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 1ku8_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY 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 3.685 3.960 -0.458 0.000 0.244 1 G C 0.000 174.977 174.900 0.128 0.000 0.946 1 G CA 0.000 45.112 45.100 0.021 0.000 0.502 2 K N 0.522 121.022 120.400 0.166 0.000 2.248 2 K HA 0.638 4.683 4.320 -0.458 0.000 0.281 2 K C 0.578 177.266 176.600 0.146 0.000 1.054 2 K CA -0.225 56.182 56.287 0.201 0.000 0.903 2 K CB 0.946 33.616 32.500 0.284 0.000 1.077 2 K HN 0.794 nan 8.250 nan 0.000 0.474 3 A N 4.045 126.938 122.820 0.121 0.000 2.386 3 A HA 0.441 4.486 4.320 -0.458 0.000 0.248 3 A C -0.506 177.174 177.584 0.160 0.000 1.082 3 A CA -0.272 51.808 52.037 0.072 0.000 0.789 3 A CB -0.083 18.965 19.000 0.080 0.000 1.025 3 A HN 0.733 nan 8.150 nan 0.000 0.490 4 F N -0.814 119.106 119.950 -0.051 0.000 2.645 4 F HA 0.755 5.026 4.527 -0.426 0.000 0.310 4 F C -1.229 174.575 175.800 0.006 0.000 1.102 4 F CA -1.258 56.689 58.000 -0.089 0.000 0.952 4 F CB 1.953 40.659 39.000 -0.489 0.000 1.326 4 F HN 0.400 nan 8.300 nan 0.000 0.456 5 D N 1.761 122.304 120.400 0.238 0.000 2.365 5 D HA 0.207 4.572 4.640 -0.458 0.000 0.235 5 D C -0.450 176.068 176.300 0.363 0.000 1.368 5 D CA -0.241 53.897 54.000 0.229 0.000 1.001 5 D CB 1.122 42.016 40.800 0.157 0.000 1.364 5 D HN 0.598 nan 8.370 nan 0.000 0.577 6 D N 2.099 122.802 120.400 0.504 0.000 2.224 6 D HA 0.180 4.545 4.640 -0.458 0.000 0.205 6 D C 1.391 177.809 176.300 0.196 0.000 0.965 6 D CA 1.530 55.812 54.000 0.470 0.000 0.852 6 D CB 0.074 41.263 40.800 0.648 0.000 0.947 6 D HN 0.758 nan 8.370 nan 0.000 0.494 7 G N 0.125 108.891 108.800 -0.057 0.000 2.660 7 G HA2 0.105 3.791 3.960 -0.458 0.000 0.215 7 G HA3 0.105 3.791 3.960 -0.458 0.000 0.215 7 G C -0.555 173.623 174.900 -1.204 0.000 1.345 7 G CA -0.310 44.420 45.100 -0.617 0.000 0.877 7 G HN 0.535 nan 8.290 nan 0.000 0.549 8 A N -0.785 121.253 122.820 -1.302 0.000 2.324 8 A HA 0.973 5.018 4.320 -0.458 0.000 0.330 8 A C -0.512 176.315 177.584 -1.261 0.000 1.165 8 A CA -0.192 51.218 52.037 -1.046 0.000 0.813 8 A CB 0.942 19.571 19.000 -0.618 0.000 1.197 8 A HN 1.306 nan 8.150 nan 0.000 0.484 9 F N -0.620 119.078 119.950 -0.420 0.000 2.953 9 F HA 0.483 4.730 4.527 -0.465 0.000 0.360 9 F C 1.536 177.257 175.800 -0.132 0.000 1.249 9 F CA -0.244 57.565 58.000 -0.317 0.000 1.063 9 F CB 0.964 39.714 39.000 -0.416 0.000 1.500 9 F HN 0.428 nan 8.300 nan 0.000 0.517 10 T N -0.470 114.176 114.554 0.154 0.000 3.057 10 T HA 0.498 4.573 4.350 -0.458 0.000 0.254 10 T C 0.354 175.164 174.700 0.184 0.000 1.094 10 T CA 0.736 62.914 62.100 0.131 0.000 1.088 10 T CB 0.064 69.017 68.868 0.141 0.000 0.934 10 T HN 0.873 nan 8.240 nan 0.000 0.497 11 G N 0.382 109.291 108.800 0.181 0.000 2.317 11 G HA2 0.486 4.171 3.960 -0.458 0.000 0.293 11 G HA3 0.486 4.171 3.960 -0.458 0.000 0.293 11 G C -2.214 172.747 174.900 0.103 0.000 1.287 11 G CA -1.030 44.188 45.100 0.197 0.000 0.850 11 G HN 0.197 nan 8.290 nan 0.000 0.515 12 I N 0.179 120.790 120.570 0.068 0.000 2.498 12 I HA 0.486 4.381 4.170 -0.458 0.000 0.290 12 I C 0.957 176.983 176.117 -0.152 0.000 1.032 12 I CA -0.753 60.532 61.300 -0.024 0.000 1.073 12 I CB 2.554 40.623 38.000 0.116 0.000 1.251 12 I HN 0.608 nan 8.210 nan 0.000 0.426 13 R N 2.508 122.844 120.500 -0.272 0.000 2.191 13 R HA 0.277 4.343 4.340 -0.458 0.000 0.196 13 R C 0.063 176.252 176.300 -0.185 0.000 0.991 13 R CA 0.265 56.237 56.100 -0.214 0.000 1.075 13 R CB 0.813 30.952 30.300 -0.268 0.000 1.040 13 R HN 0.617 nan 8.270 nan 0.000 0.526 14 E N 0.281 120.312 120.200 -0.281 0.000 2.378 14 E HA 0.294 4.369 4.350 -0.458 0.000 0.283 14 E C -1.618 174.709 176.600 -0.453 0.000 0.979 14 E CA -0.473 55.733 56.400 -0.324 0.000 0.795 14 E CB 1.692 31.231 29.700 -0.268 0.000 1.221 14 E HN -0.048 nan 8.360 nan 0.000 0.428 15 I N 3.242 123.501 120.570 -0.519 0.000 2.436 15 I HA 0.377 4.272 4.170 -0.458 0.000 0.289 15 I C -0.737 175.018 176.117 -0.602 0.000 1.010 15 I CA -0.895 59.993 61.300 -0.686 0.000 1.098 15 I CB 1.717 39.206 38.000 -0.852 0.000 1.266 15 I HN 0.331 nan 8.210 nan 0.000 0.434 16 N N 7.923 126.249 118.700 -0.624 0.000 2.479 16 N HA 0.595 5.061 4.740 -0.458 0.000 0.261 16 N C -1.065 174.161 175.510 -0.474 0.000 0.979 16 N CA -0.429 52.339 53.050 -0.469 0.000 0.930 16 N CB 2.351 40.611 38.487 -0.378 0.000 1.172 16 N HN 0.397 nan 8.380 nan 0.000 0.499 17 L N -0.538 120.479 121.223 -0.343 0.000 2.250 17 L HA 0.868 4.933 4.340 -0.458 0.000 0.252 17 L C -0.017 176.783 176.870 -0.117 0.000 1.054 17 