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_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHVSFITG 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 0.000 174.948 174.900 0.080 0.000 0.946 1 G CA 0.000 45.082 45.100 -0.030 0.000 0.502 2 K N 0.422 120.876 120.400 0.091 0.000 2.262 2 K HA 0.662 4.982 4.320 0.000 0.000 0.282 2 K C 0.460 177.132 176.600 0.119 0.000 1.066 2 K CA -0.215 56.177 56.287 0.174 0.000 0.901 2 K CB 0.969 33.642 32.500 0.289 0.000 1.089 2 K HN 0.809 nan 8.250 nan 0.000 0.476 3 A N 4.102 126.982 122.820 0.100 0.000 2.386 3 A HA 0.459 4.779 4.320 0.000 0.000 0.248 3 A C -0.537 177.129 177.584 0.136 0.000 1.082 3 A CA -0.301 51.763 52.037 0.044 0.000 0.789 3 A CB -0.120 18.914 19.000 0.057 0.000 1.025 3 A HN 0.747 nan 8.150 nan 0.000 0.490 4 F N -0.736 119.184 119.950 -0.049 0.000 2.645 4 F HA 0.757 5.284 4.527 0.000 0.000 0.310 4 F C -1.215 174.594 175.800 0.015 0.000 1.102 4 F CA -1.228 56.727 58.000 -0.077 0.000 0.952 4 F CB 1.948 40.669 39.000 -0.465 0.000 1.326 4 F HN 0.398 nan 8.300 nan 0.000 0.456 5 D N 1.707 122.270 120.400 0.270 0.000 2.365 5 D HA 0.210 4.850 4.640 0.000 0.000 0.235 5 D C -0.434 176.099 176.300 0.388 0.000 1.368 5 D CA -0.239 53.916 54.000 0.258 0.000 1.001 5 D CB 1.192 42.098 40.800 0.177 0.000 1.364 5 D HN 0.599 nan 8.370 nan 0.000 0.577 6 D N 2.108 122.827 120.400 0.532 0.000 2.219 6 D HA 0.177 4.817 4.640 0.000 0.000 0.205 6 D C 1.379 177.798 176.300 0.199 0.000 0.970 6 D CA 1.587 55.885 54.000 0.496 0.000 0.851 6 D CB 0.052 41.273 40.800 0.700 0.000 0.943 6 D HN 0.761 nan 8.370 nan 0.000 0.488 7 G N 0.002 108.759 108.800 -0.072 0.000 2.627 7 G HA2 0.124 4.084 3.960 0.000 0.000 0.214 7 G HA3 0.124 4.084 3.960 0.000 0.000 0.214 7 G C -0.601 173.674 174.900 -1.041 0.000 1.331 7 G CA -0.312 44.451 45.100 -0.561 0.000 0.891 7 G HN 0.530 nan 8.290 nan 0.000 0.539 8 A N -0.774 121.412 122.820 -1.057 0.000 2.324 8 A HA 0.958 5.278 4.320 0.000 0.000 0.330 8 A C -0.518 176.511 177.584 -0.924 0.000 1.165 8 A CA -0.212 51.336 52.037 -0.816 0.000 0.813 8 A CB 0.934 19.631 19.000 -0.505 0.000 1.197 8 A HN 1.253 nan 8.150 nan 0.000 0.484 9 F N -0.464 119.258 119.950 -0.381 0.000 2.900 9 F HA 0.483 5.010 4.527 0.000 0.000 0.375 9 F C 1.606 177.342 175.800 -0.106 0.000 1.258 9 F CA -0.177 57.658 58.000 -0.275 0.000 1.094 9 F CB 0.945 39.742 39.000 -0.338 0.000 1.505 9 F HN 0.448 nan 8.300 nan 0.000 0.510 10 T N -0.541 114.128 114.554 0.193 0.000 3.057 10 T HA 0.487 4.837 4.350 0.000 0.000 0.254 10 T C 0.374 175.202 174.700 0.213 0.000 1.094 10 T CA 0.731 62.923 62.100 0.153 0.000 1.088 10 T CB 0.049 69.007 68.868 0.150 0.000 0.934 10 T HN 0.844 nan 8.240 nan 0.000 0.497 11 G N 0.343 109.283 108.800 0.232 0.000 2.321 11 G HA2 0.509 4.469 3.960 0.000 0.000 0.296 11 G HA3 0.509 4.469 3.960 0.000 0.000 0.296 11 G C -2.211 172.805 174.900 0.193 0.000 1.287 11 G CA -1.016 44.243 45.100 0.265 0.000 0.846 11 G HN 0.202 nan 8.290 nan 0.000 0.508 12 I N 0.162 120.826 120.570 0.156 0.000 2.498 12 I HA 0.480 4.650 4.170 0.000 0.000 0.290 12 I C 0.885 176.943 176.117 -0.098 0.000 1.032 12 I CA -0.779 60.539 61.300 0.031 0.000 1.073 12 I CB 2.592 40.675 38.000 0.137 0.000 1.251 12 I HN 0.613 nan 8.210 nan 0.000 0.426 13 R N 2.407 122.755 120.500 -0.254 0.000 2.191 13 R HA 0.261 4.601 4.340 0.000 0.000 0.196 13 R C 0.116 176.304 176.300 -0.188 0.000 0.991 13 R CA 0.247 56.214 56.100 -0.222 0.000 1.075 13 R CB 0.879 30.992 30.300 -0.312 0.000 1.040 13 R HN 0.620 nan 8.270 nan 0.000 0.526 14 E N 0.393 120.423 120.200 -0.283 0.000 2.375 14 E HA 0.348 4.698 4.350 0.000 0.000 0.280 14 E C -1.572 174.763 176.600 -0.442 0.000 0.972 14 E CA -0.516 55.692 56.400 -0.320 0.000 0.782 14 E CB 1.859 31.394 29.700 -0.275 0.000 1.229 14 E HN -0.045 nan 8.360 nan 0.000 0.439 15 I N 3.124 123.400 120.570 -0.491 0.000 2.466 15 I HA 0.371 4.541 4.170 0.000 0.000 0.289 15 I C -0.850 174.935 176.117 -0.553 0.000 1.026 15 I CA -0.968 59.952 61.300 -0.634 0.000 1.078 15 I CB 1.833 39.372 38.000 -0.768 0.000 1.249 15 I HN 0.340 nan 8.210 nan 0.000 0.429 16 N N 7.677 126.029 118.700 -0.580 0.000 2.479 16 N HA 0.580 5.320 4.740 0.000 0.000 0.261 16 N C -1.135 174.118 175.510 -0.429 0.000 0.979 16 N CA -0.441 52.349 53.050 -0.433 0.000 0.930 16 N CB 2.269 40.538 38.487 -0.364 0.000 1.172 16 N HN 0.393 nan 8.380 nan 0.000 0.499 17 L N -0.508 120.536 121.223 -0.298 0.000 2.303 17 L HA 0.859 5.199 4.340 0.000 0.000 0.256 17 L C 0.092 176.906 176.870 -0.094 0.000 1.034 17 L CA -0.937 53.810 54.840 -0.155 