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 1uh1_1_G DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 0.000 0.000 0.244 1 G C 0.000 174.946 174.900 0.077 0.000 0.946 1 G CA 0.000 45.052 45.100 -0.079 0.000 0.502 2 K N 0.353 120.816 120.400 0.105 0.000 2.276 2 K HA 0.656 4.976 4.320 0.000 0.000 0.285 2 K C 0.494 177.167 176.600 0.121 0.000 1.062 2 K CA -0.176 56.223 56.287 0.187 0.000 0.918 2 K CB 0.962 33.640 32.500 0.295 0.000 1.055 2 K HN 0.803 nan 8.250 nan 0.000 0.477 3 A N 4.073 126.956 122.820 0.105 0.000 2.351 3 A HA 0.486 4.806 4.320 0.000 0.000 0.257 3 A C -0.604 177.060 177.584 0.133 0.000 1.087 3 A CA -0.412 51.656 52.037 0.051 0.000 0.798 3 A CB -0.082 18.949 19.000 0.053 0.000 1.033 3 A HN 0.736 nan 8.150 nan 0.000 0.488 4 F N -0.881 119.025 119.950 -0.074 0.000 2.613 4 F HA 0.747 5.275 4.527 0.000 0.000 0.310 4 F C -1.151 174.647 175.800 -0.005 0.000 1.085 4 F CA -1.272 56.657 58.000 -0.118 0.000 0.945 4 F CB 1.893 40.537 39.000 -0.593 0.000 1.298 4 F HN 0.457 nan 8.300 nan 0.000 0.455 5 D N 1.454 121.979 120.400 0.210 0.000 2.365 5 D HA 0.253 4.894 4.640 0.000 0.000 0.235 5 D C -0.506 175.999 176.300 0.342 0.000 1.368 5 D CA -0.271 53.858 54.000 0.214 0.000 1.001 5 D CB 1.019 41.910 40.800 0.152 0.000 1.364 5 D HN 0.537 nan 8.370 nan 0.000 0.577 6 D N 2.647 123.331 120.400 0.473 0.000 2.269 6 D HA 0.183 4.823 4.640 0.000 0.000 0.208 6 D C 1.374 177.774 176.300 0.166 0.000 0.963 6 D CA 1.437 55.694 54.000 0.427 0.000 0.864 6 D CB 0.068 41.217 40.800 0.582 0.000 0.936 6 D HN 0.710 nan 8.370 nan 0.000 0.505 7 G N 0.229 108.979 108.800 -0.085 0.000 2.615 7 G HA2 0.075 4.035 3.960 0.000 0.000 0.218 7 G HA3 0.075 4.035 3.960 0.000 0.000 0.218 7 G C -0.448 173.880 174.900 -0.953 0.000 1.339 7 G CA -0.289 44.503 45.100 -0.512 0.000 0.884 7 G HN 0.538 nan 8.290 nan 0.000 0.559 8 A N -0.936 121.301 122.820 -0.971 0.000 2.337 8 A HA 0.999 5.319 4.320 0.000 0.000 0.331 8 A C -0.615 176.415 177.584 -0.923 0.000 1.137 8 A CA -0.224 51.361 52.037 -0.754 0.000 0.807 8 A CB 1.131 19.844 19.000 -0.480 0.000 1.250 8 A HN 1.391 nan 8.150 nan 0.000 0.468 9 F N -1.110 118.630 119.950 -0.350 0.000 2.922 9 F HA 0.471 4.998 4.527 0.000 0.000 0.345 9 F C 1.557 177.300 175.800 -0.095 0.000 1.209 9 F CA -0.187 57.661 58.000 -0.253 0.000 1.018 9 F CB 0.923 39.745 39.000 -0.297 0.000 1.472 9 F HN 0.454 nan 8.300 nan 0.000 0.521 10 T N -0.410 114.257 114.554 0.188 0.000 3.014 10 T HA 0.451 4.801 4.350 0.000 0.000 0.263 10 T C 0.446 175.262 174.700 0.193 0.000 1.078 10 T CA 0.993 63.180 62.100 0.146 0.000 1.135 10 T CB -0.075 68.880 68.868 0.145 0.000 0.895 10 T HN 0.862 nan 8.240 nan 0.000 0.480 11 G N 0.104 109.022 108.800 0.198 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 -2.142 172.814 174.900 0.094 0.000 1.287 11 G CA -1.041 44.177 45.100 0.197 0.000 0.846 11 G HN 0.205 nan 8.290 nan 0.000 0.508 12 I N 0.286 120.889 120.570 0.055 0.000 2.433 12 I HA 0.476 4.646 4.170 0.000 0.000 0.292 12 I C 0.977 176.990 176.117 -0.173 0.000 1.001 12 I CA -0.762 60.492 61.300 -0.078 0.000 1.119 12 I CB 2.486 40.493 38.000 0.012 0.000 1.289 12 I HN 0.603 nan 8.210 nan 0.000 0.438 13 R N 2.490 122.810 120.500 -0.300 0.000 2.164 13 R HA 0.255 4.595 4.340 0.000 0.000 0.198 13 R C 0.180 176.364 176.300 -0.193 0.000 1.028 13 R CA 0.304 56.256 56.100 -0.247 0.000 1.083 13 R CB 0.720 30.831 30.300 -0.315 0.000 1.026 13 R HN 0.613 nan 8.270 nan 0.000 0.514 14 E N 0.332 120.365 120.200 -0.279 0.000 2.366 14 E HA 0.382 4.732 4.350 0.000 0.000 0.278 14 E C -1.543 174.809 176.600 -0.413 0.000 0.923 14 E CA -0.510 55.709 56.400 -0.301 0.000 0.761 14 E CB 1.913 31.465 29.700 -0.247 0.000 1.231 14 E HN -0.037 nan 8.360 nan 0.000 0.443 15 I N 3.029 123.328 120.570 -0.453 0.000 2.498 15 I HA 0.376 4.546 4.170 0.000 0.000 0.290 15 I C -0.838 174.975 176.117 -0.506 0.000 1.032 15 I CA -0.938 60.011 61.300 -0.585 0.000 1.073 15 I CB 1.888 39.460 38.000 -0.713 0.000 1.251 15 I HN 0.342 nan 8.210 nan 0.000 0.426 16 N N 7.553 125.924 118.700 -0.549 0.000 2.483 16 N HA 0.562 5.302 4.740 0.000 0.000 0.267 16 N C -1.242 174.018 175.510 -0.417 0.000 0.998 16 N CA -0.453 52.352 53.050 -0.408 0.000 0.918 16 N CB 2.338 40.625 38.487 -0.333 0.000 1.215 16 N HN 0.373 nan 8.380 nan 0.000 0.500 17 L N -0.471 120.575 121.223 -0.294 0.000 2.303 17 L HA 0.861 5.201 4.340 0.000 0.000 0.256 17 L C 0.101 176.923 176.870 -0.080 0.000 1.034 17 L CA -0.919 53.822 54.840 -0.165 0.000 0.832 17 L CB 1.553 43.598 42.059 -0.024 0.000 1.403 17 L HN 