9 V CA 0.035 62.151 62.300 -0.307 0.000 1.006 9 V CB 1.619 33.275 31.823 -0.278 0.000 1.058 9 V HN 1.425 nan 8.190 nan 0.000 0.440 10 G N 1.128 109.219 108.800 -1.181 0.000 2.361 10 G HA2 0.266 4.226 3.960 -0.001 0.000 0.305 10 G HA3 0.266 4.226 3.960 -0.001 0.000 0.305 10 G C -1.649 172.939 174.900 -0.521 0.000 1.367 10 G CA -0.583 43.865 45.100 -1.087 0.000 0.951 10 G HN 0.948 nan 8.290 nan 0.000 0.615 11 D N 0.046 120.498 120.400 0.086 0.000 2.419 11 D HA 0.452 5.091 4.640 -0.001 0.000 0.236 11 D C 1.344 177.722 176.300 0.130 0.000 1.165 11 D CA 1.304 55.484 54.000 0.301 0.000 0.882 11 D CB 0.654 41.646 40.800 0.320 0.000 1.201 11 D HN 0.795 nan 8.370 nan 0.000 0.443 12 G N 0.064 108.953 108.800 0.147 0.000 2.484 12 G HA2 0.334 4.293 3.960 -0.001 0.000 0.235 12 G HA3 0.334 4.293 3.960 -0.001 0.000 0.235 12 G C 0.673 175.619 174.900 0.076 0.000 1.282 12 G CA 0.123 45.280 45.100 0.094 0.000 0.857 12 G HN 0.939 nan 8.290 nan 0.000 0.571 13 A N -0.241 122.610 122.820 0.051 0.000 2.847 13 A HA -0.190 4.129 4.320 -0.001 0.000 0.263 13 A C 1.692 179.299 177.584 0.038 0.000 1.391 13 A CA 1.917 53.978 52.037 0.039 0.000 0.866 13 A CB -2.128 16.898 19.000 0.045 0.000 1.057 13 A HN 2.275 nan 8.150 nan 0.000 0.673 14 V N -3.213 116.723 119.914 0.035 0.000 3.623 14 V HA 0.531 4.650 4.120 -0.001 0.000 0.271 14 V C 1.662 177.745 176.094 -0.019 0.000 1.248 14 V CA 1.027 63.339 62.300 0.020 0.000 1.156 14 V CB -0.519 31.326 31.823 0.036 0.000 0.870 14 V HN 2.491 nan 8.190 nan 0.000 0.453 15 G N 0.949 109.740 108.800 -0.016 0.000 2.171 15 G HA2 -0.269 3.691 3.960 -0.001 0.000 0.238 15 G HA3 -0.269 3.691 3.960 -0.001 0.000 0.238 15 G C 0.563 175.437 174.900 -0.044 0.000 1.039 15 G CA 0.585 45.668 45.100 -0.029 0.000 0.759 15 G HN 0.534 nan 8.290 nan 0.000 0.501 16 K N -0.680 119.694 120.400 -0.043 0.000 2.032 16 K HA -0.120 4.200 4.320 -0.001 0.000 0.209 16 K C 2.643 179.198 176.600 -0.076 0.000 1.048 16 K CA 1.995 58.248 56.287 -0.057 0.000 0.927 16 K CB -0.314 32.158 32.500 -0.046 0.000 0.712 16 K HN 0.413 nan 8.250 nan 0.000 0.441 17 T N 1.089 115.613 114.554 -0.049 0.000 2.708 17 T HA -0.167 4.183 4.350 -0.001 0.000 0.266 17 T C 2.236 176.886 174.700 -0.083 0.000 1.037 17 T CA 1.373 63.441 62.100 -0.053 0.000 1.146 17 T CB -0.545 68.334 68.868 0.018 0.000 0.865 17 T HN 0.304 nan 8.240 nan 0.000 0.435 18 C N 1.103 120.370 119.300 -0.054 0.000 2.413 18 C HA -0.002 4.458 4.460 -0.001 0.000 0.276 18 C C 2.666 177.631 174.990 -0.041 0.000 1.248 18 C CA 0.310 59.305 59.018 -0.039 0.000 1.742 18 C CB -1.491 26.232 27.740 -0.027 0.000 2.017 18 C HN 0.553 nan 8.230 nan 0.000 0.481 19 L N 0.197 121.389 121.223 -0.051 0.000 2.017 19 L HA -0.127 4.212 4.340 -0.001 0.000 0.208 19 L C 2.441 179.295 176.870 -0.027 0.000 1.073 19 L CA 1.681 56.514 54.840 -0.011 0.000 0.745 19 L CB -0.322 41.729 42.059 -0.014 0.000 0.894 19 L HN 0.319 nan 8.230 nan 0.000 0.432 20 L N -0.471 120.627 121.223 -0.207 0.000 2.056 20 L HA -0.222 4.117 4.340 -0.001 0.000 0.207 20 L C 2.480 179.089 176.870 -0.435 0.000 1.078 20 L CA 1.321 55.848 54.840 -0.521 0.000 0.749 20 L CB -0.390 40.909 42.059 -1.266 0.000 0.901 20 L HN 0.280 nan 8.230 nan 0.000 0.433 21 I N -1.084 119.338 120.570 -0.246 0.000 2.179 21 I HA -0.308 3.861 4.170 -0.001 0.000 0.242 21 I C 2.833 178.920 176.117 -0.050 0.000 1.088 21 I CA 1.363 62.640 61.300 -0.037 0.000 1.357 21 I CB -0.270 37.749 38.000 0.031 0.000 1.051 21 I HN 0.204 nan 8.210 nan 0.000 0.409 22 S N -0.059 115.630 115.700 -0.019 0.000 2.368 22 S HA -0.262 4.208 4.470 -0.001 0.000 0.225 22 S C 2.160 176.769 174.600 0.016 0.000 1.030 22 S CA 1.405 59.619 58.200 0.024 0.000 0.999 22 S CB -0.391 62.854 63.200 0.074 0.000 0.844 22 S HN 0.487 nan 8.310 nan 0.000 0.459 23 Y N 2.465 122.687 120.300 -0.129 0.000 2.163 23 Y HA -0.104 4.446 4.550 -0.001 0.000 0.288 23 Y C 2.781 178.535 175.900 -0.242 0.000 1.136 23 Y CA 2.343 60.329 58.100 -0.191 0.000 1.147 23 Y CB -1.099 37.132 38.460 -0.382 0.000 0.987 23 Y HN 0.479 nan 8.280 nan 0.000 0.509 24 T N -4.359 109.968 114.554 -0.379 0.000 2.904 24 T HA -0.123 4.227 4.350 -0.001 0.000 0.267 24 T C 1.857 176.297 174.700 -0.433 0.000 1.059 24 T CA 1.650 63.410 62.100 -0.566 0.000 1.137 24 T CB -0.825 67.597 68.868 -0.744 0.000 0.879 24 T HN 0.322 nan 8.240 nan 0.000 0.467 25 T N 0.021 114.410 114.554 -0.274 0.000 3.060 25 T HA 0.209 4.559 4.350 -0.001 0.000 0.249 25 T C 0.988 175.598 174.700 -0.150 0.000 1.079 25 T CA 0.591 62.584 62.100 -0.178 0.000 1.013 25 T CB -0.633 68.164 68.868 -0.119 0.000 0.975 25 T HN 0.623 nan 8.240 nan 0.000 0.518 26 N N 0.271 118.870 118.700 -0.168 0.000 2.858 26 N HA -0.216 4.524 4.740 -0.001 0.000 0.221 26 N C 0.375 175.856 175.510 -0.050 0.000 0.175 26 N CA 1.435 54.420 53.050 -0.109 0.000 4.001 26 N CB -1.472 36.955 38.487 -0.100 0.000 0.946 26 N HN 0.534 nan 8.380 nan 0.000 0.234 27 A N 0.694 123.464 122.820 -0.084 0.000 2.466 27 A HA 0.382 4.701 4.320 -0.001 0.000 0.238 27 A C 0.064 177.600 177.584 -0.079 0.000 1.074 27 A CA 0.272 52.232 52.037 -0.129 0.000 0.774 27 A CB -0.388 18.460 19.000 -0.253 0.000 1.015 27 A HN 0.461 nan 8.150 nan 0.000 0.498 28 F N 1.282 121.225 119.950 -0.011 0.000 2.504 28 F HA 0.422 4.949 4.527 0.000 0.000 0.369 28 F C -1.355 174.441 175.800 -0.005 0.000 1.082 28 F CA -2.342 55.652 58.000 -0.009 0.000 1.216 28 F CB -0.528 38.469 39.000 -0.006 0.000 1.108 28 F HN 0.378 nan 8.300 nan 0.000 0.554 29 P HA -0.062 nan 4.420 nan 0.000 0.219 29 P C 0.852 178.181 177.300 0.049 0.000 1.145 29 P CA 1.839 64.955 63.100 0.027 0.000 0.813 29 P CB -0.349 31.374 31.700 0.037 0.000 0.771 30 G N -0.564 108.351 108.800 0.191 0.000 2.500 30 G HA2 -0.196 3.763 3.960 -0.001 0.000 0.209 30 G HA3 -0.196 3.763 3.960 -0.001 0.000 0.209 30 G C 0.501 