0.000 0.832 17 L CB 1.596 43.657 42.059 0.002 0.000 1.403 17 L HN 0.364 nan 8.230 nan 0.000 0.419 18 S N -0.400 115.269 115.700 -0.052 0.000 2.570 18 S HA 0.925 5.395 4.470 0.000 0.000 0.286 18 S C -1.108 173.558 174.600 0.110 0.000 1.099 18 S CA -0.448 57.746 58.200 -0.010 0.000 0.913 18 S CB 1.623 64.762 63.200 -0.102 0.000 1.085 18 S HN 1.324 nan 8.310 nan 0.000 0.480 19 Y N -0.558 119.834 120.300 0.154 0.000 2.670 19 Y HA 0.717 5.267 4.550 0.000 0.000 0.334 19 Y C -1.425 174.750 175.900 0.458 0.000 1.185 19 Y CA -1.143 57.138 58.100 0.302 0.000 1.053 19 Y CB 1.057 39.644 38.460 0.212 0.000 1.298 19 Y HN 0.760 nan 8.280 nan 0.000 0.459 20 N N 1.389 120.357 118.700 0.447 0.000 2.346 20 N HA 0.239 4.979 4.740 0.000 0.000 0.289 20 N C -0.349 175.319 175.510 0.263 0.000 1.027 20 N CA -0.556 52.604 53.050 0.184 0.000 0.864 20 N CB 2.169 40.728 38.487 0.121 0.000 1.370 20 N HN 0.904 nan 8.380 nan 0.000 0.481 21 K N 1.421 121.943 120.400 0.203 0.000 2.442 21 K HA -0.103 4.217 4.320 0.000 0.000 0.199 21 K C 0.306 176.974 176.600 0.113 0.000 1.044 21 K CA 1.237 57.655 56.287 0.217 0.000 0.941 21 K CB 0.359 32.958 32.500 0.164 0.000 0.759 21 K HN 0.630 nan 8.250 nan 0.000 0.472 22 E N -1.038 119.207 120.200 0.075 0.000 2.539 22 E HA -0.010 4.340 4.350 0.000 0.000 0.215 22 E C 1.058 177.654 176.600 -0.008 0.000 0.965 22 E CA 0.447 56.864 56.400 0.027 0.000 1.019 22 E CB 0.943 30.653 29.700 0.017 0.000 1.059 22 E HN 0.324 nan 8.360 nan 0.000 0.496 23 T N -1.834 112.721 114.554 0.001 0.000 3.257 23 T HA 0.689 5.039 4.350 0.000 0.000 0.176 23 T C 0.626 175.219 174.700 -0.179 0.000 0.892 23 T CA 0.274 62.282 62.100 -0.152 0.000 1.147 23 T CB 0.493 69.259 68.868 -0.170 0.000 1.840 23 T HN 0.061 nan 8.240 nan 0.000 0.375 24 A N -0.105 122.670 122.820 -0.075 0.000 2.588 24 A HA 0.713 5.033 4.320 0.000 0.000 0.309 24 A C -1.591 176.183 177.584 0.315 0.000 1.173 24 A CA -0.993 51.067 52.037 0.038 0.000 0.631 24 A CB -0.079 18.821 19.000 -0.167 0.000 1.364 24 A HN 0.571 nan 8.150 nan 0.000 0.526 25 I N 0.852 121.575 120.570 0.256 0.000 2.519 25 I HA 0.441 4.611 4.170 0.000 0.000 0.287 25 I C 1.318 177.484 176.117 0.082 0.000 1.047 25 I CA 0.839 62.260 61.300 0.201 0.000 1.381 25 I CB 1.492 39.563 38.000 0.118 0.000 1.417 25 I HN 0.831 nan 8.210 nan 0.000 0.540 26 G N 4.305 112.898 108.800 -0.346 0.000 2.495 26 G HA2 0.108 4.068 3.960 0.000 0.000 0.219 26 G HA3 0.108 4.068 3.960 0.000 0.000 0.219 26 G C -0.077 174.524 174.900 -0.500 0.000 1.875 26 G CA -0.152 44.404 45.100 -0.906 0.000 0.757 26 G HN 0.528 nan 8.290 nan 0.000 0.682 27 D N -0.016 120.093 120.400 -0.485 0.000 2.339 27 D HA 0.462 5.102 4.640 0.000 0.000 0.245 27 D C -1.468 174.788 176.300 -0.073 0.000 1.115 27 D CA 0.330 54.188 54.000 -0.236 0.000 0.917 27 D CB 2.218 42.885 40.800 -0.221 0.000 1.192 27 D HN 0.029 nan 8.370 nan 0.000 0.428 28 F N 1.016 120.812 119.950 -0.257 0.000 2.630 28 F HA 0.189 4.716 4.527 -0.000 0.000 0.325 28 F C -1.157 174.467 175.800 -0.294 0.000 1.184 28 F CA -0.488 57.353 58.000 -0.265 0.000 1.011 28 F CB 1.574 40.432 39.000 -0.237 0.000 1.268 28 F HN 0.159 nan 8.300 nan 0.000 0.480 29 Q N 5.347 124.656 119.800 -0.818 0.000 2.315 29 Q HA 0.747 5.087 4.340 0.000 0.000 0.273 29 Q C -2.235 173.259 176.000 -0.844 0.000 1.053 29 Q CA -0.779 54.610 55.803 -0.690 0.000 0.817 29 Q CB 2.808 31.251 28.738 -0.493 0.000 1.326 29 Q HN 0.545 nan 8.270 nan 0.000 0.423 30 V N 2.857 122.345 119.914 -0.710 0.000 2.604 30 V HA 0.477 4.597 4.120 0.000 0.000 0.305 30 V C -0.576 175.065 176.094 -0.756 0.000 1.043 30 V CA -0.790 61.015 62.300 -0.826 0.000 0.888 30 V CB 1.999 33.213 31.823 -1.015 0.000 0.995 30 V HN 0.632 nan 8.190 nan 0.000 0.429 31 V N 5.240 124.764 119.914 -0.650 0.000 2.333 31 V HA 0.419 4.539 4.120 0.000 0.000 0.274 31 V C -0.566 175.222 176.094 -0.510 0.000 1.028 31 V CA -0.472 61.546 62.300 -0.470 0.000 0.851 31 V CB 0.435 32.056 31.823 -0.338 0.000 1.000 31 V HN 0.724 nan 8.190 nan 0.000 0.456 32 Y N 2.132 122.237 120.300 -0.326 0.000 2.418 32 Y HA 0.485 5.035 4.550 0.000 0.000 0.327 32 Y C 0.463 176.182 175.900 -0.303 0.000 1.309 32 Y CA -0.691 57.195 58.100 -0.356 0.000 1.423 32 Y CB 0.787 38.818 38.460 -0.716 0.000 1.423 32 Y HN 0.599 nan 8.280 nan 0.000 0.532 33 D N 0.407 120.756 120.400 -0.085 0.000 2.192 33 D HA 0.395 5.035 4.640 0.000 0.000 0.246 33 D C -1.800 174.545 176.300 0.075 0.000 1.042 33 D CA -0.469 53.420 54.000 -0.184 0.000 0.847 33 D CB 1.212 41.678 40.800 -0.556 0.000 1.186 33 D HN 0.331 nan 8.370 nan 0.000 0.461 