0.367 nan 8.230 nan 0.000 0.419 18 S N -0.549 115.137 115.700 -0.025 0.000 2.599 18 S HA 0.937 5.407 4.470 0.000 0.000 0.287 18 S C -1.091 173.609 174.600 0.168 0.000 1.105 18 S CA -0.436 57.795 58.200 0.052 0.000 0.899 18 S CB 1.671 64.859 63.200 -0.020 0.000 1.100 18 S HN 1.316 nan 8.310 nan 0.000 0.482 19 Y N -0.947 119.447 120.300 0.157 0.000 2.744 19 Y HA 0.680 5.230 4.550 0.000 0.000 0.330 19 Y C -1.395 174.783 175.900 0.463 0.000 1.263 19 Y CA -1.189 57.089 58.100 0.296 0.000 1.065 19 Y CB 1.010 39.589 38.460 0.198 0.000 1.306 19 Y HN 0.829 nan 8.280 nan 0.000 0.459 20 N N 1.055 119.995 118.700 0.400 0.000 2.430 20 N HA 0.195 4.935 4.740 0.000 0.000 0.290 20 N C -0.482 175.176 175.510 0.247 0.000 1.063 20 N CA -0.652 52.495 53.050 0.163 0.000 0.883 20 N CB 1.823 40.401 38.487 0.152 0.000 1.465 20 N HN 0.923 nan 8.380 nan 0.000 0.493 21 K N 1.818 122.340 120.400 0.203 0.000 2.585 21 K HA -0.041 4.279 4.320 0.000 0.000 0.194 21 K C 0.487 177.151 176.600 0.107 0.000 1.037 21 K CA 0.989 57.407 56.287 0.218 0.000 0.964 21 K CB 0.355 32.975 32.500 0.200 0.000 0.787 21 K HN 0.586 nan 8.250 nan 0.000 0.488 22 E N 0.550 120.795 120.200 0.076 0.000 2.399 22 E HA -0.024 4.326 4.350 0.000 0.000 0.205 22 E C 1.203 177.798 176.600 -0.009 0.000 0.906 22 E CA 0.873 57.290 56.400 0.028 0.000 0.998 22 E CB 0.762 30.475 29.700 0.022 0.000 1.002 22 E HN 0.503 nan 8.360 nan 0.000 0.501 23 T N -1.222 113.332 114.554 0.001 0.000 3.507 23 T HA 0.660 5.010 4.350 0.000 0.000 0.197 23 T C 0.722 175.298 174.700 -0.208 0.000 0.847 23 T CA 0.259 62.258 62.100 -0.169 0.000 1.531 23 T CB 0.396 69.173 68.868 -0.151 0.000 1.834 23 T HN 0.082 nan 8.240 nan 0.000 0.433 24 A N -0.177 122.582 122.820 -0.102 0.000 2.806 24 A HA 0.631 4.951 4.320 0.000 0.000 0.310 24 A C -1.437 176.315 177.584 0.279 0.000 1.169 24 A CA -0.851 51.196 52.037 0.016 0.000 0.621 24 A CB 0.044 18.943 19.000 -0.169 0.000 1.412 24 A HN 0.473 nan 8.150 nan 0.000 0.576 25 I N 1.493 122.193 120.570 0.217 0.000 2.529 25 I HA 0.359 4.529 4.170 0.000 0.000 0.284 25 I C 1.302 177.427 176.117 0.013 0.000 1.082 25 I CA 1.060 62.457 61.300 0.162 0.000 1.406 25 I CB 0.343 38.392 38.000 0.080 0.000 1.405 25 I HN 0.866 nan 8.210 nan 0.000 0.548 26 G N 5.976 114.526 108.800 -0.416 0.000 2.543 26 G HA2 0.075 4.035 3.960 0.000 0.000 0.221 26 G HA3 0.075 4.035 3.960 0.000 0.000 0.221 26 G C 0.084 174.639 174.900 -0.576 0.000 1.902 26 G CA -0.081 44.322 45.100 -1.162 0.000 0.838 26 G HN 0.557 nan 8.290 nan 0.000 0.650 27 D N -0.280 119.834 120.400 -0.477 0.000 2.329 27 D HA 0.503 5.143 4.640 0.000 0.000 0.246 27 D C -1.465 174.797 176.300 -0.064 0.000 1.111 27 D CA 0.231 54.099 54.000 -0.220 0.000 0.941 27 D CB 2.249 42.936 40.800 -0.187 0.000 1.169 27 D HN 0.029 nan 8.370 nan 0.000 0.441 28 F N 0.746 120.546 119.950 -0.250 0.000 2.588 28 F HA 0.219 4.746 4.527 0.000 0.000 0.314 28 F C -1.265 174.368 175.800 -0.278 0.000 1.134 28 F CA -0.468 57.379 58.000 -0.255 0.000 0.961 28 F CB 1.727 40.577 39.000 -0.250 0.000 1.239 28 F HN 0.030 nan 8.300 nan 0.000 0.448 29 Q N 5.127 124.455 119.800 -0.786 0.000 2.352 29 Q HA 0.602 4.942 4.340 0.000 0.000 0.270 29 Q C -2.301 173.261 176.000 -0.729 0.000 1.006 29 Q CA -0.526 54.916 55.803 -0.601 0.000 0.880 29 Q CB 2.735 31.210 28.738 -0.437 0.000 1.392 29 Q HN 0.573 nan 8.270 nan 0.000 0.401 30 V N 2.189 121.767 119.914 -0.559 0.000 2.823 30 V HA 0.566 4.686 4.120 0.000 0.000 0.312 30 V C -0.383 175.364 176.094 -0.580 0.000 1.072 30 V CA -0.817 61.077 62.300 -0.677 0.000 0.937 30 V CB 2.191 33.494 31.823 -0.867 0.000 1.013 30 V HN 0.578 nan 8.190 nan 0.000 0.430 31 V N 4.522 124.108 119.914 -0.547 0.000 2.294 31 V HA 0.410 4.530 4.120 0.000 0.000 0.272 31 V C -0.616 175.225 176.094 -0.421 0.000 1.027 31 V CA -0.491 61.587 62.300 -0.370 0.000 0.823 31 V CB 0.395 32.050 31.823 -0.279 0.000 1.030 31 V HN 0.721 nan 8.190 nan 0.000 0.457 32 Y N 2.073 122.198 120.300 -0.291 0.000 2.340 32 Y HA 0.434 4.984 4.550 0.000 0.000 0.327 32 Y C 0.554 176.286 175.900 -0.280 0.000 1.321 32 Y CA -0.684 57.204 58.100 -0.353 0.000 1.433 32 Y CB 0.655 38.659 38.460 -0.761 0.000 1.373 32 Y HN 0.601 nan 8.280 nan 0.000 0.538 33 D N 0.525 120.866 120.400 -0.097 0.000 2.256 33 D HA 0.362 5.002 4.640 0.000 0.000 0.240 33 D C -1.765 174.573 176.300 0.064 0.000 1.062 33 D CA -0.473 53.415 54.000 -0.187 0.000 0.832 33 D CB 0.973 41.401 40.800 -0.621 0.000 1.135 33 D HN 0.331 nan 8.370 nan 0.000 0.484 34 L N 4.309 125.602 121.223 0.116 0.000 2.356 34 L HA 0.454 4.794 