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 2gfj_1_A DATA FIRST_RESID 24 DATA SEQUENCE EVPLPQLRAY TVDASWLQPM APLQIADHTW QIGTXXXXXX XXXEDLTALL DATA SEQUENCE VQTPDGAVLL DGGMXPQMAS HLLDNMKARG VTPRDLRLIL LSHAHADHAG DATA SEQUENCE PVAELKRRTG AKVAANAESA VLLARGGSDD LHFGXXDGIT YPPXANADRI DATA SEQUENCE VMDGEVITVG GIVFTAHFXM AGHTPGSTAW TWTDTRNGKP VRIAYADSLX DATA SEQUENCE XSAPGYQLQG NPRYPHLIED YRRSFATVRA LPcDVLLTPH PGASNWDYAA DATA SEQUENCE GARXXXXXXX XXXXXAGAKA LTcKAYADAA EQKFDGQLAK ETAG 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 24 E HA 0.000 nan 4.350 nan 0.000 0.291 24 E C 0.000 176.602 176.600 0.003 0.000 1.382 24 E CA 0.000 56.401 56.400 0.002 0.000 0.976 24 E CB 0.000 29.701 29.700 0.002 0.000 0.812 25 V N 3.055 122.971 119.914 0.003 0.000 2.444 25 V HA 0.531 4.651 4.120 -0.000 0.000 0.294 25 V C -1.587 174.509 176.094 0.004 0.000 1.022 25 V CA -1.299 61.003 62.300 0.004 0.000 0.850 25 V CB 1.216 33.041 31.823 0.004 0.000 0.992 25 V HN 0.544 nan 8.190 nan 0.000 0.426 26 P HA 0.475 nan 4.420 nan 0.000 0.276 26 P C -0.398 176.906 177.300 0.006 0.000 1.261 26 P CA -0.663 62.440 63.100 0.005 0.000 0.800 26 P CB 0.959 32.661 31.700 0.005 0.000 1.066 27 L N 1.446 122.674 121.223 0.007 0.000 2.506 27 L HA 0.136 4.476 4.340 -0.000 0.000 0.281 27 L C -1.332 175.544 176.870 0.010 0.000 1.228 27 L CA -1.487 53.358 54.840 0.009 0.000 0.850 27 L CB -0.804 41.260 42.059 0.009 0.000 1.110 27 L HN 0.401 nan 8.230 nan 0.000 0.496 28 P HA 0.046 nan 4.420 nan 0.000 0.269 28 P C -0.924 176.384 177.300 0.013 0.000 1.215 28 P CA -0.472 62.636 63.100 0.013 0.000 0.780 28 P CB 0.520 32.230 31.700 0.016 0.000 0.898 29 Q N 0.686 120.493 119.800 0.011 0.000 2.454 29 Q HA 0.202 4.542 4.340 -0.000 0.000 0.247 29 Q C 0.342 176.351 176.000 0.016 0.000 1.028 29 Q CA -0.304 55.505 55.803 0.011 0.000 0.910 29 Q CB 0.232 28.974 28.738 0.007 0.000 1.276 29 Q HN 0.433 nan 8.270 nan 0.000 0.489 30 L N 1.912 123.145 121.223 0.016 0.000 2.490 30 L HA 0.074 4.414 4.340 -0.000 0.000 0.274 30 L C 0.404 177.285 176.870 0.019 0.000 1.201 30 L CA 0.365 55.218 54.840 0.023 0.000 0.869 30 L CB 0.024 42.096 42.059 0.022 0.000 1.123 30 L HN 0.290 nan 8.230 nan 0.000 0.484 31 R N 2.605 123.125 120.500 0.032 0.000 2.338 31 R HA 0.587 4.927 4.340 -0.000 0.000 0.317 31 R C -0.308 176.010 176.300 0.031 0.000 0.968 31 R CA -0.538 55.579 56.100 0.028 0.000 0.849 31 R CB 1.429 31.755 30.300 0.043 0.000 1.128 31 R HN 0.698 nan 8.270 nan 0.000 0.448 32 A N 3.196 126.001 122.820 -0.024 0.000 2.388 32 A HA 0.223 4.543 4.320 -0.000 0.000 0.257 32 A C -0.504 177.038 177.584 -0.070 0.000 1.095 32 A CA -0.506 51.461 52.037 -0.115 0.000 0.791 32 A CB -0.095 18.789 19.000 -0.193 0.000 1.029 32 A HN 0.746 nan 8.150 nan 0.000 0.489 33 Y N 1.285 121.585 120.300 -0.000 0.000 2.569 33 Y HA 0.437 4.988 4.550 0.001 0.000 0.332 33 Y C 0.802 176.681 175.900 -0.035 0.000 1.120 33 Y CA -0.336 57.754 58.100 -0.016 0.000 1.416 33 Y CB -0.473 37.974 38.460 -0.021 0.000 1.210 33 Y HN 0.605 nan 8.280 nan 0.000 0.528 34 T N 1.915 116.477 114.554 0.013 0.000 2.929 34 T HA 0.748 5.098 4.350 -0.000 0.000 0.284 34 T C -0.174 174.460 174.700 -0.111 0.000 1.014 34 T CA -0.512 61.553 62.100 -0.058 0.000 1.051 34 T CB 1.612 70.439 68.868 -0.069 0.000 1.028 34 T HN 1.048 nan 8.240 nan 0.000 0.485 35 V N -1.605 118.198 119.914 -0.184 0.000 3.102 35 V HA 0.600 4.720 4.120 -0.000 0.000 0.312 35 V C -0.873 174.976 176.094 -0.409 0.000 1.135 35 V CA -1.356 60.675 62.300 -0.449 0.000 1.022 35 V CB 1.645 33.204 31.823 -0.441 0.000 1.056 35 V HN 0.849 nan 8.190 nan 0.000 0.436 36 D N 1.385 121.402 120.400 -0.637 0.000 2.478 36 D HA 0.279 4.919 4.640 -0.000 0.000 0.234 36 D C 1.316 177.552 176.300 -0.108 0.000 1.154 36 D CA 0.914 54.723 54.000 -0.319 0.000 0.874 36 D CB 1.575 42.216 40.800 -0.266 0.000 1.198 36 D HN 0.971 nan 8.370 nan 0.000 0.455 37 A N 2.277 125.090 122.820 -0.012 0.000 1.917 37 A HA -0.239 4.081 4.320 -0.000 0.000 0.219 37 A C 2.129 179.788 177.584 0.125 0.000 1.182 37 A CA 2.355 54.419 52.037 0.045 0.000 0.633 37 A CB -0.721 18.298 19.000 0.032 0.000 0.819 37 A HN 0.612 nan 8.150 nan 0.000 0.448 38 S N -1.592 114.219 115.700 0.185 0.000 2.419 38 S HA -0.226 4.244 4.470 -0.000 0.000 0.235 38 S C 1.574 176.374 174.600 0.334 0.000 1.019 38 S CA 1.360 59.704 58.200 0.241 0.000 0.982 38 S CB -0.781 62.567 63.200 0.247 0.000 0.789 38 S HN 0.671 nan 8.310 nan 0.000 0.490 39 W N 1.500 122.839 121.300 0.064 0.000 2.421 39 W HA 0.295 4.956 4.660 0.001 0.000 0.270 39 W C 1.547 178.089 176.519 0.039 0.000 1.233 39 W CA 0.011 57.400 57.345 0.073 0.000 1.226 39 W CB -0.598 28.913 29.460 0.086 0.000 1.121 39 W HN 0.319 nan 8.180 nan 0.000 0.579 40 L N -0.007 121.359 121.223 0.238 0.000 2.910 40 L HA 0.216 4.556 4.340 -0.000 0.000 0.252 40 L C 0.519 177.406 176.870 0.028 0.000 1.195 40 L CA -0.152 54.751 54.840 0.105 0.000 1.003 40 L CB -0.147 41.959 42.059 0.079 0.000 1.328 40 L HN -0.337 nan 8.230 nan 0.000 0.540 41 Q N 2.072 121.898 119.800 0.044 0.000 2.390 41 Q HA 0.333 4.673 4.340 -0.000 0.000 0.249 41 Q C -2.471 173.487 176.000 -0.071 0.000 0.996 41 Q CA -2.048 53.756 55.803 0.002 0.000 0.899 41 Q CB 1.131 29.901 28.738 0.053 0.000 1.216 41 Q HN -0.080 nan 8.270 nan 0.000 0.465 42 P HA 0.079 nan 4.420 nan 0.000 0.267 42 P C -0.958 176.306 177.300 -0.059 0.000 1.200 42 P CA 0.310 63.193 63.100 -0.362 0.000 0.772 42 P CB 0.489 31.972 31.700 -0.361 0.000 0.855 43 M N 0.432 120.076 119.600 0.074 0.000 2.550 43 M HA 0.806 5.286 4.480 -0.000 0.000 0.292 43 M C -0.842 175.568 176.300 0.183 0.000 1.221 43 M CA -1.302 54.074 55.300 0.127 0.000 0.873 43 M CB 2.294 34.962 32.600 0.113 0.000 1.727 43 M HN 0.177 nan 8.290 nan 0.000 0.459 44 A N 1.455 124.348 122.820 0.122 0.000 2.386 44 A HA 0.642 4.962 4.320 -0.000 0.000 0.246 44 A C -2.464 175.168 177.584 0.081 0.000 1.089 44 A CA -1.071 51.017 52.037 0.085 0.000 0.790 44 A CB -0.937 18.106 19.000 0.072 0.000 1.042 44 A HN 0.650 nan 8.150 nan 0.000 0.497 45 P HA 0.209 nan 4.420 nan 0.000 0.264 45 P C -0.881 176.622 177.300 0.338 0.000 1.193 45 P CA 0.222 63.406 63.100 0.140 0.000 0.763 45 P CB 0.291 31.954 31.700 -0.062 0.000 0.810 46 L N 3.473 124.869 121.223 0.289 0.000 2.305 46 L HA 0.343 4.683 4.340 -0.000 0.000 0.284 46 L C -0.056 176.817 176.870 0.006 0.000 1.013 46 L CA -0.480 54.457 54.840 0.162 0.000 0.819 46 L CB 1.324 43.400 42.059 0.028 0.000 1.227 46 L HN 0.264 nan 8.230 nan 0.000 0.417 47 Q N 3.726 123.309 119.800 -0.361 0.000 2.297 47 Q HA 0.186 4.526 4.340 -0.000 0.000 0.267 47 Q C 0.252 175.983 176.000 -0.448 0.000 1.006 47 Q CA -0.168 55.035 55.803 -1.000 0.000 0.896 47 Q CB 0.902 28.783 28.738 -1.429 0.000 1.186 47 Q HN 0.760 nan 8.270 nan 0.000 0.392 48 I N 1.870 122.206 120.570 -0.390 0.000 2.810 48 I HA 0.273 4.443 4.170 -0.000 0.000 0.262 48 I C 0.732 176.783 176.117 -0.109 0.000 1.131 48 I CA 0.732 61.954 61.300 -0.130 0.000 1.453 48 I CB -0.725 37.213 38.000 -0.103 0.000 1.161 48 I HN 0.651 nan 8.210 nan 0.000 0.444 49 A N 0.076 122.789 122.820 -0.179 0.000 2.534 49 A HA 0.413 4.733 4.320 -0.000 0.000 0.300 49 A C 0.199 177.702 177.584 -0.135 0.000 1.223 49 A CA -0.305 51.673 52.037 -0.098 0.000 0.666 49 A CB 0.241 19.242 19.000 0.001 0.000 1.316 49 A HN 0.020 nan 8.150 nan 0.000 0.468 50 D N 0.095 120.475 120.400 -0.033 0.000 2.133 50 D HA -0.116 4.524 4.640 -0.000 0.000 0.195 50 D C 0.875 177.101 176.300 -0.123 0.000 0.997 50 D CA 2.079 56.019 54.000 -0.101 0.000 0.840 50 D CB -0.120 40.617 40.800 -0.105 0.000 0.947 50 D HN 0.629 nan 8.370 nan 0.000 0.452 51 H N -1.672 117.445 119.070 0.079 0.000 2.672 51 H HA 0.260 4.816 4.556 -0.000 0.000 0.277 51 H C -0.071 175.403 175.328 0.244 0.000 1.074 51 H CA 0.094 56.249 56.048 0.179 0.000 1.173 51 H CB 0.845 30.694 29.762 0.146 0.000 1.558 51 H HN -0.112 nan 8.280 nan 0.000 0.539 52 T N 1.277 115.963 114.554 0.220 0.000 2.812 52 T HA 0.256 4.606 4.350 -0.000 0.000 0.282 52 T C -1.090 173.591 174.700 -0.031 0.000 0.990 52 T CA -0.531 61.703 62.100 0.223 0.000 0.960 52 T CB 1.368 70.416 68.868 0.299 0.000 0.948 52 T HN 0.176 nan 8.240 nan 0.000 0.438 53 W N 1.843 123.139 121.300 -0.006 0.000 2.915 53 W HA 0.545 5.205 4.660 -0.000 0.000 0.337 53 W C -0.268 176.154 176.519 -0.161 0.000 1.102 53 W CA -0.967 56.333 57.345 -0.074 0.000 1.224 53 W CB 1.455 30.872 29.460 -0.071 0.000 1.416 53 W HN 0.429 nan 8.180 nan 0.000 0.503 54 Q N 3.792 123.570 119.800 -0.036 0.000 2.295 54 Q HA 0.360 4.700 4.340 -0.000 0.000 0.259 54 Q C -0.020 175.915 176.000 -0.108 0.000 0.976 54 Q CA 0.363 56.024 55.803 -0.237 0.000 0.923 54 Q CB 0.608 28.945 28.738 -0.670 0.000 1.185 54 Q HN 0.619 nan 8.270 nan 0.000 0.410 55 I N 0.908 121.416 120.570 -0.104 0.000 4.240 55 I HA 0.563 4.733 4.170 -0.000 0.000 0.331 55 I C 