34 L N 3.924 125.215 121.223 0.113 0.000 2.417 34 L HA 0.459 4.799 4.340 0.000 0.000 0.259 34 L C -0.694 176.240 176.870 0.107 0.000 1.023 34 L CA -0.259 54.677 54.840 0.161 0.000 0.901 34 L CB -0.184 41.992 42.059 0.195 0.000 1.227 34 L HN 0.697 nan 8.230 nan 0.000 0.454 35 N N 3.813 122.573 118.700 0.100 0.000 2.727 35 N HA -0.193 4.547 4.740 0.000 0.000 0.249 35 N C 0.951 176.525 175.510 0.107 0.000 1.048 35 N CA 0.871 53.976 53.050 0.091 0.000 0.714 35 N CB -1.053 37.468 38.487 0.058 0.000 0.959 35 N HN 1.164 nan 8.380 nan 0.000 0.544 36 G N -1.654 107.231 108.800 0.143 0.000 2.195 36 G HA2 -0.289 3.671 3.960 0.000 0.000 0.246 36 G HA3 -0.289 3.671 3.960 0.000 0.000 0.246 36 G C -0.005 174.960 174.900 0.110 0.000 0.984 36 G CA 0.303 45.499 45.100 0.161 0.000 0.633 36 G HN 0.830 nan 8.290 nan 0.000 0.525 37 S N 1.308 117.056 115.700 0.080 0.000 2.454 37 S HA 0.723 5.193 4.470 0.000 0.000 0.306 37 S C -2.714 171.910 174.600 0.040 0.000 1.100 37 S CA -1.339 56.897 58.200 0.061 0.000 1.087 37 S CB 1.977 65.224 63.200 0.078 0.000 1.019 37 S HN 0.053 nan 8.310 nan 0.000 0.480 38 P HA 0.138 nan 4.420 nan 0.000 0.265 38 P C -1.639 175.672 177.300 0.018 0.000 1.193 38 P CA 0.180 63.251 63.100 -0.048 0.000 0.765 38 P CB 0.032 31.684 31.700 -0.080 0.000 0.823 39 Y N 3.365 123.596 120.300 -0.114 0.000 2.327 39 Y HA 0.360 4.910 4.550 0.000 0.000 0.325 39 Y C -0.874 174.939 175.900 -0.145 0.000 0.999 39 Y CA -0.976 57.071 58.100 -0.088 0.000 1.195 39 Y CB 1.214 39.652 38.460 -0.037 0.000 1.132 39 Y HN 0.018 nan 8.280 nan 0.000 0.455 40 V N 6.815 126.413 119.914 -0.526 0.000 2.415 40 V HA 0.320 4.440 4.120 0.000 0.000 0.267 40 V C 0.969 176.871 176.094 -0.320 0.000 1.042 40 V CA 0.185 62.255 62.300 -0.383 0.000 1.000 40 V CB 0.268 31.887 31.823 -0.340 0.000 1.015 40 V HN 0.968 nan 8.190 nan 0.000 0.478 41 G N 3.739 112.463 108.800 -0.128 0.000 2.569 41 G HA2 0.286 4.246 3.960 0.000 0.000 0.249 41 G HA3 0.286 4.246 3.960 0.000 0.000 0.249 41 G C -0.115 174.705 174.900 -0.132 0.000 1.216 41 G CA -0.339 44.791 45.100 0.050 0.000 0.845 41 G HN 0.750 nan 8.290 nan 0.000 0.568 42 Q N 0.032 119.773 119.800 -0.098 0.000 2.361 42 Q HA -0.037 4.303 4.340 0.000 0.000 0.276 42 Q C -0.065 175.546 176.000 -0.649 0.000 1.022 42 Q CA -0.366 55.273 55.803 -0.274 0.000 0.898 42 Q CB 0.368 29.027 28.738 -0.131 0.000 1.246 42 Q HN 0.511 nan 8.270 nan 0.000 0.410 43 N N 2.547 120.952 118.700 -0.492 0.000 2.411 43 N HA 0.031 4.771 4.740 0.000 0.000 0.259 43 N C -1.454 173.737 175.510 -0.533 0.000 1.103 43 N CA -0.032 52.720 53.050 -0.498 0.000 0.954 43 N CB 0.465 38.776 38.487 -0.293 0.000 1.085 43 N HN 0.462 nan 8.380 nan 0.000 0.485 44 H N 3.096 122.008 119.070 -0.263 0.000 2.741 44 H HA 0.236 4.792 4.556 0.000 0.000 0.282 44 H C 0.015 175.220 175.328 -0.205 0.000 1.122 44 H CA -0.594 55.285 56.048 -0.282 0.000 1.293 44 H CB 0.032 29.413 29.762 -0.636 0.000 1.415 44 H HN 0.309 nan 8.280 nan 0.000 0.472 45 V N 0.911 120.792 119.914 -0.056 0.000 2.713 45 V HA 0.449 4.569 4.120 0.000 0.000 0.307 45 V C 0.853 176.897 176.094 -0.083 0.000 1.052 45 V CA -0.997 61.258 62.300 -0.075 0.000 0.967 45 V CB 1.881 33.679 31.823 -0.041 0.000 1.019 45 V HN 0.628 nan 8.190 nan 0.000 0.459 46 S N 2.053 117.665 115.700 -0.146 0.000 2.584 46 S HA 0.325 4.795 4.470 0.000 0.000 0.270 46 S C 0.576 175.181 174.600 0.007 0.000 1.346 46 S CA -0.270 57.813 58.200 -0.195 0.000 1.018 46 S CB 0.219 63.309 63.200 -0.184 0.000 0.899 46 S HN 0.590 nan 8.310 nan 0.000 0.542 47 F N 2.170 122.080 119.950 -0.065 0.000 2.604 47 F HA 0.238 4.765 4.527 0.000 0.000 0.298 47 F C 0.994 176.686 175.800 -0.181 0.000 1.131 47 F CA -0.228 57.727 58.000 -0.075 0.000 1.457 47 F CB -1.001 38.009 39.000 0.016 0.000 1.095 47 F HN 0.519 nan 8.300 nan 0.000 0.574 48 I N -3.021 117.501 120.570 -0.080 0.000 3.264 48 I HA 0.714 4.884 4.170 0.000 0.000 0.309 48 I C 0.221 176.344 176.117 0.010 0.000 1.099 48 I CA -0.846 60.345 61.300 -0.182 0.000 0.989 48 I CB 1.910 39.593 38.000 -0.530 0.000 1.250 48 I HN -0.130 nan 8.210 nan 0.000 0.478 49 T N -2.384 112.111 114.554 -0.098 0.000 2.804 49 T HA 0.721 5.071 4.350 0.000 0.000 0.272 49 T C 0.656 175.175 174.700 -0.302 0.000 0.986 49 T CA -0.338 61.727 62.100 -0.059 0.000 0.999 49 T CB 0.994 69.834 68.868 -0.046 0.000 1.307 49 T HN 1.845 nan 8.240 nan 0.000 0.586 50 G N -0.260 108.406 108.800 -0.222 0.000 2.134 50 G HA2 -0.113 3.847 3.960 0.000 0.000 0.209 50 G HA3 -0.113 3.847 3.960 0.000 0.000 0.209 50 G C -0.264 174.414 174.900 -0.370 0.000 0.993 