L CA -0.881 53.839 54.840 -0.200 0.000 0.856 17 L CB 1.566 43.589 42.059 -0.060 0.000 1.443 17 L HN 0.392 nan 8.230 nan 0.000 0.427 18 S N -0.852 114.816 115.700 -0.054 0.000 2.588 18 S HA 0.907 5.102 4.470 -0.458 0.000 0.275 18 S C -1.266 173.433 174.600 0.164 0.000 1.130 18 S CA -0.442 57.769 58.200 0.020 0.000 0.855 18 S CB 1.639 64.785 63.200 -0.090 0.000 1.116 18 S HN 1.477 nan 8.310 nan 0.000 0.472 19 Y N -0.666 119.729 120.300 0.158 0.000 2.638 19 Y HA 0.777 5.052 4.550 -0.458 0.000 0.335 19 Y C -1.601 174.564 175.900 0.443 0.000 1.155 19 Y CA -1.104 57.182 58.100 0.310 0.000 1.046 19 Y CB 1.122 39.720 38.460 0.229 0.000 1.303 19 Y HN 0.777 nan 8.280 nan 0.000 0.460 20 N N 1.657 120.600 118.700 0.404 0.000 2.480 20 N HA 0.259 4.724 4.740 -0.458 0.000 0.289 20 N C -0.384 175.256 175.510 0.217 0.000 1.073 20 N CA -0.572 52.563 53.050 0.141 0.000 0.885 20 N CB 2.082 40.608 38.487 0.065 0.000 1.421 20 N HN 0.912 nan 8.380 nan 0.000 0.503 21 K N 1.656 122.170 120.400 0.189 0.000 2.152 21 K HA -0.123 3.922 4.320 -0.458 0.000 0.206 21 K C 0.771 177.421 176.600 0.084 0.000 1.048 21 K CA 1.350 57.748 56.287 0.185 0.000 0.933 21 K CB 0.332 32.930 32.500 0.164 0.000 0.721 21 K HN 0.620 nan 8.250 nan 0.000 0.447 22 E N -0.234 119.993 120.200 0.045 0.000 2.274 22 E HA -0.109 3.966 4.350 -0.458 0.000 0.194 22 E C 1.522 178.107 176.600 -0.025 0.000 0.996 22 E CA 1.458 57.862 56.400 0.008 0.000 0.840 22 E CB 0.210 29.910 29.700 -0.000 0.000 0.772 22 E HN 0.479 nan 8.360 nan 0.000 0.491 23 T N -2.509 112.034 114.554 -0.019 0.000 2.964 23 T HA 0.673 4.749 4.350 -0.458 0.000 0.161 23 T C 0.355 174.950 174.700 -0.175 0.000 0.859 23 T CA -0.018 61.975 62.100 -0.178 0.000 1.015 23 T CB 0.460 69.213 68.868 -0.191 0.000 2.138 23 T HN 0.064 nan 8.240 nan 0.000 0.367 24 A N -0.196 122.582 122.820 -0.070 0.000 2.534 24 A HA 0.680 4.725 4.320 -0.458 0.000 0.300 24 A C -1.256 176.556 177.584 0.380 0.000 1.223 24 A CA -0.888 51.206 52.037 0.094 0.000 0.666 24 A CB 0.204 19.165 19.000 -0.067 0.000 1.316 24 A HN 0.538 nan 8.150 nan 0.000 0.468 25 I N 1.157 121.912 120.570 0.308 0.000 2.754 25 I HA 0.300 4.195 4.170 -0.458 0.000 0.285 25 I C 1.288 177.493 176.117 0.146 0.000 1.166 25 I CA 1.281 62.731 61.300 0.250 0.000 1.417 25 I CB 0.342 38.440 38.000 0.163 0.000 1.382 25 I HN 0.869 nan 8.210 nan 0.000 0.588 26 G N 5.336 113.985 108.800 -0.252 0.000 2.508 26 G HA2 0.095 3.780 3.960 -0.458 0.000 0.217 26 G HA3 0.095 3.780 3.960 -0.458 0.000 0.217 26 G C -0.133 174.480 174.900 -0.477 0.000 2.004 26 G CA -0.082 44.505 45.100 -0.855 0.000 0.750 26 G HN 0.531 nan 8.290 nan 0.000 0.730 27 D N -0.114 120.005 120.400 -0.468 0.000 2.344 27 D HA 0.516 4.881 4.640 -0.458 0.000 0.244 27 D C -1.418 174.836 176.300 -0.076 0.000 1.134 27 D CA 0.250 54.108 54.000 -0.237 0.000 0.930 27 D CB 2.064 42.727 40.800 -0.229 0.000 1.175 27 D HN 0.028 nan 8.370 nan 0.000 0.437 28 F N 0.977 120.772 119.950 -0.258 0.000 2.630 28 F HA 0.210 4.463 4.527 -0.455 0.000 0.325 28 F C -1.256 174.363 175.800 -0.302 0.000 1.184 28 F CA -0.473 57.366 58.000 -0.268 0.000 1.011 28 F CB 1.536 40.398 39.000 -0.230 0.000 1.268 28 F HN 0.025 nan 8.300 nan 0.000 0.480 29 Q N 5.291 124.623 119.800 -0.780 0.000 2.340 29 Q HA 0.653 4.719 4.340 -0.458 0.000 0.276 29 Q C -2.266 173.259 176.000 -0.793 0.000 1.048 29 Q CA -0.605 54.817 55.803 -0.635 0.000 0.832 29 Q CB 2.865 31.321 28.738 -0.471 0.000 1.373 29 Q HN 0.562 nan 8.270 nan 0.000 0.409 30 V N 2.357 121.887 119.914 -0.639 0.000 2.656 30 V HA 0.515 4.361 4.120 -0.458 0.000 0.307 30 V C -0.388 175.307 176.094 -0.665 0.000 1.051 30 V CA -0.813 61.023 62.300 -0.773 0.000 0.893 30 V CB 2.148 33.371 31.823 -1.000 0.000 0.999 30 V HN 0.584 nan 8.190 nan 0.000 0.426 31 V N 5.005 124.569 119.914 -0.584 0.000 2.318 31 V HA 0.415 4.260 4.120 -0.458 0.000 0.271 31 V C -0.542 175.282 176.094 -0.449 0.000 1.030 31 V CA -0.485 61.579 62.300 -0.392 0.000 0.844 31 V CB 0.375 32.029 31.823 -0.281 0.000 1.015 31 V HN 0.720 nan 8.190 nan 0.000 0.460 32 Y N 2.099 122.232 120.300 -0.277 0.000 2.344 32 Y HA 0.452 4.726 4.550 -0.461 0.000 0.330 32 Y C 0.507 176.230 175.900 -0.296 0.000 1.330 32 Y CA -0.562 57.326 58.100 -0.353 0.000 1.479 32 Y CB 0.769 38.761 38.460 -0.780 0.000 1.428 32 Y HN 0.589 nan 8.280 nan 0.000 0.544 33 D N 0.528 120.856 120.400 -0.120 0.000 2.217 33 D HA 0.379 4.744 4.640 -0.458 0.000 0.243 33 D C -1.770 174.557 176.300 0.045 0.000 1.054 33 D CA -0.466 53.412 54.000 -0.204 0.000 0.838 33 D CB 1.148 41.585 40.800 -0.605 0.000 1.162 33 D HN 0.326 