4.340 0.000 0.000 0.264 34 L C -0.665 176.270 176.870 0.107 0.000 1.029 34 L CA -0.270 54.662 54.840 0.153 0.000 0.897 34 L CB -0.322 41.852 42.059 0.191 0.000 1.256 34 L HN 0.663 nan 8.230 nan 0.000 0.444 35 N N 3.865 122.626 118.700 0.101 0.000 2.714 35 N HA -0.188 4.552 4.740 0.000 0.000 0.253 35 N C 0.976 176.553 175.510 0.112 0.000 1.024 35 N CA 0.799 53.906 53.050 0.095 0.000 0.726 35 N CB -1.055 37.468 38.487 0.059 0.000 0.908 35 N HN 1.118 nan 8.380 nan 0.000 0.542 36 G N -2.115 106.779 108.800 0.157 0.000 2.199 36 G HA2 -0.319 3.641 3.960 0.000 0.000 0.254 36 G HA3 -0.319 3.641 3.960 0.000 0.000 0.254 36 G C 0.053 175.030 174.900 0.127 0.000 0.982 36 G CA 0.402 45.607 45.100 0.175 0.000 0.632 36 G HN 0.543 nan 8.290 nan 0.000 0.529 37 S N 1.553 117.310 115.700 0.095 0.000 2.482 37 S HA 0.657 5.127 4.470 0.000 0.000 0.303 37 S C -2.603 172.031 174.600 0.057 0.000 1.091 37 S CA -1.040 57.205 58.200 0.075 0.000 1.057 37 S CB 2.572 65.822 63.200 0.084 0.000 1.031 37 S HN 0.115 nan 8.310 nan 0.000 0.485 38 P HA 0.141 nan 4.420 nan 0.000 0.268 38 P C -1.438 175.892 177.300 0.050 0.000 1.204 38 P CA 0.080 63.169 63.100 -0.018 0.000 0.768 38 P CB 0.148 31.819 31.700 -0.048 0.000 0.842 39 Y N 3.526 123.778 120.300 -0.079 0.000 2.332 39 Y HA 0.358 4.908 4.550 0.000 0.000 0.326 39 Y C -0.861 174.984 175.900 -0.091 0.000 0.978 39 Y CA -0.983 57.088 58.100 -0.048 0.000 1.205 39 Y CB 1.144 39.606 38.460 0.004 0.000 1.131 39 Y HN 0.015 nan 8.280 nan 0.000 0.462 40 V N 6.952 126.612 119.914 -0.423 0.000 2.415 40 V HA 0.291 4.411 4.120 0.000 0.000 0.267 40 V C 1.003 176.932 176.094 -0.275 0.000 1.042 40 V CA 0.281 62.396 62.300 -0.309 0.000 1.000 40 V CB 0.164 31.815 31.823 -0.287 0.000 1.015 40 V HN 0.969 nan 8.190 nan 0.000 0.478 41 G N 3.783 112.551 108.800 -0.053 0.000 2.569 41 G HA2 0.280 4.240 3.960 0.000 0.000 0.249 41 G HA3 0.280 4.240 3.960 0.000 0.000 0.249 41 G C -0.143 174.712 174.900 -0.076 0.000 1.216 41 G CA -0.347 44.816 45.100 0.104 0.000 0.845 41 G HN 0.732 nan 8.290 nan 0.000 0.568 42 Q N -0.119 119.653 119.800 -0.048 0.000 2.337 42 Q HA -0.002 4.338 4.340 0.000 0.000 0.270 42 Q C -0.106 175.551 176.000 -0.572 0.000 1.002 42 Q CA -0.412 55.261 55.803 -0.216 0.000 0.888 42 Q CB 0.377 29.070 28.738 -0.075 0.000 1.222 42 Q HN 0.508 nan 8.270 nan 0.000 0.400 43 N N 2.738 121.175 118.700 -0.440 0.000 2.401 43 N HA 0.037 4.777 4.740 0.000 0.000 0.255 43 N C -1.460 173.762 175.510 -0.480 0.000 1.110 43 N CA -0.078 52.696 53.050 -0.461 0.000 0.949 43 N CB 0.450 38.777 38.487 -0.266 0.000 1.110 43 N HN 0.460 nan 8.380 nan 0.000 0.490 44 H N 3.102 122.041 119.070 -0.218 0.000 2.705 44 H HA 0.275 4.831 4.556 0.000 0.000 0.291 44 H C -0.080 175.136 175.328 -0.187 0.000 1.085 44 H CA -0.135 55.766 56.048 -0.246 0.000 1.357 44 H CB 0.550 29.962 29.762 -0.584 0.000 1.419 44 H HN 0.392 nan 8.280 nan 0.000 0.462 45 K N 1.232 121.618 120.400 -0.023 0.000 2.156 45 K HA 0.307 4.627 4.320 0.000 0.000 0.250 45 K C 0.432 177.007 176.600 -0.043 0.000 0.955 45 K CA -0.772 55.487 56.287 -0.047 0.000 0.855 45 K CB 2.153 34.639 32.500 -0.024 0.000 1.101 45 K HN 0.404 nan 8.250 nan 0.000 0.434 46 S N 0.713 116.352 115.700 -0.100 0.000 2.585 46 S HA 0.083 4.553 4.470 0.000 0.000 0.273 46 S C 0.803 175.430 174.600 0.044 0.000 1.339 46 S CA -0.449 57.667 58.200 -0.140 0.000 1.028 46 S CB 0.196 63.313 63.200 -0.138 0.000 0.906 46 S HN 0.455 nan 8.310 nan 0.000 0.528 47 F N 2.322 122.177 119.950 -0.158 0.000 2.365 47 F HA 0.166 4.693 4.527 0.000 0.000 0.300 47 F C 1.114 176.735 175.800 -0.298 0.000 1.090 47 F CA 0.036 57.917 58.000 -0.199 0.000 1.408 47 F CB -0.998 37.891 39.000 -0.184 0.000 1.060 47 F HN 0.542 nan 8.300 nan 0.000 0.534 48 I N -2.938 117.532 120.570 -0.167 0.000 3.436 48 I HA 0.679 4.849 4.170 0.000 0.000 0.296 48 I C 0.243 176.357 176.117 -0.005 0.000 1.143 48 I CA -0.750 60.421 61.300 -0.215 0.000 1.009 48 I CB 1.802 39.514 38.000 -0.479 0.000 1.301 48 I HN -0.114 nan 8.210 nan 0.000 0.503 49 T N -2.777 111.720 114.554 -0.095 0.000 2.724 49 T HA 0.715 5.065 4.350 0.000 0.000 0.274 49 T C 0.587 175.102 174.700 -0.308 0.000 0.984 49 T CA -0.344 61.722 62.100 -0.055 0.000 1.024 49 T CB 0.977 69.819 68.868 -0.044 0.000 1.320 49 T HN 1.814 nan 8.240 nan 0.000 0.555 50 G N -0.229 108.431 108.800 -0.234 0.000 2.134 50 G HA2 -0.104 3.856 3.960 0.000 0.000 0.209 50 G HA3 -0.104 3.856 3.960 0.000 0.000 0.209 50 G C -0.273 174.386 174.900 -0.403 0.000 0.993 50 G CA -0.402 44.509 45.100 -0.316 0.000 0.669 50 G