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 1ugw_1_E 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 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.905 174.900 0.008 0.000 0.946 1 G CA 0.000 45.014 45.100 -0.143 0.000 0.502 2 K N 0.460 120.877 120.400 0.029 0.000 2.285 2 K HA 0.642 4.962 4.320 -0.000 0.000 0.286 2 K C 0.509 177.156 176.600 0.079 0.000 1.072 2 K CA -0.204 56.160 56.287 0.128 0.000 0.913 2 K CB 0.859 33.503 32.500 0.240 0.000 1.067 2 K HN 0.793 nan 8.250 nan 0.000 0.479 3 A N 4.186 127.045 122.820 0.065 0.000 2.386 3 A HA 0.456 4.776 4.320 -0.000 0.000 0.248 3 A C -0.537 177.112 177.584 0.109 0.000 1.082 3 A CA -0.344 51.699 52.037 0.010 0.000 0.789 3 A CB -0.094 18.922 19.000 0.027 0.000 1.025 3 A HN 0.738 nan 8.150 nan 0.000 0.490 4 F N -0.634 119.269 119.950 -0.077 0.000 2.626 4 F HA 0.769 5.296 4.527 -0.000 0.000 0.311 4 F C -1.147 174.651 175.800 -0.004 0.000 1.088 4 F CA -1.291 56.653 58.000 -0.093 0.000 0.949 4 F CB 1.981 40.695 39.000 -0.477 0.000 1.322 4 F HN 0.392 nan 8.300 nan 0.000 0.461 5 D N 1.636 122.173 120.400 0.227 0.000 2.365 5 D HA 0.209 4.849 4.640 -0.000 0.000 0.235 5 D C -0.386 176.127 176.300 0.355 0.000 1.368 5 D CA -0.239 53.892 54.000 0.218 0.000 1.001 5 D CB 1.061 41.952 40.800 0.152 0.000 1.364 5 D HN 0.583 nan 8.370 nan 0.000 0.577 6 D N 2.085 122.785 120.400 0.500 0.000 2.178 6 D HA 0.175 4.815 4.640 -0.000 0.000 0.202 6 D C 1.377 177.792 176.300 0.191 0.000 0.974 6 D CA 1.683 55.966 54.000 0.471 0.000 0.841 6 D CB 0.019 41.213 40.800 0.655 0.000 0.953 6 D HN 0.754 nan 8.370 nan 0.000 0.478 7 G N -0.120 108.639 108.800 -0.068 0.000 2.582 7 G HA2 0.138 4.098 3.960 -0.000 0.000 0.222 7 G HA3 0.138 4.098 3.960 -0.000 0.000 0.222 7 G C -0.653 173.620 174.900 -1.045 0.000 1.311 7 G CA -0.296 44.459 45.100 -0.574 0.000 0.915 7 G HN 0.522 nan 8.290 nan 0.000 0.528 8 A N -0.729 121.455 122.820 -1.060 0.000 2.324 8 A HA 0.950 5.270 4.320 -0.000 0.000 0.330 8 A C -0.495 176.570 177.584 -0.865 0.000 1.165 8 A CA -0.165 51.398 52.037 -0.790 0.000 0.813 8 A CB 0.849 19.553 19.000 -0.492 0.000 1.197 8 A HN 1.245 nan 8.150 nan 0.000 0.484 9 F N -0.532 119.185 119.950 -0.388 0.000 2.900 9 F HA 0.508 5.035 4.527 -0.000 0.000 0.375 9 F C 1.817 177.547 175.800 -0.116 0.000 1.258 9 F CA 0.365 58.193 58.000 -0.287 0.000 1.094 9 F CB 1.063 39.854 39.000 -0.348 0.000 1.505 9 F HN 0.519 nan 8.300 nan 0.000 0.510 10 T N -2.222 112.439 114.554 0.178 0.000 3.040 10 T HA 0.626 4.976 4.350 -0.000 0.000 0.250 10 T C 0.341 175.153 174.700 0.186 0.000 1.058 10 T CA 0.323 62.505 62.100 0.137 0.000 0.988 10 T CB -0.111 68.833 68.868 0.126 0.000 0.993 10 T HN 0.961 nan 8.240 nan 0.000 0.519 11 G N 0.458 109.370 108.800 0.186 0.000 2.320 11 G HA2 0.496 4.456 3.960 -0.000 0.000 0.296 11 G HA3 0.496 4.456 3.960 -0.000 0.000 0.296 11 G C -2.206 172.739 174.900 0.074 0.000 1.306 11 G CA -1.071 44.132 45.100 0.172 0.000 0.836 11 G HN 0.313 nan 8.290 nan 0.000 0.517 12 I N 0.288 120.871 120.570 0.022 0.000 2.436 12 I HA 0.454 4.624 4.170 -0.000 0.000 0.289 12 I C 0.945 176.939 176.117 -0.205 0.000 1.010 12 I CA -0.771 60.483 61.300 -0.077 0.000 1.098 12 I CB 2.505 40.533 38.000 0.047 0.000 1.266 12 I HN 0.607 nan 8.210 nan 0.000 0.434 13 R N 2.592 122.900 120.500 -0.319 0.000 2.167 13 R HA 0.258 4.598 4.340 -0.000 0.000 0.201 13 R C 0.178 176.350 176.300 -0.214 0.000 1.024 13 R CA 0.340 56.282 56.100 -0.263 0.000 1.053 13 R CB 0.759 30.875 30.300 -0.306 0.000 0.987 13 R HN 0.598 nan 8.270 nan 0.000 0.493 14 E N 0.380 120.400 120.200 -0.301 0.000 2.352 14 E HA 0.339 4.689 4.350 -0.000 0.000 0.280 14 E C -1.573 174.759 176.600 -0.448 0.000 0.930 14 E CA -0.481 55.723 56.400 -0.327 0.000 0.765 14 E CB 1.852 31.390 29.700 -0.270 0.000 1.219 14 E HN -0.038 nan 8.360 nan 0.000 0.434 15 I N 3.245 123.518 120.570 -0.495 0.000 2.436 15 I HA 0.376 4.546 4.170 -0.000 0.000 0.289 15 I C -0.762 175.026 176.117 -0.548 0.000 1.010 15 I CA -0.916 59.999 61.300 -0.641 0.000 1.098 15 I CB 1.735 39.261 38.000 -0.789 0.000 1.266 15 I HN 0.314 nan 8.210 nan 0.000 0.434 16 N N 7.746 126.100 118.700 -0.577 0.000 2.479 16 N HA 0.602 5.342 4.740 -0.000 0.000 0.261 16 N C -1.183 174.071 175.510 -0.428 0.000 0.979 16 N CA -0.458 52.338 53.050 -0.424 0.000 0.930 16 N CB 2.352 40.632 38.487 -0.346 0.000 1.172 16 N HN 0.383 nan 8.380 nan 0.000 0.499 17 L N -0.573 120.474 121.223 -0.292 0.000 2.341 17 L HA 0.857 5.197 4.340 -0.000 0.000 0.254 17 L C -0.030 176.799 176.870 -0.069 0.000 1.040 17 L CA -0.943 53.807 54.840 -0.149 0.000 