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 1egj_1_L DATA FIRST_RESID 1 DATA SEQUENCE NIVLTQSPAS LAVSLGQRAT IScRANSYGD SFMHWYQQKP GQPPKLLIYL DATA SEQUENCE ASNLASGVPA RFSGSGSRTD FTLTIDPVET DDAATYYcQQ NNEDPWTFGG DATA SEQUENCE GTKLEIKRGD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDANVAWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 N HA 0.000 nan 4.740 nan 0.000 0.220 1 N C 0.000 175.521 175.510 0.019 0.000 1.280 1 N CA 0.000 53.051 53.050 0.001 0.000 0.885 1 N CB 0.000 38.484 38.487 -0.005 0.000 1.341 2 I N 1.334 121.922 120.570 0.030 0.000 2.581 2 I HA 0.085 4.255 4.170 0.000 0.000 0.285 2 I C -0.022 176.114 176.117 0.031 0.000 1.129 2 I CA -0.194 61.129 61.300 0.037 0.000 1.397 2 I CB 0.292 38.321 38.000 0.048 0.000 1.399 2 I HN 0.159 nan 8.210 nan 0.000 0.537 3 V N 8.360 128.294 119.914 0.033 0.000 2.318 3 V HA 0.261 4.381 4.120 0.000 0.000 0.271 3 V C 0.393 176.510 176.094 0.037 0.000 1.030 3 V CA -0.498 61.823 62.300 0.036 0.000 0.844 3 V CB 0.863 32.709 31.823 0.038 0.000 1.015 3 V HN 0.481 nan 8.190 nan 0.000 0.460 4 L N 4.502 125.742 121.223 0.028 0.000 2.439 4 L HA 0.451 4.791 4.340 0.000 0.000 0.269 4 L C 0.443 177.344 176.870 0.051 0.000 1.179 4 L CA 0.299 55.151 54.840 0.019 0.000 0.828 4 L CB 0.657 42.701 42.059 -0.025 0.000 1.106 4 L HN 0.525 nan 8.230 nan 0.000 0.467 5 T N 2.078 116.667 114.554 0.059 0.000 2.965 5 T HA 0.277 4.627 4.350 0.000 0.000 0.306 5 T C -0.611 174.147 174.700 0.097 0.000 0.991 5 T CA -0.699 61.447 62.100 0.078 0.000 1.001 5 T CB 1.163 70.075 68.868 0.073 0.000 0.984 5 T HN 0.466 nan 8.240 nan 0.000 0.446 6 Q N 1.761 121.627 119.800 0.111 0.000 2.274 6 Q HA 0.598 4.938 4.340 0.000 0.000 0.256 6 Q C -0.275 175.802 176.000 0.129 0.000 0.927 6 Q CA -0.551 55.339 55.803 0.145 0.000 0.939 6 Q CB 1.585 30.423 28.738 0.166 0.000 1.201 6 Q HN 0.560 nan 8.270 nan 0.000 0.426 7 S N 3.616 119.400 115.700 0.141 0.000 2.532 7 S HA 0.645 5.115 4.470 0.000 0.000 0.299 7 S C -2.574 172.091 174.600 0.108 0.000 1.105 7 S CA -1.572 56.693 58.200 0.108 0.000 1.018 7 S CB 1.303 64.558 63.200 0.093 0.000 1.021 7 S HN 0.378 nan 8.310 nan 0.000 0.483 8 P HA 0.389 nan 4.420 nan 0.000 0.283 8 P C 0.390 177.734 177.300 0.074 0.000 1.278 8 P CA -0.548 62.595 63.100 0.071 0.000 0.834 8 P CB 1.345 33.079 31.700 0.056 0.000 1.150 9 A N 1.248 124.105 122.820 0.062 0.000 2.024 9 A HA 0.003 4.323 4.320 0.000 0.000 0.220 9 A C 1.004 178.619 177.584 0.052 0.000 1.164 9 A CA 1.833 53.904 52.037 0.056 0.000 0.643 9 A CB -0.944 18.084 19.000 0.046 0.000 0.806 9 A HN 0.763 nan 8.150 nan 0.000 0.451 10 S N -1.736 113.997 115.700 0.055 0.000 2.543 10 S HA 0.613 5.083 4.470 0.000 0.000 0.274 10 S C -1.237 173.401 174.600 0.062 0.000 1.149 10 S CA -0.451 57.785 58.200 0.061 0.000 0.866 10 S CB 1.169 64.400 63.200 0.051 0.000 1.111 10 S HN 1.277 nan 8.310 nan 0.000 0.457 11 L N -1.059 120.208 121.223 0.073 0.000 2.545 11 L HA 1.008 5.348 4.340 0.000 0.000 0.258 11 L C -0.604 176.315 176.870 0.082 0.000 0.942 11 L CA -1.125 53.755 54.840 0.066 0.000 0.855 11 L CB 1.310 43.400 42.059 0.051 0.000 1.374 11 L HN 1.092 nan 8.230 nan 0.000 0.411 12 A N 2.350 125.220 122.820 0.082 0.000 2.322 12 A HA 0.797 5.117 4.320 0.000 0.000 0.327 12 A C -0.499 177.134 177.584 0.082 0.000 1.394 12 A CA -0.550 51.551 52.037 0.108 0.000 0.921 12 A CB 0.416 19.497 19.000 0.134 0.000 1.153 12 A HN 0.629 nan 8.150 nan 0.000 0.523 13 V N 1.950 121.903 119.914 0.064 0.000 2.532 13 V HA 0.424 4.544 4.120 0.000 0.000 0.295 13 V C 0.904 177.011 176.094 0.022 0.000 1.041 13 V CA -0.495 61.824 62.300 0.031 0.000 0.926 13 V CB 1.822 33.648 31.823 0.004 0.000 0.992 13 V HN 0.847 nan 8.190 nan 0.000 0.457 14 S N 3.651 119.356 115.700 0.007 0.000 2.565 14 S HA 0.468 4.938 4.470 0.000 0.000 0.276 14 S C -0.060 174.519 174.600 -0.035 0.000 1.326 14 S CA -0.578 57.615 58.200 -0.012 0.000 1.045 14 S CB 0.157 63.352 63.200 -0.008 0.000 0.918 14 S HN 0.505 nan 8.310 nan 0.000 0.505 15 L N 3.988 125.180 121.223 -0.052 0.000 2.593 15 L HA 0.117 4.457 4.340 0.000 0.000 0.287 15 L C 1.776 178.613 176.870 -0.056 0.000 1.243 15 L CA 1.085 55.889 54.840 -0.060 0.000 0.890 15 L CB -0.190 41.827 42.059 -0.071 0.000 1.134 15 L HN 1.098 nan 8.230 nan 0.000 0.502 16 G N 0.940 109.702 108.800 -0.063 0.000 2.245 16 G HA2 -0.246 3.714 3.960 0.000 0.000 0.264 16 G HA3 -0.246 3.714 3.960 0.000 0.000 0.264 16 G C 0.591 175.454 174.900 -0.061 0.000 0.985 16 G CA 0.074 45.136 45.100 -0.062 0.000 0.625 16 G HN 0.539 nan 8.290 nan 0.000 0.536 17 Q N -0.244 119.523 119.800 -0.056 0.000 2.286 17 Q HA 0.593 4.933 4.340 0.000 0.000 0.169 17 Q C 0.824 176.784 176.000 -0.067 0.000 1.082 17 Q CA -0.260 55.513 55.803 -0.051 0.000 1.101 17 Q CB 0.279 28.995 28.738 -0.036 0.000 1.877 17 Q HN 0.563 nan 8.270 nan 0.000 0.561 18 R N -0.882 119.581 120.500 -0.061 0.000 2.670 18 R HA 0.700 5.040 4.340 0.000 0.000 0.289 18 R C -1.686 174.570 176.300 -0.074 0.000 0.965 18 R CA -0.363 55.691 56.100 -0.077 0.000 0.899 18 R CB 1.514 31.773 30.300 -0.068 0.000 1.173 18 R HN 0.575 nan 8.270 nan 0.000 0.456 19 A N 2.052 124.812 122.820 -0.100 0.000 2.353 19 A HA 0.459 4.779 4.320 0.000 0.000 0.299 19 A C -0.934 176.575 177.584 -0.125 0.000 1.089 19 A CA -0.641 51.337 52.037 -0.098 0.000 0.736 19 A CB 1.567 20.504 19.000 -0.106 0.000 1.195 19 A HN 0.735 nan 8.150 nan 0.000 0.447 20 T N 0.285 114.783 114.554 -0.094 0.000 2.848 20 T HA 0.758 5.108 4.350 0.000 0.000 0.285 20 T C -0.611 174.047 174.700 -0.070 0.000 0.995 20 T CA -0.415 61.624 62.100 -0.102 0.000 0.970 20 T CB 0.569 69.398 68.868 -0.064 0.000 0.976 20 T HN 0.427 nan 8.240 nan 0.000 0.441 21 I N 2.398 122.908 120.570 -0.101 0.000 2.474 21 I HA 0.493 4.663 4.170 0.000 0.000 0.294 21 I C 0.120 176.316 176.117 0.132 0.000 1.005 21 I CA -0.821 60.482 61.300 0.004 0.000 1.113 21 I CB 2.343 40.330 38.000 -0.022 0.000 1.289 21 I HN 0.631 nan 8.210 nan 0.000 0.436 22 S N 3.804 119.633 115.700 0.214 0.000 2.549 22 S HA 0.506 4.976 4.470 0.000 0.000 0.297 22 S C -1.046 173.764 174.600 0.351 0.000 1.115 22 S CA -0.558 57.814 58.200 0.287 0.000 1.059 22 S CB 1.802 65.106 63.200 0.174 0.000 1.046 22 S HN 0.727 nan 8.310 nan 0.000 0.506 23 c N 3.854 122.682 118.600 0.380 0.000 2.432 23 c HA 0.663 5.233 4.570 0.000 0.000 0.334 23 c C -0.844 173.382 174.090 0.227 0.000 1.155 23 c CA -0.644 55.817 56.329 0.220 0.000 1.335 23 c CB -0.306 42.191 42.510 -0.021 0.000 1.964 23 c HN 0.982 nan 8.230 nan 0.000 0.444 24 R N 3.851 124.448 120.500 0.161 0.000 2.387 24 R HA 0.731 5.071 4.340 0.000 0.000 0.314 24 R C -0.271 176.099 176.300 0.116 0.000 0.958 24 R CA -0.031 56.164 56.100 0.158 0.000 0.846 24 R CB 1.742 32.112 30.300 0.117 0.000 1.147 24 R HN 0.851 nan 8.270 nan 0.000 0.447 25 A N 1.914 124.814 122.820 0.134 0.000 2.301 25 A HA 0.168 4.488 4.320 0.000 0.000 0.312 25 A C 0.816 178.446 177.584 0.077 0.000 1.182 25 A CA -0.619 51.472 52.037 0.091 0.000 0.826 25 A CB 0.643 19.702 19.000 0.099 0.000 1.134 25 A HN 0.854 nan 8.150 nan 0.000 0.501 26 N N 0.826 119.561 118.700 0.058 0.000 2.242 26 N HA -0.171 4.569 4.740 0.000 0.000 0.191 26 N C 0.321 175.862 175.510 0.052 0.000 1.005 26 N CA 1.919 54.998 53.050 0.049 0.000 0.877 26 N CB -0.228 38.283 38.487 0.040 0.000 0.983 26 N HN 1.334 