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 3llz_1_A 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 3.958 3.960 -0.004 0.000 0.244 1 G C 0.000 174.948 174.900 0.080 0.000 0.946 1 G CA 0.000 45.032 45.100 -0.114 0.000 0.502 2 V N 1.739 121.740 119.914 0.146 0.000 2.455 2 V HA 0.454 4.572 4.120 -0.004 0.000 0.273 2 V C 1.145 177.330 176.094 0.152 0.000 1.045 2 V CA 0.167 62.587 62.300 0.200 0.000 0.976 2 V CB 0.702 32.689 31.823 0.273 0.000 0.993 2 V HN 1.058 nan 8.190 nan 0.000 0.475 3 T N 3.471 118.100 114.554 0.125 0.000 2.899 3 T HA 0.625 4.973 4.350 -0.004 0.000 0.295 3 T C -0.606 174.191 174.700 0.162 0.000 1.033 3 T CA -0.331 61.815 62.100 0.077 0.000 1.084 3 T CB 0.805 69.713 68.868 0.066 0.000 0.979 3 T HN 0.616 nan 8.240 nan 0.000 0.532 4 F N -1.206 118.714 119.950 -0.051 0.000 2.645 4 F HA 0.794 5.319 4.527 -0.004 0.000 0.310 4 F C -1.525 174.263 175.800 -0.019 0.000 1.102 4 F CA -1.313 56.633 58.000 -0.090 0.000 0.952 4 F CB 1.927 40.639 39.000 -0.481 0.000 1.326 4 F HN 0.548 nan 8.300 nan 0.000 0.456 5 D N 1.534 122.036 120.400 0.171 0.000 2.354 5 D HA 0.192 4.829 4.640 -0.004 0.000 0.230 5 D C -0.470 176.005 176.300 0.292 0.000 1.361 5 D CA -0.207 53.884 54.000 0.151 0.000 0.992 5 D CB 1.106 41.976 40.800 0.117 0.000 1.409 5 D HN 0.603 nan 8.370 nan 0.000 0.573 6 D N 2.010 122.657 120.400 0.411 0.000 2.219 6 D HA 0.159 4.797 4.640 -0.004 0.000 0.205 6 D C 1.412 177.775 176.300 0.105 0.000 0.970 6 D CA 1.581 55.820 54.000 0.398 0.000 0.851 6 D CB 0.079 41.226 40.800 0.579 0.000 0.943 6 D HN 0.767 nan 8.370 nan 0.000 0.488 7 G N 0.106 108.790 108.800 -0.194 0.000 2.615 7 G HA2 0.083 4.041 3.960 -0.004 0.000 0.218 7 G HA3 0.083 4.041 3.960 -0.004 0.000 0.218 7 G C -0.463 173.735 174.900 -1.170 0.000 1.339 7 G CA -0.271 44.451 45.100 -0.630 0.000 0.884 7 G HN 0.548 nan 8.290 nan 0.000 0.559 8 A N -0.829 121.352 122.820 -1.066 0.000 2.325 8 A HA 0.963 5.281 4.320 -0.004 0.000 0.333 8 A C -0.600 176.353 177.584 -1.053 0.000 1.155 8 A CA -0.167 51.362 52.037 -0.846 0.000 0.814 8 A CB 1.115 19.871 19.000 -0.406 0.000 1.206 8 A HN 1.385 nan 8.150 nan 0.000 0.482 9 Y N -0.841 119.209 120.300 -0.417 0.000 3.175 9 Y HA 0.495 5.044 4.550 -0.001 0.000 0.294 9 Y C 1.569 177.390 175.900 -0.132 0.000 1.750 9 Y CA 0.177 58.086 58.100 -0.319 0.000 1.054 9 Y CB 0.958 39.177 38.460 -0.403 0.000 1.465 9 Y HN 0.591 nan 8.280 nan 0.000 0.535 10 T N -2.038 112.593 114.554 0.128 0.000 3.092 10 T HA 0.650 4.998 4.350 -0.004 0.000 0.258 10 T C 0.269 175.079 174.700 0.185 0.000 1.031 10 T CA 0.258 62.429 62.100 0.118 0.000 0.925 10 T CB -0.291 68.642 68.868 0.107 0.000 1.036 10 T HN 1.091 nan 8.240 nan 0.000 0.544 11 G N 0.700 109.617 108.800 0.195 0.000 2.324 11 G HA2 0.437 4.394 3.960 -0.004 0.000 0.293 11 G HA3 0.437 4.394 3.960 -0.004 0.000 0.293 11 G C -2.164 172.825 174.900 0.149 0.000 1.297 11 G CA -1.091 44.143 45.100 0.222 0.000 0.853 11 G HN 0.328 nan 8.290 nan 0.000 0.535 12 I N 0.243 120.887 120.570 0.124 0.000 2.465 12 I HA 0.477 4.645 4.170 -0.004 0.000 0.291 12 I C 0.983 177.050 176.117 -0.082 0.000 1.014 12 I CA -0.792 60.517 61.300 0.016 0.000 1.093 12 I CB 2.441 40.507 38.000 0.109 0.000 1.267 12 I HN 0.628 nan 8.210 nan 0.000 0.431 13 R N 2.503 122.876 120.500 -0.211 0.000 2.191 13 R HA 0.261 4.598 4.340 -0.004 0.000 0.196 13 R C 0.142 176.360 176.300 -0.138 0.000 0.991 13 R CA 0.315 56.314 56.100 -0.168 0.000 1.075 13 R CB 0.811 30.969 30.300 -0.237 0.000 1.040 13 R HN 0.608 nan 8.270 nan 0.000 0.526 14 E N 0.312 120.382 120.200 -0.215 0.000 2.372 14 E HA 0.362 4.710 4.350 -0.004 0.000 0.279 14 E C -1.595 174.816 176.600 -0.315 0.000 0.946 14 E CA -0.500 55.757 56.400 -0.239 0.000 0.769 14 E CB 1.897 31.476 29.700 -0.202 0.000 1.230 14 E HN -0.038 nan 8.360 nan 0.000 0.442 15 I N 3.459 123.825 120.570 -0.341 0.000 2.468 15 I HA 0.376 4.544 4.170 -0.004 0.000 0.285 15 I C -0.990 174.963 176.117 -0.273 0.000 1.039 15 I CA -0.961 60.114 61.300 -0.376 0.000 1.074 15 I CB 1.638 39.304 38.000 -0.557 0.000 1.228 15 I HN 0.323 nan 8.210 nan 0.000 0.436 16 N N 7.693 126.258 118.700 -0.225 0.000 2.342 16 N HA 0.686 5.424 4.740 -0.004 0.000 0.293 16 N C -1.032 174.423 175.510 -0.090 0.000 1.026 16 N CA -0.316 52.606 53.050 -0.214 0.000 0.857 16 N CB 2.368 40.724 38.487 -0.218 0.000 1.256 16 N HN 0.499 nan 8.380 nan 0.000 0.484 17 F N -1.525 118.275 119.950 -0.250 0.000 2.686 17 F HA 0.586 5.111 4.527 -0.003 0.000 0.311 17 F C -0.647 175.066 175.800 -0.143 0.000 1.128 17 F CA -1.099 56.772 58.000 -0.214 0.000 0.946 