175.531 174.900 0.217 0.000 1.283 30 G CA 0.002 45.243 45.100 0.234 0.000 0.960 30 G HN 0.161 nan 8.290 nan 0.000 0.528 31 E N -0.976 119.335 120.200 0.185 0.000 2.208 31 E HA -0.016 4.334 4.350 -0.001 0.000 0.193 31 E C 0.560 177.255 176.600 0.159 0.000 0.988 31 E CA 0.790 57.277 56.400 0.146 0.000 0.828 31 E CB 0.211 29.986 29.700 0.126 0.000 0.763 31 E HN 0.395 nan 8.360 nan 0.000 0.478 32 Y N 1.182 121.515 120.300 0.055 0.000 2.383 32 Y HA 0.248 4.797 4.550 -0.001 0.000 0.344 32 Y C -0.554 175.376 175.900 0.049 0.000 0.986 32 Y CA -0.849 57.277 58.100 0.044 0.000 1.175 32 Y CB 0.233 38.712 38.460 0.032 0.000 1.152 32 Y HN -0.212 nan 8.280 nan 0.000 0.511 33 I N 9.919 130.198 120.570 -0.484 0.000 2.312 33 I HA 0.282 4.452 4.170 -0.001 0.000 0.291 33 I C -2.050 173.622 176.117 -0.741 0.000 1.031 33 I CA -1.890 59.162 61.300 -0.414 0.000 1.293 33 I CB 0.462 38.333 38.000 -0.214 0.000 1.403 33 I HN 0.569 nan 8.210 nan 0.000 0.484 34 P HA 0.102 nan 4.420 nan 0.000 0.269 34 P C 0.623 177.841 177.300 -0.136 0.000 1.209 34 P CA -0.081 62.867 63.100 -0.253 0.000 0.776 34 P CB 0.566 32.274 31.700 0.012 0.000 0.876 35 T N 0.057 114.583 114.554 -0.046 0.000 2.942 35 T HA 0.037 4.387 4.350 -0.001 0.000 0.265 35 T C 0.740 175.475 174.700 0.058 0.000 1.062 35 T CA 0.774 62.881 62.100 0.011 0.000 1.139 35 T CB 0.080 68.977 68.868 0.048 0.000 0.883 35 T HN 0.138 nan 8.240 nan 0.000 0.468 36 V N 2.329 122.288 119.914 0.074 0.000 2.370 36 V HA 0.467 4.587 4.120 -0.001 0.000 0.283 36 V C -0.972 175.201 176.094 0.131 0.000 1.023 36 V CA -1.063 61.290 62.300 0.088 0.000 0.857 36 V CB 1.082 32.936 31.823 0.051 0.000 0.985 36 V HN 0.339 nan 8.190 nan 0.000 0.443 37 F N 4.606 124.557 119.950 0.001 0.000 2.375 37 F HA 0.533 5.060 4.527 -0.000 0.000 0.361 37 F C 0.168 175.961 175.800 -0.011 0.000 1.117 37 F CA -0.671 57.325 58.000 -0.006 0.000 1.037 37 F CB 0.761 39.760 39.000 -0.002 0.000 1.192 37 F HN 0.466 nan 8.300 nan 0.000 0.452 38 D N 4.182 124.266 120.400 -0.526 0.000 2.313 38 D HA 0.082 4.721 4.640 -0.001 0.000 0.247 38 D C -0.191 175.663 176.300 -0.743 0.000 1.094 38 D CA -0.064 53.658 54.000 -0.463 0.000 0.925 38 D CB 0.659 41.282 40.800 -0.295 0.000 1.188 38 D HN 0.453 nan 8.370 nan 0.000 0.430 39 N N 0.946 119.353 118.700 -0.489 0.000 2.219 39 N HA -0.120 4.619 4.740 -0.001 0.000 0.263 39 N C -0.674 174.645 175.510 -0.318 0.000 1.269 39 N CA 0.710 53.483 53.050 -0.461 0.000 0.831 39 N CB -0.027 38.063 38.487 -0.663 0.000 1.059 39 N HN 0.377 nan 8.380 nan 0.000 0.475 40 Y N 0.170 120.311 120.300 -0.265 0.000 2.462 40 Y HA 0.451 5.001 4.550 -0.001 0.000 0.346 40 Y C -0.393 175.501 175.900 -0.010 0.000 0.976 40 Y CA -0.753 57.265 58.100 -0.136 0.000 1.044 40 Y CB 1.679 40.143 38.460 0.007 0.000 1.230 40 Y HN 0.434 nan 8.280 nan 0.000 0.455 41 S N 4.040 119.474 115.700 -0.443 0.000 2.614 41 S HA 0.933 5.402 4.470 -0.001 0.000 0.288 41 S C -1.599 172.775 174.600 -0.377 0.000 1.137 41 S CA 0.100 58.157 58.200 -0.238 0.000 0.992 41 S CB 0.582 63.687 63.200 -0.158 0.000 1.026 41 S HN 1.176 nan 8.310 nan 0.000 0.486 42 A N 3.967 126.714 122.820 -0.123 0.000 2.608 42 A HA 0.691 5.011 4.320 -0.001 0.000 0.292 42 A C -1.420 176.177 177.584 0.022 0.000 1.066 42 A CA -0.964 51.031 52.037 -0.071 0.000 0.676 42 A CB 0.966 19.971 19.000 0.008 0.000 1.277 42 A HN 0.693 nan 8.150 nan 0.000 0.413 43 N N 0.032 118.738 118.700 0.011 0.000 2.470 43 N HA 0.473 5.212 4.740 -0.001 0.000 0.268 43 N C -0.664 174.874 175.510 0.047 0.000 1.136 43 N CA 0.194 53.262 53.050 0.029 0.000 0.961 43 N CB 1.197 39.692 38.487 0.013 0.000 1.067 43 N HN 0.422 nan 8.380 nan 0.000 0.468 44 V N 3.213 123.167 119.914 0.068 0.000 2.628 44 V HA 0.402 4.521 4.120 -0.001 0.000 0.306 44 V C -0.039 176.097 176.094 0.069 0.000 1.045 44 V CA -0.834 61.515 62.300 0.083 0.000 0.905 44 V CB 1.872 33.780 31.823 0.143 0.000 0.997 44 V HN 0.526 nan 8.190 nan 0.000 0.436 45 M N 4.507 124.144 119.600 0.061 0.000 2.084 45 M HA 0.462 4.942 4.480 -0.001 0.000 0.351 45 M C -0.844 175.494 176.300 0.063 0.000 1.240 45 M CA -0.172 55.159 55.300 0.052 0.000 1.083 45 M CB 0.965 33.588 32.600 0.038 0.000 1.593 45 M HN 0.388 nan 8.290 nan 0.000 0.463 46 V N 3.725 123.675 119.914 0.060 0.000 2.531 46 V HA 0.294 4.413 4.120 -0.001 0.000 0.301 46 V C -0.166 175.955 176.094 0.044 0.000 1.034 46 V CA -0.876 61.459 62.300 0.060 0.000 0.865 46 V CB 1.837 33.701 31.823 0.069 0.000 0.995 46 V HN 0.869 nan 8.190 nan 0.000 0.424 47 D N 4.127 124.551 120.400 0.039 0.000 2.686 47 D HA -0.203 4.436 4.640 -0.001 0.000 0.235 47 D C 1.347 177.664 176.300 0.027 0.000 1.160 47 D CA 1.705 55.724 54.000 0.031 0.000 0.645 47 D CB -1.037 39.780 40.800 0.029 0.000 1.039 47 D HN 1.498 nan 8.370 nan 0.000 0.423 48 G N -0.765 108.052 108.800 0.027 0.000 2.179 48 G HA2 -0.361 3.599 3.960 -0.001 0.000 0.260 48 G HA3 -0.361 3.599 3.960 -0.001 0.000 0.260 48 G C 0.274 175.188 174.900 0.023 0.000 0.977 48 G CA 0.793 45.907 45.100 0.023 0.000 0.641 48 G HN 0.511 nan 8.290 nan 0.000 0.533 49 K N 1.205 121.622 120.400 0.027 0.000 2.324 49 K HA 0.505 4.824 4.320 -0.001 0.000 0.253 49 K C -2.734 173.884 176.600 0.031 0.000 0.932 49 K CA -2.034 54.269 56.287 0.026 0.000 0.799 49 K CB 2.989 35.504 32.500 0.025 0.000 1.154 49 K HN 0.018 nan 8.250 nan 0.000 0.425 50 P HA 0.079 nan 4.420 nan 0.000 0.276 50 P C -0.742 176.579 177.300 0.035 0.000 1.230 50 P CA -0.425 62.693 63.100 0.031 0.000 0.776 50 P CB 0.902 32.615 31.700 0.022 0.000 0.888 51 V N -0.178 119.763 119.914 0.045 0.000 2.686 51 V HA 0.503 4.623 4.120 -0.001 0.000 0.306 51 V C -0.290 175.838 176.094 0.056 0.000 1.065 51 V CA -1.104 61.226 62.300 0.050 0.000 0.894 51 V CB 1.704 33.563 31.823 0.060 0.000 1.004 51 V HN 0.375 nan 8.190 nan 0.000 0.424 52 N N 3.566 122.295 