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 1ws5_1_C 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 0.000 174.943 174.900 0.072 0.000 0.946 1 G CA 0.000 45.081 45.100 -0.032 0.000 0.502 2 K N 0.627 121.084 120.400 0.095 0.000 2.285 2 K HA 0.622 4.942 4.320 -0.000 0.000 0.286 2 K C 0.515 177.183 176.600 0.114 0.000 1.072 2 K CA -0.106 56.281 56.287 0.167 0.000 0.913 2 K CB 0.773 33.437 32.500 0.274 0.000 1.067 2 K HN 0.767 nan 8.250 nan 0.000 0.479 3 A N 4.101 126.977 122.820 0.092 0.000 2.386 3 A HA 0.468 4.788 4.320 -0.000 0.000 0.248 3 A C -0.511 177.148 177.584 0.125 0.000 1.082 3 A CA -0.303 51.752 52.037 0.030 0.000 0.789 3 A CB -0.052 18.972 19.000 0.040 0.000 1.025 3 A HN 0.739 nan 8.150 nan 0.000 0.490 4 F N -0.843 119.067 119.950 -0.066 0.000 2.631 4 F HA 0.747 5.274 4.527 -0.000 0.000 0.308 4 F C -1.265 174.536 175.800 0.002 0.000 1.097 4 F CA -1.222 56.723 58.000 -0.092 0.000 0.952 4 F CB 1.914 40.619 39.000 -0.492 0.000 1.307 4 F HN 0.399 nan 8.300 nan 0.000 0.450 5 D N 1.793 122.344 120.400 0.252 0.000 2.365 5 D HA 0.216 4.856 4.640 -0.000 0.000 0.235 5 D C -0.479 176.045 176.300 0.373 0.000 1.368 5 D CA -0.231 53.917 54.000 0.247 0.000 1.001 5 D CB 1.302 42.205 40.800 0.171 0.000 1.364 5 D HN 0.608 nan 8.370 nan 0.000 0.577 6 D N 2.091 122.798 120.400 0.511 0.000 2.224 6 D HA 0.190 4.830 4.640 -0.000 0.000 0.205 6 D C 1.369 177.786 176.300 0.195 0.000 0.965 6 D CA 1.491 55.776 54.000 0.476 0.000 0.852 6 D CB 0.093 41.292 40.800 0.665 0.000 0.947 6 D HN 0.759 nan 8.370 nan 0.000 0.494 7 G N 0.114 108.877 108.800 -0.063 0.000 2.660 7 G HA2 0.102 4.062 3.960 -0.000 0.000 0.215 7 G HA3 0.102 4.062 3.960 -0.000 0.000 0.215 7 G C -0.499 173.801 174.900 -0.999 0.000 1.345 7 G CA -0.331 44.435 45.100 -0.555 0.000 0.877 7 G HN 0.521 nan 8.290 nan 0.000 0.549 8 A N -0.778 121.427 122.820 -1.025 0.000 2.324 8 A HA 0.957 5.277 4.320 -0.000 0.000 0.330 8 A C -0.510 176.550 177.584 -0.873 0.000 1.165 8 A CA -0.170 51.401 52.037 -0.776 0.000 0.813 8 A CB 0.916 19.621 19.000 -0.492 0.000 1.197 8 A HN 1.265 nan 8.150 nan 0.000 0.484 9 F N -0.575 119.158 119.950 -0.361 0.000 2.953 9 F HA 0.474 5.001 4.527 -0.000 0.000 0.360 9 F C 1.617 177.364 175.800 -0.089 0.000 1.249 9 F CA -0.168 57.676 58.000 -0.261 0.000 1.063 9 F CB 0.985 39.792 39.000 -0.321 0.000 1.500 9 F HN 0.462 nan 8.300 nan 0.000 0.517 10 T N -0.541 114.135 114.554 0.204 0.000 3.054 10 T HA 0.463 4.812 4.350 -0.000 0.000 0.259 10 T C 0.408 175.244 174.700 0.228 0.000 1.092 10 T CA 0.847 63.047 62.100 0.166 0.000 1.121 10 T CB 0.040 69.007 68.868 0.166 0.000 0.912 10 T HN 0.826 nan 8.240 nan 0.000 0.489 11 G N 0.209 109.154 108.800 0.242 0.000 2.340 11 G HA2 0.529 4.488 3.960 -0.000 0.000 0.299 11 G HA3 0.529 4.488 3.960 -0.000 0.000 0.299 11 G C -2.182 172.817 174.900 0.164 0.000 1.291 11 G CA -1.002 44.259 45.100 0.268 0.000 0.841 11 G HN 0.202 nan 8.290 nan 0.000 0.500 12 I N 0.247 120.891 120.570 0.123 0.000 2.465 12 I HA 0.472 4.642 4.170 -0.000 0.000 0.291 12 I C 0.881 176.917 176.117 -0.136 0.000 1.014 12 I CA -0.775 60.516 61.300 -0.016 0.000 1.093 12 I CB 2.566 40.627 38.000 0.100 0.000 1.267 12 I HN 0.602 nan 8.210 nan 0.000 0.431 13 R N 2.500 122.826 120.500 -0.289 0.000 2.191 13 R HA 0.261 4.601 4.340 -0.000 0.000 0.196 13 R C 0.138 176.315 176.300 -0.205 0.000 0.991 13 R CA 0.239 56.194 56.100 -0.241 0.000 1.075 13 R CB 0.860 30.968 30.300 -0.320 0.000 1.040 13 R HN 0.612 nan 8.270 nan 0.000 0.526 14 E N 0.525 120.544 120.200 -0.300 0.000 2.363 14 E HA 0.342 4.692 4.350 -0.000 0.000 0.281 14 E C -1.572 174.757 176.600 -0.452 0.000 0.953 14 E CA -0.473 55.727 56.400 -0.333 0.000 0.778 14 E CB 1.854 31.386 29.700 -0.281 0.000 1.220 14 E HN -0.037 nan 8.360 nan 0.000 0.431 15 I N 3.183 123.452 120.570 -0.502 0.000 2.498 15 I HA 0.389 4.559 4.170 -0.000 0.000 0.290 15 I C -0.734 175.049 176.117 -0.557 0.000 1.032 15 I CA -0.925 59.989 61.300 -0.643 0.000 1.073 15 I CB 1.873 39.403 38.000 -0.783 0.000 1.251 15 I HN 0.347 nan 8.210 nan 0.000 0.426 16 N N 7.476 125.828 118.700 -0.580 0.000 2.442 16 N HA 0.625 5.365 4.740 -0.000 0.000 0.274 16 N C -1.260 173.990 175.510 -0.432 0.000 1.002 16 N CA -0.475 52.316 53.050 -0.433 0.000 0.910 16 N CB 2.590 40.861 38.487 -0.360 0.000 1.244 16 N HN 0.364 nan 8.380 nan 0.000 0.492 17 L N -0.554 120.490 121.223 -0.297 0.000 2.341 17 L HA 0.849 5.189 4.340 -0.000 0.000 0.254 17 L C -0.029 176.783 176.870 -0.097 0.000 1.040 17 L CA -0.930 53.816 54.840 -0.156 0.000 0.837 17 L CB 1.535 43.599 42.059 0.007 0.000 