0.837 17 L CB 1.608 43.667 42.059 -0.000 0.000 1.425 17 L HN 0.380 nan 8.230 nan 0.000 0.414 18 S N -0.367 115.325 115.700 -0.014 0.000 2.570 18 S HA 0.915 5.385 4.470 -0.000 0.000 0.286 18 S C -1.077 173.620 174.600 0.160 0.000 1.099 18 S CA -0.466 57.762 58.200 0.047 0.000 0.913 18 S CB 1.557 64.745 63.200 -0.019 0.000 1.085 18 S HN 1.286 nan 8.310 nan 0.000 0.480 19 Y N -0.415 119.988 120.300 0.172 0.000 2.677 19 Y HA 0.760 5.310 4.550 -0.000 0.000 0.334 19 Y C -1.303 174.866 175.900 0.449 0.000 1.154 19 Y CA -1.209 57.069 58.100 0.297 0.000 1.070 19 Y CB 1.104 39.689 38.460 0.208 0.000 1.294 19 Y HN 0.746 nan 8.280 nan 0.000 0.475 20 N N 0.967 119.928 118.700 0.436 0.000 2.430 20 N HA 0.220 4.960 4.740 -0.000 0.000 0.290 20 N C -0.649 175.008 175.510 0.244 0.000 1.063 20 N CA -0.562 52.599 53.050 0.185 0.000 0.883 20 N CB 2.118 40.689 38.487 0.139 0.000 1.465 20 N HN 0.882 nan 8.380 nan 0.000 0.493 21 K N 1.253 121.771 120.400 0.197 0.000 2.520 21 K HA -0.068 4.252 4.320 -0.000 0.000 0.197 21 K C 0.462 177.113 176.600 0.085 0.000 1.043 21 K CA 1.069 57.471 56.287 0.192 0.000 0.944 21 K CB 0.420 33.013 32.500 0.156 0.000 0.770 21 K HN 0.602 nan 8.250 nan 0.000 0.480 22 E N -0.717 119.513 120.200 0.050 0.000 2.465 22 E HA -0.015 4.335 4.350 -0.000 0.000 0.209 22 E C 1.204 177.776 176.600 -0.046 0.000 0.951 22 E CA 0.736 57.136 56.400 0.001 0.000 0.997 22 E CB 0.872 30.569 29.700 -0.005 0.000 1.025 22 E HN 0.361 nan 8.360 nan 0.000 0.500 23 T N -1.445 113.079 114.554 -0.050 0.000 3.257 23 T HA 0.682 5.032 4.350 -0.000 0.000 0.176 23 T C 0.634 175.165 174.700 -0.282 0.000 0.892 23 T CA 0.257 62.200 62.100 -0.262 0.000 1.147 23 T CB 0.525 69.215 68.868 -0.297 0.000 1.840 23 T HN 0.080 nan 8.240 nan 0.000 0.375 24 A N -0.176 122.531 122.820 -0.189 0.000 2.588 24 A HA 0.646 4.966 4.320 -0.000 0.000 0.309 24 A C -1.445 176.303 177.584 0.274 0.000 1.173 24 A CA -0.865 51.163 52.037 -0.015 0.000 0.631 24 A CB 0.068 18.960 19.000 -0.179 0.000 1.364 24 A HN 0.503 nan 8.150 nan 0.000 0.526 25 I N 1.401 122.104 120.570 0.222 0.000 2.588 25 I HA 0.350 4.520 4.170 -0.000 0.000 0.283 25 I C 1.262 177.414 176.117 0.059 0.000 1.119 25 I CA 1.152 62.558 61.300 0.176 0.000 1.419 25 I CB 0.279 38.339 38.000 0.100 0.000 1.394 25 I HN 0.872 nan 8.210 nan 0.000 0.562 26 G N 5.832 114.436 108.800 -0.327 0.000 2.601 26 G HA2 0.088 4.048 3.960 -0.000 0.000 0.214 26 G HA3 0.088 4.048 3.960 -0.000 0.000 0.214 26 G C 0.001 174.626 174.900 -0.459 0.000 2.067 26 G CA -0.145 44.423 45.100 -0.887 0.000 0.774 26 G HN 0.561 nan 8.290 nan 0.000 0.729 27 D N 0.015 120.156 120.400 -0.432 0.000 2.339 27 D HA 0.427 5.067 4.640 -0.000 0.000 0.245 27 D C -1.453 174.821 176.300 -0.044 0.000 1.115 27 D CA 0.451 54.334 54.000 -0.196 0.000 0.917 27 D CB 2.148 42.843 40.800 -0.174 0.000 1.192 27 D HN 0.017 nan 8.370 nan 0.000 0.428 28 F N 1.110 120.917 119.950 -0.237 0.000 2.607 28 F HA 0.178 4.705 4.527 -0.000 0.000 0.322 28 F C -1.160 174.482 175.800 -0.263 0.000 1.176 28 F CA -0.504 57.348 58.000 -0.247 0.000 0.977 28 F CB 1.643 40.501 39.000 -0.237 0.000 1.242 28 F HN 0.043 nan 8.300 nan 0.000 0.465 29 Q N 5.279 124.638 119.800 -0.735 0.000 2.340 29 Q HA 0.654 4.994 4.340 -0.000 0.000 0.276 29 Q C -2.220 173.328 176.000 -0.753 0.000 1.048 29 Q CA -0.625 54.823 55.803 -0.592 0.000 0.832 29 Q CB 2.878 31.359 28.738 -0.429 0.000 1.373 29 Q HN 0.564 nan 8.270 nan 0.000 0.409 30 V N 2.469 122.017 119.914 -0.609 0.000 2.656 30 V HA 0.508 4.628 4.120 -0.000 0.000 0.307 30 V C -0.369 175.316 176.094 -0.682 0.000 1.051 30 V CA -0.804 61.044 62.300 -0.753 0.000 0.893 30 V CB 2.128 33.378 31.823 -0.955 0.000 0.999 30 V HN 0.584 nan 8.190 nan 0.000 0.426 31 V N 5.084 124.632 119.914 -0.609 0.000 2.333 31 V HA 0.418 4.538 4.120 -0.000 0.000 0.274 31 V C -0.623 175.175 176.094 -0.494 0.000 1.028 31 V CA -0.495 61.548 62.300 -0.428 0.000 0.851 31 V CB 0.481 32.120 31.823 -0.307 0.000 1.000 31 V HN 0.718 nan 8.190 nan 0.000 0.456 32 Y N 2.096 122.211 120.300 -0.309 0.000 2.392 32 Y HA 0.454 5.004 4.550 -0.000 0.000 0.323 32 Y C 0.473 176.205 175.900 -0.280 0.000 1.291 32 Y CA -0.681 57.198 58.100 -0.369 0.000 1.345 32 Y CB 0.862 38.835 38.460 -0.812 0.000 1.320 32 Y HN 0.612 nan 8.280 nan 0.000 0.518 33 D N 0.782 121.120 120.400 -0.102 0.000 2.193 33 D HA 0.374 5.014 4.640 -0.000 0.000 0.244 33 D C -1.676 174.671 176.300 0.079 0.000 1.064 33 D CA -0.428 53.465 54.000 -0.178 0.000 0.845 33 D CB 1.023 41.482 40.800 -0.567 0.000 1.148 33 D HN 0.339 nan 8.370 nan 0.000 0.464 34 L N 4.048 