nan 8.370 nan 0.000 0.472 34 L N 4.021 125.310 121.223 0.111 0.000 2.417 34 L HA 0.456 4.521 4.340 -0.458 0.000 0.259 34 L C -0.613 176.332 176.870 0.124 0.000 1.023 34 L CA -0.226 54.715 54.840 0.169 0.000 0.901 34 L CB -0.274 41.942 42.059 0.261 0.000 1.227 34 L HN 0.696 nan 8.230 nan 0.000 0.454 35 N N 3.686 122.453 118.700 0.112 0.000 2.735 35 N HA -0.195 4.270 4.740 -0.458 0.000 0.248 35 N C 0.908 176.489 175.510 0.118 0.000 1.083 35 N CA 0.874 53.987 53.050 0.105 0.000 0.703 35 N CB -1.041 37.491 38.487 0.075 0.000 1.005 35 N HN 1.128 nan 8.380 nan 0.000 0.550 36 G N -2.590 106.302 108.800 0.153 0.000 2.218 36 G HA2 -0.240 3.445 3.960 -0.458 0.000 0.216 36 G HA3 -0.240 3.445 3.960 -0.458 0.000 0.216 36 G C -0.066 174.910 174.900 0.127 0.000 0.994 36 G CA 0.150 45.350 45.100 0.167 0.000 0.637 36 G HN 0.451 nan 8.290 nan 0.000 0.505 37 S N 1.917 117.674 115.700 0.094 0.000 2.503 37 S HA 0.671 4.866 4.470 -0.458 0.000 0.301 37 S C -2.805 171.823 174.600 0.047 0.000 1.087 37 S CA -1.090 57.151 58.200 0.069 0.000 1.042 37 S CB 2.629 65.871 63.200 0.069 0.000 1.043 37 S HN 0.134 nan 8.310 nan 0.000 0.489 38 P HA 0.074 nan 4.420 nan 0.000 0.263 38 P C -1.332 175.984 177.300 0.026 0.000 1.195 38 P CA 0.074 63.160 63.100 -0.023 0.000 0.762 38 P CB 0.004 31.673 31.700 -0.052 0.000 0.799 39 Y N 4.472 124.717 120.300 -0.093 0.000 2.356 39 Y HA 0.342 4.622 4.550 -0.451 0.000 0.334 39 Y C -0.568 175.264 175.900 -0.113 0.000 0.958 39 Y CA -0.946 57.111 58.100 -0.072 0.000 1.196 39 Y CB 0.922 39.338 38.460 -0.074 0.000 1.137 39 Y HN 0.042 nan 8.280 nan 0.000 0.485 40 V N 7.423 127.165 119.914 -0.287 0.000 2.370 40 V HA 0.279 4.124 4.120 -0.458 0.000 0.257 40 V C 1.030 177.017 176.094 -0.179 0.000 1.064 40 V CA 0.012 62.181 62.300 -0.217 0.000 0.975 40 V CB -0.095 31.593 31.823 -0.224 0.000 1.067 40 V HN 0.991 nan 8.190 nan 0.000 0.485 41 G N 4.110 112.909 108.800 -0.002 0.000 2.594 41 G HA2 0.234 3.919 3.960 -0.458 0.000 0.243 41 G HA3 0.234 3.919 3.960 -0.458 0.000 0.243 41 G C -0.013 174.835 174.900 -0.086 0.000 1.229 41 G CA -0.437 44.738 45.100 0.124 0.000 0.843 41 G HN 0.572 nan 8.290 nan 0.000 0.578 42 Q N 0.203 119.961 119.800 -0.069 0.000 2.361 42 Q HA -0.000 4.065 4.340 -0.458 0.000 0.276 42 Q C 0.187 175.805 176.000 -0.636 0.000 1.022 42 Q CA -0.139 55.511 55.803 -0.255 0.000 0.898 42 Q CB 0.794 29.462 28.738 -0.116 0.000 1.246 42 Q HN 0.571 nan 8.270 nan 0.000 0.410 43 N N 2.347 120.756 118.700 -0.485 0.000 2.430 43 N HA -0.002 4.464 4.740 -0.458 0.000 0.265 43 N C -1.141 174.037 175.510 -0.553 0.000 1.100 43 N CA 0.063 52.815 53.050 -0.496 0.000 0.961 43 N CB 0.429 38.745 38.487 -0.283 0.000 1.075 43 N HN 0.288 nan 8.380 nan 0.000 0.478 44 H N 3.074 121.994 119.070 -0.250 0.000 2.641 44 H HA 0.272 4.558 4.556 -0.450 0.000 0.295 44 H C -0.125 175.086 175.328 -0.196 0.000 1.070 44 H CA -0.257 55.629 56.048 -0.270 0.000 1.257 44 H CB 0.586 29.971 29.762 -0.629 0.000 1.393 44 H HN 0.351 nan 8.280 nan 0.000 0.464 45 K N 1.236 121.611 120.400 -0.041 0.000 2.123 45 K HA 0.294 4.339 4.320 -0.458 0.000 0.259 45 K C 0.533 177.097 176.600 -0.060 0.000 0.960 45 K CA -0.690 55.560 56.287 -0.062 0.000 0.872 45 K CB 1.980 34.460 32.500 -0.032 0.000 1.079 45 K HN 0.375 nan 8.250 nan 0.000 0.440 46 S N 0.879 116.497 115.700 -0.137 0.000 2.593 46 S HA 0.087 4.282 4.470 -0.458 0.000 0.269 46 S C 0.650 175.259 174.600 0.015 0.000 1.334 46 S CA -0.460 57.627 58.200 -0.189 0.000 1.015 46 S CB 0.211 63.290 63.200 -0.202 0.000 0.912 46 S HN 0.455 nan 8.310 nan 0.000 0.541 47 F N 2.249 122.163 119.950 -0.059 0.000 2.558 47 F HA 0.243 4.496 4.527 -0.457 0.000 0.298 47 F C 0.985 176.675 175.800 -0.184 0.000 1.119 47 F CA -0.266 57.694 58.000 -0.067 0.000 1.451 47 F CB -1.038 37.992 39.000 0.049 0.000 1.091 47 F HN 0.513 nan 8.300 nan 0.000 0.563 48 I N -2.954 117.560 120.570 -0.093 0.000 3.237 48 I HA 0.722 4.617 4.170 -0.458 0.000 0.308 48 I C 0.291 176.423 176.117 0.026 0.000 1.093 48 I CA -0.865 60.327 61.300 -0.179 0.000 1.001 48 I CB 1.840 39.537 38.000 -0.505 0.000 1.245 48 I HN -0.126 nan 8.210 nan 0.000 0.485 49 T N -2.382 112.128 114.554 -0.074 0.000 2.804 49 T HA 0.732 4.808 4.350 -0.458 0.000 0.272 49 T C 0.693 175.233 174.700 -0.268 0.000 0.986 49 T CA -0.334 61.752 62.100 -0.024 0.000 0.999 49 T CB 0.984 69.838 68.868 -0.023 0.000 1.307 49 T HN 1.800 nan 8.240 nan 0.000 0.586 50 G N -0.417 108.267 108.800 -0.193 0.000 2.163 50 G HA2 -0.123 3.562 3.960 -0.458 0.000 0.213 50 G HA3 -0.123 3.562 3.960 -0.458 0.000 0.213 50 G C -0.180 174.526 