1.425 17 L HN 0.422 nan 8.230 nan 0.000 0.414 18 S N -0.534 115.134 115.700 -0.053 0.000 2.570 18 S HA 0.923 5.392 4.470 -0.000 0.000 0.286 18 S C -1.130 173.540 174.600 0.117 0.000 1.099 18 S CA -0.451 57.738 58.200 -0.017 0.000 0.913 18 S CB 1.620 64.753 63.200 -0.111 0.000 1.085 18 S HN 1.345 nan 8.310 nan 0.000 0.480 19 Y N -0.343 120.067 120.300 0.184 0.000 2.655 19 Y HA 0.799 5.349 4.550 -0.000 0.000 0.336 19 Y C -1.245 174.933 175.900 0.462 0.000 1.154 19 Y CA -1.163 57.131 58.100 0.324 0.000 1.055 19 Y CB 0.960 39.553 38.460 0.222 0.000 1.295 19 Y HN 0.824 nan 8.280 nan 0.000 0.465 20 N N 0.471 119.445 118.700 0.458 0.000 2.346 20 N HA 0.245 4.985 4.740 -0.000 0.000 0.289 20 N C 0.074 175.748 175.510 0.273 0.000 1.027 20 N CA -0.788 52.371 53.050 0.182 0.000 0.864 20 N CB 1.719 40.254 38.487 0.081 0.000 1.370 20 N HN 0.793 nan 8.380 nan 0.000 0.481 21 K N 1.728 122.258 120.400 0.216 0.000 2.442 21 K HA -0.088 4.232 4.320 -0.000 0.000 0.199 21 K C 0.108 176.769 176.600 0.101 0.000 1.044 21 K CA 1.463 57.878 56.287 0.214 0.000 0.941 21 K CB 0.120 32.721 32.500 0.167 0.000 0.759 21 K HN 0.629 nan 8.250 nan 0.000 0.472 22 E N 0.336 120.573 120.200 0.062 0.000 2.490 22 E HA 0.008 4.358 4.350 -0.000 0.000 0.209 22 E C 0.898 177.481 176.600 -0.027 0.000 0.971 22 E CA 0.690 57.098 56.400 0.014 0.000 0.988 22 E CB 1.013 30.717 29.700 0.007 0.000 1.029 22 E HN 0.566 nan 8.360 nan 0.000 0.496 23 T N -1.629 112.908 114.554 -0.027 0.000 3.257 23 T HA 0.688 5.038 4.350 -0.000 0.000 0.176 23 T C 0.621 175.186 174.700 -0.226 0.000 0.892 23 T CA 0.243 62.223 62.100 -0.200 0.000 1.147 23 T CB 0.448 69.170 68.868 -0.244 0.000 1.840 23 T HN 0.066 nan 8.240 nan 0.000 0.375 24 A N -0.170 122.572 122.820 -0.130 0.000 2.588 24 A HA 0.699 5.019 4.320 -0.000 0.000 0.309 24 A C -1.532 176.240 177.584 0.314 0.000 1.173 24 A CA -1.009 51.034 52.037 0.011 0.000 0.631 24 A CB -0.046 18.842 19.000 -0.186 0.000 1.364 24 A HN 0.590 nan 8.150 nan 0.000 0.526 25 I N 1.074 121.800 120.570 0.259 0.000 2.529 25 I HA 0.394 4.564 4.170 -0.000 0.000 0.284 25 I C 1.353 177.537 176.117 0.112 0.000 1.082 25 I CA 0.795 62.225 61.300 0.217 0.000 1.406 25 I CB 1.370 39.450 38.000 0.133 0.000 1.405 25 I HN 0.836 nan 8.210 nan 0.000 0.548 26 G N 4.919 113.535 108.800 -0.307 0.000 2.534 26 G HA2 0.086 4.046 3.960 -0.000 0.000 0.224 26 G HA3 0.086 4.046 3.960 -0.000 0.000 0.224 26 G C 0.024 174.635 174.900 -0.482 0.000 1.822 26 G CA -0.149 44.429 45.100 -0.870 0.000 0.805 26 G HN 0.543 nan 8.290 nan 0.000 0.649 27 D N -0.076 120.040 120.400 -0.474 0.000 2.313 27 D HA 0.465 5.105 4.640 -0.000 0.000 0.247 27 D C -1.486 174.773 176.300 -0.070 0.000 1.094 27 D CA 0.290 54.149 54.000 -0.235 0.000 0.925 27 D CB 2.287 42.950 40.800 -0.229 0.000 1.188 27 D HN 0.030 nan 8.370 nan 0.000 0.430 28 F N 1.022 120.820 119.950 -0.253 0.000 2.588 28 F HA 0.202 4.729 4.527 -0.000 0.000 0.318 28 F C -1.183 174.445 175.800 -0.286 0.000 1.155 28 F CA -0.470 57.376 58.000 -0.257 0.000 0.967 28 F CB 1.683 40.543 39.000 -0.233 0.000 1.236 28 F HN 0.092 nan 8.300 nan 0.000 0.455 29 Q N 5.305 124.617 119.800 -0.813 0.000 2.353 29 Q HA 0.660 4.999 4.340 -0.000 0.000 0.275 29 Q C -2.291 173.233 176.000 -0.793 0.000 1.029 29 Q CA -0.659 54.747 55.803 -0.661 0.000 0.848 29 Q CB 2.928 31.380 28.738 -0.477 0.000 1.390 29 Q HN 0.569 nan 8.270 nan 0.000 0.401 30 V N 2.294 121.821 119.914 -0.645 0.000 2.735 30 V HA 0.506 4.626 4.120 -0.000 0.000 0.310 30 V C -0.438 175.242 176.094 -0.690 0.000 1.061 30 V CA -0.801 61.042 62.300 -0.762 0.000 0.913 30 V CB 2.063 33.312 31.823 -0.956 0.000 1.005 30 V HN 0.598 nan 8.190 nan 0.000 0.428 31 V N 4.912 124.454 119.914 -0.619 0.000 2.333 31 V HA 0.427 4.547 4.120 -0.000 0.000 0.274 31 V C -0.619 175.164 176.094 -0.519 0.000 1.028 31 V CA -0.451 61.583 62.300 -0.444 0.000 0.851 31 V CB 0.588 32.218 31.823 -0.321 0.000 1.000 31 V HN 0.725 nan 8.190 nan 0.000 0.456 32 Y N 2.240 122.340 120.300 -0.333 0.000 2.408 32 Y HA 0.476 5.026 4.550 -0.000 0.000 0.324 32 Y C 0.447 176.163 175.900 -0.306 0.000 1.302 32 Y CA -0.610 57.262 58.100 -0.380 0.000 1.384 32 Y CB 0.866 38.845 38.460 -0.801 0.000 1.367 32 Y HN 0.607 nan 8.280 nan 0.000 0.525 33 D N 0.475 120.814 120.400 -0.103 0.000 2.192 33 D HA 0.418 5.058 4.640 -0.000 0.000 0.246 33 D C -1.838 174.516 176.300 0.089 0.000 1.042 33 D CA -0.469 53.420 54.000 -0.184 0.000 0.847 33 D CB 1.224 41.677 40.800 -0.578 0.000 1.186 33 D HN 0.338 nan 8.370 nan 0.000 0.461 34 L N 3.799 125.102 121.223 0.134 0.000 2.401 34 L HA 0.453 