50 G CA -0.381 44.542 45.100 -0.296 0.000 0.669 50 G HN 0.633 nan 8.290 nan 0.000 0.519 51 F N 0.917 120.823 119.950 -0.073 0.000 2.378 51 F HA 0.655 5.182 4.527 0.000 0.000 0.325 51 F C 1.041 176.728 175.800 -0.189 0.000 1.097 51 F CA -0.312 57.618 58.000 -0.116 0.000 1.079 51 F CB 1.503 40.462 39.000 -0.068 0.000 1.240 51 F HN -0.082 nan 8.300 nan 0.000 0.519 52 T N 4.380 118.847 114.554 -0.144 0.000 2.749 52 T HA 0.303 4.653 4.350 0.000 0.000 0.287 52 T C -2.557 172.037 174.700 -0.176 0.000 0.970 52 T CA -1.314 60.630 62.100 -0.261 0.000 0.980 52 T CB 0.973 69.517 68.868 -0.540 0.000 0.924 52 T HN 0.223 nan 8.240 nan 0.000 0.456 53 P HA 0.435 nan 4.420 nan 0.000 0.278 53 P C -1.090 176.192 177.300 -0.030 0.000 1.238 53 P CA -0.437 62.633 63.100 -0.050 0.000 0.794 53 P CB 1.123 32.788 31.700 -0.059 0.000 0.955 54 V N 3.027 122.894 119.914 -0.077 0.000 2.709 54 V HA 0.430 4.550 4.120 0.000 0.000 0.308 54 V C 0.025 176.003 176.094 -0.194 0.000 1.062 54 V CA -0.624 61.595 62.300 -0.134 0.000 0.901 54 V CB 2.242 33.855 31.823 -0.351 0.000 1.003 54 V HN 0.538 nan 8.190 nan 0.000 0.425 55 K N 3.841 124.149 120.400 -0.153 0.000 2.450 55 K HA 0.663 4.983 4.320 0.000 0.000 0.257 55 K C -1.698 174.793 176.600 -0.181 0.000 0.953 55 K CA -0.649 55.528 56.287 -0.184 0.000 0.844 55 K CB 1.315 33.733 32.500 -0.137 0.000 1.103 55 K HN 0.553 nan 8.250 nan 0.000 0.429 56 I N 3.304 123.700 120.570 -0.290 0.000 2.337 56 I HA 0.148 4.318 4.170 0.000 0.000 0.285 56 I C -0.534 175.373 176.117 -0.351 0.000 1.041 56 I CA -0.001 61.069 61.300 -0.383 0.000 1.199 56 I CB 1.602 39.239 38.000 -0.604 0.000 1.370 56 I HN 0.420 nan 8.210 nan 0.000 0.470 57 S N 7.014 122.580 115.700 -0.222 0.000 2.420 57 S HA 0.563 5.033 4.470 0.000 0.000 0.313 57 S C 0.045 174.587 174.600 -0.097 0.000 1.079 57 S CA -0.637 57.475 58.200 -0.147 0.000 1.104 57 S CB 0.306 63.460 63.200 -0.076 0.000 0.969 57 S HN 0.340 nan 8.310 nan 0.000 0.471 58 L N 2.236 123.405 121.223 -0.090 0.000 2.399 58 L HA 0.352 4.692 4.340 0.000 0.000 0.266 58 L C 0.636 177.562 176.870 0.095 0.000 1.114 58 L CA -0.699 54.148 54.840 0.012 0.000 0.804 58 L CB 0.459 42.542 42.059 0.039 0.000 1.146 58 L HN 0.456 nan 8.230 nan 0.000 0.451 59 D N 1.760 122.232 120.400 0.120 0.000 2.713 59 D HA 0.060 4.700 4.640 0.000 0.000 0.229 59 D C -0.273 176.118 176.300 0.151 0.000 1.136 59 D CA -0.323 53.748 54.000 0.119 0.000 1.010 59 D CB -0.392 40.461 40.800 0.088 0.000 1.084 59 D HN 0.187 nan 8.370 nan 0.000 0.495 60 F N 2.446 122.426 119.950 0.050 0.000 2.572 60 F HA 0.226 4.753 4.527 0.000 0.000 0.370 60 F C -1.106 174.731 175.800 0.062 0.000 1.103 60 F CA -1.410 56.631 58.000 0.068 0.000 1.286 60 F CB 0.979 40.008 39.000 0.049 0.000 1.105 60 F HN 0.208 nan 8.300 nan 0.000 0.583 61 P HA 0.025 nan 4.420 nan 0.000 0.267 61 P C 0.906 178.044 177.300 -0.269 0.000 1.289 61 P CA 0.675 63.149 63.100 -1.042 0.000 0.866 61 P CB 0.150 31.102 31.700 -1.247 0.000 1.309 62 S N -0.514 115.129 115.700 -0.095 0.000 2.423 62 S HA -0.098 4.372 4.470 0.000 0.000 0.231 62 S C 0.923 175.609 174.600 0.144 0.000 1.014 62 S CA 0.331 58.556 58.200 0.042 0.000 0.965 62 S CB -0.569 62.645 63.200 0.024 0.000 0.785 62 S HN 0.327 nan 8.310 nan 0.000 0.495 63 E N 0.322 120.603 120.200 0.134 0.000 2.166 63 E HA 0.505 4.855 4.350 0.000 0.000 0.275 63 E C -1.363 175.380 176.600 0.239 0.000 0.941 63 E CA -1.092 55.375 56.400 0.113 0.000 0.784 63 E CB 0.905 30.667 29.700 0.104 0.000 1.115 63 E HN 0.562 nan 8.360 nan 0.000 0.399 64 Y N 1.458 121.837 120.300 0.131 0.000 2.571 64 Y HA 0.472 5.022 4.550 -0.000 0.000 0.341 64 Y C -0.820 175.188 175.900 0.181 0.000 1.076 64 Y CA -1.420 56.777 58.100 0.161 0.000 1.029 64 Y CB 0.440 38.987 38.460 0.145 0.000 1.308 64 Y HN 0.307 nan 8.280 nan 0.000 0.461 65 I N 3.594 124.367 120.570 0.338 0.000 2.598 65 I HA 0.044 4.214 4.170 0.000 0.000 0.284 65 I C 0.695 176.997 176.117 0.308 0.000 1.140 65 I CA 0.629 62.116 61.300 0.311 0.000 1.420 65 I CB 0.775 39.016 38.000 0.402 0.000 1.387 65 I HN 0.850 nan 8.210 nan 0.000 0.553 66 M N 4.208 123.930 119.600 0.203 0.000 2.491 66 M HA 0.217 4.697 4.480 0.000 0.000 0.259 66 M C 0.337 176.738 176.300 0.168 0.000 1.163 66 M CA 0.491 55.900 55.300 0.182 0.000 1.109 66 M CB 0.603 33.254 32.600 0.084 0.000 1.353 66 M HN 0.585 nan 8.290 nan 0.000 0.500 67 E N 0.402 120.708 120.200 0.178 0.000 2.354 67 E HA 0.432 4.782 4.350 0.000 0.000 0.283 67 E C -1.828 174.863 176.600 0.151 0.000 0.938 67 E CA -0.471 56.016 56.400 0.144 0.000 0.777 67 E CB 2.733 32.481 