174.900 -0.324 0.000 0.991 50 G CA -0.363 44.571 45.100 -0.276 0.000 0.653 50 G HN 0.647 nan 8.290 nan 0.000 0.518 51 F N 1.388 121.301 119.950 -0.062 0.000 2.380 51 F HA 0.606 4.860 4.527 -0.454 0.000 0.325 51 F C 1.168 176.870 175.800 -0.163 0.000 1.136 51 F CA 0.045 57.986 58.000 -0.098 0.000 1.171 51 F CB 1.092 40.061 39.000 -0.050 0.000 1.230 51 F HN -0.087 nan 8.300 nan 0.000 0.554 52 T N 4.232 118.729 114.554 -0.095 0.000 2.744 52 T HA 0.294 4.369 4.350 -0.458 0.000 0.291 52 T C -2.523 172.117 174.700 -0.099 0.000 0.957 52 T CA -1.298 60.678 62.100 -0.206 0.000 1.002 52 T CB 1.018 69.587 68.868 -0.497 0.000 0.919 52 T HN 0.239 nan 8.240 nan 0.000 0.468 53 P HA 0.432 nan 4.420 nan 0.000 0.278 53 P C -1.117 176.172 177.300 -0.019 0.000 1.238 53 P CA -0.428 62.656 63.100 -0.027 0.000 0.794 53 P CB 1.082 32.755 31.700 -0.044 0.000 0.955 54 V N 3.200 123.061 119.914 -0.089 0.000 2.760 54 V HA 0.453 4.298 4.120 -0.458 0.000 0.309 54 V C -0.021 175.934 176.094 -0.232 0.000 1.077 54 V CA -0.583 61.606 62.300 -0.184 0.000 0.910 54 V CB 2.194 33.734 31.823 -0.471 0.000 1.008 54 V HN 0.568 nan 8.190 nan 0.000 0.424 55 K N 4.602 124.887 120.400 -0.190 0.000 2.463 55 K HA 0.673 4.718 4.320 -0.458 0.000 0.255 55 K C -1.567 174.909 176.600 -0.206 0.000 0.942 55 K CA -0.578 55.583 56.287 -0.211 0.000 0.814 55 K CB 1.553 33.961 32.500 -0.153 0.000 1.122 55 K HN 0.677 nan 8.250 nan 0.000 0.425 56 I N 3.708 124.087 120.570 -0.317 0.000 2.388 56 I HA 0.143 4.039 4.170 -0.458 0.000 0.281 56 I C -0.575 175.316 176.117 -0.375 0.000 1.046 56 I CA -0.513 60.536 61.300 -0.418 0.000 1.187 56 I CB 1.732 39.351 38.000 -0.634 0.000 1.351 56 I HN 0.510 nan 8.210 nan 0.000 0.472 57 S N 7.384 122.944 115.700 -0.232 0.000 2.404 57 S HA 0.477 4.673 4.470 -0.458 0.000 0.309 57 S C 0.043 174.584 174.600 -0.099 0.000 1.076 57 S CA -0.593 57.517 58.200 -0.150 0.000 1.095 57 S CB 0.290 63.446 63.200 -0.074 0.000 0.972 57 S HN 0.367 nan 8.310 nan 0.000 0.484 58 L N 2.367 123.532 121.223 -0.096 0.000 2.395 58 L HA 0.325 4.390 4.340 -0.458 0.000 0.269 58 L C 0.661 177.587 176.870 0.093 0.000 1.133 58 L CA -0.704 54.141 54.840 0.009 0.000 0.812 58 L CB 0.432 42.511 42.059 0.032 0.000 1.125 58 L HN 0.438 nan 8.230 nan 0.000 0.452 59 D N 2.319 122.789 120.400 0.116 0.000 2.608 59 D HA 0.049 4.414 4.640 -0.458 0.000 0.224 59 D C -0.353 176.035 176.300 0.146 0.000 1.123 59 D CA -0.277 53.791 54.000 0.113 0.000 1.030 59 D CB -0.350 40.499 40.800 0.081 0.000 1.093 59 D HN 0.193 nan 8.370 nan 0.000 0.497 60 F N 2.901 122.882 119.950 0.051 0.000 2.484 60 F HA 0.293 4.545 4.527 -0.458 0.000 0.360 60 F C -1.131 174.709 175.800 0.067 0.000 1.101 60 F CA -1.627 56.417 58.000 0.073 0.000 1.251 60 F CB 1.013 40.048 39.000 0.057 0.000 1.132 60 F HN 0.184 nan 8.300 nan 0.000 0.570 61 P HA 0.064 nan 4.420 nan 0.000 0.261 61 P C 0.801 177.971 177.300 -0.218 0.000 1.268 61 P CA 0.379 62.895 63.100 -0.974 0.000 0.833 61 P CB 0.388 31.417 31.700 -1.118 0.000 1.231 62 S N 0.253 115.901 115.700 -0.086 0.000 2.382 62 S HA -0.109 4.086 4.470 -0.458 0.000 0.228 62 S C 0.982 175.652 174.600 0.117 0.000 1.027 62 S CA 0.855 59.075 58.200 0.034 0.000 0.991 62 S CB -0.220 62.990 63.200 0.017 0.000 0.823 62 S HN 0.411 nan 8.310 nan 0.000 0.469 63 E N 0.177 120.448 120.200 0.117 0.000 2.166 63 E HA 0.479 4.555 4.350 -0.458 0.000 0.275 63 E C -1.404 175.319 176.600 0.204 0.000 0.941 63 E CA -0.846 55.599 56.400 0.076 0.000 0.784 63 E CB 0.899 30.650 29.700 0.086 0.000 1.115 63 E HN 0.399 nan 8.360 nan 0.000 0.399 64 Y N 1.218 121.606 120.300 0.146 0.000 2.581 64 Y HA 0.471 4.745 4.550 -0.460 0.000 0.337 64 Y C -0.876 175.137 175.900 0.187 0.000 1.108 64 Y CA -1.360 56.847 58.100 0.177 0.000 1.033 64 Y CB 0.420 38.980 38.460 0.167 0.000 1.318 64 Y HN 0.311 nan 8.280 nan 0.000 0.459 65 I N 3.251 124.035 120.570 0.357 0.000 2.618 65 I HA 0.055 3.950 4.170 -0.458 0.000 0.284 65 I C 0.703 177.021 176.117 0.335 0.000 1.146 65 I CA 0.619 62.114 61.300 0.325 0.000 1.425 65 I CB 0.782 39.025 38.000 0.404 0.000 1.383 65 I HN 0.847 nan 8.210 nan 0.000 0.562 66 M N 4.137 123.874 119.600 0.228 0.000 2.379 66 M HA 0.240 4.445 4.480 -0.458 0.000 0.265 66 M C 0.199 176.600 176.300 0.169 0.000 1.095 66 M CA 0.397 55.819 55.300 0.203 0.000 1.075 66 M CB 0.659 33.330 32.600 0.119 0.000 1.443 66 M HN 0.587 nan 8.290 nan 0.000 0.519 67 E N 0.282 120.586 120.200 0.173 0.000 2.381 67 E HA 0.415 4.490 4.350 -0.458 0.000 0.286 67 E C -1.833 174.843 176.600 0.126 0.000 0.960 67 E CA -0.478 56.001 56.400 0.130 0.000 0.793 67 