125.349 121.223 0.130 0.000 2.417 34 L HA 0.446 4.786 4.340 -0.000 0.000 0.259 34 L C -0.730 176.212 176.870 0.119 0.000 1.023 34 L CA -0.280 54.663 54.840 0.172 0.000 0.901 34 L CB -0.309 41.886 42.059 0.227 0.000 1.227 34 L HN 0.697 nan 8.230 nan 0.000 0.454 35 N N 3.728 122.493 118.700 0.108 0.000 2.738 35 N HA -0.181 4.559 4.740 -0.000 0.000 0.249 35 N C 0.959 176.538 175.510 0.116 0.000 1.047 35 N CA 0.813 53.922 53.050 0.099 0.000 0.707 35 N CB -1.047 37.478 38.487 0.064 0.000 0.937 35 N HN 1.134 nan 8.380 nan 0.000 0.545 36 G N -2.313 106.584 108.800 0.161 0.000 2.217 36 G HA2 -0.304 3.655 3.960 -0.000 0.000 0.246 36 G HA3 -0.304 3.655 3.960 -0.000 0.000 0.246 36 G C 0.055 175.039 174.900 0.140 0.000 0.990 36 G CA 0.335 45.543 45.100 0.179 0.000 0.627 36 G HN 0.510 nan 8.290 nan 0.000 0.522 37 S N 1.849 117.614 115.700 0.107 0.000 2.501 37 S HA 0.683 5.153 4.470 -0.000 0.000 0.301 37 S C -2.658 171.982 174.600 0.066 0.000 1.096 37 S CA -1.068 57.182 58.200 0.084 0.000 1.063 37 S CB 2.600 65.852 63.200 0.087 0.000 1.042 37 S HN 0.144 nan 8.310 nan 0.000 0.494 38 P HA 0.213 nan 4.420 nan 0.000 0.271 38 P C -1.426 175.909 177.300 0.057 0.000 1.216 38 P CA -0.053 63.041 63.100 -0.009 0.000 0.776 38 P CB 0.194 31.865 31.700 -0.047 0.000 0.881 39 Y N 2.998 123.254 120.300 -0.075 0.000 2.327 39 Y HA 0.365 4.915 4.550 -0.000 0.000 0.325 39 Y C -1.030 174.809 175.900 -0.101 0.000 0.999 39 Y CA -0.973 57.102 58.100 -0.042 0.000 1.195 39 Y CB 1.167 39.644 38.460 0.028 0.000 1.132 39 Y HN 0.015 nan 8.280 nan 0.000 0.455 40 V N 6.850 126.531 119.914 -0.388 0.000 2.405 40 V HA 0.358 4.478 4.120 -0.000 0.000 0.264 40 V C 0.985 176.941 176.094 -0.230 0.000 1.048 40 V CA 0.163 62.293 62.300 -0.284 0.000 0.966 40 V CB 0.295 31.955 31.823 -0.272 0.000 1.015 40 V HN 0.967 nan 8.190 nan 0.000 0.477 41 G N 4.082 112.863 108.800 -0.033 0.000 2.606 41 G HA2 0.298 4.258 3.960 -0.000 0.000 0.252 41 G HA3 0.298 4.258 3.960 -0.000 0.000 0.252 41 G C -0.134 174.718 174.900 -0.080 0.000 1.206 41 G CA -0.492 44.682 45.100 0.124 0.000 0.861 41 G HN 0.710 nan 8.290 nan 0.000 0.561 42 Q N -0.193 119.565 119.800 -0.069 0.000 2.395 42 Q HA -0.003 4.337 4.340 -0.000 0.000 0.271 42 Q C -0.009 175.628 176.000 -0.605 0.000 1.026 42 Q CA -0.085 55.561 55.803 -0.261 0.000 0.900 42 Q CB 0.553 29.193 28.738 -0.165 0.000 1.266 42 Q HN 0.528 nan 8.270 nan 0.000 0.430 43 N N 1.765 120.189 118.700 -0.461 0.000 2.408 43 N HA 0.004 4.744 4.740 -0.000 0.000 0.257 43 N C -1.336 173.873 175.510 -0.501 0.000 1.064 43 N CA -0.048 52.727 53.050 -0.459 0.000 0.952 43 N CB 0.541 38.870 38.487 -0.262 0.000 1.093 43 N HN 0.390 nan 8.380 nan 0.000 0.490 44 H N 3.311 122.238 119.070 -0.238 0.000 2.690 44 H HA 0.272 4.828 4.556 -0.000 0.000 0.289 44 H C -0.155 175.056 175.328 -0.195 0.000 1.089 44 H CA -0.203 55.681 56.048 -0.273 0.000 1.299 44 H CB 0.471 29.849 29.762 -0.640 0.000 1.405 44 H HN 0.403 nan 8.280 nan 0.000 0.463 45 K N 1.327 121.705 120.400 -0.036 0.000 2.156 45 K HA 0.315 4.635 4.320 -0.000 0.000 0.250 45 K C 0.500 177.074 176.600 -0.044 0.000 0.955 45 K CA -0.782 55.477 56.287 -0.046 0.000 0.855 45 K CB 2.226 34.720 32.500 -0.011 0.000 1.101 45 K HN 0.370 nan 8.250 nan 0.000 0.434 46 S N 0.660 116.307 115.700 -0.089 0.000 2.584 46 S HA 0.079 4.549 4.470 -0.000 0.000 0.270 46 S C 0.734 175.405 174.600 0.118 0.000 1.346 46 S CA -0.451 57.681 58.200 -0.113 0.000 1.018 46 S CB 0.182 63.322 63.200 -0.100 0.000 0.899 46 S HN 0.457 nan 8.310 nan 0.000 0.542 47 F N 1.997 121.968 119.950 0.034 0.000 2.502 47 F HA 0.217 4.744 4.527 0.000 0.000 0.298 47 F C 1.030 176.875 175.800 0.076 0.000 1.111 47 F CA -0.121 57.914 58.000 0.058 0.000 1.445 47 F CB -0.984 38.063 39.000 0.078 0.000 1.081 47 F HN 0.520 nan 8.300 nan 0.000 0.558 48 I N -3.067 117.659 120.570 0.260 0.000 3.264 48 I HA 0.700 4.870 4.170 -0.000 0.000 0.309 48 I C 0.180 176.409 176.117 0.187 0.000 1.099 48 I CA -0.861 60.518 61.300 0.131 0.000 0.989 48 I CB 1.858 39.824 38.000 -0.058 0.000 1.250 48 I HN -0.140 nan 8.210 nan 0.000 0.478 49 T N -2.493 112.083 114.554 0.037 0.000 2.807 49 T HA 0.732 5.082 4.350 -0.000 0.000 0.277 49 T C 0.571 175.126 174.700 -0.243 0.000 1.006 49 T CA -0.345 61.769 62.100 0.023 0.000 1.006 49 T CB 1.087 69.966 68.868 0.018 0.000 1.274 49 T HN 1.807 nan 8.240 nan 0.000 0.569 50 G N -0.229 108.455 108.800 -0.194 0.000 2.138 50 G HA2 -0.095 3.865 3.960 -0.000 0.000 0.193 50 G HA3 -0.095 3.865 3.960 -0.000 0.000 0.193 50 G C -0.310 174.364 174.900 -0.376 0.000 0.998 50 G CA -0.531 44.397 