HN 0.632 nan 8.290 nan 0.000 0.519 51 F N 0.936 120.847 119.950 -0.065 0.000 2.380 51 F HA 0.652 5.179 4.527 0.000 0.000 0.321 51 F C 1.066 176.760 175.800 -0.177 0.000 1.103 51 F CA -0.289 57.647 58.000 -0.107 0.000 1.067 51 F CB 1.378 40.345 39.000 -0.055 0.000 1.265 51 F HN -0.079 nan 8.300 nan 0.000 0.517 52 T N 4.257 118.733 114.554 -0.129 0.000 2.733 52 T HA 0.287 4.637 4.350 0.000 0.000 0.294 52 T C -2.531 172.095 174.700 -0.123 0.000 0.956 52 T CA -1.336 60.625 62.100 -0.232 0.000 0.987 52 T CB 0.879 69.442 68.868 -0.508 0.000 0.920 52 T HN 0.222 nan 8.240 nan 0.000 0.470 53 P HA 0.385 nan 4.420 nan 0.000 0.275 53 P C -1.066 176.231 177.300 -0.006 0.000 1.228 53 P CA -0.390 62.696 63.100 -0.022 0.000 0.786 53 P CB 0.993 32.670 31.700 -0.038 0.000 0.927 54 V N 2.638 122.514 119.914 -0.063 0.000 2.733 54 V HA 0.362 4.482 4.120 0.000 0.000 0.306 54 V C -0.038 175.947 176.094 -0.183 0.000 1.084 54 V CA -0.623 61.598 62.300 -0.131 0.000 0.905 54 V CB 2.141 33.743 31.823 -0.369 0.000 1.010 54 V HN 0.541 nan 8.190 nan 0.000 0.424 55 K N 4.836 125.157 120.400 -0.133 0.000 2.274 55 K HA 0.699 5.019 4.320 0.000 0.000 0.262 55 K C -1.315 175.203 176.600 -0.138 0.000 0.961 55 K CA -0.620 55.574 56.287 -0.154 0.000 0.833 55 K CB 1.400 33.832 32.500 -0.113 0.000 1.102 55 K HN 0.694 nan 8.250 nan 0.000 0.436 56 I N 3.547 123.977 120.570 -0.233 0.000 2.428 56 I HA 0.131 4.302 4.170 0.000 0.000 0.279 56 I C -0.543 175.380 176.117 -0.323 0.000 1.040 56 I CA -0.529 60.580 61.300 -0.317 0.000 1.171 56 I CB 1.694 39.396 38.000 -0.497 0.000 1.312 56 I HN 0.464 nan 8.210 nan 0.000 0.470 57 S N 6.974 122.561 115.700 -0.188 0.000 2.452 57 S HA 0.536 5.006 4.470 0.000 0.000 0.284 57 S C -0.009 174.534 174.600 -0.095 0.000 1.171 57 S CA -0.515 57.608 58.200 -0.128 0.000 1.064 57 S CB 0.677 63.846 63.200 -0.053 0.000 0.967 57 S HN 0.359 nan 8.310 nan 0.000 0.484 58 L N 2.311 123.481 121.223 -0.087 0.000 2.360 58 L HA 0.401 4.741 4.340 0.000 0.000 0.271 58 L C 0.782 177.705 176.870 0.089 0.000 1.057 58 L CA -0.673 54.169 54.840 0.003 0.000 0.803 58 L CB 0.686 42.752 42.059 0.011 0.000 1.207 58 L HN 0.523 nan 8.230 nan 0.000 0.445 59 D N 2.199 122.667 120.400 0.113 0.000 2.688 59 D HA 0.042 4.682 4.640 0.000 0.000 0.228 59 D C -0.349 176.037 176.300 0.143 0.000 1.116 59 D CA -0.190 53.877 54.000 0.111 0.000 1.023 59 D CB -0.034 40.814 40.800 0.081 0.000 1.100 59 D HN 0.177 nan 8.370 nan 0.000 0.487 60 F N 2.522 122.495 119.950 0.039 0.000 2.529 60 F HA 0.160 4.687 4.527 0.000 0.000 0.365 60 F C -1.336 174.497 175.800 0.055 0.000 1.102 60 F CA -1.370 56.664 58.000 0.056 0.000 1.271 60 F CB 1.043 40.067 39.000 0.039 0.000 1.120 60 F HN 0.148 nan 8.300 nan 0.000 0.579 61 P HA 0.090 nan 4.420 nan 0.000 0.274 61 P C 0.737 177.881 177.300 -0.261 0.000 1.352 61 P CA 0.434 62.936 63.100 -0.997 0.000 0.947 61 P CB 0.204 31.150 31.700 -1.256 0.000 1.437 62 S N -1.138 114.506 115.700 -0.094 0.000 2.461 62 S HA -0.038 4.432 4.470 0.000 0.000 0.228 62 S C 0.816 175.478 174.600 0.103 0.000 1.005 62 S CA 0.085 58.301 58.200 0.028 0.000 0.942 62 S CB -0.402 62.804 63.200 0.011 0.000 0.776 62 S HN 0.293 nan 8.310 nan 0.000 0.514 63 E N 0.320 120.579 120.200 0.099 0.000 2.151 63 E HA 0.505 4.855 4.350 0.000 0.000 0.275 63 E C -1.371 175.337 176.600 0.179 0.000 0.936 63 E CA -1.089 55.348 56.400 0.061 0.000 0.777 63 E CB 0.944 30.686 29.700 0.071 0.000 1.108 63 E HN 0.554 nan 8.360 nan 0.000 0.401 64 Y N 1.591 121.964 120.300 0.121 0.000 2.588 64 Y HA 0.514 5.064 4.550 0.000 0.000 0.343 64 Y C -0.705 175.289 175.900 0.157 0.000 1.065 64 Y CA -1.461 56.726 58.100 0.145 0.000 1.038 64 Y CB 0.560 39.100 38.460 0.134 0.000 1.297 64 Y HN 0.289 nan 8.280 nan 0.000 0.467 65 I N 3.217 123.984 120.570 0.328 0.000 2.556 65 I HA 0.076 4.246 4.170 0.000 0.000 0.284 65 I C 0.622 176.936 176.117 0.330 0.000 1.114 65 I CA 0.407 61.886 61.300 0.298 0.000 1.418 65 I CB 0.939 39.150 38.000 0.351 0.000 1.394 65 I HN 0.845 nan 8.210 nan 0.000 0.552 66 M N 4.012 123.754 119.600 0.236 0.000 2.571 66 M HA 0.204 4.684 4.480 0.000 0.000 0.259 66 M C 0.443 176.859 176.300 0.193 0.000 1.205 66 M CA 0.544 55.975 55.300 0.219 0.000 1.138 66 M CB 0.558 33.236 32.600 0.131 0.000 1.329 66 M HN 0.597 nan 8.290 nan 0.000 0.503 67 E N 0.299 120.619 120.200 0.199 0.000 2.372 67 E HA 0.502 4.852 4.350 0.000 0.000 0.279 67 E C -1.807 174.915 176.600 0.204 0.000 0.946 67 E CA -0.589 55.914 56.400 0.172 0.000 0.769 67 E CB 2.915 32.677 29.700 0.102 0.000 1.230 67 E HN -0.121 nan 