E CB 2.600 32.343 29.700 0.072 0.000 1.225 67 E HN -0.128 nan 8.360 nan 0.000 0.420 68 V N 3.112 123.089 119.914 0.105 0.000 2.487 68 V HA 0.636 4.481 4.120 -0.458 0.000 0.298 68 V C -0.417 175.663 176.094 -0.024 0.000 1.028 68 V CA -0.342 61.969 62.300 0.017 0.000 0.860 68 V CB 1.466 33.415 31.823 0.209 0.000 0.991 68 V HN 0.743 nan 8.190 nan 0.000 0.427 69 S N 2.926 118.486 115.700 -0.232 0.000 2.651 69 S HA 1.041 5.236 4.470 -0.458 0.000 0.279 69 S C -0.314 173.839 174.600 -0.745 0.000 1.148 69 S CA -0.096 57.800 58.200 -0.507 0.000 0.837 69 S CB 2.481 65.466 63.200 -0.359 0.000 1.138 69 S HN 1.536 nan 8.310 nan 0.000 0.478 70 G N -0.409 107.602 108.800 -1.315 0.000 2.341 70 G HA2 0.521 4.206 3.960 -0.458 0.000 0.299 70 G HA3 0.521 4.206 3.960 -0.458 0.000 0.299 70 G C -2.619 171.825 174.900 -0.759 0.000 1.274 70 G CA -0.659 43.984 45.100 -0.761 0.000 0.853 70 G HN 0.673 nan 8.290 nan 0.000 0.493 71 Y N -0.038 120.255 120.300 -0.012 0.000 2.492 71 Y HA 0.673 4.950 4.550 -0.455 0.000 0.346 71 Y C 0.430 176.493 175.900 0.271 0.000 0.997 71 Y CA -0.399 57.778 58.100 0.129 0.000 1.025 71 Y CB 2.726 41.211 38.460 0.041 0.000 1.263 71 Y HN 0.742 nan 8.280 nan 0.000 0.454 72 T N -0.488 114.292 114.554 0.376 0.000 2.856 72 T HA 0.963 5.038 4.350 -0.458 0.000 0.283 72 T C -0.107 174.713 174.700 0.201 0.000 1.008 72 T CA -0.559 61.705 62.100 0.273 0.000 0.997 72 T CB 1.894 70.887 68.868 0.208 0.000 0.992 72 T HN 1.044 nan 8.240 nan 0.000 0.454 73 G N 1.245 110.135 108.800 0.150 0.000 2.550 73 G HA2 0.410 4.095 3.960 -0.458 0.000 0.293 73 G HA3 0.410 4.095 3.960 -0.458 0.000 0.293 73 G C -1.659 173.283 174.900 0.071 0.000 1.402 73 G CA -1.066 44.095 45.100 0.102 0.000 0.784 73 G HN 0.795 nan 8.290 nan 0.000 0.482 74 N N -0.581 118.145 118.700 0.045 0.000 2.499 74 N HA 0.493 4.958 4.740 -0.458 0.000 0.281 74 N C -1.094 174.405 175.510 -0.018 0.000 1.098 74 N CA -0.044 53.026 53.050 0.033 0.000 0.979 74 N CB 2.186 40.689 38.487 0.026 0.000 1.121 74 N HN 0.182 nan 8.380 nan 0.000 0.466 75 V N 1.627 121.526 119.914 -0.024 0.000 2.532 75 V HA 0.097 3.942 4.120 -0.458 0.000 0.294 75 V C 0.160 176.283 176.094 0.048 0.000 1.036 75 V CA -0.603 61.603 62.300 -0.158 0.000 0.876 75 V CB 1.390 32.852 31.823 -0.602 0.000 1.012 75 V HN 0.858 nan 8.190 nan 0.000 0.432 76 S N 3.748 119.503 115.700 0.093 0.000 3.641 76 S HA -0.212 3.983 4.470 -0.458 0.000 0.346 76 S C 1.492 176.185 174.600 0.155 0.000 1.074 76 S CA 1.630 59.966 58.200 0.226 0.000 1.026 76 S CB -1.226 62.263 63.200 0.482 0.000 0.908 76 S HN 2.278 nan 8.310 nan 0.000 0.479 77 G N -1.380 107.439 108.800 0.030 0.000 2.225 77 G HA2 -0.348 3.337 3.960 -0.458 0.000 0.254 77 G HA3 -0.348 3.337 3.960 -0.458 0.000 0.254 77 G C -0.124 174.668 174.900 -0.181 0.000 0.988 77 G CA 0.430 45.456 45.100 -0.123 0.000 0.625 77 G HN 0.716 nan 8.290 nan 0.000 0.527 78 Y N 0.091 120.453 120.300 0.103 0.000 2.334 78 Y HA 0.557 4.831 4.550 -0.459 0.000 0.328 78 Y C 0.789 176.751 175.900 0.103 0.000 1.130 78 Y CA -0.914 57.261 58.100 0.124 0.000 1.163 78 Y CB 1.791 40.375 38.460 0.207 0.000 1.207 78 Y HN 0.037 nan 8.280 nan 0.000 0.471 79 V N 5.255 125.318 119.914 0.248 0.000 2.432 79 V HA 0.407 4.252 4.120 -0.458 0.000 0.271 79 V C 0.017 176.242 176.094 0.218 0.000 1.046 79 V CA -0.373 62.034 62.300 0.179 0.000 0.945 79 V CB 0.290 32.193 31.823 0.134 0.000 0.992 79 V HN 0.649 nan 8.190 nan 0.000 0.471 80 V N 3.412 123.440 119.914 0.190 0.000 3.156 80 V HA 0.673 4.518 4.120 -0.458 0.000 0.310 80 V C -0.443 175.768 176.094 0.195 0.000 1.234 80 V CA -0.966 61.460 62.300 0.209 0.000 1.065 80 V CB 2.183 34.151 31.823 0.241 0.000 1.088 80 V HN 0.311 nan 8.190 nan 0.000 0.451 81 V N 2.261 122.306 119.914 0.217 0.000 2.372 81 V HA 0.398 4.244 4.120 -0.458 0.000 0.261 81 V C 1.372 177.595 176.094 0.216 0.000 1.055 81 V CA -0.105 62.346 62.300 0.252 0.000 0.930 81 V CB 0.214 32.195 31.823 0.262 0.000 1.031 81 V HN 0.888 nan 8.190 nan 0.000 0.479 82 R N 2.205 122.832 120.500 0.211 0.000 2.161 82 R HA 0.160 4.226 4.340 -0.458 0.000 0.213 82 R C 0.754 177.159 176.300 0.175 0.000 1.055 82 R CA 0.443 56.636 56.100 0.155 0.000 0.996 82 R CB 0.425 30.789 30.300 0.107 0.000 0.901 82 R HN 0.593 nan 8.270 nan 0.000 0.456 83 S N -0.231 115.600 115.700 0.219 0.000 2.550 83 S HA 0.603 4.798 4.470 -0.458 0.000 0.270 83 S C -1.688 173.010 174.600 0.162 0.000 1.145 83 S CA -0.745 57.559 58.200 0.173 0.000 0.852 83 S CB 1.294 64.578 63.200 0.140 0.000 1.119 83 S HN 0.050 nan 8.310 nan 0.000 0.465 84 L N 2.096 123.378 121.223 0.098 0.000 