29.700 0.080 0.000 1.222 67 E HN -0.134 nan 8.360 nan 0.000 0.423 68 V N 3.034 123.029 119.914 0.135 0.000 2.540 68 V HA 0.635 4.755 4.120 0.000 0.000 0.302 68 V C -0.396 175.689 176.094 -0.015 0.000 1.035 68 V CA -0.359 61.977 62.300 0.060 0.000 0.873 68 V CB 1.545 33.520 31.823 0.254 0.000 0.992 68 V HN 0.764 nan 8.190 nan 0.000 0.428 69 S N 2.655 118.220 115.700 -0.225 0.000 2.651 69 S HA 1.041 5.511 4.470 0.000 0.000 0.279 69 S C -0.307 173.853 174.600 -0.733 0.000 1.148 69 S CA -0.137 57.766 58.200 -0.496 0.000 0.837 69 S CB 2.415 65.409 63.200 -0.344 0.000 1.138 69 S HN 1.557 nan 8.310 nan 0.000 0.478 70 G N -0.479 107.589 108.800 -1.220 0.000 2.325 70 G HA2 0.509 4.469 3.960 0.000 0.000 0.295 70 G HA3 0.509 4.469 3.960 0.000 0.000 0.295 70 G C -2.629 171.897 174.900 -0.623 0.000 1.274 70 G CA -0.655 44.020 45.100 -0.707 0.000 0.857 70 G HN 0.664 nan 8.290 nan 0.000 0.499 71 Y N -0.139 120.136 120.300 -0.042 0.000 2.524 71 Y HA 0.685 5.235 4.550 0.000 0.000 0.347 71 Y C 0.407 176.477 175.900 0.283 0.000 1.005 71 Y CA -0.310 57.865 58.100 0.125 0.000 1.025 71 Y CB 2.766 41.248 38.460 0.036 0.000 1.275 71 Y HN 0.750 nan 8.280 nan 0.000 0.460 72 T N -0.521 114.278 114.554 0.408 0.000 2.829 72 T HA 0.948 5.298 4.350 0.000 0.000 0.280 72 T C -0.165 174.661 174.700 0.211 0.000 0.999 72 T CA -0.592 61.678 62.100 0.284 0.000 0.983 72 T CB 1.791 70.787 68.868 0.213 0.000 0.968 72 T HN 1.022 nan 8.240 nan 0.000 0.446 73 G N 1.235 110.126 108.800 0.152 0.000 2.600 73 G HA2 0.476 4.436 3.960 0.000 0.000 0.293 73 G HA3 0.476 4.436 3.960 0.000 0.000 0.293 73 G C -1.670 173.272 174.900 0.070 0.000 1.408 73 G CA -1.131 44.031 45.100 0.103 0.000 0.782 73 G HN 0.886 nan 8.290 nan 0.000 0.482 74 N N -0.918 117.809 118.700 0.045 0.000 2.472 74 N HA 0.518 5.258 4.740 0.000 0.000 0.277 74 N C -0.763 174.741 175.510 -0.011 0.000 1.081 74 N CA -0.085 52.986 53.050 0.034 0.000 0.973 74 N CB 1.499 40.001 38.487 0.024 0.000 1.105 74 N HN 0.301 nan 8.380 nan 0.000 0.470 75 V N 2.641 122.546 119.914 -0.014 0.000 2.488 75 V HA 0.293 4.413 4.120 0.000 0.000 0.293 75 V C 0.069 176.200 176.094 0.062 0.000 1.027 75 V CA -0.743 61.481 62.300 -0.128 0.000 0.862 75 V CB 1.142 32.649 31.823 -0.526 0.000 1.008 75 V HN 0.934 nan 8.190 nan 0.000 0.428 76 S N 3.584 119.338 115.700 0.090 0.000 3.587 76 S HA -0.212 4.258 4.470 0.000 0.000 0.337 76 S C 1.434 176.085 174.600 0.086 0.000 1.119 76 S CA 1.632 59.948 58.200 0.193 0.000 0.976 76 S CB -1.252 62.215 63.200 0.445 0.000 0.922 76 S HN 2.307 nan 8.310 nan 0.000 0.503 77 G N -1.458 107.332 108.800 -0.017 0.000 2.176 77 G HA2 -0.318 3.642 3.960 0.000 0.000 0.253 77 G HA3 -0.318 3.642 3.960 0.000 0.000 0.253 77 G C -0.251 174.478 174.900 -0.286 0.000 0.979 77 G CA 0.326 45.316 45.100 -0.185 0.000 0.641 77 G HN 0.696 nan 8.290 nan 0.000 0.530 78 Y N -0.216 120.149 120.300 0.108 0.000 2.377 78 Y HA 0.580 5.130 4.550 0.000 0.000 0.339 78 Y C 0.588 176.552 175.900 0.107 0.000 1.011 78 Y CA -1.035 57.145 58.100 0.132 0.000 1.093 78 Y CB 2.113 40.711 38.460 0.230 0.000 1.201 78 Y HN 0.047 nan 8.280 nan 0.000 0.455 79 V N 5.524 125.588 119.914 0.250 0.000 2.408 79 V HA 0.448 4.568 4.120 0.000 0.000 0.267 79 V C 0.007 176.232 176.094 0.217 0.000 1.047 79 V CA -0.366 62.042 62.300 0.180 0.000 0.937 79 V CB 0.212 32.117 31.823 0.136 0.000 0.999 79 V HN 0.635 nan 8.190 nan 0.000 0.472 80 V N 3.278 123.304 119.914 0.186 0.000 3.167 80 V HA 0.659 4.779 4.120 0.000 0.000 0.310 80 V C -0.421 175.781 176.094 0.180 0.000 1.207 80 V CA -0.998 61.422 62.300 0.199 0.000 1.059 80 V CB 2.139 34.102 31.823 0.234 0.000 1.079 80 V HN 0.299 nan 8.190 nan 0.000 0.446 81 V N 2.296 122.327 119.914 0.195 0.000 2.405 81 V HA 0.369 4.489 4.120 0.000 0.000 0.264 81 V C 1.380 177.582 176.094 0.180 0.000 1.048 81 V CA 0.002 62.439 62.300 0.228 0.000 0.966 81 V CB 0.173 32.125 31.823 0.215 0.000 1.015 81 V HN 0.897 nan 8.190 nan 0.000 0.477 82 R N 2.315 122.924 120.500 0.181 0.000 2.210 82 R HA 0.182 4.522 4.340 0.000 0.000 0.203 82 R C 0.730 177.106 176.300 0.127 0.000 1.010 82 R CA 0.376 56.543 56.100 0.112 0.000 1.008 82 R CB 0.473 30.813 30.300 0.065 0.000 0.923 82 R HN 0.592 nan 8.270 nan 0.000 0.469 83 S N -0.148 115.655 115.700 0.171 0.000 2.550 83 S HA 0.590 5.060 4.470 0.000 0.000 0.270 83 S C -1.670 172.997 174.600 0.111 0.000 1.145 83 S CA -0.741 57.534 58.200 0.124 0.000 0.852 83 S CB 1.292 64.543 63.200 0.085 0.000 1.119 83 S HN 0.047 nan 8.310 nan 0.000 0.465 84 L N 2.178 123.437 121.223 0.060 0.000 2.445 84 L HA 0.668 