118.700 0.048 0.000 2.402 52 N HA 0.355 5.095 4.740 -0.001 0.000 0.252 52 N C -0.911 174.643 175.510 0.074 0.000 1.118 52 N CA -0.176 52.902 53.050 0.048 0.000 0.945 52 N CB 0.947 39.453 38.487 0.031 0.000 1.147 52 N HN 0.874 nan 8.380 nan 0.000 0.495 53 L N 3.410 124.693 121.223 0.100 0.000 2.265 53 L HA 0.662 5.001 4.340 -0.001 0.000 0.289 53 L C 0.334 177.309 176.870 0.175 0.000 1.033 53 L CA -0.479 54.449 54.840 0.146 0.000 0.814 53 L CB 1.053 43.223 42.059 0.185 0.000 1.203 53 L HN 0.539 nan 8.230 nan 0.000 0.423 54 G N 6.367 115.288 108.800 0.202 0.000 2.335 54 G HA2 0.576 4.535 3.960 -0.001 0.000 0.316 54 G HA3 0.576 4.535 3.960 -0.001 0.000 0.316 54 G C -1.123 174.022 174.900 0.408 0.000 1.129 54 G CA -0.515 44.754 45.100 0.281 0.000 0.899 54 G HN 0.575 nan 8.290 nan 0.000 0.448 55 L N 1.744 123.233 121.223 0.445 0.000 2.341 55 L HA 0.558 4.898 4.340 -0.001 0.000 0.278 55 L C -1.112 176.118 176.870 0.599 0.000 1.005 55 L CA -0.855 54.295 54.840 0.517 0.000 0.818 55 L CB 2.097 44.425 42.059 0.447 0.000 1.259 55 L HN 0.456 nan 8.230 nan 0.000 0.418 56 W N 1.762 123.218 121.300 0.261 0.000 2.600 56 W HA 0.372 5.031 4.660 -0.001 0.000 0.325 56 W C -0.144 176.512 176.519 0.228 0.000 1.034 56 W CA -0.541 56.951 57.345 0.245 0.000 1.226 56 W CB 1.424 30.971 29.460 0.146 0.000 1.379 56 W HN 0.287 nan 8.180 nan 0.000 0.466 57 D N 0.527 121.203 120.400 0.460 0.000 2.294 57 D HA 0.352 4.991 4.640 -0.001 0.000 0.250 57 D C 0.905 177.372 176.300 0.279 0.000 1.058 57 D CA -0.087 54.095 54.000 0.304 0.000 0.950 57 D CB 1.632 42.628 40.800 0.326 0.000 1.158 57 D HN 0.397 nan 8.370 nan 0.000 0.453 58 T N -0.972 113.698 114.554 0.193 0.000 3.091 58 T HA 0.471 4.821 4.350 -0.001 0.000 0.277 58 T C 0.676 175.459 174.700 0.139 0.000 0.996 58 T CA -0.192 62.016 62.100 0.181 0.000 0.897 58 T CB 0.038 69.003 68.868 0.161 0.000 1.109 58 T HN 0.446 nan 8.240 nan 0.000 0.534 59 A N 0.819 123.712 122.820 0.121 0.000 2.566 59 A HA 0.508 4.827 4.320 -0.001 0.000 0.245 59 A C 1.738 179.400 177.584 0.130 0.000 1.056 59 A CA 0.627 52.728 52.037 0.108 0.000 0.757 59 A CB -1.067 17.988 19.000 0.092 0.000 0.979 59 A HN 1.556 nan 8.150 nan 0.000 0.508 60 G N 1.609 110.496 108.800 0.145 0.000 2.232 60 G HA2 -0.274 3.686 3.960 -0.001 0.000 0.226 60 G HA3 -0.274 3.686 3.960 -0.001 0.000 0.226 60 G C 0.741 175.801 174.900 0.267 0.000 0.996 60 G CA 0.666 45.876 45.100 0.183 0.000 0.626 60 G HN 0.760 nan 8.290 nan 0.000 0.509 61 Q N 0.428 120.373 119.800 0.241 0.000 2.408 61 Q HA 0.130 4.469 4.340 -0.001 0.000 0.205 61 Q C 2.281 178.456 176.000 0.292 0.000 0.919 61 Q CA 0.823 56.803 55.803 0.295 0.000 0.932 61 Q CB 0.041 28.906 28.738 0.212 0.000 1.058 61 Q HN 0.728 nan 8.270 nan 0.000 0.517 62 E N 1.028 121.377 120.200 0.247 0.000 2.160 62 E HA -0.218 4.131 4.350 -0.001 0.000 0.195 62 E C 0.397 177.065 176.600 0.114 0.000 0.991 62 E CA 1.161 57.756 56.400 0.326 0.000 0.810 62 E CB -0.166 29.777 29.700 0.406 0.000 0.742 62 E HN 0.314 nan 8.360 nan 0.000 0.466 63 D N -0.259 120.028 120.400 -0.188 0.000 2.340 63 D HA 0.032 4.671 4.640 -0.001 0.000 0.220 63 D C -0.446 175.427 176.300 -0.712 0.000 1.039 63 D CA 0.216 53.911 54.000 -0.508 0.000 0.866 63 D CB -0.160 40.217 40.800 -0.706 0.000 0.913 63 D HN 0.290 nan 8.370 nan 0.000 0.523 64 Y N 1.406 121.752 120.300 0.076 0.000 2.712 64 Y HA 0.112 4.661 4.550 -0.000 0.000 0.328 64 Y C 1.289 177.214 175.900 0.040 0.000 0.995 64 Y CA -1.045 57.085 58.100 0.049 0.000 1.283 64 Y CB 0.929 39.417 38.460 0.047 0.000 1.092 64 Y HN -0.186 nan 8.280 nan 0.000 0.519 65 D N 1.048 121.514 120.400 0.110 0.000 2.178 65 D HA -0.163 4.476 4.640 -0.001 0.000 0.201 65 D C 1.393 177.739 176.300 0.076 0.000 0.980 65 D CA 1.175 55.215 54.000 0.067 0.000 0.842 65 D CB 0.305 41.122 40.800 0.027 0.000 0.948 65 D HN 0.312 nan 8.370 nan 0.000 0.472 66 R N -0.086 120.467 120.500 0.088 0.000 2.246 66 R HA 0.276 4.615 4.340 -0.001 0.000 0.199 66 R C 2.376 178.700 176.300 0.040 0.000 0.984 66 R CA 0.044 56.183 56.100 0.064 0.000 1.015 66 R CB -0.304 30.033 30.300 0.061 0.000 0.930 66 R HN 0.353 nan 8.270 nan 0.000 0.475 67 L N -0.680 120.581 121.223 0.063 0.000 2.286 67 L HA 0.184 4.523 4.340 -0.001 0.000 0.203 67 L C 2.473 179.336 176.870 -0.011 0.000 1.068 67 L CA 0.190 55.052 54.840 0.036 0.000 0.811 67 L CB -0.361 41.737 42.059 0.066 0.000 0.989 67 L HN 0.002 nan 8.230 nan 0.000 0.467 68 R N 0.944 121.458 120.500 0.023 0.000 2.191 68 R HA -0.230 4.110 4.340 -0.001 0.000 0.248 68 R C -0.714 175.315 176.300 -0.452 0.000 1.127 68 R CA 2.580 58.650 56.100 -0.050 0.000 0.943 68 R CB -1.254 29.095 30.300 0.082 0.000 0.891 68 R HN 0.237 nan 8.270 nan 0.000 0.439 69 P HA -0.061 nan 4.420 nan 0.000 0.230 69 P C 0.659 177.569 177.300 -0.649 0.000 1.158 69 P CA 0.897 63.377 63.100 -1.034 0.000 0.769 69 P CB 0.020 31.289 31.700 -0.718 0.000 0.807 70 L N -1.165 119.861 121.223 -0.328 0.000 2.191 70 L HA -0.146 4.193 4.340 -0.001 0.000 0.212 70 L C 2.077 178.883 176.870 -0.106 0.000 1.103 70 L CA 1.322 56.079 54.840 -0.139 0.000 0.769 70 L CB -0.899 41.136 42.059 -0.040 0.000 0.908 70 L HN -0.004 nan 8.230 nan 0.000 0.438 71 S N -1.417 114.187 115.700 -0.161 0.000 2.481 71 S HA -0.090 4.379 4.470 -0.001 0.000 0.231 71 S C 1.670 176.268 174.600 -0.003 0.000 0.996 71 S CA 0.593 58.779 58.200 -0.024 0.000 0.942 71 S CB -0.136 63.143 63.200 0.132 0.000 0.768 71 S HN 0.353 nan 8.310 nan 0.000 0.520 72 Y N 1.043 121.332 120.300 -0.018 0.000 2.269 72 Y HA 0.213 4.762 4.550 -0.001 0.000 0.294 72 Y C -1.740 174.155 175.900 -0.008 0.000 1.120 72 Y CA -1.680 56.467 58.100 0.078 0.000 1.159 72 Y CB -2.243 36.304 38.460 0.145 0.000 1.024 72 Y HN 0.116 nan 8.280 nan 0.000 0.532 73 P HA 0.016 nan 4.420 nan 0.000 0.264 73 P C -0.077 177.193 177.300 -0.051 