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 1jac_1_E DATA FIRST_RESID 1 DATA SEQUENCE GKAFDDGAFT GIREINLSYN KETAIGDFQV VYDLNGSPYV GQNHKSFITG DATA SEQUENCE FTPVKISLDF PSEYIMEVSG YTGNVSGYVV VRSLTFKTNK KTYGPYGVTS DATA SEQUENCE GTPFNLPIEN GLIVGFKGSI GYWLDYFSMY LSL VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 G HA2 0.000 nan 3.960 nan 0.000 0.244 1 G HA3 0.000 3.960 3.960 -0.000 0.000 0.244 1 G C 0.000 174.949 174.900 0.082 0.000 0.946 1 G CA 0.000 45.036 45.100 -0.107 0.000 0.502 2 K N 0.657 121.158 120.400 0.168 0.000 2.297 2 K HA 0.630 4.950 4.320 -0.000 0.000 0.286 2 K C 0.522 177.224 176.600 0.169 0.000 1.053 2 K CA -0.119 56.313 56.287 0.242 0.000 0.940 2 K CB 0.973 33.694 32.500 0.369 0.000 1.019 2 K HN 0.832 nan 8.250 nan 0.000 0.475 3 A N 4.648 127.563 122.820 0.158 0.000 2.371 3 A HA 0.520 4.840 4.320 -0.000 0.000 0.257 3 A C -0.396 177.332 177.584 0.240 0.000 1.089 3 A CA -0.353 51.769 52.037 0.143 0.000 0.794 3 A CB -0.110 18.969 19.000 0.132 0.000 1.029 3 A HN 0.646 nan 8.150 nan 0.000 0.488 4 F N -0.192 119.766 119.950 0.013 0.000 2.613 4 F HA 0.802 5.329 4.527 -0.000 0.000 0.314 4 F C -1.137 174.706 175.800 0.071 0.000 1.075 4 F CA -1.264 56.727 58.000 -0.014 0.000 0.945 4 F CB 2.007 40.783 39.000 -0.374 0.000 1.310 4 F HN 0.405 nan 8.300 nan 0.000 0.467 5 D N 1.664 122.240 120.400 0.293 0.000 2.613 5 D HA 0.209 4.848 4.640 -0.000 0.000 0.230 5 D C -0.626 175.901 176.300 0.378 0.000 1.365 5 D CA -0.229 53.919 54.000 0.247 0.000 0.976 5 D CB 1.504 42.416 40.800 0.187 0.000 1.415 5 D HN 0.609 nan 8.370 nan 0.000 0.589 6 D N 2.002 122.692 120.400 0.482 0.000 2.213 6 D HA 0.251 4.891 4.640 -0.000 0.000 0.205 6 D C 1.278 177.705 176.300 0.212 0.000 0.961 6 D CA 1.581 55.875 54.000 0.491 0.000 0.853 6 D CB 0.179 41.416 40.800 0.729 0.000 0.967 6 D HN 0.755 nan 8.370 nan 0.000 0.496 7 G N -0.130 108.590 108.800 -0.132 0.000 2.549 7 G HA2 0.208 4.168 3.960 -0.000 0.000 0.404 7 G HA3 0.208 4.168 3.960 -0.000 0.000 0.404 7 G C -0.799 173.505 174.900 -0.993 0.000 1.292 7 G CA -0.364 44.361 45.100 -0.626 0.000 0.935 7 G HN 0.451 nan 8.290 nan 0.000 0.512 8 A N -0.676 121.531 122.820 -1.021 0.000 2.312 8 A HA 0.968 5.288 4.320 -0.000 0.000 0.326 8 A C -0.491 176.593 177.584 -0.832 0.000 1.172 8 A CA -0.165 51.434 52.037 -0.730 0.000 0.821 8 A CB 0.820 19.552 19.000 -0.446 0.000 1.166 8 A HN 1.269 nan 8.150 nan 0.000 0.493 9 F N -0.455 119.268 119.950 -0.379 0.000 3.043 9 F HA 0.478 5.005 4.527 -0.000 0.000 0.357 9 F C 1.568 177.297 175.800 -0.118 0.000 1.302 9 F CA -0.209 57.613 58.000 -0.296 0.000 1.069 9 F CB 0.989 39.748 39.000 -0.401 0.000 1.539 9 F HN 0.429 nan 8.300 nan 0.000 0.505 10 T N -0.506 114.158 114.554 0.183 0.000 3.037 10 T HA 0.488 4.838 4.350 -0.000 0.000 0.251 10 T C 0.265 175.101 174.700 0.227 0.000 1.079 10 T CA 0.742 62.937 62.100 0.158 0.000 1.067 10 T CB 0.175 69.134 68.868 0.151 0.000 0.948 10 T HN 0.811 nan 8.240 nan 0.000 0.496 11 G N 0.310 109.263 108.800 0.257 0.000 2.321 11 G HA2 0.522 4.482 3.960 -0.000 0.000 0.296 11 G HA3 0.522 4.482 3.960 -0.000 0.000 0.296 11 G C -2.213 172.838 174.900 0.253 0.000 1.287 11 G CA -0.940 44.354 45.100 0.323 0.000 0.846 11 G HN 0.186 nan 8.290 nan 0.000 0.508 12 I N 0.587 121.298 120.570 0.236 0.000 2.466 12 I HA 0.400 4.570 4.170 -0.000 0.000 0.289 12 I C 0.938 177.031 176.117 -0.040 0.000 1.026 12 I CA -0.779 60.578 61.300 0.095 0.000 1.078 12 I CB 2.463 40.572 38.000 0.183 0.000 1.249 12 I HN 0.608 nan 8.210 nan 0.000 0.429 13 R N 2.938 123.298 120.500 -0.233 0.000 2.123 13 R HA 0.198 4.538 4.340 -0.000 0.000 0.209 13 R C 0.284 176.476 176.300 -0.181 0.000 1.078 13 R CA 0.424 56.383 56.100 -0.236 0.000 1.028 13 R CB 0.597 30.684 30.300 -0.355 0.000 0.939 13 R HN 0.622 nan 8.270 nan 0.000 0.463 14 E N 0.610 120.649 120.200 -0.268 0.000 2.352 14 E HA 0.320 4.669 4.350 -0.000 0.000 0.280 14 E C -1.514 174.834 176.600 -0.420 0.000 0.930 14 E CA -0.482 55.735 56.400 -0.304 0.000 0.765 14 E CB 1.793 31.339 29.700 -0.257 0.000 1.219 14 E HN -0.022 nan 8.360 nan 0.000 0.434 15 I N 3.154 123.440 120.570 -0.473 0.000 2.433 15 I HA 0.377 4.547 4.170 -0.000 0.000 0.292 15 I C -0.604 175.190 176.117 -0.538 0.000 1.001 15 I CA -0.971 59.961 61.300 -0.613 0.000 1.119 15 I CB 1.807 39.356 38.000 -0.753 0.000 1.289 15 I HN 0.371 nan 8.210 nan 0.000 0.438 16 N N 7.598 125.956 118.700 -0.571 0.000 2.524 16 N HA 0.493 5.233 4.740 -0.000 0.000 0.261 16 N C -1.151 174.101 175.510 -0.430 0.000 0.998 16 N CA -0.503 52.290 53.050 -0.430 0.000 0.915 16 N CB 2.232 40.508 38.487 -0.353 0.000 1.187 