45.100 -0.288 0.000 0.668 50 G HN 0.627 nan 8.290 nan 0.000 0.516 51 F N 1.025 120.954 119.950 -0.035 0.000 2.399 51 F HA 0.644 5.171 4.527 -0.000 0.000 0.328 51 F C 1.039 176.752 175.800 -0.146 0.000 1.084 51 F CA -0.361 57.594 58.000 -0.074 0.000 1.053 51 F CB 1.560 40.549 39.000 -0.019 0.000 1.209 51 F HN -0.084 nan 8.300 nan 0.000 0.502 52 T N 3.967 118.467 114.554 -0.091 0.000 2.733 52 T HA 0.317 4.667 4.350 -0.000 0.000 0.294 52 T C -2.537 172.084 174.700 -0.131 0.000 0.956 52 T CA -1.364 60.605 62.100 -0.218 0.000 0.987 52 T CB 0.884 69.451 68.868 -0.502 0.000 0.920 52 T HN 0.137 nan 8.240 nan 0.000 0.470 53 P HA 0.353 nan 4.420 nan 0.000 0.271 53 P C -1.064 176.225 177.300 -0.018 0.000 1.216 53 P CA -0.393 62.689 63.100 -0.030 0.000 0.776 53 P CB 0.689 32.366 31.700 -0.038 0.000 0.881 54 V N 3.027 122.901 119.914 -0.067 0.000 2.733 54 V HA 0.395 4.515 4.120 -0.000 0.000 0.306 54 V C -0.266 175.716 176.094 -0.188 0.000 1.084 54 V CA -0.610 61.611 62.300 -0.132 0.000 0.905 54 V CB 2.092 33.712 31.823 -0.337 0.000 1.010 54 V HN 0.415 nan 8.190 nan 0.000 0.424 55 K N 4.979 125.294 120.400 -0.142 0.000 2.358 55 K HA 0.678 4.998 4.320 -0.000 0.000 0.260 55 K C -1.366 175.145 176.600 -0.149 0.000 0.956 55 K CA -0.592 55.597 56.287 -0.162 0.000 0.834 55 K CB 1.360 33.790 32.500 -0.116 0.000 1.102 55 K HN 0.693 nan 8.250 nan 0.000 0.431 56 I N 3.573 123.994 120.570 -0.247 0.000 2.388 56 I HA 0.135 4.305 4.170 -0.000 0.000 0.281 56 I C -0.539 175.387 176.117 -0.317 0.000 1.046 56 I CA -0.539 60.573 61.300 -0.313 0.000 1.187 56 I CB 1.726 39.420 38.000 -0.509 0.000 1.351 56 I HN 0.472 nan 8.210 nan 0.000 0.472 57 S N 7.207 122.797 115.700 -0.185 0.000 2.410 57 S HA 0.517 4.987 4.470 -0.000 0.000 0.304 57 S C -0.004 174.541 174.600 -0.092 0.000 1.095 57 S CA -0.558 57.563 58.200 -0.131 0.000 1.089 57 S CB 0.584 63.747 63.200 -0.061 0.000 0.968 57 S HN 0.366 nan 8.310 nan 0.000 0.480 58 L N 2.398 123.561 121.223 -0.099 0.000 2.375 58 L HA 0.362 4.702 4.340 -0.000 0.000 0.271 58 L C 0.533 177.452 176.870 0.083 0.000 1.107 58 L CA -0.733 54.102 54.840 -0.009 0.000 0.806 58 L CB 0.575 42.632 42.059 -0.004 0.000 1.146 58 L HN 0.461 nan 8.230 nan 0.000 0.447 59 D N 1.982 122.448 120.400 0.110 0.000 2.608 59 D HA 0.060 4.700 4.640 -0.000 0.000 0.224 59 D C -0.304 176.086 176.300 0.150 0.000 1.123 59 D CA -0.294 53.773 54.000 0.112 0.000 1.030 59 D CB -0.319 40.529 40.800 0.080 0.000 1.093 59 D HN 0.166 nan 8.370 nan 0.000 0.497 60 F N 2.838 122.812 119.950 0.040 0.000 2.518 60 F HA 0.249 4.776 4.527 -0.000 0.000 0.359 60 F C -1.167 174.668 175.800 0.058 0.000 1.118 60 F CA -1.596 56.440 58.000 0.060 0.000 1.287 60 F CB 0.985 40.011 39.000 0.043 0.000 1.132 60 F HN 0.231 nan 8.300 nan 0.000 0.587 61 P HA 0.048 nan 4.420 nan 0.000 0.267 61 P C 0.730 177.897 177.300 -0.222 0.000 1.289 61 P CA 0.546 63.050 63.100 -0.995 0.000 0.866 61 P CB 0.150 31.031 31.700 -1.365 0.000 1.309 62 S N -0.727 114.925 115.700 -0.082 0.000 2.428 62 S HA -0.071 4.399 4.470 -0.000 0.000 0.230 62 S C 0.872 175.529 174.600 0.096 0.000 1.014 62 S CA 0.240 58.460 58.200 0.034 0.000 0.957 62 S CB -0.453 62.754 63.200 0.011 0.000 0.784 62 S HN 0.325 nan 8.310 nan 0.000 0.499 63 E N 0.257 120.517 120.200 0.099 0.000 2.166 63 E HA 0.512 4.862 4.350 -0.000 0.000 0.275 63 E C -1.404 175.299 176.600 0.173 0.000 0.941 63 E CA -1.108 55.320 56.400 0.048 0.000 0.784 63 E CB 0.993 30.735 29.700 0.070 0.000 1.115 63 E HN 0.547 nan 8.360 nan 0.000 0.399 64 Y N 1.472 121.853 120.300 0.135 0.000 2.571 64 Y HA 0.487 5.037 4.550 -0.000 0.000 0.341 64 Y C -0.859 175.141 175.900 0.166 0.000 1.076 64 Y CA -1.426 56.768 58.100 0.157 0.000 1.029 64 Y CB 0.459 39.010 38.460 0.150 0.000 1.308 64 Y HN 0.312 nan 8.280 nan 0.000 0.461 65 I N 3.495 124.276 120.570 0.351 0.000 2.598 65 I HA 0.067 4.236 4.170 -0.000 0.000 0.284 65 I C 0.679 177.008 176.117 0.353 0.000 1.140 65 I CA 0.549 62.041 61.300 0.320 0.000 1.420 65 I CB 0.811 39.036 38.000 0.376 0.000 1.387 65 I HN 0.845 nan 8.210 nan 0.000 0.553 66 M N 4.193 123.944 119.600 0.253 0.000 2.379 66 M HA 0.224 4.704 4.480 -0.000 0.000 0.265 66 M C 0.285 176.700 176.300 0.191 0.000 1.095 66 M CA 0.446 55.884 55.300 0.230 0.000 1.075 66 M CB 0.596 33.285 32.600 0.148 0.000 1.443 66 M HN 0.591 nan 8.290 nan 0.000 0.519 67 E N 0.406 120.725 120.200 0.199 0.000 2.354 67 E HA 0.423 4.773 4.350 -0.000 0.000 0.283 67 E C -1.831 174.876 176.600 0.179 0.000 0.938 67 E CA -0.494 56.004 56.400 0.162 0.000 0.777 67 E CB 2.590 32.347 29.700 0.096 0.000 1.222 