4.793 4.340 -0.000 0.000 0.263 34 L C -0.703 176.239 176.870 0.120 0.000 1.004 34 L CA -0.243 54.700 54.840 0.173 0.000 0.881 34 L CB 0.117 42.300 42.059 0.207 0.000 1.219 34 L HN 0.697 nan 8.230 nan 0.000 0.441 35 N N 3.976 122.742 118.700 0.109 0.000 2.727 35 N HA -0.202 4.538 4.740 -0.000 0.000 0.249 35 N C 0.951 176.530 175.510 0.116 0.000 1.048 35 N CA 0.896 54.005 53.050 0.099 0.000 0.714 35 N CB -0.986 37.539 38.487 0.063 0.000 0.959 35 N HN 1.194 nan 8.380 nan 0.000 0.544 36 G N -2.437 106.457 108.800 0.158 0.000 2.195 36 G HA2 -0.290 3.670 3.960 -0.000 0.000 0.246 36 G HA3 -0.290 3.670 3.960 -0.000 0.000 0.246 36 G C -0.011 174.967 174.900 0.129 0.000 0.984 36 G CA 0.282 45.486 45.100 0.174 0.000 0.633 36 G HN 0.492 nan 8.290 nan 0.000 0.525 37 S N 1.677 117.436 115.700 0.099 0.000 2.503 37 S HA 0.680 5.150 4.470 -0.000 0.000 0.301 37 S C -2.666 171.969 174.600 0.057 0.000 1.087 37 S CA -1.093 57.153 58.200 0.077 0.000 1.042 37 S CB 2.695 65.948 63.200 0.088 0.000 1.043 37 S HN 0.131 nan 8.310 nan 0.000 0.489 38 P HA 0.198 nan 4.420 nan 0.000 0.268 38 P C -1.399 175.926 177.300 0.041 0.000 1.205 38 P CA -0.006 63.077 63.100 -0.029 0.000 0.771 38 P CB 0.180 31.841 31.700 -0.065 0.000 0.858 39 Y N 2.838 123.083 120.300 -0.091 0.000 2.327 39 Y HA 0.350 4.900 4.550 -0.000 0.000 0.325 39 Y C -0.943 174.886 175.900 -0.118 0.000 0.999 39 Y CA -0.927 57.138 58.100 -0.058 0.000 1.195 39 Y CB 1.240 39.706 38.460 0.010 0.000 1.132 39 Y HN 0.016 nan 8.280 nan 0.000 0.455 40 V N 6.615 126.327 119.914 -0.337 0.000 2.405 40 V HA 0.366 4.486 4.120 -0.000 0.000 0.264 40 V C 0.952 176.954 176.094 -0.153 0.000 1.048 40 V CA 0.100 62.254 62.300 -0.243 0.000 0.966 40 V CB 0.376 32.045 31.823 -0.257 0.000 1.015 40 V HN 0.959 nan 8.190 nan 0.000 0.477 41 G N 4.159 112.933 108.800 -0.044 0.000 2.606 41 G HA2 0.303 4.262 3.960 -0.000 0.000 0.252 41 G HA3 0.303 4.262 3.960 -0.000 0.000 0.252 41 G C -0.087 174.750 174.900 -0.104 0.000 1.206 41 G CA -0.513 44.635 45.100 0.080 0.000 0.861 41 G HN 0.598 nan 8.290 nan 0.000 0.561 42 Q N 0.178 119.923 119.800 -0.092 0.000 2.361 42 Q HA -0.008 4.332 4.340 -0.000 0.000 0.276 42 Q C 0.091 175.713 176.000 -0.629 0.000 1.022 42 Q CA -0.132 55.514 55.803 -0.262 0.000 0.898 42 Q CB 0.650 29.310 28.738 -0.129 0.000 1.246 42 Q HN 0.569 nan 8.270 nan 0.000 0.410 43 N N 2.361 120.783 118.700 -0.463 0.000 2.411 43 N HA -0.011 4.729 4.740 -0.000 0.000 0.259 43 N C -1.142 174.076 175.510 -0.488 0.000 1.103 43 N CA 0.019 52.788 53.050 -0.469 0.000 0.954 43 N CB 0.411 38.734 38.487 -0.273 0.000 1.085 43 N HN 0.277 nan 8.380 nan 0.000 0.485 44 H N 3.332 122.252 119.070 -0.251 0.000 2.741 44 H HA 0.254 4.809 4.556 -0.000 0.000 0.282 44 H C -0.118 175.086 175.328 -0.206 0.000 1.122 44 H CA -0.182 55.697 56.048 -0.282 0.000 1.293 44 H CB 0.381 29.751 29.762 -0.653 0.000 1.415 44 H HN 0.364 nan 8.280 nan 0.000 0.472 45 K N 1.393 121.766 120.400 -0.045 0.000 2.123 45 K HA 0.273 4.593 4.320 -0.000 0.000 0.259 45 K C 0.540 177.099 176.600 -0.068 0.000 0.960 45 K CA -0.683 55.563 56.287 -0.068 0.000 0.872 45 K CB 2.203 34.681 32.500 -0.037 0.000 1.079 45 K HN 0.387 nan 8.250 nan 0.000 0.440 46 S N 1.070 116.682 115.700 -0.147 0.000 2.584 46 S HA 0.064 4.534 4.470 -0.000 0.000 0.270 46 S C 0.807 175.428 174.600 0.035 0.000 1.346 46 S CA -0.410 57.676 58.200 -0.190 0.000 1.018 46 S CB 0.209 63.269 63.200 -0.235 0.000 0.899 46 S HN 0.446 nan 8.310 nan 0.000 0.542 47 F N 2.091 122.008 119.950 -0.055 0.000 2.407 47 F HA 0.214 4.741 4.527 -0.000 0.000 0.299 47 F C 1.054 176.758 175.800 -0.158 0.000 1.097 47 F CA -0.150 57.817 58.000 -0.056 0.000 1.422 47 F CB -1.027 38.007 39.000 0.057 0.000 1.067 47 F HN 0.537 nan 8.300 nan 0.000 0.539 48 I N -2.863 117.668 120.570 -0.065 0.000 3.237 48 I HA 0.679 4.849 4.170 -0.000 0.000 0.308 48 I C 0.333 176.471 176.117 0.035 0.000 1.093 48 I CA -0.838 60.365 61.300 -0.162 0.000 1.001 48 I CB 1.770 39.471 38.000 -0.498 0.000 1.245 48 I HN -0.116 nan 8.210 nan 0.000 0.485 49 T N -2.275 112.238 114.554 -0.068 0.000 2.804 49 T HA 0.708 5.058 4.350 -0.000 0.000 0.272 49 T C 0.678 175.225 174.700 -0.256 0.000 0.986 49 T CA -0.323 61.761 62.100 -0.028 0.000 0.999 49 T CB 0.978 69.826 68.868 -0.033 0.000 1.307 49 T HN 1.823 nan 8.240 nan 0.000 0.586 50 G N -0.237 108.449 108.800 -0.190 0.000 2.134 50 G HA2 -0.115 3.845 3.960 -0.000 0.000 0.209 50 G HA3 -0.115 3.845 3.960 -0.000 0.000 0.209 50 G C -0.270 174.413 174.900 -0.361 0.000 0.993 50 G CA -0.379 44.554 45.100 -0.278 0.000 0.669 50 G HN 0.633 nan 