nan 8.380 nan 0.000 0.439 27 S N -3.743 112.106 115.700 0.248 0.000 2.754 27 S HA 0.051 4.521 4.470 0.000 0.000 0.277 27 S C -0.708 174.137 174.600 0.408 0.000 0.859 27 S CA -0.046 58.299 58.200 0.243 0.000 1.014 27 S CB -0.929 62.457 63.200 0.310 0.000 1.276 27 S HN 0.195 nan 8.310 nan 0.000 0.466 28 Y N 0.684 121.095 120.300 0.186 0.000 3.721 28 Y HA -0.157 4.393 4.550 0.000 0.000 0.218 28 Y C 1.953 177.927 175.900 0.122 0.000 1.188 28 Y CA 1.976 60.180 58.100 0.173 0.000 1.607 28 Y CB -1.680 36.932 38.460 0.253 0.000 1.496 28 Y HN 2.412 nan 8.280 nan 0.000 0.626 29 G N -1.627 107.249 108.800 0.126 0.000 2.363 29 G HA2 -0.305 3.655 3.960 0.000 0.000 0.238 29 G HA3 -0.305 3.655 3.960 0.000 0.000 0.238 29 G C 0.129 175.027 174.900 -0.003 0.000 1.062 29 G CA 0.346 45.481 45.100 0.058 0.000 0.629 29 G HN 0.448 nan 8.290 nan 0.000 0.514 30 D N 0.287 120.648 120.400 -0.065 0.000 2.326 30 D HA 0.636 5.276 4.640 0.000 0.000 0.248 30 D C -0.400 175.648 176.300 -0.420 0.000 1.001 30 D CA -0.068 53.758 54.000 -0.290 0.000 0.961 30 D CB 1.559 42.076 40.800 -0.472 0.000 1.183 30 D HN 0.079 nan 8.370 nan 0.000 0.502 31 S N 0.543 116.024 115.700 -0.364 0.000 2.422 31 S HA 0.278 4.748 4.470 0.000 0.000 0.308 31 S C -0.084 174.253 174.600 -0.438 0.000 1.097 31 S CA -0.570 57.519 58.200 -0.184 0.000 1.099 31 S CB 0.064 63.339 63.200 0.125 0.000 0.976 31 S HN 0.216 nan 8.310 nan 0.000 0.471 32 F N 3.096 122.998 119.950 -0.081 0.000 2.669 32 F HA 0.316 4.843 4.527 0.000 0.000 0.353 32 F C 0.478 175.940 175.800 -0.564 0.000 1.192 32 F CA -0.110 57.730 58.000 -0.266 0.000 1.317 32 F CB -0.087 38.846 39.000 -0.112 0.000 1.652 32 F HN 0.213 nan 8.300 nan 0.000 0.608 33 M N 1.144 120.324 119.600 -0.700 0.000 2.190 33 M HA 0.335 4.816 4.480 0.000 0.000 0.312 33 M C -0.915 174.868 176.300 -0.862 0.000 0.990 33 M CA -0.454 54.331 55.300 -0.858 0.000 0.927 33 M CB 1.262 33.094 32.600 -1.281 0.000 1.571 33 M HN 0.342 nan 8.290 nan 0.000 0.427 34 H N 1.012 119.897 119.070 -0.307 0.000 2.679 34 H HA 0.553 5.109 4.556 0.000 0.000 0.367 34 H C -1.385 173.746 175.328 -0.328 0.000 1.162 34 H CA -0.428 55.484 56.048 -0.226 0.000 1.181 34 H CB 1.599 31.259 29.762 -0.169 0.000 1.693 34 H HN 0.592 nan 8.280 nan 0.000 0.538 35 W N 0.977 122.185 121.300 -0.154 0.000 2.576 35 W HA 0.556 5.216 4.660 0.000 0.000 0.360 35 W C -1.035 175.273 176.519 -0.351 0.000 1.109 35 W CA -0.391 56.908 57.345 -0.076 0.000 1.237 35 W CB 1.046 30.504 29.460 -0.004 0.000 1.369 35 W HN 0.445 nan 8.180 nan 0.000 0.609 36 Y N 0.366 120.979 120.300 0.521 0.000 2.544 36 Y HA 0.283 4.833 4.550 0.000 0.000 0.342 36 Y C -0.452 175.637 175.900 0.314 0.000 1.062 36 Y CA -1.373 56.941 58.100 0.356 0.000 1.023 36 Y CB 2.232 40.891 38.460 0.331 0.000 1.308 36 Y HN 0.250 nan 8.280 nan 0.000 0.457 37 Q N 2.967 122.937 119.800 0.284 0.000 2.325 37 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 37 Q C -1.598 174.400 176.000 -0.004 0.000 1.020 37 Q CA -0.795 54.985 55.803 -0.038 0.000 0.785 37 Q CB 2.039 30.735 28.738 -0.070 0.000 1.259 37 Q HN 0.823 nan 8.270 nan 0.000 0.452 38 Q N 4.206 123.964 119.800 -0.071 0.000 2.309 38 Q HA 0.371 4.711 4.340 0.000 0.000 0.270 38 Q C -1.412 174.554 176.000 -0.057 0.000 1.023 38 Q CA -0.576 55.227 55.803 0.001 0.000 0.758 38 Q CB 1.393 30.195 28.738 0.106 0.000 1.247 38 Q HN 0.479 nan 8.270 nan 0.000 0.455 39 K N 4.264 124.642 120.400 -0.037 0.000 2.118 39 K HA 0.440 4.760 4.320 0.000 0.000 0.267 39 K C -2.518 174.077 176.600 -0.009 0.000 0.991 39 K CA -1.976 54.292 56.287 -0.031 0.000 0.916 39 K CB 0.980 33.470 32.500 -0.017 0.000 1.041 39 K HN 0.445 nan 8.250 nan 0.000 0.455 40 P HA -0.163 nan 4.420 nan 0.000 0.263 40 P C 0.693 177.996 177.300 0.004 0.000 1.168 40 P CA 1.270 64.376 63.100 0.010 0.000 0.759 40 P CB 0.288 32.000 31.700 0.019 0.000 0.782 41 G N 1.100 109.902 108.800 0.004 0.000 2.196 41 G HA2 -0.244 3.716 3.960 0.000 0.000 0.268 41 G HA3 -0.244 3.716 3.960 0.000 0.000 0.268 41 G C 0.057 174.953 174.900 -0.007 0.000 0.975 41 G CA -0.015 45.084 45.100 -0.002 0.000 0.648 41 G HN 0.555 nan 8.290 nan 0.000 0.538 42 Q N 0.620 120.415 119.800 -0.008 0.000 2.333 42 Q HA 0.451 4.791 4.340 0.000 0.000 0.267 42 Q C -2.190 173.800 176.000 -0.017 0.000 1.012 42 Q CA -1.898 53.899 55.803 -0.010 0.000 0.824 42 Q CB 2.583 31.318 28.738 -0.004 0.000 1.290 42 Q HN 0.311 nan 8.270 nan 0.000 0.449 43 P HA 0.162 nan 4.420 nan 0.000 0.271 43 P C -2.496 174.789 177.300 -0.024 0.000 1.233 43 P CA -1.115 61.960 63.100 -0.042 0.000 0.789 43 P CB -0.265 31.413 31.700 -0.037 0.000 0.951 44 P HA 0.226 nan 4.420 nan 0.000 0.272 44 P C -0.274 177.083 177.300 0.095 0.000 1.230 44 P CA 0.190 63.301 63.100 0.020 0.000 0.788 44 P CB 0.460 32.106 31.700 -0.091 0.000 0.949 45 K N 1.936 122.442 120.400 0.178 0.000 2.371 45 K HA 0.400 4.721 4.320 0.000 0.000 0.251 45 K C -1.156 175.601 176.600 0.262 0.000 0.934 45 K CA -0.994 55.393 56.287 0.167 0.000 0.798 45 K CB 1.145 33.694 32.500 0.082 0.000 1.204 45 K HN 0.238 nan 8.250 nan 0.000 0.427 46 L N 5.016 126.357 121.223 0.198 0.000 2.433 46 L HA 0.068 4.408 4.340 0.000 0.000 0.275 46 L C 0.321 177.176 176.870 -0.025 0.000 1.128 46 L CA 0.246 55.112 54.840 0.043 0.000 0.875 46 L CB 0.413 42.498 42.059 0.042 0.000 1.171 46 L HN 0.845 nan 8.230 nan 0.000 0.463 47 L N 5.961 127.123 121.223 -0.101 0.000 2.194 47 L HA 0.371 4.711 4.340 0.000 0.000 0.197 47 L C 0.388 177.228 176.870 -0.050 0.000 1.106 47 L CA 1.111 55.890 54.840 -0.101 0.000 0.785 47 L CB 0.131 42.122 42.059 -0.113 0.000 0.960 47 L HN 0.512 nan 8.230 nan 0.000 0.465 48 I N -0.312 120.261 120.570 0.005 0.000 2.436 48 I HA 0.233 4.403 4.170 0.000 0.000 0.289 48 I C -1.324 174.870 176.117 0.127 0.000 1.010 48 I CA -0.993 60.329 61.300 0.037 0.000 1.098 48 I CB 1.594 39.642 38.000 0.081 0.000 1.266 48 I HN 0.107 nan 8.210 nan 0.000 0.434 49 Y N 4.240 124.586 120.300 0.078 0.000 2.487 49 Y HA 0.719 5.269 4.550 0.000 0.000 0.337 49 Y C 0.323 176.326 175.900 0.173 0.000 1.076 49 Y CA -1.731 56.484 58.100 0.192 0.000 1.115 49 Y CB 0.977 39.487 38.460 0.084 0.000 1.235 49 Y HN 0.485 nan 8.280 nan 0.000 0.468 50 L N 2.382 123.854 121.223 0.415 0.000 3.677 50 L HA -0.381 3.959 4.340 0.000 0.000 0.464 50 L C 1.168 178.019 176.870 -0.031 0.000 1.278 50 L CA 0.727 55.609 54.840 0.070 0.000 0.806 50 L CB -1.692 40.475 42.059 0.180 0.000 1.610 50 L HN 1.353 nan 8.230 nan 0.000 0.867 51 A N -1.580 121.229 122.820 -0.018 0.000 1.691 51 A HA -0.415 3.905 4.320 0.000 0.000 0.227 51 A C 1.554 179.209 177.584 0.119 0.000 0.423 51 A CA 2.580 54.691 52.037 0.124 0.000 1.102 51 A CB -1.694 17.414 19.000 0.179 0.000 1.455 51 A HN 1.352 nan 8.150 nan 0.000 0.714 52 S N -0.500 115.201 115.700 0.002 0.000 2.578 52 S HA 0.244 4.714 4.470 0.000 0.000 0.228 52 S C 0.209 174.726 174.600 -0.137 0.000 1.022 52 S CA 0.191 58.370 58.200 -0.035 0.000 0.967 52 S CB -0.051 63.130 63.200 -0.031 0.000 0.914 52 S HN 0.702 nan 8.310 nan 0.000 0.515 53 N N 2.726 121.248 118.700 -0.296 0.000 2.458 53 N HA 0.281 5.021 4.740 0.000 0.000 0.270 53 N C -0.740 174.472 175.510 -0.496 0.000 1.102 53 N CA -0.015 52.706 53.050 -0.548 0.000 0.967 53 N CB 1.086 38.873 38.487 -1.166 0.000 1.078 53 N HN 0.331 nan 8.380 nan 0.000 0.471 54 L N 1.758 122.822 121.223 -0.265 0.000 2.349 54 L HA 0.276 4.616 4.340 0.000 0.000 0.275 54 L C 0.974 177.826 176.870 -0.030 0.000 1.115 54 L CA -0.630 54.145 54.840 -0.109 0.000 0.820 54 L CB 0.742 42.786 42.059 -0.026 0.000 1.135 54 L HN 0.466 nan 8.230 nan 0.000 0.445 55 A N 2.718 125.579 122.820 0.069 0.000 2.425 55 A HA 0.145 4.465 4.320 0.000 0.000 0.249 55 A C 0.615 178.270 177.584 0.119 0.000 1.084 55 A CA -0.185 51.966 52.037 0.190 0.000 0.781 55 A CB 0.516 19.608 19.000 0.153 0.000 1.019 55 A HN 0.725 nan 8.150 nan 0.000 0.490 56 S N 1.390 117.169 115.700 0.133 0.000 3.106 56 S HA 0.308 4.778 4.470 0.000 0.000 0.363 56 S C 1.458 176.096 174.600 0.063 0.000 1.191 56 S CA 1.483 59.733 58.200 0.084 0.000 1.191 56 S CB -0.903 62.337 63.200 0.067 0.000 0.884 56 S HN 2.431 nan 8.310 nan 0.000 0.526 57 G N 3.041 111.876 108.800 0.059 0.000 2.231 57 G HA2 -0.214 3.746 3.960 0.000 0.000 0.206 57 G HA3 -0.214 3.746 3.960 0.000 0.000 0.206 57 G C 0.069 175.011 174.900 0.070 0.000 0.996 57 G CA -0.181 44.953 45.100 0.056 0.000 0.645 57 G HN 0.968 nan 8.290 nan 0.000 0.498 58 V N 2.594 122.552 119.914 0.073 0.000 2.715 58 V HA 0.422 4.542 4.120 0.000 0.000 0.299 58 V C -1.070 175.127 176.094 0.172 0.000 1.054 58 V CA -0.905 61.461 62.300 0.110 0.000 1.077 58 V CB 0.986 32.841 31.823 0.054 0.000 0.972 58 V HN 0.189 nan 8.190 nan 0.000 0.484 59 P HA 0.184 nan 4.420 nan 0.000 0.272 59 P C 0.304 177.680 177.300 0.127 0.000 1.223 59 P CA -0.223 62.986 63.100 0.180 0.000 0.784 59 P CB 0.602 32.397 31.700 0.158 0.000 0.923 60 A N 2.583 125.423 122.820 0.033 0.000 2.248 60 A HA -0.116 4.204 4.320 0.000 0.000 0.210 60 A C 1.629 179.178 177.584 -0.057 0.000 1.174 60 A CA 0.860 52.897 52.037 -0.000 0.000 0.750 60 A CB -0.742 18.250 19.000 -0.014 0.000 0.780 60 A HN 0.488 nan 8.150 nan 0.000 0.478 61 R N -1.619 118.797 120.500 -0.139 0.000 2.210 61 R HA 0.160 4.500 4.340 0.000 0.000 0.203 61 R C -0.530 175.560 176.300 -0.350 0.000 1.010 61 R CA 0.163 56.084 56.100 -0.298 0.000 1.008 61 R CB 0.016 30.032 30.300 -0.474 0.000 0.923 61 R HN 0.505 nan 8.270 nan 0.000 0.469 62 F N 0.690 120.592 119.950 -0.080 0.000 2.404 62 F HA 0.259 4.786 4.527 0.000 0.000 0.345 62 F C 0.517 176.246 175.800 -0.119 0.000 1.110 62 F CA -0.247 57.684 58.000 -0.114 0.000 1.130 62 F CB 1.635 40.584 39.000 -0.085 0.000 1.129 62 F HN -0.185 nan 8.300 nan 0.000 0.500 63 S N 1.803 117.528 115.700 0.042 0.000 2.541 63 S HA 0.814 5.284 4.470 0.000 0.000 0.271 63 S C -0.689 173.853 174.600 -0.098 0.000 1.133 63 S CA -0.599 57.582 58.200 -0.032 0.000 0.876 63 S CB 1.655 64.826 63.200 -0.048 0.000 1.105 63 S HN 0.902 nan 8.310 nan 0.000 0.470 64 G N 1.404 110.162 108.800 -0.070 0.000 2.591 64 G HA2 0.685 4.645 3.960 0.000 0.000 0.306 64 G HA3 0.685 4.645 3.960 0.000 0.000 0.306 64 G C -1.052 173.874 174.900 0.044 0.000 1.334 64 G CA -0.427 44.646 45.100 -0.046 0.000 0.981 64 G HN 1.224 nan 8.290 nan 0.000 0.491 65 S N -0.104 115.654 115.700 0.098 0.000 2.537 65 S HA 0.947 5.417 4.470 0.000 0.000 0.270 65 S C -0.316 174.333 174.600 0.082 0.000 1.142 65 S CA -0.094 58.151 58.200 0.075 0.000 0.870 65 S CB 1.899 65.102 63.200 0.004 0.000 1.112 65 S HN 2.453 nan 8.310 nan 0.000 0.466 66 G N 0.326 109.091 108.800 -0.057 0.000 2.347 66 G HA2 0.483 4.443 3.960 0.000 0.000 0.303 66 G HA3 0.483 4.443 3.960 0.000 0.000 0.303 66 G C -0.421 174.121 174.900 -0.596 0.000 1.481 66 G CA 0.168 45.031 45.100 -0.396 0.000 0.914 66 G HN 1.168 nan 8.290 nan 0.000 0.638 67 S N -1.147 114.091 115.700 -0.771 0.000 3.420 67 S HA 0.323 4.793 4.470 0.000 0.000 0.173 67 S C 2.029 176.414 174.600 -0.358 0.000 0.800 67 S CA 0.679 58.608 58.200 -0.452 0.000 0.963 67 S CB 0.186 63.254 63.200 -0.221 0.000 1.236 67 S HN 0.506 nan 8.310 nan 0.000 0.827 68 R N 0.884 121.259 120.500 -0.208 0.000 2.055 68 R HA 0.087 4.427 4.340 0.000 0.000 0.228 68 R C 2.158 178.504 176.300 0.077 0.000 1.143 68 R CA 2.414 58.496 56.100 -0.029 0.000 0.945 68 R CB -0.559 29.729 30.300 -0.020 0.000 0.841 68 R HN 0.675 nan 8.270 nan 0.000 0.429 69 T N -4.571 109.979 114.554 -0.006 0.000 2.993 69 T HA 0.258 4.608 4.350 0.000 0.000 0.260 69 T C -0.441 174.352 174.700 0.155 0.000 0.939 69 T CA -0.438 61.749 62.100 0.146 0.000 0.886 69 T CB 0.460 69.380 68.868 0.087 0.000 1.209 69 T HN -0.134 nan 8.240 nan 0.000 0.518 70 D N 0.859 121.185 120.400 -0.124 0.000 2.408 70 D HA 0.648 5.288 4.640 0.000 0.000 0.243 70 D C -1.469 174.657 176.300 -0.290 0.000 1.075 70 D CA -0.265 53.708 54.000 -0.045 0.000 0.832 70 D CB 1.156 41.933 40.800 -0.039 0.000 1.162 70 D HN 0.203 nan 8.370 nan 0.000 0.515 71 F N 0.521 120.541 119.950 0.117 0.000 2.563 71 F HA 0.589 5.116 4.527 0.000 0.000 0.316 71 F C 0.291 176.286 175.800 0.325 0.000 1.076 71 F CA -0.768 57.359 58.000 0.212 0.000 0.921 71 F CB 2.330 41.474 39.000 0.240 0.000 1.209 71 F HN -0.040 nan 8.300 nan 0.000 0.462 72 T N 3.553 118.365 114.554 0.429 0.000 2.881 72 T HA 0.434 4.784 4.350 0.000 0.000 0.291 72 T C -1.364 173.316 174.700 -0.033 0.000 0.990 72 T CA -0.402 61.827 62.100 0.215 0.000 0.976 72 T CB 1.310 70.225 68.868 0.078 0.000 0.970 72 T HN 0.447 nan 8.240 nan 0.000 0.438 73 L N 4.907 125.867 121.223 -0.439 0.000 2.265 73 L HA 0.657 4.997 4.340 0.000 0.000 0.288 73 L C 0.193 176.787 176.870 -0.461 0.000 1.058 73 L CA 0.122 54.443 54.840 -0.865 0.000 0.809 73 L CB 0.677 41.599 42.059 -1.896 0.000 1.179 73 L HN 0.756 nan 8.230 nan 0.000 0.429 74 T N 3.544 117.916 114.554 -0.303 0.000 2.807 74 T HA 0.687 5.037 4.350 0.000 0.000 0.279 74 T C -0.210 174.379 174.700 -0.186 0.000 0.993 74 T CA -0.530 61.446 62.100 -0.206 0.000 0.970 74 T CB 0.975 69.760 68.868 -0.139 0.000 0.950 74 T HN 0.451 nan 8.240 nan 0.000 0.441 75 I N 2.712 123.154 120.570 -0.214 0.000 2.382 75 I HA 0.544 4.714 4.170 0.000 0.000 0.286 75 I C -0.856 175.111 176.117 -0.250 0.000 1.002 75 I CA -0.538 60.584 61.300 -0.297 0.000 1.135 75 I CB 1.582 39.380 38.000 -0.336 0.000 1.288 75 I HN 0.648 nan 8.210 nan 0.000 0.448 76 D N 8.506 128.753 120.400 -0.255 0.000 2.738 76 D HA 0.337 4.977 4.640 0.000 0.000 0.218 76 D C -2.782 173.411 176.300 -0.179 0.000 1.345 76 D CA -1.067 52.824 54.000 -0.182 0.000 0.943 76 D CB 2.805 43.526 40.800 -0.131 0.000 1.514 76 D HN 0.155 nan 8.370 nan 0.000 0.585 77 P HA 0.277 nan 4.420 nan 0.000 0.281 77 P C -0.269 176.924 177.300 -0.178 0.000 1.249 77 P CA -0.567 62.447 63.100 -0.143 0.000 0.810 77 P CB 1.261 32.897 31.700 -0.106 0.000 1.008 78 V N 3.140 122.967 119.914 -0.145 0.000 2.655 78 V HA 0.058 4.178 4.120 0.000 0.000 0.300 78 V C 0.946 176.974 176.094 -0.109 0.000 1.044 78 V CA 0.576 62.794 62.300 -0.137 0.000 1.095 78 V CB 0.066 31.837 31.823 -0.088 0.000 0.952 78 V HN 0.585 nan 8.190 nan 0.000 0.485 79 E N 2.047 122.185 120.200 -0.102 0.000 2.316 79 E HA 0.357 4.707 4.350 0.000 0.000 0.258 79 E C 0.991 177.575 176.600 -0.026 0.000 0.952 79 E CA 0.057 56.417 56.400 -0.066 0.000 0.818 79 E CB 1.628 31.286 29.700 -0.069 0.000 1.260 79 E HN 0.757 nan 8.360 nan 0.000 0.416 80 T N -2.637 111.902 114.554 -0.026 0.000 2.812 80 T HA -0.155 4.195 4.350 0.000 0.000 0.264 80 T C 1.330 176.037 174.700 0.012 0.000 1.042 80 T CA 1.450 63.538 62.100 -0.021 0.000 1.140 80 T CB -0.158 68.685 68.868 -0.042 0.000 0.870 80 T HN 0.340 nan 8.240 nan 0.000 0.445 81 D