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 1vp0_1_N DATA FIRST_RESID 8 DATA SEQUENCE TKFRKQFRGR MTGDAKGGDY VAFGDYGLIA MEPAWIKSNQ IEACRIVMSR DATA SEQUENCE HFRRGGKIYI RIFPDKPVTK KPAETRMGKG KGAVEYWVSV VKPGRVMFEV DATA SEQUENCE AGVTEEQAKE AFRLAGHKLP IQTK 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 8 T HA 0.000 nan 4.350 nan 0.000 0.228 8 T C 0.000 174.817 174.700 0.195 0.000 1.109 8 T CA 0.000 62.172 62.100 0.120 0.000 1.349 8 T CB 0.000 68.891 68.868 0.038 0.000 0.612 9 K N 0.046 120.632 120.400 0.311 0.000 2.550 9 K HA 0.678 4.998 4.320 0.000 0.000 0.225 9 K C -0.189 176.791 176.600 0.632 0.000 1.361 9 K CA -0.138 56.472 56.287 0.537 0.000 0.801 9 K CB 0.241 32.949 32.500 0.346 0.000 1.698 9 K HN 0.175 nan 8.250 nan 0.000 0.411 10 F N 0.834 120.929 119.950 0.241 0.000 2.544 10 F HA 0.422 4.949 4.527 -0.000 0.000 0.378 10 F C 0.902 176.787 175.800 0.141 0.000 1.112 10 F CA -0.932 57.163 58.000 0.158 0.000 1.115 10 F CB 1.123 40.201 39.000 0.130 0.000 1.436 10 F HN -0.167 nan 8.300 nan 0.000 0.496 11 R N -0.075 120.599 120.500 0.290 0.000 2.517 11 R HA 0.261 4.601 4.340 0.000 0.000 0.265 11 R C 0.523 176.936 176.300 0.188 0.000 0.921 11 R CA 0.142 56.354 56.100 0.187 0.000 1.054 11 R CB 0.844 31.202 30.300 0.097 0.000 1.340 11 R HN 0.440 nan 8.270 nan 0.000 0.551 12 K N 0.204 120.754 120.400 0.250 0.000 2.860 12 K HA 0.036 4.356 4.320 0.000 0.000 0.302 12 K C -0.611 176.200 176.600 0.352 0.000 2.811 12 K CA 0.087 56.518 56.287 0.240 0.000 1.485 12 K CB -0.098 32.491 32.500 0.149 0.000 3.188 12 K HN -0.106 nan 8.250 nan 0.000 0.463 13 Q N 1.029 120.985 119.800 0.259 0.000 2.372 13 Q HA -0.174 4.166 4.340 0.000 0.000 0.333 13 Q C -0.574 175.706 176.000 0.467 0.000 1.285 13 Q CA 1.271 57.256 55.803 0.303 0.000 0.983 13 Q CB -1.934 26.891 28.738 0.145 0.000 1.229 13 Q HN 0.413 nan 8.270 nan 0.000 0.442 14 F N -2.138 117.919 119.950 0.177 0.000 1.949 14 F HA -0.368 4.159 4.527 0.000 0.000 0.374 14 F C 0.385 176.245 175.800 0.101 0.000 1.080 14 F CA 0.583 58.657 58.000 0.123 0.000 1.203 14 F CB 0.463 39.520 39.000 0.094 0.000 1.952 14 F HN 0.295 nan 8.300 nan 0.000 0.717 15 R N 2.811 122.891 120.500 -0.700 0.000 2.652 15 R HA 0.770 5.110 4.340 0.000 0.000 0.272 15 R C 0.828 176.561 176.300 -0.945 0.000 1.162 15 R CA 0.094 55.788 56.100 -0.676 0.000 1.199 15 R CB 0.544 30.566 30.300 -0.463 0.000 1.166 15 R HN 0.955 nan 8.270 nan 0.000 0.597 16 G N -1.018 107.474 108.800 -0.514 0.000 2.553 16 G HA2 0.234 4.194 3.960 0.000 0.000 0.106 16 G HA3 0.234 4.194 3.960 0.000 0.000 0.106 16 G C -1.339 173.437 174.900 -0.206 0.000 1.126 16 G CA -0.376 44.517 45.100 -0.345 0.000 1.075 16 G HN 0.617 nan 8.290 nan 0.000 0.472 17 R N -1.112 119.301 120.500 -0.145 0.000 1.430 17 R HA 0.004 4.344 4.340 0.000 0.000 0.469 17 R C -0.287 175.962 176.300 -0.085 0.000 1.339 17 R CA 1.345 57.378 56.100 -0.111 0.000 1.404 17 R CB -0.795 29.418 30.300 -0.145 0.000 3.597 17 R HN 0.925 nan 8.270 nan 0.000 0.523 18 M N 0.596 120.159 119.600 -0.061 0.000 2.803 18 M HA 0.537 5.017 4.480 0.000 0.000 0.283 18 M C 0.626 176.900 176.300 -0.044 0.000 1.149 18 M CA 0.337 55.608 55.300 -0.049 0.000 0.852 18 M CB 0.756 33.336 32.600 -0.033 0.000 1.731 18 M HN 0.918 nan 8.290 nan 0.000 0.483 19 T N -1.806 112.727 114.554 -0.035 0.000 2.762 19 T HA 0.901 5.251 4.350 0.000 0.000 0.272 19 T C -0.042 174.647 174.700 -0.019 0.000 0.982 19 T CA -0.234 61.848 62.100 -0.030 0.000 1.013 19 T CB 1.832 70.677 68.868 -0.038 0.000 1.309 19 T HN 1.213 nan 8.240 nan 0.000 0.572 20 G N 0.615 109.406 108.800 -0.015 0.000 2.634 20 G HA2 0.376 4.336 3.960 0.000 0.000 0.568 20 G HA3 0.376 4.336 3.960 0.000 0.000 0.568 20 G C -2.033 172.861 174.900 -0.010 0.000 1.495 20 G CA -0.900 44.193 45.100 -0.012 0.000 0.903 20 G HN 0.819 nan 8.290 nan 0.000 0.646 21 D N 0.160 120.551 120.400 -0.015 0.000 2.350 21 D HA 0.938 5.578 4.640 0.000 0.000 0.238 21 D C 0.853 177.139 176.300 -0.023 0.000 0.989 21 D CA 0.687 54.673 54.000 -0.023 0.000 0.921 21 D CB 2.037 42.812 40.800 -0.041 0.000 1.297 21 D HN 1.276 nan 8.370 nan 0.000 0.490 22 A N 0.646 123.450 122.820 -0.027 0.000 2.532 22 A HA 0.275 4.595 4.320 0.000 0.000 0.140 22 A C -0.050 177.521 177.584 -0.021 0.000 1.501 22 A CA -0.052 51.973 52.037 -0.020 0.000 