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 3lm1_1_K DATA FIRST_RESID 1 DATA SEQUENCE GVTFDDGAYT GIREINFEYN SETAIGGLRV TYDLNGMPFV AEDHKSFITG DATA SEQUENCE FKPVKISLEF PSEYIVEVSG YVGKVEGYTV IRSLTFKTNK QTYGPYGVTN DATA SEQUENCE GTPFSLPIEN GLIVGFKGSI GYWLDYFSIY LSL 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 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.084 45.100 -0.027 0.000 0.502 2 V N 1.802 121.768 119.914 0.087 0.000 2.385 2 V HA 0.483 4.603 4.120 -0.000 0.000 0.269 2 V C 1.005 177.182 176.094 0.139 0.000 1.043 2 V CA 0.039 62.443 62.300 0.172 0.000 0.906 2 V CB 0.655 32.630 31.823 0.254 0.000 0.995 2 V HN 1.062 nan 8.190 nan 0.000 0.467 3 T N 3.485 118.115 114.554 0.127 0.000 2.913 3 T HA 0.608 4.958 4.350 -0.000 0.000 0.297 3 T C -0.579 174.218 174.700 0.160 0.000 1.029 3 T CA -0.301 61.849 62.100 0.082 0.000 1.104 3 T CB 0.694 69.608 68.868 0.077 0.000 0.964 3 T HN 0.571 nan 8.240 nan 0.000 0.532 4 F N -0.894 119.016 119.950 -0.065 0.000 2.629 4 F HA 0.836 5.363 4.527 -0.000 0.000 0.316 4 F C -1.299 174.488 175.800 -0.021 0.000 1.081 4 F CA -1.396 56.548 58.000 -0.093 0.000 0.954 4 F CB 1.912 40.612 39.000 -0.500 0.000 1.337 4 F HN 0.549 nan 8.300 nan 0.000 0.474 5 D N 1.139 121.625 120.400 0.143 0.000 2.333 5 D HA 0.177 4.817 4.640 -0.000 0.000 0.225 5 D C -0.609 175.867 176.300 0.292 0.000 1.345 5 D CA -0.207 53.869 54.000 0.127 0.000 0.971 5 D CB 1.135 42.000 40.800 0.108 0.000 1.451 5 D HN 0.592 nan 8.370 nan 0.000 0.561 6 D N 1.992 122.632 120.400 0.401 0.000 2.224 6 D HA 0.194 4.834 4.640 -0.000 0.000 0.205 6 D C 1.426 177.783 176.300 0.095 0.000 0.965 6 D CA 1.584 55.828 54.000 0.407 0.000 0.852 6 D CB 0.104 41.280 40.800 0.627 0.000 0.947 6 D HN 0.773 nan 8.370 nan 0.000 0.494 7 G N 0.150 108.825 108.800 -0.208 0.000 2.568 7 G HA2 0.094 4.054 3.960 -0.000 0.000 0.222 7 G HA3 0.094 4.054 3.960 -0.000 0.000 0.222 7 G C -0.482 173.691 174.900 -1.212 0.000 1.321 7 G CA -0.265 44.448 45.100 -0.645 0.000 0.893 7 G HN 0.559 nan 8.290 nan 0.000 0.569 8 A N -0.924 121.246 122.820 -1.084 0.000 2.340 8 A HA 0.982 5.302 4.320 -0.000 0.000 0.331 8 A C -0.674 176.253 177.584 -1.095 0.000 1.140 8 A CA -0.203 51.310 52.037 -0.874 0.000 0.801 8 A CB 1.229 19.970 19.000 -0.433 0.000 1.234 8 A HN 1.440 nan 8.150 nan 0.000 0.469 9 Y N -0.986 119.047 120.300 -0.445 0.000 3.071 9 Y HA 0.473 5.023 4.550 0.000 0.000 0.301 9 Y C 1.564 177.372 175.900 -0.153 0.000 1.657 9 Y CA 0.169 58.065 58.100 -0.340 0.000 1.078 9 Y CB 0.991 39.193 38.460 -0.430 0.000 1.465 9 Y HN 0.591 nan 8.280 nan 0.000 0.496 10 T N -2.091 112.532 114.554 0.115 0.000 3.054 10 T HA 0.640 4.990 4.350 -0.000 0.000 0.255 10 T C 0.351 175.155 174.700 0.173 0.000 1.035 10 T CA 0.312 62.479 62.100 0.111 0.000 0.941 10 T CB -0.145 68.790 68.868 0.112 0.000 1.026 10 T HN 1.065 nan 8.240 nan 0.000 0.533 11 G N 0.672 109.570 108.800 0.164 0.000 2.317 11 G HA2 0.467 4.427 3.960 -0.000 0.000 0.293 11 G HA3 0.467 4.427 3.960 -0.000 0.000 0.293 11 G C -2.267 172.709 174.900 0.127 0.000 1.287 11 G CA -1.055 44.162 45.100 0.196 0.000 0.850 11 G HN 0.318 nan 8.290 nan 0.000 0.515 12 I N 0.293 120.924 120.570 0.101 0.000 2.499 12 I HA 0.450 4.620 4.170 -0.000 0.000 0.288 12 I C 0.886 176.965 176.117 -0.063 0.000 1.048 12 I CA -0.732 60.585 61.300 0.028 0.000 1.062 12 I CB 2.521 40.612 38.000 0.153 0.000 1.238 12 I HN 0.609 nan 8.210 nan 0.000 0.426 13 R N 2.545 122.927 120.500 -0.197 0.000 2.167 13 R HA 0.271 4.611 4.340 -0.000 0.000 0.201 13 R C 0.196 176.427 176.300 -0.116 0.000 1.024 13 R CA 0.385 56.405 56.100 -0.133 0.000 1.053 13 R CB 0.761 30.942 30.300 -0.198 0.000 0.987 13 R HN 0.587 nan 8.270 nan 0.000 0.493 14 E N 0.253 120.333 120.200 -0.200 0.000 2.372 14 E HA 0.369 4.719 4.350 -0.000 0.000 0.279 14 E C -1.593 174.820 176.600 -0.311 0.000 0.946 14 E CA -0.502 55.760 56.400 -0.230 0.000 0.769 14 E CB 1.902 31.484 29.700 -0.197 0.000 1.230 14 E HN -0.046 nan 8.360 nan 0.000 0.442 15 I N 3.317 123.684 120.570 -0.339 0.000 2.478 15 I HA 0.386 4.556 4.170 -0.000 0.000 0.287 15 I C -0.978 174.974 176.117 -0.275 0.000 1.042 15 I CA -0.946 60.125 61.300 -0.383 0.000 1.067 15 I CB 1.714 39.373 38.000 -0.568 0.000 1.233 15 I HN 0.322 nan 8.210 nan 0.000 0.431 16 N N 7.490 126.058 118.700 -0.221 0.000 2.321 16 N HA 0.713 5.453 4.740 -0.000 0.000 0.299 16 N C -1.087 174.385 175.510 -0.063 0.000 1.048 16 N CA -0.333 52.599 53.050 -0.197 0.000 0.836 16 N CB 2.551 40.908 38.487 -0.218 0.000 1.269 16 N HN 0.514 nan 8.380 nan 0.000 0.486 17 F N -1.620 118.183 119.950 -0.244 0.000 