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 1toq_1_C DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHSSFISG DATA SEQUENCE FTPVKISLDF PSEYITEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWMDYFSMY 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 3.957 3.960 -0.005 0.000 0.244 1 G C 0.000 174.956 174.900 0.094 0.000 0.946 1 G CA 0.000 45.068 45.100 -0.053 0.000 0.502 2 K N 0.660 121.129 120.400 0.114 0.000 2.262 2 K HA 0.629 4.946 4.320 -0.005 0.000 0.282 2 K C 0.435 177.101 176.600 0.111 0.000 1.066 2 K CA -0.185 56.217 56.287 0.192 0.000 0.901 2 K CB 1.021 33.716 32.500 0.326 0.000 1.089 2 K HN 0.778 nan 8.250 nan 0.000 0.476 3 A N 4.049 126.917 122.820 0.081 0.000 2.386 3 A HA 0.423 4.740 4.320 -0.005 0.000 0.248 3 A C -0.468 177.174 177.584 0.096 0.000 1.082 3 A CA -0.220 51.818 52.037 0.001 0.000 0.789 3 A CB -0.079 18.937 19.000 0.028 0.000 1.025 3 A HN 0.704 nan 8.150 nan 0.000 0.490 4 F N -0.741 119.172 119.950 -0.061 0.000 2.626 4 F HA 0.780 5.304 4.527 -0.005 0.000 0.311 4 F C -1.203 174.592 175.800 -0.008 0.000 1.088 4 F CA -1.484 56.458 58.000 -0.096 0.000 0.949 4 F CB 1.887 40.572 39.000 -0.525 0.000 1.322 4 F HN 0.401 nan 8.300 nan 0.000 0.461 5 D N 1.323 121.895 120.400 0.286 0.000 2.470 5 D HA 0.225 4.862 4.640 -0.005 0.000 0.233 5 D C -0.561 175.979 176.300 0.401 0.000 1.372 5 D CA -0.228 53.938 54.000 0.276 0.000 0.994 5 D CB 1.207 42.118 40.800 0.185 0.000 1.377 5 D HN 0.578 nan 8.370 nan 0.000 0.586 6 D N 2.109 122.824 120.400 0.524 0.000 2.277 6 D HA 0.230 4.867 4.640 -0.005 0.000 0.208 6 D C 1.297 177.689 176.300 0.153 0.000 0.962 6 D CA 1.477 55.763 54.000 0.476 0.000 0.865 6 D CB 0.140 41.352 40.800 0.687 0.000 0.939 6 D HN 0.753 nan 8.370 nan 0.000 0.510 7 G N 0.056 108.779 108.800 -0.128 0.000 2.685 7 G HA2 0.132 4.088 3.960 -0.005 0.000 0.387 7 G HA3 0.132 4.088 3.960 -0.005 0.000 0.387 7 G C -0.597 173.646 174.900 -1.095 0.000 1.324 7 G CA -0.391 44.345 45.100 -0.608 0.000 0.878 7 G HN 0.481 nan 8.290 nan 0.000 0.527 8 A N -0.620 121.541 122.820 -1.098 0.000 2.317 8 A HA 0.953 5.269 4.320 -0.005 0.000 0.327 8 A C -0.478 176.535 177.584 -0.951 0.000 1.178 8 A CA -0.220 51.304 52.037 -0.855 0.000 0.817 8 A CB 0.874 19.561 19.000 -0.521 0.000 1.189 8 A HN 1.223 nan 8.150 nan 0.000 0.489 9 F N -0.295 119.428 119.950 -0.378 0.000 2.900 9 F HA 0.456 4.980 4.527 -0.005 0.000 0.375 9 F C 1.652 177.384 175.800 -0.114 0.000 1.258 9 F CA -0.129 57.705 58.000 -0.276 0.000 1.094 9 F CB 1.098 39.900 39.000 -0.330 0.000 1.505 9 F HN 0.470 nan 8.300 nan 0.000 0.510 10 T N -0.583 114.080 114.554 0.183 0.000 3.054 10 T HA 0.458 4.805 4.350 -0.005 0.000 0.259 10 T C 0.409 175.235 174.700 0.210 0.000 1.092 10 T CA 0.785 62.975 62.100 0.150 0.000 1.121 10 T CB 0.041 69.001 68.868 0.154 0.000 0.912 10 T HN 0.826 nan 8.240 nan 0.000 0.489 11 G N 0.196 109.128 108.800 0.219 0.000 2.321 11 G HA2 0.537 4.494 3.960 -0.005 0.000 0.296 11 G HA3 0.537 4.494 3.960 -0.005 0.000 0.296 11 G C -2.244 172.762 174.900 0.177 0.000 1.287 11 G CA -0.999 44.267 45.100 0.278 0.000 0.846 11 G HN 0.200 nan 8.290 nan 0.000 0.508 12 I N 0.042 120.711 120.570 0.165 0.000 2.533 12 I HA 0.482 4.649 4.170 -0.005 0.000 0.290 12 I C 0.926 177.008 176.117 -0.057 0.000 1.056 12 I CA -0.734 60.601 61.300 0.058 0.000 1.057 12 I CB 2.682 40.782 38.000 0.168 0.000 1.240 12 I HN 0.601 nan 8.210 nan 0.000 0.423 13 R N 2.343 122.716 120.500 -0.211 0.000 2.191 13 R HA 0.285 4.622 4.340 -0.005 0.000 0.196 13 R C 0.069 176.270 176.300 -0.165 0.000 0.991 13 R CA 0.337 56.327 56.100 -0.183 0.000 1.075 13 R CB 0.768 30.907 30.300 -0.269 0.000 1.040 13 R HN 0.585 nan 8.270 nan 0.000 0.526 14 E N 0.283 120.326 120.200 -0.261 0.000 2.363 14 E HA 0.318 4.665 4.350 -0.005 0.000 0.281 14 E C -1.582 174.764 176.600 -0.422 0.000 0.953 14 E CA -0.464 55.753 56.400 -0.304 0.000 0.778 14 E CB 1.800 31.340 29.700 -0.267 0.000 1.220 14 E HN -0.036 nan 8.360 nan 0.000 0.431 15 I N 3.342 123.627 120.570 -0.476 0.000 2.389 15 I HA 0.363 4.530 4.170 -0.005 0.000 0.288 15 I C -0.689 175.111 176.117 -0.529 0.000 0.999 15 I CA -0.931 60.000 61.300 -0.616 0.000 1.129 15 I CB 1.597 39.142 38.000 -0.759 0.000 1.288 15 I HN 0.301 nan 8.210 nan 0.000 0.444 16 N N 7.909 126.279 118.700 -0.550 0.000 2.476 16 N HA 0.556 5.293 4.740 -0.005 0.000 0.257 16 N C -0.977 174.299 175.510 -0.390 0.000 0.970 16 N CA -0.440 52.365 53.050 -0.407 0.000 0.938 16 N CB 2.178 40.459 38.487 -0.345 0.000 1.144 16 N HN 0.387 nan 8.380 nan 0.000 0.500 17 L N -1.020 120.045 121.223 -0.263 0.000 2.277 17 L HA 