2.471 22 A CB 0.315 19.308 19.000 -0.012 0.000 2.540 22 A HN 0.404 nan 8.150 nan 0.000 1.089 23 K N -2.195 118.197 120.400 -0.012 0.000 3.399 23 K HA 0.574 4.894 4.320 0.000 0.000 0.266 23 K C 0.690 177.291 176.600 0.002 0.000 1.604 23 K CA 0.191 56.475 56.287 -0.006 0.000 1.249 23 K CB 1.092 33.591 32.500 -0.002 0.000 2.455 23 K HN 1.469 nan 8.250 nan 0.000 0.543 24 G N -0.319 108.487 108.800 0.009 0.000 2.439 24 G HA2 0.357 4.317 3.960 0.000 0.000 0.186 24 G HA3 0.357 4.317 3.960 0.000 0.000 0.186 24 G C -1.443 173.471 174.900 0.024 0.000 1.260 24 G CA -0.282 44.828 45.100 0.017 0.000 1.020 24 G HN 0.630 nan 8.290 nan 0.000 0.470 25 G N -0.629 108.193 108.800 0.036 0.000 1.985 25 G HA2 0.537 4.497 3.960 0.000 0.000 0.303 25 G HA3 0.537 4.497 3.960 0.000 0.000 0.303 25 G C -1.340 173.591 174.900 0.052 0.000 1.730 25 G CA 0.702 45.827 45.100 0.041 0.000 1.057 25 G HN 0.874 nan 8.290 nan 0.000 0.515 26 D N 0.488 120.938 120.400 0.083 0.000 4.559 26 D HA 0.016 4.656 4.640 0.000 0.000 0.212 26 D C -1.188 175.174 176.300 0.104 0.000 1.399 26 D CA -0.293 53.752 54.000 0.074 0.000 0.822 26 D CB -0.272 40.565 40.800 0.061 0.000 1.402 26 D HN 0.379 nan 8.370 nan 0.000 0.901 27 Y N 0.549 120.840 120.300 -0.014 0.000 2.342 27 Y HA 0.633 5.183 4.550 0.000 0.000 0.334 27 Y C -0.750 175.052 175.900 -0.164 0.000 1.067 27 Y CA -0.311 57.769 58.100 -0.034 0.000 1.128 27 Y CB 1.175 39.629 38.460 -0.010 0.000 1.200 27 Y HN -0.172 nan 8.280 nan 0.000 0.464 28 V N 4.574 124.156 119.914 -0.553 0.000 2.888 28 V HA 0.574 4.694 4.120 0.000 0.000 0.309 28 V C -0.602 174.849 176.094 -1.072 0.000 1.114 28 V CA -1.179 60.782 62.300 -0.564 0.000 0.940 28 V CB 1.696 33.251 31.823 -0.445 0.000 1.021 28 V HN 0.983 nan 8.190 nan 0.000 0.426 29 A N 4.386 126.910 122.820 -0.493 0.000 2.496 29 A HA 0.495 4.815 4.320 0.000 0.000 0.278 29 A C -0.265 177.047 177.584 -0.454 0.000 1.137 29 A CA 0.293 52.109 52.037 -0.368 0.000 0.805 29 A CB -0.726 18.204 19.000 -0.117 0.000 1.077 29 A HN 0.552 nan 8.150 nan 0.000 0.513 30 F N 1.581 121.495 119.950 -0.060 0.000 2.406 30 F HA 0.436 4.963 4.527 -0.000 0.000 0.327 30 F C 1.669 177.464 175.800 -0.009 0.000 1.153 30 F CA 0.488 58.456 58.000 -0.053 0.000 1.218 30 F CB 0.778 39.738 39.000 -0.067 0.000 1.215 30 F HN 0.526 nan 8.300 nan 0.000 0.570 31 G N -0.144 108.764 108.800 0.180 0.000 2.603 31 G HA2 0.024 3.984 3.960 0.000 0.000 0.214 31 G HA3 0.024 3.984 3.960 0.000 0.000 0.214 31 G C 0.228 175.214 174.900 0.143 0.000 1.140 31 G CA 0.566 45.737 45.100 0.117 0.000 0.800 31 G HN 0.663 nan 8.290 nan 0.000 0.533 32 D N -2.168 118.347 120.400 0.190 0.000 3.074 32 D HA 0.220 4.860 4.640 0.000 0.000 0.227 32 D C -0.700 175.762 176.300 0.271 0.000 1.553 32 D CA -0.126 53.995 54.000 0.202 0.000 1.347 32 D CB 0.419 41.340 40.800 0.203 0.000 1.021 32 D HN 0.023 nan 8.370 nan 0.000 0.260 33 Y N 1.432 121.781 120.300 0.082 0.000 2.609 33 Y HA 0.534 5.084 4.550 0.000 0.000 0.350 33 Y C 0.482 176.328 175.900 -0.090 0.000 1.050 33 Y CA -0.897 57.222 58.100 0.031 0.000 1.290 33 Y CB 0.728 39.229 38.460 0.067 0.000 1.094 33 Y HN 0.170 nan 8.280 nan 0.000 0.583 34 G N 2.706 111.280 108.800 -0.377 0.000 2.443 34 G HA2 0.305 4.265 3.960 0.000 0.000 0.286 34 G HA3 0.305 4.265 3.960 0.000 0.000 0.286 34 G C -1.155 173.306 174.900 -0.732 0.000 1.393 34 G CA -0.178 44.292 45.100 -1.050 0.000 1.080 34 G HN 0.682 nan 8.290 nan 0.000 0.566 35 L N -0.599 120.114 121.223 -0.850 0.000 3.729 35 L HA 0.285 4.625 4.340 0.000 0.000 0.263 35 L C -1.361 175.326 176.870 -0.305 0.000 0.992 35 L CA -0.895 53.705 54.840 -0.399 0.000 1.118 35 L CB 1.370 43.299 42.059 -0.217 0.000 1.885 35 L HN 0.664 nan 8.230 nan 0.000 0.531 36 I N 1.450 121.945 120.570 -0.126 0.000 2.828 36 I HA 0.663 4.833 4.170 0.000 0.000 0.302 36 I C 0.616 176.753 176.117 0.033 0.000 1.101 36 I CA -0.178 61.124 61.300 0.003 0.000 1.031 36 I CB 1.389 39.480 38.000 0.151 0.000 1.231 36 I HN 0.680 nan 8.210 nan 0.000 0.427 37 A N 5.586 128.435 122.820 0.048 0.000 1.835 37 A HA 0.055 4.375 4.320 0.000 0.000 0.215 37 A C 1.272 178.895 177.584 0.066 0.000 1.199 37 A CA 2.026 54.089 52.037 0.044 0.000 0.615 37 A CB -0.324 18.685 19.000 0.015 0.000 0.838 37 A HN 1.206 nan 8.150 nan 0.000 0.444 38 M N -1.255 118.385 119.600 