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 1vou_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 0.043 120.629 120.400 0.311 0.000 2.550 9 K HA 0.679 4.999 4.320 0.000 0.000 0.225 9 K C -0.191 176.788 176.600 0.632 0.000 1.361 9 K CA -0.140 56.469 56.287 0.537 0.000 0.801 9 K CB 0.240 32.947 32.500 0.346 0.000 1.698 9 K HN 0.174 nan 8.250 nan 0.000 0.411 10 F N 0.839 120.934 119.950 0.241 0.000 2.544 10 F HA 0.423 4.950 4.527 0.000 0.000 0.378 10 F C 0.904 176.789 175.800 0.141 0.000 1.112 10 F CA -0.933 57.162 58.000 0.158 0.000 1.115 10 F CB 1.118 40.196 39.000 0.129 0.000 1.436 10 F HN -0.166 nan 8.300 nan 0.000 0.496 11 R N -0.081 120.593 120.500 0.290 0.000 2.517 11 R HA 0.261 4.601 4.340 0.000 0.000 0.265 11 R C 0.527 176.940 176.300 0.188 0.000 0.921 11 R CA 0.143 56.355 56.100 0.186 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 0.203 120.753 120.400 0.250 0.000 2.860 12 K HA 0.036 4.356 4.320 0.000 0.000 0.302 12 K C -0.610 176.201 176.600 0.351 0.000 2.811 12 K CA 0.088 56.519 56.287 0.240 0.000 1.485 12 K CB -0.097 32.493 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 -0.577 175.704 176.000 0.467 0.000 1.285 13 Q CA 1.273 57.258 55.803 0.304 0.000 0.983 13 Q CB -1.933 26.892 28.738 0.145 0.000 1.229 13 Q HN 0.413 nan 8.270 nan 0.000 0.442 14 F N -2.140 117.916 119.950 0.177 0.000 1.949 14 F HA -0.367 4.160 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 0.574 58.648 58.000 0.123 0.000 1.203 14 F CB 0.463 39.519 39.000 0.095 0.000 1.952 14 F HN 0.294 nan 8.300 nan 0.000 0.717 15 R N 2.820 122.899 120.500 -0.701 0.000 2.652 15 R HA 0.769 5.109 4.340 0.000 0.000 0.272 15 R C 0.830 176.563 176.300 -0.945 0.000 1.162 15 R CA 0.098 55.792 56.100 -0.677 0.000 1.199 15 R CB 0.541 30.563 30.300 -0.464 0.000 1.166 15 R HN 0.954 nan 8.270 nan 0.000 0.597 16 G N -1.017 107.475 108.800 -0.514 0.000 2.553 16 G HA2 0.233 4.193 3.960 0.000 0.000 0.106 16 G HA3 0.233 4.193 3.960 0.000 0.000 0.106 16 G C -1.338 173.438 174.900 -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 -1.105 119.308 120.500 -0.145 0.000 1.430 17 R HA 0.003 4.343 4.340 0.000 0.000 0.469 17 R C -0.281 175.968 176.300 -0.085 0.000 1.339 17 R CA 1.344 57.377 56.100 -0.111 0.000 1.404 17 R CB -0.793 29.420 30.300 -0.145 0.000 3.597 17 R HN 0.922 nan 8.270 nan 0.000 0.523 18 M N 0.608 120.172 119.600 -0.061 0.000 2.803 18 M HA 0.538 5.018 4.480 0.000 0.000 0.283 18 M C 0.629 176.903 176.300 -0.044 0.000 1.149 18 M CA 0.341 55.612 55.300 -0.049 0.000 0.852 18 M CB 0.748 33.328 32.600 -0.033 0.000 1.731 18 M HN 0.918 nan 8.290 nan 0.000 0.483 19 T N -1.808 112.725 114.554 -0.035 0.000 2.762 19 T HA 0.901 5.251 4.350 0.000 0.000 0.272 19 T C -0.047 174.641 174.700 -0.019 0.000 0.982 19 T CA -0.234 61.848 62.100 -0.030 0.000 1.013 19 T CB 1.840 70.685 68.868 -0.038 0.000 1.309 19 T HN 1.212 nan 8.240 nan 0.000 0.572 20 G N 0.619 109.410 108.800 -0.015 0.000 2.634 20 G HA2 0.377 4.337 3.960 0.000 0.000 0.568 20 G HA3 0.377 4.337 3.960 0.000 0.000 0.568 20 G C -2.036 172.858 174.900 -0.009 0.000 1.495 20 G CA -0.900 44.193 