0.807 5.143 4.340 -0.005 0.000 0.254 17 L C -0.044 176.786 176.870 -0.067 0.000 1.044 17 L CA -0.773 53.995 54.840 -0.121 0.000 0.842 17 L CB 1.421 43.512 42.059 0.054 0.000 1.422 17 L HN 0.078 nan 8.230 nan 0.000 0.422 18 S N -0.781 114.904 115.700 -0.026 0.000 2.570 18 S HA 0.888 5.355 4.470 -0.005 0.000 0.286 18 S C -1.597 173.109 174.600 0.176 0.000 1.099 18 S CA -0.388 57.812 58.200 -0.000 0.000 0.913 18 S CB 1.587 64.652 63.200 -0.225 0.000 1.085 18 S HN 0.868 nan 8.310 nan 0.000 0.480 19 Y N -0.079 120.346 120.300 0.209 0.000 2.670 19 Y HA 0.663 5.212 4.550 -0.002 0.000 0.334 19 Y C -1.337 174.854 175.900 0.485 0.000 1.185 19 Y CA -1.132 57.197 58.100 0.381 0.000 1.053 19 Y CB 1.043 39.656 38.460 0.255 0.000 1.298 19 Y HN 0.557 nan 8.280 nan 0.000 0.459 20 N N 1.703 120.658 118.700 0.426 0.000 2.346 20 N HA 0.200 4.937 4.740 -0.005 0.000 0.289 20 N C -0.085 175.578 175.510 0.255 0.000 1.027 20 N CA -0.624 52.502 53.050 0.127 0.000 0.864 20 N CB 1.945 40.430 38.487 -0.003 0.000 1.370 20 N HN 0.958 nan 8.380 nan 0.000 0.481 21 K N 1.930 122.458 120.400 0.213 0.000 2.442 21 K HA -0.061 4.256 4.320 -0.005 0.000 0.198 21 K C 0.148 176.819 176.600 0.117 0.000 1.044 21 K CA 1.033 57.462 56.287 0.238 0.000 0.948 21 K CB 0.355 32.971 32.500 0.192 0.000 0.762 21 K HN 0.506 nan 8.250 nan 0.000 0.472 22 E N 0.783 121.026 120.200 0.072 0.000 2.447 22 E HA 0.003 4.350 4.350 -0.005 0.000 0.204 22 E C 1.521 178.117 176.600 -0.008 0.000 0.977 22 E CA 1.073 57.487 56.400 0.023 0.000 0.950 22 E CB 0.763 30.469 29.700 0.010 0.000 0.975 22 E HN 0.559 nan 8.360 nan 0.000 0.496 23 T N -1.515 113.046 114.554 0.011 0.000 3.571 23 T HA 0.665 5.012 4.350 -0.005 0.000 0.217 23 T C 0.857 175.472 174.700 -0.143 0.000 0.925 23 T CA 0.407 62.427 62.100 -0.133 0.000 1.376 23 T CB 0.407 69.212 68.868 -0.104 0.000 1.375 23 T HN 0.111 nan 8.240 nan 0.000 0.404 24 A N -0.181 122.654 122.820 0.024 0.000 2.573 24 A HA 0.615 4.932 4.320 -0.005 0.000 0.310 24 A C -1.584 176.240 177.584 0.401 0.000 1.142 24 A CA -0.879 51.232 52.037 0.124 0.000 0.620 24 A CB 0.073 19.035 19.000 -0.064 0.000 1.382 24 A HN 0.411 nan 8.150 nan 0.000 0.545 25 I N 1.102 121.863 120.570 0.317 0.000 2.581 25 I HA 0.450 4.617 4.170 -0.005 0.000 0.288 25 I C 1.212 177.435 176.117 0.177 0.000 1.047 25 I CA 1.023 62.483 61.300 0.266 0.000 1.374 25 I CB 0.502 38.578 38.000 0.127 0.000 1.423 25 I HN 0.912 nan 8.210 nan 0.000 0.549 26 G N 4.946 113.610 108.800 -0.227 0.000 2.694 26 G HA2 0.110 4.067 3.960 -0.005 0.000 0.212 26 G HA3 0.110 4.067 3.960 -0.005 0.000 0.212 26 G C -0.180 174.457 174.900 -0.438 0.000 2.030 26 G CA -0.211 44.431 45.100 -0.763 0.000 0.731 26 G HN 0.558 nan 8.290 nan 0.000 0.795 27 D N 0.368 120.471 120.400 -0.495 0.000 2.443 27 D HA 0.302 4.939 4.640 -0.005 0.000 0.239 27 D C -1.358 174.918 176.300 -0.040 0.000 1.136 27 D CA 0.749 54.612 54.000 -0.228 0.000 0.879 27 D CB 1.764 42.425 40.800 -0.230 0.000 1.195 27 D HN -0.014 nan 8.370 nan 0.000 0.443 28 F N 1.238 121.060 119.950 -0.213 0.000 2.574 28 F HA 0.227 4.751 4.527 -0.006 0.000 0.313 28 F C -0.977 174.673 175.800 -0.251 0.000 1.130 28 F CA -0.530 57.345 58.000 -0.209 0.000 0.936 28 F CB 1.760 40.664 39.000 -0.160 0.000 1.219 28 F HN 0.102 nan 8.300 nan 0.000 0.445 29 Q N 5.006 124.326 119.800 -0.800 0.000 2.309 29 Q HA 0.611 4.948 4.340 -0.005 0.000 0.273 29 Q C -2.157 173.349 176.000 -0.824 0.000 1.040 29 Q CA -0.670 54.732 55.803 -0.668 0.000 0.834 29 Q CB 2.947 31.403 28.738 -0.470 0.000 1.345 29 Q HN 0.571 nan 8.270 nan 0.000 0.414 30 V N 2.580 122.082 119.914 -0.686 0.000 2.604 30 V HA 0.464 4.581 4.120 -0.005 0.000 0.305 30 V C -0.294 175.349 176.094 -0.752 0.000 1.043 30 V CA -0.771 61.044 62.300 -0.809 0.000 0.888 30 V CB 2.033 33.274 31.823 -0.971 0.000 0.995 30 V HN 0.581 nan 8.190 nan 0.000 0.429 31 V N 5.319 124.849 119.914 -0.639 0.000 2.334 31 V HA 0.364 4.480 4.120 -0.005 0.000 0.267 31 V C -0.515 175.276 176.094 -0.505 0.000 1.040 31 V CA -0.435 61.582 62.300 -0.472 0.000 0.866 31 V CB 0.133 31.757 31.823 -0.332 0.000 1.019 31 V HN 0.699 nan 8.190 nan 0.000 0.468 32 Y N 2.067 122.183 120.300 -0.307 0.000 2.334 32 Y HA 0.411 4.958 4.550 -0.005 0.000 0.325 32 Y C 0.551 176.267 175.900 -0.306 0.000 1.308 32 Y CA -0.798 57.093 58.100 -0.348 0.000 1.389 32 Y CB 0.649 38.653 38.460 -0.761 0.000 1.328 32 Y HN 0.568 nan 8.280 nan 0.000 0.532 33 D N 0.935 121.255 120.400 -0.133 0.000 2.233 33 D HA 0.302 4.939 4.640 -0.005 0.000 0.240 33 D C -1.405 174.908 176.300 0.023 0.000 1.074 33 D CA -0.274 53.577 54.000 -0.248 0.000 