17 F CB 1.334 40.213 39.000 -0.201 0.000 1.336 17 F HN 0.134 nan 8.300 nan 0.000 0.457 18 E N 0.683 120.886 120.200 0.005 0.000 2.227 18 E HA 0.554 4.901 4.350 -0.004 0.000 0.268 18 E C -1.823 174.884 176.600 0.178 0.000 0.990 18 E CA -0.984 55.351 56.400 -0.108 0.000 0.856 18 E CB 2.459 31.894 29.700 -0.442 0.000 1.159 18 E HN 0.680 nan 8.360 nan 0.000 0.401 19 Y N -0.850 119.569 120.300 0.199 0.000 2.581 19 Y HA 0.525 5.073 4.550 -0.004 0.000 0.337 19 Y C -1.466 174.731 175.900 0.494 0.000 1.108 19 Y CA -1.253 57.075 58.100 0.380 0.000 1.033 19 Y CB 1.443 40.116 38.460 0.355 0.000 1.318 19 Y HN 0.326 nan 8.280 nan 0.000 0.459 20 N N 1.319 120.359 118.700 0.568 0.000 2.461 20 N HA 0.199 4.937 4.740 -0.004 0.000 0.284 20 N C -0.488 175.202 175.510 0.300 0.000 1.049 20 N CA -0.284 52.951 53.050 0.309 0.000 0.889 20 N CB 2.190 40.800 38.487 0.205 0.000 1.365 20 N HN 0.809 nan 8.380 nan 0.000 0.499 21 S N 1.829 117.694 115.700 0.274 0.000 2.493 21 S HA -0.079 4.388 4.470 -0.004 0.000 0.243 21 S C 1.008 175.677 174.600 0.114 0.000 0.991 21 S CA 0.904 59.234 58.200 0.217 0.000 0.957 21 S CB 0.176 63.488 63.200 0.187 0.000 0.756 21 S HN 0.601 nan 8.310 nan 0.000 0.521 22 E N 0.088 120.340 120.200 0.087 0.000 2.413 22 E HA 0.071 4.418 4.350 -0.004 0.000 0.203 22 E C 1.866 178.466 176.600 0.000 0.000 0.957 22 E CA 0.980 57.402 56.400 0.036 0.000 0.950 22 E CB 0.095 29.811 29.700 0.026 0.000 0.957 22 E HN 0.692 nan 8.360 nan 0.000 0.497 23 T N -1.504 113.056 114.554 0.010 0.000 3.330 23 T HA 0.709 5.056 4.350 -0.004 0.000 0.185 23 T C 0.762 175.378 174.700 -0.140 0.000 0.874 23 T CA 0.366 62.385 62.100 -0.136 0.000 1.268 23 T CB 0.400 69.172 68.868 -0.161 0.000 1.866 23 T HN 0.101 nan 8.240 nan 0.000 0.395 24 A N -0.225 122.575 122.820 -0.034 0.000 2.588 24 A HA 0.643 4.961 4.320 -0.004 0.000 0.309 24 A C -1.411 176.421 177.584 0.413 0.000 1.173 24 A CA -0.884 51.217 52.037 0.108 0.000 0.631 24 A CB 0.132 19.077 19.000 -0.091 0.000 1.364 24 A HN 0.496 nan 8.150 nan 0.000 0.526 25 I N 1.429 122.213 120.570 0.358 0.000 2.634 25 I HA 0.366 4.534 4.170 -0.004 0.000 0.284 25 I C 1.231 177.487 176.117 0.232 0.000 1.124 25 I CA 0.958 62.453 61.300 0.325 0.000 1.417 25 I CB 0.236 38.358 38.000 0.204 0.000 1.396 25 I HN 0.861 nan 8.210 nan 0.000 0.571 26 G N 4.202 112.891 108.800 -0.185 0.000 3.365 26 G HA2 0.526 4.484 3.960 -0.004 0.000 0.185 26 G HA3 0.526 4.484 3.960 -0.004 0.000 0.185 26 G C 0.289 174.966 174.900 -0.373 0.000 1.565 26 G CA -0.073 44.599 45.100 -0.712 0.000 0.984 26 G HN 0.742 nan 8.290 nan 0.000 0.604 27 G N -1.055 107.483 108.800 -0.437 0.000 2.599 27 G HA2 0.576 4.534 3.960 -0.004 0.000 0.264 27 G HA3 0.576 4.534 3.960 -0.004 0.000 0.264 27 G C -0.806 173.995 174.900 -0.166 0.000 1.200 27 G CA 0.343 45.297 45.100 -0.242 0.000 0.896 27 G HN 1.286 nan 8.290 nan 0.000 0.536 28 L N -2.393 118.727 121.223 -0.173 0.000 2.556 28 L HA 0.850 5.188 4.340 -0.004 0.000 0.257 28 L C -0.709 176.026 176.870 -0.225 0.000 0.955 28 L CA -1.198 53.545 54.840 -0.161 0.000 0.850 28 L CB 2.308 44.257 42.059 -0.184 0.000 1.398 28 L HN 0.624 nan 8.230 nan 0.000 0.412 29 R N 1.796 122.158 120.500 -0.230 0.000 2.515 29 R HA 0.825 5.163 4.340 -0.004 0.000 0.291 29 R C -1.955 174.178 176.300 -0.280 0.000 1.046 29 R CA -0.586 55.353 56.100 -0.267 0.000 0.914 29 R CB 2.290 32.432 30.300 -0.262 0.000 1.191 29 R HN 0.695 nan 8.270 nan 0.000 0.435 30 V N 2.955 122.690 119.914 -0.298 0.000 2.483 30 V HA 0.417 4.534 4.120 -0.004 0.000 0.295 30 V C -0.039 175.748 176.094 -0.511 0.000 1.035 30 V CA -0.550 61.463 62.300 -0.478 0.000 0.896 30 V CB 1.995 33.411 31.823 -0.679 0.000 0.986 30 V HN 0.746 nan 8.190 nan 0.000 0.447 31 T N 4.855 119.120 114.554 -0.483 0.000 2.770 31 T HA 0.549 4.897 4.350 -0.004 0.000 0.297 31 T C -0.639 173.810 174.700 -0.418 0.000 0.997 31 T CA -0.021 61.875 62.100 -0.340 0.000 0.949 31 T CB 0.036 68.764 68.868 -0.234 0.000 0.941 31 T HN 0.411 nan 8.240 nan 0.000 0.457 32 Y N 1.469 121.647 120.300 -0.202 0.000 2.408 32 Y HA 0.444 4.993 4.550 -0.001 0.000 0.324 32 Y C 0.788 176.554 175.900 -0.224 0.000 1.302 32 Y CA -1.153 56.791 58.100 -0.260 0.000 1.384 32 Y CB 0.751 38.862 38.460 -0.582 0.000 1.367 32 Y HN 0.527 nan 8.280 nan 0.000 0.525 33 D N 0.557 120.906 120.400 -0.084 0.000 2.193 33 D HA 0.405 5.043 4.640 -0.004 0.000 0.244 33 D C -1.745 174.569 176.300 0.023 0.000 1.064 33 D CA -0.436 53.427 54.000 -0.229 0.000 0.845 33 D CB 0.967 41.331 40.800 -0.726 0.000 1.148 33 D HN 0.328 nan 8.370 nan 0.000 0.464 34 L N 4.057 125.326 