0.000 1.183 73 P CA 0.866 63.996 63.100 0.050 0.000 0.763 73 P CB 0.353 32.075 31.700 0.036 0.000 0.807 74 Q N -1.298 118.478 119.800 -0.041 0.000 2.460 74 Q HA -0.154 4.186 4.340 -0.001 0.000 0.248 74 Q C -0.300 175.599 176.000 -0.169 0.000 0.847 74 Q CA 1.270 57.024 55.803 -0.081 0.000 1.214 74 Q CB -2.933 25.767 28.738 -0.064 0.000 1.523 74 Q HN 0.457 nan 8.270 nan 0.000 0.602 75 T N 0.425 114.842 114.554 -0.229 0.000 2.901 75 T HA 0.089 4.438 4.350 -0.001 0.000 0.301 75 T C 0.941 175.468 174.700 -0.288 0.000 1.012 75 T CA -0.093 61.761 62.100 -0.410 0.000 1.135 75 T CB 0.641 69.037 68.868 -0.787 0.000 0.936 75 T HN 0.096 nan 8.240 nan 0.000 0.539 76 D N 1.163 121.411 120.400 -0.254 0.000 2.301 76 D HA 0.134 4.773 4.640 -0.001 0.000 0.206 76 D C 0.412 176.629 176.300 -0.138 0.000 0.979 76 D CA 0.620 54.535 54.000 -0.140 0.000 0.874 76 D CB 0.670 41.422 40.800 -0.080 0.000 0.968 76 D HN 0.275 nan 8.370 nan 0.000 0.510 77 V N 0.514 120.285 119.914 -0.238 0.000 2.924 77 V HA 0.322 4.441 4.120 -0.001 0.000 0.300 77 V C -1.866 174.049 176.094 -0.297 0.000 1.227 77 V CA -0.772 61.433 62.300 -0.158 0.000 0.954 77 V CB 1.845 33.633 31.823 -0.058 0.000 1.055 77 V HN -0.189 nan 8.190 nan 0.000 0.429 78 F N 5.788 125.710 119.950 -0.047 0.000 2.422 78 F HA 0.637 5.163 4.527 -0.001 0.000 0.333 78 F C 0.216 175.978 175.800 -0.062 0.000 1.095 78 F CA -0.662 57.302 58.000 -0.060 0.000 1.038 78 F CB 1.756 40.706 39.000 -0.084 0.000 1.156 78 F HN 0.255 nan 8.300 nan 0.000 0.483 79 L N 5.173 126.461 121.223 0.108 0.000 2.262 79 L HA 0.443 4.782 4.340 -0.001 0.000 0.288 79 L C -0.496 176.395 176.870 0.035 0.000 1.035 79 L CA -0.362 54.484 54.840 0.010 0.000 0.820 79 L CB 0.726 42.717 42.059 -0.113 0.000 1.204 79 L HN 0.512 nan 8.230 nan 0.000 0.424 80 I N 2.836 123.435 120.570 0.049 0.000 2.312 80 I HA 0.227 4.396 4.170 -0.001 0.000 0.291 80 I C -0.176 175.978 176.117 0.062 0.000 1.031 80 I CA -0.151 61.167 61.300 0.029 0.000 1.293 80 I CB 1.072 39.121 38.000 0.081 0.000 1.403 80 I HN 0.615 nan 8.210 nan 0.000 0.484 81 C N 6.703 125.999 119.300 -0.006 0.000 2.435 81 C HA 0.750 5.209 4.460 -0.001 0.000 0.333 81 C C -0.191 174.897 174.990 0.164 0.000 1.202 81 C CA -0.665 58.362 59.018 0.015 0.000 1.830 81 C CB 0.783 28.470 27.740 -0.089 0.000 2.326 81 C HN 0.697 nan 8.230 nan 0.000 0.507 82 F N 0.038 120.036 119.950 0.079 0.000 2.626 82 F HA 0.733 5.258 4.527 -0.003 0.000 0.311 82 F C -0.329 175.534 175.800 0.105 0.000 1.088 82 F CA -0.726 57.354 58.000 0.132 0.000 0.949 82 F CB 1.039 40.193 39.000 0.256 0.000 1.322 82 F HN 0.444 nan 8.300 nan 0.000 0.461 83 S N 2.080 117.858 115.700 0.130 0.000 2.537 83 S HA 0.378 4.848 4.470 -0.001 0.000 0.275 83 S C 0.712 175.377 174.600 0.109 0.000 1.272 83 S CA -0.709 57.492 58.200 0.002 0.000 1.050 83 S CB 0.692 63.927 63.200 0.059 0.000 0.961 83 S HN 0.816 nan 8.310 nan 0.000 0.496 84 L N 4.315 125.514 121.223 -0.040 0.000 2.362 84 L HA -0.005 4.334 4.340 -0.001 0.000 0.219 84 L C 1.581 178.499 176.870 0.080 0.000 1.134 84 L CA 0.637 55.520 54.840 0.072 0.000 0.807 84 L CB -0.325 41.734 42.059 -0.000 0.000 0.927 84 L HN 0.777 nan 8.230 nan 0.000 0.447 85 V N -5.403 114.547 119.914 0.060 0.000 3.177 85 V HA 0.252 4.371 4.120 -0.001 0.000 0.342 85 V C 0.477 176.615 176.094 0.072 0.000 1.379 85 V CA -0.230 62.100 62.300 0.050 0.000 1.191 85 V CB 0.291 32.129 31.823 0.025 0.000 1.167 85 V HN 0.185 nan 8.190 nan 0.000 0.471 86 S N 0.996 116.769 115.700 0.122 0.000 2.496 86 S HA 0.544 5.013 4.470 -0.001 0.000 0.221 86 S C -1.863 172.848 174.600 0.185 0.000 1.260 86 S CA -0.763 57.519 58.200 0.136 0.000 1.181 86 S CB 1.742 65.026 63.200 0.139 0.000 1.136 86 S HN 0.240 nan 8.310 nan 0.000 0.467 87 P HA -0.099 nan 4.420 nan 0.000 0.217 87 P C 1.493 178.897 177.300 0.174 0.000 1.148 87 P CA 1.440 64.630 63.100 0.150 0.000 0.828 87 P CB 0.149 31.901 31.700 0.087 0.000 0.783 88 A N 0.130 123.029 122.820 0.132 0.000 1.908 88 A HA -0.221 4.099 4.320 -0.001 0.000 0.218 88 A C 2.412 180.082 177.584 0.143 0.000 1.181 88 A CA 2.482 54.584 52.037 0.109 0.000 0.627 88 A CB -1.630 17.422 19.000 0.086 0.000 0.818 88 A HN 0.364 nan 8.150 nan 0.000 0.445 89 S N -1.424 114.400 115.700 0.206 0.000 2.402 89 S HA -0.134 4.335 4.470 -0.001 0.000 0.229 89 S C 1.821 176.603 174.600 0.304 0.000 1.021 89 S CA 1.290 59.656 58.200 0.276 0.000 0.974 89 S CB -0.676 62.708 63.200 0.307 0.000 0.800 89 S HN 0.488 nan 8.310 nan 0.000 0.484 90 F N 2.995 122.990 119.950 0.074 0.000 2.102 90 F HA 0.014 4.542 4.527 0.001 0.000 0.298 90 F C 2.452 178.153 175.800 -0.165 0.000 1.105 90 F CA 1.879 59.735 58.000 -0.239 0.000 1.239 90 F CB -0.713 38.063 39.000 -0.373 0.000 0.991 90 F HN 0.247 nan 8.300 nan 0.000 0.474 91 E N 0.551 120.693 120.200 -0.097 0.000 2.110 91 E HA -0.212 4.137 4.350 -0.001 0.000 0.193 91 E C 1.882 178.393 176.600 -0.149 0.000 0.988 91 E CA 1.510 57.804 56.400 -0.176 0.000 0.804 91 E CB -0.557 29.111 29.700 -0.053 0.000 0.745 91 E HN 0.296 nan 8.360 nan 0.000 0.458 92 N N -0.337 118.338 118.700 -0.042 0.000 2.381 92 N HA -0.100 4.639 4.740 -0.001 0.000 0.182 92 N C 1.610 177.131 175.510 0.017 0.000 1.025 92 N CA 0.846 53.872 53.050 -0.039 0.000 0.888 92 N CB -0.018 38.495 38.487 0.044 0.000 0.965 92 N HN 0.087 nan 8.380 nan 0.000 0.438 93 V N 2.041 121.992 119.914 0.063 0.000 2.255 93 V HA -0.277 3.843 4.120 -0.001 0.000 0.247 93 V C 2.494 178.587 176.094 -0.001 0.000 1.051 93 V CA 2.201 64.557 62.300 0.093 0.000 1.018 93 V CB -0.426 31.343 31.823 -0.090 0.000 0.641 93 V HN 0.461 nan 8.190 nan 0.000 0.445 94 R N 1.150 121.553 120.500 -0.162 0.000 2.119 94 R HA 0.093 4.433 4.340 -0.001 0.000 0.222 94 R C 2.080 178.348 176.300 -0.052 0.000 1.088 94 R CA 1.472 57.505 56.100 -0.111 0.000 0.984 94 R CB -0.587 29.581 