0.066 0.000 4.023 38 M HA -0.109 4.371 4.480 0.000 0.000 0.157 38 M C -0.645 175.680 176.300 0.042 0.000 1.528 38 M CA 0.735 56.076 55.300 0.069 0.000 1.090 38 M CB -1.996 30.658 32.600 0.090 0.000 1.344 38 M HN 0.819 nan 8.290 nan 0.000 0.221 39 E N 2.503 122.704 120.200 0.003 0.000 9.216 39 E HA -0.109 4.241 4.350 0.000 0.000 0.459 39 E C -2.575 173.956 176.600 -0.114 0.000 1.406 39 E CA 1.304 57.670 56.400 -0.057 0.000 2.442 39 E CB -0.514 29.134 29.700 -0.087 0.000 1.033 39 E HN 0.579 nan 8.360 nan 0.000 0.376 40 P HA 0.267 nan 4.420 nan 0.000 0.238 40 P C -0.524 176.586 177.300 -0.318 0.000 1.794 40 P CA 0.476 63.475 63.100 -0.168 0.000 1.088 40 P CB 0.292 31.945 31.700 -0.077 0.000 1.923 41 A N 3.402 125.967 122.820 -0.426 0.000 2.311 41 A HA 0.293 4.613 4.320 0.000 0.000 0.269 41 A C -0.443 176.789 177.584 -0.588 0.000 1.514 41 A CA -0.174 51.413 52.037 -0.750 0.000 0.827 41 A CB -0.336 18.389 19.000 -0.458 0.000 1.358 41 A HN 0.476 nan 8.150 nan 0.000 0.549 42 W N -1.368 119.874 121.300 -0.098 0.000 2.329 42 W HA 0.666 5.326 4.660 0.000 0.000 0.312 42 W C -1.106 175.220 176.519 -0.321 0.000 1.054 42 W CA -0.623 56.657 57.345 -0.108 0.000 1.245 42 W CB 0.562 30.170 29.460 0.248 0.000 1.255 42 W HN 0.080 nan 8.180 nan 0.000 0.436 43 I N 3.681 123.879 120.570 -0.620 0.000 2.529 43 I HA 0.087 4.257 4.170 0.000 0.000 0.284 43 I C 0.626 176.425 176.117 -0.529 0.000 1.088 43 I CA -1.327 59.713 61.300 -0.433 0.000 1.062 43 I CB 2.104 39.842 38.000 -0.438 0.000 1.218 43 I HN 0.665 nan 8.210 nan 0.000 0.442 44 K N 3.159 123.555 120.400 -0.007 0.000 2.668 44 K HA -0.008 4.312 4.320 0.000 0.000 0.204 44 K C 1.315 178.034 176.600 0.198 0.000 1.016 44 K CA 0.749 57.201 56.287 0.275 0.000 1.131 44 K CB 0.303 32.974 32.500 0.286 0.000 0.891 44 K HN 0.788 nan 8.250 nan 0.000 0.499 45 S N 0.553 116.260 115.700 0.012 0.000 2.260 45 S HA -0.333 4.137 4.470 0.000 0.000 0.243 45 S C 0.663 175.283 174.600 0.034 0.000 1.065 45 S CA 1.910 60.141 58.200 0.052 0.000 2.199 45 S CB -1.561 61.769 63.200 0.218 0.000 1.307 45 S HN 0.710 nan 8.310 nan 0.000 0.497 46 N N 1.639 120.380 118.700 0.068 0.000 2.482 46 N HA 0.255 4.995 4.740 0.000 0.000 0.220 46 N C 1.027 176.550 175.510 0.021 0.000 1.255 46 N CA 0.517 53.586 53.050 0.032 0.000 0.850 46 N CB 0.090 38.597 38.487 0.035 0.000 1.127 46 N HN 0.478 nan 8.380 nan 0.000 0.475 47 Q N -0.786 119.017 119.800 0.006 0.000 2.445 47 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 47 Q C 0.816 176.793 176.000 -0.038 0.000 0.806 47 Q CA 0.145 55.943 55.803 -0.009 0.000 0.987 47 Q CB 0.247 28.983 28.738 -0.002 0.000 1.248 47 Q HN 0.408 nan 8.270 nan 0.000 0.542 48 I N 1.723 122.258 120.570 -0.059 0.000 3.684 48 I HA -0.047 4.123 4.170 0.000 0.000 0.304 48 I C 1.224 177.302 176.117 -0.065 0.000 1.278 48 I CA 0.830 62.083 61.300 -0.079 0.000 1.272 48 I CB 0.354 38.283 38.000 -0.118 0.000 1.029 48 I HN 0.003 nan 8.210 nan 0.000 0.458 49 E N 1.031 121.204 120.200 -0.045 0.000 2.444 49 E HA 0.387 4.737 4.350 0.000 0.000 0.191 49 E C 0.235 176.816 176.600 -0.032 0.000 1.041 49 E CA 0.271 56.649 56.400 -0.037 0.000 0.883 49 E CB 0.070 29.756 29.700 -0.023 0.000 1.024 49 E HN 0.280 nan 8.360 nan 0.000 0.470 50 A N -0.676 122.122 122.820 -0.035 0.000 3.426 50 A HA 0.256 4.576 4.320 0.000 0.000 0.222 50 A C 0.382 177.944 177.584 -0.036 0.000 1.090 50 A CA -0.139 51.879 52.037 -0.031 0.000 1.026 50 A CB -0.624 18.362 19.000 -0.022 0.000 1.342 50 A HN 0.282 nan 8.150 nan 0.000 0.695 51 C N -0.645 118.626 119.300 -0.048 0.000 2.683 51 C HA 0.355 4.815 4.460 0.000 0.000 0.491 51 C C 2.068 177.017 174.990 -0.069 0.000 1.342 51 C CA 1.190 60.177 59.018 -0.053 0.000 2.476 51 C CB -0.123 27.579 27.740 -0.064 0.000 3.150 51 C HN 0.780 nan 8.230 nan 0.000 0.551 52 R N 1.850 122.301 120.500 -0.081 0.000 2.090 52 R HA 0.223 4.563 4.340 0.000 0.000 0.219 52 R C 2.104 178.342 176.300 -0.104 0.000 1.100 52 R CA 2.095 58.127 56.100 -0.115 0.000 0.991 52 R CB -0.654 29.578 30.300 -0.114 0.000 0.893 52 R HN 0.725 nan 8.270 nan 0.000 0.443 53 I N -0.373 120.159 120.570 -0.062 0.000 2.335 53 I HA -0.163 4.007 4.170 0.000 0.000 0.251 53 I C 1.765 177.862 176.117 -0.033 0.000 1.129 53 I CA 1.491 62.769 61.300 -0.036 0.000 1.402 53 I CB -0.698 37.288 38.000 -0.023 0.000 1.069 53 I HN 0.029 nan 8.210 nan 0.000 0.424 54 V N -2.312 117.579 119.914 -0.037 0.000 3.041 54 V HA 0.033 4.153 4.120 0.000 0.000 0.260 54 V C 1.923 178.004 176.094 -0.020 0.000 1.105 54 V CA 0.994 63.279 62.300 -0.026 0.000 1.125 54 V CB -0.453 31.359 31.823 -0.018 0.000 0.730 54 V HN 0.342 nan 8.190 nan 0.000 0.479 55 M N 0.867 120.433 119.600 -0.056 0.000 2.453 55 M HA 0.353 4.833 4.480 0.000 0.000 0.239 55 M C 0.870 177.072 176.300 -0.163 0.000 1.151 55 M CA 0.185 55.435 55.300 -0.085 0.000 0.989 55 M CB -0.097 32.419 32.600 -0.140 0.000 1.548 55 M HN 0.380 nan 8.290 nan 0.000 0.479 56 S N -1.568 114.092 115.700 -0.066 0.000 2.941 56 S HA 0.211 4.681 4.470 0.000 0.000 0.248 56 S C 1.225 175.944 174.600 0.199 0.000 0.962 56 S CA -0.458 57.791 58.200 0.082 0.000 1.092 56 S CB 0.414 63.604 63.200 -0.017 0.000 1.113 56 S HN 0.284 nan 8.310 nan 0.000 0.512 57 R N 3.159 123.709 120.500 0.083 0.000 2.094 57 R HA -0.103 4.237 4.340 0.000 0.000 0.239 57 R C 0.855 177.119 176.300 -0.060 0.000 1.137 57 R CA 2.393 58.425 56.100 -0.113 0.000 0.943 57 R CB -0.260 29.852 30.300 -0.313 0.000 0.850 57 R HN 0.762 nan 8.270 nan 0.000 0.433 58 H N -3.977 115.203 119.070 0.184 0.000 4.046 58 H HA 0.077 4.633 4.556 0.000 0.000 0.218 58 H C 0.097 175.478 175.328 0.088 0.000 1.143 58 H CA 0.057 56.167 56.048 0.104 0.000 1.298 58 H CB -1.164 28.620 29.762 0.037 0.000 3.003 58 H HN 0.204 nan 8.280 nan 0.000 0.527 59 F N 0.777 120.839 119.950 0.187 0.000 2.171 59 F HA 0.298 4.825 4.527 0.000 0.000 0.300 59 F C 0.633 176.478 175.800 0.075 0.000 1.090 59 F CA 0.739 58.814 58.000 0.125 0.000 1.293 59 F CB 0.027 39.089 39.000 0.103 0.000 1.013 59 F HN 0.143 nan 8.300 nan 0.000 0.486 60 R N -0.838 118.972 120.500 -1.151 0.000 2.829 60 R HA 0.212 4.552 4.340 0.000 0.000 0.283 60 R C 0.705 176.554 176.300 -0.751 0.000 1.013 60 R CA -0.707 54.865 56.100 -0.880 0.000 0.848 60 R CB 0.871 30.701 30.300 -0.784 0.000 1.291 60 R HN -0.072 nan 8.270 nan 0.000 0.496 61 R N -0.065 120.206 120.500 -0.382 0.000 2.081 61 R HA 0.094 4.434 4.340 0.000 0.000 0.235 61 R C 1.139 177.321 176.300 -0.196 0.000 1.131 61 R CA 2.055 58.026 56.100 -0.214 0.000 0.960 61 R CB -0.323 29.901 30.300 -0.128 0.000 0.856 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 G N -2.974 105.695 108.800 -0.218 0.000 3.211 62 G HA2 0.576 4.536 3.960 0.000 0.000 0.262 62 G HA3 0.576 4.536 3.960 0.000 0.000 0.262 62 G C -0.909 173.966 174.900 -0.041 0.000 1.352 62 G CA -0.481 44.574 45.100 -0.076 0.000 1.004 62 G HN 0.414 nan 8.290 nan 0.000 0.559 63 G N -0.432 108.452 108.800 0.141 0.000 3.088 63 G HA2 0.403 4.363 3.960 0.000 0.000 0.620 63 G HA3 0.403 4.363 3.960 0.000 0.000 0.620 63 G C -1.347 173.696 174.900 0.238 0.000 1.375 63 G CA -0.820 44.454 45.100 0.291 0.000 1.016 63 G HN 0.557 nan 8.290 nan 0.000 0.590 64 K N 2.079 122.517 120.400 0.062 0.000 2.482 64 K HA 0.752 5.072 4.320 0.000 0.000 0.251 64 K C 0.609 177.105 176.600 -0.173 0.000 0.936 64 K CA -0.660 55.574 56.287 -0.088 0.000 0.791 64 K CB 2.624 35.052 32.500 -0.120 0.000 1.213 64 K HN 0.895 nan 8.250 nan 0.000 0.428 65 I N -2.343 118.059 120.570 -0.280 0.000 3.971 65 I HA 0.640 4.810 4.170 0.000 0.000 0.253 65 I C -1.028 174.795 176.117 -0.490 0.000 1.103 65 I CA -1.139 60.010 61.300 -0.252 0.000 1.343 65 I CB 1.147 39.051 38.000 -0.159 0.000 1.364 65 I HN 0.322 nan 8.210 nan 0.000 0.444 66 Y N 0.423 120.686 120.300 -0.062 0.000 2.524 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 66 Y C -0.574 175.303 175.900 -0.038 0.000 1.005 66 Y CA -0.624 57.457 58.100 -0.031 0.000 1.025 66 Y CB 2.121 40.584 38.460 0.005 0.000 1.275 66 Y HN 0.456 nan 8.280 nan 0.000 0.460 67 I N 0.974 121.631 120.570 0.144 0.000 3.206 67 I HA 0.586 4.756 4.170 0.000 0.000 0.313 67 I C -0.484 175.702 176.117 0.115 0.000 1.103 67 I CA -1.204 60.143 61.300 0.079 0.000 0.985 67 I CB 2.088 40.103 38.000 0.025 0.000 1.240 67 I HN 0.733 nan 8.210 nan 0.000 0.464 68 R N 4.773 125.327 120.500 0.090 0.000 2.637 68 R HA 0.417 4.757 4.340 0.000 0.000 0.446 68 R C -0.924 175.427 176.300 0.085 0.000 1.024 68 R CA -0.109 56.045 56.100 0.091 0.000 1.080 68 R CB 0.339 30.694 30.300 0.090 0.000 1.421 68 R HN 0.527 nan 8.270 nan 0.000 0.593 69 I N -4.125 116.503 120.570 