8.290 nan 0.000 0.519 51 F N 0.832 120.736 119.950 -0.076 0.000 2.403 51 F HA 0.656 5.183 4.527 -0.000 0.000 0.326 51 F C 1.027 176.706 175.800 -0.201 0.000 1.081 51 F CA -0.360 57.566 58.000 -0.124 0.000 1.041 51 F CB 1.572 40.527 39.000 -0.075 0.000 1.234 51 F HN -0.075 nan 8.300 nan 0.000 0.503 52 T N 4.394 118.844 114.554 -0.172 0.000 2.744 52 T HA 0.304 4.653 4.350 -0.000 0.000 0.291 52 T C -2.547 172.035 174.700 -0.197 0.000 0.957 52 T CA -1.307 60.624 62.100 -0.281 0.000 1.002 52 T CB 0.966 69.499 68.868 -0.559 0.000 0.919 52 T HN 0.224 nan 8.240 nan 0.000 0.468 53 P HA 0.444 nan 4.420 nan 0.000 0.278 53 P C -1.123 176.148 177.300 -0.048 0.000 1.238 53 P CA -0.458 62.603 63.100 -0.066 0.000 0.794 53 P CB 1.113 32.772 31.700 -0.068 0.000 0.955 54 V N 2.815 122.670 119.914 -0.099 0.000 2.686 54 V HA 0.391 4.511 4.120 -0.000 0.000 0.306 54 V C 0.009 175.973 176.094 -0.217 0.000 1.065 54 V CA -0.621 61.582 62.300 -0.161 0.000 0.894 54 V CB 2.177 33.768 31.823 -0.387 0.000 1.004 54 V HN 0.533 nan 8.190 nan 0.000 0.424 55 K N 4.784 125.081 120.400 -0.171 0.000 2.358 55 K HA 0.592 4.912 4.320 -0.000 0.000 0.260 55 K C -1.385 175.096 176.600 -0.200 0.000 0.956 55 K CA -0.676 55.493 56.287 -0.197 0.000 0.834 55 K CB 1.237 33.650 32.500 -0.146 0.000 1.102 55 K HN 0.507 nan 8.250 nan 0.000 0.431 56 I N 3.494 123.879 120.570 -0.309 0.000 2.337 56 I HA 0.098 4.268 4.170 -0.000 0.000 0.285 56 I C -0.051 175.834 176.117 -0.387 0.000 1.041 56 I CA -0.263 60.785 61.300 -0.420 0.000 1.199 56 I CB 0.770 38.402 38.000 -0.614 0.000 1.370 56 I HN 0.508 nan 8.210 nan 0.000 0.470 57 S N 7.776 123.322 115.700 -0.257 0.000 2.404 57 S HA 0.579 5.049 4.470 -0.000 0.000 0.309 57 S C -0.219 174.308 174.600 -0.121 0.000 1.076 57 S CA -0.548 57.550 58.200 -0.169 0.000 1.095 57 S CB 0.150 63.297 63.200 -0.088 0.000 0.972 57 S HN 0.411 nan 8.310 nan 0.000 0.484 58 L N 3.522 124.677 121.223 -0.112 0.000 2.375 58 L HA 0.393 4.733 4.340 -0.000 0.000 0.271 58 L C 0.433 177.355 176.870 0.087 0.000 1.107 58 L CA -0.750 54.088 54.840 -0.003 0.000 0.806 58 L CB 0.688 42.759 42.059 0.020 0.000 1.146 58 L HN 0.544 nan 8.230 nan 0.000 0.447 59 D N 2.120 122.590 120.400 0.117 0.000 2.608 59 D HA 0.054 4.694 4.640 -0.000 0.000 0.224 59 D C -0.284 176.109 176.300 0.156 0.000 1.123 59 D CA -0.302 53.770 54.000 0.119 0.000 1.030 59 D CB -0.340 40.513 40.800 0.088 0.000 1.093 59 D HN 0.178 nan 8.370 nan 0.000 0.497 60 F N 2.876 122.854 119.950 0.046 0.000 2.572 60 F HA 0.232 4.759 4.527 -0.000 0.000 0.370 60 F C -1.147 174.690 175.800 0.061 0.000 1.103 60 F CA -1.464 56.575 58.000 0.065 0.000 1.286 60 F CB 0.981 40.008 39.000 0.046 0.000 1.105 60 F HN 0.233 nan 8.300 nan 0.000 0.583 61 P HA 0.047 nan 4.420 nan 0.000 0.267 61 P C 0.748 177.904 177.300 -0.240 0.000 1.289 61 P CA 0.569 63.081 63.100 -0.981 0.000 0.866 61 P CB 0.190 31.128 31.700 -1.269 0.000 1.309 62 S N -0.737 114.916 115.700 -0.079 0.000 2.428 62 S HA -0.063 4.407 4.470 -0.000 0.000 0.230 62 S C 0.873 175.565 174.600 0.154 0.000 1.014 62 S CA 0.200 58.430 58.200 0.051 0.000 0.957 62 S CB -0.458 62.759 63.200 0.028 0.000 0.784 62 S HN 0.309 nan 8.310 nan 0.000 0.499 63 E N 0.256 120.542 120.200 0.143 0.000 2.166 63 E HA 0.508 4.858 4.350 -0.000 0.000 0.275 63 E C -1.384 175.358 176.600 0.236 0.000 0.941 63 E CA -1.092 55.376 56.400 0.112 0.000 0.784 63 E CB 0.944 30.706 29.700 0.104 0.000 1.115 63 E HN 0.563 nan 8.360 nan 0.000 0.399 64 Y N 1.973 122.354 120.300 0.135 0.000 2.597 64 Y HA 0.454 5.004 4.550 -0.000 0.000 0.340 64 Y C -0.814 175.195 175.900 0.183 0.000 1.097 64 Y CA -1.608 56.591 58.100 0.165 0.000 1.037 64 Y CB 0.461 39.011 38.460 0.149 0.000 1.305 64 Y HN 0.223 nan 8.280 nan 0.000 0.463 65 I N 3.592 124.359 120.570 0.328 0.000 2.618 65 I HA 0.062 4.232 4.170 -0.000 0.000 0.284 65 I C 0.550 176.848 176.117 0.301 0.000 1.146 65 I CA 0.452 61.934 61.300 0.305 0.000 1.425 65 I CB 0.629 38.870 38.000 0.401 0.000 1.383 65 I HN 0.972 nan 8.210 nan 0.000 0.562 66 M N 3.870 123.591 119.600 0.202 0.000 2.379 66 M HA 0.221 4.701 4.480 -0.000 0.000 0.265 66 M C 0.276 176.677 176.300 0.169 0.000 1.095 66 M CA 0.309 55.718 55.300 0.182 0.000 1.075 66 M CB 0.930 33.583 32.600 0.087 0.000 1.443 66 M HN 0.617 nan 8.290 nan 0.000 0.519 67 E N 0.590 120.901 120.200 0.184 0.000 2.381 67 E HA 0.427 4.777 4.350 -0.000 0.000 0.286 67 E C -1.851 174.848 176.600 0.165 0.000 0.960 67 E CA -0.458 56.032 56.400 0.150 0.000 0.793 67 E CB 2.686 32.437 29.700 0.084 0.000 1.225 67 E HN -0.110 nan 8.360 nan 0.000 0.420 68 