121.223 0.076 0.000 2.401 34 L HA 0.443 4.780 4.340 -0.004 0.000 0.263 34 L C -0.737 176.184 176.870 0.084 0.000 1.004 34 L CA -0.311 54.590 54.840 0.102 0.000 0.881 34 L CB -0.034 42.099 42.059 0.123 0.000 1.219 34 L HN 0.709 nan 8.230 nan 0.000 0.441 35 N N 3.899 122.646 118.700 0.078 0.000 2.725 35 N HA -0.190 4.547 4.740 -0.004 0.000 0.251 35 N C 0.975 176.548 175.510 0.104 0.000 1.031 35 N CA 0.866 53.965 53.050 0.083 0.000 0.720 35 N CB -1.048 37.471 38.487 0.054 0.000 0.930 35 N HN 1.175 nan 8.380 nan 0.000 0.543 36 G N -1.781 107.103 108.800 0.141 0.000 2.217 36 G HA2 -0.342 3.616 3.960 -0.004 0.000 0.246 36 G HA3 -0.342 3.616 3.960 -0.004 0.000 0.246 36 G C 0.070 175.042 174.900 0.119 0.000 0.990 36 G CA 0.530 45.730 45.100 0.167 0.000 0.627 36 G HN 0.375 nan 8.290 nan 0.000 0.522 37 M N 0.918 120.571 119.600 0.088 0.000 2.404 37 M HA 0.461 4.939 4.480 -0.004 0.000 0.338 37 M C -2.751 173.584 176.300 0.058 0.000 1.150 37 M CA -2.050 53.295 55.300 0.076 0.000 1.016 37 M CB 1.879 34.536 32.600 0.096 0.000 1.672 37 M HN -0.157 nan 8.290 nan 0.000 0.448 38 P HA 0.146 nan 4.420 nan 0.000 0.276 38 P C -1.419 175.923 177.300 0.070 0.000 1.230 38 P CA 0.044 63.141 63.100 -0.005 0.000 0.776 38 P CB 0.291 31.967 31.700 -0.039 0.000 0.888 39 F N 4.571 124.477 119.950 -0.073 0.000 2.500 39 F HA 0.354 4.884 4.527 0.004 0.000 0.349 39 F C -0.804 174.948 175.800 -0.081 0.000 1.127 39 F CA -1.145 56.830 58.000 -0.041 0.000 0.998 39 F CB 0.979 39.989 39.000 0.016 0.000 1.237 39 F HN 0.006 nan 8.300 nan 0.000 0.439 40 V N 7.613 127.334 119.914 -0.322 0.000 2.405 40 V HA 0.688 4.806 4.120 -0.004 0.000 0.264 40 V C 0.339 176.299 176.094 -0.224 0.000 1.048 40 V CA 0.135 62.293 62.300 -0.237 0.000 0.966 40 V CB -0.063 31.614 31.823 -0.243 0.000 1.015 40 V HN 0.939 nan 8.190 nan 0.000 0.477 41 A N 5.615 128.449 122.820 0.023 0.000 2.267 41 A HA 0.479 4.797 4.320 -0.004 0.000 0.271 41 A C 0.339 177.896 177.584 -0.045 0.000 1.131 41 A CA -0.502 51.637 52.037 0.170 0.000 0.818 41 A CB 0.152 19.387 19.000 0.392 0.000 1.118 41 A HN 0.887 nan 8.150 nan 0.000 0.501 42 E N 0.241 120.418 120.200 -0.039 0.000 2.415 42 E HA 0.102 4.450 4.350 -0.004 0.000 0.262 42 E C -0.911 175.306 176.600 -0.639 0.000 1.038 42 E CA 0.008 56.256 56.400 -0.254 0.000 0.921 42 E CB 0.453 30.076 29.700 -0.129 0.000 0.950 42 E HN 0.512 nan 8.360 nan 0.000 0.438 43 D N 1.984 122.088 120.400 -0.493 0.000 2.316 43 D HA 0.014 4.652 4.640 -0.004 0.000 0.245 43 D C -0.885 175.078 176.300 -0.561 0.000 1.171 43 D CA -0.256 53.453 54.000 -0.485 0.000 0.856 43 D CB 0.342 40.980 40.800 -0.269 0.000 1.090 43 D HN 0.334 nan 8.370 nan 0.000 0.476 44 H N 4.178 123.076 119.070 -0.286 0.000 2.787 44 H HA 0.218 4.771 4.556 -0.004 0.000 0.275 44 H C 0.209 175.396 175.328 -0.236 0.000 1.183 44 H CA -0.279 55.571 56.048 -0.330 0.000 1.290 44 H CB 0.267 29.578 29.762 -0.752 0.000 1.438 44 H HN 0.212 nan 8.280 nan 0.000 0.487 45 K N 1.218 121.576 120.400 -0.071 0.000 2.154 45 K HA 0.180 4.498 4.320 -0.004 0.000 0.264 45 K C 0.785 177.366 176.600 -0.032 0.000 1.008 45 K CA -0.379 55.870 56.287 -0.065 0.000 0.937 45 K CB 1.285 33.762 32.500 -0.039 0.000 1.002 45 K HN 0.347 nan 8.250 nan 0.000 0.469 46 S N 1.249 116.897 115.700 -0.086 0.000 2.603 46 S HA 0.149 4.616 4.470 -0.004 0.000 0.268 46 S C 0.847 175.472 174.600 0.043 0.000 1.317 46 S CA -0.570 57.562 58.200 -0.113 0.000 1.012 46 S CB 0.233 63.351 63.200 -0.136 0.000 0.926 46 S HN 0.548 nan 8.310 nan 0.000 0.539 47 F N 1.741 121.497 119.950 -0.323 0.000 2.604 47 F HA 0.151 4.676 4.527 -0.004 0.000 0.298 47 F C 0.971 176.475 175.800 -0.493 0.000 1.131 47 F CA -0.200 57.541 58.000 -0.432 0.000 1.457 47 F CB -0.005 38.610 39.000 -0.642 0.000 1.095 47 F HN 0.531 nan 8.300 nan 0.000 0.574 48 I N -3.293 117.141 120.570 -0.226 0.000 3.322 48 I HA 0.573 4.741 4.170 -0.004 0.000 0.313 48 I C -0.005 176.139 176.117 0.046 0.000 1.129 48 I CA -0.829 60.364 61.300 -0.179 0.000 0.963 48 I CB 1.810 39.617 38.000 -0.321 0.000 1.273 48 I HN -0.265 nan 8.210 nan 0.000 0.473 49 T N -2.544 111.994 114.554 -0.026 0.000 2.768 49 T HA 0.714 5.062 4.350 -0.004 0.000 0.268 49 T C 0.772 175.356 174.700 -0.193 0.000 0.969 49 T CA -0.348 61.763 62.100 0.017 0.000 1.008 49 T CB 0.874 69.736 68.868 -0.009 0.000 1.371 49 T HN 1.990 nan 8.240 nan 0.000 0.587 50 G N -0.249 108.467 108.800 -0.140 0.000 2.141 50 G HA2 -0.126 3.832 3.960 -0.004 0.000 0.231 50 G HA3 -0.126 3.832 3.960 -0.004 0.000 0.231 50 G C -0.221 174.499 174.900 -0.299 0.000 0.984 50 G CA -0.202 44.764 