N 2.001 122.417 120.400 0.026 0.000 2.265 81 D HA -0.123 4.517 4.640 0.000 0.000 0.208 81 D C 1.311 177.682 176.300 0.119 0.000 0.977 81 D CA 0.944 54.979 54.000 0.059 0.000 0.871 81 D CB -0.458 40.385 40.800 0.071 0.000 0.925 81 D HN 0.388 nan 8.370 nan 0.000 0.485 82 D N -0.021 120.466 120.400 0.145 0.000 2.363 82 D HA 0.022 4.662 4.640 0.000 0.000 0.220 82 D C 0.419 176.876 176.300 0.261 0.000 0.994 82 D CA 0.315 54.480 54.000 0.274 0.000 0.890 82 D CB -0.404 40.520 40.800 0.207 0.000 0.906 82 D HN 0.226 nan 8.370 nan 0.000 0.530 83 A N 0.725 123.626 122.820 0.136 0.000 2.500 83 A HA 0.479 4.799 4.320 0.000 0.000 0.285 83 A C 0.459 178.087 177.584 0.074 0.000 1.183 83 A CA 0.378 52.478 52.037 0.105 0.000 0.851 83 A CB -0.331 18.688 19.000 0.032 0.000 1.091 83 A HN 0.209 nan 8.150 nan 0.000 0.521 84 A N 2.239 125.102 122.820 0.072 0.000 2.483 84 A HA 0.815 5.135 4.320 0.000 0.000 0.306 84 A C -0.243 177.242 177.584 -0.164 0.000 1.137 84 A CA -0.424 51.554 52.037 -0.098 0.000 0.626 84 A CB 0.393 19.238 19.000 -0.259 0.000 1.352 84 A HN 0.673 nan 8.150 nan 0.000 0.508 85 T N 0.744 115.125 114.554 -0.289 0.000 2.824 85 T HA 0.645 4.995 4.350 0.000 0.000 0.280 85 T C -1.474 172.909 174.700 -0.528 0.000 0.995 85 T CA 0.279 62.216 62.100 -0.272 0.000 1.009 85 T CB 0.410 69.171 68.868 -0.178 0.000 0.955 85 T HN 0.344 nan 8.240 nan 0.000 0.452 86 Y N 1.430 121.637 120.300 -0.154 0.000 2.409 86 Y HA 0.608 5.158 4.550 0.000 0.000 0.339 86 Y C -0.582 175.258 175.900 -0.100 0.000 1.033 86 Y CA -0.916 57.187 58.100 0.005 0.000 1.094 86 Y CB 1.359 39.898 38.460 0.131 0.000 1.210 86 Y HN 0.577 nan 8.280 nan 0.000 0.456 87 Y N 0.805 121.419 120.300 0.524 0.000 2.512 87 Y HA 0.605 5.155 4.550 0.000 0.000 0.348 87 Y C -0.408 175.720 175.900 0.379 0.000 0.990 87 Y CA -1.468 56.888 58.100 0.428 0.000 1.033 87 Y CB 1.721 40.387 38.460 0.343 0.000 1.259 87 Y HN 0.715 nan 8.280 nan 0.000 0.461 88 c N 1.400 120.111 118.600 0.185 0.000 2.455 88 c HA 0.789 5.359 4.570 0.000 0.000 0.320 88 c C -0.878 173.152 174.090 -0.100 0.000 1.226 88 c CA -0.770 55.320 56.329 -0.397 0.000 1.569 88 c CB 1.271 43.102 42.510 -1.131 0.000 2.200 88 c HN 0.845 nan 8.230 nan 0.000 0.491 89 Q N 2.545 122.249 119.800 -0.161 0.000 2.304 89 Q HA 0.471 4.811 4.340 0.000 0.000 0.270 89 Q C -1.168 174.659 176.000 -0.287 0.000 1.035 89 Q CA -0.013 55.610 55.803 -0.300 0.000 0.781 89 Q CB 2.224 30.623 28.738 -0.565 0.000 1.261 89 Q HN 0.987 nan 8.270 nan 0.000 0.444 90 Q N 2.249 121.889 119.800 -0.268 0.000 2.235 90 Q HA 0.369 4.709 4.340 0.000 0.000 0.250 90 Q C -0.820 175.128 176.000 -0.086 0.000 0.909 90 Q CA -0.051 55.642 55.803 -0.184 0.000 0.910 90 Q CB 1.185 29.853 28.738 -0.116 0.000 1.223 90 Q HN 0.671 nan 8.270 nan 0.000 0.432 91 N N 1.075 119.743 118.700 -0.053 0.000 2.387 91 N HA 0.102 4.842 4.740 0.000 0.000 0.259 91 N C -0.227 175.208 175.510 -0.124 0.000 1.369 91 N CA 0.008 52.930 53.050 -0.213 0.000 0.867 91 N CB 0.228 38.544 38.487 -0.285 0.000 1.341 91 N HN 0.707 nan 8.380 nan 0.000 0.495 92 N N 0.699 119.458 118.700 0.099 0.000 2.148 92 N HA -0.033 4.707 4.740 0.000 0.000 0.186 92 N C -0.299 175.304 175.510 0.156 0.000 1.031 92 N CA 1.101 54.217 53.050 0.109 0.000 0.848 92 N CB 0.262 38.869 38.487 0.200 0.000 1.005 92 N HN 0.472 nan 8.380 nan 0.000 0.427 93 E N 0.238 120.581 120.200 0.239 0.000 2.260 93 E HA 0.120 4.470 4.350 0.000 0.000 0.266 93 E C -1.557 175.111 176.600 0.114 0.000 0.887 93 E CA -0.728 55.776 56.400 0.173 0.000 0.777 93 E CB 0.918 30.670 29.700 0.088 0.000 1.205 93 E HN 0.360 nan 8.360 nan 0.000 0.414 94 D N 3.730 124.023 120.400 -0.179 0.000 2.390 94 D HA 0.108 4.748 4.640 0.000 0.000 0.236 94 D C -2.143 173.970 176.300 -0.311 0.000 1.189 94 D CA -0.831 52.759 54.000 -0.684 0.000 0.887 94 D CB 0.469 40.537 40.800 -1.221 0.000 1.198 94 D HN 0.121 nan 8.370 nan 0.000 0.444 95 P HA 0.100 nan 4.420 nan 0.000 0.276 95 P C -0.569 176.647 177.300 -0.139 0.000 1.230 95 P CA -0.473 62.404 63.100 -0.372 0.000 0.776 95 P CB 0.268 31.850 31.700 -0.196 0.000 0.888 96 W N 1.922 123.178 121.300 -0.075 0.000 2.209 96 W HA 0.274 4.934 4.660 0.000 0.000 0.344 96 W C 0.756 177.184 176.519 -0.152 0.000 1.285 96 W CA -0.363 56.903 57.345 -0.132 0.000 1.267 96 W CB 0.133 29.505 29.460 -0.147 0.000 1.167 96 W HN 0.325 nan 8.180 nan 0.000 0.574 97 T N -0.777 113.781 114.554 0.007 0.000 2.868 97 T HA 0.673 5.023 4.350 0.000 0.000 0.306 97 T C -1.160 173.369 174.700 -0.285 0.000 1.224 97 T CA -1.092 60.973 62.100 -0.058 0.000 1.012 97 T CB 1.488 70.373 68.868 0.029 0.000 1.221 97 T HN 0.179 nan 8.240 nan 0.000 0.499 98 F N 0.085 120.047 119.950 0.019 0.000 2.556 98 F HA 0.766 5.293 4.527 0.000 0.000 0.327 98 F C 1.245 177.081 175.800 0.061 0.000 1.059 98 F CA -0.578 57.431 58.000 0.016 0.000 0.953 98 F CB 1.611 40.574 39.000 -0.062 0.000 1.227 98 F HN 1.038 nan 8.300 nan 0.000 0.478 99 G N -0.111 108.879 108.800 0.318 0.000 2.553 99 G HA2 0.379 4.339 3.960 0.000 0.000 0.278 99 G HA3 0.379 4.339 3.960 0.000 0.000 0.278 99 G C 0.967 176.055 174.900 0.313 0.000 1.349 99 G CA -0.210 45.032 45.100 0.238 0.000 1.037 99 G HN 0.916 nan 8.290 nan 0.000 0.508 100 G N -1.729 107.203 108.800 0.220 0.000 2.712 100 G HA2 0.477 4.437 3.960 0.000 0.000 0.212 100 G HA3 0.477 4.437 3.960 0.000 0.000 0.212 100 G C 0.943 175.964 174.900 0.202 0.000 1.142 100 G CA 0.969 46.191 45.100 0.203 0.000 0.789 100 G HN 1.973 nan 8.290 nan 0.000 0.535 101 G N -1.820 107.045 108.800 0.109 0.000 2.663 101 G HA2 0.206 4.166 3.960 0.000 0.000 0.686 101 G HA3 0.206 4.166 3.960 0.000 0.000 0.686 101 G C -0.638 174.194 174.900 -0.113 0.000 1.246 101 G CA -0.359 44.553 45.100 -0.313 0.000 0.795 101 G HN 0.691 nan 8.290 nan 0.000 0.627 102 T N 1.195 115.675 114.554 -0.124 0.000 3.050 102 T HA 0.504 4.854 4.350 0.000 0.000 0.310 102 T C -0.108 174.629 174.700 0.062 0.000 0.978 102 T CA -0.587 61.537 62.100 0.040 0.000 1.013 102 T CB 1.510 70.465 68.868 0.145 0.000 1.000 102 T HN 0.757 nan 8.240 nan 0.000 0.447 103 K N 4.917 125.348 120.400 0.051 0.000 2.263 103 K HA 0.606 4.926 4.320 0.000 0.000 0.272 103 K C -0.214 176.461 176.600 0.125 0.000 1.033 103 K CA -0.830 55.502 56.287 0.074 0.000 0.884 103 K CB 0.516 33.042 32.500 0.043 0.000 1.107 103 K HN 0.644 nan 8.250 nan 0.000 0.460 104 L N 2.194 123.528 121.223 0.184 0.000 2.322 104 L HA 0.565 4.905 4.340 0.000 0.000 0.279 104 L C -0.852 176.115 176.870 0.162 0.000 1.036 104 L CA -0.591 54.348 54.840 0.165 0.000 0.807 104 L CB 1.449 43.610 42.059 0.171 0.000 1.226 104 L HN 0.715 nan 8.230 nan 0.000 0.433 105 E N 3.989 124.284 120.200 0.158 0.000 2.185 105 E HA 0.408 4.758 4.350 0.000 0.000 0.261 105 E C -0.805 175.898 176.600 0.170 0.000 0.879 105 E CA -1.003 55.513 56.400 0.194 0.000 0.756 105 E CB 1.666 31.538 29.700 0.287 0.000 1.152 105 E HN 0.539 nan 8.360 nan 0.000 0.416 106 I N 2.520 123.157 120.570 0.111 0.000 2.775 106 I HA 0.000 4.170 4.170 0.000 0.000 0.290 106 I C 0.542 176.678 176.117 0.031 0.000 1.203 106 I CA 0.402 61.726 61.300 0.040 0.000 1.433 106 I CB -0.379 37.609 38.000 -0.021 0.000 1.354 106 I HN 0.721 nan 8.210 nan 0.000 0.579 107 K N 6.101 126.496 120.400 -0.009 0.000 2.123 107 K HA 0.691 5.011 4.320 0.000 0.000 0.259 107 K C -0.449 176.012 176.600 -0.232 0.000 