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 1us4_1_A DATA FIRST_RESID 17 DATA SEQUENCE AQEFITIGSG STTGVYFPVA TGIAKLVNDA NVGIRANARS TGGSVANINA DATA SEQUENCE INAGEFEXAL AQNDIAYYAY QGCCIPAFEG KPVKTIRALA ALYPEVVHVV DATA SEQUENCE ARKDAGIRTV ADLKGKRVVV GDVGSGTEQN ARQILEAYGL TFDDLGQAIR DATA SEQUENCE VSASQGIQLX QDKRADALFY TVGLGASAIQ QLALTTPIAL VAVDLNRIQA DATA SEQUENCE IAKKYPFYVG FNIPGGTYKG VDVTTPTVAV QAXLIASERL SEETVYKFXK DATA SEQUENCE AVFGNLEAFK KIHPNLERFF GLEKAVKGLP IPLHPGAERF YKEAGVLK 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 17 A HA 0.000 nan 4.320 nan 0.000 0.244 17 A C 0.000 177.405 177.584 -0.299 0.000 1.274 17 A CA 0.000 51.878 52.037 -0.264 0.000 0.836 17 A CB 0.000 18.883 19.000 -0.195 0.000 0.831 18 Q N 0.924 120.623 119.800 -0.169 0.000 2.089 18 Q HA 0.129 4.469 4.340 -0.000 0.000 0.195 18 Q C 0.773 176.753 176.000 -0.034 0.000 0.963 18 Q CA 1.689 57.463 55.803 -0.048 0.000 0.834 18 Q CB 0.071 28.807 28.738 -0.003 0.000 0.906 18 Q HN 0.644 nan 8.270 nan 0.000 0.452 19 E N 0.072 120.207 120.200 -0.109 0.000 2.115 19 E HA 0.212 4.561 4.350 -0.000 0.000 0.282 19 E C -1.277 175.244 176.600 -0.132 0.000 0.987 19 E CA -0.496 55.889 56.400 -0.026 0.000 0.797 19 E CB 0.449 30.146 29.700 -0.005 0.000 1.086 19 E HN 0.137 nan 8.360 nan 0.000 0.397 20 F N 4.684 124.638 119.950 0.008 0.000 2.410 20 F HA 0.317 4.844 4.527 -0.000 0.000 0.348 20 F C 0.296 176.094 175.800 -0.002 0.000 1.106 20 F CA -0.600 57.404 58.000 0.006 0.000 1.163 20 F CB 0.766 39.774 39.000 0.013 0.000 1.129 20 F HN 0.299 nan 8.300 nan 0.000 0.516 21 I N 2.926 123.563 120.570 0.112 0.000 2.478 21 I HA 0.222 4.391 4.170 -0.000 0.000 0.287 21 I C -0.375 175.759 176.117 0.029 0.000 1.042 21 I CA -0.441 60.881 61.300 0.038 0.000 1.067 21 I CB 1.629 39.601 38.000 -0.047 0.000 1.233 21 I HN 0.460 nan 8.210 nan 0.000 0.431 22 T N 7.250 121.815 114.554 0.018 0.000 2.794 22 T HA 0.628 4.978 4.350 -0.000 0.000 0.280 22 T C 0.208 174.783 174.700 -0.208 0.000 0.987 22 T CA -0.276 61.785 62.100 -0.064 0.000 0.993 22 T CB 1.248 70.114 68.868 -0.005 0.000 0.939 22 T HN 0.252 nan 8.240 nan 0.000 0.449 23 I N 2.963 123.372 120.570 -0.268 0.000 2.328 23 I HA 0.383 4.553 4.170 -0.000 0.000 0.287 23 I C 1.163 177.012 176.117 -0.447 0.000 1.012 23 I CA -0.815 60.312 61.300 -0.288 0.000 1.195 23 I CB 1.163 39.069 38.000 -0.156 0.000 1.350 23 I HN 0.651 nan 8.210 nan 0.000 0.464 24 G N 3.894 112.331 108.800 -0.605 0.000 2.441 24 G HA2 0.392 4.352 3.960 -0.000 0.000 0.243 24 G HA3 0.392 4.352 3.960 -0.000 0.000 0.243 24 G C 0.381 175.222 174.900 -0.099 0.000 1.281 24 G CA 0.122 44.911 45.100 -0.518 0.000 0.854 24 G HN 0.723 nan 8.290 nan 0.000 0.560 25 S N 1.476 117.221 115.700 0.075 0.000 3.881 25 S HA 0.894 5.364 4.470 -0.000 0.000 0.189 25 S C 0.631 175.488 174.600 0.428 0.000 1.135 25 S CA 0.399 58.738 58.200 0.232 0.000 1.435 25 S CB 0.823 64.192 63.200 0.282 0.000 1.506 25 S HN 1.651 nan 8.310 nan 0.000 0.814 26 G N 0.647 109.690 108.800 0.406 0.000 2.664 26 G HA2 0.530 4.489 3.960 -0.000 0.000 0.303 26 G HA3 0.530 4.489 3.960 -0.000 0.000 0.303 26 G C -1.239 173.764 174.900 0.171 0.000 1.243 26 G CA -0.321 44.959 45.100 0.300 0.000 0.826 26 G HN 0.663 nan 8.290 nan 0.000 0.498 27 S N 0.212 115.980 115.700 0.114 0.000 2.563 27 S HA 0.285 4.755 4.470 -0.000 0.000 0.284 27 S C 2.033 176.596 174.600 -0.062 0.000 1.331 27 S CA 0.534 58.734 58.200 0.000 0.000 1.047 27 S CB 1.278 64.482 63.200 0.007 0.000 0.859 27 S HN 1.065 nan 8.310 nan 0.000 0.514 28 T N -1.089 113.288 114.554 -0.295 0.000 2.929 28 T HA -0.132 4.217 4.350 -0.000 0.000 0.271 28 T C 1.333 176.012 174.700 -0.034 0.000 1.085 28 T CA 1.471 63.269 62.100 -0.504 0.000 1.125 28 T CB -0.704 67.817 68.868 -0.578 0.000 0.874 28 T HN 0.720 nan 8.240 nan 0.000 0.494 29 T N -1.432 113.131 114.554 0.015 0.000 3.186 29 T HA 0.572 4.922 4.350 -0.000 0.000 0.257 29 T C 1.007 175.798 174.700 0.152 0.000 1.029 29 T CA -0.264 61.888 62.100 0.088 0.000 0.916 29 T CB 0.257 69.153 68.868 0.047 0.000 1.041 29 T HN 0.483 nan 8.240 nan 0.000 0.562 30 G N 0.594 109.501 108.800 0.178 0.000 2.695 30 G HA2 0.493 4.453 3.960 -0.000 0.000 0.213 30 G HA3 0.493 4.453 3.960 -0.000 0.000 0.213 30 G C 0.479 175.414 174.900 0.058 0.000 1.406 30 G CA -0.320 44.863 45.100 0.139 0.000 1.049 30 G HN 0.141 nan 8.290 nan 0.000 0.573 31 V N -1.085 118.797 119.914 -0.054 0.000 3.212 31 V HA 0.086 4.206 4.120 -0.000 0.000 0.244 31 V C 2.182 178.332 176.094 0.094 0.000 1.151 31 V CA 0.272 62.492 62.300 -0.133 0.000 1.119 31 V CB -0.570 31.048 31.823 -0.342 0.000 0.838 31 V HN 0.517 nan 8.190 nan 0.000 0.470 32 Y N 0.043 120.385 120.300 0.071 0.000 2.114 32 Y HA -0.252 4.297 4.550 -0.000 0.000 0.282 32 Y C 2.426 178.390 175.900 0.105 0.000 1.165 32 Y CA 1.360 59.526 58.100 0.110 0.000 1.148 32 Y CB -1.092 37.448 38.460 0.134 0.000 0.972 32 Y HN 0.337 nan 8.280 nan 0.000 0.504 33 F N 1.688 121.752 119.950 0.189 0.000 2.069 33 F HA -0.135 4.391 4.527 -0.000 0.000 0.298 33 F C -0.518 175.319 175.800 0.062 0.000 1.113 33 F CA 1.411 59.473 58.000 0.103 0.000 1.214 33 F CB -1.540 37.513 39.000 0.088 0.000 0.978 33 F HN -0.028 nan 8.300 nan 0.000 0.474 34 P HA -0.107 nan 4.420 nan 0.000 0.219 34 P C 2.031 179.262 177.300 -0.115 0.000 1.150 34 P CA 1.548 64.594 63.100 -0.089 0.000 0.814 34 P CB -0.106 31.660 31.700 0.109 0.000 0.787 35 V N 1.073 120.947 119.914 -0.066 0.000 2.307 35 V HA -0.196 3.924 4.120 -0.000 0.000 0.245 35 V C 2.872 178.913 176.094 -0.088 0.000 1.045 35 V CA 2.264 64.523 62.300 -0.069 0.000 1.024 35 V CB -1.663 30.169 31.823 0.015 0.000 0.651 35 V HN 0.093 nan 8.190 nan 0.000 0.449 36 A N -0.424 122.341 122.820 -0.092 0.000 1.902 36 A HA -0.222 4.098 4.320 -0.000 0.000 0.217 36 A C 2.390 179.864 177.584 -0.184 0.000 1.181 36 A CA 2.492 54.461 52.037 -0.113 0.000 0.623 36 A CB -0.960 17.974 19.000 -0.110 0.000 0.818 36 A HN 0.500 nan 8.150 nan 0.000 0.443 37 T N -0.283 114.077 114.554 -0.323 0.000 2.708 37 T HA -0.049 4.300 4.350 -0.000 0.000 0.266 37 T C 1.971 176.550 174.700 -0.201 0.000 1.037 37 T CA 1.524 63.421 62.100 -0.339 0.000 1.146 37 T CB -0.626 67.923 68.868 -0.531 0.000 0.865 37 T HN 0.587 nan 8.240 nan 0.000 0.435 38 G N 1.059 109.753 108.800 -0.177 0.000 2.418 38 G HA2 -0.118 3.842 3.960 -0.000 0.000 0.217 38 G HA3 -0.118 3.842 3.960 -0.000 0.000 0.217 38 G C 1.550 176.371 174.900 -0.131 0.000 1.158 38 G CA 0.406 45.420 45.100 -0.144 0.000 0.771 38 G HN 0.478 nan 8.290 nan 0.000 0.545 39 I N 1.299 121.801 120.570 -0.112 0.000 2.226 39 I HA -0.178 3.992 4.170 -0.000 0.000 0.245 39 I C 3.300 179.364 176.117 -0.088 0.000 1.100 39 I CA 0.948 62.192 61.300 -0.092 0.000 1.374 39 I CB -0.209 37.788 38.000 -0.005 0.000 1.057 39 I HN 0.251 nan 8.210 nan 0.000 0.413 40 A N 0.799 123.580 122.820 -0.064 0.000 1.908 40 A HA -0.239 4.081 4.320 -0.000 0.000 0.218 40 A C 2.318 179.858 177.584 -0.075 0.000 1.181 40 A CA 1.705 53.714 52.037 -0.048 0.000 0.627 40 A CB -0.465 18.498 19.000 -0.061 0.000 0.818 40 A HN 0.320 nan 8.150 nan 0.000 0.445 41 K N -1.081 119.264 120.400 -0.092 0.000 2.057 41 K HA -0.097 4.223 4.320 -0.000 0.000 0.207 41 K C 1.905 178.445 176.600 -0.101 0.000 1.049 41 K CA 1.291 57.525 56.287 -0.088 0.000 0.931 41 K CB -0.329 32.119 32.500 -0.087 0.000 0.714 41 K HN 0.375 nan 8.250 nan 0.000 0.440 42 L N 0.799 121.946 121.223 -0.126 0.000 2.056 42 L HA -0.116 4.224 4.340 -0.000 0.000 0.207 42 L C 2.093 178.855 176.870 -0.181 0.000 1.078 42 L CA 1.343 56.092 54.840 -0.152 0.000 0.749 42 L CB -0.458 41.495 42.059 -0.178 0.000 0.901 42 L HN -0.041 nan 8.230 nan 0.000 0.433 43 V N -0.490 119.303 119.914 -0.203 0.000 2.548 43 V HA -0.249 3.871 4.120 -0.000 0.000 0.249 43 V C 2.116 178.133 176.094 -0.128 0.000 1.055 43 V CA 2.096 64.271 62.300 -0.208 0.000 1.065 43 V CB -0.495 31.221 31.823 -0.179 0.000 0.681 43 V HN 0.643 nan 8.190 nan 0.000 0.462 44 N N -0.074 118.565 118.700 -0.102 0.000 2.188 44 N HA -0.152 4.588 4.740 -0.000 0.000 0.184 44 N C 1.245 176.704 175.510 -0.085 0.000 1.018 44 N CA 1.438 54.435 53.050 -0.088 0.000 0.858 44 N CB -0.121 38.321 38.487 -0.075 0.000 0.989 44 N HN 0.490 nan 8.380 nan 0.000 0.426 45 D N 0.660 121.007 120.400 -0.088 0.000 2.310 45 D HA -0.030 4.610 4.640 -0.000 0.000 0.212 45 D C 1.531 177.782 176.300 -0.081 0.000 0.965 45 D CA 0.294 54.248 54.000 -0.078 0.000 0.879 45 D CB -0.099 40.655 40.800 -0.077 0.000 0.921 45 D HN 0.263 nan 8.370 nan 0.000 0.510 46 A N 0.564 123.325 122.820 -0.099 0.000 2.119 46 A HA -0.069 4.251 4.320 -0.000 0.000 0.216 46 A C 0.504 178.041 177.584 -0.079 0.000 1.152 46 A CA 0.225 52.202 52.037 -0.099 0.000 0.708 46 A CB -0.659 18.259 19.000 -0.136 0.000 0.805 46 A HN 0.316 nan 8.150 nan 0.000 0.460 47 N N -1.582 117.074 118.700 -0.074 0.000 2.714 47 N HA -0.150 4.590 4.740 -0.000 0.000 0.253 47 N C 0.186 175.661 175.510 -0.057 0.000 1.024 47 N CA 0.443 53.456 53.050 -0.062 0.000 0.726 47 N CB -1.441 37.017 38.487 -0.049 0.000 0.908 47 N HN 0.729 nan 8.380 nan 0.000 0.542 48 V N -3.186 116.689 119.914 -0.064 0.000 3.121 48 V HA 0.682 4.802 4.120 -0.000 0.000 0.344 48 V C 1.495 177.562 176.094 -0.044 0.000 1.390 48 V CA 0.382 62.652 62.300 -0.051 0.000 1.177 48 V CB 0.484 32.271 31.823 -0.060 0.000 1.163 48 V HN 0.629 nan 8.190 nan 0.000 0.484 49 G N 0.973 109.739 108.800 -0.058 0.000 2.159 49 G HA2 -0.225 3.735 3.960 -0.000 0.000 0.256 49 G HA3 -0.225 3.735 3.960 -0.000 0.000 0.256 49 G C -0.120 174.721 174.900 -0.097 0.000 0.977 49 G CA 0.394 45.455 45.100 -0.065 0.000 0.652 49 G HN 0.621 nan 8.290 nan 0.000 0.531 50 I N -0.093 120.415 120.570 -0.103 0.000 2.441 50 I HA 0.593 4.763 4.170 -0.000 0.000 0.295 50 I C 0.288 176.292 176.117 -0.189 0.000 0.994 50 I CA -1.230 59.996 61.300 -0.123 0.000 1.144 50 I CB 1.928 39.908 38.000 -0.033 0.000 1.314 50 I HN 0.039 nan 8.210 nan 0.000 0.445 51 R N 5.500 125.812 120.500 -0.313 0.000 2.358 51 R HA 0.701 5.041 4.340 -0.000 0.000 0.309 51 R C -1.287 174.903 176.300 -0.182 0.000 1.026 51 R CA -0.291 55.599 