0.838 33 D CB 0.607 41.004 40.800 -0.671 0.000 1.124 33 D HN 0.416 nan 8.370 nan 0.000 0.475 34 L N 4.699 125.964 121.223 0.069 0.000 2.384 34 L HA 0.365 4.702 4.340 -0.005 0.000 0.261 34 L C -0.452 176.475 176.870 0.096 0.000 1.024 34 L CA -0.460 54.461 54.840 0.136 0.000 0.899 34 L CB -0.194 41.967 42.059 0.169 0.000 1.243 34 L HN 0.696 nan 8.230 nan 0.000 0.449 35 N N 3.399 122.157 118.700 0.096 0.000 2.725 35 N HA -0.228 4.509 4.740 -0.005 0.000 0.251 35 N C 0.924 176.498 175.510 0.107 0.000 1.031 35 N CA 0.750 53.856 53.050 0.093 0.000 0.720 35 N CB -0.697 37.826 38.487 0.060 0.000 0.930 35 N HN 1.033 nan 8.380 nan 0.000 0.543 36 G N -2.504 106.383 108.800 0.145 0.000 2.234 36 G HA2 -0.287 3.670 3.960 -0.005 0.000 0.235 36 G HA3 -0.287 3.670 3.960 -0.005 0.000 0.235 36 G C 0.064 175.027 174.900 0.105 0.000 0.997 36 G CA 0.295 45.490 45.100 0.158 0.000 0.623 36 G HN 0.495 nan 8.290 nan 0.000 0.514 37 S N 2.185 117.926 115.700 0.068 0.000 2.532 37 S HA 0.736 5.203 4.470 -0.005 0.000 0.301 37 S C -2.633 171.976 174.600 0.016 0.000 1.083 37 S CA -1.061 57.165 58.200 0.044 0.000 1.025 37 S CB 2.809 66.043 63.200 0.057 0.000 1.056 37 S HN 0.208 nan 8.310 nan 0.000 0.494 38 P HA 0.191 nan 4.420 nan 0.000 0.271 38 P C -1.428 175.881 177.300 0.016 0.000 1.218 38 P CA -0.083 62.982 63.100 -0.058 0.000 0.780 38 P CB 0.181 31.825 31.700 -0.094 0.000 0.901 39 Y N 1.832 122.050 120.300 -0.136 0.000 2.331 39 Y HA 0.330 4.878 4.550 -0.005 0.000 0.326 39 Y C -0.951 174.848 175.900 -0.169 0.000 1.020 39 Y CA -0.982 57.047 58.100 -0.118 0.000 1.136 39 Y CB 1.342 39.742 38.460 -0.101 0.000 1.157 39 Y HN 0.017 nan 8.280 nan 0.000 0.444 40 V N 6.911 126.463 119.914 -0.602 0.000 2.415 40 V HA 0.337 4.454 4.120 -0.005 0.000 0.267 40 V C 0.990 176.877 176.094 -0.344 0.000 1.042 40 V CA 0.252 62.303 62.300 -0.417 0.000 1.000 40 V CB 0.229 31.836 31.823 -0.359 0.000 1.015 40 V HN 0.964 nan 8.190 nan 0.000 0.478 41 G N 3.764 112.476 108.800 -0.147 0.000 2.606 41 G HA2 0.306 4.263 3.960 -0.005 0.000 0.252 41 G HA3 0.306 4.263 3.960 -0.005 0.000 0.252 41 G C -0.138 174.684 174.900 -0.130 0.000 1.206 41 G CA -0.363 44.765 45.100 0.047 0.000 0.861 41 G HN 0.758 nan 8.290 nan 0.000 0.561 42 Q N -0.033 119.705 119.800 -0.104 0.000 2.392 42 Q HA 0.005 4.342 4.340 -0.005 0.000 0.262 42 Q C -0.024 175.593 176.000 -0.637 0.000 1.003 42 Q CA -0.528 55.105 55.803 -0.283 0.000 0.888 42 Q CB 0.438 29.094 28.738 -0.137 0.000 1.260 42 Q HN 0.501 nan 8.270 nan 0.000 0.435 43 N N 2.226 120.637 118.700 -0.482 0.000 2.470 43 N HA 0.019 4.756 4.740 -0.005 0.000 0.268 43 N C -1.307 173.878 175.510 -0.542 0.000 1.136 43 N CA 0.131 52.895 53.050 -0.476 0.000 0.961 43 N CB 0.418 38.741 38.487 -0.272 0.000 1.067 43 N HN 0.505 nan 8.380 nan 0.000 0.468 44 H N 1.319 120.256 119.070 -0.222 0.000 2.700 44 H HA 0.191 4.744 4.556 -0.005 0.000 0.269 44 H C 0.119 175.367 175.328 -0.135 0.000 1.222 44 H CA -0.429 55.494 56.048 -0.208 0.000 1.254 44 H CB 0.036 29.490 29.762 -0.514 0.000 1.413 44 H HN 0.429 nan 8.280 nan 0.000 0.507 45 S N 1.624 117.319 115.700 -0.008 0.000 2.632 45 S HA 0.266 4.733 4.470 -0.005 0.000 0.271 45 S C 0.772 175.351 174.600 -0.036 0.000 1.260 45 S CA -0.924 57.249 58.200 -0.045 0.000 1.010 45 S CB 2.147 65.331 63.200 -0.028 0.000 0.965 45 S HN 0.511 nan 8.310 nan 0.000 0.534 46 S N 0.056 115.682 115.700 -0.124 0.000 2.593 46 S HA 0.280 4.747 4.470 -0.005 0.000 0.269 46 S C 0.445 175.066 174.600 0.035 0.000 1.334 46 S CA -0.603 57.501 58.200 -0.160 0.000 1.015 46 S CB -0.307 62.755 63.200 -0.230 0.000 0.912 46 S HN 0.528 nan 8.310 nan 0.000 0.541 47 F N 1.836 121.733 119.950 -0.088 0.000 2.407 47 F HA 0.224 4.747 4.527 -0.007 0.000 0.299 47 F C 1.054 176.725 175.800 -0.216 0.000 1.097 47 F CA -0.150 57.793 58.000 -0.095 0.000 1.422 47 F CB -1.032 37.981 39.000 0.021 0.000 1.067 47 F HN 0.538 nan 8.300 nan 0.000 0.539 48 I N -4.190 116.291 120.570 -0.149 0.000 3.436 48 I HA 0.653 4.819 4.170 -0.005 0.000 0.296 48 I C 0.232 176.339 176.117 -0.018 0.000 1.143 48 I CA -0.833 60.335 61.300 -0.221 0.000 1.009 48 I CB 1.559 39.221 38.000 -0.564 0.000 1.301 48 I HN -0.354 nan 8.210 nan 0.000 0.503 49 S N -0.717 114.931 115.700 -0.087 0.000 2.753 49 S HA 0.756 5.222 4.470 -0.005 0.000 0.302 49 S C 0.327 174.777 174.600 -0.251 0.000 1.104 49 S CA -0.002 58.182 58.200 -0.028 0.000 0.968 49 S CB 1.172 64.350 63.200 -0.037 0.000 1.278 49 S HN 1.473 nan 8.310 nan 0.000 0.549 50 G N 0.184 108.868 108.800 -0.193 0.000 2.165 50 G HA2 -0.171 3.786 3.960 -0.005 0.000 0.226 50 G HA3 -0.171 3.786 3.960 -0.005 0.000 0.226 50 G C -0.462 174.212 174.900 -0.377 0.000 1.035 50 G CA -0.354 44.576 45.100 -0.282 0.000 0.744 50 G HN 0.285 nan 8.290 nan 0.000 0.501 51 F N 0.288 120.189 119.950 -0.083 0.000 2.523 51 F HA 0.695 5.221 4.527 -0.002 0.000 0.329 51 F C 0.843 176.529 175.800 -0.191 0.000 1.061 51 F CA -0.569 57.357 58.000 -0.124 0.000 0.967 51 F CB 2.004 40.958 39.000 -0.077 0.000 1.218 51 F HN -0.039 nan 8.300 nan 0.000 0.480 52 T N 4.245 118.715 114.554 -0.141 0.000 2.749 52 T HA 0.339 4.686 4.350 -0.005 0.000 0.287 52 T C -2.654 171.955 174.700 -0.150 0.000 0.970 52 T CA -1.429 60.529 62.100 -0.237 0.000 0.980 52 T CB 1.078 69.638 68.868 -0.512 0.000 0.924 52 T HN 0.186 nan 8.240 nan 0.000 0.456 53 P HA 0.404 nan 4.420 nan 0.000 0.279 53 P C -1.050 176.233 177.300 -0.028 0.000 1.239 53 P CA -0.421 62.651 63.100 -0.046 0.000 0.789 53 P CB 0.956 32.620 31.700 -0.059 0.000 0.933 54 V N 3.059 122.926 119.914 -0.079 0.000 2.709 54 V HA 0.411 4.528 4.120 -0.005 0.000 0.308 54 V C 0.102 176.082 176.094 -0.191 0.000 1.062 54 V CA -0.681 61.533 62.300 -0.143 0.000 0.901 54 V CB 2.183 33.764 31.823 -0.402 0.000 1.003 54 V HN 0.506 nan 8.190 nan 0.000 0.425 55 K N 4.385 124.696 120.400 -0.148 0.000 2.307 55 K HA 0.675 4.992 4.320 -0.005 0.000 0.263 55 K C -1.383 175.105 176.600 -0.186 0.000 0.973 55 K CA -0.573 55.609 56.287 -0.174 0.000 0.846 55 K CB 1.229 33.652 32.500 -0.129 0.000 1.100 55 K HN 0.678 nan 8.250 nan 0.000 0.438 56 I N 3.052 123.450 120.570 -0.286 0.000 2.359 56 I HA 0.115 4.282 4.170 -0.005 0.000 0.284 56 I C -0.323 175.581 176.117 -0.354 0.000 1.018 56 I CA -0.429 60.639 61.300 -0.387 0.000 1.173 56 I CB 1.843 39.496 38.000 -0.579 0.000 1.326 56 I HN 0.444 nan 8.210 nan 0.000 0.462 57 S N 6.760 122.316 115.700 -0.239 0.000 2.404 57 S HA 0.453 4.920 4.470 -0.005 0.000 0.309 57 S C -0.248 174.295 174.600 -0.094 0.000 1.076 57 S CA -0.529 57.584 58.200 -0.147 0.000 1.095 57 S CB 0.195 63.353 63.200 -0.069 0.000 0.972 57 S HN 0.231 nan 8.310 nan 0.000 0.484 58 L N 3.254 124.427 121.223 -0.083 0.000 2.375 58 L HA 0.369 4.705 4.340 -0.005 0.000 0.271 58 L C 0.644 177.570 176.870 0.093 0.000 1.107 58 L CA -0.384 54.466 54.840 0.017 0.000 0.806 58 L CB 0.932 43.010 42.059 0.032 0.000 1.146 58 L HN 0.489 nan 8.230 nan 0.000 0.447 59 D N 2.325 122.795 120.400 0.117 0.000 2.608 59 D HA -0.003 4.634 4.640 -0.005 0.000 0.224 59 D C -0.287 176.111 176.300 0.163 0.000 1.123 59 D CA -0.149 53.922 54.000 0.119 0.000 1.030 59 D CB -0.665 40.187 40.800 0.086 0.000 1.093 59 D HN 0.200 nan 8.370 nan 0.000 0.497 60 F N 2.964 122.946 119.950 0.054 0.000 2.471 60 F HA 0.314 4.838 4.527 -0.005 0.000 0.353 60 F C -1.276 174.565 175.800 0.069 0.000 1.113 60 F CA -1.607 56.439 58.000 0.077 0.000 1.262 60 F CB 1.039 40.075 39.000 0.061 0.000 1.146 60 F HN 0.189 nan 8.300 nan 0.000 0.578 61 P HA 0.090 nan 4.420 nan 0.000 0.266 61 P C 0.707 177.848 177.300 -0.265 0.000 1.381 61 P CA 0.290 62.748 63.100 -1.071 0.000 0.940 61 P CB 0.749 31.670 31.700 -1.298 0.000 1.435 62 S N -0.078 115.570 115.700 -0.086 0.000 2.436 62 S HA -0.034 4.433 4.470 -0.005 0.000 0.228 62 S C 0.847 175.517 174.600 0.117 0.000 1.014 62 S CA 0.287 58.513 58.200 0.044 0.000 0.950 62 S CB -0.175 63.034 63.200 0.015 0.000 0.784 62 S HN 0.307 nan 8.310 nan 0.000 0.504 63 E N -0.032 120.233 120.200 0.109 0.000 2.166 63 E HA 0.479 4.826 4.350 -0.005 0.000 0.275 63 E C -1.432 175.264 176.600 0.161 0.000 0.941 63 E CA -0.868 55.558 56.400 0.043 0.000 0.784 63 E CB 0.927 30.672 29.700 0.074 0.000 1.115 63 E HN 0.465 nan 8.360 nan 0.000 0.399 64 Y N 1.269 121.651 120.300 0.137 0.000 2.581 64 Y HA 0.461 5.008 4.550 -0.005 0.000 0.337 64 Y C -0.833 175.179 175.900 0.186 0.000 1.108 64 Y CA -1.356 56.844 58.100 0.167 0.000 1.033 64 Y CB 0.368 38.915 38.460 0.146 0.000 1.318 64 Y HN 0.326 nan 8.280 nan 0.000 0.459 65 I N 2.367 123.153 120.570 0.360 0.000 2.683 65 I HA 0.070 4.237 4.170 -0.005 0.000 0.286 65 I C 0.825 177.140 176.117 0.331 0.000 1.175 65 I CA 0.894 62.394 61.300 0.332 0.000 1.429 65 I CB 1.226 39.471 38.000 0.408 0.000 1.371 65 I HN 0.984 nan 8.210 nan 0.000 0.569 66 T N 0.830 115.526 114.554 0.236 0.000 2.975 66 T HA 0.261 4.608 4.350 -0.005 0.000 0.261 66 T C 0.191 174.996 174.700 0.175 0.000 0.984 66 T CA -0.330 61.896 62.100 0.209 0.000 0.911 66 T CB 0.312 69.260 68.868 0.133 0.000 1.127 66 T HN 0.665 nan 8.240 nan 0.000 0.514 67 E N 0.461 120.775 120.200 0.189 0.000 2.388 67 E HA 0.509 4.856 4.350 -0.005 0.000 0.289 67 E C -2.109 174.597 176.600 0.176 0.000 0.944 67 E CA -0.678 55.815 