0.705 176.811 176.117 -0.018 0.000 1.381 55 I CA -0.471 60.784 61.300 -0.076 0.000 1.136 55 I CB 0.628 38.554 38.000 -0.123 0.000 1.137 55 I HN 0.539 nan 8.210 nan 0.000 0.411 56 G N 1.802 110.602 108.800 -0.000 0.000 2.873 56 G HA2 0.408 4.368 3.960 -0.000 0.000 0.170 56 G HA3 0.408 4.368 3.960 -0.000 0.000 0.170 56 G C 0.215 175.224 174.900 0.182 0.000 1.608 56 G CA 0.637 45.802 45.100 0.109 0.000 1.084 56 G HN 0.396 nan 8.290 nan 0.000 0.563 68 D N 0.656 121.126 120.400 0.118 0.000 2.501 68 D HA 0.299 4.939 4.640 -0.000 0.000 0.224 68 D C -0.563 175.606 176.300 -0.218 0.000 1.202 68 D CA 0.338 54.306 54.000 -0.054 0.000 0.829 68 D CB 1.084 41.833 40.800 -0.086 0.000 1.023 68 D HN 0.045 nan 8.370 nan 0.000 0.499 69 L N 0.493 121.688 121.223 -0.046 0.000 2.438 69 L HA 0.296 4.636 4.340 -0.000 0.000 0.270 69 L C -0.067 176.849 176.870 0.077 0.000 0.972 69 L CA -0.487 54.301 54.840 -0.088 0.000 0.831 69 L CB 2.547 44.539 42.059 -0.113 0.000 1.273 69 L HN -0.295 nan 8.230 nan 0.000 0.405 70 T N 2.332 116.947 114.554 0.102 0.000 2.884 70 T HA 0.559 4.909 4.350 -0.000 0.000 0.298 70 T C -0.003 174.704 174.700 0.011 0.000 0.998 70 T CA -0.277 61.885 62.100 0.102 0.000 1.124 70 T CB 1.149 70.096 68.868 0.132 0.000 0.931 70 T HN 0.637 nan 8.240 nan 0.000 0.531 71 A N 3.963 126.734 122.820 -0.081 0.000 2.530 71 A HA 0.599 4.919 4.320 -0.000 0.000 0.279 71 A C -0.714 176.772 177.584 -0.164 0.000 1.109 71 A CA -0.708 51.270 52.037 -0.097 0.000 0.763 71 A CB 0.606 19.577 19.000 -0.049 0.000 1.257 71 A HN 0.792 nan 8.150 nan 0.000 0.424 72 L N 2.659 123.749 121.223 -0.222 0.000 2.275 72 L HA 0.505 4.845 4.340 -0.000 0.000 0.288 72 L C -0.442 176.343 176.870 -0.142 0.000 1.046 72 L CA -0.805 53.919 54.840 -0.194 0.000 0.805 72 L CB 1.480 43.391 42.059 -0.247 0.000 1.193 72 L HN 0.671 nan 8.230 nan 0.000 0.426 73 L N 5.076 126.269 121.223 -0.050 0.000 2.272 73 L HA 0.486 4.826 4.340 -0.000 0.000 0.289 73 L C -0.545 176.359 176.870 0.057 0.000 1.032 73 L CA -0.111 54.707 54.840 -0.037 0.000 0.810 73 L CB 1.570 43.605 42.059 -0.042 0.000 1.205 73 L HN 0.263 nan 8.230 nan 0.000 0.422 74 V N 5.497 125.404 119.914 -0.011 0.000 2.357 74 V HA 0.434 4.554 4.120 -0.000 0.000 0.284 74 V C -0.200 175.941 176.094 0.078 0.000 1.018 74 V CA -0.585 61.761 62.300 0.076 0.000 0.841 74 V CB 1.174 33.002 31.823 0.010 0.000 0.991 74 V HN 0.738 nan 8.190 nan 0.000 0.437 75 Q N 3.007 122.908 119.800 0.169 0.000 2.290 75 Q HA 0.633 4.973 4.340 -0.000 0.000 0.259 75 Q C 0.038 176.154 176.000 0.194 0.000 0.941 75 Q CA -0.359 55.522 55.803 0.130 0.000 0.912 75 Q CB 2.281 31.092 28.738 0.122 0.000 1.244 75 Q HN 0.920 nan 8.270 nan 0.000 0.441 76 T N -1.503 113.122 114.554 0.118 0.000 2.901 76 T HA 0.469 4.819 4.350 -0.000 0.000 0.293 76 T C -2.268 172.481 174.700 0.081 0.000 1.084 76 T CA -2.045 60.126 62.100 0.118 0.000 1.008 76 T CB 1.452 70.346 68.868 0.044 0.000 1.170 76 T HN 0.194 nan 8.240 nan 0.000 0.509 77 P HA 0.179 nan 4.420 nan 0.000 0.234 77 P C 0.040 177.355 177.300 0.026 0.000 1.167 77 P CA 0.704 63.834 63.100 0.050 0.000 0.763 77 P CB 0.065 31.797 31.700 0.053 0.000 0.835 78 D N -0.384 120.028 120.400 0.021 0.000 2.891 78 D HA 0.401 5.041 4.640 -0.000 0.000 0.332 78 D C 0.432 176.731 176.300 -0.002 0.000 1.369 78 D CA -0.013 53.992 54.000 0.007 0.000 0.827 78 D CB -0.143 40.661 40.800 0.007 0.000 1.141 78 D HN 0.067 nan 8.370 nan 0.000 0.464 79 G N -0.070 108.727 108.800 -0.005 0.000 2.541 79 G HA2 0.385 4.345 3.960 -0.000 0.000 0.686 79 G HA3 0.385 4.345 3.960 -0.000 0.000 0.686 79 G C -0.773 174.113 174.900 -0.023 0.000 1.286 79 G CA -0.470 44.617 45.100 -0.022 0.000 0.894 79 G HN 0.537 nan 8.290 nan 0.000 0.575 80 A N -1.093 121.696 122.820 -0.051 0.000 2.330 80 A HA 0.966 5.286 4.320 -0.000 0.000 0.329 80 A C -0.203 177.306 177.584 -0.125 0.000 1.135 80 A CA -0.226 51.771 52.037 -0.068 0.000 0.817 80 A CB 2.078 21.033 19.000 -0.075 0.000 1.269 80 A HN 1.965 nan 8.150 nan 0.000 0.469 81 V N 1.159 120.970 119.914 -0.172 0.000 2.656 81 V HA 0.519 4.639 4.120 -0.000 0.000 0.307 81 V C -1.012 174.900 176.094 -0.302 0.000 1.051 81 V CA -0.496 61.615 62.300 -0.315 0.000 0.893 81 V CB 1.564 33.054 31.823 -0.555 0.000 0.999 81 V HN 0.814 nan 8.190 nan 0.000 0.426 82 L N 5.574 126.609 121.223 -0.314 0.000 2.313 82 L HA 0.681 5.021 4.340 -0.000 0.000 0.283 82 L C -1.063 175.612 176.870 -0.326 0.000 1.013 82 L CA -0.092 54.587 54.840 -0.269 0.000 0.816 82 L CB 1.390 43.337 42.059 -0.186 0.000 1.236 82 L HN 0.545 nan 8.230 nan 0.000 0.419 83 L N 5.525 126.562 121.223 -0.311 0.000 2.277 83 L HA 0.579 4.919 4.340 -0.000 0.000 0.284 83 L C -0.629 176.190 176.870 -0.085 0.000 1.028 83 L CA -0.368 54.330 54.840 -0.236 0.000 0.835 83 L CB 0.616 42.527 42.059 -0.247 0.000 1.215 83 L HN 0.610 nan 8.230 nan 0.000 0.425 84 D N 2.259 122.649 120.400 -0.018 0.000 10.873 84 D HA -0.136 4.504 4.640 -0.000 0.000 0.355 84 D C 0.696 176.981 176.300 -0.024 0.000 3.125 84 D CA 1.332 55.347 54.000 0.025 0.000 2.637 84 D CB -0.017 40.863 40.800 0.133 0.000 1.188 84 D HN 0.754 nan 8.370 nan 0.000 0.939 85 G N -0.332 108.457 108.800 -0.017 0.000 3.146 85 G HA2 0.577 4.537 3.960 -0.000 0.000 0.238 85 G HA3 0.577 4.537 3.960 -0.000 0.000 0.238 85 G C 0.863 175.758 174.900 -0.008 0.000 1.022 85 G CA 1.153 46.239 45.100 -0.023 0.000 0.880 85 G HN 1.270 nan 8.290 nan 0.000 0.533 86 G N 0.760 109.552 108.800 -0.014 0.000 2.498 86 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.245 86 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.245 86 G C 0.406 175.268 174.900 -0.064 0.000 1.204 86 G CA 0.067 45.145 45.100 -0.037 0.000 0.933 86 G HN 0.249 nan 8.290 nan 0.000 0.574 90 Q N 0.504 120.330 119.800 0.042 0.000 2.482 90 Q HA 0.147 4.487 4.340 -0.000 0.000 0.209 90 Q C 1.162 177.187 176.000 0.041 0.000 0.961 90 Q CA 0.734 56.556 55.803 0.032 0.000 0.945 90 Q CB -0.137 28.610 28.738 0.016 0.000 1.012 90 Q HN 0.462 nan 8.270 nan 0.000 0.515 91 M N 0.139 119.770 119.600 0.051 0.000 2.561 91 M HA 0.166 4.646 4.480 -0.000 0.000 0.238 91 M C 1.920 178.269 176.300 0.081 0.000 1.131 91 M CA 0.519 55.866 55.300 0.078 0.000 1.046 91 M CB 0.080 32.730 32.600 0.083 0.000 1.532 91 M HN 0.307 nan 8.290 nan 0.000 0.497 92 A N 0.277 123.125 122.820 0.047 0.000 1.873 92 A HA -0.182 4.138 4.320 -0.000 0.000 0.218 92 A C 2.296 179.891 177.584 0.019 0.000 1.193 92 A CA 2.368 54.419 52.037 0.024 0.000 0.629 92 A CB -0.837 18.173 19.000 0.016 0.000 0.826 92 A HN 0.408 nan 8.150 nan 0.000 0.447 93 S N -1.560 114.159 115.700 0.033 0.000 2.382 93 S HA -0.175 4.295 4.470 -0.000 0.000 0.228 93 S C 1.908 176.529 174.600 0.034 0.000 1.027 93 S CA 1.608 59.822 58.200 0.025 0.000 0.991 93 S CB -0.498 62.720 63.200 0.030 0.000 0.823 93 S HN 0.869 nan 8.310 nan 0.000 0.469 94 H N 1.592 120.653 119.070 -0.016 0.000 2.321 94 H HA 0.053 4.609 4.556 0.000 0.000 0.300 94 H C 1.845 177.154 175.328 -0.032 0.000 1.087 94 H CA 1.575 57.612 56.048 -0.019 0.000 1.319 94 H CB -0.478 29.280 29.762 -0.007 0.000 1.379 94 H HN 0.266 nan 8.280 nan 0.000 0.501 95 L N -0.197 120.933 121.223 -0.155 0.000 2.013 95 L HA -0.214 4.126 4.340 -0.000 0.000 0.212 95 L C 2.618 179.369 176.870 -0.197 0.000 1.073 95 L CA 1.399 56.117 54.840 -0.204 0.000 0.753 95 L CB -0.518 41.492 42.059 -0.081 0.000 0.890 95 L HN 0.328 nan 8.230 nan 0.000 0.432 96 L N -0.717 120.429 121.223 -0.129 0.000 2.093 96 L HA -0.208 4.132 4.340 -0.000 0.000 0.208 96 L C 2.267 179.061 176.870 -0.127 0.000 1.085 96 L CA 0.940 55.714 54.840 -0.110 0.000 0.755 96 L CB -0.616 41.401 42.059 -0.069 0.000 0.904 96 L HN 0.277 nan 8.230 nan 0.000 0.435 97 D N -0.036 120.282 120.400 -0.137 0.000 2.097 97 D HA -0.169 4.471 4.640 -0.000 0.000 0.195 97 D C 1.959 178.149 176.300 -0.183 0.000 0.989 97 D CA 1.103 55.024 54.000 -0.132 0.000 0.827 97 D CB -0.283 40.460 40.800 -0.094 0.000 0.966 97 D HN 0.206 nan 8.370 nan 0.000 0.456 98 N N 0.061 118.591 118.700 -0.283 0.000 2.188 98 N HA -0.045 4.695 4.740 -0.000 0.000 0.184 98 N C 1.912 177.273 175.510 -0.249 0.000 1.018 98 N CA 0.573 53.453 53.050 -0.285 0.000 0.858 98 N CB -0.203 38.058 38.487 -0.376 0.000 0.989 98 N HN 0.254 nan 8.380 nan 0.000 0.426 99 M N 0.552 120.020 119.600 -0.220 0.000 2.086 99 M HA -0.157 4.323 4.480 -0.000 0.000 0.261 99 M C 2.136 178.328 176.300 -0.180 0.000 1.067 99 M CA 1.402 56.584 55.300 -0.196 0.000 1.116 99 M CB -0.234 32.273 32.600 -0.156 0.000 1.348 99 M HN 0.055 nan 8.290 nan 0.000 0.407 100 K N 0.637 120.947 120.400 -0.150 0.000 2.032 100 K HA -0.173 4.147 4.320 -0.000 0.000 0.209 100 K C 1.969 178.485 176.600 -0.140 0.000 1.048 100 K CA 1.638 57.850 56.287 -0.125 0.000 0.927 100 K CB -0.160 32.281 32.500 -0.098 0.000 0.712 100 K HN 0.304 nan 8.250 nan 0.000 0.441 101 A N 1.552 124.278 122.820 -0.157 0.000 1.986 101 A HA -0.159 4.161 4.320 -0.000 0.000 0.220 101 A C 1.894 179.338 177.584 -0.232 0.000 1.171 101 A CA 1.308 53.243 52.037 -0.170 0.000 0.640 101 A CB -0.358 18.543 19.000 -0.165 0.000 0.811 101 A HN 0.274 nan 8.150 nan 0.000 0.451 102 R N -1.523 118.798 120.500 -0.299 0.000 2.299 102 R HA 0.116 4.456 4.340 -0.000 0.000 0.197 102 R C 1.284 177.432 176.300 -0.255 0.000 0.971 102 R CA 0.787 56.653 56.100 -0.390 0.000 1.030 102 R CB -0.280 29.694 30.300 -0.544 0.000 0.932 102 R HN 0.845 nan 8.270 nan 0.000 0.477 103 G N 0.717 109.409 108.800 -0.180 0.000 2.141 103 G HA2 -0.235 3.725 3.960 -0.000 0.000 0.231 103 G HA3 -0.235 3.725 3.960 -0.000 0.000 0.231 103 G C 0.035 174.871 174.900 -0.108 0.000 0.984 103 G CA 0.024 45.049 45.100 -0.124 0.000 0.660 103 G HN 0.142 nan 8.290 nan 0.000 0.525 104 V N 2.576 122.414 119.914 -0.126 0.000 2.364 104 V HA 0.594 4.714 4.120 -0.000 0.000 0.272 104 V C 1.154 177.192 176.094 -0.094 0.000 1.036 104 V CA 0.178 62.414 62.300 -0.106 0.000 0.880 104 V CB 0.935 32.685 31.823 -0.123 0.000 0.991 104 V HN 0.696 nan 8.190 nan 0.000 0.460 105 T N 3.387 117.896 114.554 -0.074 0.000 2.874 105 T HA 0.338 4.688 4.350 -0.000 0.000 0.281 105 T C -1.582 173.080 174.700 -0.064 0.000 0.994 105 T CA -1.734 60.327 62.100 -0.065 0.000 1.015 105 T CB 1.483 70.320 68.868 -0.052 0.000 1.028 105 T HN 0.367 nan 8.240 nan 0.000 0.523 106 P HA -0.124 nan 4.420 nan 0.000 0.216 106 P C 1.644 178.915 177.300 -0.050 0.000 1.157 106 P CA 1.158 64.226 63.100 -0.053 0.000 0.880 106 P CB 0.011 31.684 31.700 -0.044 0.000 0.791 107 R N -0.303 120.171 120.500 -0.044 0.000 2.120 107 R HA -0.142 4.198 4.340 -0.000 0.000 0.234 107 R C 1.556 177.830 176.300 -0.044 0.000 1.123 107 R CA 1.643 57.719 56.100 -0.039 0.000 0.975 107 R CB -0.619 29.662 30.300 -0.033 0.000 0.866 107 R HN 0.095 nan 8.270 nan 0.000 0.446 108 D N 0.237 120.607 120.400 -0.049 0.000 2.269 108 D HA -0.102 4.538 4.640 -0.000 0.000 0.208 108 D C 0.112 176.376 176.300 -0.061 0.000 0.963 108 D CA 0.493 54.462 54.000 -0.051 0.000 0.864 108 D CB -0.048 40.719 40.800 -0.054 0.000 0.936 108 D HN 0.123 nan 8.370 nan 0.000 0.505 109 L N 1.466 122.647 121.223 -0.070 0.000 2.385 109 L HA 0.108 4.448 4.340 -0.000 0.000 0.281 109 L C 1.209 178.029 176.870 -0.084 0.000 1.106 109 L CA 0.231 55.020 54.840 -0.086 0.000 0.856 109 L CB 0.385 42.389 42.059 -0.092 0.000 1.186 109 L HN -0.253 nan 8.230 nan 0.000 0.453 110 R N 3.480 123.923 120.500 -0.095 0.000 2.206 110 R HA 0.308 4.648 4.340 -0.000 0.000 0.198 110 R C -0.740 175.491 176.300 -0.115 0.000 0.986 110 R CA 0.049 56.095 56.100 -0.090 0.000 1.029 110 R CB 0.369 30.622 30.300 -0.079 0.000 0.966 110 R HN 0.475 nan 8.270 nan 0.000 0.487 111 L N 0.472 121.598 121.223 -0.162 0.000 2.482 111 L HA 0.473 4.813 4.340 -0.000 0.000 0.263 111 L C -1.661 175.056 176.870 -0.255 0.000 0.957 111 L CA -0.551 54.162 54.840 -0.213 0.000 0.836 111 L CB 2.093 43.984 42.059 -0.279 0.000 1.324 111 L HN -0.114 nan 8.230 nan 0.000 0.406 112 I N 5.353 125.786 120.570 -0.230 0.000 2.433 112 I HA 0.499 4.669 4.170 -0.000 0.000 0.292 112 I C -0.777 175.166 176.117 -0.289 0.000 1.001 112 I CA -0.533 60.624 61.300 -0.238 0.000 1.119 112 I CB 1.670 39.585 38.000 -0.142 0.000 1.289 112 I HN 0.465 nan 8.210 nan 0.000 0.438 113 L N 6.445 127.428 121.223 -0.400 0.000 2.319 113 L HA 0.675 5.015 4.340 -0.000 0.000 0.267 113 L C -0.811 175.949 176.870 -0.182 0.000 1.011 113 L CA -0.853 53.725 54.840 -0.437 0.000 0.818 113 L CB 2.019 43.407 42.059 -1.117 0.000 1.316 113 L HN 0.394 nan 8.230 nan 0.000 0.432 114 L N -0.153 121.107 121.223 0.061 0.000 2.370 114 L HA 0.406 4.746 4.340 -0.000 0.000 0.266 114 L C 0.826 177.879 176.870 0.304 0.000 1.002 114 L CA -0.355 54.576 54.840 0.152 0.000 0.818 114 L CB 2.308 44.426 42.059 0.099 0.000 1.325 114 L HN 0.822 nan 8.230 nan 0.000 0.418 115 S N -0.018 115.781 115.700 0.166 0.000 2.329 115 S HA 0.012 4.482 4.470 -0.000 0.000 0.215 115 S C 0.448 175.129 174.600 0.135 0.000 1.031 115 S CA 0.578 58.825 58.200 0.077 0.000 0.985 115 S CB -0.250 62.833 63.200 -0.195 0.000 0.917 115 S HN 0.804 nan 8.310 nan 0.000 0.441 116 H N -1.245 117.812 119.070 -0.022 0.000 3.017 116 H HA 0.687 5.243 4.556 -0.000 0.000 0.346 116 H C -1.119 174.245 175.328 0.059 0.000 1.286 116 H CA -0.600 55.450 56.048 0.002 0.000 1.120 116 H CB 1.244 30.995 29.762 -0.018 0.000 1.860 116 H HN 0.263 nan 8.280 nan 0.000 0.542 117 A N 1.867 124.742 122.820 0.090 0.000 3.163 117 A HA 0.185 4.505 4.320 -0.000 0.000 0.283 117 A C -0.292 177.435 177.584 0.238 0.000 1.412 117 A CA -0.372 51.739 52.037 0.123 0.000 1.053 117 A CB -1.370 17.751 19.000 0.201 0.000 1.082 117 A HN 0.686 nan 8.150 nan 0.000 0.639 118 H N -1.127 117.990 119.070 0.078 0.000 2.505 118 H HA 0.391 4.947 4.556 0.000 0.000 0.355 118 H C 1.609 176.734 175.328 -0.338 0.000 1.179 118 H CA -0.312 55.769 56.048 0.055 0.000 1.343 118 H CB 1.547 31.462 29.762 0.255 0.000 1.501 118 H HN 0.398 nan 8.280 nan 0.000 0.569 119 A N 1.545 124.232 122.820 -0.221 0.000 1.986 119 A HA -0.226 4.094 4.320 -0.000 0.000 0.220 119 A C 1.678 179.078 177.584 -0.306 0.000 1.171 119 A CA 1.953 53.741 52.037 -0.414 0.000 0.640 119 A CB -0.401 18.487 19.000 -0.187 0.000 0.811 119 A HN 0.886 nan 8.150 nan 0.000 0.451 120 D N -2.060 118.162 120.400 -0.298 0.000 2.349 120 D HA -0.081 4.559 4.640 -0.000 0.000 0.224 120 D C 1.046 176.896 176.300 -0.749 0.000 1.029 120 D CA 0.963 54.742 54.000 -0.368 0.000 0.879 120 D CB -0.455 40.211 40.800 -0.223 0.000 0.906 120 D HN 0.675 nan 8.370 nan 0.000 0.528 121 H N -0.531 118.419 119.070 -0.200 0.000 3.067 121 H HA 0.426 4.982 4.556 0.000 0.000 0.241 121 H C 1.245 176.444 175.328 -0.215 0.000 0.961 121 H CA 0.596 56.510 56.048 -0.222 0.000 1.123 121 H CB 0.475 30.044 29.762 -0.322 0.000 1.448 121 H HN 0.246 nan 8.280 nan 0.000 0.457 122 A N 1.199 123.872 122.820 -0.245 0.000 2.348 122 A HA 0.308 4.628 4.320 -0.000 0.000 0.224 122 A C 2.351 179.704 177.584 -0.386 0.000 1.227 122 A CA 0.689 52.561 52.037 -0.274 0.000 0.885 122 A CB -0.478 18.369 19.000 -0.254 0.000 0.933 122 A HN 0.330 nan 8.150 nan 0.000 0.506 123 G N 1.933 110.480 108.800 -0.421 0.000 2.556 123 G HA2 -0.238 3.722 3.960 -0.000 0.000 0.220 123 G HA3 -0.238 3.722 3.960 -0.000 0.000 0.220 123 G C -0.198 174.689 174.900 -0.021 0.000 1.156 123 G CA 1.613 46.562 45.100 -0.251 0.000 0.766 123 G HN 0.549 nan 8.290 nan 0.000 0.583 124 P HA 0.256 nan 4.420 nan 0.000 0.266 124 P C 1.494 178.810 177.300 0.027 0.000 1.381 124 P CA -0.154 62.961 63.100 0.025 0.000 0.940 124 P CB 0.686 32.394 31.700 0.013 0.000 1.435 125 V N 1.220 121.152 119.914 0.030 0.000 2.287 125 V HA -0.271 3.849 4.120 -0.000 0.000 0.248 125 V C 2.793 178.912 176.094 0.042 0.000 1.053 125 V CA 2.539 64.856 62.300 0.030 0.000 1.027 125 V CB -1.520 30.329 31.823 0.043 0.000 0.646 125 V HN 0.159 nan 8.190 nan 0.000 0.447 126 A N -0.457 122.409 122.820 0.078 0.000 1.865 126 A HA -0.315 4.005 4.320 -0.000 0.000 0.217 126 A C 2.292 179.898 177.584 0.036 0.000 1.191 126 A CA 2.221 54.293 52.037 0.059 0.000 0.623 126 A CB -0.629 18.415 19.000 0.074 0.000 0.826 126 A HN 0.636 nan 8.150 nan 0.000 0.444 127 E N -0.232 119.991 120.200 0.039 0.000 2.058 127 E HA -0.206 4.144 4.350 -0.000 0.000 0.194 127 E C 1.965 178.568 176.600 0.006 0.000 0.997 127 E CA 1.408 57.821 56.400 0.022 0.000 0.801 127 E CB -0.259 29.457 29.700 0.026 0.000 0.746 127 E HN 0.623 nan 8.360 nan 0.000 0.450 128 L N 0.569 121.792 121.223 0.000 0.000 2.042 128 L HA -0.221 4.119 4.340 -0.000 0.000 0.210 128 L C 2.626 179.484 176.870 -0.021 0.000 1.076 128 L CA 1.440 56.270 54.840 -0.018 0.000 0.749 128 L CB -0.360 41.681 42.059 -0.029 0.000 0.893 128 L HN 0.079 nan 8.230 nan 0.000 0.432 129 K N -0.173 120.220 120.400 -0.012 0.000 2.057 129 K HA -0.161 4.159 4.320 -0.000 0.000 0.207 129 K C 2.248 178.840 176.600 -0.013 0.000 1.049 129 K CA 1.248 57.526 56.287 -0.015 0.000 0.931 129 K CB -0.179 32.317 32.500 -0.007 0.000 0.714 129 K HN 0.289 nan 8.250 nan 0.000 0.440 130 R N 0.641 121.138 120.500 -0.006 0.000 2.096 130 R HA -0.092 4.248 4.340 -0.000 0.000 0.235 130 R C 1.950 178.243 176.300 -0.011 0.000 1.127 130 R CA 1.263 57.360 56.100 -0.006 0.000 0.968 130 R CB -0.118 30.183 30.300 0.000 0.000 0.861 130 R HN 0.168 nan 8.270 nan 0.000 0.440 131 R N 0.224 120.716 120.500 -0.015 0.000 2.334 131 R HA 0.055 4.395 4.340 -0.000 0.000 0.216 131 R C 0.406 176.690 176.300 -0.027 0.000 0.905 131 R CA 0.521 56.610 56.100 -0.019 0.000 1.064 131 R CB 0.709 30.998 30.300 -0.018 0.000 1.046 131 R HN 0.229 nan 8.270 nan 0.000 0.508 132 T N -5.859 108.677 114.554 -0.030 0.000 2.754 132 T HA 0.325 4.675 4.350 -0.000 0.000 0.296 132 T C 0.885 175.563 174.700 -0.037 0.000 1.205 132 T CA -0.554 61.523 62.100 -0.038 0.000 1.009 132 T CB 1.612 70.450 68.868 -0.050 0.000 1.368 132 T HN -0.041 nan 8.240 nan 0.000 0.509 133 G N -0.141 108.634 108.800 -0.042 0.000 2.848 133 G HA2 0.429 4.389 3.960 -0.000 0.000 0.208 133 G HA3 0.429 4.389 3.960 -0.000 0.000 0.208 133 G C 0.653 175.526 174.900 -0.046 0.000 1.152 133 G CA 0.129 45.205 45.100 -0.040 0.000 0.789 133 G HN 1.194 nan 8.290 nan 0.000 0.531 134 A N 0.383 123.171 122.820 -0.053 0.000 2.440 134 A HA 0.578 4.898 4.320 -0.000 0.000 0.251 134 A C 0.316 177.866 177.584 -0.058 0.000 1.089 134 A CA -0.074 51.923 52.037 -0.068 0.000 0.779 134 A CB 0.514 19.466 19.000 -0.080 0.000 1.022 134 A HN 0.314 nan 8.150 nan 0.000 0.492 135 K N 1.190 121.551 120.400 -0.066 0.000 2.156 135 K HA 0.566 4.886 4.320 -0.000 0.000 0.250 135 K C -1.086 175.472 176.600 -0.070 0.000 0.955 135 K CA -0.719 55.535 56.287 -0.054 0.000 0.855 135 K CB 2.134 34.607 32.500 -0.044 0.000 1.101 135 K HN 0.409 nan 8.250 nan 0.000 0.434 136 V N 1.972 121.857 119.914 -0.047 0.000 2.407 136 V HA 0.420 4.540 4.120 -0.000 0.000 0.278 136 V C -0.300 175.776 176.094 -0.030 0.000 1.037 136 V CA -0.636 61.636 62.300 -0.047 0.000 0.900 136 V CB 1.182 32.996 31.823 -0.015 0.000 0.983 136 V HN 0.879 nan 8.190 nan 0.000 0.459 137 A N 4.362 127.154 122.820 -0.047 0.000 2.318 137 A HA 0.976 5.296 4.320 -0.000 0.000 0.324 137 A C -0.138 177.506 177.584 0.100 0.000 1.170 137 A CA -0.089 51.959 52.037 0.019 0.000 0.810 137 A CB 1.347 20.348 19.000 0.001 0.000 1.198 137 A HN 1.450 nan 8.150 nan 0.000 0.484 138 A N 2.536 125.441 122.820 0.142 0.000 2.612 138 A HA 0.680 5.000 4.320 -0.000 0.000 0.293 138 A C -0.456 177.216 177.584 0.147 0.000 1.075 138 A CA -0.713 51.430 52.037 0.176 0.000 0.680 138 A CB 0.779 19.846 19.000 0.111 0.000 1.279 138 A HN 1.344 nan 8.150 nan 0.000 0.411 139 N N 0.751 119.511 118.700 0.101 0.000 2.371 139 N HA 0.386 5.126 4.740 -0.000 0.000 0.243 139 N C 1.108 176.619 175.510 0.001 0.000 1.287 139 N CA 0.282 53.354 53.050 0.036 0.000 0.911 139 N CB 0.556 38.873 38.487 -0.283 0.000 1.142 139 N HN 0.950 nan 8.380 nan 0.000 0.451 140 A N 0.148 122.978 122.820 0.018 0.000 1.940 140 A HA -0.184 4.136 4.320 -0.000 0.000 0.219 140 A C 1.908 179.478 177.584 -0.024 0.000 1.176 140 A CA 1.244 53.287 52.037 0.011 0.000 0.631 140 A CB -0.644 18.371 19.000 0.026 0.000 0.814 140 A HN 0.762 nan 8.150 nan 0.000 0.446 141 E N 0.107 120.263 120.200 -0.072 0.000 2.051 141 E HA -0.109 4.241 4.350 -0.000 0.000 0.192 141 E C 2.410 178.982 176.600 -0.048 0.000 0.991 141 E CA 1.411 57.762 56.400 -0.082 0.000 0.799 141 E CB -0.489 29.128 29.700 -0.138 0.000 0.748 141 E HN 0.562 nan 8.360 nan 0.000 0.449 142 S N 1.008 116.676 115.700 -0.053 0.000 2.370 142 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 142 S C 2.090 176.714 174.600 0.040 0.000 1.033 142 S CA 1.133 59.338 58.200 0.008 0.000 1.011 142 S CB -0.210 62.998 63.200 0.015 0.000 0.852 142 S HN 0.400 nan 8.310 nan 0.000 0.457 143 A N 0.980 123.817 122.820 0.029 0.000 1.902 143 A HA -0.062 4.258 4.320 -0.000 0.000 0.217 143 A C 2.350 179.951 177.584 0.029 0.000 1.181 143 A CA 1.566 53.625 52.037 0.037 0.000 0.623 143 A CB -0.900 18.119 19.000 0.032 0.000 0.818 143 A HN 0.348 nan 8.150 nan 0.000 0.443 144 V N -0.516 119.407 119.914 0.014 0.000 2.358 144 V HA -0.202 3.918 4.120 -0.000 0.000 0.246 144 V C 2.487 178.588 176.094 0.013 0.000 1.047 144 V CA 1.935 64.239 62.300 0.006 0.000 1.035 144 V CB -0.611 31.207 31.823 -0.007 0.000 0.658 144 V HN 0.585 nan 8.190 nan 0.000 0.452 145 L N -0.457 120.784 121.223 0.030 0.000 2.056 145 L HA -0.100 4.240 4.340 -0.000 0.000 0.207 145 L C 2.159 179.075 176.870 0.076 0.000 1.078 145 L CA 1.775 56.650 54.840 0.058 0.000 0.749 145 L CB -0.630 41.486 42.059 0.095 0.000 0.901 145 L HN 0.283 nan 8.230 nan 0.000 0.433 146 L N -0.123 121.166 121.223 0.109 0.000 2.046 146 L HA -0.113 4.227 4.340 -0.000 0.000 0.208 146 L C 2.464 179.352 176.870 0.029 0.000 1.077 146 L CA 2.037 56.961 54.840 0.141 0.000 0.747 146 L CB -0.926 41.221 42.059 0.148 0.000 0.896 146 L HN 0.282 nan 8.230 nan 0.000 0.432 147 A N -0.675 122.153 122.820 0.014 0.000 2.015 147 A HA -0.152 4.168 4.320 -0.000 0.000 0.219 147 A C 2.237 179.794 177.584 -0.045 0.000 1.163 147 A CA 1.358 53.389 52.037 -0.010 0.000 0.646 147 A CB -0.509 18.491 19.000 -0.000 0.000 0.806 147 A HN 0.528 nan 8.150 nan 0.000 0.448 148 R N -1.028 119.436 120.500 -0.060 0.000 2.310 148 R HA 0.164 4.504 4.340 -0.000 0.000 0.202 148 R C 1.160 177.350 176.300 -0.184 0.000 0.933 148 R CA 0.450 56.498 56.100 -0.086 0.000 1.054 148 R CB -0.199 30.068 30.300 -0.055 0.000 0.985 148 R HN 0.597 nan 8.270 nan 0.000 0.489 149 G N 1.111 109.722 108.800 -0.316 0.000 2.283 149 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.280 149 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.280 149 G C 0.828 175.210 174.900 -0.863 0.000 1.029 149 G CA 0.612 45.248 45.100 -0.773 0.000 0.840 149 G HN 0.573 nan 8.290 nan 0.000 0.505 150 G N -1.874 106.688 108.800 -0.396 0.000 2.179 150 G HA2 0.031 3.991 3.960 -0.000 0.000 0.260 150 G HA3 0.031 3.991 3.960 -0.000 0.000 0.260 150 G C 0.938 175.842 174.900 0.006 0.000 0.977 150 G CA 1.388 46.478 45.100 -0.016 0.000 0.641 150 G HN 2.435 nan 8.290 nan 0.000 0.533 151 S N -0.334 115.331 115.700 -0.058 0.000 2.600 151 S HA 0.437 4.907 4.470 -0.000 0.000 0.265 151 S C 0.544 175.152 174.600 0.014 0.000 1.325 151 S CA 0.929 59.122 58.200 -0.012 0.000 1.002 151 S CB 1.394 64.576 63.200 -0.030 0.000 0.921 151 S HN 1.448 nan 8.310 nan 0.000 0.554 152 D N -0.049 120.364 120.400 0.022 0.000 2.686 152 D HA -0.206 4.434 4.640 -0.000 0.000 0.235 152 D C -0.577 175.739 176.300 0.028 0.000 1.160 152 D CA 1.160 55.169 54.000 0.016 0.000 0.645 152 D CB -1.729 39.069 40.800 -0.003 0.000 1.039 152 D HN 0.810 nan 8.370 nan 0.000 0.423 153 D N -0.770 119.674 120.400 0.075 0.000 2.414 153 D HA 0.118 4.758 4.640 -0.000 0.000 0.242 153 D C 1.880 178.189 176.300 0.014 0.000 1.129 153 D CA -0.315 53.758 54.000 0.122 0.000 0.885 153 D CB 0.565 41.528 40.800 0.270 0.000 1.198 153 D HN 0.222 nan 8.370 nan 0.000 0.437 154 L N 2.584 123.754 121.223 -0.088 0.000 2.127 154 L HA -0.173 4.167 4.340 -0.000 0.000 0.211 154 L C 1.525 178.064 176.870 -0.553 0.000 1.089 154 L CA 0.959 55.590 54.840 -0.348 0.000 0.757 154 L CB -0.497 41.262 42.059 -0.500 0.000 0.899 154 L HN 0.627 nan 8.230 nan 0.000 0.434 155 H N -2.514 116.450 119.070 -0.177 0.000 2.594 155 H HA 0.131 4.687 4.556 -0.000 0.000 0.274 155 H C 1.604 176.757 175.328 -0.291 0.000 0.982 155 H CA 0.432 56.264 56.048 -0.360 0.000 1.228 155 H CB 0.225 29.476 29.762 -0.852 0.000 1.447 155 H HN 0.224 nan 8.280 nan 0.000 0.485 156 F N 1.558 121.550 119.950 0.070 0.000 2.765 156 F HA 0.285 4.812 4.527 -0.000 0.000 0.302 156 F C 1.628 177.440 175.800 0.021 0.000 1.111 156 F CA 0.516 58.544 58.000 0.048 0.000 1.359 156 F CB 0.152 39.154 39.000 0.003 0.000 1.097 156 F HN 0.180 nan 8.300 nan 0.000 0.577 161 G N 0.386 109.252 108.800 0.111 0.000 2.484 161 G HA2 0.027 3.987 3.960 -0.000 0.000 0.218 161 G HA3 0.027 3.987 3.960 -0.000 0.000 0.218 161 G C 0.940 175.878 174.900 0.064 0.000 1.130 161 G CA 0.490 45.663 45.100 0.122 0.000 0.784 161 G HN 0.327 nan 8.290 nan 0.000 0.543 162 I N 2.130 122.664 120.570 -0.060 0.000 2.956 162 I HA 0.153 4.323 4.170 -0.000 0.000 0.311 162 I C 0.132 176.175 176.117 -0.122 0.000 1.436 162 I CA -0.482 60.599 61.300 -0.364 0.000 0.872 162 I CB 0.909 38.458 38.000 -0.753 0.000 2.099 162 I HN 0.013 nan 8.210 nan 0.000 0.624 163 T N -0.410 114.206 114.554 0.104 0.000 2.913 163 T HA 0.588 4.938 4.350 -0.000 0.000 0.287 163 T C -0.444 174.421 174.700 0.274 0.000 1.008 163 T CA -0.147 62.016 62.100 0.104 0.000 1.067 163 T CB 1.471 70.368 68.868 0.048 0.000 0.996 163 T HN 0.342 nan 8.240 nan 0.000 0.513 164 Y N -1.196 119.172 120.300 0.113 0.000 2.644 164 Y HA 0.748 5.298 4.550 -0.000 0.000 0.338 164 Y C -3.230 172.715 175.900 0.076 0.000 1.119 164 Y CA -3.465 54.710 58.100 0.124 0.000 1.060 164 Y CB -0.115 38.419 38.460 0.123 0.000 1.294 164 Y HN 0.416 nan 8.280 nan 0.000 0.472 165 P HA 0.161 nan 4.420 nan 0.000 0.267 165 P C -2.430 174.867 177.300 -0.004 0.000 1.209 165 P CA -0.518 62.615 63.100 0.056 0.000 0.763 165 P CB 0.289 32.049 31.700 0.100 0.000 0.816 169 N N 0.675 119.391 118.700 0.026 0.000 2.443 169 N HA 0.617 5.357 4.740 -0.000 0.000 0.295 169 N C 0.052 175.575 175.510 0.023 0.000 1.076 169 N CA 0.229 53.292 53.050 0.021 0.000 0.919 169 N CB 1.934 40.429 38.487 0.013 0.000 1.176 169 N HN 1.027 nan 8.380 nan 0.000 0.487 170 A N 0.739 123.574 122.820 0.026 0.000 2.388 170 A HA 0.197 4.517 4.320 -0.000 0.000 0.257 170 A C 0.541 178.136 177.584 0.018 0.000 1.095 170 A CA -0.227 51.825 52.037 0.025 0.000 0.791 170 A CB 0.348 19.370 19.000 