56.100 -0.350 0.000 0.909 51 R CB 1.044 30.869 30.300 -0.792 0.000 1.153 51 R HN 0.712 nan 8.270 nan 0.000 0.515 52 A N 4.033 126.809 122.820 -0.074 0.000 2.320 52 A HA 0.700 5.020 4.320 -0.000 0.000 0.334 52 A C -0.969 176.614 177.584 -0.001 0.000 1.147 52 A CA -0.719 51.311 52.037 -0.012 0.000 0.820 52 A CB 0.839 19.850 19.000 0.018 0.000 1.218 52 A HN 0.914 nan 8.150 nan 0.000 0.482 53 N N -0.134 118.567 118.700 0.001 0.000 2.484 53 N HA 0.598 5.337 4.740 -0.000 0.000 0.269 53 N C -1.018 174.458 175.510 -0.056 0.000 1.237 53 N CA -0.080 52.964 53.050 -0.010 0.000 0.838 53 N CB 1.941 40.450 38.487 0.038 0.000 1.593 53 N HN 0.797 nan 8.380 nan 0.000 0.485 54 A N 0.716 123.490 122.820 -0.078 0.000 2.306 54 A HA 0.753 5.073 4.320 -0.000 0.000 0.330 54 A C -0.250 177.333 177.584 -0.001 0.000 1.146 54 A CA -0.574 51.398 52.037 -0.107 0.000 0.827 54 A CB 0.772 19.636 19.000 -0.226 0.000 1.178 54 A HN 0.777 nan 8.150 nan 0.000 0.490 55 R N 1.068 121.554 120.500 -0.022 0.000 2.513 55 R HA 0.489 4.829 4.340 -0.000 0.000 0.301 55 R C -0.353 176.059 176.300 0.185 0.000 0.968 55 R CA 0.151 56.290 56.100 0.064 0.000 0.872 55 R CB 1.210 31.442 30.300 -0.114 0.000 1.177 55 R HN 0.866 nan 8.270 nan 0.000 0.444 56 S N 2.270 118.111 115.700 0.235 0.000 2.564 56 S HA 0.562 5.032 4.470 -0.000 0.000 0.278 56 S C 0.171 174.855 174.600 0.140 0.000 1.333 56 S CA 0.216 58.492 58.200 0.128 0.000 1.048 56 S CB 0.965 64.048 63.200 -0.194 0.000 0.900 56 S HN 0.868 nan 8.310 nan 0.000 0.505 57 T N -1.873 112.779 114.554 0.163 0.000 2.671 57 T HA 0.644 4.994 4.350 -0.000 0.000 0.300 57 T C 0.969 175.757 174.700 0.148 0.000 1.238 57 T CA -0.363 61.850 62.100 0.188 0.000 1.020 57 T CB 0.812 69.859 68.868 0.298 0.000 1.503 57 T HN 0.695 nan 8.240 nan 0.000 0.497 58 G N -0.987 107.896 108.800 0.139 0.000 2.650 58 G HA2 0.491 4.451 3.960 -0.000 0.000 0.214 58 G HA3 0.491 4.451 3.960 -0.000 0.000 0.214 58 G C 0.949 175.936 174.900 0.145 0.000 1.136 58 G CA 0.470 45.634 45.100 0.106 0.000 0.789 58 G HN 1.666 nan 8.290 nan 0.000 0.536 59 G N -0.892 108.035 108.800 0.212 0.000 2.298 59 G HA2 0.010 3.970 3.960 -0.000 0.000 0.309 59 G HA3 0.010 3.970 3.960 -0.000 0.000 0.309 59 G C 0.855 175.929 174.900 0.290 0.000 1.279 59 G CA 0.313 45.575 45.100 0.270 0.000 1.042 59 G HN 0.268 nan 8.290 nan 0.000 0.480 60 S N -0.834 115.052 115.700 0.311 0.000 2.368 60 S HA -0.201 4.269 4.470 -0.000 0.000 0.226 60 S C 2.556 177.309 174.600 0.254 0.000 1.044 60 S CA 2.316 60.677 58.200 0.269 0.000 1.062 60 S CB -0.503 62.841 63.200 0.241 0.000 0.931 60 S HN 0.997 nan 8.310 nan 0.000 0.440 61 V N 1.843 121.901 119.914 0.240 0.000 2.295 61 V HA -0.191 3.929 4.120 -0.000 0.000 0.246 61 V C 2.645 178.870 176.094 0.219 0.000 1.049 61 V CA 1.703 64.158 62.300 0.259 0.000 1.024 61 V CB -1.271 30.600 31.823 0.081 0.000 0.648 61 V HN 0.561 nan 8.190 nan 0.000 0.447 62 A N 0.439 123.355 122.820 0.160 0.000 1.933 62 A HA -0.233 4.087 4.320 -0.000 0.000 0.218 62 A C 2.053 179.729 177.584 0.153 0.000 1.175 62 A CA 2.092 54.206 52.037 0.127 0.000 0.628 62 A CB -0.663 18.413 19.000 0.127 0.000 0.814 62 A HN 0.602 nan 8.150 nan 0.000 0.444 63 N N 0.124 118.966 118.700 0.236 0.000 2.142 63 N HA -0.067 4.673 4.740 -0.000 0.000 0.186 63 N C 1.608 177.245 175.510 0.211 0.000 1.023 63 N CA 1.482 54.713 53.050 0.301 0.000 0.852 63 N CB -0.450 38.205 38.487 0.280 0.000 0.998 63 N HN 0.564 nan 8.380 nan 0.000 0.424 64 I N 1.164 121.848 120.570 0.190 0.000 2.315 64 I HA -0.201 3.969 4.170 -0.000 0.000 0.248 64 I C 1.585 177.779 176.117 0.128 0.000 1.117 64 I CA 0.733 62.114 61.300 0.135 0.000 1.404 64 I CB -0.192 37.868 38.000 0.101 0.000 1.071 64 I HN 0.084 nan 8.210 nan 0.000 0.419 65 N N 1.188 119.995 118.700 0.177 0.000 2.166 65 N HA -0.132 4.608 4.740 -0.000 0.000 0.186 65 N C 1.899 177.401 175.510 -0.013 0.000 1.019 65 N CA 1.606 54.725 53.050 0.115 0.000 0.856 65 N CB -0.312 38.230 38.487 0.092 0.000 0.993 65 N HN 0.350 nan 8.380 nan 0.000 0.426 66 A N 1.074 123.830 122.820 -0.106 0.000 1.930 66 A HA -0.018 4.301 4.320 -0.000 0.000 0.217 66 A C 2.320 179.805 177.584 -0.166 0.000 1.175 66 A CA 0.749 52.582 52.037 -0.339 0.000 0.627 66 A CB -0.517 17.883 19.000 -1.001 0.000 0.815 66 A HN 0.195 nan 8.150 nan 0.000 0.443 67 I N -0.282 120.288 120.570 -0.000 0.000 2.252 67 I HA -0.233 3.936 4.170 -0.000 0.000 0.245 67 I C 2.410 178.542 176.117 0.025 0.000 1.102 67 I CA 1.654 62.992 61.300 0.062 0.000 1.385 67 I CB -0.399 37.655 38.000 0.089 0.000 1.064 67 I HN 0.431 nan 8.210 nan 0.000 0.414 68 N N 1.393 120.102 118.700 0.015 0.000 2.166 68 N HA -0.141 4.599 4.740 -0.000 0.000 0.186 68 N C 1.710 177.220 175.510 -0.001 0.000 1.019 68 N CA 1.584 54.641 53.050 0.011 0.000 0.856 68 N CB -0.055 38.443 38.487 0.020 0.000 0.993 68 N HN 0.301 nan 8.380 nan 0.000 0.426 69 A N -1.007 121.800 122.820 -0.021 0.000 2.168 69 A HA 0.302 4.622 4.320 -0.000 0.000 0.215 69 A C 1.610 179.177 177.584 -0.028 0.000 1.152 69 A CA 1.031 53.049 52.037 -0.033 0.000 0.716 69 A CB -0.723 18.240 19.000 -0.063 0.000 0.794 69 A HN 0.563 nan 8.150 nan 0.000 0.465 70 G N -1.061 107.728 108.800 -0.018 0.000 2.157 70 G HA2 -0.255 3.704 3.960 -0.000 0.000 0.239 70 G HA3 -0.255 3.704 3.960 -0.000 0.000 0.239 70 G C 0.541 175.446 174.900 0.008 0.000 0.982 70 G CA 0.632 45.735 45.100 0.006 0.000 0.650 70 G HN 0.565 nan 8.290 nan 0.000 0.527 71 E N -1.147 119.025 120.200 -0.047 0.000 2.122 71 E HA 0.219 4.568 4.350 -0.000 0.000 0.190 71 E C 0.227 176.921 176.600 0.157 0.000 0.977 71 E CA 0.495 56.860 56.400 -0.058 0.000 0.820 71 E CB 0.200 29.738 29.700 -0.271 0.000 0.770 71 E HN 0.403 nan 8.360 nan 0.000 0.462 72 F N 1.012 120.975 119.950 0.023 0.000 2.522 72 F HA 0.385 4.912 4.527 -0.000 0.000 0.324 72 F C 0.480 176.281 175.800 0.002 0.000 1.077 72 F CA -1.619 56.392 58.000 0.017 0.000 0.944 72 F CB 1.544 40.556 39.000 0.020 0.000 1.175 72 F HN -0.258 nan 8.300 nan 0.000 0.468 76 L N 0.453 121.522 121.223 -0.256 0.000 2.343 76 L HA 0.901 5.241 4.340 -0.000 0.000 0.275 76 L C 0.564 177.140 176.870 -0.490 0.000 1.056 76 L CA 0.765 55.282 54.840 -0.538 0.000 0.804 76 L CB 1.652 43.041 42.059 -1.118 0.000 1.203 76 L HN 1.552 nan 8.230 nan 0.000 0.440 77 A N 1.867 124.470 122.820 -0.363 0.000 2.608 77 A HA 0.591 4.911 4.320 -0.000 0.000 0.292 77 A C -1.391 176.189 177.584 -0.008 0.000 1.066 77 A CA -0.767 51.235 52.037 -0.057 0.000 0.676 77 A CB 1.001 19.991 19.000 -0.016 0.000 1.277 77 A HN 0.578 nan 8.150 nan 0.000 0.413 78 Q N 1.079 120.924 119.800 0.074 0.000 2.373 78 Q HA 0.109 4.448 4.340 -0.000 0.000 0.255 78 Q C 0.982 176.879 176.000 -0.171 0.000 0.980 78 Q CA -0.195 55.594 55.803 -0.024 0.000 0.882 78 Q CB 0.868 29.601 28.738 -0.009 0.000 1.249 78 Q HN 0.802 nan 8.270 nan 0.000 0.438 79 N N 2.453 121.007 118.700 -0.244 0.000 2.166 79 N HA -0.232 4.508 4.740 -0.000 0.000 0.186 79 N C 0.893 175.932 175.510 -0.785 0.000 1.019 79 N CA 1.993 54.813 53.050 -0.383 0.000 0.856 79 N CB -0.328 37.990 38.487 -0.281 0.000 0.993 79 N HN 0.698 nan 8.380 nan 0.000 0.426 80 D N 1.442 121.303 120.400 -0.897 0.000 2.097 80 D HA -0.138 4.501 4.640 -0.000 0.000 0.197 80 D C 1.937 177.570 176.300 -1.112 0.000 0.984 80 D CA 0.622 53.811 54.000 -1.352 0.000 0.826 80 D CB -0.384 39.960 40.800 -0.759 0.000 0.973 80 D HN 0.202 nan 8.370 nan 0.000 0.460 81 I N 1.724 122.010 120.570 -0.473 0.000 2.286 81 I HA -0.142 4.028 4.170 -0.000 0.000 0.248 81 I C 2.741 178.775 176.117 -0.138 0.000 1.115 81 I CA 0.936 62.172 61.300 -0.107 0.000 1.392 81 I CB -1.473 36.590 38.000 0.105 0.000 1.065 81 I HN 0.065 nan 8.210 nan 0.000 0.418 82 A N 0.177 122.865 122.820 -0.220 0.000 1.902 82 A HA -0.276 4.044 4.320 -0.000 0.000 0.217 82 A C 2.379 179.864 177.584 -0.165 0.000 1.181 82 A CA 1.472 53.400 52.037 -0.181 0.000 0.623 82 A CB -1.078 17.823 19.000 -0.165 0.000 0.818 82 A HN 0.458 nan 8.150 nan 0.000 0.443 83 Y N -0.504 119.561 120.300 -0.392 0.000 2.114 83 Y HA -0.260 4.290 4.550 -0.000 0.000 0.284 83 Y C 2.203 178.101 175.900 -0.003 0.000 1.143 83 Y CA 1.947 59.915 58.100 -0.221 0.000 1.135 83 Y CB -0.548 37.697 38.460 -0.359 0.000 0.980 83 Y HN 0.387 nan 8.280 nan 0.000 0.499 84 Y N -0.070 120.269 120.300 0.065 0.000 2.207 84 Y HA -0.203 4.346 4.550 -0.000 0.000 0.287 84 Y C 2.685 178.540 175.900 -0.075 0.000 1.156 84 Y CA 0.689 58.831 58.100 0.071 0.000 1.182 84 Y CB -1.633 36.982 38.460 0.258 0.000 0.979 84 Y HN 0.254 nan 8.280 nan 0.000 0.521 85 A N -0.655 122.054 122.820 -0.184 0.000 1.855 85 A HA -0.248 4.072 4.320 -0.000 0.000 0.215 85 A C 2.144 179.507 177.584 -0.369 0.000 1.191 85 A CA 1.571 53.122 52.037 -0.810 0.000 0.613 85 A CB -1.475 16.796 19.000 -1.216 0.000 0.829 85 A HN 0.482 nan 8.150 nan 0.000 0.442 86 Y N 0.382 120.477 120.300 -0.341 0.000 2.256 86 Y HA -0.200 4.350 4.550 -0.000 0.000 0.288 86 Y C 2.343 178.105 175.900 -0.229 0.000 1.155 86 Y CA 2.177 60.127 58.100 -0.249 0.000 1.203 86 Y CB 0.090 38.426 38.460 -0.206 0.000 0.980 86 Y HN 0.330 nan 8.280 nan 0.000 0.530 87 Q N -0.502 119.162 119.800 -0.226 0.000 2.408 87 Q HA 0.185 4.525 4.340 -0.000 0.000 0.205 87 Q C 1.356 177.279 176.000 -0.128 0.000 0.919 87 Q CA 0.821 56.483 55.803 -0.235 0.000 0.932 87 Q CB 0.091 28.611 28.738 -0.362 0.000 1.058 87 Q HN 0.570 nan 8.270 nan 0.000 0.517 88 G N 2.069 110.825 108.800 -0.073 0.000 2.314 88 G HA2 -0.282 3.678 3.960 -0.000 0.000 0.292 88 G HA3 -0.282 3.678 3.960 -0.000 0.000 0.292 88 G C 0.272 175.211 174.900 0.065 0.000 1.059 88 G CA 0.481 45.595 45.100 0.023 0.000 0.982 88 G HN 0.498 nan 8.290 nan 0.000 0.505 89 C N -3.761 115.606 119.300 0.112 0.000 3.335 89 C HA 0.790 5.250 4.460 -0.000 0.000 0.356 89 C C 1.957 176.996 174.990 0.082 0.000 1.570 89 C CA 0.216 59.291 59.018 0.095 0.000 1.271 89 C CB 1.104 28.902 27.740 0.097 0.000 1.873 89 C HN 1.835 nan 8.230 nan 0.000 0.439 90 C N 0.126 119.427 119.300 0.002 0.000 5.883 90 C HA -0.238 4.222 4.460 -0.000 0.000 0.328 90 C C 0.505 175.395 174.990 -0.167 0.000 2.430 90 C CA 1.511 60.446 