2.713 17 F HA 0.554 5.081 4.527 -0.000 0.000 0.311 17 F C -0.857 174.859 175.800 -0.139 0.000 1.141 17 F CA -1.085 56.792 58.000 -0.204 0.000 0.939 17 F CB 1.290 40.183 39.000 -0.178 0.000 1.325 17 F HN 0.149 nan 8.300 nan 0.000 0.453 18 E N 0.954 121.139 120.200 -0.026 0.000 2.222 18 E HA 0.547 4.897 4.350 -0.000 0.000 0.272 18 E C -1.820 174.879 176.600 0.166 0.000 0.982 18 E CA -0.998 55.326 56.400 -0.127 0.000 0.842 18 E CB 2.468 31.937 29.700 -0.385 0.000 1.144 18 E HN 0.673 nan 8.360 nan 0.000 0.397 19 Y N -0.741 119.684 120.300 0.208 0.000 2.581 19 Y HA 0.523 5.073 4.550 -0.000 0.000 0.337 19 Y C -1.438 174.742 175.900 0.465 0.000 1.108 19 Y CA -1.278 57.051 58.100 0.382 0.000 1.033 19 Y CB 1.442 40.119 38.460 0.362 0.000 1.318 19 Y HN 0.333 nan 8.280 nan 0.000 0.459 20 N N 1.312 120.377 118.700 0.609 0.000 2.399 20 N HA 0.211 4.951 4.740 -0.000 0.000 0.284 20 N C -0.437 175.268 175.510 0.326 0.000 1.025 20 N CA -0.316 52.946 53.050 0.353 0.000 0.885 20 N CB 2.243 40.885 38.487 0.259 0.000 1.339 20 N HN 0.811 nan 8.380 nan 0.000 0.487 21 S N 2.285 118.155 115.700 0.282 0.000 2.528 21 S HA -0.069 4.401 4.470 -0.000 0.000 0.244 21 S C 0.923 175.593 174.600 0.118 0.000 0.982 21 S CA 1.000 59.329 58.200 0.214 0.000 0.953 21 S CB 0.126 63.434 63.200 0.180 0.000 0.754 21 S HN 0.667 nan 8.310 nan 0.000 0.529 22 E N -0.499 119.760 120.200 0.098 0.000 2.485 22 E HA 0.037 4.387 4.350 -0.000 0.000 0.213 22 E C 1.687 178.295 176.600 0.012 0.000 0.923 22 E CA 0.778 57.206 56.400 0.047 0.000 1.054 22 E CB 0.565 30.289 29.700 0.040 0.000 1.077 22 E HN 0.603 nan 8.360 nan 0.000 0.509 23 T N -1.397 113.171 114.554 0.022 0.000 3.330 23 T HA 0.694 5.044 4.350 -0.000 0.000 0.185 23 T C 0.678 175.272 174.700 -0.178 0.000 0.874 23 T CA 0.237 62.252 62.100 -0.142 0.000 1.268 23 T CB 0.395 69.194 68.868 -0.115 0.000 1.866 23 T HN 0.070 nan 8.240 nan 0.000 0.395 24 A N -0.162 122.609 122.820 -0.082 0.000 2.791 24 A HA 0.653 4.973 4.320 -0.000 0.000 0.309 24 A C -1.444 176.380 177.584 0.400 0.000 1.200 24 A CA -0.841 51.241 52.037 0.074 0.000 0.635 24 A CB 0.081 19.003 19.000 -0.130 0.000 1.393 24 A HN 0.493 nan 8.150 nan 0.000 0.557 25 I N 1.519 122.305 120.570 0.359 0.000 2.529 25 I HA 0.387 4.557 4.170 -0.000 0.000 0.284 25 I C 1.222 177.482 176.117 0.239 0.000 1.082 25 I CA 0.838 62.344 61.300 0.345 0.000 1.406 25 I CB 0.298 38.436 38.000 0.229 0.000 1.405 25 I HN 0.853 nan 8.210 nan 0.000 0.548 26 G N 4.486 113.193 108.800 -0.154 0.000 3.434 26 G HA2 0.468 4.428 3.960 -0.000 0.000 0.192 26 G HA3 0.468 4.428 3.960 -0.000 0.000 0.192 26 G C 0.359 175.003 174.900 -0.426 0.000 1.704 26 G CA -0.051 44.572 45.100 -0.795 0.000 0.936 26 G HN 0.720 nan 8.290 nan 0.000 0.623 27 G N -1.135 107.371 108.800 -0.490 0.000 2.606 27 G HA2 0.481 4.441 3.960 -0.000 0.000 0.252 27 G HA3 0.481 4.441 3.960 -0.000 0.000 0.252 27 G C -1.238 173.557 174.900 -0.174 0.000 1.206 27 G CA -0.043 44.894 45.100 -0.271 0.000 0.861 27 G HN 0.803 nan 8.290 nan 0.000 0.561 28 L N -0.312 120.798 121.223 -0.187 0.000 2.455 28 L HA 0.843 5.183 4.340 -0.000 0.000 0.264 28 L C -0.604 176.134 176.870 -0.220 0.000 0.968 28 L CA -0.980 53.751 54.840 -0.182 0.000 0.827 28 L CB 2.380 44.293 42.059 -0.243 0.000 1.317 28 L HN 0.641 nan 8.230 nan 0.000 0.407 29 R N 3.680 124.046 120.500 -0.223 0.000 2.510 29 R HA 0.794 5.134 4.340 -0.000 0.000 0.294 29 R C -2.225 173.907 176.300 -0.280 0.000 1.056 29 R CA -0.430 55.515 56.100 -0.259 0.000 0.918 29 R CB 1.799 31.950 30.300 -0.248 0.000 1.187 29 R HN 0.457 nan 8.270 nan 0.000 0.437 30 V N 3.384 123.116 119.914 -0.303 0.000 2.513 30 V HA 0.539 4.659 4.120 -0.000 0.000 0.299 30 V C -0.299 175.485 176.094 -0.517 0.000 1.035 30 V CA -0.680 61.331 62.300 -0.482 0.000 0.889 30 V CB 2.181 33.589 31.823 -0.692 0.000 0.988 30 V HN 0.836 nan 8.190 nan 0.000 0.440 31 T N 4.600 118.857 114.554 -0.495 0.000 2.821 31 T HA 0.552 4.902 4.350 -0.000 0.000 0.307 31 T C -0.639 173.810 174.700 -0.418 0.000 1.034 31 T CA -0.043 61.847 62.100 -0.351 0.000 0.953 31 T CB 0.019 68.745 68.868 -0.237 0.000 0.968 31 T HN 0.410 nan 8.240 nan 0.000 0.462 32 Y N 1.541 121.712 120.300 -0.214 0.000 2.418 32 Y HA 0.464 5.014 4.550 0.000 0.000 0.327 32 Y C 0.818 176.564 175.900 -0.257 0.000 1.309 32 Y CA -1.097 56.826 58.100 -0.295 0.000 1.423 32 Y CB 0.708 38.763 38.460 -0.675 0.000 1.423 32 Y HN 0.520 nan 8.280 nan 0.000 0.532 33 D N 0.281 120.617 120.400 -0.107 0.000 2.256 33 D HA 0.437 5.077 4.640 -0.000 0.000 0.246 33 D C -1.846 174.456 176.300 0.005 0.000 1.042 33 D CA -0.477 53.378 54.000 -0.241 0.000 0.841 33 D CB 1.100 41.409 40.800 -0.819 0.000 1.223 33 D HN 0.337 nan 8.370 nan 0.000 0.470 34 L N 3.969 125.237 121.223 0.075 0.000 2.442 34 L HA 0.456 4.796 4.340 -0.000 0.000 0.261 34 L C -0.750 176.180 176.870 0.099 0.000 1.000 34 L CA -0.235 54.677 54.840 0.121 0.000 0.882 34 L CB 0.062 42.229 42.059 0.181 0.000 1.207 34 L HN 0.730 nan 8.230 nan 0.000 0.443 35 N N 3.870 122.625 118.700 0.092 0.000 2.740 35 N HA -0.198 4.542 4.740 -0.000 0.000 0.248 35 N C 0.959 176.537 175.510 0.113 0.000 1.062 35 N CA 0.802 53.909 53.050 0.094 0.000 0.704 35 N CB -1.017 37.510 38.487 0.066 0.000 0.968 35 N HN 1.175 nan 8.380 nan 0.000 0.547 36 G N -2.350 106.542 108.800 0.154 0.000 2.258 36 G HA2 -0.300 3.660 3.960 -0.000 0.000 0.233 36 G HA3 -0.300 3.660 3.960 -0.000 0.000 0.233 36 G C -0.030 174.951 174.900 0.134 0.000 1.006 36 G CA 0.506 45.712 45.100 0.176 0.000 0.620 36 G HN 0.247 nan 8.290 nan 0.000 0.511 37 M N 0.924 120.582 119.600 0.097 0.000 2.508 37 M HA 0.526 5.006 4.480 -0.000 0.000 0.327 37 M C -2.669 173.665 176.300 0.058 0.000 1.160 37 M CA -3.219 52.127 55.300 0.077 0.000 0.980 37 M CB 1.094 33.742 32.600 0.081 0.000 1.693 37 M HN -0.155 nan 8.290 nan 0.000 0.452 38 P HA 0.170 nan 4.420 nan 0.000 0.268 38 P C -1.203 176.141 177.300 0.073 0.000 1.205 38 P CA 0.058 63.157 63.100 -0.002 0.000 0.771 38 P CB 0.281 31.959 31.700 -0.038 0.000 0.858 39 F N 3.628 123.529 119.950 -0.082 0.000 2.659 39 F HA 0.318 4.845 4.527 -0.000 0.000 0.342 39 F C -1.100 174.642 175.800 -0.097 0.000 1.168 39 F CA -0.945 57.024 58.000 -0.052 0.000 1.003 39 F CB 0.940 39.938 39.000 -0.003 0.000 1.267 39 F HN -0.080 nan 8.300 nan 0.000 0.463 40 V N 6.799 126.537 119.914 -0.293 0.000 2.405 40 V HA 0.535 4.655 4.120 -0.000 0.000 0.264 40 V C 0.815 176.800 176.094 -0.181 0.000 1.048 40 V CA -0.039 62.134 62.300 -0.212 0.000 0.966 40 V CB 0.149 31.833 31.823 -0.232 0.000 1.015 40 V HN 0.896 nan 8.190 nan 0.000 0.477 41 A N 4.255 127.115 122.820 0.067 0.000 2.280 41 A HA 0.401 4.721 4.320 -0.000 0.000 0.268 41 A C 0.485 178.056 177.584 -0.022 0.000 1.111 41 A CA -0.459 51.713 52.037 0.225 0.000 0.814 41 A CB 0.208 19.471 19.000 0.439 0.000 1.093 41 A HN 0.863 nan 8.150 nan 0.000 0.498 42 E N -0.028 120.160 120.200 -0.020 0.000 2.452 42 E HA -0.012 4.338 4.350 -0.000 0.000 0.261 42 E C -0.807 175.413 176.600 -0.633 0.000 0.987 42 E CA -0.137 56.117 56.400 -0.244 0.000 0.926 42 E CB 0.381 30.005 29.700 -0.127 0.000 0.934 42 E HN 0.513 nan 8.360 nan 0.000 0.452 43 D N 3.123 123.241 120.400 -0.471 0.000 2.343 43 D HA 0.011 4.651 4.640 -0.000 0.000 0.255 43 D C -0.982 174.984 176.300 -0.556 0.000 1.187 43 D CA -0.082 53.638 54.000 -0.466 0.000 0.875 43 D CB 0.376 41.018 40.800 -0.263 0.000 1.136 43 D HN 0.381 nan 8.370 nan 0.000 0.469 44 H N 4.278 123.180 119.070 -0.280 0.000 2.724 44 H HA 0.240 4.796 4.556 -0.000 0.000 0.278 44 H C 0.167 175.340 175.328 -0.259 0.000 1.159 44 H CA -0.362 55.485 56.048 -0.335 0.000 1.254 44 H CB 0.326 29.642 29.762 -0.744 0.000 1.412 44 H HN 0.250 nan 8.280 nan 0.000 0.488 45 K N 1.037 121.385 120.400 -0.088 0.000 2.126 45 K HA 0.255 4.575 4.320 -0.000 0.000 0.257 45 K C 0.752 177.312 176.600 -0.066 0.000 1.007 45 K CA -0.506 55.731 56.287 -0.085 0.000 0.928 45 K CB 1.273 33.744 32.500 -0.048 0.000 1.013 45 K HN 0.328 nan 8.250 nan 0.000 0.473 46 S N 0.471 116.108 115.700 -0.105 0.000 2.652 46 S HA 0.208 4.678 4.470 -0.000 0.000 0.270 46 S C 0.816 175.445 174.600 0.049 0.000 1.243 46 S CA -0.671 57.452 58.200 -0.129 0.000 0.999 46 S CB 0.252 63.350 63.200 -0.169 0.000 0.973 46 S HN 0.558 nan 8.310 nan 0.000 0.544 47 F N 1.253 121.049 119.950 -0.257 0.000 2.502 47 F HA 0.133 4.660 4.527 -0.000 0.000 0.298 47 F C 1.076 176.608 175.800 -0.447 0.000 1.111 47 F CA -0.080 57.714 58.000 -0.344 0.000 1.445 47 F CB 0.039 38.783 39.000 -0.426 0.000 1.081 47 F HN 0.533 nan 8.300 nan 0.000 0.558 48 I N -2.780 117.637 120.570 -0.256 0.000 3.436 48 I HA 0.606 4.776 4.170 -0.000 0.000 0.300 48 I C 0.053 176.169 176.117 -0.002 0.000 1.131 48 I CA -0.702 60.448 61.300 -0.250 0.000 1.001 48 I CB 1.782 39.498 38.000 -0.472 0.000 1.305 48 I HN -0.244 nan 8.210 nan 0.000 0.494 49 T N -2.865 111.641 114.554 -0.080 0.000 2.676 49 T HA 0.712 5.062 4.350 -0.000 0.000 0.269 49 T C 0.668 175.224 174.700 -0.240 0.000 0.952 49 T CA -0.309 61.781 62.100 -0.017 0.000 1.040 49 T CB 0.968 69.819 68.868 -0.029 0.000 1.352 49 T HN 1.912 nan 8.240 nan 0.000 0.554 50 G N -0.326 108.378 108.800 -0.161 0.000 2.176 50 G HA2 -0.128 3.832 3.960 -0.000 0.000 0.232 50 G