56.400 0.155 0.000 0.792 67 E CB 2.470 32.224 29.700 0.091 0.000 1.239 67 E HN 0.062 nan 8.360 nan 0.000 0.412 68 V N 3.087 123.103 119.914 0.170 0.000 2.495 68 V HA 0.691 4.808 4.120 -0.005 0.000 0.298 68 V C -0.194 175.915 176.094 0.025 0.000 1.031 68 V CA -0.244 62.133 62.300 0.128 0.000 0.871 68 V CB 1.439 33.462 31.823 0.334 0.000 0.988 68 V HN 0.755 nan 8.190 nan 0.000 0.432 69 S N 2.795 118.378 115.700 -0.195 0.000 2.671 69 S HA 1.029 5.496 4.470 -0.005 0.000 0.277 69 S C -0.386 173.740 174.600 -0.791 0.000 1.165 69 S CA -0.029 57.873 58.200 -0.497 0.000 0.822 69 S CB 2.243 65.228 63.200 -0.358 0.000 1.150 69 S HN 1.662 nan 8.310 nan 0.000 0.479 70 G N -0.491 107.537 108.800 -1.287 0.000 2.335 70 G HA2 0.483 4.439 3.960 -0.005 0.000 0.291 70 G HA3 0.483 4.439 3.960 -0.005 0.000 0.291 70 G C -2.607 171.788 174.900 -0.842 0.000 1.261 70 G CA -0.662 43.944 45.100 -0.823 0.000 0.871 70 G HN 0.731 nan 8.290 nan 0.000 0.491 71 Y N 0.172 120.381 120.300 -0.150 0.000 2.477 71 Y HA 0.663 5.210 4.550 -0.004 0.000 0.347 71 Y C 0.546 176.548 175.900 0.170 0.000 0.981 71 Y CA -0.191 57.926 58.100 0.029 0.000 1.033 71 Y CB 2.776 41.224 38.460 -0.019 0.000 1.245 71 Y HN 0.748 nan 8.280 nan 0.000 0.455 72 T N -0.444 114.305 114.554 0.326 0.000 2.885 72 T HA 0.963 5.310 4.350 -0.005 0.000 0.285 72 T C -0.103 174.705 174.700 0.180 0.000 1.019 72 T CA -0.637 61.606 62.100 0.238 0.000 1.010 72 T CB 1.936 70.924 68.868 0.200 0.000 1.022 72 T HN 1.031 nan 8.240 nan 0.000 0.466 73 G N 1.104 109.977 108.800 0.122 0.000 2.506 73 G HA2 0.469 4.426 3.960 -0.005 0.000 0.292 73 G HA3 0.469 4.426 3.960 -0.005 0.000 0.292 73 G C -1.765 173.160 174.900 0.042 0.000 1.425 73 G CA -1.206 43.939 45.100 0.075 0.000 0.788 73 G HN 0.782 nan 8.290 nan 0.000 0.490 74 N N -1.120 117.590 118.700 0.017 0.000 2.514 74 N HA 0.531 5.268 4.740 -0.005 0.000 0.277 74 N C -0.603 174.875 175.510 -0.053 0.000 1.126 74 N CA -0.055 52.997 53.050 0.003 0.000 0.978 74 N CB 2.038 40.522 38.487 -0.005 0.000 1.106 74 N HN 0.325 nan 8.380 nan 0.000 0.461 75 V N 1.360 121.228 119.914 -0.076 0.000 2.612 75 V HA 0.237 4.353 4.120 -0.005 0.000 0.301 75 V C -0.219 175.836 176.094 -0.065 0.000 1.059 75 V CA -0.829 61.329 62.300 -0.236 0.000 0.886 75 V CB 1.518 32.948 31.823 -0.656 0.000 1.007 75 V HN 0.890 nan 8.190 nan 0.000 0.426 76 S N 3.576 119.284 115.700 0.013 0.000 3.549 76 S HA -0.211 4.256 4.470 -0.005 0.000 0.366 76 S C 1.431 176.071 174.600 0.067 0.000 1.012 76 S CA 1.581 59.871 58.200 0.150 0.000 1.141 76 S CB -1.248 62.188 63.200 0.394 0.000 0.910 76 S HN 2.345 nan 8.310 nan 0.000 0.471 77 G N -1.392 107.374 108.800 -0.056 0.000 2.179 77 G HA2 -0.329 3.628 3.960 -0.005 0.000 0.260 77 G HA3 -0.329 3.628 3.960 -0.005 0.000 0.260 77 G C -0.201 174.463 174.900 -0.394 0.000 0.977 77 G CA 0.432 45.388 45.100 -0.240 0.000 0.641 77 G HN 0.722 nan 8.290 nan 0.000 0.533 78 Y N -0.642 119.697 120.300 0.064 0.000 2.429 78 Y HA 0.582 5.128 4.550 -0.006 0.000 0.342 78 Y C 0.556 176.494 175.900 0.063 0.000 1.004 78 Y CA -1.125 57.027 58.100 0.087 0.000 1.075 78 Y CB 2.205 40.765 38.460 0.166 0.000 1.214 78 Y HN 0.039 nan 8.280 nan 0.000 0.455 79 V N 5.116 125.171 119.914 0.234 0.000 2.427 79 V HA 0.403 4.520 4.120 -0.005 0.000 0.268 79 V C -0.022 176.192 176.094 0.201 0.000 1.046 79 V CA -0.346 62.053 62.300 0.165 0.000 0.970 79 V CB 0.280 32.178 31.823 0.126 0.000 1.001 79 V HN 0.619 nan 8.190 nan 0.000 0.476 80 V N 3.480 123.491 119.914 0.161 0.000 3.158 80 V HA 0.672 4.789 4.120 -0.005 0.000 0.311 80 V C -0.387 175.789 176.094 0.138 0.000 1.181 80 V CA -0.966 61.434 62.300 0.165 0.000 1.054 80 V CB 2.188 34.125 31.823 0.190 0.000 1.085 80 V HN 0.313 nan 8.190 nan 0.000 0.446 81 V N 2.592 122.583 119.914 0.128 0.000 2.389 81 V HA 0.388 4.505 4.120 -0.005 0.000 0.264 81 V C 1.400 177.564 176.094 0.117 0.000 1.049 81 V CA -0.109 62.263 62.300 0.121 0.000 0.932 81 V CB 0.208 32.039 31.823 0.014 0.000 1.011 81 V HN 0.897 nan 8.190 nan 0.000 0.475 82 R N 2.664 123.245 120.500 0.135 0.000 2.140 82 R HA 0.124 4.461 4.340 -0.005 0.000 0.213 82 R C 0.553 176.918 176.300 0.109 0.000 1.059 82 R CA 0.805 56.963 56.100 0.097 0.000 1.000 82 R CB 0.313 30.654 30.300 0.068 0.000 0.910 82 R HN 0.747 nan 8.270 nan 0.000 0.455 83 S N -0.283 115.492 115.700 0.126 0.000 2.570 83 S HA 0.547 5.014 4.470 -0.005 0.000 0.270 83 S C -1.325 173.293 174.600 0.030 0.000 1.149 83 S CA -1.043 57.207 58.200 0.084 0.000 0.837 83 S CB 2.059 65.293 63.200 0.056 0.000 1.124 83 S HN -0.096 nan 8.310 nan 0.000 0.465 84 L N 1.162 122.382 121.223 -0.004 0.000 2.388 84 L HA 0.832 5.169 4.340 -0.005 0.000 0.264 84 L C -0.492 176.272 176.870 -0.177 0.000 0.998 84 L CA -0.029 54.731 54.840 -0.132 0.000 0.817 84 L CB 2.115 44.126 42.059 -0.080 0.000 1.338 84 L HN 1.078 nan 8.230 nan 0.000 0.414 85 T N 2.735 117.080 114.554 -0.349 0.000 2.921 85 T HA 0.590 4.937 4.350 -0.005 0.000 0.297 85 T C -0.964 173.536 174.700 -0.333 0.000 1.013 85 T CA -0.201 61.753 62.100 -0.243 0.000 0.990 85 T CB 0.865 69.621 68.868 -0.187 0.000 1.023 85 T HN 0.105 nan 8.240 nan 0.000 0.447 86 F N 2.536 122.612 119.950 0.210 0.000 2.402 86 F HA 0.528 5.052 4.527 -0.006 0.000 0.355 86 F C 0.462 176.429 175.800 0.278 0.000 1.123 86 F CA -0.975 57.189 58.000 0.275 0.000 1.021 86 F CB 1.498 40.681 39.000 0.307 0.000 1.160 86 F HN 0.268 nan 8.300 nan 0.000 0.451 87 K N 2.848 123.443 120.400 0.326 0.000 2.235 87 K HA 0.546 4.863 4.320 -0.005 0.000 0.266 87 K C -0.084 176.655 176.600 0.232 0.000 0.980 87 K CA -0.382 56.038 56.287 0.222 0.000 0.849 87 K CB 1.112 33.676 32.500 0.106 0.000 1.098 87 K HN 0.754 nan 8.250 nan 0.000 0.445 88 T N -0.154 114.519 114.554 0.199 0.000 2.870 88 T HA 0.199 4.546 4.350 -0.005 0.000 0.277 88 T C 1.075 175.756 174.700 -0.033 0.000 1.000 88 T CA -0.634 61.529 62.100 0.105 0.000 0.982 88 T CB 0.742 69.701 68.868 0.153 0.000 1.249 88 T HN 0.675 nan 8.240 nan 0.000 0.589 89 N N 0.063 118.646 118.700 -0.195 0.000 2.457 89 N HA -0.012 4.725 4.740 -0.005 0.000 0.180 89 N C 1.024 176.467 175.510 -0.113 0.000 1.050 89 N CA 0.549 53.475 53.050 -0.207 0.000 0.906 89 N CB -0.224 37.999 38.487 -0.440 0.000 0.968 89 N HN 0.337 nan 8.380 nan 0.000 0.445 90 K N 0.202 120.555 120.400 -0.078 0.000 2.262 90 K HA 0.203 4.520 4.320 -0.005 0.000 0.200 90 K C 0.582 177.149 176.600 -0.055 0.000 1.058 90 K CA 0.744 57.007 56.287 -0.042 0.000 0.974 90 K CB 0.443 32.941 32.500 -0.005 0.000 0.910 90 K HN 0.557 nan 8.250 nan 0.000 0.484 91 K N -1.885 118.471 120.400 -0.074 0.000 2.580 91 K HA 0.351 4.668 4.320 -0.005 0.000 0.288 91 K C -1.324 175.126 176.600 -0.249 0.000 1.041 91 K CA -0.766 55.404 56.287 -0.194 0.000 0.855 91 K CB 1.122 33.444 32.500 -0.296 0.000 1.543 91 K HN -0.209 nan 8.250 nan 0.000 0.388 92 T N 1.371 115.729 114.554 -0.327 0.000 2.797 92 T HA 0.487 4.834 4.350 -0.005 0.000 0.279 92 T C -1.591 172.906 174.700 -0.338 0.000 0.991 92 T CA -0.354 61.620 62.100 -0.209 0.000 0.979 92 T CB 0.304 69.104 68.868 -0.114 0.000 0.943 92 T HN 0.361 nan 8.240 nan 0.000 0.444 93 Y N 1.354 121.716 120.300 0.103 0.000 2.331 93 Y HA 0.644 5.191 4.550 -0.006 0.000 0.334 93 Y C 0.843 176.700 175.900 -0.072 0.000 0.960 93 Y CA -0.327 57.859 58.100 0.144 0.000 1.130 93 Y CB 1.799 40.462 38.460 0.338 0.000 1.164 93 Y HN 1.101 nan 8.280 nan 0.000 0.458 94 G N 3.208 111.731 108.800 -0.463 0.000 2.373 94 G HA2 -0.017 3.940 3.960 -0.005 0.000 0.634 94 G HA3 -0.017 3.940 3.960 -0.005 0.000 0.634 94 G C -3.123 171.463 174.900 -0.524 0.000 1.267 94 G CA -1.433 43.001 45.100 -1.109 0.000 1.008 94 G HN 0.455 nan 8.290 nan 0.000 0.497 95 P HA 0.553 nan 4.420 nan 0.000 0.274 95 P C -1.362 175.553 177.300 -0.642 0.000 1.231 95 P CA 0.014 62.854 63.100 -0.433 0.000 0.790 95 P CB 0.370 31.948 31.700 -0.202 0.000 0.951 96 Y N -0.017 120.159 120.300 -0.206 0.000 2.376 96 Y HA 0.573 5.120 4.550 -0.006 0.000 0.340 96 Y C 1.226 176.895 175.900 -0.387 0.000 0.965 96 Y CA 0.365 58.149 58.100 -0.527 0.000 1.078 96 Y CB 1.784 39.916 38.460 -0.547 0.000 1.193 96 Y HN 0.922 nan 8.280 nan 0.000 0.452 97 G N 0.398 109.047 108.800 -0.251 0.000 2.512 97 G HA2 -0.064 3.893 3.960 -0.005 0.000 0.210 97 G HA3 -0.064 3.893 3.960 -0.005 0.000 0.210 97 G C -1.806 173.120 174.900 0.044 0.000 1.295 97 G CA -0.786 44.384 45.100 0.117 0.000 0.934 97 G HN 0.611 nan 8.290 nan 0.000 0.554 98 V N 1.292 121.225 119.914 0.032 0.000 2.350 98 V HA 0.543 4.660 4.120 -0.005 0.000 0.276 98 V C 1.099 177.095 176.094 -0.164 0.000 1.028 98 V CA 0.386 62.653 62.300 -0.054 0.000 0.860 98 V CB 1.094 32.888 31.823 -0.049 0.000 0.990 98 V HN 1.443 nan 8.190 nan 0.000 0.453 99 T N 1.025 115.406 114.554 -0.288 0.000 3.945 99 T HA 0.446 4.793 4.350 -0.005 0.000 0.306 99 T C 0.142 174.200 174.700 -1.070 0.000 1.475 99 T CA -0.075 61.600 62.100 -0.708 0.000 1.177 99 T CB -0.345 68.245 68.868 -0.463 0.000 1.272 99 T HN 0.860 nan 8.240 nan 0.000 0.930 100 S N 0.422 115.607 115.700 -0.860 0.000 2.547 100 S HA 0.873 5.340 4.470 -0.005 0.000 0.270 100 S C 0.084 174.586 174.600 -0.164 0.000 1.150 100 S CA -0.068 57.813 58.200 -0.531 0.000 0.850 100 S CB 1.587 64.631 63.200 -0.259 0.000 