67 E HN -0.123 nan 8.360 nan 0.000 0.423 68 V N 3.167 123.180 119.914 0.166 0.000 2.540 68 V HA 0.631 4.751 4.120 -0.000 0.000 0.302 68 V C -0.380 175.715 176.094 0.001 0.000 1.035 68 V CA -0.351 62.016 62.300 0.111 0.000 0.873 68 V CB 1.477 33.495 31.823 0.325 0.000 0.992 68 V HN 0.755 nan 8.190 nan 0.000 0.428 69 S N 2.762 118.330 115.700 -0.220 0.000 2.661 69 S HA 1.041 5.511 4.470 -0.000 0.000 0.285 69 S C -0.275 173.866 174.600 -0.766 0.000 1.138 69 S CA -0.129 57.773 58.200 -0.498 0.000 0.855 69 S CB 2.473 65.464 63.200 -0.349 0.000 1.136 69 S HN 1.491 nan 8.310 nan 0.000 0.484 70 G N -0.434 107.605 108.800 -1.269 0.000 2.348 70 G HA2 0.518 4.478 3.960 -0.000 0.000 0.296 70 G HA3 0.518 4.478 3.960 -0.000 0.000 0.296 70 G C -2.582 171.859 174.900 -0.764 0.000 1.258 70 G CA -0.668 43.933 45.100 -0.832 0.000 0.868 70 G HN 0.673 nan 8.290 nan 0.000 0.488 71 Y N -0.081 120.184 120.300 -0.059 0.000 2.492 71 Y HA 0.658 5.208 4.550 -0.000 0.000 0.346 71 Y C 0.402 176.466 175.900 0.273 0.000 0.997 71 Y CA -0.249 57.919 58.100 0.113 0.000 1.025 71 Y CB 2.874 41.349 38.460 0.024 0.000 1.263 71 Y HN 0.778 nan 8.280 nan 0.000 0.454 72 T N -0.532 114.266 114.554 0.408 0.000 2.908 72 T HA 0.977 5.327 4.350 -0.000 0.000 0.290 72 T C -0.163 174.665 174.700 0.213 0.000 1.034 72 T CA -0.599 61.673 62.100 0.287 0.000 1.010 72 T CB 2.082 71.082 68.868 0.220 0.000 1.068 72 T HN 1.077 nan 8.240 nan 0.000 0.481 73 G N 0.866 109.759 108.800 0.154 0.000 2.441 73 G HA2 0.449 4.409 3.960 -0.000 0.000 0.294 73 G HA3 0.449 4.409 3.960 -0.000 0.000 0.294 73 G C -1.844 173.108 174.900 0.086 0.000 1.393 73 G CA -1.150 44.016 45.100 0.110 0.000 0.796 73 G HN 0.770 nan 8.290 nan 0.000 0.494 74 N N -0.952 117.787 118.700 0.064 0.000 2.488 74 N HA 0.555 5.295 4.740 -0.000 0.000 0.274 74 N C -0.565 174.958 175.510 0.022 0.000 1.111 74 N CA 0.022 53.110 53.050 0.064 0.000 0.974 74 N CB 1.826 40.343 38.487 0.050 0.000 1.089 74 N HN 0.348 nan 8.380 nan 0.000 0.465 75 V N 1.529 121.470 119.914 0.045 0.000 2.569 75 V HA 0.315 4.435 4.120 -0.000 0.000 0.301 75 V C 0.338 176.532 176.094 0.167 0.000 1.044 75 V CA -0.794 61.472 62.300 -0.055 0.000 0.874 75 V CB 1.437 33.000 31.823 -0.433 0.000 1.002 75 V HN 0.869 nan 8.190 nan 0.000 0.424 76 S N 3.888 119.676 115.700 0.148 0.000 3.533 76 S HA -0.200 4.270 4.470 -0.000 0.000 0.347 76 S C 1.405 176.012 174.600 0.012 0.000 1.101 76 S CA 1.516 59.853 58.200 0.227 0.000 1.009 76 S CB -1.188 62.361 63.200 0.581 0.000 0.916 76 S HN 2.779 nan 8.310 nan 0.000 0.496 77 G N -1.461 107.314 108.800 -0.041 0.000 2.157 77 G HA2 -0.291 3.669 3.960 -0.000 0.000 0.248 77 G HA3 -0.291 3.669 3.960 -0.000 0.000 0.248 77 G C -0.206 174.553 174.900 -0.234 0.000 0.979 77 G CA 0.483 45.472 45.100 -0.185 0.000 0.650 77 G HN 0.934 nan 8.290 nan 0.000 0.529 78 Y N -1.014 119.387 120.300 0.168 0.000 2.509 78 Y HA 0.643 5.193 4.550 -0.000 0.000 0.341 78 Y C 0.466 176.452 175.900 0.144 0.000 1.038 78 Y CA -1.253 56.951 58.100 0.173 0.000 1.089 78 Y CB 2.027 40.641 38.460 0.257 0.000 1.241 78 Y HN 0.052 nan 8.280 nan 0.000 0.468 79 V N 4.131 124.224 119.914 0.298 0.000 2.432 79 V HA 0.602 4.722 4.120 -0.000 0.000 0.275 79 V C -0.169 176.062 176.094 0.229 0.000 1.043 79 V CA -0.486 61.938 62.300 0.207 0.000 0.925 79 V CB 0.779 32.693 31.823 0.151 0.000 0.985 79 V HN 0.654 nan 8.190 nan 0.000 0.466 80 V N 3.154 123.188 119.914 0.201 0.000 3.182 80 V HA 0.672 4.792 4.120 -0.000 0.000 0.308 80 V C -0.572 175.633 176.094 0.184 0.000 1.240 80 V CA -0.953 61.471 62.300 0.206 0.000 1.063 80 V CB 2.141 34.116 31.823 0.252 0.000 1.076 80 V HN 0.340 nan 8.190 nan 0.000 0.446 81 V N 2.357 122.387 119.914 0.194 0.000 2.389 81 V HA 0.406 4.526 4.120 -0.000 0.000 0.264 81 V C 1.331 177.529 176.094 0.175 0.000 1.049 81 V CA -0.098 62.337 62.300 0.224 0.000 0.932 81 V CB 0.272 32.226 31.823 0.219 0.000 1.011 81 V HN 0.915 nan 8.190 nan 0.000 0.475 82 R N 2.330 122.936 120.500 0.176 0.000 2.173 82 R HA 0.194 4.534 4.340 -0.000 0.000 0.208 82 R C 0.741 177.114 176.300 0.121 0.000 1.035 82 R CA 0.376 56.540 56.100 0.107 0.000 1.004 82 R CB 0.452 30.790 30.300 0.063 0.000 0.917 82 R HN 0.585 nan 8.270 nan 0.000 0.462 83 S N -0.140 115.660 115.700 0.166 0.000 2.550 83 S HA 0.606 5.076 4.470 -0.000 0.000 0.270 83 S C -1.691 172.957 174.600 0.080 0.000 1.145 83 S CA -0.736 57.533 58.200 0.114 0.000 0.852 83 S CB 1.308 64.574 63.200 0.109 0.000 1.119 83 S HN 0.055 nan 8.310 nan 0.000 0.465 84 L N 2.124 123.352 121.223 0.009 0.000 2.445 84 L HA 0.655 4.995 4.340 -0.000 0.000 