0.037 0.000 1.029 170 A HN 0.648 nan 8.150 nan 0.000 0.489 171 D N 0.051 120.458 120.400 0.011 0.000 2.366 171 D HA 0.081 4.721 4.640 -0.000 0.000 0.205 171 D C 0.558 176.866 176.300 0.014 0.000 1.022 171 D CA 0.675 54.679 54.000 0.007 0.000 0.868 171 D CB 0.474 41.272 40.800 -0.005 0.000 0.953 171 D HN 0.596 nan 8.370 nan 0.000 0.514 172 R N 0.956 121.470 120.500 0.024 0.000 2.564 172 R HA 0.298 4.638 4.340 -0.000 0.000 0.284 172 R C -1.612 174.724 176.300 0.061 0.000 1.031 172 R CA -0.527 55.596 56.100 0.037 0.000 0.904 172 R CB 1.637 31.956 30.300 0.033 0.000 1.199 172 R HN -0.244 nan 8.270 nan 0.000 0.443 173 I N 5.999 126.609 120.570 0.066 0.000 2.331 173 I HA 0.245 4.415 4.170 -0.000 0.000 0.292 173 I C 0.423 176.610 176.117 0.117 0.000 0.998 173 I CA -0.625 60.728 61.300 0.088 0.000 1.267 173 I CB 1.321 39.364 38.000 0.071 0.000 1.386 173 I HN 0.461 nan 8.210 nan 0.000 0.476 174 V N 5.151 125.168 119.914 0.172 0.000 2.732 174 V HA 0.649 4.769 4.120 -0.000 0.000 0.310 174 V C 0.014 176.254 176.094 0.243 0.000 1.053 174 V CA -0.857 61.563 62.300 0.200 0.000 0.957 174 V CB 2.255 34.244 31.823 0.277 0.000 1.018 174 V HN 0.558 nan 8.190 nan 0.000 0.452 175 M N 1.892 121.553 119.600 0.103 0.000 2.573 175 M HA 0.463 4.943 4.480 -0.000 0.000 0.309 175 M C -0.323 175.694 176.300 -0.472 0.000 1.202 175 M CA -0.458 54.806 55.300 -0.059 0.000 0.975 175 M CB 1.123 33.672 32.600 -0.086 0.000 1.600 175 M HN 0.954 nan 8.290 nan 0.000 0.479 176 D N 0.462 120.168 120.400 -1.158 0.000 2.458 176 D HA 0.312 4.952 4.640 -0.000 0.000 0.243 176 D C 1.141 177.079 176.300 -0.603 0.000 1.146 176 D CA 1.845 55.003 54.000 -1.403 0.000 0.877 176 D CB 0.492 40.478 40.800 -1.356 0.000 1.176 176 D HN 0.808 nan 8.370 nan 0.000 0.461 177 G N 3.133 111.637 108.800 -0.494 0.000 2.179 177 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.260 177 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.260 177 G C 0.400 175.175 174.900 -0.208 0.000 0.977 177 G CA 0.475 45.374 45.100 -0.336 0.000 0.641 177 G HN 0.666 nan 8.290 nan 0.000 0.533 178 E N 0.360 120.458 120.200 -0.169 0.000 2.373 178 E HA 0.464 4.814 4.350 -0.000 0.000 0.267 178 E C 0.812 177.445 176.600 0.055 0.000 1.032 178 E CA -0.112 56.265 56.400 -0.039 0.000 0.889 178 E CB 1.080 30.783 29.700 0.005 0.000 0.984 178 E HN 0.902 nan 8.360 nan 0.000 0.425 179 V N 3.039 123.005 119.914 0.087 0.000 2.532 179 V HA 0.598 4.718 4.120 -0.000 0.000 0.295 179 V C -0.329 175.878 176.094 0.188 0.000 1.041 179 V CA -0.641 61.755 62.300 0.159 0.000 0.926 179 V CB 1.188 33.076 31.823 0.109 0.000 0.992 179 V HN 0.582 nan 8.190 nan 0.000 0.457 180 I N 3.570 124.299 120.570 0.264 0.000 2.436 180 I HA 0.474 4.644 4.170 -0.000 0.000 0.289 180 I C -0.234 176.023 176.117 0.235 0.000 1.010 180 I CA -0.327 61.092 61.300 0.198 0.000 1.098 180 I CB 2.279 40.359 38.000 0.134 0.000 1.266 180 I HN 0.670 nan 8.210 nan 0.000 0.434 181 T N 5.520 120.160 114.554 0.144 0.000 2.779 181 T HA 0.542 4.892 4.350 -0.000 0.000 0.280 181 T C -0.306 174.452 174.700 0.097 0.000 0.987 181 T CA -0.491 61.679 62.100 0.116 0.000 0.966 181 T CB 1.935 70.837 68.868 0.056 0.000 0.933 181 T HN 0.226 nan 8.240 nan 0.000 0.442 182 V N 2.347 122.335 119.914 0.123 0.000 2.483 182 V HA 0.638 4.758 4.120 -0.000 0.000 0.297 182 V C 0.940 177.055 176.094 0.035 0.000 1.027 182 V CA -0.618 61.727 62.300 0.074 0.000 0.855 182 V CB 1.275 33.144 31.823 0.076 0.000 0.995 182 V HN 1.183 nan 8.190 nan 0.000 0.424 183 G N 3.599 112.407 108.800 0.012 0.000 2.341 183 G HA2 0.026 3.986 3.960 -0.000 0.000 0.292 183 G HA3 0.026 3.986 3.960 -0.000 0.000 0.292 183 G C 1.217 176.100 174.900 -0.028 0.000 1.021 183 G CA 0.785 45.885 45.100 -0.000 0.000 0.905 183 G HN 2.388 nan 8.290 nan 0.000 0.508 184 G N -1.705 107.079 108.800 -0.027 0.000 2.175 184 G HA2 -0.269 3.691 3.960 -0.000 0.000 0.265 184 G HA3 -0.269 3.691 3.960 -0.000 0.000 0.265 184 G C 0.403 175.244 174.900 -0.100 0.000 0.979 184 G CA 0.530 45.602 45.100 -0.046 0.000 0.663 184 G HN 1.206 nan 8.290 nan 0.000 0.533 185 I N 1.096 121.580 120.570 -0.143 0.000 2.342 185 I HA 0.372 4.542 4.170 -0.000 0.000 0.291 185 I C 0.606 176.528 176.117 -0.325 0.000 1.010 185 I CA -0.756 60.371 61.300 -0.288 0.000 1.308 185 I CB 1.352 39.096 38.000 -0.425 0.000 1.400 185 I HN -0.124 nan 8.210 nan 0.000 0.488 186 V N 7.494 127.229 119.914 -0.298 0.000 2.328 186 V HA 0.332 4.452 4.120 -0.000 0.000 0.278 186 V C -0.264 175.731 176.094 -0.166 0.000 1.021 186 V CA -0.534 61.689 62.300 -0.127 0.000 0.838 186 V CB 0.699 32.513 31.823 -0.015 0.000 0.999 186 V HN 0.331 nan 8.190 nan 0.000 0.447 187 F N 2.321 122.368 119.950 0.162 0.000 2.410 187 F HA 0.526 5.053 4.527 0.000 0.000 0.349 187 F C 0.907 176.968 175.800 0.435 0.000 1.117 187 F CA -0.250 57.939 58.000 0.315 0.000 1.104 187 F CB 1.512 40.569 39.000 0.094 0.000 1.122 187 F HN 0.325 nan 8.300 nan 0.000 0.483 188 T N 2.899 117.820 114.554 0.612 0.000 2.797 188 T HA 0.632 4.982 4.350 -0.000 0.000 0.279 188 T C -0.203 174.567 174.700 0.118 0.000 0.991 188 T CA -0.656 61.621 62.100 0.295 0.000 0.979 188 T CB 1.365 70.274 68.868 0.069 0.000 0.943 188 T HN 0.682 nan 8.240 nan 0.000 0.444 189 A N 3.646 126.301 122.820 -0.275 0.000 2.362 189 A HA 0.466 4.786 4.320 -0.000 0.000 0.276 189 A C -0.184 177.092 177.584 -0.514 0.000 1.153 189 A CA -0.480 51.110 52.037 -0.745 0.000 0.813 189 A CB 0.063 18.680 19.000 -0.639 0.000 1.081 189 A HN 0.948 nan 8.150 nan 0.000 0.507 190 H N 3.340 122.269 119.070 -0.235 0.000 2.762 190 H HA 0.302 4.858 4.556 -0.000 0.000 0.310 190 H C -0.753 174.606 175.328 0.052 0.000 1.004 190 H CA -0.551 55.446 56.048 -0.084 0.000 1.267 190 H CB 0.657 30.387 29.762 -0.052 0.000 1.437 190 H HN 0.544 nan 8.280 nan 0.000 0.498 194 A N 0.632 123.384 122.820 -0.113 0.000 2.561 194 A HA 0.685 5.005 4.320 -0.000 0.000 0.234 194 A C 1.157 178.601 177.584 -0.234 0.000 1.055 194 A CA 1.470 53.446 52.037 -0.102 0.000 0.756 194 A CB -0.140 18.867 19.000 0.011 0.000 0.986 194 A HN 1.563 nan 8.150 nan 0.000 0.505 195 G N 0.376 109.059 108.800 -0.196 0.000 4.142 195 G HA2 -0.135 3.825 3.960 -0.000 0.000 0.131 195 G HA3 -0.135 3.825 3.960 -0.000 0.000 0.131 195 G C 0.988 175.791 174.900 -0.161 0.000 2.153 195 G CA 0.870 45.616 45.100 -0.590 0.000 0.993 195 G HN 1.006 nan 8.290 nan 0.000 0.294 196 H N 1.999 120.887 119.070 -0.303 0.000 2.353 196 H HA 0.118 4.674 4.556 -0.000 0.000 0.298 196 H C 1.447 176.905 175.328 0.217 0.000 1.103 196 H CA 2.979 59.097 56.048 0.117 0.000 1.293 196 H CB -0.010 29.687 29.762 -0.107 0.000 1.372 196 H HN 0.689 nan 8.280 nan 0.000 0.501 197 T N -4.873 109.690 114.554 0.015 0.000 2.896 197 T HA 0.282 4.632 4.350 -0.000 0.000 0.297 197 T C -2.125 172.600 174.700 0.041 0.000 1.108 197 T CA -1.805 60.315 62.100 0.033 0.000 1.004 197 T CB 2.148 70.981 68.868 -0.058 0.000 1.159 197 T HN -0.200 nan 8.240 nan 0.000 0.499 198 P HA 0.010 nan 4.420 nan 0.000 0.216 198 P C 1.494 178.711 177.300 -0.138 0.000 1.150 198 P CA 1.399 64.434 63.100 -0.108 0.000 0.843 198 P CB -0.245 31.319 31.700 -0.228 0.000 0.787 199 G N -1.633 107.082 108.800 -0.140 0.000 3.141 199 G HA2 -0.001 3.959 3.960 -0.000 0.000 0.218 199 G HA3 -0.001 3.959 3.960 -0.000 0.000 0.218 199 G C 0.251 175.019 174.900 -0.219 0.000 1.170 199 G CA -0.051 44.913 45.100 -0.227 0.000 0.769 199 G HN 0.146 nan 8.290 nan 0.000 0.546 200 S N 0.906 116.526 115.700 -0.133 0.000 2.626 200 S HA 0.263 4.733 4.470 -0.000 0.000 0.303 200 S C 0.223 174.730 174.600 -0.155 0.000 1.256 200 S CA 0.523 58.665 58.200 -0.097 0.000 1.069 200 S CB 0.535 63.674 63.200 -0.102 0.000 0.807 200 S HN 0.265 nan 8.310 nan 0.000 0.500 201 T N 2.706 117.191 114.554 -0.115 0.000 2.886 201 T HA 0.611 4.961 4.350 -0.000 0.000 0.292 201 T C -0.353 174.264 174.700 -0.138 0.000 1.012 201 T CA -0.555 61.442 62.100 -0.171 0.000 0.982 201 T CB 1.685 70.373 68.868 -0.299 0.000 1.018 201 T HN 0.656 nan 8.240 nan 0.000 0.451 202 A N 2.413 125.172 122.820 -0.102 0.000 2.290 202 A HA 0.675 4.995 4.320 -0.000 0.000 0.310 202 A C -1.214 176.393 177.584 0.038 0.000 1.202 202 A CA -0.658 51.376 52.037 -0.005 0.000 0.837 202 A CB 0.324 19.332 19.000 0.012 0.000 1.139 202 A HN 0.857 nan 8.150 nan 0.000 0.509 203 W N 1.508 123.028 121.300 0.366 0.000 2.478 203 W HA 0.521 5.181 4.660 -0.000 0.000 0.318 203 W C 0.363 177.267 176.519 0.642 0.000 1.062 203 W CA -0.039 57.635 57.345 0.549 0.000 1.210 203 W CB 2.193 32.007 29.460 0.589 0.000 1.325 203 W HN 0.772 nan 8.180 nan 0.000 0.496 204 T N 0.463 115.525 114.554 0.846 0.000 2.856 204 T HA 0.801 5.151 4.350 -0.000 0.000 0.283 204 T C -1.074 174.021 174.700 0.658 0.000 1.008 204 T CA -0.718 61.715 62.100 0.555 0.000 0.997 204 T CB 1.173 70.244 68.868 0.338 0.000 0.992 204 T HN 0.568 nan 8.240 nan 0.000 