V N 3.057 123.061 119.914 0.150 0.000 2.540 68 V HA 0.661 4.781 4.120 -0.000 0.000 0.302 68 V C -0.338 175.747 176.094 -0.014 0.000 1.035 68 V CA -0.365 61.985 62.300 0.082 0.000 0.873 68 V CB 1.466 33.460 31.823 0.285 0.000 0.992 68 V HN 0.754 nan 8.190 nan 0.000 0.428 69 S N 2.659 118.217 115.700 -0.236 0.000 2.651 69 S HA 1.041 5.511 4.470 -0.000 0.000 0.279 69 S C -0.307 173.834 174.600 -0.765 0.000 1.148 69 S CA -0.106 57.774 58.200 -0.532 0.000 0.837 69 S CB 2.427 65.406 63.200 -0.368 0.000 1.138 69 S HN 1.569 nan 8.310 nan 0.000 0.478 70 G N -0.438 107.628 108.800 -1.224 0.000 2.348 70 G HA2 0.510 4.470 3.960 -0.000 0.000 0.296 70 G HA3 0.510 4.470 3.960 -0.000 0.000 0.296 70 G C -2.604 171.908 174.900 -0.646 0.000 1.258 70 G CA -0.656 44.020 45.100 -0.705 0.000 0.868 70 G HN 0.677 nan 8.290 nan 0.000 0.488 71 Y N -0.108 120.165 120.300 -0.044 0.000 2.524 71 Y HA 0.685 5.235 4.550 -0.000 0.000 0.347 71 Y C 0.444 176.499 175.900 0.259 0.000 1.005 71 Y CA -0.273 57.893 58.100 0.111 0.000 1.025 71 Y CB 2.781 41.259 38.460 0.029 0.000 1.275 71 Y HN 0.760 nan 8.280 nan 0.000 0.460 72 T N -0.614 114.176 114.554 0.393 0.000 2.887 72 T HA 0.963 5.313 4.350 -0.000 0.000 0.288 72 T C -0.175 174.649 174.700 0.205 0.000 1.021 72 T CA -0.608 61.660 62.100 0.279 0.000 1.000 72 T CB 1.939 70.939 68.868 0.219 0.000 1.034 72 T HN 1.054 nan 8.240 nan 0.000 0.467 73 G N 1.142 110.030 108.800 0.147 0.000 2.506 73 G HA2 0.396 4.356 3.960 -0.000 0.000 0.292 73 G HA3 0.396 4.356 3.960 -0.000 0.000 0.292 73 G C -1.707 173.235 174.900 0.069 0.000 1.425 73 G CA -0.975 44.184 45.100 0.099 0.000 0.788 73 G HN 0.838 nan 8.290 nan 0.000 0.490 74 N N -0.178 118.549 118.700 0.045 0.000 2.444 74 N HA 0.444 5.183 4.740 -0.000 0.000 0.271 74 N C -0.932 174.575 175.510 -0.006 0.000 1.069 74 N CA 0.009 53.081 53.050 0.037 0.000 0.965 74 N CB 1.557 40.059 38.487 0.025 0.000 1.092 74 N HN 0.234 nan 8.380 nan 0.000 0.476 75 V N 2.545 122.457 119.914 -0.003 0.000 2.447 75 V HA 0.181 4.301 4.120 -0.000 0.000 0.292 75 V C 0.380 176.519 176.094 0.075 0.000 1.021 75 V CA -0.698 61.534 62.300 -0.113 0.000 0.850 75 V CB 1.154 32.678 31.823 -0.498 0.000 1.005 75 V HN 0.859 nan 8.190 nan 0.000 0.426 76 S N 3.821 119.573 115.700 0.087 0.000 3.581 76 S HA -0.214 4.256 4.470 -0.000 0.000 0.354 76 S C 1.444 176.083 174.600 0.065 0.000 1.059 76 S CA 1.606 59.911 58.200 0.176 0.000 1.060 76 S CB -1.239 62.206 63.200 0.407 0.000 0.908 76 S HN 2.219 nan 8.310 nan 0.000 0.475 77 G N -1.485 107.291 108.800 -0.039 0.000 2.195 77 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.246 77 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.246 77 G C -0.245 174.464 174.900 -0.318 0.000 0.984 77 G CA 0.276 45.242 45.100 -0.223 0.000 0.633 77 G HN 0.701 nan 8.290 nan 0.000 0.525 78 Y N -0.189 120.181 120.300 0.117 0.000 2.377 78 Y HA 0.595 5.145 4.550 -0.000 0.000 0.339 78 Y C 0.534 176.501 175.900 0.111 0.000 1.011 78 Y CA -1.082 57.099 58.100 0.135 0.000 1.093 78 Y CB 2.149 40.741 38.460 0.221 0.000 1.201 78 Y HN 0.044 nan 8.280 nan 0.000 0.455 79 V N 5.379 125.446 119.914 0.255 0.000 2.408 79 V HA 0.435 4.555 4.120 -0.000 0.000 0.267 79 V C 0.027 176.251 176.094 0.215 0.000 1.047 79 V CA -0.386 62.023 62.300 0.181 0.000 0.937 79 V CB 0.139 32.043 31.823 0.135 0.000 0.999 79 V HN 0.642 nan 8.190 nan 0.000 0.472 80 V N 3.364 123.391 119.914 0.188 0.000 3.156 80 V HA 0.666 4.786 4.120 -0.000 0.000 0.310 80 V C -0.365 175.838 176.094 0.181 0.000 1.234 80 V CA -1.001 61.419 62.300 0.201 0.000 1.065 80 V CB 2.151 34.117 31.823 0.239 0.000 1.088 80 V HN 0.293 nan 8.190 nan 0.000 0.451 81 V N 2.201 122.231 119.914 0.193 0.000 2.389 81 V HA 0.376 4.496 4.120 -0.000 0.000 0.264 81 V C 1.355 177.554 176.094 0.175 0.000 1.049 81 V CA -0.037 62.394 62.300 0.220 0.000 0.932 81 V CB 0.170 32.110 31.823 0.196 0.000 1.011 81 V HN 0.893 nan 8.190 nan 0.000 0.475 82 R N 2.341 122.948 120.500 0.179 0.000 2.210 82 R HA 0.191 4.531 4.340 -0.000 0.000 0.203 82 R C 0.735 177.112 176.300 0.129 0.000 1.010 82 R CA 0.380 56.548 56.100 0.114 0.000 1.008 82 R CB 0.458 30.800 30.300 0.070 0.000 0.923 82 R HN 0.590 nan 8.270 nan 0.000 0.469 83 S N -0.173 115.631 115.700 0.174 0.000 2.550 83 S HA 0.596 5.065 4.470 -0.000 0.000 0.270 83 S C -1.713 172.952 174.600 0.107 0.000 1.145 83 S CA -0.741 57.537 58.200 0.130 0.000 0.852 83 S CB 1.297 64.565 63.200 0.114 0.000 1.119 83 S HN 0.052 nan 8.310 nan 0.000 0.465 84 L N 2.113 123.368 121.223 0.054 0.000 2.434 84 L HA 0.668 5.008 4.340 -0.000 0.000 0.260 84 L C -0.986 175.824 176.870 -0.100 0.000 0.983 84 L CA -0.570 54.230 54.840 -0.067 0.000 0.820 84 L CB 2.785 44.810 42.059 -0.057 0.000 1.361 84 L HN 0.670 nan 8.230 nan 0.000 0.410 85 T N 1.582 115.964 114.554 -0.286 0.000 2.921 85 T HA 0.604 4.954 4.350 -0.000 0.000 0.297 85 T C -1.134 173.409 174.700 -0.262 0.000 1.013 85 T CA -0.403 61.589 62.100 -0.180 0.000 0.990 85 T CB 1.164 69.940 68.868 -0.154 0.000 1.023 85 T HN 0.123 nan 8.240 nan 0.000 0.447 86 F N 2.360 122.427 119.950 0.195 0.000 2.449 86 F HA 0.537 5.064 4.527 -0.000 0.000 0.342 86 F C 0.390 176.339 175.800 0.248 0.000 1.127 86 F CA -0.952 57.195 58.000 0.246 0.000 0.975 86 F CB 1.680 40.852 39.000 0.286 0.000 1.146 86 F HN 0.231 nan 8.300 nan 0.000 0.444 87 K N 2.924 123.515 120.400 0.319 0.000 2.235 87 K HA 0.545 4.865 4.320 -0.000 0.000 0.266 87 K C -0.229 176.493 176.600 0.202 0.000 0.980 87 K CA -0.376 56.033 56.287 0.202 0.000 0.849 87 K CB 1.227 33.782 32.500 0.092 0.000 1.098 87 K HN 0.793 nan 8.250 nan 0.000 0.445 88 T N -0.246 114.411 114.554 0.170 0.000 2.889 88 T HA 0.187 4.536 4.350 -0.000 0.000 0.278 88 T C 1.077 175.738 174.700 -0.065 0.000 0.995 88 T CA -0.714 61.428 62.100 0.070 0.000 0.966 88 T CB 0.745 69.704 68.868 0.151 0.000 1.237 88 T HN 0.665 nan 8.240 nan 0.000 0.591 89 N N -0.134 118.425 118.700 -0.235 0.000 2.521 89 N HA -0.007 4.733 4.740 -0.000 0.000 0.188 89 N C 0.947 176.391 175.510 -0.109 0.000 1.146 89 N CA 0.365 53.282 53.050 -0.222 0.000 0.893 89 N CB -0.101 38.141 38.487 -0.409 0.000 0.975 89 N HN 0.641 nan 8.380 nan 0.000 0.451 90 K N -0.402 119.959 120.400 -0.066 0.000 2.367 90 K HA 0.131 4.451 4.320 -0.000 0.000 0.198 90 K C 0.394 176.957 176.600 -0.060 0.000 1.132 90 K CA 0.378 56.643 56.287 -0.036 0.000 0.941 90 K CB 0.626 33.128 32.500 0.004 0.000 1.052 90 K HN 0.242 nan 8.250 nan 0.000 0.507 91 K N -0.032 120.314 120.400 -0.089 0.000 2.680 91 K HA 0.228 4.548 4.320 -0.000 0.000 0.295 91 K C -1.455 174.993 176.600 -0.254 0.000 1.052 91 K CA -0.651 55.514 56.287 -0.204 0.000 0.863 91 K CB 1.351 33.656 32.500 -0.324 0.000 1.549 91 K HN -0.261 nan 8.250 nan 0.000 0.391 92 T N 1.597 115.973 114.554 -0.298 0.000 2.794 92 T HA 0.484 4.834 4.350 -0.000 0.000 0.280 92 T C -1.365 173.146 174.700 -0.315 0.000 0.987 92 T CA -0.300 61.685 62.100 -0.192 0.000 0.993 92 T CB 0.056 68.859 68.868 -0.108 0.000 0.939 92 T HN 0.329 nan 8.240 nan 0.000 0.449 93 Y N 2.030 122.388 120.300 0.096 0.000 2.356 93 Y HA 0.596 5.146 4.550 -0.000 0.000 0.334 93 Y C 0.990 176.846 175.900 -0.073 0.000 0.958 93 Y CA -0.068 58.119 58.100 0.145 0.000 1.196 93 Y CB 1.333 39.993 38.460 0.333 0.000 1.137 93 Y HN 1.079 nan 8.280 nan 0.000 0.485 94 G N 3.565 112.091 108.800 -0.457 0.000 2.362 94 G HA2 -0.081 3.878 3.960 -0.000 0.000 0.517 94 G HA3 -0.081 3.878 3.960 -0.000 0.000 0.517 94 G C -3.001 171.603 174.900 -0.494 0.000 1.256 94 G CA -1.387 43.073 45.100 -1.067 0.000 1.027 94 G HN 0.458 nan 8.290 nan 0.000 0.491 95 P HA 0.488 nan 4.420 nan 0.000 0.272 95 P C -1.430 175.512 177.300 -0.596 0.000 1.223 95 P CA 0.178 63.032 63.100 -0.409 0.000 0.784 95 P CB 0.401 31.986 31.700 -0.191 0.000 0.923 96 Y N 0.320 120.512 120.300 -0.179 0.000 2.364 96 Y HA 0.557 5.107 4.550 -0.000 0.000 0.340 96 Y C 1.272 176.941 175.900 -0.385 0.000 0.975 96 Y CA 0.536 58.363 58.100 -0.456 0.000 1.089 96 Y CB 1.745 40.019 38.460 -0.311 0.000 1.192 96 Y HN 0.935 nan 8.280 nan 0.000 0.454 97 G N 0.519 109.072 108.800 -0.413 0.000 2.451 97 G HA2 -0.087 3.873 3.960 -0.000 0.000 0.208 97 G HA3 -0.087 3.873 3.960 -0.000 0.000 0.208 97 G C -1.760 173.136 174.900 -0.007 0.000 1.248 97 G CA -0.751 44.353 45.100 0.006 0.000 0.989 97 G HN 0.576 nan 8.290 nan 0.000 0.559 98 V N 1.548 121.465 119.914 0.006 0.000 2.350 98 V HA 0.533 4.653 4.120 -0.000 0.000 0.276 98 V C 1.064 177.037 176.094 -0.203 0.000 1.028 98 V CA 0.431 62.686 62.300 -0.074 0.000 0.860 98 V CB 1.043 32.833 31.823 -0.056 0.000 0.990 98 V HN 1.398 nan 8.190 nan 0.000 0.453 99 T N 0.837 115.188 114.554 -0.339 0.000 4.098 99 T HA 0.403 4.753 4.350 -0.000 0.000 0.291 99 T C 0.081 174.175 174.700 -1.010 0.000 1.440 99 T CA -0.238 61.379 62.100 -0.805 0.000 1.164 99 T CB 0.049 68.611 68.868 -0.510 0.000 1.313 99 T HN 0.540 nan 8.240 nan 0.000 0.951 100 S N 0.720 115.931 115.700 -0.816 0.000 2.541 100 S HA 0.812 5.282 4.470 -0.000 0.000 0.271 100 S C 0.207 174.747 174.600 -0.100 0.000 1.133 100 S CA 0.448 58.403 58.200 -0.409 0.000 0.876 100 S CB 1.202 64.283 63.200 -0.199 0.000 1.105 100 S HN 1.499 nan 8.310 nan 0.000 0.470 101 G N 2.098 