30.300 -0.219 0.000 0.884 94 R HN 0.368 nan 8.270 nan 0.000 0.447 95 A N 0.501 123.255 122.820 -0.109 0.000 2.021 95 A HA 0.026 4.345 4.320 -0.001 0.000 0.216 95 A C 1.947 179.428 177.584 -0.170 0.000 1.163 95 A CA 1.171 53.134 52.037 -0.123 0.000 0.676 95 A CB -0.057 18.865 19.000 -0.130 0.000 0.818 95 A HN 0.409 nan 8.150 nan 0.000 0.453 96 K N -2.572 117.681 120.400 -0.245 0.000 2.509 96 K HA 0.081 4.400 4.320 -0.001 0.000 0.205 96 K C 1.629 178.011 176.600 -0.364 0.000 1.336 96 K CA 0.068 56.091 56.287 -0.439 0.000 0.912 96 K CB -0.195 31.821 32.500 -0.807 0.000 1.568 96 K HN 0.422 nan 8.250 nan 0.000 0.475 97 W N 0.457 121.754 121.300 -0.006 0.000 2.408 97 W HA -0.104 4.555 4.660 -0.002 0.000 0.311 97 W C 2.218 178.698 176.519 -0.064 0.000 1.190 97 W CA 0.876 58.209 57.345 -0.021 0.000 1.321 97 W CB -0.585 28.878 29.460 0.006 0.000 1.143 97 W HN 0.216 nan 8.180 nan 0.000 0.501 98 Y N 2.571 122.925 120.300 0.090 0.000 2.081 98 Y HA -0.219 4.331 4.550 -0.000 0.000 0.280 98 Y C -0.570 175.301 175.900 -0.048 0.000 1.163 98 Y CA 1.768 59.856 58.100 -0.020 0.000 1.135 98 Y CB -2.040 36.395 38.460 -0.041 0.000 0.970 98 Y HN -0.228 nan 8.280 nan 0.000 0.498 99 P HA -0.208 nan 4.420 nan 0.000 0.217 99 P C 1.222 178.379 177.300 -0.239 0.000 1.150 99 P CA 2.264 65.106 63.100 -0.430 0.000 0.832 99 P CB -0.139 31.440 31.700 -0.201 0.000 0.787 100 E N 0.032 120.167 120.200 -0.108 0.000 2.047 100 E HA -0.110 4.239 4.350 -0.001 0.000 0.191 100 E C 1.996 178.634 176.600 0.063 0.000 0.987 100 E CA 1.024 57.468 56.400 0.072 0.000 0.799 100 E CB -0.404 29.384 29.700 0.147 0.000 0.752 100 E HN -0.106 nan 8.360 nan 0.000 0.449 101 V N 1.442 121.226 119.914 -0.218 0.000 2.295 101 V HA -0.247 3.873 4.120 -0.001 0.000 0.246 101 V C 2.615 178.484 176.094 -0.375 0.000 1.049 101 V CA 1.792 63.739 62.300 -0.588 0.000 1.024 101 V CB -0.577 30.719 31.823 -0.878 0.000 0.648 101 V HN 0.269 nan 8.190 nan 0.000 0.447 102 R N -0.768 119.523 120.500 -0.349 0.000 2.096 102 R HA -0.157 4.182 4.340 -0.001 0.000 0.235 102 R C 2.264 178.477 176.300 -0.146 0.000 1.127 102 R CA 1.652 57.583 56.100 -0.281 0.000 0.968 102 R CB -1.008 28.991 30.300 -0.501 0.000 0.861 102 R HN 0.734 nan 8.270 nan 0.000 0.440 103 H N -0.354 118.596 119.070 -0.200 0.000 2.321 103 H HA -0.111 4.444 4.556 -0.001 0.000 0.300 103 H C 1.581 176.807 175.328 -0.169 0.000 1.087 103 H CA 1.479 57.417 56.048 -0.185 0.000 1.319 103 H CB 0.144 29.777 29.762 -0.216 0.000 1.379 103 H HN 0.321 nan 8.280 nan 0.000 0.501 104 H N -0.919 118.057 119.070 -0.157 0.000 2.436 104 H HA 0.031 4.586 4.556 -0.001 0.000 0.294 104 H C 0.519 175.806 175.328 -0.068 0.000 1.048 104 H CA 0.940 56.920 56.048 -0.113 0.000 1.353 104 H CB 0.258 30.125 29.762 0.176 0.000 1.414 104 H HN 0.235 nan 8.280 nan 0.000 0.536 105 C N 1.938 121.260 119.300 0.036 0.000 3.188 105 C HA 0.205 4.665 4.460 -0.001 0.000 0.230 105 C C -1.326 173.669 174.990 0.008 0.000 1.239 105 C CA -1.203 57.852 59.018 0.062 0.000 1.494 105 C CB 1.017 28.878 27.740 0.201 0.000 1.798 105 C HN 0.240 nan 8.230 nan 0.000 0.458 106 P HA -0.126 nan 4.420 nan 0.000 0.216 106 P C 1.055 178.361 177.300 0.010 0.000 1.150 106 P CA 1.660 64.747 63.100 -0.023 0.000 0.843 106 P CB 0.185 31.867 31.700 -0.029 0.000 0.787 107 N N -2.638 116.078 118.700 0.028 0.000 2.205 107 N HA 0.049 4.788 4.740 -0.001 0.000 0.201 107 N C -0.053 175.492 175.510 0.057 0.000 1.128 107 N CA 0.384 53.456 53.050 0.037 0.000 0.867 107 N CB 0.059 38.562 38.487 0.026 0.000 0.996 107 N HN 0.101 nan 8.380 nan 0.000 0.503 108 T N 3.273 117.881 114.554 0.090 0.000 2.851 108 T HA 0.248 4.598 4.350 -0.001 0.000 0.298 108 T C -2.422 172.364 174.700 0.143 0.000 0.977 108 T CA -0.933 61.244 62.100 0.128 0.000 1.126 108 T CB 1.391 70.402 68.868 0.238 0.000 0.916 108 T HN -0.016 nan 8.240 nan 0.000 0.529 109 P HA 0.195 nan 4.420 nan 0.000 0.268 109 P C -0.714 176.670 177.300 0.140 0.000 1.204 109 P CA -0.323 62.834 63.100 0.095 0.000 0.768 109 P CB 0.339 32.071 31.700 0.054 0.000 0.842 110 I N 4.325 124.969 120.570 0.124 0.000 2.433 110 I HA 0.354 4.524 4.170 -0.001 0.000 0.292 110 I C 0.055 176.221 176.117 0.082 0.000 1.001 110 I CA -0.853 60.527 61.300 0.134 0.000 1.119 110 I CB 1.222 39.300 38.000 0.130 0.000 1.289 110 I HN 0.191 nan 8.210 nan 0.000 0.438 111 I N 6.246 126.854 120.570 0.062 0.000 2.354 111 I HA 0.286 4.455 4.170 -0.001 0.000 0.292 111 I C -0.190 175.959 176.117 0.053 0.000 0.989 111 I CA -0.862 60.454 61.300 0.026 0.000 1.188 111 I CB 1.689 39.659 38.000 -0.049 0.000 1.342 111 I HN 0.320 nan 8.210 nan 0.000 0.457 112 L N 8.500 129.789 121.223 0.110 0.000 2.265 112 L HA 0.425 4.764 4.340 -0.001 0.000 0.288 112 L C -0.512 176.476 176.870 0.198 0.000 1.058 112 L CA -0.016 54.953 54.840 0.216 0.000 0.809 112 L CB 1.110 43.357 42.059 0.314 0.000 1.179 112 L HN 0.306 nan 8.230 nan 0.000 0.429 113 V N 5.098 125.075 119.914 0.105 0.000 2.378 113 V HA 0.587 4.706 4.120 -0.001 0.000 0.288 113 V C 0.632 176.540 176.094 -0.311 0.000 1.016 113 V CA -0.520 61.704 62.300 -0.126 0.000 0.840 113 V CB 1.289 32.992 31.823 -0.200 0.000 0.994 113 V HN 0.893 nan 8.190 nan 0.000 0.431 114 G N 3.041 111.557 108.800 -0.475 0.000 2.333 114 G HA2 0.538 4.497 3.960 -0.001 0.000 0.290 114 G HA3 0.538 4.497 3.960 -0.001 0.000 0.290 114 G C 0.216 174.815 174.900 -0.501 0.000 1.150 114 G CA 0.012 44.585 45.100 -0.879 0.000 0.895 114 G HN 0.762 nan 8.290 nan 0.000 0.444 115 T N -0.562 113.713 114.554 -0.465 0.000 2.923 115 T HA 0.500 4.849 4.350 -0.001 0.000 0.281 115 T C 0.441 175.039 174.700 -0.170 0.000 0.995 115 T CA -0.713 61.238 62.100 -0.248 0.000 0.985 115 T CB 1.170 69.927 68.868 -0.185 0.000 1.114 115 T HN 0.639 nan 8.240 nan 0.000 0.548 116 K N -0.124 120.210 120.400 -0.109 0.000 3.117 116 