8.360 nan 0.000 0.442 68 V N 2.851 122.881 119.914 0.194 0.000 2.577 68 V HA 0.595 4.715 4.120 0.000 0.000 0.303 68 V C -0.598 175.530 176.094 0.057 0.000 1.042 68 V CA -0.382 62.018 62.300 0.167 0.000 0.872 68 V CB 1.557 33.618 31.823 0.397 0.000 0.998 68 V HN 0.767 nan 8.190 nan 0.000 0.423 69 S N 2.798 118.393 115.700 -0.176 0.000 2.618 69 S HA 1.042 5.512 4.470 0.000 0.000 0.277 69 S C -0.332 173.818 174.600 -0.750 0.000 1.138 69 S CA -0.114 57.796 58.200 -0.482 0.000 0.844 69 S CB 2.491 65.479 63.200 -0.353 0.000 1.127 69 S HN 1.609 nan 8.310 nan 0.000 0.474 70 G N -0.320 107.702 108.800 -1.297 0.000 2.340 70 G HA2 0.507 4.467 3.960 0.000 0.000 0.299 70 G HA3 0.507 4.467 3.960 0.000 0.000 0.299 70 G C -2.600 171.818 174.900 -0.804 0.000 1.291 70 G CA -0.701 43.899 45.100 -0.833 0.000 0.841 70 G HN 0.653 nan 8.290 nan 0.000 0.500 71 Y N 0.080 120.317 120.300 -0.106 0.000 2.462 71 Y HA 0.665 5.215 4.550 0.000 0.000 0.346 71 Y C 0.540 176.586 175.900 0.244 0.000 0.976 71 Y CA -0.351 57.794 58.100 0.076 0.000 1.044 71 Y CB 2.772 41.237 38.460 0.008 0.000 1.230 71 Y HN 0.704 nan 8.280 nan 0.000 0.455 72 T N -0.491 114.306 114.554 0.405 0.000 2.855 72 T HA 0.935 5.285 4.350 0.000 0.000 0.281 72 T C -0.023 174.802 174.700 0.208 0.000 1.007 72 T CA -0.577 61.697 62.100 0.290 0.000 1.009 72 T CB 1.830 70.842 68.868 0.240 0.000 0.983 72 T HN 0.952 nan 8.240 nan 0.000 0.455 73 G N 0.980 109.865 108.800 0.142 0.000 2.682 73 G HA2 0.482 4.442 3.960 0.000 0.000 0.303 73 G HA3 0.482 4.442 3.960 0.000 0.000 0.303 73 G C -1.731 173.203 174.900 0.057 0.000 1.341 73 G CA -1.104 44.050 45.100 0.089 0.000 0.784 73 G HN 0.854 nan 8.290 nan 0.000 0.497 74 N N -0.843 117.872 118.700 0.025 0.000 2.419 74 N HA 0.555 5.295 4.740 0.000 0.000 0.277 74 N C -1.242 174.248 175.510 -0.032 0.000 1.006 74 N CA -0.338 52.721 53.050 0.015 0.000 0.923 74 N CB 1.829 40.322 38.487 0.010 0.000 1.140 74 N HN 0.195 nan 8.380 nan 0.000 0.488 75 V N 2.410 122.303 119.914 -0.035 0.000 2.488 75 V HA 0.214 4.334 4.120 0.000 0.000 0.293 75 V C 0.171 176.297 176.094 0.053 0.000 1.027 75 V CA -0.613 61.602 62.300 -0.143 0.000 0.862 75 V CB 1.332 32.825 31.823 -0.551 0.000 1.008 75 V HN 0.884 nan 8.190 nan 0.000 0.428 76 S N 3.750 119.496 115.700 0.076 0.000 3.641 76 S HA -0.209 4.261 4.470 0.000 0.000 0.346 76 S C 1.471 176.085 174.600 0.022 0.000 1.074 76 S CA 1.615 59.911 58.200 0.159 0.000 1.026 76 S CB -1.201 62.241 63.200 0.404 0.000 0.908 76 S HN 2.307 nan 8.310 nan 0.000 0.479 77 G N -1.397 107.372 108.800 -0.052 0.000 2.179 77 G HA2 -0.337 3.623 3.960 0.000 0.000 0.260 77 G HA3 -0.337 3.623 3.960 0.000 0.000 0.260 77 G C -0.216 174.522 174.900 -0.271 0.000 0.977 77 G CA 0.529 45.513 45.100 -0.195 0.000 0.641 77 G HN 0.715 nan 8.290 nan 0.000 0.533 78 Y N -0.314 120.039 120.300 0.088 0.000 2.360 78 Y HA 0.574 5.124 4.550 0.000 0.000 0.337 78 Y C 0.654 176.612 175.900 0.097 0.000 1.039 78 Y CA -1.035 57.133 58.100 0.114 0.000 1.109 78 Y CB 2.005 40.581 38.460 0.193 0.000 1.201 78 Y HN 0.042 nan 8.280 nan 0.000 0.458 79 V N 5.462 125.523 119.914 0.244 0.000 2.455 79 V HA 0.441 4.561 4.120 0.000 0.000 0.273 79 V C 0.045 176.264 176.094 0.209 0.000 1.045 79 V CA -0.341 62.065 62.300 0.175 0.000 0.976 79 V CB 0.315 32.220 31.823 0.137 0.000 0.993 79 V HN 0.649 nan 8.190 nan 0.000 0.475 80 V N 3.359 123.378 119.914 0.175 0.000 3.156 80 V HA 0.657 4.777 4.120 0.000 0.000 0.310 80 V C -0.459 175.736 176.094 0.168 0.000 1.234 80 V CA -0.959 61.452 62.300 0.185 0.000 1.065 80 V CB 2.180 34.130 31.823 0.213 0.000 1.088 80 V HN 0.306 nan 8.190 nan 0.000 0.451 81 V N 2.387 122.407 119.914 0.176 0.000 2.356 81 V HA 0.379 4.499 4.120 0.000 0.000 0.258 81 V C 1.435 177.619 176.094 0.150 0.000 1.065 81 V CA -0.094 62.327 62.300 0.201 0.000 0.935 81 V CB -0.027 31.896 31.823 0.167 0.000 1.061 81 V HN 0.889 nan 8.190 nan 0.000 0.484 82 R N 2.133 122.724 120.500 0.151 0.000 2.093 82 R HA 0.094 4.434 4.340 0.000 0.000 0.224 82 R C 0.923 177.290 176.300 0.112 0.000 1.101 82 R CA 0.628 56.782 56.100 0.090 0.000 0.979 82 R CB 0.226 30.556 30.300 0.051 0.000 0.877 82 R HN 0.576 nan 8.270 nan 0.000 0.441 83 S N -0.215 115.577 115.700 0.153 0.000 2.569 83 S HA 0.591 5.061 4.470 0.000 0.000 0.280 83 S C -1.847 172.787 174.600 0.056 0.000 1.111 83 S CA -0.749 57.515 58.200 0.108 0.000 0.887 83 S CB 1.394 64.675 63.200 0.136 0.000 1.095 83 S HN -0.017 nan 8.310 nan 0.000 0.476 84 L N 2.327 123.539 121.223 -0.018 0.000 2.472 84 L HA 0.719 5.059 4.340 0.000 0.000 0.260 