110.950 108.800 0.087 0.000 2.358 101 G HA2 -0.029 3.931 3.960 -0.000 0.000 0.198 101 G HA3 -0.029 3.931 3.960 -0.000 0.000 0.198 101 G C -0.765 174.313 174.900 0.297 0.000 1.220 101 G CA -0.143 45.070 45.100 0.189 0.000 1.187 101 G HN 1.076 nan 8.290 nan 0.000 0.544 102 T N 4.551 119.259 114.554 0.257 0.000 2.749 102 T HA 0.649 4.999 4.350 -0.000 0.000 0.287 102 T C -2.186 172.554 174.700 0.066 0.000 0.970 102 T CA -0.477 61.718 62.100 0.159 0.000 0.980 102 T CB 2.078 71.016 68.868 0.115 0.000 0.924 102 T HN 0.574 nan 8.240 nan 0.000 0.456 103 P HA 0.516 nan 4.420 nan 0.000 0.276 103 P C -1.048 176.163 177.300 -0.148 0.000 1.252 103 P CA -0.546 62.224 63.100 -0.550 0.000 0.802 103 P CB 0.692 31.970 31.700 -0.705 0.000 1.035 104 F N -1.219 118.583 119.950 -0.247 0.000 2.654 104 F HA 0.669 5.196 4.527 -0.000 0.000 0.308 104 F C -1.579 174.158 175.800 -0.106 0.000 1.108 104 F CA -0.986 56.940 58.000 -0.123 0.000 0.957 104 F CB 1.750 40.713 39.000 -0.062 0.000 1.309 104 F HN 0.392 nan 8.300 nan 0.000 0.446 105 N N 2.260 121.006 118.700 0.076 0.000 2.446 105 N HA 0.485 5.225 4.740 -0.000 0.000 0.272 105 N C -2.615 172.964 175.510 0.114 0.000 1.127 105 N CA -0.568 52.475 53.050 -0.013 0.000 0.896 105 N CB 2.234 40.654 38.487 -0.111 0.000 1.658 105 N HN 1.025 nan 8.380 nan 0.000 0.483 106 L N 1.660 122.962 121.223 0.131 0.000 2.401 106 L HA 0.614 4.954 4.340 -0.000 0.000 0.263 106 L C -2.889 174.044 176.870 0.105 0.000 1.004 106 L CA -1.238 53.675 54.840 0.123 0.000 0.881 106 L CB 1.490 43.643 42.059 0.156 0.000 1.219 106 L HN 0.432 nan 8.230 nan 0.000 0.441 107 P HA 0.413 nan 4.420 nan 0.000 0.286 107 P C -1.139 176.213 177.300 0.086 0.000 1.261 107 P CA -0.347 62.799 63.100 0.076 0.000 0.821 107 P CB 1.229 32.959 31.700 0.050 0.000 1.013 108 I N 2.723 123.357 120.570 0.107 0.000 2.389 108 I HA 0.237 4.406 4.170 -0.000 0.000 0.288 108 I C 1.208 177.390 176.117 0.107 0.000 0.999 108 I CA -0.335 61.031 61.300 0.110 0.000 1.129 108 I CB 1.297 39.384 38.000 0.144 0.000 1.288 108 I HN 0.447 nan 8.210 nan 0.000 0.444 109 E N 3.804 124.053 120.200 0.081 0.000 2.140 109 E HA 0.051 4.400 4.350 -0.000 0.000 0.191 109 E C 0.538 177.186 176.600 0.080 0.000 0.973 109 E CA 0.554 56.999 56.400 0.075 0.000 0.829 109 E CB 0.589 30.320 29.700 0.052 0.000 0.781 109 E HN 0.550 nan 8.360 nan 0.000 0.466 110 N N -0.600 118.141 118.700 0.068 0.000 2.425 110 N HA 0.357 5.096 4.740 -0.000 0.000 0.289 110 N C -0.913 174.626 175.510 0.047 0.000 1.074 110 N CA 0.162 53.244 53.050 0.053 0.000 0.905 110 N CB 1.870 40.377 38.487 0.034 0.000 1.586 110 N HN 0.196 nan 8.380 nan 0.000 0.490 111 G N 1.497 110.319 108.800 0.036 0.000 2.354 111 G HA2 0.118 4.078 3.960 -0.000 0.000 0.582 111 G HA3 0.118 4.078 3.960 -0.000 0.000 0.582 111 G C -2.109 172.821 174.900 0.051 0.000 1.316 111 G CA -0.914 44.206 45.100 0.034 0.000 0.995 111 G HN 0.475 nan 8.290 nan 0.000 0.573 112 L N -0.521 120.741 121.223 0.065 0.000 2.434 112 L HA 0.629 4.969 4.340 -0.000 0.000 0.260 112 L C -0.023 176.924 176.870 0.129 0.000 0.983 112 L CA -0.995 53.908 54.840 0.106 0.000 0.820 112 L CB 2.412 44.516 42.059 0.076 0.000 1.361 112 L HN 0.565 nan 8.230 nan 0.000 0.410 113 I N 2.374 123.045 120.570 0.169 0.000 2.352 113 I HA 0.110 4.280 4.170 -0.000 0.000 0.290 113 I C 0.788 176.997 176.117 0.155 0.000 1.036 113 I CA -0.172 61.206 61.300 0.130 0.000 1.336 113 I CB 1.310 39.397 38.000 0.145 0.000 1.407 113 I HN 0.458 nan 8.210 nan 0.000 0.497 114 V N 2.433 122.431 119.914 0.140 0.000 3.253 114 V HA 0.689 4.809 4.120 -0.000 0.000 0.320 114 V C 0.339 176.552 176.094 0.198 0.000 1.442 114 V CA 0.003 62.418 62.300 0.192 0.000 1.097 114 V CB -0.011 31.890 31.823 0.129 0.000 1.008 114 V HN 0.831 nan 8.190 nan 0.000 0.463 115 G N -0.311 108.585 108.800 0.161 0.000 2.489 115 G HA2 0.601 4.561 3.960 -0.000 0.000 0.291 115 G HA3 0.601 4.561 3.960 -0.000 0.000 0.291 115 G C -1.937 173.108 174.900 0.242 0.000 1.487 115 G CA -0.583 44.646 45.100 0.215 0.000 0.795 115 G HN 0.083 nan 8.290 nan 0.000 0.513 116 F N 0.214 120.583 119.950 0.698 0.000 2.599 116 F HA 0.779 5.306 4.527 -0.000 0.000 0.311 116 F C 0.287 176.461 175.800 0.623 0.000 1.076 116 F CA -0.680 57.750 58.000 0.717 0.000 0.937 116 F CB 3.090 42.608 39.000 0.864 0.000 1.282 116 F HN 0.698 nan 8.300 nan 0.000 0.460 117 K N 0.729 121.449 120.400 0.533 0.000 2.556 117 K HA 0.967 5.287 4.320 -0.000 0.000 0.274 117 K C -0.865 175.444 176.600 -0.486 0.000 0.966 117 K CA -1.043 55.211 56.287 -0.055 0.000 0.865 117 K CB 2.661 35.212 32.500 0.085 0.000 1.444 