K HA -0.148 4.172 4.320 -0.001 0.000 0.269 116 K C 0.714 177.276 176.600 -0.063 0.000 1.098 116 K CA 0.443 56.687 56.287 -0.071 0.000 0.785 116 K CB -1.661 30.809 32.500 -0.051 0.000 1.242 116 K HN 0.533 nan 8.250 nan 0.000 0.491 117 L N 1.947 123.126 121.223 -0.072 0.000 2.081 117 L HA -0.220 4.119 4.340 -0.001 0.000 0.212 117 L C 2.244 179.091 176.870 -0.039 0.000 1.080 117 L CA 2.592 57.400 54.840 -0.052 0.000 0.754 117 L CB -0.288 41.737 42.059 -0.057 0.000 0.893 117 L HN 0.435 nan 8.230 nan 0.000 0.433 118 D N -0.788 119.584 120.400 -0.046 0.000 2.218 118 D HA -0.261 4.379 4.640 -0.001 0.000 0.204 118 D C 2.000 178.277 176.300 -0.037 0.000 0.976 118 D CA 1.590 55.563 54.000 -0.046 0.000 0.853 118 D CB -0.463 40.300 40.800 -0.061 0.000 0.939 118 D HN 0.492 nan 8.370 nan 0.000 0.481 119 L N -0.227 120.977 121.223 -0.033 0.000 2.375 119 L HA 0.128 4.467 4.340 -0.001 0.000 0.215 119 L C 2.835 179.697 176.870 -0.013 0.000 1.108 119 L CA -0.032 54.794 54.840 -0.023 0.000 0.830 119 L CB -0.277 41.770 42.059 -0.019 0.000 0.959 119 L HN -0.064 nan 8.230 nan 0.000 0.457 120 R N 1.031 121.524 120.500 -0.011 0.000 2.127 120 R HA -0.188 4.151 4.340 -0.001 0.000 0.238 120 R C 1.036 177.334 176.300 -0.003 0.000 1.134 120 R CA 2.052 58.151 56.100 -0.002 0.000 0.975 120 R CB 0.006 30.310 30.300 0.006 0.000 0.865 120 R HN 0.367 nan 8.270 nan 0.000 0.447 121 D N -0.602 119.792 120.400 -0.009 0.000 2.350 121 D HA -0.015 4.625 4.640 -0.001 0.000 0.213 121 D C -0.306 175.987 176.300 -0.012 0.000 1.031 121 D CA 0.210 54.204 54.000 -0.011 0.000 0.861 121 D CB 0.121 40.912 40.800 -0.015 0.000 0.926 121 D HN 0.222 nan 8.370 nan 0.000 0.520 122 D N 0.744 121.136 120.400 -0.014 0.000 2.383 122 D HA -0.004 4.636 4.640 -0.001 0.000 0.252 122 D C 1.272 177.566 176.300 -0.009 0.000 1.166 122 D CA -0.020 53.971 54.000 -0.015 0.000 0.879 122 D CB 0.801 41.590 40.800 -0.017 0.000 1.164 122 D HN -0.276 nan 8.370 nan 0.000 0.462 123 K N 3.031 123.426 120.400 -0.009 0.000 2.032 123 K HA -0.144 4.176 4.320 -0.001 0.000 0.209 123 K C 1.103 177.701 176.600 -0.004 0.000 1.048 123 K CA 1.264 57.548 56.287 -0.006 0.000 0.927 123 K CB -0.143 32.354 32.500 -0.006 0.000 0.712 123 K HN 0.623 nan 8.250 nan 0.000 0.441 124 D N 0.337 120.734 120.400 -0.004 0.000 2.178 124 D HA -0.077 4.562 4.640 -0.001 0.000 0.202 124 D C 1.684 177.984 176.300 0.000 0.000 0.974 124 D CA 1.207 55.207 54.000 -0.002 0.000 0.841 124 D CB 0.067 40.866 40.800 -0.002 0.000 0.953 124 D HN 0.242 nan 8.370 nan 0.000 0.478 125 T N 1.409 115.963 114.554 -0.001 0.000 2.812 125 T HA -0.040 4.309 4.350 -0.001 0.000 0.264 125 T C 2.281 176.983 174.700 0.004 0.000 1.042 125 T CA 0.381 62.483 62.100 0.002 0.000 1.140 125 T CB -0.069 68.799 68.868 -0.001 0.000 0.870 125 T HN 0.137 nan 8.240 nan 0.000 0.445 126 I N 1.014 121.585 120.570 0.002 0.000 2.286 126 I HA -0.164 4.006 4.170 -0.001 0.000 0.248 126 I C 2.763 178.882 176.117 0.004 0.000 1.115 126 I CA 1.304 62.606 61.300 0.003 0.000 1.392 126 I CB -0.311 37.689 38.000 0.001 0.000 1.065 126 I HN 0.322 nan 8.210 nan 0.000 0.418 127 E N 1.758 121.960 120.200 0.003 0.000 2.028 127 E HA -0.274 4.075 4.350 -0.001 0.000 0.191 127 E C 2.177 178.781 176.600 0.006 0.000 0.988 127 E CA 1.609 58.012 56.400 0.004 0.000 0.799 127 E CB 0.048 29.750 29.700 0.003 0.000 0.755 127 E HN 0.546 nan 8.360 nan 0.000 0.447 128 K N 0.115 120.520 120.400 0.007 0.000 2.211 128 K HA -0.090 4.229 4.320 -0.001 0.000 0.203 128 K C 2.158 178.766 176.600 0.012 0.000 1.050 128 K CA 0.929 57.222 56.287 0.010 0.000 0.945 128 K CB -0.152 32.354 32.500 0.011 0.000 0.732 128 K HN 0.155 nan 8.250 nan 0.000 0.451 129 L N 1.239 122.470 121.223 0.012 0.000 2.068 129 L HA -0.033 4.307 4.340 -0.001 0.000 0.204 129 L C 2.782 179.659 176.870 0.012 0.000 1.076 129 L CA 1.170 56.018 54.840 0.014 0.000 0.753 129 L CB -0.318 41.750 42.059 0.015 0.000 0.910 129 L HN 0.196 nan 8.230 nan 0.000 0.439 130 K N 0.280 120.685 120.400 0.009 0.000 2.103 130 K HA -0.279 4.040 4.320 -0.001 0.000 0.207 130 K C 2.029 178.634 176.600 0.007 0.000 1.048 130 K CA 1.732 58.023 56.287 0.007 0.000 0.930 130 K CB -0.004 32.499 32.500 0.005 0.000 0.716 130 K HN 0.236 nan 8.250 nan 0.000 0.444 131 E N 0.322 120.527 120.200 0.008 0.000 2.118 131 E HA -0.178 4.172 4.350 -0.001 0.000 0.195 131 E C 0.930 177.536 176.600 0.010 0.000 0.992 131 E CA 1.083 57.488 56.400 0.008 0.000 0.804 131 E CB 0.264 29.969 29.700 0.009 0.000 0.741 131 E HN 0.048 nan 8.360 nan 0.000 0.458 132 K N 0.592 120.999 120.400 0.012 0.000 2.469 132 K HA 0.008 4.327 4.320 -0.001 0.000 0.201 132 K C 0.024 176.632 176.600 0.013 0.000 1.028 132 K CA 0.023 56.318 56.287 0.014 0.000 1.170 132 K CB 0.340 32.851 32.500 0.017 0.000 0.874 132 K HN 0.100 nan 8.250 nan 0.000 0.507 133 K N 0.995 121.402 120.400 0.011 0.000 3.125 133 K HA -0.179 4.140 4.320 -0.001 0.000 0.268 133 K C -1.137 175.469 176.600 0.011 0.000 1.078 133 K CA 0.370 56.663 56.287 0.009 0.000 0.775 133 K CB -1.313 31.192 32.500 0.009 0.000 1.253 133 K HN 0.163 nan 8.250 nan 0.000 0.486 134 L N -0.600 120.630 121.223 0.012 0.000 2.327 134 L HA 0.594 4.934 4.340 -0.001 0.000 0.258 134 L C 0.030 176.906 176.870 0.010 0.000 1.024 134 L CA -0.939 53.909 54.840 0.014 0.000 0.825 134 L CB 2.211 44.282 42.059 0.021 0.000 1.386 134 L HN 0.110 nan 8.230 nan 0.000 0.417 135 T N 0.724 115.282 114.554 0.007 0.000 2.933 135 T HA 0.572 4.921 4.350 -0.001 0.000 0.305 135 T C -2.738 171.960 174.700 -0.004 0.000 1.092 135 T CA -1.301 60.799 62.100 0.000 0.000 1.008 135 T CB 1.980 70.845 68.868 -0.005 0.000 1.102 135 T HN 0.224 nan 8.240 nan 0.000 0.469 136 P HA 0.263 nan 4.420 nan 0.000 0.270 136 P C -0.325 176.954 177.300 -0.035 0.000 1.223 136 P CA -0.597 62.501 63.100 -0.002 0.000 0.785 136 P CB 