16 N HN 0.321 nan 8.380 nan 0.000 0.507 17 L N -0.932 120.107 121.223 -0.307 0.000 2.271 17 L HA 0.816 5.155 4.340 -0.000 0.000 0.265 17 L C 0.235 177.053 176.870 -0.087 0.000 1.013 17 L CA -0.898 53.853 54.840 -0.149 0.000 0.820 17 L CB 1.227 43.302 42.059 0.027 0.000 1.352 17 L HN 0.137 nan 8.230 nan 0.000 0.443 18 S N -0.998 114.683 115.700 -0.032 0.000 2.569 18 S HA 0.900 5.370 4.470 -0.000 0.000 0.280 18 S C -1.782 172.857 174.600 0.065 0.000 1.111 18 S CA -0.373 57.811 58.200 -0.027 0.000 0.887 18 S CB 1.335 64.434 63.200 -0.167 0.000 1.095 18 S HN 0.919 nan 8.310 nan 0.000 0.476 19 Y N 0.609 120.954 120.300 0.075 0.000 2.641 19 Y HA 0.654 5.203 4.550 -0.000 0.000 0.333 19 Y C -1.339 174.840 175.900 0.466 0.000 1.174 19 Y CA -1.110 57.125 58.100 0.225 0.000 1.057 19 Y CB 0.715 39.281 38.460 0.177 0.000 1.322 19 Y HN 0.533 nan 8.280 nan 0.000 0.457 20 N N 1.110 120.102 118.700 0.487 0.000 2.319 20 N HA 0.328 5.068 4.740 -0.000 0.000 0.305 20 N C -0.567 175.121 175.510 0.297 0.000 1.103 20 N CA -0.717 52.477 53.050 0.239 0.000 0.815 20 N CB 2.180 40.811 38.487 0.240 0.000 1.288 20 N HN 0.808 nan 8.380 nan 0.000 0.493 21 K N 1.229 121.745 120.400 0.194 0.000 2.426 21 K HA 0.162 4.482 4.320 -0.000 0.000 0.193 21 K C 0.587 177.264 176.600 0.128 0.000 1.028 21 K CA 0.741 57.170 56.287 0.237 0.000 1.047 21 K CB 0.448 33.062 32.500 0.189 0.000 0.821 21 K HN 0.588 nan 8.250 nan 0.000 0.513 22 E N -0.459 119.796 120.200 0.093 0.000 2.490 22 E HA 0.031 4.381 4.350 -0.000 0.000 0.209 22 E C 0.778 177.379 176.600 0.001 0.000 0.971 22 E CA 0.773 57.197 56.400 0.040 0.000 0.988 22 E CB 0.765 30.483 29.700 0.031 0.000 1.029 22 E HN 0.407 nan 8.360 nan 0.000 0.496 23 T N -2.044 112.517 114.554 0.012 0.000 3.216 23 T HA 0.694 5.044 4.350 -0.000 0.000 0.167 23 T C 0.594 175.207 174.700 -0.145 0.000 0.905 23 T CA 0.236 62.236 62.100 -0.167 0.000 1.042 23 T CB 0.497 69.224 68.868 -0.234 0.000 1.787 23 T HN 0.058 nan 8.240 nan 0.000 0.355 24 A N -0.017 122.790 122.820 -0.022 0.000 3.251 24 A HA 0.726 5.045 4.320 -0.000 0.000 0.303 24 A C -1.666 176.096 177.584 0.297 0.000 1.144 24 A CA -0.929 51.158 52.037 0.083 0.000 0.606 24 A CB -0.085 18.870 19.000 -0.075 0.000 1.494 24 A HN 0.569 nan 8.150 nan 0.000 0.653 25 I N 1.264 121.969 120.570 0.225 0.000 2.371 25 I HA 0.445 4.615 4.170 -0.000 0.000 0.290 25 I C 1.233 177.311 176.117 -0.065 0.000 1.028 25 I CA 0.389 61.767 61.300 0.129 0.000 1.345 25 I CB 1.475 39.535 38.000 0.100 0.000 1.407 25 I HN 0.822 nan 8.210 nan 0.000 0.501 26 G N 5.186 113.630 108.800 -0.593 0.000 2.992 26 G HA2 0.081 4.041 3.960 -0.000 0.000 0.195 26 G HA3 0.081 4.041 3.960 -0.000 0.000 0.195 26 G C -0.046 174.560 174.900 -0.490 0.000 2.032 26 G CA -0.277 44.165 45.100 -1.096 0.000 0.831 26 G HN 0.556 nan 8.290 nan 0.000 0.647 27 D N 0.137 120.265 120.400 -0.452 0.000 2.449 27 D HA 0.259 4.899 4.640 -0.000 0.000 0.236 27 D C -1.306 174.973 176.300 -0.035 0.000 1.149 27 D CA 0.750 54.644 54.000 -0.177 0.000 0.878 27 D CB 1.618 42.329 40.800 -0.149 0.000 1.198 27 D HN -0.021 nan 8.370 nan 0.000 0.446 28 F N 1.162 120.981 119.950 -0.218 0.000 2.573 28 F HA 0.219 4.746 4.527 -0.000 0.000 0.316 28 F C -0.828 174.836 175.800 -0.228 0.000 1.148 28 F CA -0.496 57.372 58.000 -0.221 0.000 0.940 28 F CB 1.721 40.602 39.000 -0.198 0.000 1.214 28 F HN 0.113 nan 8.300 nan 0.000 0.448 29 Q N 4.651 123.999 119.800 -0.754 0.000 2.472 29 Q HA 0.689 5.029 4.340 -0.000 0.000 0.281 29 Q C -2.167 173.364 176.000 -0.781 0.000 0.997 29 Q CA -0.657 54.778 55.803 -0.614 0.000 0.828 29 Q CB 2.708 31.179 28.738 -0.445 0.000 1.443 29 Q HN 0.840 nan 8.270 nan 0.000 0.390 30 V N 1.112 120.634 119.914 -0.653 0.000 2.969 30 V HA 0.705 4.825 4.120 -0.000 0.000 0.304 30 V C -1.422 174.242 176.094 -0.717 0.000 1.192 30 V CA -0.466 61.385 62.300 -0.748 0.000 0.962 30 V CB 2.011 33.292 31.823 -0.903 0.000 1.045 30 V HN 0.576 nan 8.190 nan 0.000 0.428 31 V N 4.193 123.757 119.914 -0.583 0.000 2.348 31 V HA 0.637 4.757 4.120 -0.000 0.000 0.270 31 V C -0.309 175.508 176.094 -0.462 0.000 1.037 31 V CA -0.418 61.621 62.300 -0.435 0.000 0.872 31 V CB -0.005 31.638 31.823 -0.300 0.000 1.002 31 V HN 0.831 nan 8.190 nan 0.000 0.464 32 Y N 2.643 122.776 120.300 -0.277 0.000 2.282 32 Y HA 0.522 5.072 4.550 -0.000 0.000 0.335 32 Y C 0.585 176.327 175.900 -0.262 0.000 1.335 32 Y CA -0.295 57.617 58.100 -0.314 0.000 1.529 32 Y CB 0.686 38.736 38.460 -0.683 0.000 1.429 32 Y HN 0.822 nan 8.280 nan 0.000 0.563 33 D N 0.540 120.916 120.400 -0.040 0.000 2.425 33 D HA 0.334 4.974 4.640 -0.000 0.000 