45.100 -0.224 0.000 0.660 50 G HN 0.624 nan 8.290 nan 0.000 0.525 51 F N 0.457 120.378 119.950 -0.047 0.000 2.411 51 F HA 0.678 5.203 4.527 -0.002 0.000 0.324 51 F C 0.984 176.659 175.800 -0.207 0.000 1.086 51 F CA -0.546 57.394 58.000 -0.100 0.000 1.028 51 F CB 1.043 40.003 39.000 -0.066 0.000 1.284 51 F HN -0.151 nan 8.300 nan 0.000 0.501 52 K N 1.987 122.277 120.400 -0.183 0.000 2.235 52 K HA 0.443 4.760 4.320 -0.004 0.000 0.266 52 K C -2.747 173.585 176.600 -0.447 0.000 0.980 52 K CA -1.718 54.328 56.287 -0.401 0.000 0.849 52 K CB 1.599 33.675 32.500 -0.707 0.000 1.098 52 K HN 0.166 nan 8.250 nan 0.000 0.445 53 P HA 0.259 nan 4.420 nan 0.000 0.287 53 P C -1.379 175.787 177.300 -0.223 0.000 1.270 53 P CA -0.783 62.178 63.100 -0.231 0.000 0.844 53 P CB 1.360 32.957 31.700 -0.173 0.000 1.068 54 V N 2.188 121.852 119.914 -0.417 0.000 2.638 54 V HA 0.481 4.599 4.120 -0.004 0.000 0.306 54 V C -1.386 174.391 176.094 -0.527 0.000 1.052 54 V CA -0.728 61.264 62.300 -0.514 0.000 0.885 54 V CB 1.598 32.803 31.823 -1.031 0.000 0.999 54 V HN 0.355 nan 8.190 nan 0.000 0.424 55 K N 7.397 127.601 120.400 -0.327 0.000 2.507 55 K HA 0.574 4.892 4.320 -0.004 0.000 0.253 55 K C -1.011 175.445 176.600 -0.241 0.000 0.969 55 K CA -0.376 55.749 56.287 -0.269 0.000 0.908 55 K CB 1.884 34.274 32.500 -0.183 0.000 1.127 55 K HN 0.640 nan 8.250 nan 0.000 0.437 56 I N 2.491 122.872 120.570 -0.314 0.000 2.291 56 I HA 0.093 4.261 4.170 -0.004 0.000 0.290 56 I C -0.192 175.729 176.117 -0.328 0.000 1.050 56 I CA -0.250 60.809 61.300 -0.402 0.000 1.245 56 I CB 1.256 38.891 38.000 -0.609 0.000 1.405 56 I HN 0.439 nan 8.210 nan 0.000 0.478 57 S N 7.696 123.268 115.700 -0.214 0.000 2.434 57 S HA 0.462 4.930 4.470 -0.004 0.000 0.318 57 S C 0.013 174.569 174.600 -0.074 0.000 1.062 57 S CA -0.619 57.507 58.200 -0.124 0.000 1.116 57 S CB 0.330 63.494 63.200 -0.060 0.000 0.977 57 S HN 0.373 nan 8.310 nan 0.000 0.480 58 L N 2.647 123.830 121.223 -0.066 0.000 2.371 58 L HA 0.300 4.637 4.340 -0.004 0.000 0.272 58 L C 1.171 178.110 176.870 0.114 0.000 1.124 58 L CA -0.313 54.547 54.840 0.034 0.000 0.816 58 L CB 0.502 42.600 42.059 0.064 0.000 1.129 58 L HN 0.606 nan 8.230 nan 0.000 0.448 59 E N 3.221 123.501 120.200 0.133 0.000 2.222 59 E HA 0.022 4.369 4.350 -0.004 0.000 0.312 59 E C -0.516 176.183 176.600 0.165 0.000 1.263 59 E CA -0.473 56.005 56.400 0.129 0.000 1.356 59 E CB 0.011 29.768 29.700 0.095 0.000 1.180 59 E HN 0.348 nan 8.360 nan 0.000 0.494 60 F N 3.799 123.788 119.950 0.065 0.000 2.529 60 F HA 0.132 4.653 4.527 -0.010 0.000 0.365 60 F C -1.350 174.495 175.800 0.075 0.000 1.102 60 F CA -1.583 56.467 58.000 0.083 0.000 1.271 60 F CB 0.998 40.038 39.000 0.067 0.000 1.120 60 F HN 0.300 nan 8.300 nan 0.000 0.579 61 P HA 0.038 nan 4.420 nan 0.000 0.267 61 P C 0.887 178.046 177.300 -0.235 0.000 1.289 61 P CA 0.634 63.139 63.100 -0.993 0.000 0.866 61 P CB 0.179 31.118 31.700 -1.268 0.000 1.309 62 S N -0.553 115.101 115.700 -0.076 0.000 2.402 62 S HA -0.096 4.372 4.470 -0.004 0.000 0.229 62 S C 0.919 175.609 174.600 0.150 0.000 1.021 62 S CA 0.389 58.621 58.200 0.053 0.000 0.974 62 S CB -0.539 62.679 63.200 0.030 0.000 0.800 62 S HN 0.317 nan 8.310 nan 0.000 0.484 63 E N 0.268 120.549 120.200 0.136 0.000 2.166 63 E HA 0.519 4.866 4.350 -0.004 0.000 0.275 63 E C -1.417 175.317 176.600 0.223 0.000 0.941 63 E CA -1.082 55.372 56.400 0.089 0.000 0.784 63 E CB 0.986 30.742 29.700 0.094 0.000 1.115 63 E HN 0.560 nan 8.360 nan 0.000 0.399 64 Y N 1.221 121.604 120.300 0.139 0.000 2.597 64 Y HA 0.471 5.023 4.550 0.005 0.000 0.340 64 Y C -0.811 175.198 175.900 0.181 0.000 1.097 64 Y CA -1.380 56.821 58.100 0.168 0.000 1.037 64 Y CB 0.383 38.933 38.460 0.151 0.000 1.305 64 Y HN 0.305 nan 8.280 nan 0.000 0.463 65 I N 2.803 123.566 120.570 0.321 0.000 2.618 65 I HA 0.125 4.293 4.170 -0.004 0.000 0.284 65 I C 0.990 177.283 176.117 0.294 0.000 1.146 65 I CA -0.175 61.301 61.300 0.294 0.000 1.425 65 I CB 1.186 39.410 38.000 0.373 0.000 1.383 65 I HN 0.790 nan 8.210 nan 0.000 0.562 66 V N 1.502 121.537 119.914 0.202 0.000 3.605 66 V HA 0.397 4.515 4.120 -0.004 0.000 0.284 66 V C 0.288 176.476 176.094 0.156 0.000 1.386 66 V CA 0.176 62.587 62.300 0.184 0.000 1.053 66 V CB -0.036 31.853 31.823 0.110 0.000 0.857 66 V HN 0.866 nan 8.190 nan 0.000 0.436 67 E N -0.257 120.042 120.200 0.166 0.000 2.422 67 E HA 0.567 4.915 4.350 -0.004 0.000 0.289 67 E C -2.181 174.487 176.600 0.113 0.000 0.985 67 E CA -0.463 56.011 56.400 0.123 0.000 0.812 67 E CB 2.886 32.626 29.700 0.066 0.000 1.226 67 