HA3 -0.128 3.832 3.960 -0.000 0.000 0.232 50 G C -0.134 174.602 174.900 -0.273 0.000 0.986 50 G CA -0.136 44.827 45.100 -0.229 0.000 0.643 50 G HN 0.665 nan 8.290 nan 0.000 0.522 51 F N 0.516 120.436 119.950 -0.050 0.000 2.368 51 F HA 0.632 5.159 4.527 -0.000 0.000 0.308 51 F C 1.189 176.865 175.800 -0.206 0.000 1.198 51 F CA -0.202 57.742 58.000 -0.093 0.000 1.130 51 F CB 0.703 39.665 39.000 -0.063 0.000 1.300 51 F HN -0.190 nan 8.300 nan 0.000 0.537 52 K N 1.778 122.072 120.400 -0.177 0.000 2.464 52 K HA 0.353 4.673 4.320 -0.000 0.000 0.252 52 K C -2.651 173.648 176.600 -0.501 0.000 1.000 52 K CA -1.787 54.252 56.287 -0.412 0.000 0.951 52 K CB 1.286 33.377 32.500 -0.681 0.000 1.183 52 K HN 0.126 nan 8.250 nan 0.000 0.445 53 P HA 0.014 nan 4.420 nan 0.000 0.269 53 P C -1.063 176.035 177.300 -0.336 0.000 1.215 53 P CA -0.458 62.464 63.100 -0.296 0.000 0.780 53 P CB 0.840 32.418 31.700 -0.204 0.000 0.898 54 V N 2.975 122.596 119.914 -0.487 0.000 2.668 54 V HA 0.384 4.504 4.120 -0.000 0.000 0.304 54 V C -1.310 174.467 176.094 -0.529 0.000 1.071 54 V CA -0.675 61.298 62.300 -0.544 0.000 0.894 54 V CB 1.628 32.885 31.823 -0.944 0.000 1.008 54 V HN 0.352 nan 8.190 nan 0.000 0.425 55 K N 7.568 127.768 120.400 -0.333 0.000 2.425 55 K HA 0.576 4.896 4.320 -0.000 0.000 0.259 55 K C -0.937 175.515 176.600 -0.247 0.000 0.978 55 K CA -0.419 55.705 56.287 -0.271 0.000 0.883 55 K CB 1.897 34.282 32.500 -0.191 0.000 1.110 55 K HN 0.630 nan 8.250 nan 0.000 0.436 56 I N 2.403 122.783 120.570 -0.317 0.000 2.291 56 I HA 0.079 4.249 4.170 -0.000 0.000 0.292 56 I C -0.110 175.808 176.117 -0.332 0.000 1.064 56 I CA -0.231 60.817 61.300 -0.419 0.000 1.269 56 I CB 1.215 38.832 38.000 -0.639 0.000 1.418 56 I HN 0.426 nan 8.210 nan 0.000 0.485 57 S N 7.658 123.229 115.700 -0.215 0.000 2.415 57 S HA 0.456 4.926 4.470 -0.000 0.000 0.313 57 S C 0.016 174.575 174.600 -0.069 0.000 1.067 57 S CA -0.600 57.528 58.200 -0.121 0.000 1.099 57 S CB 0.305 63.471 63.200 -0.056 0.000 0.991 57 S HN 0.374 nan 8.310 nan 0.000 0.491 58 L N 2.689 123.875 121.223 -0.061 0.000 2.371 58 L HA 0.295 4.635 4.340 -0.000 0.000 0.272 58 L C 1.194 178.129 176.870 0.109 0.000 1.124 58 L CA -0.285 54.577 54.840 0.037 0.000 0.816 58 L CB 0.551 42.650 42.059 0.066 0.000 1.129 58 L HN 0.601 nan 8.230 nan 0.000 0.448 59 E N 3.442 123.716 120.200 0.124 0.000 2.148 59 E HA 0.016 4.366 4.350 -0.000 0.000 0.308 59 E C -0.314 176.380 176.600 0.157 0.000 1.278 59 E CA -0.596 55.876 56.400 0.119 0.000 1.368 59 E CB 0.029 29.778 29.700 0.082 0.000 1.229 59 E HN 0.334 nan 8.360 nan 0.000 0.494 60 F N 3.743 123.730 119.950 0.060 0.000 2.637 60 F HA -0.102 4.425 4.527 -0.000 0.000 0.372 60 F C -1.664 174.187 175.800 0.085 0.000 1.107 60 F CA 0.150 58.200 58.000 0.084 0.000 1.325 60 F CB 0.347 39.389 39.000 0.069 0.000 1.016 60 F HN 0.543 nan 8.300 nan 0.000 0.593 61 P HA -0.270 nan 4.420 nan 0.000 0.534 61 P C 1.198 178.403 177.300 -0.159 0.000 0.454 61 P CA 2.459 65.151 63.100 -0.680 0.000 2.504 61 P CB -1.289 30.140 31.700 -0.451 0.000 1.139 62 S N -0.539 115.127 115.700 -0.056 0.000 2.402 62 S HA -0.103 4.367 4.470 -0.000 0.000 0.229 62 S C 0.761 175.402 174.600 0.068 0.000 1.021 62 S CA 1.275 59.502 58.200 0.044 0.000 0.974 62 S CB -0.263 62.945 63.200 0.014 0.000 0.800 62 S HN 0.426 nan 8.310 nan 0.000 0.484 63 E N 0.368 120.605 120.200 0.062 0.000 2.166 63 E HA 0.518 4.868 4.350 -0.000 0.000 0.275 63 E C -1.497 175.183 176.600 0.132 0.000 0.941 63 E CA -1.052 55.346 56.400 -0.004 0.000 0.784 63 E CB 1.019 30.750 29.700 0.052 0.000 1.115 63 E HN 0.565 nan 8.360 nan 0.000 0.399 64 Y N 1.297 121.683 120.300 0.144 0.000 2.581 64 Y HA 0.465 5.015 4.550 0.000 0.000 0.337 64 Y C -0.828 175.185 175.900 0.188 0.000 1.108 64 Y CA -1.353 56.853 58.100 0.176 0.000 1.033 64 Y CB 0.347 38.902 38.460 0.159 0.000 1.318 64 Y HN 0.296 nan 8.280 nan 0.000 0.459 65 I N 2.934 123.728 120.570 0.372 0.000 2.618 65 I HA 0.128 4.298 4.170 -0.000 0.000 0.284 65 I C 1.015 177.346 176.117 0.356 0.000 1.146 65 I CA -0.144 61.361 61.300 0.342 0.000 1.425 65 I CB 1.161 39.404 38.000 0.406 0.000 1.383 65 I HN 0.796 nan 8.210 nan 0.000 0.562 66 V N 1.506 121.578 119.914 0.264 0.000 3.556 66 V HA 0.397 4.517 4.120 -0.000 0.000 0.287 66 V C 0.249 176.451 176.094 0.179 0.000 1.422 66 V CA 0.170 62.611 62.300 0.235 0.000 1.038 66 V CB -0.048 31.883 31.823 0.179 0.000 0.850 66 V HN 0.878 nan 8.190 nan 0.000 0.437 67 E N -0.162 120.149 120.200 0.185 0.000 2.422 67 E HA 0.553 4.903 4.350 -0.000 0.000 0.289 67 E C -2.169 174.503 176.600 0.121 0.000 