0.960 107 K CA -0.613 55.650 56.287 -0.041 0.000 0.872 107 K CB 1.595 34.142 32.500 0.078 0.000 1.079 107 K HN 0.792 nan 8.250 nan 0.000 0.440 108 R N 0.742 120.978 120.500 -0.439 0.000 2.826 108 R HA 0.409 4.749 4.340 0.000 0.000 0.269 108 R C -0.581 175.587 176.300 -0.220 0.000 1.031 108 R CA -0.746 55.157 56.100 -0.329 0.000 0.900 108 R CB -0.365 29.705 30.300 -0.382 0.000 1.318 108 R HN 0.576 nan 8.270 nan 0.000 0.447 109 G N 0.307 109.042 108.800 -0.108 0.000 2.647 109 G HA2 0.182 4.143 3.960 0.000 0.000 0.234 109 G HA3 0.182 4.143 3.960 0.000 0.000 0.234 109 G C -0.734 174.208 174.900 0.070 0.000 1.252 109 G CA -0.219 44.877 45.100 -0.007 0.000 0.846 109 G HN 0.574 nan 8.290 nan 0.000 0.589 110 D N -0.170 120.314 120.400 0.140 0.000 2.357 110 D HA 0.467 5.107 4.640 0.000 0.000 0.242 110 D C 0.271 176.700 176.300 0.215 0.000 1.153 110 D CA 0.572 54.711 54.000 0.231 0.000 0.918 110 D CB 1.543 42.418 40.800 0.124 0.000 1.181 110 D HN 0.569 nan 8.370 nan 0.000 0.435 111 A N 0.288 123.304 122.820 0.327 0.000 2.427 111 A HA 0.623 4.943 4.320 0.000 0.000 0.298 111 A C -0.578 177.249 177.584 0.405 0.000 1.036 111 A CA -0.735 51.480 52.037 0.297 0.000 0.701 111 A CB 1.567 20.730 19.000 0.273 0.000 1.250 111 A HN 0.581 nan 8.150 nan 0.000 0.412 112 A N 3.044 126.038 122.820 0.289 0.000 2.340 112 A HA 0.738 5.058 4.320 0.000 0.000 0.268 112 A C -2.580 175.155 177.584 0.251 0.000 1.100 112 A CA -1.340 50.880 52.037 0.304 0.000 0.803 112 A CB -0.351 18.753 19.000 0.173 0.000 1.043 112 A HN 0.523 nan 8.150 nan 0.000 0.488 113 P HA 0.263 nan 4.420 nan 0.000 0.275 113 P C -0.528 176.817 177.300 0.075 0.000 1.227 113 P CA 0.170 63.313 63.100 0.073 0.000 0.781 113 P CB 0.783 32.345 31.700 -0.231 0.000 0.906 114 T N 2.336 116.955 114.554 0.108 0.000 2.929 114 T HA 0.269 4.619 4.350 0.000 0.000 0.331 114 T C 0.103 174.853 174.700 0.083 0.000 1.120 114 T CA -0.392 61.760 62.100 0.087 0.000 0.973 114 T CB -0.099 68.828 68.868 0.099 0.000 1.036 114 T HN 0.018 nan 8.240 nan 0.000 0.502 115 V N 3.486 123.423 119.914 0.038 0.000 2.614 115 V HA 0.428 4.548 4.120 0.000 0.000 0.291 115 V C 0.438 176.564 176.094 0.053 0.000 1.049 115 V CA -0.218 62.097 62.300 0.025 0.000 1.038 115 V CB 1.208 33.002 31.823 -0.047 0.000 0.980 115 V HN 0.865 nan 8.190 nan 0.000 0.481 116 S N 4.320 120.084 115.700 0.107 0.000 2.541 116 S HA 0.739 5.210 4.470 0.000 0.000 0.280 116 S C -0.859 173.771 174.600 0.049 0.000 1.112 116 S CA -0.443 57.817 58.200 0.100 0.000 0.925 116 S CB 2.012 65.423 63.200 0.351 0.000 1.067 116 S HN 0.554 nan 8.310 nan 0.000 0.479 117 I N 2.259 122.742 120.570 -0.145 0.000 2.509 117 I HA 0.680 4.850 4.170 0.000 0.000 0.293 117 I C -1.986 173.938 176.117 -0.322 0.000 1.020 117 I CA -0.782 60.481 61.300 -0.061 0.000 1.088 117 I CB 0.952 38.990 38.000 0.063 0.000 1.267 117 I HN 0.544 nan 8.210 nan 0.000 0.430 118 F N 8.173 128.083 119.950 -0.066 0.000 2.536 118 F HA 0.587 5.114 4.527 0.000 0.000 0.322 118 F C -2.278 173.358 175.800 -0.274 0.000 1.144 118 F CA -1.817 56.079 58.000 -0.174 0.000 0.924 118 F CB 1.680 40.581 39.000 -0.166 0.000 1.181 118 F HN 0.270 nan 8.300 nan 0.000 0.438 119 P HA 0.301 nan 4.420 nan 0.000 0.278 119 P C -2.777 174.350 177.300 -0.289 0.000 1.258 119 P CA -1.904 60.815 63.100 -0.635 0.000 0.811 119 P CB 0.600 31.610 31.700 -1.150 0.000 1.063 120 P HA 0.020 nan 4.420 nan 0.000 0.265 120 P C 0.281 177.467 177.300 -0.189 0.000 1.193 120 P CA 0.481 63.386 63.100 -0.325 0.000 0.765 120 P CB 0.122 31.444 31.700 -0.630 0.000 0.823 121 S N 0.866 116.490 115.700 -0.128 0.000 2.617 121 S HA 0.129 4.599 4.470 0.000 0.000 0.269 121 S C 1.467 176.037 174.600 -0.050 0.000 1.292 121 S CA 0.092 58.250 58.200 -0.069 0.000 1.010 121 S CB 0.682 63.852 63.200 -0.049 0.000 0.944 121 S HN 0.468 nan 8.310 nan 0.000 0.536 122 S N 0.653 116.340 115.700 -0.022 0.000 2.440 122 S HA -0.169 4.301 4.470 0.000 0.000 0.238 122 S C 1.258 175.851 174.600 -0.012 0.000 1.010 122 S CA 1.220 59.416 58.200 -0.005 0.000 0.972 122 S CB -0.665 62.538 63.200 0.005 0.000 0.774 122 S HN 0.791 nan 8.310 nan 0.000 0.501 123 E N 1.474 121.662 120.200 -0.021 0.000 2.028 123 E HA -0.090 4.260 4.350 0.000 0.000 0.190 123 E C 2.307 178.890 176.600 -0.029 0.000 0.984 123 E CA 1.265 57.652 56.400 -0.021 0.000 0.800 123 E CB -0.410 29.277 29.700 -0.021 0.000 0.758 123 E HN 0.729 nan 8.360 nan 0.000 0.448 124 Q N 0.565 120.337 119.800 -0.046 0.000 2.061 124 Q HA -0.213 4.127 4.340 0.000 0.000 0.204 124 Q C 2.167 178.136 176.000 -0.052 0.000 0.984 124 Q CA 1.394 57.163 55.803 -0.058 0.000 0.846 124 Q CB -0.196 28.488 28.738 -0.090 0.000 0.902 124 Q HN 0.278 nan 8.270 nan 0.000 0.421 125 L N 0.592 121.784 121.223 -0.053 0.000 2.021 125 L HA -0.225 4.115 4.340 0.000 0.000 0.215 125 L C 2.618 179.486 176.870 -0.004 0.000 1.074 125 L CA 1.894 56.718 54.840 -0.026 0.000 0.760 125 L CB -1.184 40.876 42.059 0.001 0.000 0.889 125 L HN 0.475 nan 8.230 nan 0.000 0.433 126 T N -3.521 111.031 114.554 -0.003 0.000 3.093 126 T HA -0.104 4.247 4.350 0.000 0.000 0.270 126 T C 1.002 175.701 174.700 -0.001 0.000 1.170 126 T CA 0.931 63.032 62.100 0.002 0.000 1.072 126 T CB -0.493 68.376 68.868 0.001 0.000 0.863 126 T HN 0.454 nan 8.240 nan 0.000 0.562 127 S N -0.861 114.835 115.700 -0.006 0.000 2.794 127 S HA 0.565 5.035 4.470 0.000 0.000 0.244 127 S C 1.158 175.753 174.600 -0.008 0.000 1.045 127 S CA -0.183 58.013 58.200 -0.007 0.000 1.114 127 S CB -0.055 63.138 63.200 -0.012 0.000 1.085 127 S HN 1.064 nan 8.310 nan 0.000 0.488 128 G N 0.192 108.992 108.800 -0.000 0.000 2.258 128 G HA2 -0.066 3.894 3.960 0.000 0.000 0.274 128 G HA3 -0.066 3.894 3.960 0.000 0.000 0.274 128 G C 0.406 175.300 174.900 -0.010 0.000 1.021 128 G CA -0.025 45.077 45.100 0.004 0.000 0.798 128 G HN 1.384 nan 8.290 nan 0.000 0.507 129 G N -1.245 107.538 108.800 -0.030 0.000 2.513 129 G HA2 0.855 4.815 3.960 0.000 0.000 0.317 129 G HA3 0.855 4.815 3.960 0.000 0.000 0.317 129 G C -0.411 174.422 174.900 -0.111 0.000 1.277 129 G CA 0.059 45.123 45.100 -0.059 0.000 0.955 129 G HN 1.611 nan 8.290 nan 0.000 0.484 130 A N 1.472 124.199 122.820 -0.155 0.000 2.569 130 A HA 0.738 5.058 4.320 0.000 0.000 0.282 130 A C -0.432 176.964 177.584 -0.312 0.000 1.165 130 A CA -0.459 51.384 52.037 -0.322 0.000 0.747 130 A CB 1.404 20.178 19.000 -0.376 0.000 1.215 130 A HN 0.732 nan 8.150 nan 0.000 0.431 131 S N 1.073 116.592 115.700 -0.301 0.000 2.519 131 S HA 0.612 5.082 4.470 0.000 0.000 0.309 131 S C -0.555 173.906 174.600 -0.231 0.000 1.100 131 S CA -0.328 57.729 58.200 -0.239 0.000 1.059 131 S CB 1.306 64.407 63.200 -0.166 0.000 1.008 131 S HN 0.649 nan 8.310 nan 0.000 0.478 132 V N 5.039 124.835 119.914 -0.197 0.000 2.427 132 V HA 0.545 4.665 4.120 0.000 0.000 0.286 132 V C -0.286 175.851 176.094 0.072 0.000 1.034 132 V CA -0.495 61.785 62.300 -0.034 0.000 0.893 132 V CB 1.692 33.571 31.823 0.094 0.000 0.982 132 V HN 0.658 nan 8.190 nan 0.000 0.452 133 V N 3.901 123.876 119.914 0.101 0.000 2.555 133 V HA 0.484 4.604 4.120 0.000 0.000 0.302 133 V C -0.349 175.770 176.094 0.043 0.000 1.038 133 V CA -0.522 61.777 62.300 -0.002 0.000 0.887 133 V CB 1.854 33.476 31.823 -0.334 0.000 0.991 133 V HN 0.971 nan 8.190 nan 0.000 0.434 134 c N 5.968 124.555 118.600 -0.022 0.000 