1.118 100 S HN 1.678 nan 8.310 nan 0.000 0.461 101 G N 1.218 110.045 108.800 0.045 0.000 2.301 101 G HA2 0.147 4.104 3.960 -0.005 0.000 0.194 101 G HA3 0.147 4.104 3.960 -0.005 0.000 0.194 101 G C -0.697 174.371 174.900 0.280 0.000 1.266 101 G CA -0.198 44.992 45.100 0.151 0.000 1.210 101 G HN 1.385 nan 8.290 nan 0.000 0.524 102 T N 4.388 119.090 114.554 0.245 0.000 2.749 102 T HA 0.652 4.999 4.350 -0.005 0.000 0.287 102 T C -2.330 172.411 174.700 0.067 0.000 0.970 102 T CA -0.574 61.626 62.100 0.167 0.000 0.980 102 T CB 2.018 70.955 68.868 0.114 0.000 0.924 102 T HN 0.536 nan 8.240 nan 0.000 0.456 103 P HA 0.467 nan 4.420 nan 0.000 0.276 103 P C -1.018 176.174 177.300 -0.180 0.000 1.244 103 P CA -0.550 62.196 63.100 -0.589 0.000 0.801 103 P CB 0.517 31.832 31.700 -0.642 0.000 1.006 104 F N -0.732 119.060 119.950 -0.263 0.000 2.613 104 F HA 0.723 5.247 4.527 -0.006 0.000 0.310 104 F C -1.203 174.533 175.800 -0.106 0.000 1.085 104 F CA -0.983 56.946 58.000 -0.117 0.000 0.945 104 F CB 1.888 40.867 39.000 -0.035 0.000 1.298 104 F HN 0.328 nan 8.300 nan 0.000 0.455 105 N N 2.087 120.834 118.700 0.079 0.000 2.367 105 N HA 0.509 5.246 4.740 -0.005 0.000 0.278 105 N C -2.516 173.076 175.510 0.136 0.000 1.117 105 N CA -0.635 52.413 53.050 -0.004 0.000 0.867 105 N CB 2.246 40.674 38.487 -0.099 0.000 1.649 105 N HN 1.025 nan 8.380 nan 0.000 0.479 106 L N 1.233 122.544 121.223 0.148 0.000 2.454 106 L HA 0.588 4.925 4.340 -0.005 0.000 0.258 106 L C -2.876 174.058 176.870 0.108 0.000 1.025 106 L CA -1.275 53.645 54.840 0.134 0.000 0.901 106 L CB 1.416 43.574 42.059 0.166 0.000 1.210 106 L HN 0.407 nan 8.230 nan 0.000 0.457 107 P HA 0.389 nan 4.420 nan 0.000 0.285 107 P C -0.816 176.533 177.300 0.081 0.000 1.259 107 P CA 0.050 63.196 63.100 0.076 0.000 0.794 107 P CB 1.100 32.831 31.700 0.051 0.000 0.940 108 I N 2.319 122.949 120.570 0.100 0.000 2.330 108 I HA 0.227 4.394 4.170 -0.005 0.000 0.289 108 I C 1.508 177.682 176.117 0.095 0.000 1.001 108 I CA -0.116 61.243 61.300 0.098 0.000 1.193 108 I CB 1.569 39.645 38.000 0.126 0.000 1.345 108 I HN 0.423 nan 8.210 nan 0.000 0.461 109 E N 4.523 124.766 120.200 0.071 0.000 2.250 109 E HA 0.001 4.348 4.350 -0.005 0.000 0.192 109 E C 0.064 176.703 176.600 0.064 0.000 0.986 109 E CA 0.467 56.907 56.400 0.066 0.000 0.849 109 E CB 0.470 30.198 29.700 0.046 0.000 0.797 109 E HN 0.625 nan 8.360 nan 0.000 0.482 110 N N -0.783 117.949 118.700 0.054 0.000 2.578 110 N HA 0.410 5.147 4.740 -0.005 0.000 0.282 110 N C -0.971 174.558 175.510 0.031 0.000 1.119 110 N CA 0.520 53.593 53.050 0.038 0.000 0.948 110 N CB 1.826 40.328 38.487 0.025 0.000 1.546 110 N HN 0.236 nan 8.380 nan 0.000 0.525 111 G N 0.732 109.544 108.800 0.021 0.000 2.334 111 G HA2 0.265 4.222 3.960 -0.005 0.000 0.315 111 G HA3 0.265 4.222 3.960 -0.005 0.000 0.315 111 G C -2.531 172.386 174.900 0.029 0.000 1.284 111 G CA -0.870 44.240 45.100 0.017 0.000 0.985 111 G HN 0.511 nan 8.290 nan 0.000 0.504 112 L N -0.051 121.198 121.223 0.043 0.000 2.445 112 L HA 0.636 4.973 4.340 -0.005 0.000 0.262 112 L C 0.038 176.968 176.870 0.101 0.000 0.974 112 L CA -1.044 53.843 54.840 0.078 0.000 0.822 112 L CB 1.839 43.924 42.059 0.044 0.000 1.339 112 L HN 0.654 nan 8.230 nan 0.000 0.409 113 I N 3.889 124.545 120.570 0.144 0.000 2.471 113 I HA 0.174 4.341 4.170 -0.005 0.000 0.286 113 I C 1.054 177.242 176.117 0.119 0.000 1.079 113 I CA 0.117 61.477 61.300 0.100 0.000 1.398 113 I CB 1.099 39.180 38.000 0.134 0.000 1.403 113 I HN 0.483 nan 8.210 nan 0.000 0.530 114 V N 2.710 122.678 119.914 0.090 0.000 3.330 114 V HA 0.709 4.826 4.120 -0.005 0.000 0.309 114 V C 0.387 176.554 176.094 0.120 0.000 1.481 114 V CA 0.060 62.444 62.300 0.139 0.000 1.068 114 V CB 0.291 32.166 31.823 0.087 0.000 0.935 114 V HN 0.857 nan 8.190 nan 0.000 0.453 115 G N -0.337 108.495 108.800 0.055 0.000 2.519 115 G HA2 0.609 4.566 3.960 -0.005 0.000 0.292 115 G HA3 0.609 4.566 3.960 -0.005 0.000 0.292 115 G C -1.918 173.030 174.900 0.080 0.000 1.507 115 G CA -0.575 44.569 45.100 0.073 0.000 0.806 115 G HN 0.065 nan 8.290 nan 0.000 0.523 116 F N 0.202 120.527 119.950 0.626 0.000 2.603 116 F HA 0.801 5.326 4.527 -0.004 0.000 0.317 116 F C 0.360 176.514 175.800 0.590 0.000 1.066 116 F CA -0.648 57.736 58.000 0.641 0.000 0.941 116 F CB 3.067 42.591 39.000 0.873 0.000 1.291 116 F HN 0.688 nan 8.300 nan 0.000 0.472 117 K N 0.482 121.168 120.400 0.476 0.000 2.556 117 K HA 0.946 5.263 4.320 -0.005 0.000 0.274 117 K C -0.867 175.446 176.600 -0.479 0.000 0.966 117 K CA -1.030 55.234 56.287 -0.038 0.000 0.865 117 K CB 2.535 