0.985 67 E CA -0.477 56.004 56.400 0.135 0.000 0.812 67 E CB 2.792 32.541 29.700 0.081 0.000 1.226 67 E HN 0.062 nan 8.360 nan 0.000 0.419 68 V N 3.099 123.069 119.914 0.093 0.000 2.495 68 V HA 0.692 4.812 4.120 -0.000 0.000 0.298 68 V C -0.267 175.805 176.094 -0.037 0.000 1.031 68 V CA -0.269 62.021 62.300 -0.017 0.000 0.871 68 V CB 1.422 33.334 31.823 0.148 0.000 0.988 68 V HN 0.756 nan 8.190 nan 0.000 0.432 69 S N 2.690 118.238 115.700 -0.254 0.000 2.671 69 S HA 1.040 5.510 4.470 -0.000 0.000 0.277 69 S C -0.325 173.768 174.600 -0.846 0.000 1.165 69 S CA -0.086 57.764 58.200 -0.582 0.000 0.822 69 S CB 2.311 65.279 63.200 -0.387 0.000 1.150 69 S HN 1.660 nan 8.310 nan 0.000 0.479 70 G N -0.481 107.505 108.800 -1.356 0.000 2.336 70 G HA2 0.466 4.426 3.960 -0.000 0.000 0.286 70 G HA3 0.466 4.426 3.960 -0.000 0.000 0.286 70 G C -2.614 171.965 174.900 -0.535 0.000 1.269 70 G CA -0.666 44.033 45.100 -0.669 0.000 0.873 70 G HN 0.702 nan 8.290 nan 0.000 0.494 71 Y N -1.151 119.172 120.300 0.039 0.000 2.462 71 Y HA 0.657 5.207 4.550 -0.000 0.000 0.346 71 Y C 0.005 176.089 175.900 0.307 0.000 0.976 71 Y CA -0.794 57.406 58.100 0.166 0.000 1.044 71 Y CB 2.729 41.228 38.460 0.066 0.000 1.230 71 Y HN 0.364 nan 8.280 nan 0.000 0.455 72 V N 2.622 122.763 119.914 0.379 0.000 2.448 72 V HA 0.924 5.044 4.120 -0.000 0.000 0.295 72 V C 0.054 176.266 176.094 0.196 0.000 1.025 72 V CA -0.330 62.127 62.300 0.262 0.000 0.859 72 V CB 1.179 33.108 31.823 0.177 0.000 0.988 72 V HN 0.943 nan 8.190 nan 0.000 0.431 73 G N 3.909 112.802 108.800 0.154 0.000 2.721 73 G HA2 0.565 4.525 3.960 -0.000 0.000 0.296 73 G HA3 0.565 4.525 3.960 -0.000 0.000 0.296 73 G C -1.531 173.412 174.900 0.071 0.000 1.383 73 G CA -0.851 44.311 45.100 0.104 0.000 0.788 73 G HN 0.491 nan 8.290 nan 0.000 0.500 74 K N -0.507 119.918 120.400 0.042 0.000 2.130 74 K HA 0.665 4.985 4.320 -0.000 0.000 0.268 74 K C -1.182 175.404 176.600 -0.023 0.000 0.983 74 K CA -0.621 55.684 56.287 0.031 0.000 0.893 74 K CB 2.337 34.851 32.500 0.024 0.000 1.066 74 K HN 0.179 nan 8.250 nan 0.000 0.450 75 V N 3.263 123.157 119.914 -0.034 0.000 2.532 75 V HA 0.096 4.216 4.120 -0.000 0.000 0.294 75 V C -0.381 175.732 176.094 0.032 0.000 1.036 75 V CA -0.687 61.512 62.300 -0.167 0.000 0.876 75 V CB 1.328 32.777 31.823 -0.624 0.000 1.012 75 V HN 0.903 nan 8.190 nan 0.000 0.432 76 E N 3.303 123.550 120.200 0.079 0.000 2.637 76 E HA -0.275 4.075 4.350 -0.000 0.000 0.265 76 E C 1.248 177.938 176.600 0.149 0.000 1.073 76 E CA 1.115 57.633 56.400 0.196 0.000 0.778 76 E CB -1.431 28.509 29.700 0.398 0.000 1.362 76 E HN 1.745 nan 8.360 nan 0.000 0.413 77 G N -1.078 107.742 108.800 0.032 0.000 2.199 77 G HA2 -0.371 3.589 3.960 -0.000 0.000 0.254 77 G HA3 -0.371 3.589 3.960 -0.000 0.000 0.254 77 G C -0.024 174.772 174.900 -0.173 0.000 0.982 77 G CA 0.545 45.578 45.100 -0.112 0.000 0.632 77 G HN 0.266 nan 8.290 nan 0.000 0.529 78 Y N 1.413 121.759 120.300 0.076 0.000 2.323 78 Y HA 0.574 5.124 4.550 -0.000 0.000 0.331 78 Y C 1.014 176.967 175.900 0.088 0.000 1.092 78 Y CA -0.194 57.971 58.100 0.108 0.000 1.150 78 Y CB 1.524 40.103 38.460 0.198 0.000 1.200 78 Y HN -0.002 nan 8.280 nan 0.000 0.472 79 T N 4.818 119.512 114.554 0.233 0.000 2.737 79 T HA 0.482 4.832 4.350 -0.000 0.000 0.296 79 T C -0.177 174.653 174.700 0.216 0.000 0.922 79 T CA -0.430 61.772 62.100 0.170 0.000 1.079 79 T CB -0.383 68.557 68.868 0.120 0.000 0.892 79 T HN 0.560 nan 8.240 nan 0.000 0.514 80 V N 1.153 121.181 119.914 0.189 0.000 3.182 80 V HA 0.713 4.833 4.120 -0.000 0.000 0.308 80 V C -0.890 175.325 176.094 0.202 0.000 1.240 80 V CA -1.498 60.932 62.300 0.217 0.000 1.063 80 V CB 1.509 33.486 31.823 0.257 0.000 1.076 80 V HN 0.490 nan 8.190 nan 0.000 0.446 81 I N 2.292 123.006 120.570 0.239 0.000 2.347 81 I HA 0.442 4.612 4.170 -0.000 0.000 0.294 81 I C 1.566 177.833 176.117 0.251 0.000 1.090 81 I CA 0.444 61.915 61.300 0.285 0.000 1.314 81 I CB 0.584 38.781 38.000 0.330 0.000 1.423 81 I HN 0.609 nan 8.210 nan 0.000 0.503 82 R N 2.385 123.029 120.500 0.240 0.000 2.210 82 R HA 0.188 4.528 4.340 -0.000 0.000 0.203 82 R C 0.577 177.002 176.300 0.208 0.000 1.010 82 R CA 0.324 56.531 56.100 0.177 0.000 1.008 82 R CB 0.226 30.598 30.300 0.120 0.000 0.923 82 R HN 0.583 nan 8.270 nan 0.000 0.469 83 S N -0.173 115.683 115.700 0.260 0.000 2.579 83 S HA 0.636 5.106 4.470 -0.000 0.000 0.272 83 S C -1.644 173.078 174.600 0.203 0.000 1.141 83 S CA -0.748 57.584 58.200 0.219 0.000 0.843 83 S CB 1.314 64.616 63.200 0.169 0.000 1.122 83 S HN 0.054 nan 8.310 nan 0.000 0.468 84 L