0.097 0.000 3.279 69 I HA 0.733 4.903 4.170 0.000 0.000 0.315 69 I C -1.423 174.816 176.117 0.203 0.000 1.187 69 I CA -1.434 59.932 61.300 0.109 0.000 0.953 69 I CB 2.285 40.312 38.000 0.045 0.000 1.279 69 I HN -0.117 nan 8.210 nan 0.000 0.465 70 F N 1.992 121.943 119.950 0.002 0.000 2.654 70 F HA 0.530 5.057 4.527 -0.000 0.000 0.314 70 F C -2.709 173.092 175.800 0.001 0.000 1.116 70 F CA -1.358 56.649 58.000 0.011 0.000 1.017 70 F CB 2.109 41.128 39.000 0.032 0.000 1.285 70 F HN 0.337 nan 8.300 nan 0.000 0.448 71 P HA 0.036 nan 4.420 nan 0.000 0.256 71 P C -0.698 176.571 177.300 -0.052 0.000 1.173 71 P CA 0.544 63.463 63.100 -0.301 0.000 0.768 71 P CB 1.039 32.490 31.700 -0.415 0.000 0.758 72 D N 3.551 123.925 120.400 -0.043 0.000 2.296 72 D HA -0.041 4.599 4.640 0.000 0.000 0.248 72 D C 0.783 176.959 176.300 -0.206 0.000 1.162 72 D CA 0.749 54.718 54.000 -0.052 0.000 0.956 72 D CB -0.438 40.344 40.800 -0.030 0.000 1.011 72 D HN 0.493 nan 8.370 nan 0.000 0.404 73 K N 0.302 120.578 120.400 -0.207 0.000 1.737 73 K HA -0.244 4.076 4.320 0.000 0.000 0.650 73 K C -2.732 173.555 176.600 -0.521 0.000 1.663 73 K CA 0.384 56.454 56.287 -0.362 0.000 1.222 73 K CB -2.285 29.869 32.500 -0.576 0.000 2.057 73 K HN 0.288 nan 8.250 nan 0.000 0.640 74 P HA -0.053 nan 4.420 nan 0.000 0.299 74 P C -0.472 176.735 177.300 -0.156 0.000 1.970 74 P CA 0.775 63.653 63.100 -0.369 0.000 1.766 74 P CB -0.126 31.414 31.700 -0.266 0.000 0.236 75 V N -1.841 118.040 119.914 -0.054 0.000 3.229 75 V HA 0.194 4.314 4.120 0.000 0.000 0.239 75 V C 0.136 176.198 176.094 -0.052 0.000 1.390 75 V CA 1.167 63.426 62.300 -0.068 0.000 1.231 75 V CB 0.160 31.932 31.823 -0.085 0.000 1.025 75 V HN 0.831 nan 8.190 nan 0.000 0.461 76 T N 1.900 116.444 114.554 -0.017 0.000 1.377 76 T HA -0.151 4.199 4.350 0.000 0.000 0.677 76 T C 0.459 175.143 174.700 -0.027 0.000 0.963 76 T CA 1.088 63.178 62.100 -0.017 0.000 3.590 76 T CB -0.413 68.437 68.868 -0.030 0.000 2.055 76 T HN 0.491 nan 8.240 nan 0.000 0.401 77 K N 2.282 122.671 120.400 -0.018 0.000 2.287 77 K HA 0.320 4.640 4.320 0.000 0.000 0.199 77 K C 0.353 176.941 176.600 -0.021 0.000 1.061 77 K CA 1.014 57.285 56.287 -0.027 0.000 0.976 77 K CB 0.283 32.769 32.500 -0.025 0.000 0.898 77 K HN 0.755 nan 8.250 nan 0.000 0.492 78 K N -0.198 120.194 120.400 -0.013 0.000 5.226 78 K HA -0.163 4.157 4.320 0.000 0.000 0.572 78 K C -2.412 174.181 176.600 -0.011 0.000 2.579 78 K CA 0.272 56.553 56.287 -0.010 0.000 2.030 78 K CB -1.404 31.090 32.500 -0.011 0.000 2.527 78 K HN 0.072 nan 8.250 nan 0.000 0.150 79 P HA 0.024 nan 4.420 nan 0.000 0.317 79 P C -0.331 176.962 177.300 -0.011 0.000 1.427 79 P CA 0.623 63.718 63.100 -0.009 0.000 0.820 79 P CB 0.256 31.952 31.700 -0.006 0.000 1.894 80 A N -1.830 120.984 122.820 -0.010 0.000 2.861 80 A HA 0.077 4.397 4.320 0.000 0.000 0.195 80 A C 1.136 178.715 177.584 -0.009 0.000 1.370 80 A CA -0.261 51.769 52.037 -0.011 0.000 1.377 80 A CB -0.753 18.239 19.000 -0.013 0.000 1.144 80 A HN 0.258 nan 8.150 nan 0.000 0.628 81 E N 0.384 120.580 120.200 -0.007 0.000 2.158 81 E HA -0.007 4.343 4.350 0.000 0.000 0.191 81 E C 0.216 176.813 176.600 -0.006 0.000 0.982 81 E CA 1.904 58.301 56.400 -0.006 0.000 0.823 81 E CB 0.359 30.056 29.700 -0.004 0.000 0.766 81 E HN 0.569 nan 8.360 nan 0.000 0.468 82 T N 0.250 114.801 114.554 -0.006 0.000 3.688 82 T HA 0.132 4.482 4.350 0.000 0.000 0.235 82 T C -1.323 173.373 174.700 -0.006 0.000 0.649 82 T CA -0.654 61.443 62.100 -0.006 0.000 1.302 82 T CB -0.527 68.338 68.868 -0.004 0.000 1.026 82 T HN 0.147 nan 8.240 nan 0.000 0.551 83 R N 3.064 123.559 120.500 -0.008 0.000 2.540 83 R HA 0.507 4.847 4.340 0.000 0.000 0.317 83 R C -0.153 176.143 176.300 -0.008 0.000 1.233 83 R CA 0.101 56.196 56.100 -0.009 0.000 1.003 83 R CB -0.521 29.772 30.300 -0.012 0.000 1.034 83 R HN 0.381 nan 8.270 nan 0.000 0.483 84 M N 2.124 121.721 119.600 -0.006 0.000 4.816 84 M HA 0.315 4.795 4.480 0.000 0.000 0.560 84 M C -0.459 175.839 176.300 -0.003 0.000 2.256 84 M CA -0.116 55.181 55.300 -0.005 0.000 0.410 84 M CB 2.107 34.705 32.600 -0.004 0.000 1.476 84 M HN 0.796 nan 8.290 nan 0.000 0.613 85 G N -0.327 108.471 108.800 -0.003 0.000 2.871 85 G HA2 0.565 4.525 3.960 0.000 0.000 0.282 85 G HA3 0.565 4.525 3.960 0.000 