2.381 134 c HA 0.705 5.275 4.570 0.000 0.000 0.328 134 c C -0.811 173.211 174.090 -0.112 0.000 1.190 134 c CA -0.681 55.598 56.329 -0.083 0.000 1.369 134 c CB -0.220 42.151 42.510 -0.232 0.000 2.029 134 c HN 0.665 nan 8.230 nan 0.000 0.448 135 F N 5.689 125.719 119.950 0.133 0.000 2.404 135 F HA 0.682 5.209 4.527 0.000 0.000 0.339 135 F C 0.044 175.862 175.800 0.029 0.000 1.105 135 F CA -0.955 57.093 58.000 0.080 0.000 1.087 135 F CB 1.260 40.334 39.000 0.124 0.000 1.143 135 F HN 0.239 nan 8.300 nan 0.000 0.491 136 L N 4.785 126.150 121.223 0.237 0.000 2.401 136 L HA 0.394 4.734 4.340 0.000 0.000 0.263 136 L C -0.633 176.412 176.870 0.291 0.000 1.004 136 L CA -0.617 54.285 54.840 0.103 0.000 0.881 136 L CB 0.477 42.439 42.059 -0.163 0.000 1.219 136 L HN 0.437 nan 8.230 nan 0.000 0.441 137 N N 1.766 120.619 118.700 0.255 0.000 2.430 137 N HA 0.383 5.123 4.740 0.000 0.000 0.298 137 N C -0.260 175.400 175.510 0.251 0.000 1.130 137 N CA -0.807 52.380 53.050 0.228 0.000 0.894 137 N CB 1.142 39.679 38.487 0.083 0.000 1.209 137 N HN 0.368 nan 8.380 nan 0.000 0.503 138 N N -0.304 118.458 118.700 0.103 0.000 2.642 138 N HA -0.215 4.525 4.740 0.000 0.000 0.269 138 N C -1.359 174.247 175.510 0.160 0.000 1.073 138 N CA 0.646 53.721 53.050 0.042 0.000 0.748 138 N CB -1.519 36.999 38.487 0.052 0.000 0.894 138 N HN 0.448 nan 8.380 nan 0.000 0.548 139 F N -1.813 118.209 119.950 0.120 0.000 2.598 139 F HA 0.863 5.390 4.527 0.000 0.000 0.327 139 F C -0.395 175.599 175.800 0.322 0.000 1.057 139 F CA -1.507 56.585 58.000 0.153 0.000 0.957 139 F CB 1.395 40.350 39.000 -0.075 0.000 1.278 139 F HN 0.030 nan 8.300 nan 0.000 0.484 140 Y N 1.258 121.852 120.300 0.491 0.000 2.480 140 Y HA 0.518 5.068 4.550 0.000 0.000 0.329 140 Y C -3.010 173.202 175.900 0.519 0.000 1.127 140 Y CA -2.360 56.005 58.100 0.442 0.000 1.037 140 Y CB 2.344 40.955 38.460 0.252 0.000 1.320 140 Y HN 0.414 nan 8.280 nan 0.000 0.446 141 P HA 0.079 nan 4.420 nan 0.000 0.278 141 P C -0.628 176.616 177.300 -0.093 0.000 1.270 141 P CA 0.222 62.991 63.100 -0.551 0.000 0.800 141 P CB 0.491 32.058 31.700 -0.222 0.000 1.142 142 K N -0.567 119.647 120.400 -0.311 0.000 2.520 142 K HA 0.162 4.482 4.320 0.000 0.000 0.205 142 K C -0.891 175.772 176.600 0.105 0.000 1.035 142 K CA 0.217 56.359 56.287 -0.243 0.000 1.188 142 K CB -0.626 31.177 32.500 -1.162 0.000 0.894 142 K HN 0.232 nan 8.250 nan 0.000 0.497 143 D N 2.061 122.548 120.400 0.146 0.000 2.505 143 D HA 0.248 4.888 4.640 0.000 0.000 0.242 143 D C -0.963 175.429 176.300 0.153 0.000 1.136 143 D CA -0.307 53.788 54.000 0.158 0.000 0.954 143 D CB 1.379 42.237 40.800 0.097 0.000 1.002 143 D HN 0.336 nan 8.370 nan 0.000 0.512 144 A N 2.379 125.244 122.820 0.075 0.000 2.303 144 A HA 0.594 4.914 4.320 0.000 0.000 0.320 144 A C -0.443 177.104 177.584 -0.062 0.000 1.192 144 A CA -0.849 51.050 52.037 -0.232 0.000 0.821 144 A CB 0.808 19.266 19.000 -0.903 0.000 1.188 144 A HN 0.366 nan 8.150 nan 0.000 0.492 145 N N 1.253 119.920 118.700 -0.055 0.000 2.372 145 N HA 0.584 5.324 4.740 0.000 0.000 0.291 145 N C -0.474 175.003 175.510 -0.056 0.000 1.024 145 N CA -0.294 52.758 53.050 0.003 0.000 0.873 145 N CB 1.751 40.261 38.487 0.038 0.000 1.206 145 N HN 0.697 nan 8.380 nan 0.000 0.486 146 V N 0.350 120.246 119.914 -0.031 0.000 3.177 146 V HA 1.064 5.184 4.120 0.000 0.000 0.319 146 V C -0.373 175.728 176.094 0.011 0.000 1.125 146 V CA -0.951 61.308 62.300 -0.068 0.000 1.029 146 V CB 1.023 32.789 31.823 -0.095 0.000 1.119 146 V HN 0.878 nan 8.190 nan 0.000 0.452 147 A N 0.172 122.977 122.820 -0.024 0.000 2.583 147 A HA 0.678 4.998 4.320 0.000 0.000 0.298 147 A C -1.959 175.647 177.584 0.037 0.000 1.055 147 A CA -0.544 51.545 52.037 0.088 0.000 0.714 147 A CB 0.817 19.841 19.000 0.041 0.000 1.277 147 A HN 0.954 nan 8.150 nan 0.000 0.406 148 W N 1.265 122.562 121.300 -0.006 0.000 2.627 148 W HA 0.704 5.364 4.660 0.000 0.000 0.339 148 W C 0.123 176.632 176.519 -0.016 0.000 1.058 148 W CA -0.324 57.020 57.345 -0.002 0.000 1.223 148 W CB 1.920 31.391 29.460 0.019 0.000 1.389 148 W HN 0.579 nan 8.180 nan 0.000 0.541 149 K N 3.470 123.988 120.400 0.197 0.000 2.463 149 K HA 0.510 4.830 4.320 0.000 0.000 0.255 149 K C -1.022 175.590 176.600 0.019 0.000 0.942 149 K CA -0.731 55.597 56.287 0.068 0.000 0.814 149 K CB 1.829 34.327 32.500 -0.004 0.000 1.122 149 K HN 0.360 nan 8.250 nan 0.000 0.425 150 I N 3.303 123.834 120.570 -0.065 0.000 2.328 150 I HA 0.058 4.228 4.170 0.000 0.000 0.287 150 I C -0.190 175.736 176.117 -0.319 0.000 1.012 150 I CA -0.284 60.861 61.300 -0.259 0.000 1.195 150 I CB 1.087 38.897 38.000 -0.317 0.000 1.350 150 I HN 0.670 nan 8.210 nan 0.000 0.464 151 D N 5.818 126.019 120.400 -0.332 0.000 2.737 151 D HA -0.228 4.412 4.640 0.000 0.000 0.233 151 D C 1.030 177.242 176.300 -0.148 0.000 1.155 151 D CA 1.495 55.358 54.000 -0.229 0.000 0.667 151 D CB -0.572 40.104 40.800 -0.208 0.000 1.060 151 D HN 1.128 nan 8.370 nan 0.000 0.427 152 G N -0.822 107.904 108.800 -0.124 0.000 3.922 152 G HA2 -0.305 3.655 3.960 0.000 0.000 0.208 152 G HA3 -0.305 3.655 3.960 0.000 0.000 0.208 152 G C 0.301 175.160 174.900 -0.068 0.000 1.491 152 G CA 0.704 45.755 45.100 -0.081 0.000 1.017 152 G HN 1.214 nan 8.290 nan 0.000 0.603 153 S N 1.917 117.569 115.700 -0.079 0.000 2.573 153 S HA 0.352 4.822 4.470 0.000 0.000 0.297 153 S C 0.392 174.966 174.600 -0.043 0.000 1.280 153 S CA 0.969 59.133 58.200 -0.060 0.000 1.061 153 S CB 1.488 64.643 63.200 -0.074 0.000 0.812 153 S HN 0.837 nan 8.310 nan 0.000 0.500 154 E N 0.842 121.034 120.200 -0.013 0.000 2.435 154 E HA 0.351 4.701 4.350 0.000 0.000 0.254 154 E C -0.025 176.591 176.600 0.026 0.000 1.289 154 E CA -0.493 55.919 56.400 0.020 0.000 0.983 154 E CB 0.461 30.177 29.700 0.026 0.000 1.010 154 E HN 0.634 nan 8.360 nan 0.000 0.509 155 R N 0.135 120.674 120.500 0.065 0.000 2.522 155 R HA 0.118 4.458 4.340 0.000 0.000 0.273 155 R C -0.505 175.825 176.300 0.050 0.000 1.133 155 R CA 0.008 56.136 56.100 0.046 0.000 0.969 155 R CB 0.916 31.245 30.300 0.048 0.000 1.235 155 R HN 0.540 nan 8.270 nan 0.000 0.433 156 Q N 1.308 121.119 119.800 0.018 0.000 2.422 156 Q HA 0.160 4.500 4.340 0.000 0.000 0.255 156 Q C -0.181 175.810 176.000 -0.016 0.000 0.864 156 Q CA -0.102 55.712 55.803 0.018 0.000 0.968 156 Q CB 0.557 29.311 28.738 0.026 0.000 1.130 156 Q HN 0.544 nan 8.270 nan 0.000 0.556 157 N N 0.321 119.005 118.700 -0.026 0.000 2.497 157 N HA 0.164 4.904 4.740 0.000 0.000 0.268 157 N C 0.498 175.960 175.510 -0.080 0.000 1.171 157 N CA 1.422 54.449 53.050 -0.038 0.000 0.948 157 N CB 0.721 39.195 38.487 -0.022 0.000 1.069 157 N HN 0.304 nan 8.380 nan 0.000 0.460 158 G N 1.463 110.216 108.800 -0.077 0.000 2.160 158 G HA2 -0.201 3.759 3.960 0.000 0.000 0.244 158 G HA3 -0.201 3.759 3.960 0.000 0.000 0.244 158 G C -0.535 174.255 174.900 -0.184 0.000 1.022 158 G CA 0.288 45.321 45.100 -0.113 0.000 0.741 158 G HN 0.597 nan 8.290 nan 0.000 0.508 159 V N 0.647 120.468 119.914 -0.155 0.000 2.347 159 V HA 0.688 4.808 4.120 0.000 0.000 0.280 159 V C -0.135 175.937 176.094 -0.038 0.000 1.021 159 V CA -0.742 61.450 62.300 -0.180 0.000 0.847 159 V CB 1.584 33.317 31.823 -0.150 0.000 0.990 159 V HN 0.286 nan 8.190 nan 0.000 0.444 160 L N 6.987 128.197 121.223 -0.022 0.000 2.427 160 