N 1.930 123.237 121.223 0.140 0.000 2.466 84 L HA 0.632 4.972 4.340 -0.000 0.000 0.258 84 L C -1.095 175.803 176.870 0.047 0.000 0.973 84 L CA -0.600 54.246 54.840 0.011 0.000 0.826 84 L CB 2.804 44.784 42.059 -0.131 0.000 1.372 84 L HN 0.659 nan 8.230 nan 0.000 0.409 85 T N 1.698 116.169 114.554 -0.139 0.000 3.011 85 T HA 0.561 4.911 4.350 -0.000 0.000 0.303 85 T C -1.097 173.529 174.700 -0.123 0.000 0.997 85 T CA -0.365 61.724 62.100 -0.018 0.000 1.007 85 T CB 0.909 69.743 68.868 -0.057 0.000 1.017 85 T HN 0.116 nan 8.240 nan 0.000 0.443 86 F N 2.721 122.814 119.950 0.238 0.000 2.402 86 F HA 0.519 5.046 4.527 -0.000 0.000 0.355 86 F C 0.506 176.477 175.800 0.284 0.000 1.123 86 F CA -0.907 57.243 58.000 0.250 0.000 1.021 86 F CB 1.508 40.660 39.000 0.254 0.000 1.160 86 F HN 0.221 nan 8.300 nan 0.000 0.451 87 K N 3.019 123.619 120.400 0.333 0.000 2.235 87 K HA 0.527 4.847 4.320 -0.000 0.000 0.266 87 K C -0.223 176.520 176.600 0.238 0.000 0.980 87 K CA -0.375 56.053 56.287 0.235 0.000 0.849 87 K CB 1.208 33.781 32.500 0.120 0.000 1.098 87 K HN 0.783 nan 8.250 nan 0.000 0.445 88 T N -0.311 114.367 114.554 0.207 0.000 2.870 88 T HA 0.190 4.540 4.350 -0.000 0.000 0.277 88 T C 1.110 175.796 174.700 -0.023 0.000 1.000 88 T CA -0.721 61.447 62.100 0.113 0.000 0.982 88 T CB 0.822 69.788 68.868 0.164 0.000 1.249 88 T HN 0.670 nan 8.240 nan 0.000 0.589 89 N N 0.195 118.769 118.700 -0.210 0.000 2.515 89 N HA -0.037 4.703 4.740 -0.000 0.000 0.185 89 N C 0.962 176.398 175.510 -0.124 0.000 1.109 89 N CA 0.344 53.264 53.050 -0.217 0.000 0.903 89 N CB -0.092 38.116 38.487 -0.466 0.000 0.969 89 N HN 0.414 nan 8.380 nan 0.000 0.450 90 K N -0.069 120.279 120.400 -0.087 0.000 2.329 90 K HA 0.124 4.444 4.320 -0.000 0.000 0.198 90 K C 0.933 177.503 176.600 -0.050 0.000 1.085 90 K CA 0.621 56.879 56.287 -0.049 0.000 0.961 90 K CB 0.586 33.074 32.500 -0.019 0.000 0.971 90 K HN 0.640 nan 8.250 nan 0.000 0.502 91 Q N -1.075 118.693 119.800 -0.054 0.000 2.738 91 Q HA 0.326 4.666 4.340 -0.000 0.000 0.301 91 Q C -1.408 174.499 176.000 -0.155 0.000 0.901 91 Q CA -0.756 54.962 55.803 -0.141 0.000 0.756 91 Q CB 1.118 29.701 28.738 -0.257 0.000 1.463 91 Q HN -0.198 nan 8.270 nan 0.000 0.432 92 T N 1.581 116.009 114.554 -0.211 0.000 2.779 92 T HA 0.425 4.775 4.350 -0.000 0.000 0.280 92 T C -1.378 173.180 174.700 -0.238 0.000 0.987 92 T CA -0.271 61.762 62.100 -0.110 0.000 0.966 92 T CB 0.169 69.006 68.868 -0.052 0.000 0.933 92 T HN 0.360 nan 8.240 nan 0.000 0.442 93 Y N 2.413 122.811 120.300 0.162 0.000 2.714 93 Y HA 0.406 4.956 4.550 0.000 0.000 0.333 93 Y C 1.608 177.550 175.900 0.070 0.000 1.220 93 Y CA -0.629 57.612 58.100 0.235 0.000 1.513 93 Y CB -0.227 38.485 38.460 0.420 0.000 1.435 93 Y HN 0.925 nan 8.280 nan 0.000 0.489 94 G N 3.828 112.562 108.800 -0.110 0.000 3.377 94 G HA2 -0.131 3.829 3.960 -0.000 0.000 0.230 94 G HA3 -0.131 3.829 3.960 -0.000 0.000 0.230 94 G C -2.502 172.036 174.900 -0.604 0.000 1.240 94 G CA -1.011 43.908 45.100 -0.301 0.000 0.860 94 G HN 0.334 nan 8.290 nan 0.000 0.585 95 P HA 0.072 nan 4.420 nan 0.000 0.260 95 P C -0.878 176.112 177.300 -0.516 0.000 1.172 95 P CA 0.856 63.768 63.100 -0.314 0.000 0.760 95 P CB 0.076 31.672 31.700 -0.173 0.000 0.773 96 Y N 2.560 122.800 120.300 -0.099 0.000 2.350 96 Y HA 0.607 5.157 4.550 -0.000 0.000 0.338 96 Y C 1.172 176.930 175.900 -0.237 0.000 0.961 96 Y CA 0.007 57.850 58.100 -0.428 0.000 1.100 96 Y CB 2.009 40.215 38.460 -0.423 0.000 1.179 96 Y HN 0.754 nan 8.280 nan 0.000 0.454 97 G N 0.502 109.256 108.800 -0.076 0.000 2.428 97 G HA2 -0.088 3.872 3.960 -0.000 0.000 0.202 97 G HA3 -0.088 3.872 3.960 -0.000 0.000 0.202 97 G C -1.811 173.146 174.900 0.095 0.000 1.247 97 G CA -0.949 44.262 45.100 0.186 0.000 1.020 97 G HN 0.548 nan 8.290 nan 0.000 0.529 98 V N 1.576 121.539 119.914 0.081 0.000 2.334 98 V HA 0.480 4.600 4.120 -0.000 0.000 0.267 98 V C 1.373 177.397 176.094 -0.117 0.000 1.040 98 V CA 0.557 62.850 62.300 -0.011 0.000 0.866 98 V CB 0.801 32.622 31.823 -0.003 0.000 1.019 98 V HN 1.434 nan 8.190 nan 0.000 0.468 99 T N 1.097 115.491 114.554 -0.266 0.000 4.029 99 T HA 0.209 4.559 4.350 -0.000 0.000 0.226 99 T C 0.238 174.344 174.700 -0.991 0.000 0.838 99 T CA -0.386 61.282 62.100 -0.719 0.000 0.907 99 T CB -0.955 67.567 68.868 -0.575 0.000 1.296 99 T HN 0.514 nan 8.240 nan 0.000 0.711 100 N N 0.719 119.097 118.700 -0.536 0.000 2.295 100 N HA 0.700 5.440 4.740 -0.000 0.000 0.293 100 N C 0.339 175.876 175.510 0.045 0.000 1.040 100 N CA -0.038 52.858 53.050 -0.256 0.000 0.840 100 N CB 2.175 40.590 