59.018 -0.139 0.000 2.194 90 C CB -2.955 24.512 27.740 -0.455 0.000 3.232 90 C HN 1.255 nan 8.230 nan 0.000 0.263 91 I N -2.553 117.941 120.570 -0.127 0.000 2.689 91 I HA 0.535 4.705 4.170 -0.000 0.000 0.299 91 I C -1.964 174.113 176.117 -0.067 0.000 1.059 91 I CA -2.452 58.791 61.300 -0.095 0.000 1.055 91 I CB 1.498 39.462 38.000 -0.061 0.000 1.243 91 I HN -0.265 nan 8.210 nan 0.000 0.425 92 P HA -0.182 nan 4.420 nan 0.000 0.217 92 P C 1.467 178.673 177.300 -0.158 0.000 1.148 92 P CA 2.030 65.068 63.100 -0.102 0.000 0.828 92 P CB 0.153 31.790 31.700 -0.104 0.000 0.783 93 A N -2.111 120.536 122.820 -0.288 0.000 2.019 93 A HA -0.115 4.205 4.320 -0.000 0.000 0.219 93 A C 1.558 178.747 177.584 -0.658 0.000 1.164 93 A CA 1.413 53.117 52.037 -0.554 0.000 0.644 93 A CB -1.337 17.145 19.000 -0.864 0.000 0.805 93 A HN 0.243 nan 8.150 nan 0.000 0.449 94 F N -1.534 118.428 119.950 0.021 0.000 2.767 94 F HA 0.242 4.769 4.527 -0.000 0.000 0.323 94 F C 0.534 176.335 175.800 0.003 0.000 1.091 94 F CA -0.568 57.443 58.000 0.019 0.000 1.192 94 F CB 0.387 39.415 39.000 0.048 0.000 1.056 94 F HN 0.023 nan 8.300 nan 0.000 0.571 95 E N 1.073 121.344 120.200 0.118 0.000 2.558 95 E HA 0.299 4.649 4.350 -0.000 0.000 0.255 95 E C 1.159 177.789 176.600 0.049 0.000 0.968 95 E CA 1.157 57.598 56.400 0.067 0.000 0.939 95 E CB 0.432 30.145 29.700 0.022 0.000 0.921 95 E HN 0.469 nan 8.360 nan 0.000 0.477 96 G N 4.228 113.051 108.800 0.038 0.000 2.241 96 G HA2 -0.312 3.648 3.960 -0.000 0.000 0.244 96 G HA3 -0.312 3.648 3.960 -0.000 0.000 0.244 96 G C 0.258 175.169 174.900 0.018 0.000 0.998 96 G CA 0.388 45.501 45.100 0.020 0.000 0.621 96 G HN 0.597 nan 8.290 nan 0.000 0.519 97 K N 1.122 121.546 120.400 0.039 0.000 2.740 97 K HA 0.496 4.816 4.320 -0.000 0.000 0.246 97 K C -2.943 173.665 176.600 0.014 0.000 1.021 97 K CA -1.754 54.547 56.287 0.023 0.000 1.021 97 K CB 2.040 34.562 32.500 0.037 0.000 1.233 97 K HN 0.040 nan 8.250 nan 0.000 0.497 98 P HA -0.015 nan 4.420 nan 0.000 0.269 98 P C -0.903 176.303 177.300 -0.156 0.000 1.209 98 P CA -0.464 62.550 63.100 -0.143 0.000 0.776 98 P CB 0.810 32.378 31.700 -0.221 0.000 0.876 99 V N 4.657 124.439 119.914 -0.219 0.000 2.239 99 V HA 0.121 4.241 4.120 -0.000 0.000 0.267 99 V C 1.031 177.014 176.094 -0.185 0.000 1.056 99 V CA -0.212 61.983 62.300 -0.174 0.000 0.830 99 V CB 0.540 32.228 31.823 -0.224 0.000 1.090 99 V HN 0.486 nan 8.190 nan 0.000 0.459 100 K N 1.401 121.670 120.400 -0.219 0.000 2.505 100 K HA 0.033 4.353 4.320 -0.000 0.000 0.192 100 K C 1.735 178.354 176.600 0.032 0.000 1.025 100 K CA 0.611 56.760 56.287 -0.230 0.000 1.086 100 K CB 0.038 32.367 32.500 -0.284 0.000 0.840 100 K HN 0.776 nan 8.250 nan 0.000 0.514 101 T N -1.309 113.257 114.554 0.020 0.000 3.129 101 T HA 0.138 4.488 4.350 -0.000 0.000 0.251 101 T C 1.101 175.842 174.700 0.070 0.000 1.117 101 T CA -0.363 61.762 62.100 0.042 0.000 1.034 101 T CB -0.612 68.266 68.868 0.018 0.000 0.968 101 T HN 0.214 nan 8.240 nan 0.000 0.526 102 I N -1.109 119.520 120.570 0.099 0.000 2.498 102 I HA 0.782 4.952 4.170 -0.000 0.000 0.301 102 I C -0.366 175.785 176.117 0.056 0.000 0.984 102 I CA -1.406 59.937 61.300 0.070 0.000 1.204 102 I CB 1.374 39.393 38.000 0.031 0.000 1.362 102 I HN -0.230 nan 8.210 nan 0.000 0.471 103 R N 3.512 124.033 120.500 0.036 0.000 2.725 103 R HA 0.711 5.050 4.340 -0.000 0.000 0.277 103 R C -1.006 175.302 176.300 0.013 0.000 0.987 103 R CA -0.939 55.170 56.100 0.015 0.000 0.901 103 R CB 2.190 32.544 30.300 0.090 0.000 1.207 103 R HN 0.918 nan 8.270 nan 0.000 0.463 104 A N 2.165 124.979 122.820 -0.009 0.000 2.316 104 A HA 0.530 4.850 4.320 -0.000 0.000 0.284 104 A C 0.823 178.444 177.584 0.063 0.000 1.115 104 A CA -0.351 51.687 52.037 0.002 0.000 0.812 104 A CB 0.501 19.484 19.000 -0.028 0.000 1.064 104 A HN 0.708 nan 8.150 nan 0.000 0.489 105 L N 0.277 121.536 121.223 0.059 0.000 2.624 105 L HA 0.507 4.847 4.340 -0.000 0.000 0.222 105 L C 0.769 177.691 176.870 0.087 0.000 1.046 105 L CA 0.913 55.802 54.840 0.081 0.000 0.872 105 L CB 0.243 42.342 42.059 0.067 0.000 1.190 105 L HN 0.852 nan 8.230 nan 0.000 0.487 106 A N -0.002 122.858 122.820 0.066 0.000 2.585 106 A HA 0.682 5.002 4.320 -0.000 0.000 0.299 106 A C -1.363 176.289 177.584 0.113 0.000 1.047 106 A CA -0.138 51.945 52.037 0.077 0.000 0.723 106 A CB 0.619 19.593 19.000 -0.044 0.000 1.275 106 A HN 0.021 nan 8.150 nan 0.000 0.408 107 A N 1.166 124.048 122.820 0.102 0.000 2.328 107 A HA 0.658 4.978 4.320 -0.000 0.000 0.284 107 A C 0.547 178.291 177.584 0.266 0.000 1.160 107 A CA -0.277 51.814 52.037 0.089 0.000 0.818 107 A CB -0.100 18.915 19.000 0.025 0.000 1.087 107 A HN 1.040 nan 8.150 nan 0.000 0.504 108 L N 1.218 122.569 121.223 0.213 0.000 2.435 108 L HA 0.302 4.641 4.340 -0.000 0.000 0.195 108 L C 0.243 177.406 176.870 0.488 0.000 1.072 108 L CA 0.354 55.464 54.840 0.451 0.000 0.833 108 L CB -0.225 42.011 42.059 0.294 0.000 1.081 108 L HN 0.889 nan 8.230 nan 0.000 0.485 109 Y N -3.736 116.705 120.300 0.235 0.000 2.741 109 Y HA 0.589 5.139 4.550 -0.000 0.000 0.339 109 Y C -3.224 172.633 175.900 -0.072 0.000 1.226 109 Y CA -3.059 55.111 58.100 0.116 0.000 1.072 109 Y CB -0.108 38.477 38.460 0.208 0.000 1.331 109 Y HN -0.258 nan 8.280 nan 0.000 0.453 110 P HA 0.249 nan 4.420 nan 0.000 0.276 110 P C -1.195 176.039 177.300 -0.110 0.000 1.230 110 P CA -0.069 62.899 63.100 -0.219 0.000 0.776 110 P CB 0.842 32.289 31.700 -0.421 0.000 0.888 111 E N 1.681 121.807 120.200 -0.124 0.000 2.113 111 E HA 0.299 4.648 4.350 -0.000 0.000 0.273 111 E C -0.673 175.847 176.600 -0.133 0.000 0.924 111 E CA -0.786 55.578 56.400 -0.059 0.000 0.764 111 E CB 1.273 30.955 29.700 -0.030 0.000 1.104 111 E HN 0.164 nan 8.360 nan 0.000 0.406 112 V N 3.180 122.991 119.914 -0.171 0.000 2.481 112 V HA 0.133 4.252 4.120 -0.000 0.000 0.286 112 V C 0.344 176.458 176.094 0.032 0.000 1.042 112 V CA -0.877 61.292 62.300 -0.219 0.000 0.928 112 V CB 1.611 33.135 31.823 -0.500 0.000 0.986 112 V HN 0.419 nan 8.190 nan 0.000 0.462 113 V N 4.845 124.792 119.914 0.055 0.000 2.397 113 V HA 0.151 4.271 4.120 -0.000 0.000 0.262 113 V C -0.094 176.049 176.094 0.082 0.000 1.047 113 V CA -0.204 62.193 62.300 0.162 0.000 1.003 113 V CB -0.523 31.423 31.823 0.204 0.000 1.037 113 V HN 0.824 nan 8.190 nan 0.000 0.480 114 H N 2.893 121.983 119.070 0.034 0.000 2.517 114 H HA 0.506 5.062 4.556 -0.000 0.000 0.317 114 H C -0.261 174.990 175.328 -0.129 0.000 1.080 114 H CA -0.447 55.586 56.048 -0.025 0.000 1.301 114 H CB 1.468 31.213 29.762 -0.027 0.000 1.425 114 H HN 0.389 nan 8.280 nan 0.000 0.471 115 V N 5.452 125.281 119.914 -0.141 0.000 2.284 115 V HA 0.168 4.288 4.120 -0.000 0.000 0.274 115 V C -0.299 175.646 176.094 -0.248 0.000 1.023 115 V CA -0.701 61.344 62.300 -0.424 0.000 0.808 115 V CB 0.837 32.323 31.823 -0.561 0.000 1.035 115 V HN 0.503 nan 8.190 nan 0.000 0.445 116 V N 3.836 123.633 119.914 -0.195 0.000 2.465 116 V HA 0.827 4.946 4.120 -0.000 0.000 0.279 116 V C 0.518 176.533 176.094 -0.131 0.000 1.045 116 V CA -0.182 62.041 62.300 -0.129 0.000 0.938 116 V CB 1.393 33.153 31.823 -0.104 0.000 0.986 116 V HN 0.899 nan 8.190 nan 0.000 0.467 117 A N 5.093 127.854 122.820 -0.099 0.000 2.414 117 A HA 0.725 5.045 4.320 -0.000 0.000 0.306 117 A C -0.230 177.321 177.584 -0.055 0.000 1.054 117 A CA -0.928 51.061 52.037 -0.081 0.000 0.724 117 A CB 1.238 20.188 19.000 -0.084 0.000 1.267 117 A HN 0.783 nan 8.150 nan 0.000 0.418 118 R N 1.175 121.647 120.500 -0.046 0.000 2.543 118 R HA 0.134 4.474 4.340 -0.000 0.000 0.277 118 R C 0.513 176.796 176.300 -0.027 0.000 1.074 118 R CA -0.137 55.943 56.100 -0.033 0.000 1.076 118 R CB 0.842 31.124 30.300 -0.030 0.000 0.993 118 R HN 0.755 nan 8.270 nan 0.000 0.459 119 K N 1.303 121.691 120.400 -0.019 0.000 2.283 119 K HA -0.125 4.195 4.320 -0.000 0.000 0.202 119 K C 0.786 177.378 176.600 -0.012 0.000 1.048 119 K CA 1.332 57.610 56.287 -0.014 0.000 0.948 119 K CB 0.129 32.625 32.500 -0.008 0.000 0.742 119 K HN 0.626 nan 8.250 nan 0.000 0.458 120 D N -0.504 119.888 120.400 -0.013 0.000 2.342 120 D HA 0.024 4.664 4.640 -0.000 0.000 0.221 120 D C 0.788 177.080 176.300 -0.012 0.000 1.101 120 D CA 0.037 54.030 54.000 -0.011 0.000 0.837 120 D CB 0.446 41.240 40.800 -0.010 0.000 0.938 120 D HN 0.026 nan 8.370 nan 0.000 0.508 121 A N 0.216 123.026 122.820 -0.016 0.000 2.387 121 A HA 0.538 4.858 4.320 -0.000 0.000 0.234 121 A C 1.622 179.197 177.584 -0.015 0.000 1.253 121 A CA 0.181 52.208 52.037 -0.017 0.000 0.894 121 A CB -0.391 18.595 19.000 -0.023 0.000 0.963 121 A HN 0.400 nan 8.150 nan 0.000 0.508 122 G N 0.007 108.799 108.800 -0.012 0.000 2.295 122 G HA2 -0.220 3.740 3.960 -0.000 0.000 0.287 122 G HA3 -0.220 3.740 3.960 -0.000 0.000 0.287 122 G C -0.166 174.727 174.900 -0.013 0.000 1.055 122 G CA 0.583 45.678 45.100 -0.009 0.000 0.922 122 G HN 0.572 nan 8.290 nan 0.000 0.503 123 I N -0.649 119.909 120.570 -0.020 0.000 2.439 123 I HA 0.456 4.626 4.170 -0.000 0.000 0.283 123 I C 0.843 176.940 176.117 -0.034 0.000 1.023 123 I CA -1.133 60.149 61.300 -0.030 0.000 1.100 123 I CB 1.629 39.602 38.000 -0.044 0.000 1.238 123 I HN -0.024 nan 8.210 nan 0.000 0.445 124 R N 2.314 122.797 120.500 -0.028 0.000 2.369 124 R HA 0.238 4.578 4.340 -0.000 0.000 0.210 124 R C 0.484 176.763 176.300 -0.035 0.000 0.881 124 R CA 0.443 56.528 56.100 -0.024 0.000 1.031 124 R CB 0.867 31.163 30.300 -0.007 0.000 1.184 124 R HN 0.715 nan 8.270 nan 0.000 0.581 125 T N -3.725 110.801 114.554 -0.046 0.000 2.865 125 T HA 0.313 4.663 4.350 -0.000 0.000 0.294 125 T C 1.240 175.843 174.700 -0.162 0.000 1.119 125 T CA -0.687 61.368 62.100 -0.076 0.000 1.007 125 T CB 1.904 70.772 68.868 0.000 0.000 1.225 125 T HN -0.257 nan 8.240 nan 0.000 0.515 126 V N 1.338 121.032 119.914 -0.366 0.000 2.392 126 V HA -0.089 4.031 4.120 -0.000 0.000 0.249 126 V C 3.140 179.092 176.094 -0.236 0.000 1.059 126 V CA 2.434 64.445 62.300 -0.482 0.000 1.051 126 V CB -1.522 29.571 31.823 -1.217 0.000 0.658 126 V HN 1.063 nan 8.190 nan 0.000 