L HA 0.514 4.855 4.340 0.000 0.000 0.264 160 L C -0.069 176.852 176.870 0.084 0.000 0.989 160 L CA -0.111 54.757 54.840 0.046 0.000 0.865 160 L CB 1.499 43.571 42.059 0.022 0.000 1.209 160 L HN 0.750 nan 8.230 nan 0.000 0.430 161 N N 1.539 120.322 118.700 0.138 0.000 2.430 161 N HA 0.586 5.326 4.740 0.000 0.000 0.298 161 N C -0.868 174.758 175.510 0.194 0.000 1.130 161 N CA -0.709 52.405 53.050 0.107 0.000 0.894 161 N CB 2.311 40.797 38.487 -0.002 0.000 1.209 161 N HN 0.354 nan 8.380 nan 0.000 0.503 162 S N 0.283 116.064 115.700 0.136 0.000 2.536 162 S HA 0.448 4.918 4.470 0.000 0.000 0.298 162 S C -1.379 173.367 174.600 0.244 0.000 1.083 162 S CA -0.777 57.585 58.200 0.270 0.000 0.995 162 S CB 0.988 64.302 63.200 0.190 0.000 1.058 162 S HN 0.561 nan 8.310 nan 0.000 0.488 163 W N 2.649 124.020 121.300 0.119 0.000 2.606 163 W HA 0.377 5.037 4.660 0.000 0.000 0.332 163 W C 0.394 176.981 176.519 0.114 0.000 1.052 163 W CA -0.760 56.667 57.345 0.138 0.000 1.223 163 W CB 1.965 31.494 29.460 0.115 0.000 1.383 163 W HN 0.780 nan 8.180 nan 0.000 0.524 164 T N -1.302 113.445 114.554 0.321 0.000 2.923 164 T HA 0.305 4.655 4.350 0.000 0.000 0.281 164 T C -0.228 174.617 174.700 0.242 0.000 0.995 164 T CA -0.763 61.457 62.100 0.200 0.000 0.985 164 T CB 1.870 70.793 68.868 0.092 0.000 1.114 164 T HN 0.185 nan 8.240 nan 0.000 0.548 165 D N 1.014 121.502 120.400 0.147 0.000 2.264 165 D HA 0.120 4.760 4.640 0.000 0.000 0.249 165 D C 0.276 176.571 176.300 -0.008 0.000 1.070 165 D CA -0.197 53.888 54.000 0.140 0.000 0.912 165 D CB 1.069 41.918 40.800 0.083 0.000 1.193 165 D HN 0.669 nan 8.370 nan 0.000 0.427 166 Q N 1.820 121.517 119.800 -0.171 0.000 2.398 166 Q HA -0.132 4.208 4.340 0.000 0.000 0.329 166 Q C -0.056 175.766 176.000 -0.297 0.000 1.079 166 Q CA 0.379 55.796 55.803 -0.642 0.000 1.041 166 Q CB 0.483 28.808 28.738 -0.688 0.000 1.084 166 Q HN 0.337 nan 8.270 nan 0.000 0.386 167 D N 1.889 122.119 120.400 -0.283 0.000 2.423 167 D HA -0.050 4.590 4.640 0.000 0.000 0.238 167 D C 0.241 176.468 176.300 -0.122 0.000 1.142 167 D CA 0.504 54.410 54.000 -0.157 0.000 0.884 167 D CB 0.848 41.567 40.800 -0.135 0.000 1.199 167 D HN 0.693 nan 8.370 nan 0.000 0.438 168 S N 2.195 117.850 115.700 -0.074 0.000 2.671 168 S HA 0.089 4.559 4.470 0.000 0.000 0.220 168 S C 0.938 175.513 174.600 -0.041 0.000 0.951 168 S CA 0.085 58.258 58.200 -0.045 0.000 0.932 168 S CB 0.431 63.619 63.200 -0.020 0.000 0.777 168 S HN 0.460 nan 8.310 nan 0.000 0.508 169 K N 0.775 121.142 120.400 -0.055 0.000 2.606 169 K HA 0.087 4.407 4.320 0.000 0.000 0.199 169 K C 0.300 176.865 176.600 -0.059 0.000 1.403 169 K CA 0.880 57.139 56.287 -0.047 0.000 1.011 169 K CB 0.151 32.628 32.500 -0.037 0.000 1.623 169 K HN 0.388 nan 8.250 nan 0.000 0.512 170 D N -0.067 120.290 120.400 -0.071 0.000 2.363 170 D HA 0.085 4.725 4.640 0.000 0.000 0.214 170 D C -0.052 176.182 176.300 -0.111 0.000 1.093 170 D CA 0.032 53.988 54.000 -0.075 0.000 0.837 170 D CB 0.634 41.403 40.800 -0.053 0.000 0.948 170 D HN -0.080 nan 8.370 nan 0.000 0.507 171 S N -0.839 114.780 115.700 -0.135 0.000 3.319 171 S HA -0.218 4.252 4.470 0.000 0.000 0.319 171 S C 0.596 175.079 174.600 -0.195 0.000 1.236 171 S CA 1.247 59.337 58.200 -0.183 0.000 0.964 171 S CB -2.592 60.484 63.200 -0.207 0.000 1.040 171 S HN 0.830 nan 8.310 nan 0.000 0.620 172 T N -0.916 113.537 114.554 -0.167 0.000 2.909 172 T HA 0.688 5.038 4.350 0.000 0.000 0.286 172 T C 0.039 174.532 174.700 -0.345 0.000 1.002 172 T CA -0.642 61.384 62.100 -0.124 0.000 1.074 172 T CB 0.898 69.732 68.868 -0.056 0.000 0.984 172 T HN 0.163 nan 8.240 nan 0.000 0.495 173 Y N 0.524 120.615 120.300 -0.349 0.000 2.436 173 Y HA 0.640 5.190 4.550 0.000 0.000 0.336 173 Y C 0.990 176.346 175.900 -0.907 0.000 1.318 173 Y CA -0.599 57.173 58.100 -0.545 0.000 1.493 173 Y CB 1.534 39.661 38.460 -0.554 0.000 1.547 173 Y HN 0.824 nan 8.280 nan 0.000 0.549 174 S N 0.454 115.910 115.700 -0.408 0.000 2.558 174 S HA 0.610 5.081 4.470 0.000 0.000 0.277 174 S C -1.456 173.218 174.600 0.123 0.000 1.143 174 S CA -0.945 57.198 58.200 -0.095 0.000 0.865 174 S CB 1.503 64.681 63.200 -0.035 0.000 1.102 174 S HN 0.583 nan 8.310 nan 0.000 0.454 175 M N 0.577 120.299 119.600 0.202 0.000 2.569 175 M HA 0.881 5.361 4.480 0.000 0.000 0.279 175 M C -1.267 175.039 176.300 0.011 0.000 1.253 175 M CA -0.449 54.790 55.300 -0.101 0.000 0.867 175 M CB 2.250 34.375 32.600 -0.791 0.000 1.727 175 M HN 0.485 nan 8.290 nan 0.000 0.467 176 S N 0.818 116.536 115.700 0.030 0.000 2.594 176 S HA 0.749 5.219 4.470 0.000 0.000 0.296 176 S C -1.047 173.589 174.600 0.061 0.000 1.124 176 S CA -0.582 57.726 58.200 0.180 0.000 1.011 176 S CB 1.701 65.145 63.200 0.406 0.000 1.016 176 S HN 0.869 nan 8.310 nan 0.000 0.485 177 S N 2.172 117.920 115.700 0.080 0.000 2.437 177 S HA 0.693 5.163 4.470 0.000 0.000 0.305 177 S C -0.719 174.050 174.600 0.282 0.000 1.109 177 S CA -0.345 57.968 58.200 0.189 0.000 1.099 177 S CB 0.688 64.072 63.200 0.308 0.000 1.004 177 S HN 0.812 nan 8.310 nan 0.000 0.475 178 T N 5.266 119.898 114.554 0.130 0.000 2.809 178 T HA 0.400 4.750 4.350 0.000 0.000 0.284 178 T C -0.675 173.900 174.700 -0.207 0.000 0.992 178 T CA -0.438 61.663 62.100 0.001 0.000 0.957 178 T CB 0.868 69.717 68.868 -0.032 0.000 0.942 178 T HN 0.623 nan 8.240 nan 0.000 0.439 179 L N 3.690 124.609 121.223 -0.506 0.000 2.272 179 L HA 0.706 5.047 4.340 0.000 0.000 0.289 179 L C -0.538 176.092 176.870 -0.400 0.000 1.032 179 L CA -0.125 54.306 54.840 -0.682 0.000 0.810 179 L CB 0.982 42.180 42.059 -1.436 0.000 1.205 179 L HN 0.536 nan 8.230 nan 0.000 0.422 180 T N 5.948 120.343 114.554 -0.266 0.000 2.823 180 T HA 0.660 5.010 4.350 0.000 0.000 0.279 180 T C -0.252 174.371 174.700 -0.129 0.000 0.998 180 T CA -0.464 61.528 62.100 -0.180 0.000 0.994 180 T CB 1.511 70.302 68.868 -0.128 0.000 0.960 180 T HN 0.494 nan 8.240 nan 0.000 0.448 181 L N 1.503 122.667 121.223 -0.099 0.000 2.322 181 L HA 0.641 4.981 4.340 0.000 0.000 0.252 181 L C 0.670 177.540 176.870 -0.000 0.000 1.055 181 L CA -1.374 53.455 54.840 -0.019 0.000 0.849 181 L CB 2.279 44.376 42.059 0.063 0.000 1.446 181 L HN 0.737 nan 8.230 nan 0.000 0.416 182 T N -2.985 111.595 114.554 0.044 0.000 2.899 182 T HA 0.115 4.465 4.350 0.000 0.000 0.295 182 T C 0.796 175.551 174.700 0.093 0.000 1.033 182 T CA -0.449 61.679 62.100 0.046 0.000 1.084 182 T CB 1.330 70.227 68.868 0.049 0.000 0.979 182 T HN 0.712 nan 8.240 nan 0.000 0.532 183 K N 0.981 121.427 120.400 0.076 0.000 2.103 183 K HA -0.186 4.134 4.320 0.000 0.000 0.207 183 K C 1.285 177.996 176.600 0.185 0.000 1.048 183 K CA 1.819 58.186 56.287 0.134 0.000 0.930 183 K CB -0.165 32.387 32.500 0.086 0.000 0.716 183 K HN 0.663 nan 8.250 nan 0.000 0.444 184 D N 0.561 121.030 120.400 0.115 0.000 2.077 184 D HA -0.180 4.461 4.640 0.000 0.000 0.196 184 D C 1.804 178.166 176.300 0.103 0.000 0.986 184 D CA 1.195 55.246 54.000 0.085 0.000 0.829 184 D CB -0.393 40.436 40.800 0.049 0.000 0.983 184 D HN 0.268 nan 8.370 nan 0.000 0.453 185 E N 0.152 120.426 120.200 0.123 0.000 2.169 185 E HA -0.262 4.088 4.350 0.000 0.000 0.202 185 E C 2.057 178.827 176.600 0.284 0.000 1.016 185 E CA 1.167 57.666 56.400 0.166 0.000 0.817 185 E CB -0.536 29.260 29.700 0.160 0.000 0.736 185 E HN 0.437 