38.487 -0.119 0.000 1.468 100 N HN 0.628 nan 8.380 nan 0.000 0.478 101 G N 0.327 109.254 108.800 0.212 0.000 2.236 101 G HA2 -0.123 3.837 3.960 -0.000 0.000 0.231 101 G HA3 -0.123 3.837 3.960 -0.000 0.000 0.231 101 G C -1.364 173.729 174.900 0.321 0.000 1.334 101 G CA -0.739 44.517 45.100 0.259 0.000 1.137 101 G HN 0.408 nan 8.290 nan 0.000 0.482 102 T N 3.731 118.410 114.554 0.208 0.000 2.743 102 T HA 0.615 4.965 4.350 -0.000 0.000 0.293 102 T C -2.440 172.218 174.700 -0.070 0.000 0.945 102 T CA -0.485 61.664 62.100 0.082 0.000 1.030 102 T CB 1.633 70.540 68.868 0.065 0.000 0.912 102 T HN 0.397 nan 8.240 nan 0.000 0.483 103 P HA 0.453 nan 4.420 nan 0.000 0.274 103 P C -0.921 176.248 177.300 -0.218 0.000 1.231 103 P CA -0.557 62.148 63.100 -0.657 0.000 0.790 103 P CB 0.358 31.661 31.700 -0.662 0.000 0.951 104 F N -1.252 118.528 119.950 -0.283 0.000 2.601 104 F HA 0.799 5.326 4.527 0.000 0.000 0.309 104 F C -1.165 174.561 175.800 -0.123 0.000 1.089 104 F CA -1.062 56.845 58.000 -0.155 0.000 0.940 104 F CB 1.458 40.389 39.000 -0.114 0.000 1.273 104 F HN 0.351 nan 8.300 nan 0.000 0.450 105 S N 3.070 118.792 115.700 0.037 0.000 2.533 105 S HA 0.744 5.214 4.470 -0.000 0.000 0.271 105 S C -2.054 172.601 174.600 0.093 0.000 1.143 105 S CA -0.712 57.469 58.200 -0.032 0.000 0.891 105 S CB 1.817 64.957 63.200 -0.099 0.000 1.105 105 S HN 1.305 nan 8.310 nan 0.000 0.468 106 L N 2.410 123.697 121.223 0.108 0.000 2.462 106 L HA 0.619 4.959 4.340 -0.000 0.000 0.255 106 L C -3.062 173.861 176.870 0.088 0.000 1.076 106 L CA -1.574 53.330 54.840 0.107 0.000 0.920 106 L CB 1.201 43.349 42.059 0.148 0.000 1.214 106 L HN 0.459 nan 8.230 nan 0.000 0.472 107 P HA 0.396 nan 4.420 nan 0.000 0.284 107 P C -0.844 176.500 177.300 0.074 0.000 1.253 107 P CA 0.039 63.178 63.100 0.064 0.000 0.800 107 P CB 1.055 32.780 31.700 0.042 0.000 0.961 108 I N 2.395 123.023 120.570 0.096 0.000 2.390 108 I HA 0.224 4.394 4.170 -0.000 0.000 0.283 108 I C 1.395 177.569 176.117 0.094 0.000 1.016 108 I CA -0.205 61.152 61.300 0.096 0.000 1.151 108 I CB 1.525 39.599 38.000 0.124 0.000 1.293 108 I HN 0.426 nan 8.210 nan 0.000 0.458 109 E N 4.157 124.398 120.200 0.068 0.000 2.112 109 E HA -0.075 4.275 4.350 -0.000 0.000 0.190 109 E C 0.196 176.833 176.600 0.062 0.000 0.979 109 E CA 0.806 57.243 56.400 0.062 0.000 0.814 109 E CB 0.412 30.138 29.700 0.042 0.000 0.762 109 E HN 0.607 nan 8.360 nan 0.000 0.460 110 N N -1.131 117.598 118.700 0.048 0.000 2.493 110 N HA 0.413 5.153 4.740 -0.000 0.000 0.279 110 N C -1.138 174.384 175.510 0.020 0.000 1.082 110 N CA 0.507 53.574 53.050 0.030 0.000 0.963 110 N CB 1.934 40.432 38.487 0.018 0.000 1.627 110 N HN 0.221 nan 8.380 nan 0.000 0.499 111 G N 0.784 109.584 108.800 0.000 0.000 2.353 111 G HA2 0.199 4.159 3.960 -0.000 0.000 0.424 111 G HA3 0.199 4.159 3.960 -0.000 0.000 0.424 111 G C -2.194 172.710 174.900 0.006 0.000 1.320 111 G CA -0.860 44.241 45.100 0.001 0.000 0.995 111 G HN 0.532 nan 8.290 nan 0.000 0.580 112 L N -0.278 120.960 121.223 0.026 0.000 2.409 112 L HA 0.613 4.953 4.340 -0.000 0.000 0.262 112 L C 0.179 177.104 176.870 0.091 0.000 0.992 112 L CA -0.998 53.880 54.840 0.063 0.000 0.817 112 L CB 2.351 44.437 42.059 0.046 0.000 1.350 112 L HN 0.561 nan 8.230 nan 0.000 0.411 113 I N 2.668 123.314 120.570 0.127 0.000 2.471 113 I HA 0.079 4.249 4.170 -0.000 0.000 0.286 113 I C 0.789 176.976 176.117 0.116 0.000 1.079 113 I CA -0.072 61.280 61.300 0.086 0.000 1.398 113 I CB 1.221 39.272 38.000 0.085 0.000 1.403 113 I HN 0.469 nan 8.210 nan 0.000 0.530 114 V N 2.496 122.464 119.914 0.091 0.000 3.166 114 V HA 0.700 4.820 4.120 -0.000 0.000 0.332 114 V C 0.233 176.354 176.094 0.044 0.000 1.434 114 V CA 0.034 62.403 62.300 0.116 0.000 1.121 114 V CB 0.070 31.931 31.823 0.065 0.000 1.062 114 V HN 0.869 nan 8.190 nan 0.000 0.489 115 G N -0.166 108.655 108.800 0.035 0.000 2.377 115 G HA2 0.556 4.516 3.960 -0.000 0.000 0.297 115 G HA3 0.556 4.516 3.960 -0.000 0.000 0.297 115 G C -1.833 173.107 174.900 0.066 0.000 1.547 115 G CA -0.571 44.518 45.100 -0.019 0.000 0.833 115 G HN 0.116 nan 8.290 nan 0.000 0.583 116 F N 0.413 120.638 119.950 0.458 0.000 2.588 116 F HA 0.820 5.347 4.527 -0.000 0.000 0.314 116 F C 0.433 176.474 175.800 0.403 0.000 1.069 116 F CA -0.670 57.629 58.000 0.497 0.000 0.931 116 F CB 3.025 42.322 39.000 0.495 0.000 1.260 116 F HN 0.734 nan 8.300 nan 0.000 0.465 117 K N 0.414 121.026 120.400 0.352 0.000 2.548 117 K HA 0.961 5.281 4.320 -0.000 0.000 0.282 117 K C -0.771 175.407 176.600 -0.703 0.000 1.006 117 K CA -0.973 55.134 56.287 -0.301 