0.454 205 W N 0.025 121.396 121.300 0.118 0.000 3.074 205 W HA 0.684 5.344 4.660 -0.000 0.000 0.332 205 W C -1.658 174.819 176.519 -0.070 0.000 1.253 205 W CA -1.182 56.109 57.345 -0.090 0.000 1.180 205 W CB 0.696 29.890 29.460 -0.444 0.000 1.445 205 W HN 0.612 nan 8.180 nan 0.000 0.573 206 T N 2.430 117.007 114.554 0.038 0.000 2.770 206 T HA 0.259 4.609 4.350 -0.000 0.000 0.283 206 T C -1.082 173.630 174.700 0.021 0.000 0.988 206 T CA -0.194 61.885 62.100 -0.034 0.000 0.957 206 T CB 1.255 70.113 68.868 -0.016 0.000 0.930 206 T HN 0.472 nan 8.240 nan 0.000 0.443 207 D N 1.366 121.772 120.400 0.011 0.000 2.627 207 D HA 0.639 5.279 4.640 -0.000 0.000 0.259 207 D C -0.197 176.146 176.300 0.072 0.000 1.164 207 D CA -0.255 53.799 54.000 0.091 0.000 1.087 207 D CB 1.955 42.855 40.800 0.167 0.000 1.217 207 D HN 0.575 nan 8.370 nan 0.000 0.630 208 T N -1.849 112.781 114.554 0.126 0.000 2.906 208 T HA 0.758 5.108 4.350 -0.000 0.000 0.295 208 T C -0.574 174.154 174.700 0.046 0.000 1.075 208 T CA -0.949 61.197 62.100 0.077 0.000 1.005 208 T CB 2.168 71.093 68.868 0.096 0.000 1.136 208 T HN 0.401 nan 8.240 nan 0.000 0.498 209 R N 1.243 121.753 120.500 0.017 0.000 2.508 209 R HA 0.433 4.773 4.340 -0.000 0.000 0.283 209 R C -0.791 175.506 176.300 -0.004 0.000 1.120 209 R CA -0.430 55.667 56.100 -0.005 0.000 0.958 209 R CB 0.563 30.854 30.300 -0.015 0.000 1.215 209 R HN 0.806 nan 8.270 nan 0.000 0.427 210 N N 2.816 121.511 118.700 -0.007 0.000 2.758 210 N HA -0.184 4.556 4.740 -0.000 0.000 0.248 210 N C 0.545 176.056 175.510 0.002 0.000 1.076 210 N CA 1.609 54.657 53.050 -0.005 0.000 0.696 210 N CB -1.184 37.298 38.487 -0.008 0.000 0.979 210 N HN 1.111 nan 8.380 nan 0.000 0.550 211 G N -1.765 107.040 108.800 0.008 0.000 2.189 211 G HA2 -0.377 3.583 3.960 -0.000 0.000 0.267 211 G HA3 -0.377 3.583 3.960 -0.000 0.000 0.267 211 G C 0.062 174.970 174.900 0.014 0.000 0.975 211 G CA 1.119 46.227 45.100 0.013 0.000 0.644 211 G HN 0.400 nan 8.290 nan 0.000 0.537 212 K N 1.043 121.449 120.400 0.010 0.000 2.164 212 K HA 0.505 4.825 4.320 -0.000 0.000 0.258 212 K C -2.369 174.236 176.600 0.009 0.000 0.951 212 K CA -2.284 54.007 56.287 0.007 0.000 0.844 212 K CB 1.972 34.472 32.500 -0.000 0.000 1.099 212 K HN 0.088 nan 8.250 nan 0.000 0.435 213 P HA 0.065 nan 4.420 nan 0.000 0.268 213 P C -0.513 176.780 177.300 -0.011 0.000 1.205 213 P CA -0.259 62.842 63.100 0.001 0.000 0.771 213 P CB 0.575 32.273 31.700 -0.003 0.000 0.858 214 V N 5.067 124.968 119.914 -0.021 0.000 2.409 214 V HA 0.287 4.407 4.120 -0.000 0.000 0.290 214 V C 0.687 176.726 176.094 -0.091 0.000 1.017 214 V CA -0.654 61.619 62.300 -0.045 0.000 0.841 214 V CB 1.144 32.944 31.823 -0.038 0.000 1.003 214 V HN 0.419 nan 8.190 nan 0.000 0.426 215 R N 5.032 125.476 120.500 -0.093 0.000 2.272 215 R HA 0.474 4.814 4.340 -0.000 0.000 0.334 215 R C -0.519 175.659 176.300 -0.203 0.000 1.117 215 R CA -0.038 55.984 56.100 -0.130 0.000 0.966 215 R CB 0.374 30.631 30.300 -0.072 0.000 1.049 215 R HN 0.607 nan 8.270 nan 0.000 0.477 216 I N 2.086 122.416 120.570 -0.400 0.000 2.395 216 I HA 0.258 4.428 4.170 -0.000 0.000 0.289 216 I C 0.346 176.152 176.117 -0.518 0.000 1.023 216 I CA -0.329 60.640 61.300 -0.551 0.000 1.350 216 I CB 1.568 38.972 38.000 -0.994 0.000 1.409 216 I HN 0.545 nan 8.210 nan 0.000 0.507 217 A N 6.523 129.186 122.820 -0.262 0.000 2.285 217 A HA 0.361 4.681 4.320 -0.000 0.000 0.310 217 A C -1.079 176.537 177.584 0.053 0.000 1.266 217 A CA -0.371 51.613 52.037 -0.088 0.000 0.832 217 A CB 0.322 19.297 19.000 -0.042 0.000 1.163 217 A HN 0.583 nan 8.150 nan 0.000 0.499 218 Y N 3.198 123.518 120.300 0.033 0.000 2.650 218 Y HA 0.509 5.059 4.550 -0.000 0.000 0.343 218 Y C 0.350 176.356 175.900 0.178 0.000 1.078 218 Y CA -1.262 56.937 58.100 0.165 0.000 1.356 218 Y CB 0.123 38.841 38.460 0.431 0.000 1.204 218 Y HN 0.763 nan 8.280 nan 0.000 0.508 219 A N 4.781 127.592 122.820 -0.016 0.000 2.290 219 A HA 0.357 4.677 4.320 -0.000 0.000 0.310 219 A C -0.141 177.364 177.584 -0.133 0.000 1.202 219 A CA -0.723 51.304 52.037 -0.016 0.000 0.837 219 A CB 0.257 19.346 19.000 0.149 0.000 1.139 219 A HN 0.693 nan 8.150 nan 0.000 0.509 220 D N 1.431 121.766 120.400 -0.109 0.000 2.362 220 D HA 0.212 4.852 4.640 -0.000 0.000 0.238 220 D C 0.471 176.770 176.300 -0.001 0.000 1.212 220 D CA 0.490 54.415 54.000 -0.124 0.000 0.902 220 D CB 0.611 41.363 40.800 -0.081 0.000 1.180 220 D HN 0.446 nan 8.370 nan 0.000 0.445 221 S N 0.222 115.874 115.700 -0.079 0.000 2.558 221 S HA 0.162 4.631 4.470 -0.000 0.000 0.291 221 S C 0.254 174.825 174.600 -0.048 0.000 1.306 221 S CA -0.158 57.996 58.200 -0.077 0.000 1.056 221 S CB 0.221 63.169 63.200 -0.420 0.000 0.836 221 S HN 0.275 nan 8.310 nan 0.000 0.504 226 A N 1.239 123.997 122.820 -0.103 0.000 3.355 226 A HA 0.630 4.950 4.320 -0.000 0.000 0.290 226 A C -2.914 174.146 177.584 -0.872 0.000 0.973 226 A CA -1.316 50.266 52.037 -0.758 0.000 0.933 226 A CB 0.198 18.952 19.000 -0.409 0.000 1.138 226 A HN 0.551 nan 8.150 nan 0.000 0.490 227 P HA 0.194 nan 4.420 nan 0.000 0.263 227 P C 1.034 178.261 177.300 -0.122 0.000 1.247 227 P CA 1.797 64.797 63.100 -0.166 0.000 0.876 227 P CB 0.194 31.985 31.700 0.153 0.000 0.928 228 G N 2.746 111.495 108.800 -0.085 0.000 2.148 228 G HA2 -0.267 3.693 3.960 -0.000 0.000 0.254 228 G HA3 -0.267 3.693 3.960 -0.000 0.000 0.254 228 G C -0.081 174.851 174.900 0.053 0.000 0.981 228 G CA -0.332 44.755 45.100 -0.023 0.000 0.670 228 G HN 0.378 nan 8.290 nan 0.000 0.528 229 Y N 0.575 120.732 120.300 -0.239 0.000 2.425 229 Y HA 0.384 4.934 4.550 -0.000 0.000 0.331 229 Y C 1.041 176.852 175.900 -0.149 0.000 1.157 229 Y CA -1.155 56.778 58.100 -0.279 0.000 1.372 229 Y CB 0.601 38.773 38.460 -0.479 0.000 1.253 229 Y HN 0.361 nan 8.280 nan 0.000 0.536 230 Q N 3.528 123.387 119.800 0.098 0.000 2.296 230 Q HA 0.190 4.530 4.340 -0.000 0.000 0.263 230 Q C -0.123 175.907 176.000 0.049 0.000 1.026 230 Q CA -0.036 55.794 55.803 0.044 0.000 0.912 230 Q CB 0.399 29.161 28.738 0.039 0.000 1.198 230 Q HN 0.884 nan 8.270 nan 0.000 0.407 231 L N 2.631 123.833 121.223 -0.034 0.000 2.221 231 L HA 0.061 4.401 4.340 -0.000 0.000 0.202 231 L C 0.577 177.428 176.870 -0.031 0.000 1.074 231 L CA 0.478 55.282 54.840 -0.061 0.000 0.795 231 L CB 0.029 41.943 42.059 -0.242 0.000 0.960 231 L HN 0.598 nan 8.230 nan 0.000 0.458 232 Q N 0.240 120.014 119.800 -0.043 0.000 2.243 232 Q HA 0.417 4.757 4.340 -0.000 0.000 0.252 232 Q C 0.681 176.672 176.000 -0.015 0.000 0.909 232 Q CA 0.115 55.903 55.803 -0.026 0.000 0.922 232 Q CB 1.385 30.102 28.738 -0.036 0.000 1.215 232 Q HN 0.317 nan 8.270 nan 0.000 0.427 233 G N 2.525 111.317 108.800 -0.013 0.000 2.283 233 G HA2 -0.288 3.672 3.960 -0.000 0.000 0.280 233 G HA3 -0.288 3.672 3.960 -0.000 0.000 0.280 233 G C -0.154 174.741 174.900 -0.008 0.000 1.029 233 G CA 0.156 45.247 45.100 -0.015 0.000 0.840 233 G HN 0.618 nan 8.290 nan 0.000 0.505 234 N N 0.584 119.288 118.700 0.006 0.000 2.401 234 N HA 0.287 5.027 4.740 -0.000 0.000 0.255 234 N C -0.431 175.090 175.510 0.017 0.000 1.110 234 N CA -1.814 51.250 53.050 0.022 0.000 0.949 234 N CB 1.411 39.937 38.487 0.066 0.000 1.110 234 N HN 0.087 nan 8.380 nan 0.000 0.490 235 P HA -0.049 nan 4.420 nan 0.000 0.220 235 P C 0.884 178.179 177.300 -0.008 0.000 1.148 235 P CA 0.870 63.964 63.100 -0.010 0.000 0.803 235 P CB 0.486 32.176 31.700 -0.016 0.000 0.782 236 R N -2.047 118.443 120.500 -0.016 0.000 2.240 236 R HA 0.043 4.383 4.340 -0.000 0.000 0.203 236 R C 0.253 176.561 176.300 0.013 0.000 1.011 236 R CA 0.536 56.612 56.100 -0.040 0.000 1.007 236 R CB -0.411 29.826 30.300 -0.105 0.000 0.911 236 R HN 0.246 nan 8.270 nan 0.000 0.468 237 Y N 0.402 120.662 120.300 -0.067 0.000 2.516 237 Y HA 0.328 4.878 4.550 -0.000 0.000 0.329 237 Y C -2.205 173.687 175.900 -0.013 0.000 1.095 237 Y CA -3.610 54.480 58.100 -0.017 0.000 1.213 237 Y CB 1.286 39.758 38.460 0.021 0.000 1.109 237 Y HN -0.119 nan 8.280 nan 0.000 0.630 238 P HA -0.117 nan 4.420 nan 0.000 0.218 238 P C 0.686 177.864 177.300 -0.204 0.000 1.148 238 P CA 1.786 64.834 63.100 -0.087 0.000 0.822 238 P CB 0.257 31.825 31.700 -0.221 0.000 0.784 239 H N -1.745 117.458 119.070 0.222 0.000 2.488 239 H HA 0.213 4.769 4.556 0.000 0.000 0.294 239 H C 1.637 176.987 175.328 0.037 0.000 1.088 239 H CA -0.303 55.832 56.048 0.144 0.000 1.086 239 H CB -0.344 29.513 29.762 0.158 0.000 1.569 239 H HN 0.121 nan 8.280 nan 0.000 0.548 240 L N 0.353 121.486 121.223 -0.150 0.000 1.990 240 L HA -0.216 4.124 4.340 -0.000 0.000 0.213 240 L C 1.865 178.694 176.870 -0.068 0.000 1.072 240 L CA 1.601 56.082 54.840 -0.597 0.000 0.755 240 L CB -0.219 41.506 42.059 -0.557 0.000 0.889 240 L HN 0.173 nan 8.230 nan 0.000 0.432 241 I N -0.276 120.329 120.570 0.059 0.000 2.226 241 I HA -0.296 3.874 4.170 -0.000 0.000 0.245 241 I C 2.409 178.567 176.117 0.068 0.000 1.100 241 I CA 1.599 62.991 61.300 0.154 0.000 1.374 241 I CB -0.406 37.710 38.000 0.195 0.000 1.057 241 I HN 0.331 nan 8.210 nan 0.000 0.413 242 E N 0.733 120.981 120.200 0.080 0.000 2.110 242 E HA -0.230 4.120 4.350 -0.000 0.000 0.193 242 E C 1.690 178.281 176.600 -0.014 0.000 0.988 242 E CA 1.343 57.772 56.400 0.047 0.000 0.804 242 E CB -0.107 29.645 29.700 0.086 0.000 0.745 242 E HN 0.433 nan 8.360 nan 0.000 0.458 243 D N 0.007 120.410 120.400 0.006 0.000 2.097 243 D HA -0.154 4.486 4.640 -0.000 0.000 0.195 243 D C 1.683 177.842 176.300 -0.235 0.000 0.989 243 D CA 1.063 55.033 54.000 -0.050 0.000 0.827 243 D CB -0.351 40.485 40.800 0.060 0.000 0.966 243 D HN 0.199 nan 8.370 nan 0.000 0.456 244 Y N 1.303 121.337 120.300 -0.443 0.000 2.128 244 Y HA -0.175 4.375 4.550 -0.000 0.000 0.284 244 Y C 2.515 177.685 175.900 -1.216 0.000 1.154 244 Y CA 1.279 58.829 58.100 -0.917 0.000 1.149 244 Y CB -0.011 37.712 38.460 -1.227 0.000 0.976 244 Y HN -0.090 nan 8.280 nan 0.000 0.505 245 R N -0.097 120.097 120.500 -0.510 0.000 2.096 245 R HA -0.224 4.116 4.340 -0.000 0.000 0.240 245 R C 2.307 178.500 176.300 -0.179 0.000 1.139 245 R CA 1.772 57.735 56.100 -0.228 0.000 0.952 245 R CB -0.776 29.513 30.300 -0.018 0.000 0.854 245 R HN 0.355 nan 8.270 nan 0.000 0.436 246 R N 0.711 121.112 120.500 -0.166 0.000 2.096 246 R HA -0.070 4.270 4.340 -0.000 0.000 0.235 246 R C 2.230 178.440 176.300 -0.150 0.000 1.127 246 R CA 1.759 57.794 56.100 -0.109 0.000 0.968 246 R CB -0.021 30.235 30.300 -0.074 0.000 0.861 246 R HN 0.090 nan 8.270 nan 0.000 0.440 247 S N 0.251 115.775 115.700 -0.294 0.000 2.383 247 S HA -0.084 4.386 4.470 -0.000 0.000 0.227 247 S C 1.452 175.927 174.600 -0.208 0.000 1.026 247 S CA 1.078 59.103 58.200 -0.292 0.000 0.981 247 S CB -0.265 62.676 63.200 -0.432 0.000 0.818 247 S HN 0.247 nan 8.310 nan 0.000 0.472 248 F N 2.184 122.055 119.950 -0.132 0.000 2.120 248 F HA -0.114 4.413 4.527 -0.000 0.000 0.300 248 F C 2.611 178.357 175.800 -0.091 0.000 1.095 248 F CA 0.449 58.370 58.000 -0.131 0.000 1.249 248 F CB -1.395 37.527 39.000 -0.131 0.000 0.995 248 F HN 0.195 nan 8.300 nan 0.000 0.480 249 A N -0.559 122.316 122.820 0.091 0.000 1.930 249 A HA -0.151 4.169 4.320 -0.000 0.000 0.217 249 A C 2.279 179.873 177.584 0.016 0.000 1.175 249 A CA 2.178 54.242 52.037 0.044 0.000 0.627 249 A CB -1.298 17.718 19.000 0.027 0.000 0.815 249 A HN 0.371 nan 8.150 nan 0.000 0.443 250 T N -0.384 114.168 114.554 -0.004 0.000 2.737 250 T HA -0.103 4.247 4.350 -0.000 0.000 0.265 250 T C 1.911 176.598 174.700 -0.022 0.000 1.038 250 T CA 1.586 63.680 62.100 -0.010 0.000 1.144 250 T CB -0.394 68.466 68.868 -0.012 0.000 0.866 250 T HN 0.149 nan 8.240 nan 0.000 0.434 251 V N 1.635 121.544 119.914 -0.009 0.000 2.295 251 V HA -0.184 3.936 4.120 -0.000 0.000 0.246 251 V C 2.603 178.708 176.094 0.019 0.000 1.049 251 V CA 1.853 64.159 62.300 0.010 0.000 1.024 251 V CB -0.638 31.208 31.823 0.038 0.000 0.648 251 V HN 0.381 nan 8.190 nan 0.000 0.447 252 R N 0.514 121.028 120.500 0.023 0.000 2.117 252 R HA -0.188 4.152 4.340 -0.000 0.000 0.243 252 R C 1.878 178.181 176.300 0.006 0.000 1.143 252 R CA 1.907 58.019 56.100 0.019 0.000 0.968 252 R CB -0.319 29.992 30.300 0.018 0.000 0.863 252 R HN 0.505 nan 8.270 nan 0.000 0.444 253 A N 0.528 123.345 122.820 -0.006 0.000 2.275 253 A HA 0.239 4.559 4.320 -0.000 0.000 0.212 253 A C 0.616 178.178 177.584 -0.038 0.000 1.201 253 A CA -0.341 51.688 52.037 -0.013 0.000 0.843 253 A CB 0.032 19.029 19.000 -0.004 0.000 0.873 253 A HN 0.191 nan 8.150 nan 0.000 0.492 254 L N 1.546 122.725 121.223 -0.073 0.000 2.483 254 L HA 0.161 4.501 4.340 -0.000 0.000 0.275 254 L C -1.770 175.053 176.870 -0.078 0.000 1.220 254 L CA -1.383 53.371 54.840 -0.143 0.000 0.833 254 L CB 0.035 41.977 42.059 -0.194 0.000 1.102 254 L HN 0.177 nan 8.230 nan 0.000 0.490 255 P HA -0.009 nan 4.420 nan 0.000 0.271 255 P C -0.639 176.630 177.300 -0.051 0.000 1.233 255 P CA -0.153 62.926 63.100 -0.035 0.000 0.764 255 P CB 0.717 32.414 31.700 -0.005 0.000 0.825 256 c N 4.441 123.017 118.600 -0.040 0.000 3.319 256 c HA 0.131 4.701 4.570 -0.000 0.000 0.200 256 c C 1.226 175.301 174.090 -0.025 0.000 1.332 256 c CA -0.444 55.863 56.329 -0.037 0.000 1.170 256 c CB -0.873 41.627 42.510 -0.016 0.000 1.855 256 c HN 0.517 nan 8.230 nan 0.000 0.593 257 D N 0.758 121.136 120.400 -0.038 0.000 2.144 257 D HA 0.011 4.651 4.640 -0.000 0.000 0.200 257 D C 0.685 176.979 176.300 -0.010 0.000 0.978 257 D CA 1.533 55.517 54.000 -0.027 0.000 0.833 257 D CB 0.441 41.219 40.800 -0.036 0.000 0.961 257 D HN 0.426 nan 8.370 nan 0.000 0.470 258 V N 1.483 121.390 119.914 -0.011 0.000 2.525 258 V HA 0.249 4.369 4.120 -0.000 0.000 0.299 258 V C -0.606 175.522 176.094 0.057 0.000 1.034 258 V CA -1.019 61.313 62.300 0.054 0.000 0.863 258 V CB 2.443 34.316 31.823 0.084 0.000 0.999 258 V HN -0.080 nan 8.190 nan 0.000 0.423 259 L N 6.585 127.889 121.223 0.136 0.000 2.282 259 L HA 0.774 5.114 4.340 -0.000 0.000 0.288 259 L C -0.942 176.059 176.870 0.217 0.000 1.033 259 L CA 0.335 55.247 54.840 0.120 0.000 0.807 259 L CB 1.087 43.197 42.059 0.085 0.000 1.209 259 L HN 0.568 nan 8.230 nan 0.000 0.423 260 L N 3.922 125.202 121.223 0.095 0.000 2.341 260 L HA 0.836 5.176 4.340 -0.000 0.000 0.267 260 L C -0.143 176.795 176.870 0.113 0.000 1.009 260 L CA -0.358 54.482 54.840 0.000 0.000 0.819 260 L CB 2.470 44.449 42.059 -0.134 0.000 1.323 260 L HN 0.783 nan 8.230 nan 0.000 0.425 261 T N -2.611 111.970 114.554 0.044 0.000 2.896 261 T HA 0.475 4.825 4.350 -0.000 0.000 0.297 261 T C -2.487 172.272 174.700 0.098 0.000 1.108 261 T CA -1.895 60.189 62.100 -0.026 0.000 1.004 261 T CB 2.102 70.822 68.868 -0.247 0.000 1.159 261 T HN 0.208 nan 8.240 nan 0.000 0.499 262 P HA -0.068 nan 4.420 nan 0.000 0.215 262 P C 0.246 177.429 177.300 -0.196 0.000 1.153 262 P CA 1.082 64.117 63.100 -0.108 0.000 0.853 262 P CB -0.071 31.274 31.700 -0.591 0.000 0.788 263 H N -0.464 118.589 119.070 -0.028 0.000 2.761 263 H HA 0.125 4.681 4.556 -0.000 0.000 0.284 263 H C -1.365 173.890 175.328 -0.122 0.000 1.105 263 H CA -1.767 54.212 56.048 -0.114 0.000 1.352 263 H CB 0.752 30.455 29.762 -0.099 0.000 1.423 263 H HN 0.143 nan 8.280 nan 0.000 0.464 264 P HA -0.141 nan 4.420 nan 0.000 0.218 264 P C 1.658 178.911 177.300 -0.078 0.000 1.148 264 P CA 1.120 64.086 63.100 -0.222 0.000 0.822 264 P CB 0.072 31.342 31.700 -0.717 0.000 0.784 265 G N 0.743 109.517 108.800 -0.043 0.000 2.450 265 G HA2 -0.259 3.701 3.960 -0.000 0.000 0.220 265 G HA3 -0.259 3.701 3.960 -0.000 0.000 0.220 265 G C 1.823 176.747 174.900 0.039 0.000 1.130 265 G CA 1.011 46.118 45.100 0.012 0.000 0.760 265 G HN 0.374 nan 8.290 nan 0.000 0.557 266 A N 0.975 123.824 122.820 0.048 0.000 1.978 266 A HA 0.001 4.321 4.320 -0.000 0.000 0.220 266 A C 2.479 180.064 177.584 0.002 0.000 1.170 266 A CA 2.349 54.428 52.037 0.071 0.000 0.636 266 A CB -0.411 18.659 19.000 0.118 0.000 0.810 266 A HN 0.808 nan 8.150 nan 0.000 0.448 267 S N -1.990 113.673 115.700 -0.061 0.000 2.572 267 S HA 0.232 4.702 4.470 -0.000 0.000 0.228 267 S C 0.353 174.992 174.600 0.065 0.000 0.963 267 S CA 0.221 58.398 58.200 -0.038 0.000 0.939 267 S CB -0.269 62.913 63.200 -0.030 0.000 0.804 267 S HN 0.481 nan 8.310 nan 0.000 0.480 268 N N 0.087 118.813 118.700 0.042 0.000 2.747 268 N HA -0.131 4.609 4.740 -0.000 0.000 0.249 268 N C -1.122 174.359 175.510 -0.049 0.000 1.107 268 N CA 0.812 53.857 53.050 -0.008 0.000 0.707 268 N CB -2.095 36.363 38.487 -0.049 0.000 1.054 268 N HN 0.696 nan 8.380 nan 0.000 0.555 269 W N 0.488 121.699 121.300 -0.149 0.000 2.251 269 W HA 0.363 5.023 4.660 -0.000 0.000 0.329 269 W C 0.617 176.999 176.519 -0.229 0.000 1.234 269 W CA 0.027 57.256 57.345 -0.193 0.000 1.228 269 W CB 0.685 29.959 29.460 -0.310 0.000 1.135 269 W HN -0.004 nan 8.180 nan 0.000 0.576 270 D N 2.173 122.627 120.400 0.090 0.000 2.408 270 D HA 0.099 4.739 4.640 -0.000 0.000 0.261 270 D C 0.217 176.646 176.300 0.216 0.000 1.190 270 D CA -0.524 53.517 54.000 0.068 0.000 0.910 270 D CB 0.231 41.056 40.800 0.043 0.000 1.097 270 D HN 0.220 nan 8.370 nan 0.000 0.522 271 Y N 1.821 122.247 120.300 0.210 0.000 2.333 271 Y HA 0.001 4.551 4.550 -0.000 0.000 0.290 271 Y C 2.359 178.340 175.900 0.136 0.000 1.144 271 Y CA 0.995 59.209 58.100 0.189 0.000 1.228 271 Y CB -0.683 37.852 38.460 0.124 0.000 0.985 271 Y HN 0.530 nan 8.280 nan 0.000 0.542 272 A N -0.290 122.682 122.820 0.252 0.000 2.209 272 A HA 0.211 4.531 4.320 -0.000 0.000 0.212 272 A C 2.153 179.816 177.584 0.131 0.000 1.158 272 A CA 0.901 53.038 52.037 0.167 0.000 0.742 272 A CB -0.778 18.299 19.000 0.129 0.000 0.790 272 A HN 0.274 nan 8.150 nan 0.000 0.472 273 A N -0.931 121.970 122.820 