5.008 4.340 0.000 0.000 0.262 84 L C -0.957 175.862 176.870 -0.084 0.000 0.974 84 L CA -0.569 54.243 54.840 -0.047 0.000 0.822 84 L CB 2.777 44.825 42.059 -0.019 0.000 1.339 84 L HN 0.665 nan 8.230 nan 0.000 0.409 85 T N 1.673 116.060 114.554 -0.278 0.000 2.921 85 T HA 0.594 4.944 4.350 0.000 0.000 0.297 85 T C -1.130 173.397 174.700 -0.288 0.000 1.013 85 T CA -0.387 61.604 62.100 -0.181 0.000 0.990 85 T CB 1.093 69.870 68.868 -0.151 0.000 1.023 85 T HN 0.117 nan 8.240 nan 0.000 0.447 86 F N 2.444 122.514 119.950 0.200 0.000 2.449 86 F HA 0.537 5.064 4.527 0.000 0.000 0.342 86 F C 0.423 176.381 175.800 0.264 0.000 1.127 86 F CA -0.944 57.206 58.000 0.249 0.000 0.975 86 F CB 1.621 40.784 39.000 0.273 0.000 1.146 86 F HN 0.219 nan 8.300 nan 0.000 0.444 87 K N 2.997 123.589 120.400 0.320 0.000 2.307 87 K HA 0.516 4.836 4.320 0.000 0.000 0.263 87 K C -0.197 176.531 176.600 0.213 0.000 0.973 87 K CA -0.381 56.034 56.287 0.215 0.000 0.846 87 K CB 1.178 33.736 32.500 0.097 0.000 1.100 87 K HN 0.798 nan 8.250 nan 0.000 0.438 88 T N -0.239 114.433 114.554 0.197 0.000 2.889 88 T HA 0.180 4.530 4.350 0.000 0.000 0.278 88 T C 1.098 175.769 174.700 -0.049 0.000 0.995 88 T CA -0.699 61.456 62.100 0.091 0.000 0.966 88 T CB 0.707 69.678 68.868 0.172 0.000 1.237 88 T HN 0.660 nan 8.240 nan 0.000 0.591 89 N N -0.154 118.413 118.700 -0.221 0.000 2.521 89 N HA 0.004 4.744 4.740 0.000 0.000 0.188 89 N C 0.908 176.353 175.510 -0.107 0.000 1.146 89 N CA 0.300 53.217 53.050 -0.223 0.000 0.893 89 N CB -0.051 38.176 38.487 -0.433 0.000 0.975 89 N HN 0.646 nan 8.380 nan 0.000 0.451 90 K N -0.523 119.843 120.400 -0.057 0.000 2.403 90 K HA 0.248 4.568 4.320 0.000 0.000 0.199 90 K C 0.157 176.730 176.600 -0.044 0.000 1.199 90 K CA 0.415 56.686 56.287 -0.027 0.000 0.924 90 K CB 0.937 33.443 32.500 0.010 0.000 1.137 90 K HN 0.023 nan 8.250 nan 0.000 0.510 91 K N 0.071 120.437 120.400 -0.058 0.000 2.499 91 K HA 0.335 4.655 4.320 0.000 0.000 0.277 91 K C -1.287 175.170 176.600 -0.237 0.000 1.025 91 K CA -0.689 55.472 56.287 -0.211 0.000 0.900 91 K CB 2.244 34.487 32.500 -0.428 0.000 1.494 91 K HN -0.249 nan 8.250 nan 0.000 0.442 92 T N 1.446 115.802 114.554 -0.331 0.000 2.792 92 T HA 0.449 4.799 4.350 0.000 0.000 0.280 92 T C -1.443 173.064 174.700 -0.321 0.000 0.990 92 T CA -0.520 61.467 62.100 -0.189 0.000 0.960 92 T CB 0.190 68.990 68.868 -0.113 0.000 0.939 92 T HN 0.270 nan 8.240 nan 0.000 0.439 93 Y N 1.903 122.260 120.300 0.094 0.000 2.334 93 Y HA 0.625 5.175 4.550 0.000 0.000 0.336 93 Y C 0.972 176.810 175.900 -0.104 0.000 0.960 93 Y CA -0.168 58.011 58.100 0.130 0.000 1.164 93 Y CB 1.460 40.122 38.460 0.336 0.000 1.155 93 Y HN 1.087 nan 8.280 nan 0.000 0.478 94 G N 3.478 111.965 108.800 -0.522 0.000 2.409 94 G HA2 -0.080 3.880 3.960 0.000 0.000 0.421 94 G HA3 -0.080 3.880 3.960 0.000 0.000 0.421 94 G C -3.000 171.594 174.900 -0.510 0.000 1.259 94 G CA -1.374 43.054 45.100 -1.119 0.000 1.011 94 G HN 0.490 nan 8.290 nan 0.000 0.497 95 P HA 0.458 nan 4.420 nan 0.000 0.271 95 P C -1.438 175.524 177.300 -0.563 0.000 1.218 95 P CA 0.202 63.063 63.100 -0.398 0.000 0.780 95 P CB 0.372 31.955 31.700 -0.194 0.000 0.901 96 Y N 0.911 121.085 120.300 -0.211 0.000 2.328 96 Y HA 0.562 5.112 4.550 0.000 0.000 0.336 96 Y C 1.307 176.981 175.900 -0.377 0.000 0.960 96 Y CA 0.572 58.352 58.100 -0.535 0.000 1.134 96 Y CB 1.643 39.811 38.460 -0.487 0.000 1.166 96 Y HN 0.925 nan 8.280 nan 0.000 0.464 97 G N 0.743 109.406 108.800 -0.229 0.000 2.384 97 G HA2 -0.027 3.933 3.960 0.000 0.000 0.200 97 G HA3 -0.027 3.933 3.960 0.000 0.000 0.200 97 G C -1.877 173.049 174.900 0.043 0.000 1.205 97 G CA -0.720 44.441 45.100 0.100 0.000 1.116 97 G HN 0.535 nan 8.290 nan 0.000 0.547 98 V N 1.331 121.256 119.914 0.017 0.000 2.409 98 V HA 0.571 4.691 4.120 0.000 0.000 0.291 98 V C 0.912 176.897 176.094 -0.182 0.000 1.020 98 V CA 0.319 62.581 62.300 -0.063 0.000 0.848 98 V CB 1.348 33.143 31.823 -0.046 0.000 0.990 98 V HN 1.476 nan 8.190 nan 0.000 0.430 99 T N 0.346 114.700 114.554 -0.333 0.000 4.058 99 T HA 0.300 4.650 4.350 0.000 0.000 0.252 99 T C 0.178 174.261 174.700 -1.028 0.000 1.264 99 T CA -0.173 61.423 62.100 -0.840 0.000 1.094 99 T CB 0.008 68.471 68.868 -0.674 0.000 1.316 99 T HN 0.531 nan 8.240 nan 0.000 0.872 100 S N 0.582 115.918 115.700 -0.608 0.000 2.526 100 S HA 0.838 5.308 4.470 0.000 0.000 0.293 100 S C 0.394 174.978 174.600 -0.027 0.000 1.092 100 S CA 0.478 58.503 58.200 -0.292 0.000 0.980 100 S CB 1.099 64.211 63.200 -0.146 0.000 1.048 100 S HN 