0.290 31.994 31.700 0.007 0.000 0.923 137 I N 1.366 121.904 120.570 -0.053 0.000 2.471 137 I HA 0.073 4.242 4.170 -0.001 0.000 0.286 137 I C 1.235 177.311 176.117 -0.068 0.000 1.079 137 I CA 0.203 61.402 61.300 -0.168 0.000 1.398 137 I CB -0.143 37.676 38.000 -0.302 0.000 1.403 137 I HN 0.413 nan 8.210 nan 0.000 0.530 138 T N 2.943 117.445 114.554 -0.086 0.000 2.874 138 T HA 0.176 4.525 4.350 -0.001 0.000 0.281 138 T C 1.114 175.848 174.700 0.056 0.000 0.994 138 T CA -0.363 61.744 62.100 0.012 0.000 1.015 138 T CB 1.175 70.048 68.868 0.009 0.000 1.028 138 T HN 0.530 nan 8.240 nan 0.000 0.523 139 Y N 2.859 123.191 120.300 0.053 0.000 2.081 139 Y HA -0.032 4.516 4.550 -0.004 0.000 0.280 139 Y C -0.657 175.268 175.900 0.041 0.000 1.163 139 Y CA 1.958 60.143 58.100 0.141 0.000 1.135 139 Y CB -1.328 37.217 38.460 0.141 0.000 0.970 139 Y HN 0.531 nan 8.280 nan 0.000 0.498 140 P HA -0.203 nan 4.420 nan 0.000 0.216 140 P C 1.009 178.211 177.300 -0.164 0.000 1.150 140 P CA 1.967 65.049 63.100 -0.029 0.000 0.837 140 P CB -0.140 31.585 31.700 0.042 0.000 0.786 141 Q N -0.473 119.225 119.800 -0.170 0.000 2.084 141 Q HA -0.080 4.260 4.340 -0.001 0.000 0.202 141 Q C 2.540 178.358 176.000 -0.303 0.000 0.978 141 Q CA 1.722 57.400 55.803 -0.209 0.000 0.844 141 Q CB -0.900 27.676 28.738 -0.269 0.000 0.898 141 Q HN 0.292 nan 8.270 nan 0.000 0.426 142 G N 0.989 109.470 108.800 -0.531 0.000 2.404 142 G HA2 -0.251 3.708 3.960 -0.001 0.000 0.215 142 G HA3 -0.251 3.708 3.960 -0.001 0.000 0.215 142 G C 1.378 175.500 174.900 -1.297 0.000 1.174 142 G CA 0.535 45.062 45.100 -0.955 0.000 0.780 142 G HN 0.223 nan 8.290 nan 0.000 0.537 143 L N 1.413 121.952 121.223 -1.140 0.000 2.042 143 L HA 0.054 4.393 4.340 -0.001 0.000 0.210 143 L C 3.110 179.784 176.870 -0.327 0.000 1.076 143 L CA 2.201 56.671 54.840 -0.617 0.000 0.749 143 L CB -0.650 41.167 42.059 -0.404 0.000 0.893 143 L HN 0.247 nan 8.230 nan 0.000 0.432 144 A N -1.087 121.576 122.820 -0.261 0.000 1.902 144 A HA -0.275 4.045 4.320 -0.001 0.000 0.217 144 A C 2.318 179.807 177.584 -0.158 0.000 1.181 144 A CA 2.193 54.136 52.037 -0.155 0.000 0.623 144 A CB -0.693 18.242 19.000 -0.107 0.000 0.818 144 A HN 0.546 nan 8.150 nan 0.000 0.443 145 M N 0.266 119.764 119.600 -0.170 0.000 2.117 145 M HA 0.001 4.481 4.480 -0.001 0.000 0.262 145 M C 2.110 178.281 176.300 -0.216 0.000 1.065 145 M CA 1.742 56.916 55.300 -0.209 0.000 1.114 145 M CB -0.615 31.846 32.600 -0.232 0.000 1.361 145 M HN 0.356 nan 8.290 nan 0.000 0.408 146 A N -0.008 122.701 122.820 -0.185 0.000 1.902 146 A HA -0.199 4.121 4.320 -0.001 0.000 0.217 146 A C 2.210 179.728 177.584 -0.110 0.000 1.181 146 A CA 1.994 53.970 52.037 -0.101 0.000 0.623 146 A CB -0.690 18.306 19.000 -0.008 0.000 0.818 146 A HN 0.605 nan 8.150 nan 0.000 0.443 147 K N -0.682 119.650 120.400 -0.113 0.000 2.057 147 K HA -0.167 4.153 4.320 -0.001 0.000 0.206 147 K C 2.142 178.666 176.600 -0.128 0.000 1.050 147 K CA 1.389 57.620 56.287 -0.094 0.000 0.935 147 K CB -0.143 32.312 32.500 -0.076 0.000 0.715 147 K HN 0.727 nan 8.250 nan 0.000 0.439 148 E N 1.475 121.575 120.200 -0.166 0.000 2.110 148 E HA -0.194 4.155 4.350 -0.001 0.000 0.193 148 E C 1.770 178.185 176.600 -0.309 0.000 0.988 148 E CA 1.325 57.604 56.400 -0.201 0.000 0.804 148 E CB -0.053 29.522 29.700 -0.208 0.000 0.745 148 E HN 0.466 nan 8.360 nan 0.000 0.458 149 I N -3.581 116.735 120.570 -0.422 0.000 3.793 149 I HA 0.389 4.558 4.170 -0.001 0.000 0.315 149 I C 1.128 176.989 176.117 -0.427 0.000 1.275 149 I CA 0.425 61.246 61.300 -0.797 0.000 1.214 149 I CB 0.360 37.751 38.000 -1.015 0.000 1.018 149 I HN 0.144 nan 8.210 nan 0.000 0.439 150 G N 1.962 110.642 108.800 -0.201 0.000 2.221 150 G HA2 -0.221 3.738 3.960 -0.001 0.000 0.265 150 G HA3 -0.221 3.738 3.960 -0.001 0.000 0.265 150 G C 0.394 175.280 174.900 -0.023 0.000 1.041 150 G CA 0.125 45.183 45.100 -0.069 0.000 0.807 150 G HN 0.960 nan 8.290 nan 0.000 0.502 151 A N -0.928 121.869 122.820 -0.037 0.000 2.445 151 A HA 0.655 4.974 4.320 -0.001 0.000 0.242 151 A C 1.682 179.282 177.584 0.027 0.000 1.075 151 A CA 0.483 52.530 52.037 0.016 0.000 0.777 151 A CB 0.693 19.711 19.000 0.031 0.000 1.013 151 A HN 1.025 nan 8.150 nan 0.000 0.493 152 V N 1.398 121.336 119.914 0.039 0.000 2.295 152 V HA -0.080 4.040 4.120 -0.001 0.000 0.246 152 V C 1.164 177.280 176.094 0.037 0.000 1.049 152 V CA 2.102 64.422 62.300 0.034 0.000 1.024 152 V CB -0.736 31.106 31.823 0.030 0.000 0.648 152 V HN 0.809 nan 8.190 nan 0.000 0.447 153 K N -2.036 118.391 120.400 0.046 0.000 2.536 153 K HA 0.395 4.714 4.320 -0.001 0.000 0.269 153 K C -1.825 174.843 176.600 0.113 0.000 0.965 153 K CA -0.775 55.550 56.287 0.064 0.000 0.860 153 K CB 2.650 35.169 32.500 0.031 0.000 1.423 153 K HN 0.044 nan 8.250 nan 0.000 0.438 154 Y N 3.015 123.310 120.300 -0.008 0.000 2.331 154 Y HA 0.478 5.028 4.550 -0.002 0.000 0.338 154 Y C -1.517 174.389 175.900 0.009 0.000 0.992 154 Y CA -0.812 57.280 58.100 -0.014 0.000 1.121 154 Y CB 0.691 39.105 38.460 -0.077 0.000 1.184 154 Y HN 0.244 nan 8.280 nan 0.000 0.469 155 L N 5.738 126.600 121.223 -0.601 0.000 2.388 155 L HA 0.489 4.828 4.340 -0.001 0.000 0.264 155 L C -0.753 175.712 176.870 -0.675 0.000 0.998 155 L CA -1.119 53.407 54.840 -0.524 0.000 0.817 155 L CB 2.197 44.091 42.059 -0.275 0.000 1.338 155 L HN 0.709 nan 8.230 nan 0.000 0.414 156 E N 1.392 121.327 120.200 -0.442 0.000 2.195 156 E HA 0.699 5.049 4.350 -0.001 0.000 0.271 156 E C -0.893 175.593 176.600 -0.190 0.000 0.923 156 E CA -0.548 55.669 56.400 -0.304 0.000 0.790 156 E CB 2.578 32.190 29.700 -0.147 0.000 1.155 156 E HN 0.740 nan 8.360 nan 0.000 0.402 157 C N -0.345 118.852 119.300 -0.172 0.000 3.318 157 C HA 0.805 5.264 4.460 -0.001 0.000 0.322 157 C C -0.678 174.256 174.990 -0.093 