0.000 0.282 85 G C -0.306 174.593 174.900 -0.001 0.000 1.212 85 G CA -0.603 44.497 45.100 -0.001 0.000 0.812 85 G HN 0.236 nan 8.290 nan 0.000 0.547 86 K N -0.778 119.623 120.400 0.002 0.000 2.165 86 K HA 0.546 4.866 4.320 0.000 0.000 0.213 86 K C 1.035 177.635 176.600 -0.000 0.000 1.036 86 K CA 0.663 56.952 56.287 0.003 0.000 0.981 86 K CB -0.070 32.435 32.500 0.009 0.000 1.059 86 K HN 0.663 nan 8.250 nan 0.000 0.457 87 G N -0.891 107.911 108.800 0.003 0.000 2.731 87 G HA2 0.424 4.384 3.960 0.000 0.000 0.309 87 G HA3 0.424 4.384 3.960 0.000 0.000 0.309 87 G C -0.871 174.032 174.900 0.005 0.000 1.273 87 G CA -0.111 44.989 45.100 -0.000 0.000 0.798 87 G HN 0.150 nan 8.290 nan 0.000 0.509 88 K N -2.450 117.953 120.400 0.004 0.000 2.775 88 K HA 0.553 4.873 4.320 0.000 0.000 0.291 88 K C 0.127 176.734 176.600 0.012 0.000 2.450 88 K CA 0.914 57.207 56.287 0.010 0.000 1.301 88 K CB 0.287 32.791 32.500 0.006 0.000 2.963 88 K HN 1.480 nan 8.250 nan 0.000 0.554 89 G N -0.041 108.765 108.800 0.009 0.000 2.692 89 G HA2 0.563 4.523 3.960 0.000 0.000 0.291 89 G HA3 0.563 4.523 3.960 0.000 0.000 0.291 89 G C 0.169 175.083 174.900 0.023 0.000 1.423 89 G CA -0.027 45.082 45.100 0.015 0.000 0.843 89 G HN 0.534 nan 8.290 nan 0.000 0.486 90 A N 0.139 122.987 122.820 0.047 0.000 1.941 90 A HA 0.007 4.327 4.320 0.000 0.000 0.220 90 A C 2.151 179.795 177.584 0.100 0.000 1.407 90 A CA 3.110 55.207 52.037 0.101 0.000 0.766 90 A CB -1.239 17.917 19.000 0.260 0.000 0.838 90 A HN 2.278 nan 8.150 nan 0.000 0.482 91 V N -0.518 119.451 119.914 0.092 0.000 5.359 91 V HA -0.340 3.780 4.120 0.000 0.000 0.278 91 V C 0.522 176.646 176.094 0.050 0.000 0.622 91 V CA 2.559 64.873 62.300 0.023 0.000 0.649 91 V CB -1.783 30.041 31.823 0.001 0.000 0.408 91 V HN 0.865 nan 8.190 nan 0.000 0.918 92 E N -0.512 119.779 120.200 0.150 0.000 3.769 92 E HA 0.407 4.757 4.350 0.000 0.000 0.265 92 E C -0.674 176.123 176.600 0.329 0.000 1.260 92 E CA -0.076 56.420 56.400 0.159 0.000 1.835 92 E CB 0.502 30.251 29.700 0.083 0.000 1.819 92 E HN 0.422 nan 8.360 nan 0.000 0.824 93 Y N -1.490 118.845 120.300 0.058 0.000 2.533 93 Y HA -0.124 4.426 4.550 0.000 0.000 0.021 93 Y C -1.169 174.918 175.900 0.310 0.000 1.731 93 Y CA 0.222 58.389 58.100 0.113 0.000 1.401 93 Y CB -0.694 37.801 38.460 0.059 0.000 2.048 93 Y HN 0.324 nan 8.280 nan 0.000 0.258 94 W N 1.891 123.167 121.300 -0.041 0.000 3.248 94 W HA 0.572 5.232 4.660 0.000 0.000 0.311 94 W C 0.380 176.852 176.519 -0.079 0.000 1.258 94 W CA -0.473 56.851 57.345 -0.036 0.000 1.191 94 W CB 0.727 30.169 29.460 -0.029 0.000 1.389 94 W HN 0.421 nan 8.180 nan 0.000 0.561 95 V N 0.208 120.014 119.914 -0.181 0.000 2.391 95 V HA 0.266 4.386 4.120 0.000 0.000 0.237 95 V C 0.866 176.895 176.094 -0.108 0.000 1.046 95 V CA 1.060 63.263 62.300 -0.162 0.000 1.053 95 V CB -0.991 30.700 31.823 -0.221 0.000 0.704 95 V HN 1.038 nan 8.190 nan 0.000 0.475 96 S N -0.502 115.072 115.700 -0.211 0.000 3.278 96 S HA -0.014 4.456 4.470 0.000 0.000 0.857 96 S C -0.567 173.985 174.600 -0.079 0.000 1.108 96 S CA 0.469 58.603 58.200 -0.110 0.000 1.109 96 S CB -0.949 62.289 63.200 0.064 0.000 0.774 96 S HN 2.273 nan 8.310 nan 0.000 0.261 97 V N 2.428 122.294 119.914 -0.080 0.000 3.087 97 V HA 0.966 5.086 4.120 0.000 0.000 0.312 97 V C 0.651 176.730 176.094 -0.025 0.000 1.482 97 V CA 0.112 62.388 62.300 -0.040 0.000 1.015 97 V CB 0.890 32.689 31.823 -0.040 0.000 1.055 97 V HN 1.550 nan 8.190 nan 0.000 0.478 98 V N -0.644 119.273 119.914 0.005 0.000 4.822 98 V HA 0.593 4.713 4.120 0.000 0.000 0.163 98 V C -0.350 175.773 176.094 0.048 0.000 0.972 98 V CA 0.360 62.673 62.300 0.022 0.000 1.430 98 V CB 1.440 33.289 31.823 0.043 0.000 2.168 98 V HN 0.983 nan 8.190 nan 0.000 0.434 99 K N 2.313 122.775 120.400 0.103 0.000 3.320 99 K HA 0.431 4.751 4.320 0.000 0.000 0.194 99 K C -2.841 173.902 176.600 0.237 0.000 1.085 99 K CA -1.233 55.155 56.287 0.169 0.000 0.901 99 K CB 0.785 33.409 32.500 0.207 0.000 0.765 99 K HN 0.466 nan 8.250 nan 0.000 0.480 100 P HA 0.222 nan 4.420 nan 0.000 0.281 100 P C 0.279 177.633 177.300 0.091 0.000 1.264 100 P CA -0.073 63.096 63.100 0.115 0.000 0.824 100 P CB 1.237 32.985 31.700 0.080 0.000 1.092 101 G N 0.976 109.872 108.800 0.159 0.000 2.539 101 G HA2 0.362 