0.455 127 A N -0.286 122.465 122.820 -0.115 0.000 2.019 127 A HA -0.237 4.083 4.320 -0.000 0.000 0.219 127 A C 1.875 179.479 177.584 0.033 0.000 1.164 127 A CA 1.819 53.895 52.037 0.065 0.000 0.644 127 A CB -0.495 18.599 19.000 0.157 0.000 0.805 127 A HN 0.553 nan 8.150 nan 0.000 0.449 128 D N -0.098 120.301 120.400 -0.002 0.000 2.371 128 D HA -0.012 4.628 4.640 -0.000 0.000 0.221 128 D C 1.527 177.828 176.300 0.001 0.000 0.986 128 D CA 0.420 54.421 54.000 0.001 0.000 0.899 128 D CB -0.132 40.662 40.800 -0.011 0.000 0.902 128 D HN 0.485 nan 8.370 nan 0.000 0.530 129 L N 0.377 121.602 121.223 0.003 0.000 2.465 129 L HA -0.044 4.296 4.340 -0.000 0.000 0.224 129 L C 1.362 178.252 176.870 0.034 0.000 1.145 129 L CA 0.289 55.142 54.840 0.022 0.000 0.834 129 L CB -0.306 41.789 42.059 0.060 0.000 0.944 129 L HN -0.144 nan 8.230 nan 0.000 0.451 130 K N 1.038 121.461 120.400 0.038 0.000 2.453 130 K HA 0.060 4.380 4.320 -0.000 0.000 0.280 130 K C 1.111 177.726 176.600 0.026 0.000 1.045 130 K CA 0.847 57.158 56.287 0.040 0.000 1.059 130 K CB 0.203 32.729 32.500 0.043 0.000 0.901 130 K HN 0.233 nan 8.250 nan 0.000 0.475 131 G N 3.043 111.857 108.800 0.023 0.000 2.162 131 G HA2 -0.228 3.731 3.960 -0.000 0.000 0.260 131 G HA3 -0.228 3.731 3.960 -0.000 0.000 0.260 131 G C -0.202 174.700 174.900 0.004 0.000 0.976 131 G CA 0.283 45.391 45.100 0.013 0.000 0.655 131 G HN 0.551 nan 8.290 nan 0.000 0.533 132 K N -0.103 120.299 120.400 0.004 0.000 2.106 132 K HA 0.544 4.863 4.320 -0.000 0.000 0.246 132 K C 0.562 177.152 176.600 -0.015 0.000 0.987 132 K CA -0.851 55.433 56.287 -0.005 0.000 0.904 132 K CB 0.806 33.304 32.500 -0.004 0.000 1.071 132 K HN 0.280 nan 8.250 nan 0.000 0.453 133 R N 0.773 121.260 120.500 -0.022 0.000 2.205 133 R HA 0.314 4.654 4.340 -0.000 0.000 0.342 133 R C -0.556 175.722 176.300 -0.037 0.000 1.058 133 R CA -0.418 55.661 56.100 -0.035 0.000 0.904 133 R CB 0.547 30.826 30.300 -0.033 0.000 1.089 133 R HN 0.153 nan 8.270 nan 0.000 0.471 134 V N 3.954 123.837 119.914 -0.052 0.000 2.540 134 V HA 0.229 4.349 4.120 -0.000 0.000 0.302 134 V C 0.068 176.119 176.094 -0.072 0.000 1.035 134 V CA -0.996 61.284 62.300 -0.032 0.000 0.873 134 V CB 2.177 34.011 31.823 0.017 0.000 0.992 134 V HN 0.418 nan 8.190 nan 0.000 0.428 135 V N 5.922 125.816 119.914 -0.034 0.000 2.387 135 V HA 0.064 4.184 4.120 -0.000 0.000 0.260 135 V C 1.101 177.183 176.094 -0.021 0.000 1.054 135 V CA 0.309 62.572 62.300 -0.063 0.000 0.967 135 V CB 1.313 33.097 31.823 -0.066 0.000 1.036 135 V HN 0.857 nan 8.190 nan 0.000 0.481 136 V N 2.433 122.253 119.914 -0.156 0.000 3.623 136 V HA 0.678 4.798 4.120 -0.000 0.000 0.271 136 V C 0.844 176.882 176.094 -0.094 0.000 1.248 136 V CA 0.730 62.889 62.300 -0.235 0.000 1.156 136 V CB -0.730 30.706 31.823 -0.644 0.000 0.870 136 V HN 1.190 nan 8.190 nan 0.000 0.453 137 G N -0.429 108.335 108.800 -0.060 0.000 2.347 137 G HA2 0.085 4.045 3.960 -0.000 0.000 0.477 137 G HA3 0.085 4.045 3.960 -0.000 0.000 0.477 137 G C -1.585 173.284 174.900 -0.051 0.000 1.349 137 G CA -0.193 44.890 45.100 -0.029 0.000 1.000 137 G HN 0.329 nan 8.290 nan 0.000 0.605 138 D N -1.103 119.274 120.400 -0.038 0.000 2.383 138 D HA 0.482 5.122 4.640 -0.000 0.000 0.248 138 D C 0.947 177.249 176.300 0.003 0.000 1.170 138 D CA -0.213 53.769 54.000 -0.030 0.000 0.977 138 D CB 1.573 42.359 40.800 -0.024 0.000 1.120 138 D HN 0.409 nan 8.370 nan 0.000 0.481 139 V N 1.407 121.322 119.914 0.001 0.000 2.529 139 V HA 0.365 4.485 4.120 -0.000 0.000 0.292 139 V C 1.478 177.589 176.094 0.028 0.000 1.028 139 V CA 0.875 63.181 62.300 0.011 0.000 1.074 139 V CB 0.404 32.228 31.823 0.002 0.000 0.958 139 V HN 0.889 nan 8.190 nan 0.000 0.481 140 G N 3.861 112.678 108.800 0.029 0.000 2.147 140 G HA2 -0.227 3.733 3.960 -0.000 0.000 0.244 140 G HA3 -0.227 3.733 3.960 -0.000 0.000 0.244 140 G C 0.252 175.203 174.900 0.085 0.000 1.005 140 G CA 0.228 45.354 45.100 0.044 0.000 0.713 140 G HN 1.227 nan 8.290 nan 0.000 0.515 141 S N -1.032 114.717 115.700 0.082 0.000 2.646 141 S HA 0.690 5.160 4.470 -0.000 0.000 0.276 141 S C 1.580 176.254 174.600 0.124 0.000 1.222 141 S CA 0.458 58.726 58.200 0.113 0.000 1.014 141 S CB 1.877 65.134 63.200 0.096 0.000 0.991 141 S HN 1.282 nan 8.310 nan 0.000 0.533 142 G N 0.486 109.376 108.800 0.149 0.000 2.430 142 G HA2 -0.022 3.938 3.960 -0.000 0.000 0.216 142 G HA3 -0.022 3.938 3.960 -0.000 0.000 0.216 142 G C 1.151 176.134 174.900 0.137 0.000 1.146 142 G CA 0.742 45.930 45.100 0.147 0.000 0.793 142 G HN 0.724 nan 8.290 nan 0.000 0.537 143 T N 0.611 115.255 114.554 0.150 0.000 2.665 143 T HA -0.179 4.171 4.350 -0.000 0.000 0.268 143 T C 2.068 176.843 174.700 0.125 0.000 1.035 143 T CA 1.643 63.849 62.100 0.176 0.000 1.151 143 T CB -0.204 68.799 68.868 0.225 0.000 0.862 143 T HN 0.518 nan 8.240 nan 0.000 0.438 144 E N 0.247 120.506 120.200 0.099 0.000 2.118 144 E HA -0.213 4.137 4.350 -0.000 0.000 0.195 144 E C 2.333 178.987 176.600 0.090 0.000 0.992 144 E CA 0.936 57.399 56.400 0.104 0.000 0.804 144 E CB 0.055 29.825 29.700 0.117 0.000 0.741 144 E HN 0.396 nan 8.360 nan 0.000 0.458 145 Q N 0.451 120.290 119.800 0.066 0.000 2.050 145 Q HA -0.154 4.186 4.340 -0.000 0.000 0.202 145 Q C 1.787 177.798 176.000 0.020 0.000 0.980 145 Q CA 1.703 57.519 55.803 0.022 0.000 0.840 145 Q CB -0.721 28.062 28.738 0.075 0.000 0.898 145 Q HN 0.425 nan 8.270 nan 0.000 0.424 146 N N 0.930 119.694 118.700 0.106 0.000 2.120 146 N HA -0.107 4.633 4.740 -0.000 0.000 0.188 146 N C 1.798 177.363 175.510 0.092 0.000 1.024 146 N CA 1.154 54.322 53.050 0.197 0.000 0.852 146 N CB -0.180 38.488 38.487 0.302 0.000 1.003 146 N HN 0.272 nan 8.380 nan 0.000 0.424 147 A N 1.575 124.371 122.820 -0.039 0.000 1.883 147 A HA -0.187 4.133 4.320 -0.000 0.000 0.217 147 A C 2.131 179.625 177.584 -0.150 0.000 1.186 147 A CA 1.370 53.163 52.037 -0.408 0.000 0.624 147 A CB -0.612 17.914 19.000 -0.791 0.000 0.822 147 A HN 0.217 nan 8.150 nan 0.000 0.444 148 R N -0.420 120.042 120.500 -0.062 0.000 2.081 148 R HA -0.193 4.146 4.340 -0.000 0.000 0.235 148 R C 2.379 178.597 176.300 -0.137 0.000 1.131 148 R CA 1.930 57.887 56.100 -0.239 0.000 0.960 148 R CB -0.307 29.698 30.300 -0.491 0.000 0.856 148 R HN 0.734 nan 8.270 nan 0.000 0.436 149 Q N -0.064 119.669 119.800 -0.112 0.000 2.079 149 Q HA -0.122 4.217 4.340 -0.000 0.000 0.200 149 Q C 2.210 178.234 176.000 0.039 0.000 0.974 149 Q CA 1.523 57.278 55.803 -0.081 0.000 0.840 149 Q CB -0.041 28.556 28.738 -0.235 0.000 0.898 149 Q HN 0.425 nan 8.270 nan 0.000 0.430 150 I N 0.561 121.169 120.570 0.063 0.000 2.252 150 I HA -0.259 3.910 4.170 -0.000 0.000 0.245 150 I C 2.125 178.401 176.117 0.264 0.000 1.102 150 I CA 0.936 62.330 61.300 0.157 0.000 1.385 150 I CB -0.152 37.973 38.000 0.209 0.000 1.064 150 I HN 0.196 nan 8.210 nan 0.000 0.414 151 L N 0.414 121.745 121.223 0.180 0.000 2.083 151 L HA -0.235 4.105 4.340 -0.000 0.000 0.209 151 L C 2.584 179.571 176.870 0.195 0.000 1.083 151 L CA 1.471 56.434 54.840 0.204 0.000 0.752 151 L CB -0.505 41.651 42.059 0.162 0.000 0.899 151 L HN 0.313 nan 8.230 nan 0.000 0.433 152 E N 0.315 120.587 120.200 0.121 0.000 2.150 152 E HA -0.217 4.133 4.350 -0.000 0.000 0.193 152 E C 2.144 178.807 176.600 0.105 0.000 0.985 152 E CA 0.975 57.431 56.400 0.094 0.000 0.814 152 E CB 0.039 29.776 29.700 0.062 0.000 0.752 152 E HN 0.461 nan 8.360 nan 0.000 0.466 153 A N -0.258 122.637 122.820 0.125 0.000 2.067 153 A HA -0.126 4.194 4.320 -0.000 0.000 0.219 153 A C 1.085 178.619 177.584 -0.083 0.000 1.158 153 A CA 0.854 52.908 52.037 0.029 0.000 0.661 153 A CB -0.384 18.629 19.000 0.021 0.000 0.801 153 A HN 0.424 nan 8.150 nan 0.000 0.452 154 Y N -1.050 119.281 120.300 0.052 0.000 2.555 154 Y HA 0.376 4.925 4.550 -0.000 0.000 0.259 154 Y C 1.592 177.521 175.900 0.049 0.000 1.179 154 Y CA 0.211 58.343 58.100 0.052 0.000 1.230 154 Y CB 0.343 38.844 38.460 0.068 0.000 1.146 154 Y HN 0.402 nan 8.280 nan 0.000 0.526 155 G N 0.902 109.785 108.800 0.138 0.000 2.147 155 G HA2 -0.261 3.698 3.960 -0.000 0.000 0.244 155 G HA3 -0.261 3.698 3.960 -0.000 0.000 0.244 155 G C -0.329 174.634 174.900 0.104 0.000 1.005 155 G CA 0.230 45.388 45.100 0.097 0.000 0.713 155 G HN 0.288 nan 8.290 nan 0.000 0.515 156 L N -0.371 120.929 121.223 0.127 0.000 2.309 156 L HA 0.917 5.256 4.340 -0.000 0.000 0.261 156 L C 0.627 177.557 176.870 0.100 0.000 1.021 156 L CA -0.515 54.393 54.840 0.114 0.000 0.823 156 L CB 2.410 44.551 42.059 0.137 0.000 1.366 156 L HN 0.383 nan 8.230 nan 0.000 0.423 157 T N -3.839 110.777 114.554 0.103 0.000 2.887 157 T HA 0.437 4.787 4.350 -0.000 0.000 0.292 157 T C 0.653 175.491 174.700 0.231 0.000 1.087 157 T CA -0.601 61.552 62.100 0.088 0.000 1.009 157 T CB 1.124 70.012 68.868 0.033 0.000 1.203 157 T HN 0.230 nan 8.240 nan 0.000 0.518 158 F N 0.960 120.895 119.950 -0.025 0.000 2.202 158 F HA 0.020 4.547 4.527 -0.000 0.000 0.301 158 F C 1.962 177.752 175.800 -0.016 0.000 1.082 158 F CA 0.899 58.880 58.000 -0.032 0.000 1.313 158 F CB -1.080 37.893 39.000 -0.046 0.000 1.024 158 F HN 0.580 nan 8.300 nan 0.000 0.495 159 D N -0.177 120.333 120.400 0.183 0.000 2.264 159 D HA -0.121 4.519 4.640 -0.000 0.000 0.208 159 D C 1.660 178.004 176.300 0.073 0.000 0.966 159 D CA 0.912 54.971 54.000 0.098 0.000 0.864 159 D CB -0.288 40.551 40.800 0.066 0.000 0.933 159 D HN 0.256 nan 8.370 nan 0.000 0.499 160 D N -0.185 120.266 120.400 0.085 0.000 2.347 160 D HA 0.015 4.655 4.640 -0.000 0.000 0.213 160 D C 0.836 177.169 176.300 0.055 0.000 0.985 160 D CA 0.118 54.157 54.000 0.065 0.000 0.879 160 D CB 0.584 41.427 40.800 0.072 0.000 0.919 160 D HN 0.247 nan 8.370 nan 0.000 0.526 161 L N -0.021 121.235 121.223 0.056 0.000 2.439 161 L HA 0.253 4.592 4.340 -0.000 0.000 0.261 161 L C 2.037 178.911 176.870 0.007 0.000 1.153 161 L CA -0.432 54.421 54.840 0.022 0.000 0.808 161 L CB 0.910 42.958 42.059 -0.019 0.000 1.126 161 L HN -0.082 nan 8.230 nan 0.000 0.460 162 G N 0.725 109.523 108.800 -0.004 0.000 2.402 162 G HA2 -0.057 3.902 3.960 -0.000 0.000 