0.262 84 L C -0.994 175.766 176.870 -0.184 0.000 0.974 84 L CA -0.571 54.193 54.840 -0.127 0.000 0.822 84 L CB 2.787 44.764 42.059 -0.137 0.000 1.339 84 L HN 0.661 nan 8.230 nan 0.000 0.409 85 T N 1.595 115.929 114.554 -0.366 0.000 2.921 85 T HA 0.597 4.947 4.350 -0.000 0.000 0.297 85 T C -1.147 173.347 174.700 -0.343 0.000 1.013 85 T CA -0.387 61.559 62.100 -0.258 0.000 0.990 85 T CB 1.165 69.919 68.868 -0.189 0.000 1.023 85 T HN 0.114 nan 8.240 nan 0.000 0.447 86 F N 2.500 122.559 119.950 0.181 0.000 2.427 86 F HA 0.513 5.040 4.527 -0.000 0.000 0.348 86 F C 0.418 176.372 175.800 0.256 0.000 1.125 86 F CA -0.950 57.188 58.000 0.230 0.000 0.989 86 F CB 1.567 40.710 39.000 0.238 0.000 1.165 86 F HN 0.237 nan 8.300 nan 0.000 0.442 87 K N 3.103 123.698 120.400 0.325 0.000 2.265 87 K HA 0.517 4.837 4.320 -0.000 0.000 0.267 87 K C -0.146 176.591 176.600 0.227 0.000 0.994 87 K CA -0.354 56.070 56.287 0.228 0.000 0.860 87 K CB 1.072 33.640 32.500 0.113 0.000 1.099 87 K HN 0.778 nan 8.250 nan 0.000 0.448 88 T N -0.176 114.505 114.554 0.213 0.000 2.889 88 T HA 0.172 4.522 4.350 -0.000 0.000 0.278 88 T C 1.124 175.808 174.700 -0.026 0.000 0.995 88 T CA -0.736 61.427 62.100 0.104 0.000 0.966 88 T CB 0.783 69.748 68.868 0.163 0.000 1.237 88 T HN 0.666 nan 8.240 nan 0.000 0.591 89 N N -0.052 118.525 118.700 -0.205 0.000 2.571 89 N HA -0.024 4.716 4.740 -0.000 0.000 0.189 89 N C 0.902 176.349 175.510 -0.105 0.000 1.154 89 N CA 0.409 53.333 53.050 -0.209 0.000 0.907 89 N CB -0.099 38.130 38.487 -0.430 0.000 0.977 89 N HN 0.670 nan 8.380 nan 0.000 0.449 90 K N -0.848 119.518 120.400 -0.056 0.000 2.462 90 K HA 0.217 4.537 4.320 -0.000 0.000 0.201 90 K C 0.338 176.918 176.600 -0.033 0.000 1.268 90 K CA 0.091 56.363 56.287 -0.026 0.000 0.933 90 K CB 1.204 33.705 32.500 0.001 0.000 1.162 90 K HN 0.041 nan 8.250 nan 0.000 0.527 91 K N 0.469 120.852 120.400 -0.028 0.000 2.578 91 K HA 0.253 4.573 4.320 -0.000 0.000 0.287 91 K C -1.623 174.874 176.600 -0.172 0.000 1.010 91 K CA -0.470 55.721 56.287 -0.162 0.000 0.889 91 K CB 2.394 34.693 32.500 -0.336 0.000 1.514 91 K HN -0.208 nan 8.250 nan 0.000 0.424 92 T N 2.031 116.427 114.554 -0.263 0.000 2.779 92 T HA 0.430 4.780 4.350 -0.000 0.000 0.280 92 T C -1.460 173.078 174.700 -0.270 0.000 0.987 92 T CA -0.292 61.726 62.100 -0.137 0.000 0.966 92 T CB 0.175 68.990 68.868 -0.089 0.000 0.933 92 T HN 0.288 nan 8.240 nan 0.000 0.442 93 Y N 2.025 122.376 120.300 0.084 0.000 2.369 93 Y HA 0.618 5.168 4.550 -0.000 0.000 0.337 93 Y C 0.986 176.800 175.900 -0.145 0.000 0.961 93 Y CA -0.160 58.011 58.100 0.117 0.000 1.186 93 Y CB 1.339 40.005 38.460 0.343 0.000 1.139 93 Y HN 1.080 nan 8.280 nan 0.000 0.494 94 G N 3.502 111.978 108.800 -0.539 0.000 2.362 94 G HA2 -0.068 3.892 3.960 -0.000 0.000 0.517 94 G HA3 -0.068 3.892 3.960 -0.000 0.000 0.517 94 G C -3.002 171.597 174.900 -0.503 0.000 1.256 94 G CA -1.380 43.066 45.100 -1.091 0.000 1.027 94 G HN 0.480 nan 8.290 nan 0.000 0.491 95 P HA 0.463 nan 4.420 nan 0.000 0.271 95 P C -1.457 175.504 177.300 -0.566 0.000 1.218 95 P CA 0.169 63.026 63.100 -0.406 0.000 0.780 95 P CB 0.397 31.983 31.700 -0.190 0.000 0.901 96 Y N 0.908 121.067 120.300 -0.234 0.000 2.328 96 Y HA 0.563 5.113 4.550 -0.000 0.000 0.337 96 Y C 1.282 176.895 175.900 -0.478 0.000 0.966 96 Y CA 0.494 58.249 58.100 -0.574 0.000 1.136 96 Y CB 1.535 39.720 38.460 -0.459 0.000 1.170 96 Y HN 0.934 nan 8.280 nan 0.000 0.470 97 G N 0.548 109.107 108.800 -0.401 0.000 2.428 97 G HA2 -0.049 3.911 3.960 -0.000 0.000 0.202 97 G HA3 -0.049 3.911 3.960 -0.000 0.000 0.202 97 G C -1.807 173.109 174.900 0.027 0.000 1.247 97 G CA -0.923 44.200 45.100 0.039 0.000 1.020 97 G HN 0.480 nan 8.290 nan 0.000 0.529 98 V N 1.473 121.403 119.914 0.027 0.000 2.364 98 V HA 0.500 4.620 4.120 -0.000 0.000 0.272 98 V C 1.249 177.244 176.094 -0.164 0.000 1.036 98 V CA 0.511 62.779 62.300 -0.054 0.000 0.880 98 V CB 0.959 32.752 31.823 -0.050 0.000 0.991 98 V HN 1.388 nan 8.190 nan 0.000 0.460 99 T N 0.823 115.203 114.554 -0.290 0.000 4.058 99 T HA 0.314 4.664 4.350 -0.000 0.000 0.252 99 T C 0.162 174.260 174.700 -1.003 0.000 1.264 99 T CA -0.195 61.478 62.100 -0.712 0.000 1.094 99 T CB -0.038 68.544 68.868 -0.476 0.000 1.316 99 T HN 0.515 nan 8.240 nan 0.000 0.872 100 S N 0.368 115.639 115.700 -0.714 0.000 2.541 100 S HA 0.831 5.301 4.470 -0.000 0.000 0.280 100 S C 0.289 174.814 174.600 -0.125 0.000 1.112 100 S CA 0.452 58.408 58.200 -0.406 0.000 0.925 100 S CB 1.208 64.290 63.200 -0.197 0.000 1.067 100 S HN 1.376 nan 8.310 nan 0.000 0.479 