2.445 84 L HA 0.654 4.720 4.340 -0.458 0.000 0.262 84 L C -0.941 175.891 176.870 -0.063 0.000 0.974 84 L CA -0.560 54.285 54.840 0.009 0.000 0.822 84 L CB 2.783 44.896 42.059 0.090 0.000 1.339 84 L HN 0.647 nan 8.230 nan 0.000 0.409 85 T N 1.610 116.019 114.554 -0.242 0.000 2.921 85 T HA 0.598 4.673 4.350 -0.458 0.000 0.297 85 T C -1.164 173.374 174.700 -0.269 0.000 1.013 85 T CA -0.367 61.629 62.100 -0.173 0.000 0.990 85 T CB 1.095 69.873 68.868 -0.149 0.000 1.023 85 T HN 0.126 nan 8.240 nan 0.000 0.447 86 F N 2.598 122.650 119.950 0.169 0.000 2.403 86 F HA 0.506 4.753 4.527 -0.466 0.000 0.355 86 F C 0.426 176.376 175.800 0.251 0.000 1.119 86 F CA -0.932 57.207 58.000 0.232 0.000 1.007 86 F CB 1.488 40.644 39.000 0.260 0.000 1.194 86 F HN 0.219 nan 8.300 nan 0.000 0.443 87 K N 2.702 123.277 120.400 0.293 0.000 2.185 87 K HA 0.577 4.622 4.320 -0.458 0.000 0.269 87 K C -0.054 176.676 176.600 0.216 0.000 0.987 87 K CA -0.370 56.042 56.287 0.209 0.000 0.865 87 K CB 1.206 33.763 32.500 0.095 0.000 1.090 87 K HN 0.757 nan 8.250 nan 0.000 0.450 88 T N -0.404 114.258 114.554 0.181 0.000 2.870 88 T HA 0.196 4.271 4.350 -0.458 0.000 0.277 88 T C 0.958 175.627 174.700 -0.052 0.000 1.000 88 T CA -0.747 61.401 62.100 0.079 0.000 0.982 88 T CB 0.750 69.704 68.868 0.143 0.000 1.249 88 T HN 0.673 nan 8.240 nan 0.000 0.589 89 N N 0.098 118.662 118.700 -0.227 0.000 2.521 89 N HA 0.019 4.484 4.740 -0.458 0.000 0.188 89 N C 0.735 176.177 175.510 -0.113 0.000 1.146 89 N CA 0.131 53.051 53.050 -0.217 0.000 0.893 89 N CB -0.055 38.180 38.487 -0.420 0.000 0.975 89 N HN 0.408 nan 8.380 nan 0.000 0.451 90 K N -0.043 120.316 120.400 -0.069 0.000 2.424 90 K HA 0.288 4.333 4.320 -0.458 0.000 0.200 90 K C 0.114 176.687 176.600 -0.046 0.000 1.279 90 K CA 0.650 56.916 56.287 -0.035 0.000 0.918 90 K CB 1.037 33.536 32.500 -0.002 0.000 1.287 90 K HN 0.172 nan 8.250 nan 0.000 0.502 91 K N -0.307 120.059 120.400 -0.056 0.000 2.533 91 K HA 0.419 4.465 4.320 -0.458 0.000 0.284 91 K C -1.187 175.281 176.600 -0.220 0.000 1.025 91 K CA -0.585 55.590 56.287 -0.186 0.000 0.900 91 K CB 1.846 34.134 32.500 -0.354 0.000 1.519 91 K HN -0.283 nan 8.250 nan 0.000 0.432 92 T N 1.381 115.744 114.554 -0.318 0.000 2.792 92 T HA 0.453 4.528 4.350 -0.458 0.000 0.280 92 T C -1.484 173.018 174.700 -0.330 0.000 0.990 92 T CA -0.561 61.422 62.100 -0.196 0.000 0.960 92 T CB 0.213 69.018 68.868 -0.104 0.000 0.939 92 T HN 0.293 nan 8.240 nan 0.000 0.439 93 Y N 1.928 122.281 120.300 0.088 0.000 2.356 93 Y HA 0.636 4.911 4.550 -0.457 0.000 0.334 93 Y C 0.929 176.779 175.900 -0.083 0.000 0.958 93 Y CA -0.276 57.899 58.100 0.126 0.000 1.196 93 Y CB 1.381 40.020 38.460 0.299 0.000 1.137 93 Y HN 1.080 nan 8.280 nan 0.000 0.485 94 G N 3.364 111.920 108.800 -0.406 0.000 2.343 94 G HA2 -0.001 3.684 3.960 -0.458 0.000 0.562 94 G HA3 -0.001 3.684 3.960 -0.458 0.000 0.562 94 G C -3.128 171.486 174.900 -0.476 0.000 1.269 94 G CA -1.421 43.089 45.100 -0.984 0.000 1.011 94 G HN 0.421 nan 8.290 nan 0.000 0.498 95 P HA 0.499 nan 4.420 nan 0.000 0.274 95 P C -1.508 175.408 177.300 -0.639 0.000 1.231 95 P CA 0.003 62.834 63.100 -0.447 0.000 0.790 95 P CB 0.513 32.090 31.700 -0.206 0.000 0.951 96 Y N 0.459 120.621 120.300 -0.230 0.000 2.345 96 Y HA 0.562 4.835 4.550 -0.461 0.000 0.331 96 Y C 1.126 176.779 175.900 -0.411 0.000 0.959 96 Y CA -0.039 57.674 58.100 -0.645 0.000 1.204 96 Y CB 1.279 39.379 38.460 -0.600 0.000 1.135 96 Y HN 0.887 nan 8.280 nan 0.000 0.477 97 G N 0.414 109.102 108.800 -0.186 0.000 2.650 97 G HA2 0.087 3.772 3.960 -0.458 0.000 0.686 97 G HA3 0.087 3.772 3.960 -0.458 0.000 0.686 97 G C -0.950 173.963 174.900 0.023 0.000 1.205 97 G CA -0.850 44.318 45.100 0.114 0.000 0.781 97 G HN 1.038 nan 8.290 nan 0.000 0.648 98 V N -0.868 119.062 119.914 0.026 0.000 2.655 98 V HA 0.612 4.457 4.120 -0.458 0.000 0.300 98 V C 1.333 177.297 176.094 -0.216 0.000 1.044 98 V CA 0.653 62.910 62.300 -0.072 0.000 1.095 98 V CB 1.026 32.815 31.823 -0.055 0.000 0.952 98 V HN 1.933 nan 8.190 nan 0.000 0.485 99 T N 1.416 115.753 114.554 -0.362 0.000 4.098 99 T HA 0.440 4.515 4.350 -0.458 0.000 0.291 99 T C 0.299 174.347 174.700 -1.086 0.000 1.440 99 T CA -0.132 61.432 62.100 -0.892 0.000 1.164 99 T CB -0.775 67.727 68.868 -0.610 0.000 1.313 99 T HN 0.754 nan 8.240 nan 0.000 0.951 100 S N 0.467 115.726 115.700 -0.736 0.000 2.548 100 S HA 0.911 5.106 4.470 -0.458 0.000 0.286 100 S C 0.412 174.977 174.600 -0.060 0.000 1.098 100 S CA -0.006 57.994 58.200 -0.332 0.000 0.930 100 S CB 1.833 64.940 63.200 -0.156 0.000 1.070 