0.216 162 G HA3 -0.057 3.902 3.960 -0.000 0.000 0.216 162 G C 0.437 175.326 174.900 -0.018 0.000 1.162 162 G CA 0.391 45.486 45.100 -0.008 0.000 0.777 162 G HN 0.628 nan 8.290 nan 0.000 0.539 163 Q N -1.053 118.725 119.800 -0.037 0.000 2.309 163 Q HA 0.568 4.908 4.340 -0.000 0.000 0.273 163 Q C -1.577 174.361 176.000 -0.104 0.000 1.040 163 Q CA -0.753 55.017 55.803 -0.055 0.000 0.834 163 Q CB 2.494 31.203 28.738 -0.049 0.000 1.345 163 Q HN 0.179 nan 8.270 nan 0.000 0.414 164 A N 3.648 126.385 122.820 -0.138 0.000 2.316 164 A HA 0.596 4.916 4.320 -0.000 0.000 0.324 164 A C -0.540 176.922 177.584 -0.203 0.000 1.375 164 A CA -0.434 51.438 52.037 -0.276 0.000 0.882 164 A CB -0.008 18.762 19.000 -0.382 0.000 1.152 164 A HN 0.660 nan 8.150 nan 0.000 0.512 165 I N 2.260 122.720 120.570 -0.183 0.000 2.353 165 I HA 0.362 4.532 4.170 -0.000 0.000 0.293 165 I C 0.312 176.352 176.117 -0.128 0.000 0.992 165 I CA -0.296 60.929 61.300 -0.126 0.000 1.268 165 I CB 1.433 39.375 38.000 -0.096 0.000 1.387 165 I HN 0.574 nan 8.210 nan 0.000 0.478 166 R N 6.321 126.765 120.500 -0.094 0.000 2.320 166 R HA 0.632 4.971 4.340 -0.000 0.000 0.319 166 R C -0.967 175.294 176.300 -0.065 0.000 0.969 166 R CA -0.494 55.561 56.100 -0.076 0.000 0.857 166 R CB 1.563 31.835 30.300 -0.047 0.000 1.160 166 R HN 0.575 nan 8.270 nan 0.000 0.491 167 V N -1.198 118.668 119.914 -0.080 0.000 3.202 167 V HA 0.605 4.725 4.120 -0.000 0.000 0.306 167 V C 0.190 176.221 176.094 -0.105 0.000 1.283 167 V CA -1.182 61.070 62.300 -0.080 0.000 1.065 167 V CB 1.716 33.490 31.823 -0.082 0.000 1.079 167 V HN 0.676 nan 8.190 nan 0.000 0.448 168 S N 0.681 116.320 115.700 -0.101 0.000 2.608 168 S HA 0.612 5.082 4.470 -0.000 0.000 0.261 168 S C 1.400 175.884 174.600 -0.193 0.000 1.314 168 S CA 0.191 58.316 58.200 -0.125 0.000 0.992 168 S CB 1.071 64.215 63.200 -0.094 0.000 0.935 168 S HN 2.074 nan 8.310 nan 0.000 0.564 169 A N 1.469 124.139 122.820 -0.250 0.000 1.902 169 A HA -0.019 4.301 4.320 -0.000 0.000 0.217 169 A C 2.398 179.873 177.584 -0.182 0.000 1.181 169 A CA 1.934 53.769 52.037 -0.336 0.000 0.623 169 A CB -1.607 17.209 19.000 -0.307 0.000 0.818 169 A HN 0.831 nan 8.150 nan 0.000 0.443 170 S N -0.394 115.234 115.700 -0.120 0.000 2.382 170 S HA -0.190 4.280 4.470 -0.000 0.000 0.228 170 S C 2.119 176.669 174.600 -0.083 0.000 1.027 170 S CA 1.560 59.710 58.200 -0.084 0.000 0.991 170 S CB -0.300 62.858 63.200 -0.071 0.000 0.823 170 S HN 0.707 nan 8.310 nan 0.000 0.469 171 Q N 0.319 120.064 119.800 -0.091 0.000 2.079 171 Q HA -0.018 4.322 4.340 -0.000 0.000 0.200 171 Q C 2.532 178.480 176.000 -0.087 0.000 0.974 171 Q CA 1.190 56.945 55.803 -0.078 0.000 0.840 171 Q CB -0.489 28.205 28.738 -0.075 0.000 0.898 171 Q HN 0.613 nan 8.270 nan 0.000 0.430 172 G N 1.998 110.728 108.800 -0.117 0.000 2.421 172 G HA2 -0.249 3.710 3.960 -0.000 0.000 0.216 172 G HA3 -0.249 3.710 3.960 -0.000 0.000 0.216 172 G C 1.537 176.375 174.900 -0.102 0.000 1.171 172 G CA 1.118 46.144 45.100 -0.123 0.000 0.775 172 G HN 0.498 nan 8.290 nan 0.000 0.543 173 I N -2.049 118.460 120.570 -0.102 0.000 2.546 173 I HA -0.051 4.118 4.170 -0.000 0.000 0.255 173 I C 2.414 178.495 176.117 -0.058 0.000 1.163 173 I CA 1.545 62.799 61.300 -0.077 0.000 1.457 173 I CB -0.278 37.681 38.000 -0.068 0.000 1.092 173 I HN 0.133 nan 8.210 nan 0.000 0.434 174 Q N 2.220 121.985 119.800 -0.057 0.000 2.084 174 Q HA -0.056 4.283 4.340 -0.000 0.000 0.202 174 Q C 1.394 177.368 176.000 -0.043 0.000 0.978 174 Q CA 1.078 56.854 55.803 -0.044 0.000 0.844 174 Q CB -0.175 28.538 28.738 -0.043 0.000 0.898 174 Q HN 0.602 nan 8.270 nan 0.000 0.426 178 D N 1.714 122.099 120.400 -0.025 0.000 2.340 178 D HA 0.080 4.720 4.640 -0.000 0.000 0.220 178 D C -0.368 175.919 176.300 -0.022 0.000 1.039 178 D CA 0.458 54.445 54.000 -0.022 0.000 0.866 178 D CB 0.294 41.081 40.800 -0.023 0.000 0.913 178 D HN 0.187 nan 8.370 nan 0.000 0.523 179 K N -0.306 120.080 120.400 -0.024 0.000 3.192 179 K HA -0.221 4.099 4.320 -0.000 0.000 0.278 179 K C 0.702 177.288 176.600 -0.024 0.000 1.164 179 K CA 0.300 56.573 56.287 -0.023 0.000 0.816 179 K CB -1.219 31.270 32.500 -0.019 0.000 1.256 179 K HN 0.200 nan 8.250 nan 0.000 0.497 180 R N -0.278 120.205 120.500 -0.028 0.000 2.362 180 R HA 0.275 4.614 4.340 -0.000 0.000 0.227 180 R C 0.422 176.702 176.300 -0.033 0.000 0.905 180 R CA 0.591 56.673 56.100 -0.029 0.000 1.067 180 R CB 0.911 31.193 30.300 -0.030 0.000 1.078 180 R HN 0.273 nan 8.270 nan 0.000 0.516 181 A N 0.028 122.827 122.820 -0.035 0.000 2.539 181 A HA 0.373 4.693 4.320 -0.000 0.000 0.296 181 A C -0.776 176.787 177.584 -0.036 0.000 1.073 181 A CA -0.823 51.191 52.037 -0.039 0.000 0.700 181 A CB 1.583 20.555 19.000 -0.047 0.000 1.296 181 A HN -0.033 nan 8.150 nan 0.000 0.405 182 D N 0.076 120.455 120.400 -0.034 0.000 2.431 182 D HA 0.395 5.035 4.640 -0.000 0.000 0.227 182 D C 0.644 176.919 176.300 -0.042 0.000 1.030 182 D CA 1.469 55.449 54.000 -0.033 0.000 0.897 182 D CB 0.888 41.672 40.800 -0.027 0.000 1.058 182 D HN 0.780 nan 8.370 nan 0.000 0.500 183 A N 0.411 123.206 122.820 -0.042 0.000 2.594 183 A HA 0.720 5.040 4.320 -0.000 0.000 0.291 183 A C -1.843 175.716 177.584 -0.041 0.000 1.105 183 A CA -0.606 51.394 52.037 -0.061 0.000 0.694 183 A CB 1.817 20.774 19.000 -0.071 0.000 1.291 183 A HN 0.099 nan 8.150 nan 0.000 0.410 184 L N 0.246 121.426 121.223 -0.073 0.000 2.482 184 L HA 0.812 5.152 4.340 -0.000 0.000 0.263 184 L C -2.029 174.823 176.870 -0.031 0.000 0.957 184 L CA -0.491 54.338 54.840 -0.018 0.000 0.836 184 L CB 1.547 43.569 42.059 -0.061 0.000 1.324 184 L HN 0.663 nan 8.230 nan 0.000 0.406 185 F N 4.400 124.334 119.950 -0.028 0.000 2.422 185 F HA 0.582 5.109 4.527 -0.000 0.000 0.333 185 F C -0.779 175.084 175.800 0.105 0.000 1.095 185 F CA -0.094 57.934 58.000 0.046 0.000 1.038 185 F CB 1.615 40.643 39.000 0.046 0.000 1.156 185 F HN 0.332 nan 8.300 nan 0.000 0.483 186 Y N 1.447 121.852 120.300 0.176 0.000 2.287 186 Y HA 0.236 4.785 4.550 -0.000 0.000 0.321 186 Y C -0.799 175.170 175.900 0.116 0.000 1.173 186 Y CA -1.602 56.541 58.100 0.073 0.000 1.124 186 Y CB 1.322 39.740 38.460 -0.071 0.000 1.201 186 Y HN 0.456 nan 8.280 nan 0.000 0.421 187 T N 5.510 120.229 114.554 0.275 0.000 2.782 187 T HA 0.560 4.910 4.350 -0.000 0.000 0.298 187 T C -0.638 173.961 174.700 -0.168 0.000 0.944 187 T CA -0.044 62.123 62.100 0.112 0.000 1.001 187 T CB 0.239 69.190 68.868 0.138 0.000 0.932 187 T HN 0.436 nan 8.240 nan 0.000 0.524 188 V N 2.710 122.489 119.914 -0.225 0.000 3.242 188 V HA 0.822 4.942 4.120 -0.000 0.000 0.298 188 V C 0.111 176.134 176.094 -0.118 0.000 1.352 188 V CA -0.676 61.368 62.300 -0.426 0.000 1.052 188 V CB 2.148 33.293 31.823 -1.131 0.000 1.101 188 V HN 0.856 nan 8.190 nan 0.000 0.446 189 G N 2.696 111.475 108.800 -0.036 0.000 2.594 189 G HA2 0.441 4.401 3.960 -0.000 0.000 0.243 189 G HA3 0.441 4.401 3.960 -0.000 0.000 0.243 189 G C -0.247 174.688 174.900 0.059 0.000 1.229 189 G CA -0.551 44.577 45.100 0.047 0.000 0.843 189 G HN 0.896 nan 8.290 nan 0.000 0.578 190 L N 0.806 122.123 121.223 0.157 0.000 2.483 190 L HA 0.302 4.642 4.340 -0.000 0.000 0.276 190 L C 1.629 178.626 176.870 0.210 0.000 1.213 190 L CA 1.182 56.187 54.840 0.275 0.000 0.843 190 L CB 0.516 42.739 42.059 0.274 0.000 1.107 190 L HN 1.007 nan 8.230 nan 0.000 0.487 191 G N 1.758 110.703 108.800 0.240 0.000 2.136 191 G HA2 -0.219 3.740 3.960 -0.000 0.000 0.242 191 G HA3 -0.219 3.740 3.960 -0.000 0.000 0.242 191 G C 0.358 175.395 174.900 0.227 0.000 0.989 191 G CA -0.079 45.131 45.100 0.183 0.000 0.682 191 G HN 1.015 nan 8.290 nan 0.000 0.522 192 A N 0.540 123.472 122.820 0.187 0.000 2.520 192 A HA 0.621 4.941 4.320 -0.000 0.000 0.245 192 A C 1.872 179.541 177.584 0.142 0.000 1.072 192 A CA 1.257 53.348 52.037 0.091 0.000 0.761 192 A CB 0.209 19.158 19.000 -0.086 0.000 1.004 192 A HN 1.798 nan 8.150 nan 0.000 0.499 193 S N 3.000 118.781 115.700 0.135 0.000 2.387 193 S HA -0.190 4.280 4.470 -0.000 0.000 0.230 193 S C 1.954 176.607 174.600 0.089 0.000 1.035 193 S CA 1.527 59.795 58.200 0.114 0.000 1.014 193 S CB -0.745 62.517 63.200 0.104 0.000 0.836 193 S HN 1.433 nan 8.310 nan 0.000 0.466 194 A N 2.356 125.229 122.820 0.088 0.000 1.883 194 A HA -0.001 4.319 4.320 -0.000 0.000 0.217 194 A C 2.272 179.862 177.584 0.011 0.000 1.186 194 A CA 1.709 53.777 52.037 0.051 0.000 0.624 194 A CB -0.729 18.317 19.000 0.078 0.000 0.822 194 A HN 0.537 nan 8.150 nan 0.000 0.444 195 I N -0.119 120.442 120.570 -0.015 0.000 2.353 195 I HA -0.216 3.954 4.170 -0.000 0.000 0.248 195 I C 2.559 178.638 176.117 -0.063 0.000 1.119 195 I CA 1.307 62.510 61.300 -0.162 0.000 1.417 195 I CB -1.736 35.975 38.000 -0.482 0.000 1.078 195 I HN 0.487 nan 8.210 nan 0.000 0.421 196 Q N 0.418 120.293 119.800 0.125 0.000 2.084 196 Q HA -0.236 4.104 4.340 -0.000 0.000 0.202 196 Q C 2.244 178.306 176.000 0.103 0.000 0.978 196 Q CA 1.462 57.394 55.803 0.215 0.000 0.844 196 Q CB -0.202 28.656 28.738 0.200 0.000 0.898 196 Q HN 0.585 nan 8.270 nan 0.000 0.426 197 Q N 0.242 120.079 119.800 0.062 0.000 2.050 197 Q HA -0.182 4.157 4.340 -0.000 0.000 0.202 197 Q C 2.174 178.185 176.000 0.017 0.000 0.980 197 Q CA 1.126 56.950 55.803 0.035 0.000 0.840 197 Q CB -0.172 28.580 28.738 0.023 0.000 0.898 197 Q HN 0.254 nan 8.270 nan 0.000 0.424 198 L N 0.534 121.756 121.223 -0.002 0.000 2.046 198 L HA -0.088 4.251 4.340 -0.000 0.000 0.208 198 L C 2.122 178.988 176.870 -0.006 0.000 1.077 198 L CA 1.988 56.817 54.840 -0.019 0.000 0.747 198 L CB -0.689 41.341 42.059 -0.049 0.000 0.896 198 L HN 0.116 nan 8.230 nan 0.000 0.432 199 A N -0.713 122.113 122.820 0.009 0.000 2.019 199 A HA -0.127 4.193 4.320 -0.000 0.000 0.219 199 A C 2.205 179.815 177.584 0.044 0.000 1.164 199 A CA 1.793 53.853 52.037 0.039 0.000 0.644 199 A CB -0.809 18.255 19.000 0.106 0.000 0.805 199 A HN 0.522 nan 8.150 nan 0.000 0.449 200 L N -0.542 120.706 121.223 0.042 0.000 2.313 200 L HA -0.057 4.283 4.340 -0.000 0.000 0.214 200 L C 2.570 179.452 176.870 0.020 