E HN 0.061 nan 8.360 nan 0.000 0.419 68 V N 3.031 122.996 119.914 0.084 0.000 2.540 68 V HA 0.662 4.780 4.120 -0.004 0.000 0.302 68 V C -0.341 175.709 176.094 -0.074 0.000 1.035 68 V CA -0.328 61.950 62.300 -0.038 0.000 0.873 68 V CB 1.480 33.385 31.823 0.136 0.000 0.992 68 V HN 0.748 nan 8.190 nan 0.000 0.428 69 S N 2.723 118.247 115.700 -0.293 0.000 2.685 69 S HA 1.041 5.509 4.470 -0.004 0.000 0.282 69 S C -0.314 173.790 174.600 -0.827 0.000 1.159 69 S CA -0.115 57.736 58.200 -0.581 0.000 0.833 69 S CB 2.378 65.346 63.200 -0.388 0.000 1.151 69 S HN 1.596 nan 8.310 nan 0.000 0.485 70 G N -0.499 107.519 108.800 -1.304 0.000 2.335 70 G HA2 0.485 4.443 3.960 -0.004 0.000 0.291 70 G HA3 0.485 4.443 3.960 -0.004 0.000 0.291 70 G C -2.603 171.918 174.900 -0.632 0.000 1.261 70 G CA -0.671 43.997 45.100 -0.720 0.000 0.871 70 G HN 0.678 nan 8.290 nan 0.000 0.491 71 Y N -1.232 119.081 120.300 0.022 0.000 2.512 71 Y HA 0.657 5.206 4.550 -0.003 0.000 0.348 71 Y C 0.017 176.102 175.900 0.307 0.000 0.990 71 Y CA -0.742 57.453 58.100 0.160 0.000 1.033 71 Y CB 2.756 41.258 38.460 0.068 0.000 1.259 71 Y HN 0.372 nan 8.280 nan 0.000 0.461 72 V N 2.291 122.446 119.914 0.403 0.000 2.495 72 V HA 0.954 5.072 4.120 -0.004 0.000 0.298 72 V C 0.007 176.225 176.094 0.208 0.000 1.031 72 V CA -0.337 62.129 62.300 0.276 0.000 0.871 72 V CB 1.369 33.305 31.823 0.189 0.000 0.988 72 V HN 0.941 nan 8.190 nan 0.000 0.432 73 G N 3.553 112.445 108.800 0.155 0.000 2.600 73 G HA2 0.509 4.466 3.960 -0.004 0.000 0.293 73 G HA3 0.509 4.466 3.960 -0.004 0.000 0.293 73 G C -1.682 173.258 174.900 0.067 0.000 1.408 73 G CA -0.881 44.280 45.100 0.102 0.000 0.782 73 G HN 0.507 nan 8.290 nan 0.000 0.482 74 K N -0.405 120.017 120.400 0.036 0.000 2.143 74 K HA 0.646 4.964 4.320 -0.004 0.000 0.272 74 K C -0.989 175.585 176.600 -0.044 0.000 1.001 74 K CA -0.584 55.715 56.287 0.021 0.000 0.915 74 K CB 2.249 34.759 32.500 0.017 0.000 1.047 74 K HN 0.186 nan 8.250 nan 0.000 0.458 75 V N 2.777 122.646 119.914 -0.075 0.000 2.524 75 V HA 0.098 4.215 4.120 -0.004 0.000 0.297 75 V C -0.195 175.875 176.094 -0.040 0.000 1.035 75 V CA -0.645 61.511 62.300 -0.240 0.000 0.867 75 V CB 1.173 32.534 31.823 -0.770 0.000 1.004 75 V HN 0.938 nan 8.190 nan 0.000 0.426 76 E N 3.457 123.668 120.200 0.018 0.000 2.539 76 E HA -0.298 4.049 4.350 -0.004 0.000 0.253 76 E C 1.309 177.954 176.600 0.075 0.000 1.145 76 E CA 0.796 57.273 56.400 0.128 0.000 0.738 76 E CB -1.121 28.770 29.700 0.317 0.000 1.308 76 E HN 1.546 nan 8.360 nan 0.000 0.409 77 G N -1.392 107.407 108.800 -0.003 0.000 2.225 77 G HA2 -0.377 3.580 3.960 -0.004 0.000 0.254 77 G HA3 -0.377 3.580 3.960 -0.004 0.000 0.254 77 G C -0.064 174.747 174.900 -0.149 0.000 0.988 77 G CA 0.494 45.528 45.100 -0.110 0.000 0.625 77 G HN 0.350 nan 8.290 nan 0.000 0.527 78 Y N 1.666 122.020 120.300 0.089 0.000 2.313 78 Y HA 0.522 5.070 4.550 -0.004 0.000 0.332 78 Y C 1.074 177.036 175.900 0.104 0.000 1.071 78 Y CA 0.029 58.205 58.100 0.126 0.000 1.169 78 Y CB 1.421 40.017 38.460 0.227 0.000 1.192 78 Y HN 0.014 nan 8.280 nan 0.000 0.487 79 T N 4.968 119.674 114.554 0.254 0.000 2.737 79 T HA 0.448 4.795 4.350 -0.004 0.000 0.296 79 T C -0.171 174.663 174.700 0.223 0.000 0.922 79 T CA -0.462 61.746 62.100 0.181 0.000 1.079 79 T CB -0.424 68.523 68.868 0.132 0.000 0.892 79 T HN 0.525 nan 8.240 nan 0.000 0.514 80 V N 0.900 120.931 119.914 0.195 0.000 3.167 80 V HA 0.723 4.841 4.120 -0.004 0.000 0.310 80 V C -0.793 175.424 176.094 0.207 0.000 1.207 80 V CA -1.556 60.876 62.300 0.221 0.000 1.059 80 V CB 1.480 33.464 31.823 0.268 0.000 1.079 80 V HN 0.494 nan 8.190 nan 0.000 0.446 81 I N 2.203 122.920 120.570 0.244 0.000 2.363 81 I HA 0.458 4.626 4.170 -0.004 0.000 0.292 81 I C 1.500 177.770 176.117 0.256 0.000 1.075 81 I CA 0.390 61.865 61.300 0.291 0.000 1.333 81 I CB 0.635 38.842 38.000 0.346 0.000 1.415 81 I HN 0.614 nan 8.210 nan 0.000 0.502 82 R N 2.444 123.093 120.500 0.249 0.000 2.223 82 R HA 0.229 4.567 4.340 -0.004 0.000 0.198 82 R C 0.477 176.910 176.300 0.222 0.000 0.984 82 R CA 0.257 56.471 56.100 0.189 0.000 1.018 82 R CB 0.315 30.692 30.300 0.129 0.000 0.945 82 R HN 0.595 nan 8.270 nan 0.000 0.479 83 S N -0.056 115.805 115.700 0.267 0.000 2.550 83 S HA 0.602 5.070 4.470 -0.004 0.000 0.270 83 S C -1.684 173.029 174.600 0.189 0.000 1.145 83 S CA -0.731 57.609 58.200 0.233 0.000 0.852 83 S CB 1.300 64.628 63.200 0.214 0.000 1.119 83 S HN 0.052 nan 8.310 nan 0.000 0.465 84 L N 2.155 123.458 121.223 0.133 0.000 2.445 84 L HA 0.657 4.994 4.340 -0.004 0.000 