101 G N 2.208 111.034 108.800 0.044 0.000 2.358 101 G HA2 -0.030 3.930 3.960 -0.000 0.000 0.198 101 G HA3 -0.030 3.930 3.960 -0.000 0.000 0.198 101 G C -0.797 174.281 174.900 0.296 0.000 1.220 101 G CA -0.180 45.024 45.100 0.173 0.000 1.187 101 G HN 0.976 nan 8.290 nan 0.000 0.544 102 T N 4.554 119.272 114.554 0.272 0.000 2.749 102 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 102 T C -2.199 172.566 174.700 0.108 0.000 0.970 102 T CA -0.479 61.732 62.100 0.185 0.000 0.980 102 T CB 2.063 71.008 68.868 0.128 0.000 0.924 102 T HN 0.566 nan 8.240 nan 0.000 0.456 103 P HA 0.506 nan 4.420 nan 0.000 0.276 103 P C -1.072 176.141 177.300 -0.145 0.000 1.252 103 P CA -0.552 62.227 63.100 -0.534 0.000 0.802 103 P CB 0.696 31.996 31.700 -0.667 0.000 1.035 104 F N -1.013 118.780 119.950 -0.261 0.000 2.654 104 F HA 0.681 5.208 4.527 -0.000 0.000 0.308 104 F C -1.546 174.185 175.800 -0.115 0.000 1.108 104 F CA -1.115 56.805 58.000 -0.132 0.000 0.957 104 F CB 1.460 40.416 39.000 -0.072 0.000 1.309 104 F HN 0.496 nan 8.300 nan 0.000 0.446 105 N N 1.627 120.368 118.700 0.068 0.000 2.446 105 N HA 0.585 5.325 4.740 -0.000 0.000 0.272 105 N C -2.586 172.991 175.510 0.112 0.000 1.127 105 N CA -1.032 52.010 53.050 -0.012 0.000 0.896 105 N CB 2.445 40.868 38.487 -0.106 0.000 1.658 105 N HN 0.959 nan 8.380 nan 0.000 0.483 106 L N 1.680 122.981 121.223 0.131 0.000 2.401 106 L HA 0.669 5.009 4.340 -0.000 0.000 0.263 106 L C -2.927 174.008 176.870 0.108 0.000 1.004 106 L CA -1.587 53.328 54.840 0.126 0.000 0.881 106 L CB 1.242 43.398 42.059 0.162 0.000 1.219 106 L HN 0.552 nan 8.230 nan 0.000 0.441 107 P HA 0.440 nan 4.420 nan 0.000 0.284 107 P C -0.949 176.402 177.300 0.086 0.000 1.253 107 P CA -0.074 63.073 63.100 0.078 0.000 0.800 107 P CB 1.186 32.917 31.700 0.052 0.000 0.961 108 I N 2.098 122.732 120.570 0.107 0.000 2.382 108 I HA 0.251 4.421 4.170 -0.000 0.000 0.286 108 I C 1.346 177.524 176.117 0.101 0.000 1.002 108 I CA -0.267 61.096 61.300 0.105 0.000 1.135 108 I CB 1.994 40.074 38.000 0.133 0.000 1.288 108 I HN 0.418 nan 8.210 nan 0.000 0.448 109 E N 4.176 124.420 120.200 0.074 0.000 2.122 109 E HA -0.020 4.330 4.350 -0.000 0.000 0.190 109 E C 0.172 176.811 176.600 0.065 0.000 0.977 109 E CA 0.637 57.077 56.400 0.067 0.000 0.820 109 E CB 0.474 30.202 29.700 0.047 0.000 0.770 109 E HN 0.601 nan 8.360 nan 0.000 0.462 110 N N -0.819 117.912 118.700 0.052 0.000 2.478 110 N HA 0.431 5.171 4.740 -0.000 0.000 0.291 110 N C -1.082 174.444 175.510 0.026 0.000 1.090 110 N CA 0.526 53.596 53.050 0.034 0.000 0.911 110 N CB 1.954 40.455 38.487 0.022 0.000 1.546 110 N HN 0.241 nan 8.380 nan 0.000 0.500 111 G N 0.816 109.621 108.800 0.008 0.000 2.354 111 G HA2 0.180 4.140 3.960 -0.000 0.000 0.582 111 G HA3 0.180 4.140 3.960 -0.000 0.000 0.582 111 G C -2.160 172.746 174.900 0.009 0.000 1.316 111 G CA -0.830 44.274 45.100 0.007 0.000 0.995 111 G HN 0.540 nan 8.290 nan 0.000 0.573 112 L N -0.452 120.788 121.223 0.027 0.000 2.393 112 L HA 0.631 4.971 4.340 -0.000 0.000 0.260 112 L C 0.060 176.988 176.870 0.096 0.000 1.002 112 L CA -1.035 53.841 54.840 0.060 0.000 0.818 112 L CB 2.384 44.461 42.059 0.030 0.000 1.369 112 L HN 0.567 nan 8.230 nan 0.000 0.412 113 I N 2.287 122.938 120.570 0.135 0.000 2.371 113 I HA 0.120 4.290 4.170 -0.000 0.000 0.290 113 I C 0.775 176.965 176.117 0.121 0.000 1.028 113 I CA -0.188 61.174 61.300 0.104 0.000 1.345 113 I CB 1.361 39.431 38.000 0.118 0.000 1.407 113 I HN 0.462 nan 8.210 nan 0.000 0.501 114 V N 2.231 122.212 119.914 0.111 0.000 3.252 114 V HA 0.685 4.805 4.120 -0.000 0.000 0.320 114 V C 0.297 176.493 176.094 0.171 0.000 1.459 114 V CA 0.042 62.438 62.300 0.160 0.000 1.095 114 V CB 0.053 31.940 31.823 0.108 0.000 0.997 114 V HN 0.856 nan 8.190 nan 0.000 0.469 115 G N -0.306 108.572 108.800 0.130 0.000 2.489 115 G HA2 0.600 4.560 3.960 -0.000 0.000 0.291 115 G HA3 0.600 4.560 3.960 -0.000 0.000 0.291 115 G C -1.968 173.040 174.900 0.180 0.000 1.487 115 G CA -0.581 44.629 45.100 0.184 0.000 0.795 115 G HN 0.086 nan 8.290 nan 0.000 0.513 116 F N 0.162 120.516 119.950 0.672 0.000 2.599 116 F HA 0.788 5.314 4.527 -0.000 0.000 0.311 116 F C 0.282 176.430 175.800 0.580 0.000 1.076 116 F CA -0.660 57.752 58.000 0.685 0.000 0.937 116 F CB 3.079 42.578 39.000 0.831 0.000 1.282 116 F HN 0.710 nan 8.300 nan 0.000 0.460 117 K N 0.635 121.327 120.400 0.486 0.000 2.556 117 K HA 0.963 5.283 4.320 -0.000 0.000 0.274 117 K C -0.890 175.392 176.600 -0.531 0.000 0.966 117 K CA -1.047 55.170 56.287 -0.117 0.000 0.865 117 K CB 2.623 35.154 