84 L C -0.899 175.838 176.870 -0.222 0.000 0.963 84 L CA 0.127 54.880 54.840 -0.144 0.000 0.829 84 L CB 2.187 44.174 42.059 -0.120 0.000 1.348 84 L HN 0.813 nan 8.230 nan 0.000 0.408 85 T N 3.535 117.845 114.554 -0.407 0.000 2.971 85 T HA 0.613 4.963 4.350 0.000 0.000 0.304 85 T C -1.234 173.226 174.700 -0.400 0.000 1.038 85 T CA -0.177 61.731 62.100 -0.321 0.000 1.007 85 T CB 0.792 69.527 68.868 -0.222 0.000 1.055 85 T HN 0.130 nan 8.240 nan 0.000 0.451 86 F N 2.597 122.650 119.950 0.172 0.000 2.403 86 F HA 0.506 5.033 4.527 0.000 0.000 0.355 86 F C 0.466 176.417 175.800 0.251 0.000 1.119 86 F CA -0.969 57.166 58.000 0.225 0.000 1.007 86 F CB 1.453 40.594 39.000 0.235 0.000 1.194 86 F HN 0.220 nan 8.300 nan 0.000 0.443 87 K N 3.190 123.776 120.400 0.310 0.000 2.293 87 K HA 0.454 4.774 4.320 0.000 0.000 0.267 87 K C 0.034 176.762 176.600 0.214 0.000 1.010 87 K CA -0.329 56.087 56.287 0.214 0.000 0.875 87 K CB 0.989 33.549 32.500 0.101 0.000 1.106 87 K HN 0.788 nan 8.250 nan 0.000 0.450 88 T N -0.041 114.637 114.554 0.207 0.000 2.893 88 T HA 0.154 4.504 4.350 0.000 0.000 0.279 88 T C 1.136 175.815 174.700 -0.036 0.000 0.991 88 T CA -0.623 61.536 62.100 0.099 0.000 0.950 88 T CB 0.678 69.639 68.868 0.155 0.000 1.223 88 T HN 0.657 nan 8.240 nan 0.000 0.585 89 N N -0.228 118.342 118.700 -0.216 0.000 2.521 89 N HA 0.016 4.756 4.740 0.000 0.000 0.188 89 N C 0.892 176.335 175.510 -0.112 0.000 1.146 89 N CA 0.298 53.214 53.050 -0.223 0.000 0.893 89 N CB -0.076 38.135 38.487 -0.459 0.000 0.975 89 N HN 0.660 nan 8.380 nan 0.000 0.451 90 K N -0.963 119.402 120.400 -0.058 0.000 2.474 90 K HA 0.249 4.569 4.320 0.000 0.000 0.202 90 K C 0.175 176.755 176.600 -0.034 0.000 1.248 90 K CA 0.096 56.367 56.287 -0.027 0.000 0.946 90 K CB 1.290 33.792 32.500 0.005 0.000 1.102 90 K HN -0.006 nan 8.250 nan 0.000 0.541 91 K N 0.173 120.553 120.400 -0.033 0.000 2.571 91 K HA 0.286 4.606 4.320 0.000 0.000 0.289 91 K C -1.614 174.872 176.600 -0.189 0.000 1.028 91 K CA -0.474 55.711 56.287 -0.169 0.000 0.895 91 K CB 2.472 34.768 32.500 -0.340 0.000 1.534 91 K HN -0.221 nan 8.250 nan 0.000 0.421 92 T N 1.632 116.002 114.554 -0.307 0.000 2.792 92 T HA 0.446 4.796 4.350 0.000 0.000 0.280 92 T C -1.519 172.986 174.700 -0.325 0.000 0.990 92 T CA -0.379 61.616 62.100 -0.175 0.000 0.960 92 T CB 0.267 69.067 68.868 -0.112 0.000 0.939 92 T HN 0.274 nan 8.240 nan 0.000 0.439 93 Y N 2.032 122.368 120.300 0.061 0.000 2.356 93 Y HA 0.619 5.169 4.550 0.000 0.000 0.334 93 Y C 0.979 176.761 175.900 -0.197 0.000 0.958 93 Y CA -0.168 57.983 58.100 0.085 0.000 1.196 93 Y CB 1.282 39.932 38.460 0.318 0.000 1.137 93 Y HN 1.095 nan 8.280 nan 0.000 0.485 94 G N 3.453 111.929 108.800 -0.541 0.000 2.362 94 G HA2 -0.066 3.894 3.960 0.000 0.000 0.517 94 G HA3 -0.066 3.894 3.960 0.000 0.000 0.517 94 G C -2.962 171.640 174.900 -0.497 0.000 1.256 94 G CA -1.369 43.093 45.100 -1.065 0.000 1.027 94 G HN 0.468 nan 8.290 nan 0.000 0.491 95 P HA 0.466 nan 4.420 nan 0.000 0.269 95 P C -1.450 175.500 177.300 -0.584 0.000 1.215 95 P CA 0.231 63.081 63.100 -0.417 0.000 0.780 95 P CB 0.388 31.973 31.700 -0.193 0.000 0.898 96 Y N 0.202 120.361 120.300 -0.235 0.000 2.376 96 Y HA 0.558 5.108 4.550 0.000 0.000 0.340 96 Y C 1.189 176.855 175.900 -0.389 0.000 0.965 96 Y CA 0.443 58.219 58.100 -0.540 0.000 1.078 96 Y CB 1.784 39.938 38.460 -0.510 0.000 1.193 96 Y HN 0.953 nan 8.280 nan 0.000 0.452 97 G N 0.407 109.066 108.800 -0.235 0.000 2.500 97 G HA2 -0.069 3.891 3.960 0.000 0.000 0.209 97 G HA3 -0.069 3.891 3.960 0.000 0.000 0.209 97 G C -1.779 173.166 174.900 0.075 0.000 1.283 97 G CA -0.891 44.286 45.100 0.130 0.000 0.960 97 G HN 0.550 nan 8.290 nan 0.000 0.528 98 V N 1.454 121.401 119.914 0.056 0.000 2.385 98 V HA 0.491 4.611 4.120 0.000 0.000 0.269 98 V C 1.342 177.361 176.094 -0.125 0.000 1.043 98 V CA 0.569 62.853 62.300 -0.026 0.000 0.906 98 V CB 0.985 32.787 31.823 -0.035 0.000 0.995 98 V HN 1.431 nan 8.190 nan 0.000 0.467 99 T N 1.028 115.449 114.554 -0.222 0.000 4.313 99 T HA 0.298 4.648 4.350 0.000 0.000 0.272 99 T C 0.147 174.313 174.700 -0.891 0.000 1.298 99 T CA -0.166 61.604 62.100 -0.549 0.000 1.124 99 T CB -0.060 68.602 68.868 -0.343 0.000 1.352 99 T HN 0.516 nan 8.240 nan 0.000 1.013 100 S N 0.581 115.868 115.700 -0.687 0.000 2.548 100 S HA 0.821 5.291 4.470 0.000 0.000 0.276 100 S C 0.180 174.669 174.600 -0.185 0.000 1.129 100 S CA 0.400 58.338 58.200 -0.436 0.000 0.931 100 S CB 1.174 64.248 63.200 -0.210 0.000 1.068 100 S HN 1.391 nan 8.310 nan 0.000 