0.240 33 D C -1.846 174.495 176.300 0.069 0.000 1.080 33 D CA -0.491 53.417 54.000 -0.154 0.000 0.836 33 D CB 0.788 41.291 40.800 -0.494 0.000 1.125 33 D HN 0.317 nan 8.370 nan 0.000 0.525 34 L N 4.442 125.741 121.223 0.126 0.000 2.283 34 L HA 0.468 4.808 4.340 -0.000 0.000 0.281 34 L C -0.502 176.439 176.870 0.118 0.000 1.033 34 L CA -0.169 54.768 54.840 0.161 0.000 0.848 34 L CB -0.195 41.986 42.059 0.205 0.000 1.226 34 L HN 0.642 nan 8.230 nan 0.000 0.429 35 N N 4.368 123.132 118.700 0.107 0.000 2.688 35 N HA -0.200 4.540 4.740 -0.000 0.000 0.258 35 N C 1.009 176.586 175.510 0.112 0.000 1.016 35 N CA 0.877 53.986 53.050 0.099 0.000 0.747 35 N CB -0.935 37.592 38.487 0.068 0.000 0.895 35 N HN 1.164 nan 8.380 nan 0.000 0.543 36 G N -2.207 106.683 108.800 0.150 0.000 2.268 36 G HA2 -0.327 3.633 3.960 -0.000 0.000 0.240 36 G HA3 -0.327 3.633 3.960 -0.000 0.000 0.240 36 G C 0.123 175.088 174.900 0.109 0.000 1.010 36 G CA 0.360 45.557 45.100 0.162 0.000 0.618 36 G HN 0.538 nan 8.290 nan 0.000 0.516 37 S N 2.291 118.038 115.700 0.077 0.000 2.549 37 S HA 0.670 5.140 4.470 -0.000 0.000 0.297 37 S C -2.612 172.003 174.600 0.024 0.000 1.115 37 S CA -1.058 57.173 58.200 0.051 0.000 1.059 37 S CB 2.433 65.673 63.200 0.066 0.000 1.046 37 S HN 0.192 nan 8.310 nan 0.000 0.506 38 P HA 0.205 nan 4.420 nan 0.000 0.271 38 P C -1.387 175.928 177.300 0.025 0.000 1.216 38 P CA -0.099 62.967 63.100 -0.057 0.000 0.776 38 P CB 0.187 31.831 31.700 -0.093 0.000 0.881 39 Y N 3.310 123.547 120.300 -0.104 0.000 2.363 39 Y HA 0.391 4.941 4.550 -0.000 0.000 0.325 39 Y C -0.750 175.072 175.900 -0.131 0.000 0.984 39 Y CA -1.132 56.926 58.100 -0.071 0.000 1.248 39 Y CB 1.151 39.602 38.460 -0.015 0.000 1.116 39 Y HN 0.124 nan 8.280 nan 0.000 0.470 40 V N 7.660 127.388 119.914 -0.309 0.000 2.415 40 V HA 0.540 4.660 4.120 -0.000 0.000 0.267 40 V C 0.629 176.614 176.094 -0.182 0.000 1.042 40 V CA 0.535 62.686 62.300 -0.249 0.000 1.000 40 V CB -0.232 31.439 31.823 -0.254 0.000 1.015 40 V HN 0.954 nan 8.190 nan 0.000 0.478 41 G N 4.957 113.727 108.800 -0.049 0.000 2.651 41 G HA2 0.201 4.161 3.960 -0.000 0.000 0.260 41 G HA3 0.201 4.161 3.960 -0.000 0.000 0.260 41 G C -0.250 174.605 174.900 -0.075 0.000 1.216 41 G CA -0.368 44.794 45.100 0.104 0.000 0.913 41 G HN 0.793 nan 8.290 nan 0.000 0.535 42 Q N -0.376 119.386 119.800 -0.064 0.000 2.340 42 Q HA 0.024 4.363 4.340 -0.000 0.000 0.249 42 Q C -0.341 175.275 176.000 -0.640 0.000 0.957 42 Q CA -0.514 55.131 55.803 -0.263 0.000 0.882 42 Q CB 0.587 29.239 28.738 -0.143 0.000 1.235 42 Q HN 0.484 nan 8.270 nan 0.000 0.439 43 N N 2.341 120.757 118.700 -0.474 0.000 2.442 43 N HA 0.029 4.769 4.740 -0.000 0.000 0.265 43 N C -1.340 173.868 175.510 -0.505 0.000 1.138 43 N CA 0.170 52.944 53.050 -0.461 0.000 0.956 43 N CB 0.370 38.701 38.487 -0.260 0.000 1.067 43 N HN 0.401 nan 8.380 nan 0.000 0.474 44 H N 2.671 121.604 119.070 -0.228 0.000 2.623 44 H HA 0.261 4.816 4.556 -0.000 0.000 0.299 44 H C -0.084 175.143 175.328 -0.169 0.000 1.052 44 H CA -0.436 55.462 56.048 -0.250 0.000 1.231 44 H CB 0.754 30.155 29.762 -0.602 0.000 1.389 44 H HN 0.301 nan 8.280 nan 0.000 0.469 45 K N 0.938 121.342 120.400 0.006 0.000 2.090 45 K HA 0.242 4.562 4.320 -0.000 0.000 0.249 45 K C 0.566 177.187 176.600 0.035 0.000 0.995 45 K CA -0.497 55.793 56.287 0.006 0.000 0.914 45 K CB 1.255 33.769 32.500 0.023 0.000 1.057 45 K HN 0.440 nan 8.250 nan 0.000 0.462 46 S N 0.509 116.211 115.700 0.003 0.000 2.632 46 S HA 0.188 4.658 4.470 -0.000 0.000 0.267 46 S C 0.484 175.173 174.600 0.150 0.000 1.276 46 S CA -0.473 57.707 58.200 -0.032 0.000 0.998 46 S CB 0.223 63.435 63.200 0.020 0.000 0.953 46 S HN 0.429 nan 8.310 nan 0.000 0.547 47 F N 1.736 121.655 119.950 -0.051 0.000 2.661 47 F HA 0.276 4.803 4.527 -0.000 0.000 0.298 47 F C 0.949 176.620 175.800 -0.214 0.000 1.137 47 F CA -0.339 57.621 58.000 -0.065 0.000 1.454 47 F CB -1.038 38.005 39.000 0.072 0.000 1.103 47 F HN 0.491 nan 8.300 nan 0.000 0.577 48 I N -3.032 117.456 120.570 -0.137 0.000 3.294 48 I HA 0.711 4.881 4.170 -0.000 0.000 0.311 48 I C 0.156 176.223 176.117 -0.083 0.000 1.111 48 I CA -0.812 60.325 61.300 -0.272 0.000 0.976 48 I CB 1.977 39.572 38.000 -0.675 0.000 1.260 48 I HN -0.136 nan 8.210 nan 0.000 0.474 49 T N -2.400 112.039 114.554 -0.191 0.000 2.768 49 T HA 0.724 5.074 4.350 -0.000 0.000 0.268 49 T C 0.722 175.167 174.700 -0.426 0.000 0.969 49 T CA -0.327 61.683 62.100 -0.150 0.000 1.008 49 T CB 0.920 69.733 68.868 -0.091 0.000 1.371 49 T HN 1.867 nan 8.240 nan 0.000 0.587 50 G N -0.333 108.287 108.800 -0.301 