0.000 1.119 200 L CA 1.545 56.406 54.840 0.034 0.000 0.809 200 L CB -0.230 41.850 42.059 0.034 0.000 0.933 200 L HN 0.650 nan 8.230 nan 0.000 0.449 201 T N -6.164 108.398 114.554 0.013 0.000 2.969 201 T HA 0.130 4.480 4.350 -0.000 0.000 0.250 201 T C 0.706 175.407 174.700 0.001 0.000 1.021 201 T CA -0.020 62.083 62.100 0.005 0.000 1.003 201 T CB 0.325 69.193 68.868 0.000 0.000 1.040 201 T HN 0.008 nan 8.240 nan 0.000 0.492 202 T N 3.326 117.880 114.554 -0.000 0.000 2.893 202 T HA 0.570 4.920 4.350 -0.000 0.000 0.293 202 T C -3.127 171.572 174.700 -0.002 0.000 1.027 202 T CA -1.431 60.666 62.100 -0.005 0.000 0.988 202 T CB 1.957 70.816 68.868 -0.014 0.000 1.043 202 T HN -0.126 nan 8.240 nan 0.000 0.461 203 P HA 0.346 nan 4.420 nan 0.000 0.274 203 P C -0.648 176.649 177.300 -0.006 0.000 1.291 203 P CA -0.239 62.861 63.100 -0.000 0.000 0.815 203 P CB -0.245 31.454 31.700 -0.001 0.000 0.897 204 I N 0.003 120.571 120.570 -0.004 0.000 3.002 204 I HA 0.962 5.132 4.170 -0.000 0.000 0.310 204 I C -1.024 175.089 176.117 -0.006 0.000 1.087 204 I CA -1.523 59.769 61.300 -0.015 0.000 1.017 204 I CB 2.645 40.627 38.000 -0.030 0.000 1.226 204 I HN 0.163 nan 8.210 nan 0.000 0.443 205 A N 3.778 126.587 122.820 -0.017 0.000 2.498 205 A HA 0.809 5.129 4.320 -0.000 0.000 0.298 205 A C -1.266 176.304 177.584 -0.024 0.000 1.075 205 A CA -0.726 51.306 52.037 -0.008 0.000 0.714 205 A CB 1.757 20.750 19.000 -0.011 0.000 1.299 205 A HN 0.738 nan 8.150 nan 0.000 0.407 206 L N 1.819 123.038 121.223 -0.007 0.000 2.282 206 L HA 0.458 4.798 4.340 -0.000 0.000 0.288 206 L C -0.520 176.326 176.870 -0.040 0.000 1.033 206 L CA -0.917 53.909 54.840 -0.023 0.000 0.807 206 L CB 1.577 43.649 42.059 0.022 0.000 1.209 206 L HN 0.474 nan 8.230 nan 0.000 0.423 207 V N 2.689 122.551 119.914 -0.086 0.000 2.607 207 V HA 0.405 4.525 4.120 -0.000 0.000 0.289 207 V C 0.751 176.798 176.094 -0.079 0.000 1.053 207 V CA -0.561 61.681 62.300 -0.098 0.000 0.996 207 V CB 1.431 33.154 31.823 -0.166 0.000 0.995 207 V HN 0.895 nan 8.190 nan 0.000 0.476 208 A N 4.417 127.213 122.820 -0.040 0.000 2.332 208 A HA 0.666 4.986 4.320 -0.000 0.000 0.258 208 A C -0.420 177.173 177.584 0.015 0.000 1.087 208 A CA -0.333 51.706 52.037 0.004 0.000 0.802 208 A CB 0.716 19.739 19.000 0.038 0.000 1.042 208 A HN 0.725 nan 8.150 nan 0.000 0.489 209 V N 2.725 122.681 119.914 0.069 0.000 2.409 209 V HA 0.189 4.308 4.120 -0.000 0.000 0.290 209 V C -0.526 175.665 176.094 0.162 0.000 1.017 209 V CA -0.747 61.639 62.300 0.143 0.000 0.841 209 V CB 1.504 33.385 31.823 0.098 0.000 1.003 209 V HN 0.967 nan 8.190 nan 0.000 0.426 210 D N 3.496 124.036 120.400 0.234 0.000 2.358 210 D HA 0.053 4.693 4.640 -0.000 0.000 0.258 210 D C 0.864 177.197 176.300 0.056 0.000 1.223 210 D CA -0.208 53.861 54.000 0.116 0.000 0.886 210 D CB 1.727 42.575 40.800 0.079 0.000 1.120 210 D HN 0.436 nan 8.370 nan 0.000 0.482 211 L N 5.922 127.175 121.223 0.050 0.000 2.083 211 L HA -0.171 4.169 4.340 -0.000 0.000 0.209 211 L C 1.677 178.559 176.870 0.019 0.000 1.083 211 L CA 1.577 56.441 54.840 0.040 0.000 0.752 211 L CB -0.528 41.567 42.059 0.060 0.000 0.899 211 L HN 0.413 nan 8.230 nan 0.000 0.433 212 N N -0.026 118.679 118.700 0.008 0.000 2.104 212 N HA -0.197 4.543 4.740 -0.000 0.000 0.190 212 N C 1.960 177.450 175.510 -0.034 0.000 1.024 212 N CA 1.524 54.569 53.050 -0.007 0.000 0.853 212 N CB -0.287 38.194 38.487 -0.010 0.000 1.008 212 N HN 0.435 nan 8.380 nan 0.000 0.424 213 R N 0.311 120.765 120.500 -0.076 0.000 2.120 213 R HA 0.026 4.366 4.340 -0.000 0.000 0.234 213 R C 2.002 178.250 176.300 -0.086 0.000 1.123 213 R CA 0.673 56.687 56.100 -0.144 0.000 0.975 213 R CB -0.051 30.041 30.300 -0.347 0.000 0.866 213 R HN 0.184 nan 8.270 nan 0.000 0.446 214 I N 0.996 121.536 120.570 -0.050 0.000 2.286 214 I HA -0.208 3.962 4.170 -0.000 0.000 0.245 214 I C 2.053 178.196 176.117 0.042 0.000 1.104 214 I CA 1.420 62.708 61.300 -0.021 0.000 1.397 214 I CB -1.050 36.900 38.000 -0.084 0.000 1.072 214 I HN 0.222 nan 8.210 nan 0.000 0.417 215 Q N 0.621 120.440 119.800 0.033 0.000 2.297 215 Q HA -0.120 4.220 4.340 -0.000 0.000 0.208 215 Q C 2.228 178.245 176.000 0.028 0.000 0.981 215 Q CA 1.508 57.337 55.803 0.043 0.000 0.876 215 Q CB -0.212 28.542 28.738 0.027 0.000 0.921 215 Q HN 0.529 nan 8.270 nan 0.000 0.446 216 A N 1.094 123.921 122.820 0.011 0.000 2.172 216 A HA -0.064 4.256 4.320 -0.000 0.000 0.216 216 A C 1.704 179.297 177.584 0.016 0.000 1.154 216 A CA 0.845 52.884 52.037 0.002 0.000 0.701 216 A CB -0.393 18.596 19.000 -0.018 0.000 0.789 216 A HN 0.551 nan 8.150 nan 0.000 0.465 217 I N -5.937 114.662 120.570 0.048 0.000 3.813 217 I HA 0.537 4.706 4.170 -0.000 0.000 0.323 217 I C 1.245 177.411 176.117 0.082 0.000 1.536 217 I CA 0.302 61.638 61.300 0.060 0.000 1.083 217 I CB 0.205 38.291 38.000 0.144 0.000 1.265 217 I HN -0.002 nan 8.210 nan 0.000 0.507 218 A N 1.763 124.633 122.820 0.083 0.000 2.121 218 A HA -0.056 4.263 4.320 -0.000 0.000 0.218 218 A C 2.182 179.778 177.584 0.019 0.000 1.154 218 A CA 1.242 53.342 52.037 0.105 0.000 0.679 218 A CB -0.289 18.758 19.000 0.079 0.000 0.795 218 A HN 0.500 nan 8.150 nan 0.000 0.458 219 K N -0.272 120.108 120.400 -0.034 0.000 2.288 219 K HA -0.022 4.298 4.320 -0.000 0.000 0.201 219 K C 1.787 178.311 176.600 -0.126 0.000 1.048 219 K CA 1.197 57.443 56.287 -0.068 0.000 0.956 219 K CB 0.013 32.478 32.500 -0.057 0.000 0.746 219 K HN 0.432 nan 8.250 nan 0.000 0.461 220 K N -0.473 119.768 120.400 -0.265 0.000 2.202 220 K HA 0.026 4.346 4.320 -0.000 0.000 0.201 220 K C -0.272 175.966 176.600 -0.603 0.000 1.051 220 K CA 0.701 56.640 56.287 -0.581 0.000 0.977 220 K CB 0.420 32.294 32.500 -1.043 0.000 0.792 220 K HN 0.025 nan 8.250 nan 0.000 0.469 221 Y N 0.770 121.198 120.300 0.212 0.000 2.681 221 Y HA 0.226 4.775 4.550 -0.000 0.000 0.347 221 Y C -2.169 173.864 175.900 0.221 0.000 1.029 221 Y CA -2.906 55.388 58.100 0.324 0.000 1.279 221 Y CB 1.084 39.806 38.460 0.436 0.000 1.096 221 Y HN -0.009 nan 8.280 nan 0.000 0.580 222 P HA 0.024 nan 4.420 nan 0.000 0.249 222 P C 0.576 177.706 177.300 -0.283 0.000 1.229 222 P CA 0.625 63.636 63.100 -0.148 0.000 0.788 222 P CB 0.111 31.597 31.700 -0.356 0.000 1.072 223 F N -1.425 118.498 119.950 -0.046 0.000 2.789 223 F HA 0.133 4.660 4.527 -0.000 0.000 0.300 223 F C 1.162 176.905 175.800 -0.095 0.000 1.132 223 F CA -0.199 57.721 58.000 -0.133 0.000 1.404 223 F CB -0.761 38.094 39.000 -0.242 0.000 1.114 223 F HN -0.198 nan 8.300 nan 0.000 0.584 224 Y N 0.757 121.190 120.300 0.221 0.000 2.425 224 Y HA 0.361 4.911 4.550 -0.000 0.000 0.331 224 Y C 0.475 176.449 175.900 0.123 0.000 1.157 224 Y CA -0.919 57.283 58.100 0.172 0.000 1.372 224 Y CB 0.581 39.146 38.460 0.175 0.000 1.253 224 Y HN -0.229 nan 8.280 nan 0.000 0.536 225 V N 0.111 120.203 119.914 0.297 0.000 2.962 225 V HA 0.884 5.004 4.120 -0.000 0.000 0.313 225 V C 0.168 176.396 176.094 0.223 0.000 1.099 225 V CA -1.134 61.291 62.300 0.208 0.000 0.971 225 V CB 1.428 33.351 31.823 0.167 0.000 1.028 225 V HN 0.871 nan 8.190 nan 0.000 0.430 226 G N 1.427 110.329 108.800 0.171 0.000 2.441 226 G HA2 0.510 4.469 3.960 -0.000 0.000 0.243 226 G HA3 0.510 4.469 3.960 -0.000 0.000 0.243 226 G C -1.290 173.742 174.900 0.221 0.000 1.281 226 G CA 0.032 45.230 45.100 0.163 0.000 0.854 226 G HN 1.084 nan 8.290 nan 0.000 0.560 227 F N 1.745 121.728 119.950 0.056 0.000 2.604 227 F HA 0.393 4.920 4.527 -0.000 0.000 0.316 227 F C -0.887 174.935 175.800 0.036 0.000 1.136 227 F CA -1.218 56.810 58.000 0.047 0.000 0.989 227 F CB 2.111 41.135 39.000 0.041 0.000 1.258 227 F HN 0.414 nan 8.300 nan 0.000 0.451 228 N N 6.736 125.282 118.700 -0.256 0.000 2.446 228 N HA 0.389 5.129 4.740 -0.000 0.000 0.265 228 N C -0.879 174.634 175.510 0.004 0.000 0.975 228 N CA -0.279 52.737 53.050 -0.056 0.000 0.928 228 N CB 1.244 39.674 38.487 -0.095 0.000 1.160 228 N HN 0.646 nan 8.380 nan 0.000 0.495 229 I N 5.041 125.732 120.570 0.202 0.000 2.421 229 I HA 0.131 4.300 4.170 -0.000 0.000 0.291 229 I C -1.913 174.276 176.117 0.121 0.000 1.089 229 I CA -1.516 59.930 61.300 0.244 0.000 1.354 229 I CB 0.658 38.774 38.000 0.193 0.000 1.413 229 I HN 0.237 nan 8.210 nan 0.000 0.513 230 P HA -0.028 nan 4.420 nan 0.000 0.265 230 P C 0.269 177.591 177.300 0.037 0.000 1.187 230 P CA -0.036 63.087 63.100 0.039 0.000 0.766 230 P CB 0.493 32.210 31.700 0.028 0.000 0.820 231 G N 1.686 110.503 108.800 0.027 0.000 2.441 231 G HA2 0.355 4.315 3.960 -0.000 0.000 0.243 231 G HA3 0.355 4.315 3.960 -0.000 0.000 0.243 231 G C 0.976 175.884 174.900 0.014 0.000 1.281 231 G CA 0.215 45.333 45.100 0.031 0.000 0.854 231 G HN 0.860 nan 8.290 nan 0.000 0.560 232 G N 0.934 109.745 108.800 0.019 0.000 2.175 232 G HA2 -0.309 3.651 3.960 -0.000 0.000 0.244 232 G HA3 -0.309 3.651 3.960 -0.000 0.000 0.244 232 G C 1.306 176.174 174.900 -0.053 0.000 0.982 232 G CA 1.030 46.129 45.100 -0.002 0.000 0.641 232 G HN 0.939 nan 8.290 nan 0.000 0.527 233 T N -0.538 113.953 114.554 -0.106 0.000 2.821 233 T HA 0.126 4.476 4.350 -0.000 0.000 0.267 233 T C 0.788 175.163 174.700 -0.542 0.000 1.046 233 T CA 1.689 63.583 62.100 -0.343 0.000 1.139 233 T CB -0.067 68.532 68.868 -0.447 0.000 0.871 233 T HN 0.524 nan 8.240 nan 0.000 0.454 234 Y N 0.155 120.496 120.300 0.068 0.000 2.485 234 Y HA 0.549 5.099 4.550 -0.000 0.000 0.345 234 Y C 0.010 175.935 175.900 0.041 0.000 0.998 234 Y CA -1.807 56.328 58.100 0.058 0.000 1.059 234 Y CB 1.085 39.589 38.460 0.073 0.000 1.234 234 Y HN -0.320 nan 8.280 nan 0.000 0.461 235 K N 1.068 121.581 120.400 0.189 0.000 2.472 235 K HA 0.313 4.633 4.320 -0.000 0.000 0.280 235 K C 0.984 177.643 176.600 0.098 0.000 1.028 235 K CA 1.381 57.733 56.287 0.108 0.000 1.045 235 K CB -0.265 32.284 32.500 0.082 0.000 0.902 235 K HN 0.872 nan 8.250 nan 0.000 0.478 236 G N 2.123 110.964 108.800 0.070 0.000 2.234 236 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.260 236 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.260 236 G C -0.186 174.752 174.900 0.064 0.000 