0.262 84 L C -0.977 175.910 176.870 0.028 0.000 0.974 84 L CA -0.572 54.249 54.840 -0.031 0.000 0.822 84 L CB 2.788 44.719 42.059 -0.212 0.000 1.339 84 L HN 0.659 nan 8.230 nan 0.000 0.409 85 T N 1.712 116.153 114.554 -0.189 0.000 2.928 85 T HA 0.578 4.925 4.350 -0.004 0.000 0.296 85 T C -1.110 173.471 174.700 -0.199 0.000 1.000 85 T CA -0.362 61.709 62.100 -0.048 0.000 0.989 85 T CB 1.032 69.859 68.868 -0.069 0.000 1.005 85 T HN 0.124 nan 8.240 nan 0.000 0.442 86 F N 2.643 122.738 119.950 0.243 0.000 2.403 86 F HA 0.492 5.015 4.527 -0.007 0.000 0.355 86 F C 0.456 176.425 175.800 0.282 0.000 1.119 86 F CA -0.934 57.215 58.000 0.248 0.000 1.007 86 F CB 1.493 40.645 39.000 0.252 0.000 1.194 86 F HN 0.225 nan 8.300 nan 0.000 0.443 87 K N 2.947 123.532 120.400 0.309 0.000 2.213 87 K HA 0.539 4.856 4.320 -0.004 0.000 0.270 87 K C -0.085 176.644 176.600 0.215 0.000 1.002 87 K CA -0.335 56.080 56.287 0.213 0.000 0.868 87 K CB 1.134 33.694 32.500 0.099 0.000 1.093 87 K HN 0.759 nan 8.250 nan 0.000 0.454 88 T N -0.297 114.366 114.554 0.181 0.000 2.870 88 T HA 0.189 4.537 4.350 -0.004 0.000 0.277 88 T C 1.074 175.739 174.700 -0.058 0.000 1.000 88 T CA -0.759 61.390 62.100 0.082 0.000 0.982 88 T CB 0.822 69.783 68.868 0.156 0.000 1.249 88 T HN 0.676 nan 8.240 nan 0.000 0.589 89 N N 0.204 118.755 118.700 -0.248 0.000 2.550 89 N HA -0.037 4.701 4.740 -0.004 0.000 0.186 89 N C 0.923 176.357 175.510 -0.126 0.000 1.110 89 N CA 0.330 53.234 53.050 -0.244 0.000 0.912 89 N CB -0.087 38.106 38.487 -0.490 0.000 0.968 89 N HN 0.422 nan 8.380 nan 0.000 0.448 90 K N -0.146 120.205 120.400 -0.082 0.000 2.329 90 K HA 0.131 4.449 4.320 -0.004 0.000 0.198 90 K C 0.961 177.529 176.600 -0.053 0.000 1.085 90 K CA 0.575 56.836 56.287 -0.042 0.000 0.961 90 K CB 0.712 33.209 32.500 -0.005 0.000 0.971 90 K HN 0.633 nan 8.250 nan 0.000 0.502 91 Q N -1.106 118.653 119.800 -0.067 0.000 2.869 91 Q HA 0.327 4.664 4.340 -0.004 0.000 0.322 91 Q C -1.368 174.518 176.000 -0.190 0.000 0.832 91 Q CA -0.788 54.916 55.803 -0.166 0.000 0.791 91 Q CB 1.091 29.657 28.738 -0.287 0.000 1.412 91 Q HN -0.187 nan 8.270 nan 0.000 0.483 92 T N 1.268 115.660 114.554 -0.270 0.000 2.807 92 T HA 0.564 4.912 4.350 -0.004 0.000 0.279 92 T C -1.648 172.890 174.700 -0.270 0.000 0.993 92 T CA -0.331 61.678 62.100 -0.151 0.000 0.970 92 T CB 0.377 69.203 68.868 -0.070 0.000 0.950 92 T HN 0.351 nan 8.240 nan 0.000 0.441 93 Y N 1.827 122.225 120.300 0.163 0.000 2.356 93 Y HA 0.623 5.170 4.550 -0.004 0.000 0.334 93 Y C 0.969 176.982 175.900 0.189 0.000 0.958 93 Y CA -0.161 58.090 58.100 0.253 0.000 1.196 93 Y CB 1.372 40.083 38.460 0.419 0.000 1.137 93 Y HN 1.106 nan 8.280 nan 0.000 0.485 94 G N 3.492 112.137 108.800 -0.258 0.000 2.373 94 G HA2 -0.054 3.903 3.960 -0.004 0.000 0.634 94 G HA3 -0.054 3.903 3.960 -0.004 0.000 0.634 94 G C -3.040 171.634 174.900 -0.377 0.000 1.267 94 G CA -1.418 43.237 45.100 -0.740 0.000 1.008 94 G HN 0.466 nan 8.290 nan 0.000 0.497 95 P HA 0.472 nan 4.420 nan 0.000 0.272 95 P C -1.395 175.646 177.300 -0.432 0.000 1.223 95 P CA 0.188 63.143 63.100 -0.241 0.000 0.784 95 P CB 0.386 32.034 31.700 -0.087 0.000 0.923 96 Y N 0.282 120.552 120.300 -0.050 0.000 2.350 96 Y HA 0.560 5.107 4.550 -0.005 0.000 0.338 96 Y C 1.208 177.045 175.900 -0.105 0.000 0.961 96 Y CA 0.389 58.309 58.100 -0.299 0.000 1.100 96 Y CB 2.057 40.282 38.460 -0.392 0.000 1.179 96 Y HN 0.918 nan 8.280 nan 0.000 0.454 97 G N 0.515 109.367 108.800 0.086 0.000 2.418 97 G HA2 -0.082 3.875 3.960 -0.004 0.000 0.206 97 G HA3 -0.082 3.875 3.960 -0.004 0.000 0.206 97 G C -1.822 173.164 174.900 0.142 0.000 1.202 97 G CA -0.786 44.470 45.100 0.261 0.000 1.061 97 G HN 0.576 nan 8.290 nan 0.000 0.563 98 V N 1.667 121.647 119.914 0.109 0.000 2.328 98 V HA 0.510 4.628 4.120 -0.004 0.000 0.278 98 V C 1.172 177.216 176.094 -0.083 0.000 1.021 98 V CA 0.466 62.773 62.300 0.011 0.000 0.838 98 V CB 0.939 32.766 31.823 0.006 0.000 0.999 98 V HN 1.405 nan 8.190 nan 0.000 0.447 99 T N 0.922 115.341 114.554 -0.225 0.000 3.820 99 T HA 0.261 4.608 4.350 -0.004 0.000 0.224 99 T C 0.222 174.289 174.700 -1.056 0.000 0.869 99 T CA -0.414 61.298 62.100 -0.646 0.000 0.932 99 T CB -0.907 67.687 68.868 -0.456 0.000 1.259 99 T HN 0.509 nan 8.240 nan 0.000 0.676 100 N N 0.622 118.955 118.700 -0.611 0.000 2.240 100 N HA 0.724 5.462 4.740 -0.004 0.000 0.302 100 N C 0.431 175.915 175.510 -0.043 0.000 1.106 100 N CA 0.082 52.920 53.050 -0.354 0.000 0.778 100 N CB 2.180 40.571 38.487 -0.161 0.000 1.431 100 N HN 0.592 nan 8.380 nan 0.000 