0.000 2.159 50 G HA2 -0.124 3.836 3.960 -0.000 0.000 0.227 50 G HA3 -0.124 3.836 3.960 -0.000 0.000 0.227 50 G C -0.206 174.463 174.900 -0.384 0.000 0.986 50 G CA -0.306 44.584 45.100 -0.349 0.000 0.651 50 G HN 0.630 nan 8.290 nan 0.000 0.523 51 F N 1.149 121.051 119.950 -0.080 0.000 2.370 51 F HA 0.648 5.175 4.527 -0.000 0.000 0.319 51 F C 1.068 176.753 175.800 -0.192 0.000 1.129 51 F CA -0.139 57.786 58.000 -0.126 0.000 1.109 51 F CB 1.241 40.197 39.000 -0.074 0.000 1.262 51 F HN -0.083 nan 8.300 nan 0.000 0.534 52 T N 4.045 118.522 114.554 -0.129 0.000 2.758 52 T HA 0.319 4.669 4.350 -0.000 0.000 0.285 52 T C -2.609 171.992 174.700 -0.166 0.000 0.981 52 T CA -1.368 60.591 62.100 -0.235 0.000 0.965 52 T CB 1.199 69.801 68.868 -0.444 0.000 0.927 52 T HN 0.231 nan 8.240 nan 0.000 0.448 53 P HA 0.431 nan 4.420 nan 0.000 0.279 53 P C -1.103 176.172 177.300 -0.042 0.000 1.239 53 P CA -0.416 62.654 63.100 -0.049 0.000 0.789 53 P CB 1.106 32.773 31.700 -0.054 0.000 0.933 54 V N 3.095 122.947 119.914 -0.103 0.000 2.760 54 V HA 0.402 4.522 4.120 -0.000 0.000 0.309 54 V C -0.013 175.953 176.094 -0.213 0.000 1.077 54 V CA -0.639 61.558 62.300 -0.172 0.000 0.910 54 V CB 2.288 33.848 31.823 -0.438 0.000 1.008 54 V HN 0.539 nan 8.190 nan 0.000 0.424 55 K N 4.636 124.933 120.400 -0.172 0.000 2.323 55 K HA 0.689 5.009 4.320 -0.000 0.000 0.259 55 K C -1.434 175.041 176.600 -0.208 0.000 0.947 55 K CA -0.618 55.549 56.287 -0.200 0.000 0.819 55 K CB 1.487 33.897 32.500 -0.151 0.000 1.109 55 K HN 0.690 nan 8.250 nan 0.000 0.429 56 I N 3.441 123.825 120.570 -0.309 0.000 2.371 56 I HA 0.143 4.313 4.170 -0.000 0.000 0.282 56 I C -0.566 175.323 176.117 -0.380 0.000 1.031 56 I CA -0.567 60.478 61.300 -0.424 0.000 1.180 56 I CB 1.782 39.421 38.000 -0.601 0.000 1.336 56 I HN 0.465 nan 8.210 nan 0.000 0.467 57 S N 6.740 122.284 115.700 -0.260 0.000 2.438 57 S HA 0.516 4.986 4.470 -0.000 0.000 0.293 57 S C -0.255 174.274 174.600 -0.120 0.000 1.141 57 S CA -0.557 57.544 58.200 -0.166 0.000 1.080 57 S CB 0.978 64.126 63.200 -0.087 0.000 0.978 57 S HN 0.238 nan 8.310 nan 0.000 0.479 58 L N 2.713 123.884 121.223 -0.087 0.000 2.357 58 L HA 0.377 4.717 4.340 -0.000 0.000 0.273 58 L C 0.645 177.574 176.870 0.099 0.000 1.080 58 L CA -0.409 54.444 54.840 0.021 0.000 0.803 58 L CB 0.790 42.881 42.059 0.053 0.000 1.174 58 L HN 0.516 nan 8.230 nan 0.000 0.443 59 D N 2.111 122.585 120.400 0.123 0.000 2.608 59 D HA -0.031 4.609 4.640 -0.000 0.000 0.224 59 D C 1.216 177.617 176.300 0.168 0.000 1.123 59 D CA -0.102 53.971 54.000 0.122 0.000 1.030 59 D CB -0.349 40.505 40.800 0.092 0.000 1.093 59 D HN 0.297 nan 8.370 nan 0.000 0.497 60 F N 3.676 123.655 119.950 0.048 0.000 2.770 60 F HA -0.393 4.134 4.527 -0.000 0.000 0.293 60 F C -1.022 174.842 175.800 0.107 0.000 1.306 60 F CA 2.296 60.336 58.000 0.068 0.000 1.430 60 F CB -1.963 37.066 39.000 0.049 0.000 0.795 60 F HN 0.268 nan 8.300 nan 0.000 0.591 61 P HA -0.176 nan 4.420 nan 0.000 0.213 61 P C 1.991 179.170 177.300 -0.202 0.000 1.170 61 P CA 3.219 65.865 63.100 -0.758 0.000 0.902 61 P CB -0.487 30.905 31.700 -0.513 0.000 0.789 62 S N -1.499 114.165 115.700 -0.060 0.000 2.423 62 S HA -0.117 4.353 4.470 -0.000 0.000 0.231 62 S C 0.929 175.613 174.600 0.140 0.000 1.014 62 S CA 0.527 58.764 58.200 0.062 0.000 0.965 62 S CB -0.802 62.419 63.200 0.036 0.000 0.785 62 S HN 0.215 nan 8.310 nan 0.000 0.495 63 E N 0.418 120.691 120.200 0.122 0.000 2.151 63 E HA 0.510 4.860 4.350 -0.000 0.000 0.275 63 E C -1.443 175.270 176.600 0.188 0.000 0.936 63 E CA -1.035 55.410 56.400 0.076 0.000 0.777 63 E CB 0.979 30.730 29.700 0.086 0.000 1.108 63 E HN 0.549 nan 8.360 nan 0.000 0.401 64 Y N 1.530 121.905 120.300 0.126 0.000 2.597 64 Y HA 0.501 5.051 4.550 -0.000 0.000 0.340 64 Y C -0.731 175.275 175.900 0.177 0.000 1.097 64 Y CA -1.386 56.808 58.100 0.156 0.000 1.037 64 Y CB 0.429 38.967 38.460 0.130 0.000 1.305 64 Y HN 0.285 nan 8.280 nan 0.000 0.463 65 I N 2.899 123.647 120.570 0.296 0.000 2.634 65 I HA 0.109 4.279 4.170 -0.000 0.000 0.284 65 I C 0.545 176.828 176.117 0.276 0.000 1.124 65 I CA 0.372 61.838 61.300 0.277 0.000 1.417 65 I CB 0.920 39.149 38.000 0.382 0.000 1.396 65 I HN 0.844 nan 8.210 nan 0.000 0.571 66 M N 3.832 123.546 119.600 0.190 0.000 2.279 66 M HA 0.247 4.727 4.480 -0.000 0.000 0.299 66 M C -0.025 176.371 176.300 0.161 0.000 0.970 66 M CA 0.289 55.695 55.300 0.176 0.000 1.065 66 M CB 0.813 33.466 32.600 0.089 0.000 1.669 66 M HN 0.576 nan 8.290 nan 0.000 0.582 67 E N 0.630 120.935 120.200 0.176 0.000 2.481 67 E HA 0.369 4.719 4.350 -0.000 