32.500 0.051 0.000 1.444 117 K HN 0.888 nan 8.250 nan 0.000 0.433 118 G N -0.062 107.964 108.800 -1.291 0.000 2.392 118 G HA2 0.389 4.349 3.960 -0.000 0.000 0.260 118 G HA3 0.389 4.349 3.960 -0.000 0.000 0.260 118 G C -1.678 172.579 174.900 -1.073 0.000 1.226 118 G CA -0.131 44.410 45.100 -0.931 0.000 0.913 118 G HN 0.759 nan 8.290 nan 0.000 0.483 119 S N -1.074 114.115 115.700 -0.851 0.000 2.533 119 S HA 0.753 5.223 4.470 -0.000 0.000 0.271 119 S C -1.639 172.807 174.600 -0.257 0.000 1.143 119 S CA -0.633 57.255 58.200 -0.519 0.000 0.891 119 S CB 1.202 63.903 63.200 -0.831 0.000 1.105 119 S HN 0.821 nan 8.310 nan 0.000 0.468 120 I N 3.545 124.023 120.570 -0.154 0.000 2.534 120 I HA 0.523 4.693 4.170 -0.000 0.000 0.288 120 I C 0.745 176.517 176.117 -0.575 0.000 1.077 120 I CA -0.711 60.437 61.300 -0.254 0.000 1.051 120 I CB 2.038 39.937 38.000 -0.169 0.000 1.234 120 I HN 0.802 nan 8.210 nan 0.000 0.425 121 G N 3.531 111.894 108.800 -0.728 0.000 2.887 121 G HA2 0.155 4.115 3.960 -0.000 0.000 0.210 121 G HA3 0.155 4.115 3.960 -0.000 0.000 0.210 121 G C 0.709 174.920 174.900 -1.148 0.000 1.964 121 G CA 0.212 44.497 45.100 -1.359 0.000 0.738 121 G HN 0.552 nan 8.290 nan 0.000 0.790 122 Y N -1.020 118.782 120.300 -0.829 0.000 2.263 122 Y HA 0.062 4.612 4.550 -0.000 0.000 0.292 122 Y C 1.028 176.313 175.900 -1.025 0.000 1.130 122 Y CA 0.247 57.750 58.100 -0.994 0.000 1.179 122 Y CB 0.256 37.712 38.460 -1.673 0.000 0.998 122 Y HN 0.146 nan 8.280 nan 0.000 0.532 123 W N -1.209 120.106 121.300 0.024 0.000 3.060 123 W HA 0.333 4.993 4.660 0.000 0.000 0.346 123 W C -1.186 175.262 176.519 -0.118 0.000 1.194 123 W CA -1.673 55.663 57.345 -0.015 0.000 1.105 123 W CB 0.390 29.913 29.460 0.105 0.000 1.487 123 W HN -0.447 nan 8.180 nan 0.000 0.592 124 L N 2.955 124.267 121.223 0.149 0.000 2.565 124 L HA 0.062 4.402 4.340 -0.000 0.000 0.275 124 L C 1.052 177.960 176.870 0.062 0.000 1.137 124 L CA 0.883 55.738 54.840 0.025 0.000 0.915 124 L CB -0.276 41.774 42.059 -0.016 0.000 1.232 124 L HN 0.236 nan 8.230 nan 0.000 0.473 125 D N 4.492 124.866 120.400 -0.043 0.000 2.123 125 D HA -0.078 4.562 4.640 -0.000 0.000 0.200 125 D C -0.295 176.089 176.300 0.140 0.000 0.976 125 D CA 1.777 55.790 54.000 0.022 0.000 0.831 125 D CB 0.062 40.818 40.800 -0.073 0.000 0.974 125 D HN 0.615 nan 8.370 nan 0.000 0.469 126 Y N -1.372 118.970 120.300 0.071 0.000 2.741 126 Y HA 0.469 5.019 4.550 -0.000 0.000 0.339 126 Y C -1.624 174.357 175.900 0.135 0.000 1.226 126 Y CA -2.154 55.987 58.100 0.069 0.000 1.072 126 Y CB 0.478 38.915 38.460 -0.037 0.000 1.331 126 Y HN -0.133 nan 8.280 nan 0.000 0.453 127 F N -0.920 119.096 119.950 0.112 0.000 2.678 127 F HA 0.910 5.437 4.527 -0.000 0.000 0.308 127 F C -1.567 174.266 175.800 0.054 0.000 1.118 127 F CA -1.186 56.833 58.000 0.031 0.000 0.959 127 F CB 1.650 40.631 39.000 -0.031 0.000 1.305 127 F HN 0.601 nan 8.300 nan 0.000 0.443 128 S N 2.225 117.884 115.700 -0.067 0.000 2.632 128 S HA 0.840 5.310 4.470 -0.000 0.000 0.289 128 S C -1.078 173.535 174.600 0.021 0.000 1.115 128 S CA -0.940 57.136 58.200 -0.205 0.000 0.889 128 S CB 1.982 65.072 63.200 -0.184 0.000 1.116 128 S HN 0.695 nan 8.310 nan 0.000 0.486 129 M N 1.817 121.370 119.600 -0.078 0.000 2.393 129 M HA 0.450 4.930 4.480 -0.000 0.000 0.299 129 M C -1.797 174.462 176.300 -0.068 0.000 1.103 129 M CA -0.502 54.780 55.300 -0.030 0.000 0.910 129 M CB 1.693 34.285 32.600 -0.013 0.000 1.659 129 M HN 0.590 nan 8.290 nan 0.000 0.445 130 Y N 3.022 123.266 120.300 -0.093 0.000 2.335 130 Y HA 0.529 5.079 4.550 -0.000 0.000 0.331 130 Y C -0.246 175.626 175.900 -0.046 0.000 1.094 130 Y CA -0.103 57.964 58.100 -0.055 0.000 1.253 130 Y CB 0.669 39.108 38.460 -0.036 0.000 1.203 130 Y HN 0.464 nan 8.280 nan 0.000 0.508 131 L N 2.546 123.825 121.223 0.095 0.000 2.354 131 L HA 0.735 5.075 4.340 -0.000 0.000 0.269 131 L C -0.166 176.740 176.870 0.061 0.000 1.005 131 L CA -0.685 54.194 54.840 0.065 0.000 0.819 131 L CB 2.136 44.214 42.059 0.031 0.000 1.311 131 L HN 0.606 nan 8.230 nan 0.000 0.423 132 S N 1.085 116.816 115.700 0.051 0.000 2.615 132 S HA 0.675 5.145 4.470 -0.000 0.000 0.269 132 S C -0.971 173.641 174.600 0.021 0.000 1.161 132 S CA -0.588 57.633 58.200 0.035 0.000 0.817 132 S CB 1.397 64.620 63.200 0.038 0.000 1.131 132 S HN 0.465 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.229 121.223 0.010 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.839 54.840 -0.002 0.000 0.813 133 L CB 0.000 42.057 42.059 -0.004 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502