0.479 101 G N 0.073 108.941 108.800 0.113 0.000 2.341 101 G HA2 -0.167 3.790 3.960 -0.004 0.000 0.196 101 G HA3 -0.167 3.790 3.960 -0.004 0.000 0.196 101 G C -1.232 173.867 174.900 0.332 0.000 1.231 101 G CA -0.744 44.487 45.100 0.218 0.000 1.155 101 G HN 0.477 nan 8.290 nan 0.000 0.529 102 T N 4.547 119.254 114.554 0.255 0.000 2.743 102 T HA 0.620 4.968 4.350 -0.004 0.000 0.293 102 T C -2.117 172.613 174.700 0.050 0.000 0.945 102 T CA -0.364 61.827 62.100 0.152 0.000 1.030 102 T CB 1.847 70.778 68.868 0.104 0.000 0.912 102 T HN 0.564 nan 8.240 nan 0.000 0.483 103 P HA 0.490 nan 4.420 nan 0.000 0.279 103 P C -1.081 176.121 177.300 -0.164 0.000 1.252 103 P CA -0.582 62.181 63.100 -0.562 0.000 0.811 103 P CB 0.732 32.016 31.700 -0.694 0.000 1.035 104 F N -1.496 118.292 119.950 -0.271 0.000 2.631 104 F HA 0.748 5.271 4.527 -0.006 0.000 0.308 104 F C -1.300 174.426 175.800 -0.124 0.000 1.097 104 F CA -1.023 56.888 58.000 -0.148 0.000 0.952 104 F CB 1.647 40.585 39.000 -0.103 0.000 1.307 104 F HN 0.437 nan 8.300 nan 0.000 0.450 105 S N 2.489 118.214 115.700 0.041 0.000 2.543 105 S HA 0.693 5.160 4.470 -0.004 0.000 0.271 105 S C -2.074 172.578 174.600 0.088 0.000 1.148 105 S CA -0.691 57.488 58.200 -0.036 0.000 0.914 105 S CB 1.716 64.854 63.200 -0.102 0.000 1.096 105 S HN 1.282 nan 8.310 nan 0.000 0.471 106 L N 2.739 124.025 121.223 0.106 0.000 2.433 106 L HA 0.627 4.964 4.340 -0.004 0.000 0.256 106 L C -3.008 173.916 176.870 0.089 0.000 1.063 106 L CA -1.604 53.302 54.840 0.110 0.000 0.922 106 L CB 1.117 43.270 42.059 0.156 0.000 1.238 106 L HN 0.460 nan 8.230 nan 0.000 0.466 107 P HA 0.405 nan 4.420 nan 0.000 0.284 107 P C -0.890 176.455 177.300 0.075 0.000 1.253 107 P CA -0.024 63.113 63.100 0.062 0.000 0.800 107 P CB 1.120 32.843 31.700 0.039 0.000 0.961 108 I N 2.057 122.684 120.570 0.095 0.000 2.382 108 I HA 0.239 4.406 4.170 -0.004 0.000 0.285 108 I C 1.388 177.564 176.117 0.098 0.000 1.007 108 I CA -0.251 61.109 61.300 0.100 0.000 1.142 108 I CB 1.853 39.932 38.000 0.133 0.000 1.289 108 I HN 0.424 nan 8.210 nan 0.000 0.453 109 E N 4.339 124.583 120.200 0.074 0.000 2.122 109 E HA -0.032 4.315 4.350 -0.004 0.000 0.190 109 E C 0.158 176.801 176.600 0.073 0.000 0.977 109 E CA 0.731 57.172 56.400 0.067 0.000 0.820 109 E CB 0.455 30.183 29.700 0.046 0.000 0.770 109 E HN 0.624 nan 8.360 nan 0.000 0.462 110 N N -1.156 117.582 118.700 0.063 0.000 2.406 110 N HA 0.439 5.176 4.740 -0.004 0.000 0.283 110 N C -1.201 174.334 175.510 0.043 0.000 1.074 110 N CA 0.502 53.582 53.050 0.050 0.000 0.916 110 N CB 2.034 40.539 38.487 0.031 0.000 1.639 110 N HN 0.240 nan 8.380 nan 0.000 0.485 111 G N 0.696 109.514 108.800 0.031 0.000 2.355 111 G HA2 0.173 4.131 3.960 -0.004 0.000 0.619 111 G HA3 0.173 4.131 3.960 -0.004 0.000 0.619 111 G C -2.150 172.777 174.900 0.046 0.000 1.337 111 G CA -0.841 44.277 45.100 0.029 0.000 0.993 111 G HN 0.535 nan 8.290 nan 0.000 0.599 112 L N -0.310 120.947 121.223 0.056 0.000 2.393 112 L HA 0.624 4.962 4.340 -0.004 0.000 0.260 112 L C 0.255 177.194 176.870 0.115 0.000 1.002 112 L CA -1.075 53.821 54.840 0.095 0.000 0.818 112 L CB 2.335 44.437 42.059 0.071 0.000 1.369 112 L HN 0.563 nan 8.230 nan 0.000 0.412 113 I N 2.422 123.081 120.570 0.149 0.000 2.416 113 I HA 0.077 4.245 4.170 -0.004 0.000 0.288 113 I C 0.786 176.985 176.117 0.137 0.000 1.051 113 I CA -0.084 61.280 61.300 0.106 0.000 1.375 113 I CB 1.267 39.327 38.000 0.101 0.000 1.407 113 I HN 0.463 nan 8.210 nan 0.000 0.516 114 V N 2.370 122.357 119.914 0.121 0.000 3.252 114 V HA 0.671 4.789 4.120 -0.004 0.000 0.320 114 V C 0.302 176.468 176.094 0.121 0.000 1.459 114 V CA 0.015 62.410 62.300 0.158 0.000 1.095 114 V CB 0.074 31.955 31.823 0.096 0.000 0.997 114 V HN 0.856 nan 8.190 nan 0.000 0.469 115 G N -0.281 108.579 108.800 0.101 0.000 2.411 115 G HA2 0.583 4.541 3.960 -0.004 0.000 0.295 115 G HA3 0.583 4.541 3.960 -0.004 0.000 0.295 115 G C -1.932 173.032 174.900 0.107 0.000 1.542 115 G CA -0.576 44.553 45.100 0.048 0.000 0.814 115 G HN 0.086 nan 8.290 nan 0.000 0.557 116 F N 0.348 120.594 119.950 0.493 0.000 2.576 116 F HA 0.775 5.307 4.527 0.007 0.000 0.313 116 F C 0.339 176.415 175.800 0.461 0.000 1.078 116 F CA -0.664 57.657 58.000 0.535 0.000 0.921 116 F CB 3.078 42.393 39.000 0.525 0.000 1.232 116 F HN 0.704 nan 8.300 nan 0.000 0.459 117 K N 0.829 121.483 120.400 0.425 0.000 2.533 117 K HA 0.976 5.294 4.320 -0.004 0.000 0.272 117 K C -0.814 175.442 176.600 -0.574 0.000 0.985 117 K CA -1.000 55.152 56.287 -0.225 0.000 0.876 117 K CB 2.667 35.187 32.500 