0.000 0.301 67 E C -1.838 174.852 176.600 0.149 0.000 0.948 67 E CA -0.421 56.063 56.400 0.141 0.000 0.804 67 E CB 2.252 31.998 29.700 0.076 0.000 1.265 67 E HN -0.101 nan 8.360 nan 0.000 0.406 68 V N 2.986 122.989 119.914 0.149 0.000 2.448 68 V HA 0.621 4.741 4.120 -0.000 0.000 0.295 68 V C -0.259 175.831 176.094 -0.007 0.000 1.025 68 V CA -0.435 61.912 62.300 0.080 0.000 0.859 68 V CB 1.678 33.670 31.823 0.283 0.000 0.988 68 V HN 0.673 nan 8.190 nan 0.000 0.431 69 S N 1.834 117.400 115.700 -0.223 0.000 2.667 69 S HA 1.010 5.480 4.470 -0.000 0.000 0.292 69 S C 0.106 174.291 174.600 -0.692 0.000 1.126 69 S CA -0.015 57.905 58.200 -0.467 0.000 0.881 69 S CB 2.209 65.201 63.200 -0.346 0.000 1.132 69 S HN 1.301 nan 8.310 nan 0.000 0.492 70 G N 0.050 108.175 108.800 -1.124 0.000 2.325 70 G HA2 0.489 4.449 3.960 -0.000 0.000 0.295 70 G HA3 0.489 4.449 3.960 -0.000 0.000 0.295 70 G C -2.648 171.751 174.900 -0.835 0.000 1.274 70 G CA -0.555 44.083 45.100 -0.769 0.000 0.857 70 G HN 0.473 nan 8.290 nan 0.000 0.499 71 Y N -0.121 120.112 120.300 -0.113 0.000 2.492 71 Y HA 0.675 5.225 4.550 -0.000 0.000 0.346 71 Y C 0.491 176.543 175.900 0.254 0.000 0.997 71 Y CA -0.232 57.911 58.100 0.072 0.000 1.025 71 Y CB 2.808 41.273 38.460 0.009 0.000 1.263 71 Y HN 0.766 nan 8.280 nan 0.000 0.454 72 T N -0.494 114.302 114.554 0.403 0.000 2.885 72 T HA 0.958 5.308 4.350 -0.000 0.000 0.285 72 T C -0.136 174.693 174.700 0.215 0.000 1.019 72 T CA -0.581 61.696 62.100 0.295 0.000 1.010 72 T CB 1.864 70.869 68.868 0.228 0.000 1.022 72 T HN 1.027 nan 8.240 nan 0.000 0.466 73 G N 0.986 109.878 108.800 0.153 0.000 2.559 73 G HA2 0.459 4.419 3.960 -0.000 0.000 0.291 73 G HA3 0.459 4.419 3.960 -0.000 0.000 0.291 73 G C -1.721 173.218 174.900 0.066 0.000 1.424 73 G CA -1.121 44.038 45.100 0.099 0.000 0.786 73 G HN 0.768 nan 8.290 nan 0.000 0.485 74 N N -0.552 118.172 118.700 0.039 0.000 2.408 74 N HA 0.454 5.194 4.740 -0.000 0.000 0.257 74 N C -0.700 174.798 175.510 -0.020 0.000 1.064 74 N CA -0.005 53.062 53.050 0.028 0.000 0.952 74 N CB 1.685 40.183 38.487 0.017 0.000 1.093 74 N HN 0.498 nan 8.380 nan 0.000 0.490 75 V N 3.306 123.199 119.914 -0.035 0.000 2.443 75 V HA 0.423 4.543 4.120 -0.000 0.000 0.293 75 V C 0.211 176.304 176.094 -0.001 0.000 1.021 75 V CA -0.288 61.907 62.300 -0.175 0.000 0.848 75 V CB 0.987 32.473 31.823 -0.561 0.000 0.998 75 V HN 0.841 nan 8.190 nan 0.000 0.424 76 S N 4.768 120.498 115.700 0.051 0.000 3.641 76 S HA -0.146 4.324 4.470 -0.000 0.000 0.346 76 S C 1.456 176.106 174.600 0.083 0.000 1.074 76 S CA 1.722 60.025 58.200 0.172 0.000 1.026 76 S CB -1.403 62.046 63.200 0.416 0.000 0.908 76 S HN 2.946 nan 8.310 nan 0.000 0.479 77 G N -1.196 107.596 108.800 -0.014 0.000 2.199 77 G HA2 -0.313 3.647 3.960 -0.000 0.000 0.254 77 G HA3 -0.313 3.647 3.960 -0.000 0.000 0.254 77 G C -0.175 174.583 174.900 -0.237 0.000 0.982 77 G CA 0.451 45.455 45.100 -0.161 0.000 0.632 77 G HN 0.906 nan 8.290 nan 0.000 0.529 78 Y N -0.231 120.130 120.300 0.101 0.000 2.341 78 Y HA 0.570 5.120 4.550 -0.000 0.000 0.337 78 Y C 0.614 176.576 175.900 0.102 0.000 1.014 78 Y CA -0.629 57.544 58.100 0.121 0.000 1.111 78 Y CB 2.023 40.604 38.460 0.201 0.000 1.194 78 Y HN 0.229 nan 8.280 nan 0.000 0.462 79 V N 6.698 126.755 119.914 0.240 0.000 2.488 79 V HA 0.644 4.763 4.120 -0.000 0.000 0.277 79 V C -0.394 175.823 176.094 0.205 0.000 1.046 79 V CA -0.040 62.363 62.300 0.172 0.000 0.986 79 V CB 0.073 31.970 31.823 0.124 0.000 0.989 79 V HN 0.683 nan 8.190 nan 0.000 0.475 80 V N 4.810 124.831 119.914 0.179 0.000 3.103 80 V HA 0.691 4.811 4.120 -0.000 0.000 0.311 80 V C -0.526 175.681 176.094 0.189 0.000 1.322 80 V CA -0.777 61.639 62.300 0.193 0.000 1.063 80 V CB 1.827 33.783 31.823 0.222 0.000 1.090 80 V HN 0.555 nan 8.190 nan 0.000 0.462 81 V N 1.989 122.029 119.914 0.210 0.000 2.353 81 V HA 0.441 4.561 4.120 -0.000 0.000 0.264 81 V C 1.288 177.503 176.094 0.202 0.000 1.049 81 V CA -0.121 62.335 62.300 0.260 0.000 0.896 81 V CB 0.246 32.244 31.823 0.291 0.000 1.025 81 V HN 0.891 nan 8.190 nan 0.000 0.475 82 R N 2.509 123.128 120.500 0.199 0.000 2.140 82 R HA 0.103 4.443 4.340 -0.000 0.000 0.213 82 R C 0.830 177.215 176.300 0.142 0.000 1.059 82 R CA 0.832 57.011 56.100 0.132 0.000 1.000 82 R CB 0.285 30.633 30.300 0.080 0.000 0.910 82 R HN 0.712 nan 8.270 nan 0.000 0.455 83 S N -0.191 115.617 115.700 0.179 0.000 2.595 83 S HA 0.621 5.091 4.470 -0.000 0.000 0.281 83 S C -1.224 173.424 174.600 0.080 0.000 1.117 83 S CA -0.931 57.341 58.200 0.120 0.000 0.873 83 S CB 2.188 65.457 63.200 0.114 0.000 