4.322 3.960 0.000 0.000 0.258 101 G HA3 0.362 4.322 3.960 0.000 0.000 0.258 101 G C 0.702 175.628 174.900 0.043 0.000 1.202 101 G CA -0.502 44.677 45.100 0.133 0.000 0.851 101 G HN 0.657 nan 8.290 nan 0.000 0.556 102 R N 0.369 120.839 120.500 -0.051 0.000 2.495 102 R HA 0.144 4.484 4.340 0.000 0.000 0.299 102 R C -0.126 176.131 176.300 -0.073 0.000 0.902 102 R CA 0.173 56.252 56.100 -0.035 0.000 1.103 102 R CB -0.273 30.004 30.300 -0.038 0.000 1.750 102 R HN 0.441 nan 8.270 nan 0.000 0.480 103 V N 0.724 120.568 119.914 -0.117 0.000 4.491 103 V HA 0.291 4.411 4.120 0.000 0.000 0.164 103 V C -0.198 175.806 176.094 -0.150 0.000 1.146 103 V CA 0.369 62.570 62.300 -0.166 0.000 1.322 103 V CB -0.301 31.432 31.823 -0.150 0.000 1.741 103 V HN 0.113 nan 8.190 nan 0.000 0.542 104 M N 0.675 120.225 119.600 -0.084 0.000 3.948 104 M HA -0.149 4.331 4.480 0.000 0.000 0.158 104 M C -0.848 175.500 176.300 0.079 0.000 1.516 104 M CA 0.530 55.864 55.300 0.056 0.000 1.066 104 M CB -1.691 30.950 32.600 0.069 0.000 1.338 104 M HN 0.206 nan 8.290 nan 0.000 0.295 105 F N 1.134 121.137 119.950 0.089 0.000 2.485 105 F HA 0.355 4.882 4.527 0.000 0.000 0.327 105 F C 1.411 177.253 175.800 0.070 0.000 1.203 105 F CA 0.070 58.106 58.000 0.060 0.000 1.295 105 F CB 0.466 39.473 39.000 0.011 0.000 1.191 105 F HN 0.465 nan 8.300 nan 0.000 0.588 106 E N -0.510 119.835 120.200 0.243 0.000 2.789 106 E HA 0.179 4.529 4.350 0.000 0.000 0.217 106 E C 0.462 177.139 176.600 0.129 0.000 0.970 106 E CA 0.056 56.553 56.400 0.162 0.000 1.201 106 E CB 0.343 30.124 29.700 0.136 0.000 1.069 106 E HN 0.315 nan 8.360 nan 0.000 0.499 107 V N -0.191 119.812 119.914 0.147 0.000 2.865 107 V HA 0.637 4.757 4.120 0.000 0.000 0.163 107 V C 1.123 177.238 176.094 0.035 0.000 1.150 107 V CA 0.780 63.137 62.300 0.094 0.000 1.413 107 V CB 0.017 31.910 31.823 0.118 0.000 1.014 107 V HN 0.258 nan 8.190 nan 0.000 0.453 108 A N -1.158 121.657 122.820 -0.008 0.000 1.950 108 A HA 0.417 4.737 4.320 0.000 0.000 0.132 108 A C 1.746 179.268 177.584 -0.103 0.000 1.544 108 A CA 0.766 52.769 52.037 -0.056 0.000 2.723 108 A CB -0.903 18.081 19.000 -0.028 0.000 2.842 108 A HN 0.842 nan 8.150 nan 0.000 1.249 109 G N 0.148 108.904 108.800 -0.072 0.000 2.507 109 G HA2 -0.107 3.853 3.960 0.000 0.000 0.221 109 G HA3 -0.107 3.853 3.960 0.000 0.000 0.221 109 G C 1.537 176.371 174.900 -0.111 0.000 1.119 109 G CA 2.082 47.133 45.100 -0.081 0.000 0.751 109 G HN 1.205 nan 8.290 nan 0.000 0.574 110 V N 0.288 120.138 119.914 -0.106 0.000 2.427 110 V HA -0.098 4.022 4.120 0.000 0.000 0.248 110 V C 2.315 178.220 176.094 -0.314 0.000 1.051 110 V CA 3.007 65.229 62.300 -0.131 0.000 1.048 110 V CB -0.566 31.240 31.823 -0.027 0.000 0.666 110 V HN 0.656 nan 8.190 nan 0.000 0.456 111 T N 0.383 114.688 114.554 -0.415 0.000 13.341 111 T HA -0.322 4.028 4.350 0.000 0.000 0.419 111 T C 0.811 174.790 174.700 -1.202 0.000 1.441 111 T CA 1.865 63.551 62.100 -0.689 0.000 2.358 111 T CB -1.086 67.472 68.868 -0.517 0.000 2.804 111 T HN 0.891 nan 8.240 nan 0.000 0.594 112 E N 1.104 120.719 120.200 -0.975 0.000 3.586 112 E HA 0.214 4.564 4.350 0.000 0.000 0.175 112 E C 0.598 176.950 176.600 -0.413 0.000 0.980 112 E CA -0.178 55.564 56.400 -1.096 0.000 1.391 112 E CB 0.277 29.807 29.700 -0.283 0.000 1.101 112 E HN 0.533 nan 8.360 nan 0.000 0.440 113 E N 0.895 120.908 120.200 -0.313 0.000 2.118 113 E HA -0.150 4.200 4.350 0.000 0.000 0.195 113 E C 1.091 177.776 176.600 0.141 0.000 0.992 113 E CA 1.152 57.539 56.400 -0.022 0.000 0.804 113 E CB 0.176 29.892 29.700 0.026 0.000 0.741 113 E HN 0.390 nan 8.360 nan 0.000 0.458 114 Q N -1.063 118.951 119.800 0.357 0.000 2.320 114 Q HA 0.198 4.538 4.340 0.000 0.000 0.201 114 Q C 0.544 176.761 176.000 0.362 0.000 0.910 114 Q CA 0.214 56.229 55.803 0.353 0.000 0.946 114 Q CB 1.008 29.908 28.738 0.269 0.000 1.062 114 Q HN 0.111 nan 8.270 nan 0.000 0.503 115 A N 0.265 123.330 122.820 0.408 0.000 2.676 115 A HA 0.206 4.526 4.320 0.000 0.000 0.297 115 A C 1.265 178.946 177.584 0.161 0.000 1.132 115 A CA -0.216 51.999 52.037 0.297 0.000 0.972 115 A CB 0.253 19.521 19.000 0.448 0.000 1.197 115 A HN 0.095 nan 8.150 nan 0.000 0.524 116 K N -0.461 120.025 120.400 0.142 0.000 2.424 116 K HA 0.143 4.463 4.320 0.000 0.000 0.198 116 K C 