0.034 0.000 1.452 117 K HN 0.861 nan 8.250 nan 0.000 0.439 118 G N -0.049 107.983 108.800 -1.279 0.000 2.452 118 G HA2 0.340 4.298 3.960 -0.004 0.000 0.224 118 G HA3 0.340 4.298 3.960 -0.004 0.000 0.224 118 G C -1.654 172.771 174.900 -0.792 0.000 1.208 118 G CA -0.107 44.562 45.100 -0.717 0.000 0.946 118 G HN 0.785 nan 8.290 nan 0.000 0.481 119 S N -0.853 114.474 115.700 -0.623 0.000 2.543 119 S HA 0.733 5.200 4.470 -0.004 0.000 0.271 119 S C -1.536 172.961 174.600 -0.172 0.000 1.148 119 S CA -0.646 57.310 58.200 -0.407 0.000 0.914 119 S CB 1.055 63.763 63.200 -0.821 0.000 1.096 119 S HN 0.821 nan 8.310 nan 0.000 0.471 120 I N 3.909 124.446 120.570 -0.055 0.000 2.534 120 I HA 0.545 4.713 4.170 -0.004 0.000 0.288 120 I C 0.754 176.625 176.117 -0.411 0.000 1.077 120 I CA -0.747 60.466 61.300 -0.145 0.000 1.051 120 I CB 1.985 39.938 38.000 -0.079 0.000 1.234 120 I HN 0.791 nan 8.210 nan 0.000 0.425 121 G N 3.163 111.580 108.800 -0.638 0.000 3.306 121 G HA2 0.122 4.080 3.960 -0.004 0.000 0.202 121 G HA3 0.122 4.080 3.960 -0.004 0.000 0.202 121 G C 0.312 174.491 174.900 -1.202 0.000 1.673 121 G CA 0.282 44.496 45.100 -1.476 0.000 0.776 121 G HN 0.436 nan 8.290 nan 0.000 0.740 122 Y N -0.450 119.213 120.300 -1.061 0.000 2.293 122 Y HA 0.137 4.684 4.550 -0.004 0.000 0.291 122 Y C 0.883 176.123 175.900 -1.100 0.000 1.137 122 Y CA 0.426 57.871 58.100 -1.092 0.000 1.202 122 Y CB 0.162 37.600 38.460 -1.704 0.000 0.990 122 Y HN 0.169 nan 8.280 nan 0.000 0.537 123 W N -1.835 119.492 121.300 0.046 0.000 3.040 123 W HA 0.367 5.024 4.660 -0.005 0.000 0.344 123 W C -1.078 175.416 176.519 -0.040 0.000 1.201 123 W CA -1.859 55.521 57.345 0.059 0.000 1.119 123 W CB 0.579 30.134 29.460 0.159 0.000 1.478 123 W HN -0.486 nan 8.180 nan 0.000 0.586 124 L N 2.997 124.358 121.223 0.232 0.000 2.565 124 L HA 0.059 4.396 4.340 -0.004 0.000 0.275 124 L C 1.047 178.012 176.870 0.158 0.000 1.137 124 L CA 0.916 55.834 54.840 0.130 0.000 0.915 124 L CB -0.262 41.876 42.059 0.132 0.000 1.232 124 L HN 0.249 nan 8.230 nan 0.000 0.473 125 D N 4.661 125.081 120.400 0.033 0.000 2.103 125 D HA -0.068 4.570 4.640 -0.004 0.000 0.199 125 D C -0.256 176.155 176.300 0.185 0.000 0.978 125 D CA 1.894 55.937 54.000 0.072 0.000 0.829 125 D CB 0.039 40.801 40.800 -0.064 0.000 0.981 125 D HN 0.652 nan 8.370 nan 0.000 0.464 126 Y N -1.700 118.686 120.300 0.143 0.000 2.774 126 Y HA 0.456 5.003 4.550 -0.006 0.000 0.346 126 Y C -1.538 174.478 175.900 0.192 0.000 1.222 126 Y CA -1.983 56.169 58.100 0.087 0.000 1.088 126 Y CB 0.547 38.985 38.460 -0.036 0.000 1.354 126 Y HN -0.124 nan 8.280 nan 0.000 0.455 127 F N -1.042 119.029 119.950 0.201 0.000 2.693 127 F HA 0.901 5.424 4.527 -0.007 0.000 0.309 127 F C -1.573 174.302 175.800 0.124 0.000 1.129 127 F CA -0.998 57.091 58.000 0.148 0.000 0.948 127 F CB 1.764 40.882 39.000 0.197 0.000 1.315 127 F HN 0.573 nan 8.300 nan 0.000 0.447 128 S N 1.641 117.457 115.700 0.192 0.000 2.634 128 S HA 0.798 5.266 4.470 -0.004 0.000 0.296 128 S C -1.081 173.664 174.600 0.242 0.000 1.104 128 S CA -0.801 57.416 58.200 0.028 0.000 0.920 128 S CB 1.927 65.092 63.200 -0.057 0.000 1.111 128 S HN 0.610 nan 8.310 nan 0.000 0.493 129 I N 1.854 122.477 120.570 0.089 0.000 2.465 129 I HA 0.367 4.534 4.170 -0.004 0.000 0.291 129 I C -1.414 174.706 176.117 0.006 0.000 1.014 129 I CA -0.683 60.652 61.300 0.059 0.000 1.093 129 I CB 1.400 39.444 38.000 0.072 0.000 1.267 129 I HN 0.558 nan 8.210 nan 0.000 0.431 130 Y N 6.126 126.366 120.300 -0.100 0.000 2.316 130 Y HA 0.487 5.026 4.550 -0.017 0.000 0.331 130 Y C -0.085 175.786 175.900 -0.048 0.000 1.083 130 Y CA -0.166 57.899 58.100 -0.059 0.000 1.206 130 Y CB 0.891 39.321 38.460 -0.049 0.000 1.195 130 Y HN 0.266 nan 8.280 nan 0.000 0.497 131 L N 2.834 124.111 121.223 0.090 0.000 2.346 131 L HA 0.731 5.069 4.340 -0.004 0.000 0.274 131 L C -0.224 176.682 176.870 0.061 0.000 1.007 131 L CA -0.635 54.245 54.840 0.067 0.000 0.818 131 L CB 2.094 44.174 42.059 0.035 0.000 1.284 131 L HN 0.597 nan 8.230 nan 0.000 0.424 132 S N 1.604 117.338 115.700 0.058 0.000 2.565 132 S HA 0.632 5.099 4.470 -0.004 0.000 0.269 132 S C -0.901 173.717 174.600 0.030 0.000 1.153 132 S CA -0.617 57.607 58.200 0.041 0.000 0.835 132 S CB 1.267 64.494 63.200 0.044 0.000 1.122 132 S HN 0.467 nan 8.310 nan 0.000 0.462 133 L N 0.000 121.233 121.223 0.016 0.000 2.949 133 L HA 0.000 4.338 4.340 -0.004 0.000 0.249 133 L CA 0.000 54.843 54.840 0.005 0.000 0.813 133 L CB 0.000 42.059 42.059 -0.000 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502