0.987 236 G CA 0.195 45.329 45.100 0.056 0.000 0.625 236 G HN 0.547 nan 8.290 nan 0.000 0.532 237 V N 2.059 122.030 119.914 0.094 0.000 2.217 237 V HA 0.330 4.450 4.120 -0.000 0.000 0.264 237 V C 0.502 176.645 176.094 0.083 0.000 1.107 237 V CA -0.041 62.319 62.300 0.100 0.000 0.913 237 V CB 1.094 33.017 31.823 0.167 0.000 1.153 237 V HN 0.246 nan 8.190 nan 0.000 0.469 238 D N 1.374 121.807 120.400 0.054 0.000 2.333 238 D HA 0.042 4.682 4.640 -0.000 0.000 0.208 238 D C 0.869 177.191 176.300 0.035 0.000 0.984 238 D CA 0.691 54.715 54.000 0.039 0.000 0.873 238 D CB 1.229 42.045 40.800 0.028 0.000 0.935 238 D HN 0.428 nan 8.370 nan 0.000 0.521 239 V N 1.882 121.820 119.914 0.039 0.000 2.785 239 V HA 0.191 4.311 4.120 -0.000 0.000 0.300 239 V C 0.493 176.613 176.094 0.042 0.000 1.062 239 V CA -0.425 61.895 62.300 0.034 0.000 1.029 239 V CB 1.545 33.386 31.823 0.030 0.000 1.024 239 V HN 0.201 nan 8.190 nan 0.000 0.477 240 T N 2.801 117.376 114.554 0.034 0.000 2.860 240 T HA 0.345 4.695 4.350 -0.000 0.000 0.299 240 T C -0.084 174.643 174.700 0.046 0.000 1.045 240 T CA -0.363 61.761 62.100 0.039 0.000 1.071 240 T CB 0.686 69.567 68.868 0.022 0.000 0.985 240 T HN 0.795 nan 8.240 nan 0.000 0.537 241 T N 4.192 118.782 114.554 0.060 0.000 2.833 241 T HA 0.458 4.808 4.350 -0.000 0.000 0.297 241 T C -2.719 172.020 174.700 0.065 0.000 1.015 241 T CA -1.195 60.939 62.100 0.057 0.000 0.963 241 T CB 1.504 70.407 68.868 0.059 0.000 0.955 241 T HN 0.548 nan 8.240 nan 0.000 0.449 242 P HA 0.350 nan 4.420 nan 0.000 0.287 242 P C -0.387 176.960 177.300 0.078 0.000 1.307 242 P CA 0.020 63.159 63.100 0.065 0.000 0.777 242 P CB 1.374 33.104 31.700 0.051 0.000 0.883 243 T N 1.868 116.490 114.554 0.113 0.000 2.587 243 T HA 0.570 4.920 4.350 -0.000 0.000 0.282 243 T C -0.948 173.843 174.700 0.152 0.000 1.018 243 T CA -0.369 61.796 62.100 0.107 0.000 1.120 243 T CB 0.979 69.886 68.868 0.065 0.000 1.538 243 T HN 0.229 nan 8.240 nan 0.000 0.480 244 V N -0.801 119.200 119.914 0.145 0.000 3.074 244 V HA 1.075 5.195 4.120 -0.000 0.000 0.314 244 V C -0.578 175.638 176.094 0.203 0.000 1.117 244 V CA -0.559 61.860 62.300 0.198 0.000 1.014 244 V CB 1.026 32.941 31.823 0.153 0.000 1.057 244 V HN 1.393 nan 8.190 nan 0.000 0.438 245 A N 1.251 124.215 122.820 0.239 0.000 2.594 245 A HA 1.011 5.331 4.320 -0.000 0.000 0.291 245 A C -0.491 177.180 177.584 0.145 0.000 1.105 245 A CA -0.073 52.030 52.037 0.110 0.000 0.694 245 A CB 1.802 20.737 19.000 -0.108 0.000 1.291 245 A HN 2.369 nan 8.150 nan 0.000 0.410 246 V N -1.968 117.972 119.914 0.044 0.000 3.271 246 V HA 0.800 4.920 4.120 -0.000 0.000 0.305 246 V C -0.414 175.654 176.094 -0.044 0.000 1.303 246 V CA -0.681 61.619 62.300 -0.000 0.000 1.038 246 V CB 1.199 32.981 31.823 -0.068 0.000 1.197 246 V HN 1.024 nan 8.190 nan 0.000 0.478 247 Q N -0.054 119.702 119.800 -0.074 0.000 2.340 247 Q HA 0.760 5.100 4.340 -0.000 0.000 0.268 247 Q C -0.388 175.519 176.000 -0.155 0.000 1.031 247 Q CA -0.407 55.332 55.803 -0.108 0.000 0.804 247 Q CB 2.074 30.773 28.738 -0.064 0.000 1.286 247 Q HN 1.255 nan 8.270 nan 0.000 0.448 251 I N 1.669 122.213 120.570 -0.043 0.000 2.957 251 I HA 1.086 5.256 4.170 -0.000 0.000 0.310 251 I C -0.458 175.630 176.117 -0.049 0.000 1.063 251 I CA -0.570 60.710 61.300 -0.035 0.000 1.033 251 I CB 2.156 40.134 38.000 -0.036 0.000 1.230 251 I HN 0.825 nan 8.210 nan 0.000 0.447 252 A N 1.879 124.683 122.820 -0.026 0.000 2.594 252 A HA 0.687 5.006 4.320 -0.000 0.000 0.291 252 A C -0.698 176.910 177.584 0.041 0.000 1.105 252 A CA -0.578 51.434 52.037 -0.043 0.000 0.694 252 A CB 1.491 20.399 19.000 -0.154 0.000 1.291 252 A HN 0.831 nan 8.150 nan 0.000 0.410 253 S N -0.700 115.024 115.700 0.041 0.000 2.564 253 S HA 0.245 4.714 4.470 -0.000 0.000 0.278 253 S C 1.127 175.820 174.600 0.154 0.000 1.333 253 S CA 0.598 58.845 58.200 0.079 0.000 1.048 253 S CB 0.612 63.848 63.200 0.060 0.000 0.900 253 S HN 0.835 nan 8.310 nan 0.000 0.505 254 E N 4.318 124.588 120.200 0.118 0.000 2.338 254 E HA -0.108 4.242 4.350 -0.000 0.000 0.197 254 E C 1.670 178.330 176.600 0.101 0.000 1.007 254 E CA 1.018 57.468 56.400 0.084 0.000 0.849 254 E CB -0.123 29.592 29.700 0.024 0.000 0.774 254 E HN 0.689 nan 8.360 nan 0.000 0.506 255 R N 0.403 120.961 120.500 0.097 0.000 2.189 255 R HA 0.116 4.456 4.340 -0.000 0.000 0.218 255 R C 0.426 176.791 176.300 0.108 0.000 1.074 255 R CA 0.236 56.385 56.100 0.082 0.000 0.991 255 R CB -0.343 29.991 30.300 0.056 0.000 0.883 255 R HN 0.238 nan 8.270 nan 0.000 0.457 256 L N 2.362 123.670 121.223 0.143 0.000 2.453 256 L HA -0.007 4.332 4.340 -0.000 0.000 0.272 256 L C 0.842 177.827 176.870 0.193 0.000 1.182 256 L CA -0.218 54.680 54.840 0.095 0.000 0.858 256 L CB 0.773 42.798 42.059 -0.056 0.000 1.120 256 L HN 0.196 nan 8.230 nan 0.000 0.474 257 S N 1.670 117.438 115.700 0.114 0.000 2.584 257 S HA -0.009 4.460 4.470 -0.000 0.000 0.270 257 S C 0.957 175.679 174.600 0.205 0.000 1.346 257 S CA -0.523 57.760 58.200 0.139 0.000 1.018 257 S CB 1.369 64.621 63.200 0.085 0.000 0.899 257 S HN 0.737 nan 8.310 nan 0.000 0.542 258 E N 1.118 121.453 120.200 0.225 0.000 2.077 258 E HA -0.208 4.141 4.350 -0.000 0.000 0.193 258 E C 1.481 178.191 176.600 0.184 0.000 0.989 258 E CA 1.443 57.992 56.400 0.249 0.000 0.800 258 E CB -0.304 29.479 29.700 0.138 0.000 0.746 258 E HN 0.774 nan 8.360 nan 0.000 0.452 259 E N 0.047 120.328 120.200 0.135 0.000 2.077 259 E HA -0.111 4.239 4.350 -0.000 0.000 0.193 259 E C 2.153 178.846 176.600 0.156 0.000 0.989 259 E CA 1.466 57.958 56.400 0.153 0.000 0.800 259 E CB -0.499 29.263 29.700 0.103 0.000 0.746 259 E HN 0.302 nan 8.360 nan 0.000 0.452 260 T N 1.185 115.794 114.554 0.092 0.000 2.708 260 T HA -0.095 4.255 4.350 -0.000 0.000 0.266 260 T C 2.157 176.879 174.700 0.036 0.000 1.037 260 T CA 1.275 63.404 62.100 0.049 0.000 1.146 260 T CB -0.245 68.627 68.868 0.007 0.000 0.865 260 T HN -0.031 nan 8.240 nan 0.000 0.435 261 V N 0.561 120.457 119.914 -0.030 0.000 2.407 261 V HA -0.156 3.964 4.120 -0.000 0.000 0.248 261 V C 2.039 178.184 176.094 0.086 0.000 1.055 261 V CA 1.537 63.778 62.300 -0.099 0.000 1.049 261 V CB -0.722 30.837 31.823 -0.439 0.000 0.662 261 V HN 0.510 nan 8.190 nan 0.000 0.455 262 Y N 1.361 121.676 120.300 0.026 0.000 2.145 262 Y HA -0.219 4.330 4.550 -0.000 0.000 0.286 262 Y C 2.467 178.391 175.900 0.040 0.000 1.145 262 Y CA 1.747 59.879 58.100 0.053 0.000 1.148 262 Y CB -0.264 38.241 38.460 0.075 0.000 0.981 262 Y HN 0.158 nan 8.280 nan 0.000 0.507 263 K N -0.433 119.940 120.400 -0.045 0.000 2.057 263 K HA -0.158 4.161 4.320 -0.000 0.000 0.207 263 K C 1.059 177.563 176.600 -0.159 0.000 1.049 263 K CA 0.902 57.102 56.287 -0.144 0.000 0.931 263 K CB -0.589 31.906 32.500 -0.009 0.000 0.714 263 K HN 0.223 nan 8.250 nan 0.000 0.440 267 A N 1.377 123.968 122.820 -0.383 0.000 1.969 267 A HA -0.006 4.314 4.320 -0.000 0.000 0.218 267 A C 2.032 179.343 177.584 -0.456 0.000 1.169 267 A CA 1.579 53.401 52.037 -0.358 0.000 0.635 267 A CB -0.169 18.623 19.000 -0.348 0.000 0.810 267 A HN 0.049 nan 8.150 nan 0.000 0.445 268 V N -2.133 117.354 119.914 -0.710 0.000 2.403 268 V HA 0.005 4.125 4.120 -0.000 0.000 0.239 268 V C 1.976 177.515 176.094 -0.926 0.000 1.041 268 V CA 1.328 63.090 62.300 -0.897 0.000 1.051 268 V CB -0.844 30.125 31.823 -1.424 0.000 0.704 268 V HN 0.527 nan 8.190 nan 0.000 0.472 269 F N 1.265 120.800 119.950 -0.692 0.000 2.743 269 F HA 0.259 4.785 4.527 -0.000 0.000 0.297 269 F C 2.258 177.995 175.800 -0.104 0.000 1.131 269 F CA 0.839 58.521 58.000 -0.529 0.000 1.426 269 F CB -0.676 37.967 39.000 -0.596 0.000 1.116 269 F HN 0.197 nan 8.300 nan 0.000 0.583 270 G N -0.347 108.461 108.800 0.013 0.000 2.484 270 G HA2 -0.158 3.802 3.960 -0.000 0.000 0.218 270 G HA3 -0.158 3.802 3.960 -0.000 0.000 0.218 270 G C 0.809 175.759 174.900 0.083 0.000 1.130 270 G CA 0.282 45.488 45.100 0.177 0.000 0.784 270 G HN 0.156 nan 8.290 nan 0.000 0.543 271 N N 0.966 119.664 118.700 -0.004 0.000 3.194 271 N HA 0.180 4.920 4.740 -0.000 0.000 0.271 271 N C 0.877 176.427 175.510 0.066 0.000 1.308 271 N CA -0.412 52.644 53.050 0.010 0.000 1.042 271 N CB 1.576 40.036 38.487 -0.045 0.000 1.310 271 N HN 0.010 nan 8.380 nan 0.000 0.502 272 L N 1.559 122.866 121.223 0.141 0.000 2.043 272 L HA -0.178 4.162 4.340 -0.000 0.000 0.212 272 L C 1.845 178.841 176.870 0.209 0.000 1.075 272 L CA 2.009 56.993 54.840 0.240 0.000 0.752 272 L CB -0.142 42.078 42.059 0.267 0.000 0.891 272 L HN 0.380 nan 8.230 nan 0.000 0.432 273 E N -0.914 119.361 120.200 0.125 0.000 2.077 273 E HA -0.214 4.135 4.350 -0.000 0.000 0.193 273 E C 2.167 178.797 176.600 0.050 0.000 0.989 273 E CA 1.162 57.611 56.400 0.081 0.000 0.800 273 E CB -0.314 29.416 29.700 0.050 0.000 0.746 273 E HN 0.648 nan 8.360 nan 0.000 0.452 274 A N 0.829 123.672 122.820 0.037 0.000 1.898 274 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 274 A C 1.960 179.539 177.584 -0.008 0.000 1.181 274 A CA 0.925 52.960 52.037 -0.004 0.000 0.620 274 A CB -0.640 18.344 19.000 -0.026 0.000 0.819 274 A HN 0.313 nan 8.150 nan 0.000 0.442 275 F N 0.962 120.829 119.950 -0.139 0.000 2.102 275 F HA -0.131 4.396 4.527 -0.000 0.000 0.298 275 F C 2.033 177.754 175.800 -0.132 0.000 1.105 275 F CA 2.055 59.928 58.000 -0.213 0.000 1.239 275 F CB -0.207 38.611 39.000 -0.304 0.000 0.991 275 F HN 0.121 nan 8.300 nan 0.000 0.474 276 K N 0.075 120.424 120.400 -0.085 0.000 2.360 276 K HA -0.145 4.175 4.320 -0.000 0.000 0.201 276 K C 1.826 178.334 176.600 -0.152 0.000 1.046 276 K CA 1.094 57.308 56.287 -0.122 0.000 0.945 276 K CB -0.143 32.399 32.500 0.069 0.000 0.750 276 K HN 0.316 nan 8.250 nan 0.000 0.464 277 K N 0.624 120.943 120.400 -0.135 0.000 2.365 277 K HA 0.002 4.322 4.320 -0.000 0.000 0.199 277 K C 1.810 178.318 176.600 -0.154 0.000 1.045 277 K CA 0.595 56.810 56.287 -0.119 0.000 0.962 277 K CB 0.028 32.476 32.500 -0.087 0.000 0.759 277 K HN 0.121 nan 8.250 nan 0.000 0.469 278 I N -0.211 120.222 120.570 -0.228 0.000 2.286 278 I HA -0.215 3.955 4.170 -0.000 0.000 0.248 278 I C 1.166 177.222 176.117 -0.103 0.000 1.115 278 I CA 1.123 62.299 61.300 -0.208 0.000 1.392 278 I CB -0.050 37.746 38.000 -0.341 0.000 1.065 278 I HN 0.257 nan 8.210 nan 0.000 0.418 279 H N -1.320 117.609 119.070 -0.235 0.000 3.094 279 H HA 0.152 4.708 4.556 -0.000 0.000 0.346 279 H C -2.266 172.973 175.328 -0.148 0.000 1.238 279 H CA -1.110 54.833 56.048 -0.175 0.000 1.209 279 H CB 2.328 31.976 29.762 -0.189 0.000 1.911 279 H HN -0.320 nan 8.280 nan 0.000 0.540 280 P HA -0.130 nan 4.420 nan 0.000 0.217 280 P C 1.181 178.487 177.300 0.010 0.000 1.148 280 P CA 1.104 64.089 63.100 -0.192 0.000 0.828 280 P CB 0.408 31.945 31.700 -0.272 0.000 0.783 281 N N -0.939 117.892 118.700 0.219 0.000 2.244 281 N HA -0.068 4.672 4.740 -0.000 0.000 0.183 281 N C 1.649 177.323 175.510 0.272 0.000 1.016 281 N CA 0.993 54.174 53.050 0.218 0.000 0.866 281 N CB -0.446 37.931 38.487 -0.182 0.000 0.980 281 N HN 0.227 nan 8.380 nan 0.000 0.430 282 L N 0.643 121.957 121.223 0.152 0.000 2.095 282 L HA -0.095 4.245 4.340 -0.000 0.000 0.204 282 L C 2.435 179.429 176.870 0.206 0.000 1.080 282 L CA 0.884 55.837 54.840 0.189 0.000 0.759 282 L CB -0.401 41.542 42.059 -0.194 0.000 0.914 282 L HN 0.052 nan 8.230 nan 0.000 0.439 283 E N 0.934 121.175 120.200 0.067 0.000 2.077 283 E HA -0.274 4.076 4.350 -0.000 0.000 0.193 283 E C 2.180 178.795 176.600 0.025 0.000 0.989 283 E CA 1.481 57.909 56.400 0.047 0.000 0.800 283 E CB -0.016 29.670 29.700 -0.024 0.000 0.746 283 E HN 0.140 nan 8.360 nan 0.000 0.452 284 R N -1.000 119.466 120.500 -0.057 0.000 2.073 284 R HA 0.051 4.391 4.340 -0.000 0.000 0.229 284 R C 1.636 177.727 176.300 -0.348 0.000 1.120 284 R CA 1.800 57.720 56.100 -0.300 0.000 0.967 284 R CB -0.448 29.503 30.300 -0.582 0.000 0.862 284 R HN 0.343 nan 8.270 nan 0.000 0.436 285 F N -1.897 118.182 119.950 0.215 0.000 2.712 285 F HA 0.296 4.822 4.527 -0.000 0.000 0.297 285 F C 0.349 176.318 175.800 0.282 0.000 1.114 285 F CA -0.773 57.375 58.000 0.246 0.000 1.305 285 F CB 0.061 39.242 39.000 0.302 0.000 1.086 285 F HN -0.142 nan 8.300 nan 0.000 0.599 286 F N 1.474 121.657 119.950 0.388 0.000 2.471 286 F HA 0.548 5.075 4.527 -0.000 0.000 0.353 286 F C 0.411 176.388 175.800 0.295 0.000 1.113 286 F CA -0.292 57.935 58.000 0.379 0.000 1.262 286 F CB 0.557 39.854 39.000 0.495 0.000 1.146 286 F HN -0.066 nan 8.300 nan 0.000 0.578 287 G N 5.801 114.059 108.800 -0.903 0.000 2.755 287 G HA2 0.320 4.280 3.960 -0.000 0.000 0.297 287 G HA3 0.320 4.280 3.960 -0.000 0.000 0.297 287 G C -0.192 174.253 174.900 -0.758 0.000 1.441 287 G CA -0.788 43.971 45.100 -0.567 0.000 0.964 287 G HN 0.755 nan 8.290 nan 0.000 0.540 288 L N 0.583 121.604 121.223 -0.338 0.000 2.079 288 L HA -0.111 4.229 4.340 -0.000 0.000 0.210 288 L C 2.733 179.511 176.870 -0.153 0.000 1.081 288 L CA 1.422 56.200 54.840 -0.104 0.000 0.752 288 L CB -0.173 41.967 42.059 0.134 0.000 0.896 288 L HN 0.678 nan 8.230 nan 0.000 0.433 289 E N 0.244 120.360 120.200 -0.139 0.000 2.077 289 E HA -0.210 4.140 4.350 -0.000 0.000 0.193 289 E C 2.140 178.643 176.600 -0.161 0.000 0.989 289 E CA 1.053 57.375 56.400 -0.130 0.000 0.800 289 E CB 0.006 29.659 29.700 -0.079 0.000 0.746 289 E HN 0.449 nan 8.360 nan 0.000 0.452 290 K N 0.359 120.658 120.400 -0.168 0.000 2.288 290 K HA 0.012 4.332 4.320 -0.000 0.000 0.201 290 K C 2.089 178.597 176.600 -0.154 0.000 1.048 290 K CA 0.629 56.838 56.287 -0.130 0.000 0.956 290 K CB 0.049 32.502 32.500 -0.078 0.000 0.746 290 K HN 0.025 nan 8.250 nan 0.000 0.461 291 A N 1.392 124.069 122.820 -0.238 0.000 2.024 291 A HA -0.113 4.207 4.320 -0.000 0.000 0.220 291 A C 2.034 179.465 177.584 -0.254 0.000 1.164 291 A CA 1.703 53.642 52.037 -0.162 0.000 0.643 291 A CB -0.393 18.557 19.000 -0.084 0.000 0.806 291 A HN 0.209 nan 8.150 nan 0.000 0.451 292 V N -3.447 116.246 119.914 -0.369 0.000 3.319 292 V HA 0.325 4.445 4.120 -0.000 0.000 0.317 292 V C 0.373 176.348 176.094 -0.199 0.000 1.411 292 V CA -0.106 61.969 62.300 -0.374 0.000 1.112 292 V CB -0.649 30.844 31.823 -0.550 0.000 1.031 292 V HN 0.346 nan 8.190 nan 0.000 0.448 293 K N 1.910 122.224 120.400 -0.142 0.000 2.258 293 K HA 0.523 4.843 4.320 -0.000 0.000 0.284 293 K C 1.011 177.579 176.600 -0.054 0.000 1.051 293 K CA 0.432 56.667 56.287 -0.086 0.000 0.923 293 K CB 0.667 33.128 32.500 -0.065 0.000 1.046 293 K HN 0.742 nan 8.250 nan 0.000 0.474 294 G N 4.592 113.366 108.800 -0.042 0.000 2.386 294 G HA2 -0.252 3.708 3.960 -0.000 0.000 0.295 294 G HA3 -0.252 3.708 3.960 -0.000 0.000 0.295 294 G C -0.167 174.732 174.900 -0.001 0.000 0.979 294 G CA 0.030 45.119 45.100 -0.018 0.000 1.193 294 G HN 0.538 nan 8.290 nan 0.000 0.508 295 L N 0.808 122.018 121.223 -0.022 0.000 2.331 295 L HA 0.291 4.631 4.340 -0.000 0.000 0.278 295 L C 0.101 176.977 176.870 0.010 0.000 1.106 295 L CA -1.687 53.139 54.840 -0.023 0.000 0.824 295 L CB 1.158 43.186 42.059 -0.053 0.000 1.142 295 L HN 0.179 nan 8.230 nan 0.000 0.443 296 P HA 0.048 nan 4.420 nan 0.000 0.231 296 P C -0.052 177.279 177.300 0.051 0.000 1.168 296 P CA 0.780 63.954 63.100 0.124 0.000 0.779 296 P CB 0.410 32.148 31.700 0.063 0.000 0.844 297 I N -4.395 116.099 120.570 -0.126 0.000 3.074 297 I HA 0.654 4.824 4.170 -0.000 0.000 0.310 297 I C -3.131 172.810 176.117 -0.293 0.000 1.153 297 I CA -3.447 57.623 61.300 -0.384 0.000 0.993 297 I CB 1.652 39.365 38.000 -0.479 0.000 1.237 297 I HN -0.435 nan 8.210 nan 0.000 0.443 298 P HA 0.266 nan 4.420 nan 0.000 0.268 298 P C -0.612 176.629 177.300 -0.098 0.000 1.204 298 P CA -0.044 62.948 63.100 -0.181 0.000 0.768 298 P CB 0.556 32.160 31.700 -0.160 0.000 0.842 299 L N 2.844 124.050 121.223 -0.028 0.000 2.467 299 L HA 0.105 4.445 4.340 -0.000 0.000 0.270 299 L C 1.361 178.270 176.870 0.065 0.000 1.205 299 L CA -0.198 54.671 54.840 0.048 0.000 0.828 299 L CB 0.113 42.233 42.059 0.102 0.000 1.101 299 L HN 0.522 nan 8.230 nan 0.000 0.479 300 H N 3.867 122.958 119.070 0.034 0.000 2.732 300 H HA 0.081 4.637 4.556 -0.000 0.000 0.351 300 H C -1.900 173.462 175.328 0.055 0.000 1.090 300 H CA -1.590 54.477 56.048 0.031 0.000 1.431 300 H CB 1.721 31.494 29.762 0.019 0.000 1.447 300 H HN 0.327 nan 8.280 nan 0.000 0.582 301 P HA -0.132 nan 4.420 nan 0.000 0.216 301 P C 1.309 178.748 177.300 0.231 0.000 1.150 301 P CA 2.080 65.218 63.100 0.063 0.000 0.843 301 P CB -0.076 31.593 31.700 -0.052 0.000 0.787 302 G N -0.433 108.650 108.800 0.472 0.000 2.422 302 G HA2 -0.199 3.761 3.960 -0.000 0.000 0.218 302 G HA3 -0.199 3.761 3.960 -0.000 0.000 0.218 302 G C 1.583 176.654 174.900 0.284 0.000 1.140 302 G CA 0.834 46.134 45.100 0.333 0.000 0.775 302 G HN 0.328 nan 8.290 nan 0.000 0.545 303 A N 0.772 123.734 122.820 0.237 0.000 1.897 303 A HA 0.091 4.411 4.320 -0.000 0.000 0.215 303 A C 2.125 179.847 177.584 0.230 0.000 1.181 303 A CA 1.599 53.716 52.037 0.133 0.000 0.620 303 A CB -0.282 18.817 19.000 0.165 0.000 0.821 303 A HN 0.399 nan 8.150 nan 0.000 0.443 304 E N -0.497 119.859 120.200 0.260 0.000 2.058 304 E HA -0.248 4.102 4.350 -0.000 0.000 0.194 304 E C 2.297 179.016 176.600 0.200 0.000 0.997 304 E CA 1.344 57.890 56.400 0.243 0.000 0.801 304 E CB -0.235 29.551 29.700 0.143 0.000 0.746 304 E HN 0.610 nan 8.360 nan 0.000 0.450 305 R N 0.328 120.928 120.500 0.166 0.000 2.083 305 R HA -0.189 4.151 4.340 -0.000 0.000 0.237 305 R C 2.300 178.718 176.300 0.197 0.000 1.137 305 R CA 1.432 57.597 56.100 0.109 0.000 0.951 305 R CB -0.381 29.915 30.300 -0.007 0.000 0.851 305 R HN 0.149 nan 8.270 nan 0.000 0.434 306 F N 0.496 120.536 119.950 0.151 0.000 2.069 306 F HA -0.231 4.295 4.527 -0.000 0.000 0.298 306 F C 1.587 177.370 175.800 -0.028 0.000 1.113 306 F CA 1.684 59.722 58.000 0.065 0.000 1.214 306 F CB -0.599 38.283 39.000 -0.196 0.000 0.978 306 F HN 0.046 nan 8.300 nan 0.000 0.474 307 Y N 0.208 120.558 120.300 0.083 0.000 2.274 307 Y HA -0.195 4.355 4.550 -0.000 0.000 0.290 307 Y C 2.456 178.296 175.900 -0.101 0.000 1.145 307 Y CA 0.974 59.035 58.100 -0.064 0.000 1.203 307 Y CB -0.307 38.182 38.460 0.049 0.000 0.984 307 Y HN -0.066 nan 8.280 nan 0.000 0.533 308 K N 0.623 121.083 120.400 0.100 0.000 2.057 308 K HA -0.170 4.150 4.320 -0.000 0.000 0.206 308 K C 1.735 178.323 176.600 -0.020 0.000 1.050 308 K CA 1.374 57.684 56.287 0.037 0.000 0.935 308 K CB -0.288 32.235 32.500 0.037 0.000 0.715 308 K HN 0.483 nan 8.250 nan 0.000 0.439 309 E N 0.242 120.411 120.200 -0.052 0.000 2.150 309 E HA -0.103 4.247 4.350 -0.000 0.000 0.193 309 E C 1.671 178.189 176.600 -0.138 0.000 0.985 309 E CA 0.822 57.178 56.400 -0.073 0.000 0.814 309 E CB 0.019 29.702 29.700 -0.029 0.000 0.752 309 E HN 0.257 nan 8.360 nan 0.000 0.466 310 A N 0.040 122.711 122.820 -0.248 0.000 2.206 310 A HA 0.181 4.501 4.320 -0.000 0.000 0.211 310 A C 1.822 179.346 177.584 -0.100 0.000 1.158 310 A CA 0.933 52.823 52.037 -0.244 0.000 0.761 310 A CB -0.292 18.457 19.000 -0.418 0.000 0.801 310 A HN 0.348 nan 8.150 nan 0.000 0.473 311 G N -1.933 106.831 108.800 -0.062 0.000 2.179 311 G HA2 -0.292 3.668 3.960 -0.000 0.000 0.260 311 G HA3 -0.292 3.668 3.960 -0.000 0.000 0.260 311 G C 0.946 175.836 174.900 -0.017 0.000 0.977 311 G CA 0.581 45.663 45.100 -0.030 0.000 0.641 311 G HN 0.665 nan 8.290 nan 0.000 0.533 312 V N 0.055 119.968 119.914 -0.002 0.000 2.548 312 V HA 0.231 4.351 4.120 -0.000 0.000 0.249 312 V C 1.674 177.751 176.094 -0.028 0.000 1.055 312 V CA 1.760 64.056 62.300 -0.006 0.000 1.065 312 V CB -0.184 31.667 31.823 0.048 0.000 0.681 312 V HN 0.427 nan 8.190 nan 0.000 0.462 313 L N -0.460 120.768 121.223 0.008 0.000 2.319 313 L HA 0.820 5.160 4.340 -0.000 0.000 0.267 313 L C -0.120 176.751 176.870 0.002 0.000 1.011 313 L CA -0.099 54.741 54.840 -0.001 0.000 0.818 313 L CB 1.699 43.780 42.059 0.037 0.000 1.316 313 L HN 0.143 nan 8.230 nan 0.000 0.432 314 K N 0.000 120.398 120.400 -0.004 0.000 2.780 314 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 314 K CA 0.000 nan 56.287 nan 0.000 0.838 314 K CB 0.000 nan 32.500 nan 0.000 1.064 314 K HN 0.000 nan 8.250 nan 0.000 0.543