1.382 nan 8.310 nan 0.000 0.483 101 G N 2.462 111.336 108.800 0.122 0.000 2.358 101 G HA2 -0.023 3.937 3.960 0.000 0.000 0.198 101 G HA3 -0.023 3.937 3.960 0.000 0.000 0.198 101 G C -0.788 174.296 174.900 0.306 0.000 1.220 101 G CA -0.196 45.029 45.100 0.209 0.000 1.187 101 G HN 0.991 nan 8.290 nan 0.000 0.544 102 T N 4.453 119.160 114.554 0.254 0.000 2.749 102 T HA 0.661 5.011 4.350 0.000 0.000 0.287 102 T C -2.282 172.425 174.700 0.011 0.000 0.970 102 T CA -0.542 61.641 62.100 0.139 0.000 0.980 102 T CB 2.160 71.089 68.868 0.102 0.000 0.924 102 T HN 0.568 nan 8.240 nan 0.000 0.456 103 P HA 0.517 nan 4.420 nan 0.000 0.276 103 P C -1.092 176.080 177.300 -0.214 0.000 1.244 103 P CA -0.561 62.114 63.100 -0.710 0.000 0.801 103 P CB 0.715 31.887 31.700 -0.880 0.000 1.006 104 F N -0.967 118.816 119.950 -0.278 0.000 2.631 104 F HA 0.674 5.201 4.527 -0.000 0.000 0.308 104 F C -1.473 174.261 175.800 -0.110 0.000 1.097 104 F CA -0.986 56.931 58.000 -0.138 0.000 0.952 104 F CB 1.818 40.773 39.000 -0.075 0.000 1.307 104 F HN 0.383 nan 8.300 nan 0.000 0.450 105 N N 2.254 120.990 118.700 0.060 0.000 2.446 105 N HA 0.497 5.237 4.740 0.000 0.000 0.272 105 N C -2.593 172.983 175.510 0.109 0.000 1.127 105 N CA -0.584 52.457 53.050 -0.014 0.000 0.896 105 N CB 2.302 40.724 38.487 -0.110 0.000 1.658 105 N HN 1.016 nan 8.380 nan 0.000 0.483 106 L N 1.544 122.843 121.223 0.127 0.000 2.401 106 L HA 0.603 4.943 4.340 0.000 0.000 0.263 106 L C -2.905 174.027 176.870 0.104 0.000 1.004 106 L CA -1.227 53.686 54.840 0.121 0.000 0.881 106 L CB 1.529 43.682 42.059 0.156 0.000 1.219 106 L HN 0.431 nan 8.230 nan 0.000 0.441 107 P HA 0.417 nan 4.420 nan 0.000 0.288 107 P C -1.147 176.204 177.300 0.086 0.000 1.267 107 P CA -0.344 62.802 63.100 0.076 0.000 0.815 107 P CB 1.251 32.981 31.700 0.050 0.000 0.989 108 I N 2.802 123.436 120.570 0.107 0.000 2.382 108 I HA 0.236 4.406 4.170 0.000 0.000 0.286 108 I C 1.218 177.400 176.117 0.108 0.000 1.002 108 I CA -0.345 61.021 61.300 0.110 0.000 1.135 108 I CB 1.287 39.373 38.000 0.143 0.000 1.288 108 I HN 0.443 nan 8.210 nan 0.000 0.448 109 E N 3.838 124.086 120.200 0.081 0.000 2.122 109 E HA 0.037 4.387 4.350 0.000 0.000 0.190 109 E C 0.547 177.195 176.600 0.079 0.000 0.977 109 E CA 0.592 57.037 56.400 0.075 0.000 0.820 109 E CB 0.567 30.298 29.700 0.052 0.000 0.770 109 E HN 0.559 nan 8.360 nan 0.000 0.462 110 N N -0.637 118.103 118.700 0.066 0.000 2.478 110 N HA 0.360 5.100 4.740 0.000 0.000 0.291 110 N C -0.883 174.654 175.510 0.045 0.000 1.090 110 N CA 0.140 53.220 53.050 0.051 0.000 0.911 110 N CB 1.845 40.352 38.487 0.033 0.000 1.546 110 N HN 0.195 nan 8.380 nan 0.000 0.500 111 G N 1.507 110.326 108.800 0.032 0.000 2.354 111 G HA2 0.108 4.068 3.960 0.000 0.000 0.582 111 G HA3 0.108 4.068 3.960 0.000 0.000 0.582 111 G C -2.088 172.840 174.900 0.045 0.000 1.316 111 G CA -0.914 44.204 45.100 0.030 0.000 0.995 111 G HN 0.480 nan 8.290 nan 0.000 0.573 112 L N -0.539 120.720 121.223 0.060 0.000 2.424 112 L HA 0.621 4.961 4.340 0.000 0.000 0.258 112 L C 0.003 176.948 176.870 0.125 0.000 0.995 112 L CA -1.023 53.877 54.840 0.100 0.000 0.821 112 L CB 2.394 44.495 42.059 0.071 0.000 1.383 112 L HN 0.571 nan 8.230 nan 0.000 0.410 113 I N 2.339 123.008 120.570 0.166 0.000 2.416 113 I HA 0.111 4.281 4.170 0.000 0.000 0.288 113 I C 0.777 176.988 176.117 0.156 0.000 1.051 113 I CA -0.193 61.187 61.300 0.132 0.000 1.375 113 I CB 1.273 39.362 38.000 0.147 0.000 1.407 113 I HN 0.449 nan 8.210 nan 0.000 0.516 114 V N 2.342 122.338 119.914 0.137 0.000 3.252 114 V HA 0.697 4.817 4.120 0.000 0.000 0.320 114 V C 0.322 176.511 176.094 0.158 0.000 1.459 114 V CA -0.034 62.372 62.300 0.177 0.000 1.095 114 V CB -0.031 31.860 31.823 0.113 0.000 0.997 114 V HN 0.860 nan 8.190 nan 0.000 0.469 115 G N -0.311 108.574 108.800 0.142 0.000 2.387 115 G HA2 0.589 4.549 3.960 0.000 0.000 0.294 115 G HA3 0.589 4.549 3.960 0.000 0.000 0.294 115 G C -1.938 173.108 174.900 0.243 0.000 1.509 115 G CA -0.573 44.632 45.100 0.175 0.000 0.806 115 G HN 0.078 nan 8.290 nan 0.000 0.546 116 F N 0.258 120.618 119.950 0.684 0.000 2.599 116 F HA 0.788 5.315 4.527 0.000 0.000 0.311 116 F C 0.306 176.478 175.800 0.620 0.000 1.076 116 F CA -0.652 57.780 58.000 0.720 0.000 0.937 116 F CB 3.077 42.605 39.000 0.881 0.000 1.282 116 F HN 0.709 nan 8.300 nan 0.000 0.460 117 K N 0.726 121.442 120.400 0.526 0.000 2.556 117 K HA 0.965 5.285 4.320 0.000 0.000 0.274 117 K C -0.861 175.442 176.600 -0.495 0.000 0.966 117 K CA -1.026 55.207 56.287 -0.090 0.000 0.865 