1.108 83 S HN -0.032 nan 8.310 nan 0.000 0.477 84 L N 1.529 122.763 121.223 0.019 0.000 2.482 84 L HA 0.807 5.147 4.340 -0.000 0.000 0.263 84 L C -0.679 176.102 176.870 -0.147 0.000 0.957 84 L CA 0.232 55.018 54.840 -0.090 0.000 0.836 84 L CB 2.202 44.250 42.059 -0.018 0.000 1.324 84 L HN 1.149 nan 8.230 nan 0.000 0.406 85 T N 2.314 116.659 114.554 -0.348 0.000 2.971 85 T HA 0.689 5.039 4.350 -0.000 0.000 0.304 85 T C -1.416 173.076 174.700 -0.347 0.000 1.038 85 T CA -0.251 61.696 62.100 -0.255 0.000 1.007 85 T CB 0.420 69.166 68.868 -0.203 0.000 1.055 85 T HN 0.162 nan 8.240 nan 0.000 0.451 86 F N 3.401 123.458 119.950 0.180 0.000 2.426 86 F HA 0.628 5.155 4.527 -0.000 0.000 0.348 86 F C 0.252 176.189 175.800 0.228 0.000 1.124 86 F CA -0.997 57.144 58.000 0.234 0.000 1.008 86 F CB 1.993 41.163 39.000 0.284 0.000 1.139 86 F HN 0.451 nan 8.300 nan 0.000 0.452 87 K N 2.839 123.408 120.400 0.281 0.000 2.293 87 K HA 0.454 4.774 4.320 -0.000 0.000 0.267 87 K C -0.226 176.476 176.600 0.171 0.000 1.010 87 K CA -0.328 56.057 56.287 0.164 0.000 0.875 87 K CB 0.838 33.379 32.500 0.067 0.000 1.106 87 K HN 0.706 nan 8.250 nan 0.000 0.450 88 T N 0.450 115.091 114.554 0.144 0.000 2.910 88 T HA 0.255 4.605 4.350 -0.000 0.000 0.279 88 T C 1.020 175.674 174.700 -0.077 0.000 0.989 88 T CA -0.540 61.593 62.100 0.055 0.000 0.968 88 T CB 0.699 69.649 68.868 0.136 0.000 1.135 88 T HN 0.595 nan 8.240 nan 0.000 0.562 89 N N 0.122 118.673 118.700 -0.249 0.000 2.573 89 N HA -0.051 4.689 4.740 -0.000 0.000 0.187 89 N C 0.971 176.409 175.510 -0.119 0.000 1.107 89 N CA 0.630 53.542 53.050 -0.231 0.000 0.918 89 N CB -0.170 38.067 38.487 -0.418 0.000 0.966 89 N HN 0.684 nan 8.380 nan 0.000 0.448 90 K N -0.904 119.446 120.400 -0.083 0.000 2.424 90 K HA 0.211 4.531 4.320 -0.000 0.000 0.198 90 K C 0.383 176.945 176.600 -0.064 0.000 1.190 90 K CA 0.102 56.361 56.287 -0.047 0.000 0.935 90 K CB 1.163 33.657 32.500 -0.011 0.000 1.087 90 K HN 0.062 nan 8.250 nan 0.000 0.524 91 K N 0.303 120.647 120.400 -0.093 0.000 2.533 91 K HA 0.274 4.594 4.320 -0.000 0.000 0.284 91 K C -1.604 174.822 176.600 -0.290 0.000 1.025 91 K CA -0.494 55.656 56.287 -0.227 0.000 0.900 91 K CB 2.466 34.748 32.500 -0.362 0.000 1.519 91 K HN -0.230 nan 8.250 nan 0.000 0.432 92 T N 1.946 116.278 114.554 -0.371 0.000 2.809 92 T HA 0.343 4.693 4.350 -0.000 0.000 0.284 92 T C -1.320 173.137 174.700 -0.406 0.000 0.992 92 T CA -0.326 61.617 62.100 -0.261 0.000 0.957 92 T CB 0.188 68.968 68.868 -0.147 0.000 0.942 92 T HN 0.314 nan 8.240 nan 0.000 0.439 93 Y N 2.451 122.798 120.300 0.078 0.000 2.632 93 Y HA 0.390 4.940 4.550 -0.000 0.000 0.336 93 Y C 1.633 177.446 175.900 -0.144 0.000 1.237 93 Y CA -0.616 57.547 58.100 0.106 0.000 1.595 93 Y CB -0.389 38.255 38.460 0.307 0.000 1.508 93 Y HN 0.904 nan 8.280 nan 0.000 0.480 94 G N 4.955 113.630 108.800 -0.208 0.000 2.754 94 G HA2 -0.153 3.807 3.960 -0.000 0.000 0.228 94 G HA3 -0.153 3.807 3.960 -0.000 0.000 0.228 94 G C -2.282 172.172 174.900 -0.743 0.000 1.016 94 G CA -1.088 43.793 45.100 -0.365 0.000 0.898 94 G HN 0.390 nan 8.290 nan 0.000 0.463 95 P HA 0.029 nan 4.420 nan 0.000 0.262 95 P C -1.058 175.859 177.300 -0.638 0.000 1.182 95 P CA 0.564 63.382 63.100 -0.471 0.000 0.761 95 P CB 0.266 31.829 31.700 -0.227 0.000 0.795 96 Y N 1.865 122.023 120.300 -0.238 0.000 2.393 96 Y HA 0.600 5.150 4.550 -0.000 0.000 0.341 96 Y C 1.383 177.020 175.900 -0.439 0.000 0.988 96 Y CA 0.398 58.136 58.100 -0.602 0.000 1.078 96 Y CB 1.738 39.866 38.460 -0.553 0.000 1.203 96 Y HN 0.888 nan 8.280 nan 0.000 0.453 97 G N 0.360 108.950 108.800 -0.349 0.000 2.482 97 G HA2 -0.085 3.875 3.960 -0.000 0.000 0.214 97 G HA3 -0.085 3.875 3.960 -0.000 0.000 0.214 97 G C -1.764 173.176 174.900 0.068 0.000 1.271 97 G CA -0.667 44.497 45.100 0.107 0.000 0.944 97 G HN 0.642 nan 8.290 nan 0.000 0.568 98 V N 1.326 121.270 119.914 0.049 0.000 2.370 98 V HA 0.574 4.694 4.120 -0.000 0.000 0.283 98 V C 0.922 176.934 176.094 -0.136 0.000 1.023 98 V CA 0.342 62.623 62.300 -0.030 0.000 0.857 98 V CB 1.276 33.082 31.823 -0.029 0.000 0.985 98 V HN 1.443 nan 8.190 nan 0.000 0.443 99 T N 0.586 114.984 114.554 -0.260 0.000 3.766 99 T HA 0.438 4.787 4.350 -0.000 0.000 0.327 99 T C 0.031 174.159 174.700 -0.954 0.000 1.595 99 T CA -0.292 61.411 62.100 -0.662 0.000 1.204 99 T CB 0.099 68.718 68.868 -0.416 0.000 1.245 99 T HN 0.527 nan 8.240 nan 0.000 0.875 100 S N 0.968 116.182 115.700 -0.810 0.000 2.566 100 S HA 0.788 5.258 4.470 -0.000 0.000 0.273 100 S C 0.035 174.528 174.600 -0.178 0.000 1.157 100 S CA 0.357 58.285 58.200 -0.452 0.000 0.938 100 S CB 1.028 64.096 63.200 -0.220 0.000 1.087 100 S HN 1.456 nan 8.310 nan 0.000 0.474 101 G N 2.079 110.889 108.800 0.017 0.000 2.250 101 G HA2 0.127 4.087 3.960 -0.000 0.000 0.252 101 G HA3 0.127 4.087 3.960 -0.000 0.000 0.252 101 G C -0.635 174.448 174.900 0.306 0.000 1.325 101 G CA -0.054 45.150 45.100 0.174 0.000 1.091 101 G HN 1.444 nan 8.290 nan 0.000 0.476 102 T N 1.215 115.926 114.554 0.262 0.000 2.767 102 T HA 0.713 5.063 4.350 -0.000 0.000 0.288 102 T C -2.321 172.446 174.700 0.111 0.000 0.963 102 T CA -1.192 61.017 62.100 0.182 0.000 1.019 102 T CB 2.167 71.101 68.868 0.110 0.000 0.923 102 T HN 0.578 nan 8.240 nan 0.000 0.468 103 P HA 0.451 nan 4.420 nan 0.000 0.274 103 P C -0.947 176.259 177.300 -0.157 0.000 1.237 103 P CA -0.484 62.295 63.100 -0.535 0.000 0.793 103 P CB 0.498 31.870 31.700 -0.546 0.000 0.977 104 F N -0.953 118.834 119.950 -0.271 0.000 2.654 104 F HA 0.662 5.189 4.527 -0.000 0.000 0.308 104 F C -1.503 174.219 175.800 -0.131 0.000 1.108 104 F CA -1.015 56.897 58.000 -0.146 0.000 0.957 104 F CB 1.755 40.697 39.000 -0.097 0.000 1.309 104 F HN 0.395 nan 8.300 nan 0.000 0.446 105 N N 2.312 121.084 118.700 0.120 0.000 2.504 105 N HA 0.531 5.271 4.740 -0.000 0.000 0.268 105 N C -2.605 172.979 175.510 0.123 0.000 1.184 105 N CA -0.598 52.469 53.050 0.029 0.000 0.875 105 N CB 2.290 40.724 38.487 -0.089 0.000 1.630 105 N HN 1.033 nan 8.380 nan 0.000 0.486 106 L N 1.468 122.769 121.223 0.131 0.000 2.442 106 L HA 0.615 4.954 4.340 -0.000 0.000 0.261 106 L C -2.936 173.999 176.870 0.107 0.000 1.000 106 L CA -1.209 53.704 54.840 0.122 0.000 0.882 106 L CB 1.573 43.728 42.059 0.159 0.000 1.207 106 L HN 0.426 nan 8.230 nan 0.000 0.443 107 P HA 0.491 nan 4.420 nan 0.000 0.292 107 P C -0.938 176.414 177.300 0.087 0.000 1.283 107 P CA -0.432 62.716 63.100 0.080 0.000 0.835 107 P CB 1.345 33.076 31.700 0.052 0.000 1.017 108 I N -1.123 119.513 120.570 0.109 0.000 2.336 108 I HA 0.469 4.639 4.170 -0.000 0.000 0.292 108 I C 0.967 177.143 176.117 0.098 0.000 0.991 108 I CA -0.180 61.183 61.300 0.105 0.000 1.227 108 I CB 1.725 39.805 38.000 0.133 0.000 1.366 108 I HN 0.335 nan 8.210 nan 0.000 0.466 109 E N 3.932 124.176 120.200 0.073 0.000 2.075 109 E HA 0.013 4.363 4.350 -0.000 0.000 0.190 109 E C -0.029 176.611 176.600 0.067 0.000 0.969 109 E CA 0.397 56.836 56.400 0.065 0.000 0.815 109 E CB 0.373 30.100 29.700 0.045 0.000 0.776 109 E HN 0.778 nan 8.360 nan 0.000 0.457 110 N N -0.568 118.164 118.700 0.054 0.000 2.430 110 N HA 0.448 5.188 4.740 -0.000 0.000 0.290 110 N C -0.909 174.624 175.510 0.037 0.000 1.063 110 N CA 0.501 53.575 53.050 0.040 0.000 0.883 110 N CB 1.931 40.433 38.487 0.025 0.000 1.465 110 N HN 0.296 nan 8.380 nan 0.000 0.493 111 G N 0.722 109.540 108.800 0.031 0.000 2.340 111 G HA2 0.314 4.274 3.960 -0.000 0.000 0.282 111 G HA3 0.314 4.274 3.960 -0.000 0.000 0.282 111 G C -2.512 172.415 174.900 0.045 0.000 1.312 111 G CA -0.763 44.356 45.100 0.032 0.000 0.942 111 G HN 0.584 nan 8.290 nan 0.000 0.495 112 L N -0.289 120.974 121.223 0.067 0.000 2.545 112 L HA 0.663 5.003 4.340 -0.000 0.000 0.258 112 L C -0.226 176.721 176.870 0.129 0.000 0.942 112 L CA -0.580 54.322 54.840 0.104 0.000 0.855 112 L CB 1.895 43.994 42.059 0.066 0.000 1.374 112 L HN 0.682 nan 8.230 nan 0.000 0.411 113 I N 3.703 124.377 120.570 0.173 0.000 2.496 113 I HA 0.198 4.367 4.170 -0.000 0.000 0.285 113 I C 0.658 176.864 176.117 0.147 0.000 1.080 113 I CA 0.150 61.531 61.300 0.134 0.000 1.404 113 I CB 1.155 39.252 38.000 0.163 0.000 1.403 113 I HN 0.353 nan 8.210 nan 0.000 0.539 114 V N 5.153 125.136 119.914 0.115 0.000 3.382 114 V HA 0.488 4.608 4.120 -0.000 0.000 0.296 114 V C 0.323 176.502 176.094 0.141 0.000 1.529 114 V CA 0.456 62.850 62.300 0.157 0.000 1.048 114 V CB 0.691 32.583 31.823 0.116 0.000 0.878 114 V HN 0.949 nan 8.190 nan 0.000 0.442 115 G N -0.478 108.378 108.800 0.093 0.000 2.489 115 G HA2 0.519 4.479 3.960 -0.000 0.000 0.291 115 G HA3 0.519 4.479 3.960 -0.000 0.000 0.291 115 G C -1.905 173.076 174.900 0.134 0.000 1.487 115 G CA -0.454 44.730 45.100 0.139 0.000 0.795 115 G HN -0.052 nan 8.290 nan 0.000 0.513 116 F N 0.231 120.561 119.950 0.633 0.000 2.588 116 F HA 0.798 5.325 4.527 -0.000 0.000 0.314 116 F C 0.275 176.387 175.800 0.520 0.000 1.069 116 F CA -0.707 57.684 58.000 0.652 0.000 0.931 116 F CB 3.093 42.582 39.000 0.815 0.000 1.260 116 F HN 0.666 nan 8.300 nan 0.000 0.465 117 K N 0.712 121.355 120.400 0.405 0.000 2.551 117 K HA 0.926 5.245 4.320 -0.000 0.000 0.269 117 K C -1.012 175.285 176.600 -0.506 0.000 0.949 