0.135 0.000 2.276 273 A HA 0.448 4.768 4.320 -0.000 0.000 0.212 273 A C 1.782 179.419 177.584 0.088 0.000 1.230 273 A CA 1.105 53.197 52.037 0.092 0.000 0.844 273 A CB -1.303 17.736 19.000 0.065 0.000 0.860 273 A HN 1.635 nan 8.150 nan 0.000 0.486 274 G N 0.223 109.091 108.800 0.113 0.000 2.690 274 G HA2 -0.285 3.675 3.960 -0.000 0.000 0.334 274 G HA3 -0.285 3.675 3.960 -0.000 0.000 0.334 274 G C 1.559 176.509 174.900 0.083 0.000 1.250 274 G CA 1.472 46.631 45.100 0.098 0.000 0.994 274 G HN 1.516 nan 8.290 nan 0.000 0.549 275 A N -0.438 122.412 122.820 0.050 0.000 2.121 275 A HA 0.277 4.597 4.320 -0.000 0.000 0.218 275 A C 1.800 179.387 177.584 0.005 0.000 1.154 275 A CA 2.037 54.090 52.037 0.028 0.000 0.679 275 A CB -0.143 18.866 19.000 0.016 0.000 0.795 275 A HN 0.491 nan 8.150 nan 0.000 0.458 290 G N 0.089 108.500 108.800 -0.648 0.000 3.233 290 G HA2 0.443 4.403 3.960 -0.000 0.000 0.234 290 G HA3 0.443 4.403 3.960 -0.000 0.000 0.234 290 G C 1.200 175.596 174.900 -0.839 0.000 1.137 290 G CA 1.298 45.428 45.100 -1.616 0.000 0.763 290 G HN 1.058 nan 8.290 nan 0.000 0.549 291 A N 1.392 123.942 122.820 -0.451 0.000 1.933 291 A HA 0.010 4.330 4.320 -0.000 0.000 0.218 291 A C 2.042 179.468 177.584 -0.262 0.000 1.175 291 A CA 1.281 53.149 52.037 -0.282 0.000 0.628 291 A CB -0.139 18.759 19.000 -0.171 0.000 0.814 291 A HN 0.339 nan 8.150 nan 0.000 0.444 292 K N -0.084 120.149 120.400 -0.279 0.000 2.410 292 K HA 0.423 4.743 4.320 -0.000 0.000 0.200 292 K C 0.411 176.877 176.600 -0.223 0.000 1.023 292 K CA 0.174 56.342 56.287 -0.199 0.000 1.149 292 K CB 0.201 32.616 32.500 -0.142 0.000 0.859 292 K HN 0.403 nan 8.250 nan 0.000 0.514 293 A N 1.675 124.274 122.820 -0.368 0.000 2.540 293 A HA 0.072 4.392 4.320 -0.000 0.000 0.239 293 A C 0.299 177.808 177.584 -0.125 0.000 1.061 293 A CA -0.091 51.748 52.037 -0.330 0.000 0.758 293 A CB -0.014 18.657 19.000 -0.548 0.000 0.991 293 A HN 0.277 nan 8.150 nan 0.000 0.502 294 L N 1.881 123.082 121.223 -0.038 0.000 2.467 294 L HA 0.222 4.562 4.340 -0.000 0.000 0.270 294 L C 1.504 178.395 176.870 0.034 0.000 1.205 294 L CA -0.209 54.640 54.840 0.015 0.000 0.828 294 L CB 0.324 42.425 42.059 0.069 0.000 1.101 294 L HN 0.947 nan 8.230 nan 0.000 0.479 295 T N -2.578 111.999 114.554 0.038 0.000 2.813 295 T HA 0.046 4.396 4.350 -0.000 0.000 0.297 295 T C 1.235 175.993 174.700 0.097 0.000 1.036 295 T CA -0.876 61.253 62.100 0.048 0.000 1.044 295 T CB 0.874 69.759 68.868 0.029 0.000 0.993 295 T HN 0.669 nan 8.240 nan 0.000 0.535 296 c N 0.967 119.623 118.600 0.093 0.000 2.413 296 c HA -0.040 4.530 4.570 -0.000 0.000 0.277 296 c C 2.855 177.019 174.090 0.123 0.000 1.265 296 c CA 0.584 56.999 56.329 0.144 0.000 1.752 296 c CB -1.259 41.305 42.510 0.089 0.000 1.998 296 c HN 0.988 nan 8.230 nan 0.000 0.489 297 K N 1.260 121.699 120.400 0.065 0.000 2.032 297 K HA -0.149 4.171 4.320 -0.000 0.000 0.209 297 K C 2.262 178.882 176.600 0.033 0.000 1.048 297 K CA 1.786 58.094 56.287 0.035 0.000 0.927 297 K CB -0.333 32.177 32.500 0.017 0.000 0.712 297 K HN 0.505 nan 8.250 nan 0.000 0.441 298 A N 0.543 123.396 122.820 0.055 0.000 1.929 298 A HA -0.174 4.146 4.320 -0.000 0.000 0.216 298 A C 2.060 179.698 177.584 0.091 0.000 1.176 298 A CA 1.115 53.182 52.037 0.050 0.000 0.628 298 A CB -0.681 18.347 19.000 0.046 0.000 0.816 298 A HN 0.413 nan 8.150 nan 0.000 0.444 299 Y N 0.984 121.286 120.300 0.004 0.000 2.128 299 Y HA -0.146 4.404 4.550 -0.000 0.000 0.284 299 Y C 2.617 178.521 175.900 0.006 0.000 1.154 299 Y CA 1.247 59.356 58.100 0.016 0.000 1.149 299 Y CB -0.860 37.622 38.460 0.038 0.000 0.976 299 Y HN 0.292 nan 8.280 nan 0.000 0.505 300 A N -0.170 122.549 122.820 -0.169 0.000 1.902 300 A HA -0.237 4.083 4.320 -0.000 0.000 0.217 300 A C 2.020 179.436 177.584 -0.279 0.000 1.181 300 A CA 2.097 53.992 52.037 -0.238 0.000 0.623 300 A CB -1.222 17.740 19.000 -0.063 0.000 0.818 300 A HN 0.608 nan 8.150 nan 0.000 0.443 301 D N -0.509 119.789 120.400 -0.171 0.000 2.097 301 D HA -0.032 4.608 4.640 -0.000 0.000 0.195 301 D C 2.084 178.263 176.300 -0.200 0.000 0.989 301 D CA 1.653 55.546 54.000 -0.179 0.000 0.827 301 D CB -0.191 40.554 40.800 -0.092 0.000 0.966 301 D HN 0.347 nan 8.370 nan 0.000 0.456 302 A N 0.443 123.185 122.820 -0.130 0.000 1.908 302 A HA -0.033 4.287 4.320 -0.000 0.000 0.218 302 A C 2.353 179.847 177.584 -0.149 0.000 1.181 302 A CA 2.267 54.248 52.037 -0.093 0.000 0.627 302 A CB -1.116 17.882 19.000 -0.004 0.000 0.818 302 A HN 0.339 nan 8.150 nan 0.000 0.445 303 A N -0.451 122.223 122.820 -0.243 0.000 1.902 303 A HA -0.166 4.154 4.320 -0.000 0.000 0.217 303 A C 2.029 179.351 177.584 -0.436 0.000 1.181 303 A CA 1.853 53.745 52.037 -0.242 0.000 0.623 303 A CB -0.531 18.309 19.000 -0.267 0.000 0.818 303 A HN 0.682 nan 8.150 nan 0.000 0.443 304 E N -0.716 118.932 120.200 -0.920 0.000 2.051 304 E HA -0.233 4.117 4.350 -0.000 0.000 0.192 304 E C 2.142 178.530 176.600 -0.353 0.000 0.991 304 E CA 1.266 56.995 56.400 -1.118 0.000 0.799 304 E CB -0.123 28.883 29.700 -1.157 0.000 0.748 304 E HN 0.530 nan 8.360 nan 0.000 0.449 305 Q N 0.799 120.454 119.800 -0.242 0.000 2.096 305 Q HA -0.193 4.147 4.340 -0.000 0.000 0.204 305 Q C 2.090 178.055 176.000 -0.058 0.000 0.982 305 Q CA 1.484 57.221 55.803 -0.111 0.000 0.850 305 Q CB -0.255 28.429 28.738 -0.090 0.000 0.901 305 Q HN 0.352 nan 8.270 nan 0.000 0.422 306 K N -0.223 120.147 120.400 -0.049 0.000 2.032 306 K HA -0.142 4.178 4.320 -0.000 0.000 0.209 306 K C 2.072 178.683 176.600 0.018 0.000 1.048 306 K CA 1.101 57.382 56.287 -0.009 0.000 0.927 306 K CB -0.431 32.077 32.500 0.013 0.000 0.712 306 K HN 0.110 nan 8.250 nan 0.000 0.441 307 F N 3.000 122.891 119.950 -0.099 0.000 2.126 307 F HA -0.227 4.300 4.527 -0.000 0.000 0.299 307 F C 1.755 177.513 175.800 -0.070 0.000 1.096 307 F CA 1.666 59.625 58.000 -0.068 0.000 1.255 307 F CB -0.091 38.948 39.000 0.064 0.000 0.997 307 F HN 0.022 nan 8.300 nan 0.000 0.479 308 D N -0.108 120.361 120.400 0.115 0.000 2.144 308 D HA -0.127 4.513 4.640 -0.000 0.000 0.199 308 D C 2.450 178.708 176.300 -0.070 0.000 0.984 308 D CA 1.410 55.425 54.000 0.025 0.000 0.834 308 D CB -1.010 39.813 40.800 0.039 0.000 0.955 308 D HN 0.448 nan 8.370 nan 0.000 0.465 309 G N 0.400 109.157 108.800 -0.071 0.000 2.402 309 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.216 309 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.216 309 G C 1.487 176.314 174.900 -0.122 0.000 1.162 309 G CA 0.534 45.587 45.100 -0.079 0.000 0.777 309 G HN 0.275 nan 8.290 nan 0.000 0.539 310 Q N -0.391 119.302 119.800 -0.178 0.000 2.084 310 Q HA 0.002 4.342 4.340 -0.000 0.000 0.202 310 Q C 2.613 178.446 176.000 -0.279 0.000 0.978 310 Q CA 0.846 56.507 55.803 -0.236 0.000 0.844 310 Q CB -0.188 28.366 28.738 -0.307 0.000 0.898 310 Q HN 0.492 nan 8.270 nan 0.000 0.426 311 L N -0.103 120.905 121.223 -0.359 0.000 2.042 311 L HA -0.217 4.123 4.340 -0.000 0.000 0.210 311 L C 2.496 179.270 176.870 -0.159 0.000 1.076 311 L CA 1.211 55.877 54.840 -0.290 0.000 0.749 311 L CB -0.507 41.395 42.059 -0.262 0.000 0.893 311 L HN 0.286 nan 8.230 nan 0.000 0.432 312 A N -0.219 122.527 122.820 -0.123 0.000 1.902 312 A HA -0.221 4.099 4.320 -0.000 0.000 0.217 312 A C 2.277 179.816 177.584 -0.075 0.000 1.181 312 A CA 1.655 53.645 52.037 -0.079 0.000 0.623 312 A CB -0.328 18.636 19.000 -0.060 0.000 0.818 312 A HN 0.316 nan 8.150 nan 0.000 0.443 313 K N -0.563 119.785 120.400 -0.088 0.000 2.148 313 K HA -0.149 4.171 4.320 -0.000 0.000 0.204 313 K C 2.067 178.622 176.600 -0.075 0.000 1.050 313 K CA 1.395 57.638 56.287 -0.074 0.000 0.942 313 K CB -0.067 32.388 32.500 -0.075 0.000 0.724 313 K HN 0.717 nan 8.250 nan 0.000 0.446 314 E N 0.260 120.402 120.200 -0.097 0.000 2.072 314 E HA -0.137 4.213 4.350 -0.000 0.000 0.191 314 E C 1.477 178.038 176.600 -0.065 0.000 0.985 314 E CA 1.308 57.656 56.400 -0.087 0.000 0.801 314 E CB 0.186 29.816 29.700 -0.117 0.000 0.750 314 E HN 0.146 nan 8.360 nan 0.000 0.452 315 T N 0.475 114.990 114.554 -0.065 0.000 2.777 315 T HA -0.086 4.264 4.350 -0.000 0.000 0.266 315 T C 1.810 176.487 174.700 -0.038 0.000 1.040 315 T CA 1.185 63.257 62.100 -0.047 0.000 1.141 315 T CB -0.227 68.615 68.868 -0.043 0.000 0.868 315 T HN 0.310 nan 8.240 nan 0.000 0.444 316 A N 1.075 123.871 122.820 -0.040 0.000 2.067 316 A HA 0.347 4.667 4.320 -0.000 0.000 0.219 316 A C 1.462 179.029 177.584 -0.029 0.000 1.158 316 A CA 1.095 53.112 52.037 -0.032 0.000 0.661 316 A CB -0.723 18.258 19.000 -0.032 0.000 0.801 316 A HN 0.509 nan 8.150 nan 0.000 0.452 317 G N 0.000 108.780 108.800 -0.034 0.000 5.446 317 G HA2 0.000 3.960 3.960 -0.000 0.000 0.244 317 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 317 G CA 0.000 45.083 45.100 -0.029 0.000 0.502 317 G HN 0.000 nan 8.290 nan 0.000 0.925