117 K HN 0.887 nan 8.250 nan 0.000 0.433 118 G N -0.055 107.991 108.800 -1.258 0.000 2.399 118 G HA2 0.367 4.327 3.960 -0.000 0.000 0.256 118 G HA3 0.367 4.327 3.960 -0.000 0.000 0.256 118 G C -1.683 172.539 174.900 -1.129 0.000 1.236 118 G CA -0.136 44.402 45.100 -0.937 0.000 0.914 118 G HN 0.758 nan 8.290 nan 0.000 0.482 119 S N -1.003 114.160 115.700 -0.894 0.000 2.533 119 S HA 0.746 5.216 4.470 -0.000 0.000 0.271 119 S C -1.576 172.891 174.600 -0.222 0.000 1.143 119 S CA -0.628 57.265 58.200 -0.511 0.000 0.891 119 S CB 1.155 63.896 63.200 -0.766 0.000 1.105 119 S HN 0.800 nan 8.310 nan 0.000 0.468 120 I N 3.716 124.232 120.570 -0.090 0.000 2.534 120 I HA 0.533 4.703 4.170 -0.000 0.000 0.288 120 I C 0.775 176.625 176.117 -0.444 0.000 1.077 120 I CA -0.686 60.508 61.300 -0.178 0.000 1.051 120 I CB 2.064 39.994 38.000 -0.116 0.000 1.234 120 I HN 0.805 nan 8.210 nan 0.000 0.425 121 G N 3.505 111.971 108.800 -0.557 0.000 3.110 121 G HA2 0.144 4.104 3.960 -0.000 0.000 0.207 121 G HA3 0.144 4.104 3.960 -0.000 0.000 0.207 121 G C 0.720 175.077 174.900 -0.906 0.000 1.841 121 G CA 0.209 44.696 45.100 -1.023 0.000 0.751 121 G HN 0.555 nan 8.290 nan 0.000 0.771 122 Y N -1.045 118.767 120.300 -0.814 0.000 2.314 122 Y HA 0.063 4.613 4.550 -0.000 0.000 0.293 122 Y C 0.892 176.180 175.900 -1.019 0.000 1.129 122 Y CA 0.218 57.730 58.100 -0.980 0.000 1.201 122 Y CB 0.303 37.814 38.460 -1.581 0.000 0.999 122 Y HN 0.151 nan 8.280 nan 0.000 0.541 123 W N -1.159 120.173 121.300 0.054 0.000 3.060 123 W HA 0.312 4.972 4.660 -0.000 0.000 0.346 123 W C -1.220 175.253 176.519 -0.076 0.000 1.194 123 W CA -1.606 55.751 57.345 0.020 0.000 1.105 123 W CB 0.406 29.942 29.460 0.125 0.000 1.487 123 W HN -0.454 nan 8.180 nan 0.000 0.592 124 L N 2.970 124.306 121.223 0.188 0.000 2.485 124 L HA 0.090 4.430 4.340 -0.000 0.000 0.279 124 L C 1.042 177.964 176.870 0.088 0.000 1.124 124 L CA 0.832 55.705 54.840 0.055 0.000 0.888 124 L CB -0.301 41.758 42.059 -0.000 0.000 1.217 124 L HN 0.234 nan 8.230 nan 0.000 0.464 125 D N 4.448 124.845 120.400 -0.006 0.000 2.097 125 D HA -0.090 4.550 4.640 -0.000 0.000 0.197 125 D C -0.265 176.132 176.300 0.161 0.000 0.984 125 D CA 1.900 55.934 54.000 0.057 0.000 0.826 125 D CB 0.028 40.814 40.800 -0.024 0.000 0.973 125 D HN 0.619 nan 8.370 nan 0.000 0.460 126 Y N -1.476 118.879 120.300 0.092 0.000 2.741 126 Y HA 0.471 5.020 4.550 -0.000 0.000 0.339 126 Y C -1.590 174.405 175.900 0.158 0.000 1.226 126 Y CA -2.136 56.020 58.100 0.094 0.000 1.072 126 Y CB 0.511 38.965 38.460 -0.010 0.000 1.331 126 Y HN -0.123 nan 8.280 nan 0.000 0.453 127 F N -0.861 119.157 119.950 0.113 0.000 2.678 127 F HA 0.909 5.436 4.527 -0.000 0.000 0.308 127 F C -1.616 174.217 175.800 0.055 0.000 1.118 127 F CA -1.170 56.850 58.000 0.034 0.000 0.959 127 F CB 1.616 40.602 39.000 -0.024 0.000 1.305 127 F HN 0.612 nan 8.300 nan 0.000 0.443 128 S N 2.228 117.860 115.700 -0.112 0.000 2.632 128 S HA 0.850 5.320 4.470 -0.000 0.000 0.289 128 S C -1.086 173.495 174.600 -0.032 0.000 1.115 128 S CA -0.960 57.087 58.200 -0.256 0.000 0.889 128 S CB 2.017 65.096 63.200 -0.202 0.000 1.116 128 S HN 0.702 nan 8.310 nan 0.000 0.486 129 M N 1.614 121.142 119.600 -0.120 0.000 2.457 129 M HA 0.461 4.941 4.480 -0.000 0.000 0.300 129 M C -1.823 174.424 176.300 -0.088 0.000 1.141 129 M CA -0.511 54.754 55.300 -0.060 0.000 0.901 129 M CB 1.741 34.309 32.600 -0.053 0.000 1.687 129 M HN 0.592 nan 8.290 nan 0.000 0.449 130 Y N 2.784 123.027 120.300 -0.095 0.000 2.316 130 Y HA 0.563 5.113 4.550 -0.000 0.000 0.331 130 Y C -0.318 175.558 175.900 -0.040 0.000 1.083 130 Y CA -0.189 57.881 58.100 -0.050 0.000 1.206 130 Y CB 0.722 39.165 38.460 -0.028 0.000 1.195 130 Y HN 0.455 nan 8.280 nan 0.000 0.497 131 L N 2.639 123.923 121.223 0.102 0.000 2.362 131 L HA 0.737 5.077 4.340 -0.000 0.000 0.271 131 L C -0.192 176.721 176.870 0.071 0.000 1.002 131 L CA -0.654 54.231 54.840 0.076 0.000 0.818 131 L CB 2.134 44.218 42.059 0.041 0.000 1.298 131 L HN 0.612 nan 8.230 nan 0.000 0.420 132 S N 1.317 117.056 115.700 0.065 0.000 2.615 132 S HA 0.680 5.150 4.470 -0.000 0.000 0.269 132 S C -0.974 173.647 174.600 0.034 0.000 1.161 132 S CA -0.591 57.636 58.200 0.046 0.000 0.817 132 S CB 1.366 64.595 63.200 0.048 0.000 1.131 132 S HN 0.464 nan 8.310 nan 0.000 0.467 133 L N 0.000 121.235 121.223 0.020 0.000 2.949 133 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 133 L CA 0.000 54.844 54.840 0.007 0.000 0.813 133 L CB 0.000 42.061 42.059 0.003 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502