0.480 101 G N 2.111 110.899 108.800 -0.020 0.000 2.250 101 G HA2 0.085 4.045 3.960 0.000 0.000 0.196 101 G HA3 0.085 4.045 3.960 0.000 0.000 0.196 101 G C -0.570 174.491 174.900 0.269 0.000 1.308 101 G CA -0.050 45.132 45.100 0.136 0.000 1.207 101 G HN 1.503 nan 8.290 nan 0.000 0.505 102 T N 1.090 115.803 114.554 0.266 0.000 2.794 102 T HA 0.743 5.093 4.350 0.000 0.000 0.280 102 T C -2.553 172.242 174.700 0.158 0.000 0.987 102 T CA -1.232 60.989 62.100 0.203 0.000 0.993 102 T CB 2.493 71.438 68.868 0.129 0.000 0.939 102 T HN 0.594 nan 8.240 nan 0.000 0.449 103 P HA 0.499 nan 4.420 nan 0.000 0.277 103 P C -1.080 176.140 177.300 -0.133 0.000 1.240 103 P CA -0.547 62.276 63.100 -0.461 0.000 0.798 103 P CB 0.588 31.949 31.700 -0.566 0.000 0.979 104 F N -0.506 119.305 119.950 -0.233 0.000 2.641 104 F HA 0.659 5.186 4.527 0.000 0.000 0.308 104 F C -1.576 174.166 175.800 -0.096 0.000 1.105 104 F CA -1.165 56.769 58.000 -0.110 0.000 0.964 104 F CB 1.351 40.323 39.000 -0.047 0.000 1.294 104 F HN 0.467 nan 8.300 nan 0.000 0.442 105 N N 2.173 120.922 118.700 0.082 0.000 2.367 105 N HA 0.616 5.356 4.740 0.000 0.000 0.278 105 N C -2.520 173.069 175.510 0.132 0.000 1.117 105 N CA -1.058 52.002 53.050 0.017 0.000 0.867 105 N CB 2.550 40.984 38.487 -0.088 0.000 1.649 105 N HN 0.926 nan 8.380 nan 0.000 0.479 106 L N 1.645 122.961 121.223 0.155 0.000 2.401 106 L HA 0.667 5.007 4.340 0.000 0.000 0.263 106 L C -2.932 174.012 176.870 0.123 0.000 1.004 106 L CA -1.632 53.294 54.840 0.143 0.000 0.881 106 L CB 1.209 43.377 42.059 0.182 0.000 1.219 106 L HN 0.562 nan 8.230 nan 0.000 0.441 107 P HA 0.459 nan 4.420 nan 0.000 0.288 107 P C -0.998 176.358 177.300 0.092 0.000 1.267 107 P CA -0.131 63.021 63.100 0.087 0.000 0.815 107 P CB 1.242 32.977 31.700 0.059 0.000 0.989 108 I N 2.264 122.900 120.570 0.110 0.000 2.411 108 I HA 0.236 4.406 4.170 0.000 0.000 0.284 108 I C 1.183 177.360 176.117 0.101 0.000 1.012 108 I CA -0.330 61.033 61.300 0.106 0.000 1.119 108 I CB 1.715 39.794 38.000 0.133 0.000 1.261 108 I HN 0.340 nan 8.210 nan 0.000 0.448 109 E N 3.369 123.613 120.200 0.074 0.000 2.046 109 E HA -0.034 4.316 4.350 0.000 0.000 0.190 109 E C 0.544 177.183 176.600 0.065 0.000 0.982 109 E CA 0.875 57.315 56.400 0.067 0.000 0.800 109 E CB 0.268 29.996 29.700 0.047 0.000 0.756 109 E HN 0.474 nan 8.360 nan 0.000 0.449 110 N N -0.395 118.336 118.700 0.051 0.000 2.430 110 N HA 0.340 5.080 4.740 0.000 0.000 0.290 110 N C -0.828 174.700 175.510 0.029 0.000 1.063 110 N CA 0.379 53.449 53.050 0.034 0.000 0.883 110 N CB 1.880 40.380 38.487 0.022 0.000 1.465 110 N HN 0.215 nan 8.380 nan 0.000 0.493 111 G N 1.396 110.205 108.800 0.015 0.000 2.361 111 G HA2 0.155 4.115 3.960 0.000 0.000 0.331 111 G HA3 0.155 4.115 3.960 0.000 0.000 0.331 111 G C -2.123 172.790 174.900 0.022 0.000 1.324 111 G CA -0.859 44.251 45.100 0.016 0.000 0.984 111 G HN 0.449 nan 8.290 nan 0.000 0.586 112 L N -0.514 120.733 121.223 0.040 0.000 2.424 112 L HA 0.624 4.964 4.340 0.000 0.000 0.258 112 L C -0.122 176.808 176.870 0.100 0.000 0.995 112 L CA -1.037 53.846 54.840 0.072 0.000 0.821 112 L CB 2.456 44.543 42.059 0.047 0.000 1.383 112 L HN 0.543 nan 8.230 nan 0.000 0.410 113 I N 2.292 122.940 120.570 0.131 0.000 2.352 113 I HA 0.109 4.279 4.170 0.000 0.000 0.290 113 I C 0.804 176.981 176.117 0.100 0.000 1.036 113 I CA -0.232 61.122 61.300 0.091 0.000 1.336 113 I CB 1.386 39.444 38.000 0.098 0.000 1.407 113 I HN 0.444 nan 8.210 nan 0.000 0.497 114 V N 2.417 122.392 119.914 0.101 0.000 3.380 114 V HA 0.654 4.774 4.120 0.000 0.000 0.307 114 V C 0.442 176.638 176.094 0.169 0.000 1.434 114 V CA -0.035 62.358 62.300 0.154 0.000 1.075 114 V CB 0.012 31.900 31.823 0.108 0.000 0.954 114 V HN 0.824 nan 8.190 nan 0.000 0.444 115 G N -0.368 108.494 108.800 0.103 0.000 2.519 115 G HA2 0.583 4.543 3.960 0.000 0.000 0.292 115 G HA3 0.583 4.543 3.960 0.000 0.000 0.292 115 G C -1.893 173.110 174.900 0.172 0.000 1.507 115 G CA -0.567 44.621 45.100 0.146 0.000 0.806 115 G HN 0.044 nan 8.290 nan 0.000 0.523 116 F N 0.294 120.660 119.950 0.693 0.000 2.577 116 F HA 0.816 5.343 4.527 0.000 0.000 0.318 116 F C 0.369 176.532 175.800 0.605 0.000 1.065 116 F CA -0.647 57.775 58.000 0.703 0.000 0.929 116 F CB 3.021 42.533 39.000 0.854 0.000 1.237 116 F HN 0.678 nan 8.300 nan 0.000 0.468 117 K N 0.599 121.305 120.400 0.511 0.000 2.551 117 K HA 0.931 5.251 4.320 0.000 0.000 0.269 117 K C -0.942 175.329 176.600 -0.548 0.000 0.949 117 K CA -1.000 55.218 56.287 -0.114 0.000 0.849 117 K CB 2.497 