35.072 32.500 0.062 0.000 1.444 117 K HN 0.875 nan 8.250 nan 0.000 0.433 118 G N 0.005 108.090 108.800 -1.192 0.000 2.512 118 G HA2 0.377 4.333 3.960 -0.005 0.000 0.181 118 G HA3 0.377 4.333 3.960 -0.005 0.000 0.181 118 G C -1.635 172.573 174.900 -1.153 0.000 1.173 118 G CA -0.079 44.453 45.100 -0.946 0.000 0.988 118 G HN 0.880 nan 8.290 nan 0.000 0.485 119 S N -0.884 114.250 115.700 -0.943 0.000 2.543 119 S HA 0.689 5.156 4.470 -0.005 0.000 0.273 119 S C -1.653 172.783 174.600 -0.274 0.000 1.152 119 S CA -0.620 57.229 58.200 -0.584 0.000 0.910 119 S CB 1.047 63.709 63.200 -0.896 0.000 1.105 119 S HN 0.819 nan 8.310 nan 0.000 0.465 120 I N 4.203 124.713 120.570 -0.100 0.000 2.499 120 I HA 0.543 4.710 4.170 -0.005 0.000 0.288 120 I C 0.858 176.718 176.117 -0.428 0.000 1.048 120 I CA -0.647 60.558 61.300 -0.158 0.000 1.062 120 I CB 1.973 39.940 38.000 -0.055 0.000 1.238 120 I HN 0.819 nan 8.210 nan 0.000 0.426 121 G N 3.612 112.084 108.800 -0.546 0.000 2.887 121 G HA2 0.068 4.025 3.960 -0.005 0.000 0.210 121 G HA3 0.068 4.025 3.960 -0.005 0.000 0.210 121 G C 0.466 174.815 174.900 -0.919 0.000 1.964 121 G CA 0.396 44.827 45.100 -1.115 0.000 0.738 121 G HN 0.403 nan 8.290 nan 0.000 0.790 122 Y N -0.346 119.491 120.300 -0.772 0.000 2.220 122 Y HA 0.195 4.743 4.550 -0.003 0.000 0.291 122 Y C 1.070 176.429 175.900 -0.903 0.000 1.129 122 Y CA -0.218 57.352 58.100 -0.884 0.000 1.161 122 Y CB 0.038 37.658 38.460 -1.401 0.000 0.997 122 Y HN 0.168 nan 8.280 nan 0.000 0.522 123 W N -1.507 119.843 121.300 0.083 0.000 2.967 123 W HA 0.348 5.004 4.660 -0.008 0.000 0.342 123 W C -0.125 176.360 176.519 -0.057 0.000 1.162 123 W CA -1.762 55.623 57.345 0.067 0.000 1.085 123 W CB 0.462 30.011 29.460 0.147 0.000 1.460 123 W HN -0.364 nan 8.180 nan 0.000 0.584 124 M N 2.766 122.474 119.600 0.179 0.000 2.307 124 M HA -0.017 4.460 4.480 -0.005 0.000 0.346 124 M C 0.670 177.004 176.300 0.056 0.000 1.552 124 M CA 0.866 56.185 55.300 0.033 0.000 1.116 124 M CB 0.341 32.919 32.600 -0.037 0.000 1.889 124 M HN 0.286 nan 8.290 nan 0.000 0.460 125 D N 4.602 124.990 120.400 -0.020 0.000 2.162 125 D HA -0.014 4.623 4.640 -0.005 0.000 0.203 125 D C -0.446 175.957 176.300 0.172 0.000 0.967 125 D CA 1.532 55.570 54.000 0.064 0.000 0.840 125 D CB 0.070 40.878 40.800 0.014 0.000 0.972 125 D HN 0.719 nan 8.370 nan 0.000 0.482 126 Y N -1.518 118.807 120.300 0.042 0.000 2.774 126 Y HA 0.451 4.998 4.550 -0.005 0.000 0.346 126 Y C -1.667 174.317 175.900 0.141 0.000 1.222 126 Y CA -2.041 56.096 58.100 0.062 0.000 1.088 126 Y CB 0.508 38.975 38.460 0.012 0.000 1.354 126 Y HN -0.156 nan 8.280 nan 0.000 0.455 127 F N -0.561 119.445 119.950 0.094 0.000 2.678 127 F HA 0.907 5.432 4.527 -0.004 0.000 0.308 127 F C -1.752 174.073 175.800 0.043 0.000 1.118 127 F CA -1.506 56.501 58.000 0.012 0.000 0.959 127 F CB 1.616 40.592 39.000 -0.041 0.000 1.305 127 F HN 0.628 nan 8.300 nan 0.000 0.443 128 S N 2.491 118.023 115.700 -0.281 0.000 2.632 128 S HA 0.849 5.316 4.470 -0.005 0.000 0.289 128 S C -1.024 173.350 174.600 -0.375 0.000 1.115 128 S CA -0.881 57.080 58.200 -0.398 0.000 0.889 128 S CB 2.008 65.068 63.200 -0.234 0.000 1.116 128 S HN 0.698 nan 8.310 nan 0.000 0.486 129 M N 1.769 121.151 119.600 -0.363 0.000 2.465 129 M HA 0.487 4.964 4.480 -0.005 0.000 0.316 129 M C -1.738 174.451 176.300 -0.185 0.000 1.121 129 M CA -0.520 54.615 55.300 -0.275 0.000 0.934 129 M CB 1.535 33.970 32.600 -0.275 0.000 1.692 129 M HN 0.576 nan 8.290 nan 0.000 0.444 130 Y N 2.091 122.271 120.300 -0.199 0.000 2.308 130 Y HA 0.558 5.105 4.550 -0.005 0.000 0.329 130 Y C -0.583 175.256 175.900 -0.101 0.000 1.111 130 Y CA -0.504 57.523 58.100 -0.121 0.000 1.179 130 Y CB 0.754 39.158 38.460 -0.094 0.000 1.201 130 Y HN 0.408 nan 8.280 nan 0.000 0.483 131 L N 2.883 124.145 121.223 0.066 0.000 2.386 131 L HA 0.709 5.046 4.340 -0.005 0.000 0.271 131 L C -0.355 176.541 176.870 0.043 0.000 0.993 131 L CA -0.420 54.444 54.840 0.041 0.000 0.819 131 L CB 1.962 44.024 42.059 0.006 0.000 1.294 131 L HN 0.778 nan 8.230 nan 0.000 0.414 132 S N 2.327 118.051 115.700 0.040 0.000 2.656 132 S HA 0.744 5.210 4.470 -0.005 0.000 0.273 132 S C -0.953 173.656 174.600 0.016 0.000 1.168 132 S CA -0.910 57.305 58.200 0.025 0.000 0.817 132 S CB 1.142 64.356 63.200 0.024 0.000 1.146 132 S HN 0.241 nan 8.310 nan 0.000 0.475 133 L N 0.000 121.226 121.223 0.005 0.000 2.949 133 L HA 0.000 4.337 4.340 -0.005 0.000 0.249 133 L CA 0.000 54.837 54.840 -0.005 0.000 0.813 133 L CB 0.000 42.055 42.059 -0.007 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502