nan 8.360 nan 0.000 0.462 186 Y N 0.885 121.288 120.300 0.171 0.000 2.220 186 Y HA 0.023 4.573 4.550 0.000 0.000 0.291 186 Y C 1.504 177.572 175.900 0.280 0.000 1.129 186 Y CA 1.895 60.152 58.100 0.262 0.000 1.161 186 Y CB -0.001 38.528 38.460 0.115 0.000 0.997 186 Y HN 0.094 nan 8.280 nan 0.000 0.522 187 E N -0.156 120.039 120.200 -0.009 0.000 2.502 187 E HA -0.005 4.345 4.350 0.000 0.000 0.194 187 E C 1.537 178.056 176.600 -0.135 0.000 1.062 187 E CA -0.009 56.306 56.400 -0.141 0.000 0.867 187 E CB 0.045 29.741 29.700 -0.007 0.000 0.888 187 E HN 0.463 nan 8.360 nan 0.000 0.510 188 R N 0.346 120.750 120.500 -0.160 0.000 2.310 188 R HA 0.096 4.436 4.340 0.000 0.000 0.202 188 R C 0.276 176.170 176.300 -0.677 0.000 0.933 188 R CA 0.400 56.276 56.100 -0.373 0.000 1.054 188 R CB 0.225 30.268 30.300 -0.428 0.000 0.985 188 R HN 0.145 nan 8.270 nan 0.000 0.489 189 H N -2.188 116.811 119.070 -0.118 0.000 2.960 189 H HA 0.160 4.716 4.556 0.000 0.000 0.338 189 H C -0.093 175.083 175.328 -0.253 0.000 1.261 189 H CA -0.774 55.147 56.048 -0.212 0.000 1.136 189 H CB 1.672 31.239 29.762 -0.326 0.000 1.875 189 H HN -0.163 nan 8.280 nan 0.000 0.550 190 N N -0.422 118.189 118.700 -0.149 0.000 2.652 190 N HA 0.007 4.747 4.740 0.000 0.000 0.226 190 N C -0.349 175.012 175.510 -0.248 0.000 1.023 190 N CA 0.324 53.286 53.050 -0.147 0.000 1.126 190 N CB 0.474 38.907 38.487 -0.090 0.000 1.476 190 N HN 0.285 nan 8.380 nan 0.000 0.537 191 S N 0.131 115.640 115.700 -0.318 0.000 2.489 191 S HA 0.312 4.782 4.470 0.000 0.000 0.277 191 S C -1.338 172.927 174.600 -0.558 0.000 1.230 191 S CA -0.231 57.758 58.200 -0.352 0.000 1.053 191 S CB 0.129 63.201 63.200 -0.213 0.000 0.955 191 S HN 0.272 nan 8.310 nan 0.000 0.488 192 Y N 1.749 121.719 120.300 -0.551 0.000 2.356 192 Y HA 0.341 4.891 4.550 0.000 0.000 0.334 192 Y C 0.645 176.338 175.900 -0.344 0.000 0.958 192 Y CA -0.604 57.211 58.100 -0.476 0.000 1.196 192 Y CB 1.414 39.422 38.460 -0.753 0.000 1.137 192 Y HN 0.427 nan 8.280 nan 0.000 0.485 193 T N 2.947 117.491 114.554 -0.017 0.000 2.807 193 T HA 0.345 4.695 4.350 0.000 0.000 0.279 193 T C -1.100 173.519 174.700 -0.135 0.000 0.993 193 T CA -0.572 61.487 62.100 -0.067 0.000 0.970 193 T CB 0.980 69.796 68.868 -0.086 0.000 0.950 193 T HN 0.713 nan 8.240 nan 0.000 0.441 194 c N 5.296 123.707 118.600 -0.315 0.000 2.345 194 c HA 0.736 5.306 4.570 0.000 0.000 0.323 194 c C -0.539 173.304 174.090 -0.411 0.000 1.276 194 c CA -0.520 55.409 56.329 -0.668 0.000 1.543 194 c CB -0.543 41.371 42.510 -0.992 0.000 2.211 194 c HN 1.019 nan 8.230 nan 0.000 0.493 195 E N 4.734 124.709 120.200 -0.374 0.000 2.272 195 E HA 0.718 5.068 4.350 0.000 0.000 0.269 195 E C -1.102 175.370 176.600 -0.214 0.000 0.877 195 E CA -0.691 55.571 56.400 -0.230 0.000 0.755 195 E CB 1.936 31.548 29.700 -0.147 0.000 1.192 195 E HN 0.817 nan 8.360 nan 0.000 0.422 196 A N 2.267 124.982 122.820 -0.174 0.000 2.330 196 A HA 0.590 4.910 4.320 0.000 0.000 0.327 196 A C -0.562 176.962 177.584 -0.100 0.000 1.155 196 A CA -0.680 51.257 52.037 -0.168 0.000 0.803 196 A CB 1.581 20.452 19.000 -0.214 0.000 1.208 196 A HN 0.545 nan 8.150 nan 0.000 0.477 197 T N 2.623 117.130 114.554 -0.078 0.000 2.809 197 T HA 0.438 4.788 4.350 0.000 0.000 0.296 197 T C -0.678 174.049 174.700 0.045 0.000 1.015 197 T CA 0.019 62.110 62.100 -0.015 0.000 0.954 197 T CB -0.045 68.819 68.868 -0.008 0.000 0.950 197 T HN 0.710 nan 8.240 nan 0.000 0.450 198 H N 1.652 120.685 119.070 -0.062 0.000 2.747 198 H HA 0.351 4.907 4.556 0.000 0.000 0.371 198 H C 1.050 176.376 175.328 -0.004 0.000 1.161 198 H CA -0.883 55.140 56.048 -0.042 0.000 1.167 198 H CB 1.668 31.399 29.762 -0.051 0.000 1.732 198 H HN 0.499 nan 8.280 nan 0.000 0.544 199 K N 1.394 121.662 120.400 -0.221 0.000 2.228 199 K HA -0.166 4.154 4.320 0.000 0.000 0.205 199 K C 1.146 177.605 176.600 -0.235 0.000 1.045 199 K CA 1.977 58.129 56.287 -0.225 0.000 0.931 199 K CB 0.023 32.377 32.500 -0.244 0.000 0.727 199 K HN 0.601 nan 8.250 nan 0.000 0.458 200 T N -0.305 114.027 114.554 -0.371 0.000 2.620 200 T HA -0.168 4.182 4.350 0.000 0.000 0.267 200 T C 1.010 175.683 174.700 -0.045 0.000 1.044 200 T CA 1.646 63.660 62.100 -0.142 0.000 1.161 200 T CB -0.153 68.727 68.868 0.020 0.000 0.862 200 T HN 0.267 nan 8.240 nan 0.000 0.438 201 S N -0.400 115.288 115.700 -0.020 0.000 2.543 201 S HA 0.354 4.824 4.470 0.000 0.000 0.271 201 S C 0.813 175.411 174.600 -0.003 0.000 1.148 201 S CA -0.194 58.003 58.200 -0.006 0.000 0.914 201 S CB 1.709 64.913 63.200 0.007 0.000 1.096 201 S HN 0.352 nan 8.310 nan 0.000 0.471 202 T N 0.613 115.163 114.554 -0.006 0.000 3.163 202 T HA 0.119 4.469 4.350 0.000 0.000 0.260 202 T C 0.731 175.429 174.700 -0.003 0.000 1.156 202 T CA 0.530 62.627 62.100 -0.004 0.000 1.072 202 T CB -0.181 68.685 68.868 -0.004 0.000 0.937 202 T HN 0.408 nan 8.240 nan 0.000 0.528 203 S N 2.834 118.532 115.700 -0.003 0.000 2.423 203 S HA 0.470 4.940 4.470 0.000 0.000 0.317 203 S C -2.665 171.931 174.600 -0.008 0.000 1.065 203 S CA -1.813 56.384 58.200 -0.006 0.000 1.111 203 S CB 0.186 63.383 63.200 -0.004 0.000 0.968 203 S HN 0.153 nan 8.310 nan 0.000 0.474 204 P HA 0.044 nan 4.420 nan 0.000 0.261 204 P C -0.700 176.579 177.300 -0.035 0.000 1.173 204 P CA 0.277 63.360 63.100 -0.028 0.000 0.760 204 P CB 0.176 31.854 31.700 -0.037 0.000 0.783 205 I N 3.877 124.420 120.570 -0.045 0.000 2.322 205 I HA 0.101 4.271 4.170 0.000 0.000 0.292 205 I C 0.353 176.423 176.117 -0.078 0.000 1.060 205 I CA -0.580 60.691 61.300 -0.048 0.000 1.309 205 I CB 0.397 38.371 38.000 -0.043 0.000 1.415 205 I HN 0.077 nan 8.210 nan 0.000 0.492 206 V N 3.873 123.747 119.914 -0.068 0.000 2.547 206 V HA 0.642 4.763 4.120 0.000 0.000 0.299 206 V C -0.349 175.700 176.094 -0.075 0.000 1.040 206 V CA -0.853 61.396 62.300 -0.085 0.000 0.913 206 V CB 1.681 33.462 31.823 -0.071 0.000 0.992 206 V HN 0.680 nan 8.190 nan 0.000 0.449 207 K N 1.980 122.323 120.400 -0.095 0.000 2.513 207 K HA 0.734 5.054 4.320 0.000 0.000 0.251 207 K C -0.880 175.686 176.600 -0.055 0.000 0.939 207 K CA -0.022 56.225 56.287 -0.065 0.000 0.793 207 K CB 2.240 34.699 32.500 -0.068 0.000 1.241 207 K HN 1.062 nan 8.250 nan 0.000 0.431 208 S N 2.825 118.520 115.700 -0.008 0.000 2.720 208 S HA 0.877 5.347 4.470 0.000 0.000 0.287 208 S C -1.855 172.821 174.600 0.127 0.000 1.168 208 S CA -0.688 57.515 58.200 0.006 0.000 0.832 208 S CB 0.583 63.746 63.200 -0.061 0.000 1.166 208 S HN 0.515 nan 8.310 nan 0.000 0.493 209 F N 0.040 120.034 119.950 0.073 0.000 2.668 209 F HA 0.678 5.205 4.527 0.000 0.000 0.309 209 F C -1.366 174.503 175.800 0.115 0.000 1.117 209 F CA -0.899 57.148 58.000 0.077 0.000 0.951 209 F CB 0.904 39.950 39.000 0.077 0.000 1.323 209 F HN 0.591 nan 8.300 nan 0.000 0.451 210 N N 1.863 120.785 118.700 0.369 0.000 2.314 210 N HA 0.471 5.211 4.740 0.000 0.000 0.294 210 N C -0.923 174.795 175.510 0.346 0.000 1.029 210 N CA -1.117 52.078 53.050 0.242 0.000 0.845 210 N CB 2.194 40.746 38.487 0.108 0.000 1.321 210 N HN 0.487 nan 8.380 nan 0.000 0.481 211 R N 0.000 120.691 120.500 0.318 0.000 2.786 211 R HA 0.000 4.340 4.340 0.000 0.000 0.208 211 R CA 0.000 56.253 56.100 0.255 0.000 0.921 211 R CB 0.000 30.416 30.300 0.193 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535