0.001 176.690 176.600 0.148 0.000 1.190 116 K CA 0.361 56.714 56.287 0.110 0.000 0.935 116 K CB 0.449 32.989 32.500 0.067 0.000 1.087 116 K HN 0.195 nan 8.250 nan 0.000 0.524 117 E N 0.289 120.570 120.200 0.135 0.000 2.736 117 E HA 0.197 4.547 4.350 0.000 0.000 0.208 117 E C 0.103 176.765 176.600 0.103 0.000 0.996 117 E CA 0.009 56.477 56.400 0.114 0.000 1.104 117 E CB 1.622 31.370 29.700 0.081 0.000 1.111 117 E HN 0.330 nan 8.360 nan 0.000 0.455 118 A N 0.019 122.924 122.820 0.141 0.000 1.993 118 A HA 0.055 4.375 4.320 0.000 0.000 0.207 118 A C 1.517 179.201 177.584 0.167 0.000 1.224 118 A CA -0.054 52.053 52.037 0.117 0.000 0.749 118 A CB -0.257 18.814 19.000 0.119 0.000 0.884 118 A HN 0.204 nan 8.150 nan 0.000 0.467 119 F N 1.503 121.473 119.950 0.033 0.000 2.604 119 F HA 0.029 4.556 4.527 0.000 0.000 0.298 119 F C 1.949 177.772 175.800 0.037 0.000 1.131 119 F CA 0.819 58.840 58.000 0.036 0.000 1.457 119 F CB -0.238 38.782 39.000 0.033 0.000 1.095 119 F HN 0.243 nan 8.300 nan 0.000 0.574 120 R N 1.144 121.682 120.500 0.063 0.000 2.126 120 R HA -0.127 4.213 4.340 0.000 0.000 0.224 120 R C 0.722 176.973 176.300 -0.083 0.000 1.128 120 R CA 1.784 57.870 56.100 -0.024 0.000 0.895 120 R CB -1.221 29.090 30.300 0.018 0.000 0.817 120 R HN 0.130 nan 8.270 nan 0.000 0.435 121 L N 1.335 122.537 121.223 -0.033 0.000 2.436 121 L HA 0.340 4.680 4.340 0.000 0.000 0.244 121 L C -0.426 176.429 176.870 -0.025 0.000 1.396 121 L CA 0.529 55.350 54.840 -0.031 0.000 1.217 121 L CB -1.359 40.691 42.059 -0.016 0.000 1.420 121 L HN 0.490 nan 8.230 nan 0.000 0.434 122 A N -0.211 122.561 122.820 -0.080 0.000 2.667 122 A HA 0.571 4.891 4.320 0.000 0.000 0.291 122 A C 1.095 178.626 177.584 -0.089 0.000 1.123 122 A CA -0.042 51.972 52.037 -0.038 0.000 0.832 122 A CB 0.571 19.553 19.000 -0.030 0.000 1.396 122 A HN 0.501 nan 8.150 nan 0.000 0.401 123 G N 0.218 109.091 108.800 0.122 0.000 2.443 123 G HA2 0.054 4.014 3.960 0.000 0.000 0.219 123 G HA3 0.054 4.014 3.960 0.000 0.000 0.219 123 G C 0.793 175.900 174.900 0.345 0.000 1.131 123 G CA 1.302 46.452 45.100 0.084 0.000 0.775 123 G HN 0.796 nan 8.290 nan 0.000 0.547 124 H N -0.117 119.237 119.070 0.474 0.000 2.584 124 H HA 0.528 5.084 4.556 0.000 0.000 0.299 124 H C -0.020 175.476 175.328 0.280 0.000 1.548 124 H CA -0.474 55.800 56.048 0.377 0.000 1.544 124 H CB 0.752 30.588 29.762 0.124 0.000 1.732 124 H HN -0.176 nan 8.280 nan 0.000 0.813 125 K N 1.755 122.145 120.400 -0.018 0.000 2.211 125 K HA 0.296 4.616 4.320 0.000 0.000 0.275 125 K C -0.965 175.771 176.600 0.226 0.000 1.024 125 K CA -0.263 56.144 56.287 0.200 0.000 0.887 125 K CB 0.859 33.331 32.500 -0.046 0.000 1.084 125 K HN 0.429 nan 8.250 nan 0.000 0.463 126 L N 4.452 125.841 121.223 0.277 0.000 2.481 126 L HA 0.302 4.642 4.340 0.000 0.000 0.255 126 L C -2.402 174.448 176.870 -0.032 0.000 1.192 126 L CA -1.867 53.056 54.840 0.137 0.000 0.924 126 L CB 1.287 43.473 42.059 0.212 0.000 1.179 126 L HN 0.229 nan 8.230 nan 0.000 0.491 127 P HA 0.168 nan 4.420 nan 0.000 0.274 127 P C 0.955 178.178 177.300 -0.129 0.000 1.264 127 P CA -0.145 62.864 63.100 -0.151 0.000 0.795 127 P CB 0.931 32.566 31.700 -0.108 0.000 1.064 128 I N -4.535 115.937 120.570 -0.163 0.000 3.300 128 I HA 0.122 4.292 4.170 0.000 0.000 0.279 128 I C 0.235 176.152 176.117 -0.333 0.000 1.172 128 I CA -0.040 61.137 61.300 -0.205 0.000 1.431 128 I CB -0.411 37.500 38.000 -0.149 0.000 1.240 128 I HN 0.127 nan 8.210 nan 0.000 0.453 129 Q N 0.967 120.585 119.800 -0.303 0.000 0.833 129 Q HA -0.195 4.145 4.340 0.000 0.000 0.346 129 Q C 0.186 175.841 176.000 -0.575 0.000 1.057 129 Q CA 1.971 57.599 55.803 -0.291 0.000 0.455 129 Q CB -1.148 27.509 28.738 -0.135 0.000 5.217 129 Q HN 0.740 nan 8.270 nan 0.000 0.410 130 T N -1.966 112.367 114.554 -0.368 0.000 2.774 130 T HA 0.578 4.928 4.350 0.000 0.000 0.325 130 T C -2.067 172.620 174.700 -0.022 0.000 1.753 130 T CA -0.378 61.510 62.100 -0.354 0.000 1.024 130 T CB 1.327 70.029 68.868 -0.277 0.000 1.628 130 T HN 0.556 nan 8.240 nan 0.000 0.497 131 K N 0.000 120.455 120.400 0.092 0.000 2.780 131 K HA 0.000 4.320 4.320 0.000 0.000 0.191 131 K CA 0.000 56.388 56.287 0.168 0.000 0.838 131 K CB 0.000 32.689 32.500 0.315 0.000 1.064 131 K HN 0.000 nan 8.250 nan 0.000 0.543