117 K CA -0.920 55.284 56.287 -0.138 0.000 0.849 117 K CB 2.509 35.066 32.500 0.096 0.000 1.411 117 K HN 0.861 nan 8.250 nan 0.000 0.432 118 G N 0.176 108.277 108.800 -1.165 0.000 2.512 118 G HA2 0.436 4.395 3.960 -0.000 0.000 0.186 118 G HA3 0.436 4.395 3.960 -0.000 0.000 0.186 118 G C -1.616 172.908 174.900 -0.627 0.000 1.189 118 G CA -0.082 44.630 45.100 -0.648 0.000 0.994 118 G HN 0.780 nan 8.290 nan 0.000 0.506 119 S N -1.103 114.290 115.700 -0.513 0.000 2.542 119 S HA 0.703 5.173 4.470 -0.000 0.000 0.276 119 S C -1.865 172.632 174.600 -0.171 0.000 1.148 119 S CA -0.612 57.377 58.200 -0.351 0.000 0.886 119 S CB 1.175 63.872 63.200 -0.840 0.000 1.109 119 S HN 0.804 nan 8.310 nan 0.000 0.458 120 I N 3.643 124.165 120.570 -0.079 0.000 2.548 120 I HA 0.518 4.687 4.170 -0.000 0.000 0.287 120 I C 0.759 176.592 176.117 -0.474 0.000 1.103 120 I CA -0.667 60.528 61.300 -0.176 0.000 1.049 120 I CB 1.955 39.904 38.000 -0.085 0.000 1.232 120 I HN 0.798 nan 8.210 nan 0.000 0.429 121 G N 3.434 111.851 108.800 -0.638 0.000 3.157 121 G HA2 0.081 4.041 3.960 -0.000 0.000 0.206 121 G HA3 0.081 4.041 3.960 -0.000 0.000 0.206 121 G C 0.373 174.672 174.900 -1.001 0.000 1.903 121 G CA 0.411 44.759 45.100 -1.254 0.000 0.771 121 G HN 0.413 nan 8.290 nan 0.000 0.750 122 Y N -0.492 119.255 120.300 -0.920 0.000 2.337 122 Y HA 0.228 4.778 4.550 -0.000 0.000 0.293 122 Y C 0.807 176.137 175.900 -0.951 0.000 1.123 122 Y CA -0.376 57.122 58.100 -1.003 0.000 1.201 122 Y CB 0.155 37.637 38.460 -1.630 0.000 1.011 122 Y HN 0.170 nan 8.280 nan 0.000 0.545 123 W N -1.630 119.693 121.300 0.038 0.000 3.017 123 W HA 0.368 5.028 4.660 -0.000 0.000 0.341 123 W C -0.999 175.465 176.519 -0.092 0.000 1.180 123 W CA -1.757 55.594 57.345 0.010 0.000 1.097 123 W CB 0.593 30.116 29.460 0.105 0.000 1.468 123 W HN -0.468 nan 8.180 nan 0.000 0.584 124 L N 3.033 124.349 121.223 0.156 0.000 2.485 124 L HA 0.075 4.415 4.340 -0.000 0.000 0.279 124 L C 1.053 177.963 176.870 0.066 0.000 1.124 124 L CA 0.774 55.640 54.840 0.043 0.000 0.888 124 L CB -0.287 41.775 42.059 0.005 0.000 1.217 124 L HN 0.221 nan 8.230 nan 0.000 0.464 125 D N 4.326 124.691 120.400 -0.059 0.000 2.084 125 D HA -0.106 4.534 4.640 -0.000 0.000 0.194 125 D C -0.239 176.092 176.300 0.052 0.000 0.990 125 D CA 2.003 55.974 54.000 -0.049 0.000 0.826 125 D CB -0.065 40.596 40.800 -0.231 0.000 0.971 125 D HN 0.601 nan 8.370 nan 0.000 0.453 126 Y N -1.582 118.774 120.300 0.094 0.000 2.713 126 Y HA 0.500 5.050 4.550 -0.000 0.000 0.335 126 Y C -1.424 174.552 175.900 0.126 0.000 1.222 126 Y CA -2.344 55.798 58.100 0.069 0.000 1.061 126 Y CB 0.439 38.876 38.460 -0.038 0.000 1.314 126 Y HN -0.105 nan 8.280 nan 0.000 0.453 127 F N -0.959 119.088 119.950 0.162 0.000 2.668 127 F HA 0.927 5.454 4.527 -0.000 0.000 0.309 127 F C -1.440 174.385 175.800 0.040 0.000 1.117 127 F CA -1.157 56.881 58.000 0.063 0.000 0.951 127 F CB 1.815 40.815 39.000 0.001 0.000 1.323 127 F HN 0.587 nan 8.300 nan 0.000 0.451 128 S N 1.760 117.468 115.700 0.015 0.000 2.627 128 S HA 0.829 5.299 4.470 -0.000 0.000 0.283 128 S C -1.135 173.519 174.600 0.089 0.000 1.127 128 S CA -0.940 57.178 58.200 -0.138 0.000 0.863 128 S CB 2.012 65.105 63.200 -0.178 0.000 1.121 128 S HN 0.685 nan 8.310 nan 0.000 0.479 129 M N 1.837 121.423 119.600 -0.022 0.000 2.464 129 M HA 0.481 4.960 4.480 -0.000 0.000 0.308 129 M C -1.777 174.501 176.300 -0.036 0.000 1.127 129 M CA -0.540 54.761 55.300 0.003 0.000 0.913 129 M CB 1.577 34.177 32.600 0.001 0.000 1.689 129 M HN 0.559 nan 8.290 nan 0.000 0.445 130 Y N 2.095 122.343 120.300 -0.087 0.000 2.304 130 Y HA 0.503 5.053 4.550 -0.000 0.000 0.328 130 Y C -0.536 175.339 175.900 -0.041 0.000 1.123 130 Y CA -0.377 57.693 58.100 -0.051 0.000 1.218 130 Y CB 0.720 39.157 38.460 -0.038 0.000 1.207 130 Y HN 0.421 nan 8.280 nan 0.000 0.495 131 L N 2.540 123.824 121.223 0.101 0.000 2.341 131 L HA 0.615 4.955 4.340 -0.000 0.000 0.278 131 L C -0.256 176.655 176.870 0.069 0.000 1.005 131 L CA -0.287 54.596 54.840 0.072 0.000 0.818 131 L CB 1.845 43.925 42.059 0.036 0.000 1.259 131 L HN 0.638 nan 8.230 nan 0.000 0.418 132 S N 2.212 117.951 115.700 0.065 0.000 2.651 132 S HA 0.792 5.262 4.470 -0.000 0.000 0.279 132 S C -1.132 173.488 174.600 0.033 0.000 1.148 132 S CA -0.427 57.800 58.200 0.046 0.000 0.837 132 S CB 1.301 64.528 63.200 0.046 0.000 1.138 132 S HN 0.428 nan 8.310 nan 0.000 0.478 133 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 54.843 54.840 0.004 0.000 0.813 133 L CB 0.000 42.060 42.059 0.001 0.000 0.961 133 L HN 0.000 nan 8.230 nan 0.000 0.502