100 S HN 1.207 nan 8.310 nan 0.000 0.480 101 G N 1.327 110.201 108.800 0.123 0.000 2.297 101 G HA2 -0.000 3.685 3.960 -0.458 0.000 0.209 101 G HA3 -0.000 3.685 3.960 -0.458 0.000 0.209 101 G C -0.987 174.087 174.900 0.289 0.000 1.267 101 G CA -0.666 44.559 45.100 0.208 0.000 1.127 101 G HN 0.739 nan 8.290 nan 0.000 0.498 102 T N 4.341 119.034 114.554 0.232 0.000 2.744 102 T HA 0.631 4.706 4.350 -0.458 0.000 0.291 102 T C -2.023 172.711 174.700 0.057 0.000 0.957 102 T CA -0.395 61.791 62.100 0.143 0.000 1.002 102 T CB 1.829 70.760 68.868 0.105 0.000 0.919 102 T HN 0.575 nan 8.240 nan 0.000 0.468 103 P HA 0.498 nan 4.420 nan 0.000 0.276 103 P C -1.056 176.136 177.300 -0.180 0.000 1.252 103 P CA -0.529 62.252 63.100 -0.532 0.000 0.802 103 P CB 0.671 32.037 31.700 -0.556 0.000 1.035 104 F N -1.102 118.671 119.950 -0.295 0.000 2.654 104 F HA 0.646 4.907 4.527 -0.443 0.000 0.308 104 F C -1.638 174.082 175.800 -0.133 0.000 1.108 104 F CA -0.981 56.926 58.000 -0.155 0.000 0.957 104 F CB 1.699 40.640 39.000 -0.098 0.000 1.309 104 F HN 0.394 nan 8.300 nan 0.000 0.446 105 N N 2.511 121.226 118.700 0.025 0.000 2.446 105 N HA 0.494 4.960 4.740 -0.458 0.000 0.272 105 N C -2.566 173.000 175.510 0.094 0.000 1.127 105 N CA -0.586 52.441 53.050 -0.037 0.000 0.896 105 N CB 2.320 40.732 38.487 -0.124 0.000 1.658 105 N HN 1.002 nan 8.380 nan 0.000 0.483 106 L N 1.667 122.959 121.223 0.115 0.000 2.417 106 L HA 0.583 4.648 4.340 -0.458 0.000 0.259 106 L C -2.841 174.085 176.870 0.093 0.000 1.023 106 L CA -1.297 53.610 54.840 0.111 0.000 0.901 106 L CB 1.304 43.452 42.059 0.149 0.000 1.227 106 L HN 0.421 nan 8.230 nan 0.000 0.454 107 P HA 0.408 nan 4.420 nan 0.000 0.284 107 P C -0.885 176.463 177.300 0.080 0.000 1.253 107 P CA -0.039 63.102 63.100 0.068 0.000 0.800 107 P CB 1.201 32.928 31.700 0.045 0.000 0.961 108 I N 1.960 122.590 120.570 0.102 0.000 2.382 108 I HA 0.241 4.136 4.170 -0.458 0.000 0.286 108 I C 1.405 177.584 176.117 0.102 0.000 1.002 108 I CA -0.244 61.118 61.300 0.104 0.000 1.135 108 I CB 1.952 40.033 38.000 0.135 0.000 1.288 108 I HN 0.424 nan 8.210 nan 0.000 0.448 109 E N 5.000 125.246 120.200 0.076 0.000 2.140 109 E HA 0.050 4.126 4.350 -0.458 0.000 0.191 109 E C 0.386 177.027 176.600 0.069 0.000 0.973 109 E CA 0.486 56.927 56.400 0.069 0.000 0.829 109 E CB 0.524 30.252 29.700 0.047 0.000 0.781 109 E HN 0.641 nan 8.360 nan 0.000 0.466 110 N N -0.837 117.898 118.700 0.057 0.000 2.425 110 N HA 0.386 4.851 4.740 -0.458 0.000 0.289 110 N C -0.939 174.592 175.510 0.034 0.000 1.074 110 N CA 0.349 53.423 53.050 0.041 0.000 0.905 110 N CB 1.839 40.342 38.487 0.027 0.000 1.586 110 N HN 0.263 nan 8.380 nan 0.000 0.490 111 G N 1.403 110.213 108.800 0.016 0.000 2.353 111 G HA2 0.084 3.770 3.960 -0.458 0.000 0.615 111 G HA3 0.084 3.770 3.960 -0.458 0.000 0.615 111 G C -2.057 172.855 174.900 0.021 0.000 1.280 111 G CA -0.883 44.225 45.100 0.014 0.000 1.000 111 G HN 0.500 nan 8.290 nan 0.000 0.516 112 L N -0.516 120.732 121.223 0.042 0.000 2.434 112 L HA 0.609 4.674 4.340 -0.458 0.000 0.260 112 L C 0.037 176.974 176.870 0.111 0.000 0.983 112 L CA -0.980 53.908 54.840 0.080 0.000 0.820 112 L CB 2.376 44.468 42.059 0.055 0.000 1.361 112 L HN 0.581 nan 8.230 nan 0.000 0.410 113 I N 2.537 123.198 120.570 0.152 0.000 2.396 113 I HA 0.094 3.989 4.170 -0.458 0.000 0.289 113 I C 0.800 177.006 176.117 0.148 0.000 1.056 113 I CA -0.133 61.239 61.300 0.121 0.000 1.365 113 I CB 1.242 39.321 38.000 0.131 0.000 1.407 113 I HN 0.452 nan 8.210 nan 0.000 0.509 114 V N 2.488 122.484 119.914 0.137 0.000 3.253 114 V HA 0.700 4.545 4.120 -0.458 0.000 0.320 114 V C 0.322 176.529 176.094 0.188 0.000 1.442 114 V CA -0.002 62.405 62.300 0.178 0.000 1.097 114 V CB -0.033 31.851 31.823 0.102 0.000 1.008 114 V HN 0.856 nan 8.190 nan 0.000 0.463 115 G N -0.265 108.652 108.800 0.195 0.000 2.411 115 G HA2 0.568 4.253 3.960 -0.458 0.000 0.295 115 G HA3 0.568 4.253 3.960 -0.458 0.000 0.295 115 G C -1.863 173.229 174.900 0.321 0.000 1.542 115 G CA -0.592 44.663 45.100 0.258 0.000 0.814 115 G HN 0.100 nan 8.290 nan 0.000 0.557 116 F N 0.358 120.734 119.950 0.709 0.000 2.588 116 F HA 0.790 5.054 4.527 -0.439 0.000 0.314 116 F C 0.364 176.519 175.800 0.592 0.000 1.069 116 F CA -0.703 57.718 58.000 0.702 0.000 0.931 116 F CB 3.075 42.576 39.000 0.835 0.000 1.260 116 F HN 0.706 nan 8.300 nan 0.000 0.465 117 K N 0.712 121.396 120.400 0.472 0.000 2.533 117 K HA 0.971 5.017 4.320 -0.458 0.000 0.272 117 K C -0.843 175.398 176.600 -0.599 0.000 0.985 117 K CA -0.964 55.240 56.287 -0.140 