117 K CB 2.632 35.178 32.500 0.077 0.000 1.444 117 K HN 0.886 nan 8.250 nan 0.000 0.433 118 G N -0.048 108.030 108.800 -1.203 0.000 2.452 118 G HA2 0.355 4.315 3.960 0.000 0.000 0.224 118 G HA3 0.355 4.315 3.960 0.000 0.000 0.224 118 G C -1.678 172.635 174.900 -0.978 0.000 1.208 118 G CA -0.137 44.476 45.100 -0.812 0.000 0.946 118 G HN 0.754 nan 8.290 nan 0.000 0.481 119 S N -0.913 114.302 115.700 -0.809 0.000 2.543 119 S HA 0.732 5.202 4.470 0.000 0.000 0.271 119 S C -1.516 172.947 174.600 -0.228 0.000 1.148 119 S CA -0.627 57.279 58.200 -0.490 0.000 0.914 119 S CB 1.072 63.800 63.200 -0.786 0.000 1.096 119 S HN 0.772 nan 8.310 nan 0.000 0.471 120 I N 3.923 124.440 120.570 -0.088 0.000 2.499 120 I HA 0.540 4.710 4.170 0.000 0.000 0.288 120 I C 0.805 176.651 176.117 -0.451 0.000 1.048 120 I CA -0.677 60.514 61.300 -0.181 0.000 1.062 120 I CB 2.030 39.960 38.000 -0.117 0.000 1.238 120 I HN 0.801 nan 8.210 nan 0.000 0.426 121 G N 3.406 111.873 108.800 -0.555 0.000 3.110 121 G HA2 0.081 4.041 3.960 0.000 0.000 0.207 121 G HA3 0.081 4.041 3.960 0.000 0.000 0.207 121 G C 0.394 174.773 174.900 -0.869 0.000 1.841 121 G CA 0.377 44.874 45.100 -1.005 0.000 0.751 121 G HN 0.408 nan 8.290 nan 0.000 0.771 122 Y N -0.370 119.456 120.300 -0.790 0.000 2.263 122 Y HA 0.206 4.756 4.550 0.000 0.000 0.292 122 Y C 0.857 176.174 175.900 -0.973 0.000 1.130 122 Y CA -0.249 57.273 58.100 -0.964 0.000 1.179 122 Y CB 0.103 37.596 38.460 -1.612 0.000 0.998 122 Y HN 0.172 nan 8.280 nan 0.000 0.532 123 W N -1.696 119.637 121.300 0.054 0.000 3.040 123 W HA 0.359 5.019 4.660 0.000 0.000 0.344 123 W C -0.982 175.490 176.519 -0.079 0.000 1.201 123 W CA -1.800 55.554 57.345 0.014 0.000 1.119 123 W CB 0.642 30.173 29.460 0.118 0.000 1.478 123 W HN -0.461 nan 8.180 nan 0.000 0.586 124 L N 3.026 124.353 121.223 0.173 0.000 2.565 124 L HA 0.050 4.390 4.340 0.000 0.000 0.275 124 L C 1.055 177.974 176.870 0.082 0.000 1.137 124 L CA 0.905 55.773 54.840 0.046 0.000 0.915 124 L CB -0.329 41.725 42.059 -0.008 0.000 1.232 124 L HN 0.246 nan 8.230 nan 0.000 0.473 125 D N 4.420 124.808 120.400 -0.020 0.000 2.097 125 D HA -0.088 4.552 4.640 0.000 0.000 0.197 125 D C -0.247 176.134 176.300 0.134 0.000 0.984 125 D CA 1.935 55.957 54.000 0.036 0.000 0.826 125 D CB 0.049 40.810 40.800 -0.066 0.000 0.973 125 D HN 0.626 nan 8.370 nan 0.000 0.460 126 Y N -1.548 118.809 120.300 0.095 0.000 2.741 126 Y HA 0.477 5.027 4.550 0.000 0.000 0.339 126 Y C -1.493 174.502 175.900 0.158 0.000 1.226 126 Y CA -2.122 56.032 58.100 0.091 0.000 1.072 126 Y CB 0.543 38.994 38.460 -0.015 0.000 1.331 126 Y HN -0.115 nan 8.280 nan 0.000 0.453 127 F N -1.041 118.981 119.950 0.119 0.000 2.693 127 F HA 0.905 5.432 4.527 0.000 0.000 0.309 127 F C -1.601 174.233 175.800 0.057 0.000 1.129 127 F CA -1.169 56.856 58.000 0.042 0.000 0.948 127 F CB 1.585 40.579 39.000 -0.012 0.000 1.315 127 F HN 0.606 nan 8.300 nan 0.000 0.447 128 S N 1.996 117.648 115.700 -0.081 0.000 2.632 128 S HA 0.843 5.313 4.470 0.000 0.000 0.289 128 S C -1.113 173.497 174.600 0.017 0.000 1.115 128 S CA -0.954 57.112 58.200 -0.223 0.000 0.889 128 S CB 2.013 65.100 63.200 -0.188 0.000 1.116 128 S HN 0.695 nan 8.310 nan 0.000 0.486 129 M N 1.700 121.250 119.600 -0.083 0.000 2.457 129 M HA 0.462 4.942 4.480 0.000 0.000 0.300 129 M C -1.814 174.453 176.300 -0.056 0.000 1.141 129 M CA -0.508 54.774 55.300 -0.030 0.000 0.901 129 M CB 1.729 34.313 32.600 -0.027 0.000 1.687 129 M HN 0.594 nan 8.290 nan 0.000 0.449 130 Y N 2.857 123.106 120.300 -0.086 0.000 2.316 130 Y HA 0.569 5.119 4.550 0.000 0.000 0.331 130 Y C -0.296 175.582 175.900 -0.037 0.000 1.083 130 Y CA -0.201 57.870 58.100 -0.048 0.000 1.206 130 Y CB 0.760 39.202 38.460 -0.030 0.000 1.195 130 Y HN 0.456 nan 8.280 nan 0.000 0.497 131 L N 2.552 123.841 121.223 0.109 0.000 2.354 131 L HA 0.750 5.090 4.340 0.000 0.000 0.269 131 L C -0.205 176.708 176.870 0.072 0.000 1.005 131 L CA -0.701 54.186 54.840 0.078 0.000 0.819 131 L CB 2.140 44.225 42.059 0.043 0.000 1.311 131 L HN 0.601 nan 8.230 nan 0.000 0.423 132 S N 1.154 116.892 115.700 0.063 0.000 2.588 132 S HA 0.664 5.134 4.470 0.000 0.000 0.269 132 S C -0.957 173.663 174.600 0.032 0.000 1.157 132 S CA -0.592 57.635 58.200 0.045 0.000 0.824 132 S CB 1.391 64.618 63.200 0.045 0.000 1.126 132 S HN 0.477 nan 8.310 nan 0.000 0.464 133 L N 0.000 121.234 121.223 0.018 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 0.006 0.000 0.813 133 L CB 0.000 42.060 42.059 0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502