0.000 1.398 157 C CA -0.927 58.022 59.018 -0.116 0.000 1.339 157 C CB 1.342 29.011 27.740 -0.119 0.000 1.668 157 C HN 0.614 nan 8.230 nan 0.000 0.462 158 S N 0.004 115.670 115.700 -0.057 0.000 2.605 158 S HA 0.647 5.117 4.470 -0.001 0.000 0.308 158 S C 0.736 175.326 174.600 -0.017 0.000 1.113 158 S CA 0.291 58.463 58.200 -0.046 0.000 1.049 158 S CB 1.446 64.618 63.200 -0.047 0.000 1.001 158 S HN 1.964 nan 8.310 nan 0.000 0.480 159 A N 5.105 127.917 122.820 -0.014 0.000 1.933 159 A HA 0.046 4.366 4.320 -0.001 0.000 0.218 159 A C 1.908 179.515 177.584 0.038 0.000 1.175 159 A CA 1.121 53.171 52.037 0.021 0.000 0.628 159 A CB -0.700 18.306 19.000 0.010 0.000 0.814 159 A HN 0.841 nan 8.150 nan 0.000 0.444 160 L N -0.297 120.918 121.223 -0.014 0.000 2.005 160 L HA -0.136 4.203 4.340 -0.001 0.000 0.207 160 L C 2.846 179.647 176.870 -0.116 0.000 1.072 160 L CA 2.102 56.894 54.840 -0.080 0.000 0.744 160 L CB -0.268 41.706 42.059 -0.142 0.000 0.895 160 L HN 0.641 nan 8.230 nan 0.000 0.433 161 T N -4.662 109.847 114.554 -0.076 0.000 3.065 161 T HA 0.020 4.369 4.350 -0.001 0.000 0.252 161 T C 0.995 175.703 174.700 0.015 0.000 1.099 161 T CA 0.257 62.325 62.100 -0.054 0.000 1.063 161 T CB 0.301 69.134 68.868 -0.059 0.000 0.948 161 T HN 0.488 nan 8.240 nan 0.000 0.506 162 Q N -0.490 119.332 119.800 0.035 0.000 2.416 162 Q HA -0.207 4.132 4.340 -0.001 0.000 0.235 162 Q C 0.361 176.387 176.000 0.042 0.000 0.773 162 Q CA 0.660 56.501 55.803 0.063 0.000 1.286 162 Q CB -1.506 27.287 28.738 0.091 0.000 1.556 162 Q HN 0.664 nan 8.270 nan 0.000 0.650 163 R N 0.453 120.960 120.500 0.011 0.000 2.484 163 R HA 0.216 4.556 4.340 -0.001 0.000 0.293 163 R C 1.333 177.626 176.300 -0.012 0.000 1.023 163 R CA 1.566 57.664 56.100 -0.003 0.000 1.037 163 R CB 0.038 30.326 30.300 -0.020 0.000 0.951 163 R HN 0.371 nan 8.270 nan 0.000 0.418 164 G N 3.508 112.303 108.800 -0.008 0.000 2.189 164 G HA2 -0.330 3.630 3.960 -0.001 0.000 0.267 164 G HA3 -0.330 3.630 3.960 -0.001 0.000 0.267 164 G C 0.415 175.302 174.900 -0.021 0.000 0.975 164 G CA 0.391 45.474 45.100 -0.028 0.000 0.644 164 G HN 0.558 nan 8.290 nan 0.000 0.537 165 L N 0.941 122.186 121.223 0.037 0.000 2.023 165 L HA 0.241 4.580 4.340 -0.001 0.000 0.205 165 L C 2.734 179.709 176.870 0.174 0.000 1.073 165 L CA 2.975 57.875 54.840 0.100 0.000 0.745 165 L CB -0.537 41.627 42.059 0.175 0.000 0.900 165 L HN 0.355 nan 8.230 nan 0.000 0.435 166 K N -1.362 119.173 120.400 0.225 0.000 2.113 166 K HA -0.201 4.118 4.320 -0.001 0.000 0.208 166 K C 1.813 178.502 176.600 0.148 0.000 1.047 166 K CA 1.999 58.456 56.287 0.283 0.000 0.928 166 K CB -0.193 32.439 32.500 0.219 0.000 0.716 166 K HN 0.375 nan 8.250 nan 0.000 0.446 167 T N 0.858 115.446 114.554 0.056 0.000 2.788 167 T HA -0.110 4.240 4.350 -0.001 0.000 0.268 167 T C 1.875 176.527 174.700 -0.080 0.000 1.044 167 T CA 1.343 63.441 62.100 -0.003 0.000 1.139 167 T CB -0.150 68.704 68.868 -0.022 0.000 0.867 167 T HN 0.025 nan 8.240 nan 0.000 0.454 168 V N 0.772 120.579 119.914 -0.178 0.000 2.255 168 V HA -0.175 3.945 4.120 -0.001 0.000 0.247 168 V C 2.068 177.870 176.094 -0.488 0.000 1.051 168 V CA 1.843 63.902 62.300 -0.401 0.000 1.018 168 V CB -0.698 30.740 31.823 -0.641 0.000 0.641 168 V HN 0.469 nan 8.190 nan 0.000 0.445 169 F N -0.217 119.571 119.950 -0.271 0.000 2.293 169 F HA -0.036 4.491 4.527 -0.001 0.000 0.297 169 F C 2.228 177.964 175.800 -0.106 0.000 1.089 169 F CA 1.100 58.931 58.000 -0.283 0.000 1.377 169 F CB -0.478 38.119 39.000 -0.672 0.000 1.051 169 F HN 0.152 nan 8.300 nan 0.000 0.511 170 D N 0.386 120.841 120.400 0.092 0.000 2.104 170 D HA -0.151 4.488 4.640 -0.001 0.000 0.194 170 D C 2.151 178.468 176.300 0.029 0.000 0.994 170 D CA 1.243 55.289 54.000 0.077 0.000 0.830 170 D CB -0.233 40.610 40.800 0.072 0.000 0.959 170 D HN 0.172 nan 8.370 nan 0.000 0.452 171 E N 0.370 120.559 120.200 -0.018 0.000 2.106 171 E HA -0.054 4.296 4.350 -0.001 0.000 0.192 171 E C 2.070 178.651 176.600 -0.031 0.000 0.984 171 E CA 0.688 57.071 56.400 -0.028 0.000 0.806 171 E CB -0.279 29.390 29.700 -0.052 0.000 0.750 171 E HN 0.214 nan 8.360 nan 0.000 0.458 172 A N 1.307 124.091 122.820 -0.061 0.000 1.883 172 A HA -0.175 4.144 4.320 -0.001 0.000 0.217 172 A C 2.341 179.929 177.584 0.008 0.000 1.186 172 A CA 1.302 53.314 52.037 -0.042 0.000 0.624 172 A CB -0.697 18.261 19.000 -0.071 0.000 0.822 172 A HN 0.183 nan 8.150 nan 0.000 0.444 173 I N -1.013 119.579 120.570 0.038 0.000 2.252 173 I HA -0.251 3.918 4.170 -0.001 0.000 0.245 173 I C 2.760 178.898 176.117 0.035 0.000 1.102 173 I CA 1.291 62.622 61.300 0.051 0.000 1.385 173 I CB -0.310 37.738 38.000 0.080 0.000 1.064 173 I HN 0.281 nan 8.210 nan 0.000 0.414 174 R N 0.692 121.209 120.500 0.029 0.000 2.096 174 R HA -0.122 4.218 4.340 -0.001 0.000 0.235 174 R C 2.391 178.702 176.300 0.019 0.000 1.127 174 R CA 1.388 57.502 56.100 0.024 0.000 0.968 174 R CB -0.455 29.858 30.300 0.021 0.000 0.861 174 R HN 0.360 nan 8.270 nan 0.000 0.440 175 A N 0.587 123.416 122.820 0.014 0.000 2.019 175 A HA -0.083 4.236 4.320 -0.001 0.000 0.219 175 A C 2.250 179.844 177.584 0.016 0.000 1.164 175 A CA 1.173 53.219 52.037 0.014 0.000 0.644 175 A CB -0.181 18.826 19.000 0.011 0.000 0.805 175 A HN 0.109 nan 8.150 nan 0.000 0.449 176 V N -0.063 119.859 119.914 0.014 0.000 2.379 176 V HA 0.003 4.123 4.120 -0.001 0.000 0.243 176 V C 1.478 177.581 176.094 0.016 0.000 1.035 176 V CA 0.774 63.081 62.300 0.012 0.000 1.035 176 V CB -0.739 31.090 31.823 0.009 0.000 0.673 176 V HN 0.440 nan 8.190 nan 0.000 0.457 177 L N 0.000 121.235 121.223 0.019 0.000 2.949 177 L HA 0.000 4.339 4.340 -0.001 0.000 0.249 177 L CA 0.000 54.852 54.840 0.020 0.000 0.813 177 L CB 0.000 42.073 42.059 0.024 0.000 0.961 177 L HN 0.000 nan 8.230 nan 0.000 0.502