35.040 32.500 0.072 0.000 1.411 117 K HN 0.872 nan 8.250 nan 0.000 0.432 118 G N 0.089 108.018 108.800 -1.453 0.000 2.393 118 G HA2 0.426 4.386 3.960 0.000 0.000 0.264 118 G HA3 0.426 4.386 3.960 0.000 0.000 0.264 118 G C -1.675 172.630 174.900 -0.993 0.000 1.221 118 G CA -0.216 44.334 45.100 -0.917 0.000 0.912 118 G HN 0.719 nan 8.290 nan 0.000 0.483 119 S N -1.065 114.181 115.700 -0.756 0.000 2.536 119 S HA 0.767 5.237 4.470 0.000 0.000 0.271 119 S C -1.593 172.880 174.600 -0.211 0.000 1.134 119 S CA -0.636 57.285 58.200 -0.465 0.000 0.897 119 S CB 1.222 63.933 63.200 -0.815 0.000 1.094 119 S HN 0.748 nan 8.310 nan 0.000 0.473 120 I N 3.616 124.116 120.570 -0.117 0.000 2.548 120 I HA 0.488 4.658 4.170 0.000 0.000 0.287 120 I C 0.734 176.523 176.117 -0.546 0.000 1.103 120 I CA -0.698 60.468 61.300 -0.222 0.000 1.049 120 I CB 1.924 39.837 38.000 -0.144 0.000 1.232 120 I HN 0.799 nan 8.210 nan 0.000 0.429 121 G N 3.441 111.836 108.800 -0.674 0.000 3.157 121 G HA2 0.082 4.042 3.960 0.000 0.000 0.206 121 G HA3 0.082 4.042 3.960 0.000 0.000 0.206 121 G C 0.390 174.698 174.900 -0.987 0.000 1.903 121 G CA 0.414 44.735 45.100 -1.298 0.000 0.771 121 G HN 0.420 nan 8.290 nan 0.000 0.750 122 Y N -0.511 119.275 120.300 -0.856 0.000 2.314 122 Y HA 0.217 4.767 4.550 0.000 0.000 0.293 122 Y C 0.822 176.098 175.900 -1.041 0.000 1.129 122 Y CA -0.219 57.284 58.100 -0.995 0.000 1.201 122 Y CB 0.170 37.641 38.460 -1.647 0.000 0.999 122 Y HN 0.167 nan 8.280 nan 0.000 0.541 123 W N -1.648 119.671 121.300 0.031 0.000 3.040 123 W HA 0.368 5.028 4.660 0.000 0.000 0.344 123 W C -1.030 175.421 176.519 -0.113 0.000 1.201 123 W CA -1.828 55.507 57.345 -0.018 0.000 1.119 123 W CB 0.678 30.192 29.460 0.089 0.000 1.478 123 W HN -0.471 nan 8.180 nan 0.000 0.586 124 L N 3.042 124.347 121.223 0.137 0.000 2.565 124 L HA 0.065 4.405 4.340 0.000 0.000 0.275 124 L C 1.082 177.982 176.870 0.051 0.000 1.137 124 L CA 0.880 55.729 54.840 0.014 0.000 0.915 124 L CB -0.312 41.725 42.059 -0.036 0.000 1.232 124 L HN 0.249 nan 8.230 nan 0.000 0.473 125 D N 4.522 124.892 120.400 -0.049 0.000 2.097 125 D HA -0.102 4.538 4.640 0.000 0.000 0.197 125 D C -0.233 176.140 176.300 0.121 0.000 0.984 125 D CA 1.945 55.952 54.000 0.013 0.000 0.826 125 D CB 0.021 40.767 40.800 -0.090 0.000 0.973 125 D HN 0.629 nan 8.370 nan 0.000 0.460 126 Y N -1.477 118.882 120.300 0.098 0.000 2.741 126 Y HA 0.466 5.016 4.550 0.000 0.000 0.339 126 Y C -1.579 174.429 175.900 0.179 0.000 1.226 126 Y CA -2.166 56.001 58.100 0.112 0.000 1.072 126 Y CB 0.469 38.932 38.460 0.005 0.000 1.331 126 Y HN -0.125 nan 8.280 nan 0.000 0.453 127 F N -1.034 119.004 119.950 0.146 0.000 2.693 127 F HA 0.914 5.441 4.527 0.000 0.000 0.309 127 F C -1.547 174.289 175.800 0.060 0.000 1.129 127 F CA -1.335 56.697 58.000 0.053 0.000 0.948 127 F CB 1.612 40.595 39.000 -0.029 0.000 1.315 127 F HN 0.610 nan 8.300 nan 0.000 0.447 128 S N 1.858 117.490 115.700 -0.114 0.000 2.627 128 S HA 0.852 5.322 4.470 0.000 0.000 0.283 128 S C -1.103 173.486 174.600 -0.018 0.000 1.127 128 S CA -0.911 57.139 58.200 -0.249 0.000 0.863 128 S CB 2.026 65.100 63.200 -0.210 0.000 1.121 128 S HN 0.695 nan 8.310 nan 0.000 0.479 129 M N 1.626 121.170 119.600 -0.094 0.000 2.530 129 M HA 0.482 4.962 4.480 0.000 0.000 0.307 129 M C -1.806 174.455 176.300 -0.066 0.000 1.161 129 M CA -0.547 54.752 55.300 -0.003 0.000 0.903 129 M CB 1.709 34.324 32.600 0.024 0.000 1.711 129 M HN 0.579 nan 8.290 nan 0.000 0.451 130 Y N 2.122 122.373 120.300 -0.081 0.000 2.327 130 Y HA 0.487 5.037 4.550 0.000 0.000 0.336 130 Y C -0.613 175.263 175.900 -0.039 0.000 1.035 130 Y CA -0.478 57.593 58.100 -0.048 0.000 1.165 130 Y CB 0.617 39.059 38.460 -0.030 0.000 1.181 130 Y HN 0.375 nan 8.280 nan 0.000 0.494 131 L N 2.596 123.874 121.223 0.092 0.000 2.334 131 L HA 0.692 5.032 4.340 0.000 0.000 0.276 131 L C 0.015 176.923 176.870 0.064 0.000 1.014 131 L CA -0.319 54.561 54.840 0.067 0.000 0.815 131 L CB 1.838 43.918 42.059 0.035 0.000 1.268 131 L HN 0.650 nan 8.230 nan 0.000 0.428 132 S N 1.553 117.287 115.700 0.056 0.000 2.688 132 S HA 0.772 5.242 4.470 0.000 0.000 0.275 132 S C -1.083 173.531 174.600 0.025 0.000 1.175 132 S CA -0.607 57.617 58.200 0.039 0.000 0.818 132 S CB 0.800 64.026 63.200 0.043 0.000 1.157 132 S HN 0.436 nan 8.310 nan 0.000 0.482 133 L N 0.000 121.231 121.223 0.013 0.000 2.949 133 L HA 0.000 4.340 4.340 0.000 0.000 0.249 133 L CA 0.000 54.841 54.840 0.001 0.000 0.813 133 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502