0.000 0.876 117 K CB 2.638 35.159 32.500 0.035 0.000 1.452 117 K HN 0.871 nan 8.250 nan 0.000 0.439 118 G N -0.066 107.964 108.800 -1.283 0.000 2.452 118 G HA2 0.348 4.033 3.960 -0.458 0.000 0.224 118 G HA3 0.348 4.033 3.960 -0.458 0.000 0.224 118 G C -1.655 172.684 174.900 -0.935 0.000 1.208 118 G CA -0.072 44.496 45.100 -0.886 0.000 0.946 118 G HN 0.860 nan 8.290 nan 0.000 0.481 119 S N -0.900 114.353 115.700 -0.744 0.000 2.543 119 S HA 0.708 4.903 4.470 -0.458 0.000 0.273 119 S C -1.623 172.857 174.600 -0.200 0.000 1.152 119 S CA -0.633 57.294 58.200 -0.455 0.000 0.910 119 S CB 1.052 63.730 63.200 -0.870 0.000 1.105 119 S HN 0.865 nan 8.310 nan 0.000 0.465 120 I N 3.997 124.535 120.570 -0.054 0.000 2.534 120 I HA 0.560 4.455 4.170 -0.458 0.000 0.288 120 I C 0.793 176.673 176.117 -0.395 0.000 1.077 120 I CA -0.708 60.506 61.300 -0.143 0.000 1.051 120 I CB 2.050 40.002 38.000 -0.081 0.000 1.234 120 I HN 0.810 nan 8.210 nan 0.000 0.425 121 G N 3.339 111.778 108.800 -0.601 0.000 3.110 121 G HA2 0.096 3.781 3.960 -0.458 0.000 0.207 121 G HA3 0.096 3.781 3.960 -0.458 0.000 0.207 121 G C 0.350 174.516 174.900 -1.223 0.000 1.841 121 G CA 0.347 44.668 45.100 -1.298 0.000 0.751 121 G HN 0.410 nan 8.290 nan 0.000 0.771 122 Y N -0.392 119.298 120.300 -1.018 0.000 2.314 122 Y HA 0.201 4.476 4.550 -0.459 0.000 0.293 122 Y C 0.777 176.015 175.900 -1.103 0.000 1.129 122 Y CA -0.314 57.129 58.100 -1.096 0.000 1.201 122 Y CB 0.090 37.544 38.460 -1.677 0.000 0.999 122 Y HN 0.161 nan 8.280 nan 0.000 0.541 123 W N -1.558 119.747 121.300 0.008 0.000 3.032 123 W HA 0.356 4.738 4.660 -0.462 0.000 0.341 123 W C -0.955 175.520 176.519 -0.073 0.000 1.202 123 W CA -1.884 55.469 57.345 0.014 0.000 1.132 123 W CB 0.762 30.291 29.460 0.116 0.000 1.465 123 W HN -0.456 nan 8.180 nan 0.000 0.576 124 L N 2.971 124.302 121.223 0.179 0.000 2.530 124 L HA 0.052 4.118 4.340 -0.458 0.000 0.273 124 L C 1.030 177.964 176.870 0.107 0.000 1.141 124 L CA 1.004 55.890 54.840 0.075 0.000 0.905 124 L CB -0.154 41.936 42.059 0.052 0.000 1.202 124 L HN 0.259 nan 8.230 nan 0.000 0.473 125 D N 4.599 125.000 120.400 0.002 0.000 2.123 125 D HA -0.048 4.317 4.640 -0.458 0.000 0.200 125 D C -0.355 176.039 176.300 0.157 0.000 0.976 125 D CA 1.675 55.708 54.000 0.054 0.000 0.831 125 D CB 0.075 40.849 40.800 -0.043 0.000 0.974 125 D HN 0.626 nan 8.370 nan 0.000 0.469 126 Y N -1.296 119.066 120.300 0.104 0.000 2.702 126 Y HA 0.465 4.730 4.550 -0.474 0.000 0.336 126 Y C -1.554 174.422 175.900 0.127 0.000 1.203 126 Y CA -2.180 55.963 58.100 0.071 0.000 1.072 126 Y CB 0.413 38.853 38.460 -0.034 0.000 1.327 126 Y HN -0.134 nan 8.280 nan 0.000 0.456 127 F N -0.964 119.039 119.950 0.089 0.000 2.693 127 F HA 0.916 5.182 4.527 -0.436 0.000 0.309 127 F C -1.574 174.230 175.800 0.008 0.000 1.129 127 F CA -1.146 56.855 58.000 0.002 0.000 0.948 127 F CB 1.677 40.657 39.000 -0.033 0.000 1.315 127 F HN 0.601 nan 8.300 nan 0.000 0.447 128 S N 1.932 117.576 115.700 -0.093 0.000 2.627 128 S HA 0.831 5.027 4.470 -0.458 0.000 0.283 128 S C -1.130 173.485 174.600 0.025 0.000 1.127 128 S CA -0.926 57.142 58.200 -0.220 0.000 0.863 128 S CB 2.013 65.088 63.200 -0.208 0.000 1.121 128 S HN 0.694 nan 8.310 nan 0.000 0.479 129 M N 1.826 121.382 119.600 -0.073 0.000 2.393 129 M HA 0.460 4.665 4.480 -0.458 0.000 0.299 129 M C -1.800 174.459 176.300 -0.069 0.000 1.103 129 M CA -0.507 54.776 55.300 -0.027 0.000 0.910 129 M CB 1.720 34.303 32.600 -0.029 0.000 1.659 129 M HN 0.595 nan 8.290 nan 0.000 0.445 130 Y N 3.037 123.289 120.300 -0.080 0.000 2.316 130 Y HA 0.536 5.045 4.550 -0.068 0.000 0.331 130 Y C -0.301 175.574 175.900 -0.041 0.000 1.083 130 Y CA -0.151 57.918 58.100 -0.051 0.000 1.206 130 Y CB 0.673 39.109 38.460 -0.040 0.000 1.195 130 Y HN 0.454 nan 8.280 nan 0.000 0.497 131 L N 2.706 123.988 121.223 0.098 0.000 2.346 131 L HA 0.730 4.795 4.340 -0.458 0.000 0.274 131 L C -0.170 176.737 176.870 0.062 0.000 1.007 131 L CA -0.670 54.211 54.840 0.069 0.000 0.818 131 L CB 2.089 44.169 42.059 0.036 0.000 1.284 131 L HN 0.585 nan 8.230 nan 0.000 0.424 132 S N 1.309 117.042 115.700 0.055 0.000 2.596 132 S HA 0.683 4.878 4.470 -0.458 0.000 0.270 132 S C -0.852 173.763 174.600 0.025 0.000 1.155 132 S CA -0.579 57.642 58.200 0.036 0.000 0.827 132 S CB 1.436 64.657 63.200 0.035 0.000 1.130 132 S HN 0.467 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.065 4.340 -0.458 0.000 0.249 133 L CA 0.000 54.841 54.840 0.002 0.000 0.813 133 L CB 0.000 42.059 42.059 -0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502