0.000 0.892 117 K CB 2.477 34.981 32.500 0.007 0.000 1.499 117 K HN 0.900 nan 8.250 nan 0.000 0.433 118 G N -0.073 107.972 108.800 -1.259 0.000 2.491 118 G HA2 0.305 4.265 3.960 -0.000 0.000 0.183 118 G HA3 0.305 4.265 3.960 -0.000 0.000 0.183 118 G C -1.621 172.782 174.900 -0.828 0.000 1.221 118 G CA -0.047 44.567 45.100 -0.810 0.000 0.996 118 G HN 0.831 nan 8.290 nan 0.000 0.474 119 S N -0.955 114.355 115.700 -0.650 0.000 2.535 119 S HA 0.742 5.212 4.470 -0.000 0.000 0.272 119 S C -1.650 172.863 174.600 -0.145 0.000 1.149 119 S CA -0.614 57.360 58.200 -0.377 0.000 0.888 119 S CB 1.165 63.937 63.200 -0.714 0.000 1.110 119 S HN 0.896 nan 8.310 nan 0.000 0.463 120 I N 3.600 124.135 120.570 -0.058 0.000 2.571 120 I HA 0.511 4.681 4.170 -0.000 0.000 0.289 120 I C 0.744 176.618 176.117 -0.405 0.000 1.115 120 I CA -0.734 60.476 61.300 -0.150 0.000 1.045 120 I CB 2.034 39.965 38.000 -0.115 0.000 1.238 120 I HN 0.804 nan 8.210 nan 0.000 0.424 121 G N 3.321 111.783 108.800 -0.564 0.000 2.887 121 G HA2 0.079 4.039 3.960 -0.000 0.000 0.210 121 G HA3 0.079 4.039 3.960 -0.000 0.000 0.210 121 G C 0.361 174.630 174.900 -1.052 0.000 1.964 121 G CA 0.440 44.792 45.100 -1.246 0.000 0.738 121 G HN 0.440 nan 8.290 nan 0.000 0.790 122 Y N -0.523 119.246 120.300 -0.885 0.000 2.337 122 Y HA 0.255 4.805 4.550 -0.000 0.000 0.293 122 Y C 0.792 176.118 175.900 -0.956 0.000 1.123 122 Y CA -0.102 57.413 58.100 -0.976 0.000 1.201 122 Y CB 0.273 37.757 38.460 -1.627 0.000 1.011 122 Y HN 0.167 nan 8.280 nan 0.000 0.545 123 W N -1.711 119.637 121.300 0.080 0.000 3.040 123 W HA 0.352 5.012 4.660 -0.000 0.000 0.344 123 W C -1.082 175.421 176.519 -0.027 0.000 1.201 123 W CA -1.773 55.611 57.345 0.065 0.000 1.119 123 W CB 0.628 30.191 29.460 0.171 0.000 1.478 123 W HN -0.491 nan 8.180 nan 0.000 0.586 124 L N 3.095 124.459 121.223 0.236 0.000 2.638 124 L HA 0.030 4.370 4.340 -0.000 0.000 0.273 124 L C 1.076 178.047 176.870 0.169 0.000 1.147 124 L CA 0.895 55.816 54.840 0.135 0.000 0.941 124 L CB -0.355 41.781 42.059 0.128 0.000 1.251 124 L HN 0.247 nan 8.230 nan 0.000 0.479 125 D N 4.606 125.046 120.400 0.066 0.000 2.097 125 D HA -0.092 4.548 4.640 -0.000 0.000 0.197 125 D C -0.225 176.215 176.300 0.233 0.000 0.984 125 D CA 2.002 56.079 54.000 0.128 0.000 0.826 125 D CB 0.016 40.844 40.800 0.046 0.000 0.973 125 D HN 0.654 nan 8.370 nan 0.000 0.460 126 Y N -1.855 118.536 120.300 0.152 0.000 2.774 126 Y HA 0.452 5.002 4.550 -0.000 0.000 0.346 126 Y C -1.523 174.498 175.900 0.202 0.000 1.222 126 Y CA -2.046 56.117 58.100 0.104 0.000 1.088 126 Y CB 0.471 38.922 38.460 -0.016 0.000 1.354 126 Y HN -0.115 nan 8.280 nan 0.000 0.455 127 F N -0.965 119.067 119.950 0.137 0.000 2.693 127 F HA 0.909 5.436 4.527 -0.000 0.000 0.309 127 F C -1.564 174.284 175.800 0.080 0.000 1.129 127 F CA -0.972 57.076 58.000 0.080 0.000 0.948 127 F CB 1.800 40.882 39.000 0.137 0.000 1.315 127 F HN 0.589 nan 8.300 nan 0.000 0.447 128 S N 1.663 117.460 115.700 0.162 0.000 2.632 128 S HA 0.798 5.268 4.470 -0.000 0.000 0.289 128 S C -1.155 173.568 174.600 0.206 0.000 1.115 128 S CA -0.807 57.393 58.200 0.001 0.000 0.889 128 S CB 1.950 65.110 63.200 -0.067 0.000 1.116 128 S HN 0.617 nan 8.310 nan 0.000 0.486 129 I N 1.876 122.486 120.570 0.066 0.000 2.498 129 I HA 0.358 4.528 4.170 -0.000 0.000 0.290 129 I C -1.447 174.675 176.117 0.009 0.000 1.032 129 I CA -0.690 60.641 61.300 0.052 0.000 1.073 129 I CB 1.461 39.492 38.000 0.051 0.000 1.251 129 I HN 0.566 nan 8.210 nan 0.000 0.426 130 Y N 6.132 126.366 120.300 -0.110 0.000 2.336 130 Y HA 0.456 5.006 4.550 -0.000 0.000 0.335 130 Y C 0.013 175.875 175.900 -0.064 0.000 1.046 130 Y CA -0.121 57.935 58.100 -0.074 0.000 1.198 130 Y CB 0.765 39.184 38.460 -0.068 0.000 1.182 130 Y HN 0.262 nan 8.280 nan 0.000 0.502 131 L N 2.721 123.993 121.223 0.082 0.000 2.342 131 L HA 0.770 5.110 4.340 -0.000 0.000 0.271 131 L C -0.149 176.751 176.870 0.051 0.000 1.008 131 L CA -0.728 54.146 54.840 0.056 0.000 0.818 131 L CB 2.114 44.190 42.059 0.027 0.000 1.296 131 L HN 0.619 nan 8.230 nan 0.000 0.427 132 S N 1.182 116.908 115.700 0.043 0.000 2.578 132 S HA 0.584 5.054 4.470 -0.000 0.000 0.272 132 S C -1.059 173.552 174.600 0.019 0.000 1.145 132 S CA -0.663 57.554 58.200 0.029 0.000 0.835 132 S CB 1.133 64.353 63.200 0.033 0.000 1.104 132 S HN 0.478 nan 8.310 nan 0.000 0.458 133 L N 0.000 121.228 121.223 0.008 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.838 54.840 -0.003 0.000 0.813 133 L CB 0.000 42.056 42.059 -0.006 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502