45.100 -0.012 0.000 0.903 20 G HN 0.820 nan 8.290 nan 0.000 0.646 21 D N 0.161 120.551 120.400 -0.015 0.000 2.350 21 D HA 0.938 5.578 4.640 0.000 0.000 0.238 21 D C 0.852 177.138 176.300 -0.023 0.000 0.989 21 D CA 0.686 54.672 54.000 -0.023 0.000 0.921 21 D CB 2.037 42.812 40.800 -0.040 0.000 1.297 21 D HN 1.274 nan 8.370 nan 0.000 0.490 22 A N 0.653 123.457 122.820 -0.026 0.000 2.532 22 A HA 0.277 4.597 4.320 0.000 0.000 0.140 22 A C -0.051 177.520 177.584 -0.021 0.000 1.501 22 A CA -0.052 51.973 52.037 -0.020 0.000 2.471 22 A CB 0.318 19.310 19.000 -0.012 0.000 2.540 22 A HN 0.404 nan 8.150 nan 0.000 1.089 23 K N -2.197 118.196 120.400 -0.012 0.000 3.399 23 K HA 0.574 4.894 4.320 0.000 0.000 0.266 23 K C 0.689 177.291 176.600 0.002 0.000 1.604 23 K CA 0.190 56.474 56.287 -0.006 0.000 1.249 23 K CB 1.089 33.588 32.500 -0.002 0.000 2.455 23 K HN 1.469 nan 8.250 nan 0.000 0.543 24 G N -0.318 108.488 108.800 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 -0.627 108.195 108.800 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 -1.341 173.591 174.900 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 0.017 4.657 4.640 0.000 0.000 0.212 26 D C -1.189 175.173 176.300 0.103 0.000 1.399 26 D CA -0.293 53.752 54.000 0.074 0.000 0.822 26 D CB -0.270 40.566 40.800 0.061 0.000 1.402 26 D HN 0.378 nan 8.370 nan 0.000 0.901 27 Y N 0.546 120.838 120.300 -0.014 0.000 2.342 27 Y HA 0.634 5.184 4.550 0.000 0.000 0.334 27 Y C -0.752 175.049 175.900 -0.164 0.000 1.067 27 Y CA -0.314 57.765 58.100 -0.034 0.000 1.128 27 Y CB 1.176 39.630 38.460 -0.010 0.000 1.200 27 Y HN -0.171 nan 8.280 nan 0.000 0.464 28 V N 4.575 124.158 119.914 -0.553 0.000 2.888 28 V HA 0.575 4.695 4.120 0.000 0.000 0.309 28 V C -0.601 174.850 176.094 -1.072 0.000 1.114 28 V CA -1.180 60.782 62.300 -0.564 0.000 0.940 28 V CB 1.692 33.248 31.823 -0.446 0.000 1.021 28 V HN 0.983 nan 8.190 nan 0.000 0.426 29 A N 4.388 126.912 122.820 -0.492 0.000 2.496 29 A HA 0.497 4.817 4.320 0.000 0.000 0.278 29 A C -0.267 177.045 177.584 -0.453 0.000 1.137 29 A CA 0.291 52.107 52.037 -0.369 0.000 0.805 29 A CB -0.722 18.208 19.000 -0.117 0.000 1.077 29 A HN 0.553 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 0.437 4.964 4.527 0.000 0.000 0.327 30 F C 1.668 177.462 175.800 -0.009 0.000 1.153 30 F CA 0.487 58.455 58.000 -0.053 0.000 1.218 30 F CB 0.785 39.745 39.000 -0.066 0.000 1.215 30 F HN 0.527 nan 8.300 nan 0.000 0.570 31 G N -0.143 108.765 108.800 0.180 0.000 2.603 31 G HA2 0.026 3.986 3.960 0.000 0.000 0.214 31 G HA3 0.026 3.986 3.960 0.000 0.000 0.214 31 G C 0.223 175.209 174.900 0.143 0.000 1.140 31 G CA 0.558 45.728 45.100 0.117 0.000 0.800 31 G HN 0.663 nan 8.290 nan 0.000 0.533 32 D N -2.154 118.360 120.400 0.190 0.000 3.074 32 D HA 0.220 4.860 4.640 0.000 0.000 0.227 32 D C -0.702 175.761 176.300 0.271 0.000 1.553 32 D CA -0.128 53.993 54.000 0.202 0.000 1.347 32 D CB 0.417 41.339 40.800 0.203 0.000 1.021 32 D HN 0.022 nan 8.370 nan 0.000 0.260 33 Y N 1.435 121.784 120.300 0.082 0.000 2.609 33 Y HA 0.535 5.085 4.550 0.000 0.000 0.350 33 Y C 0.482 176.328 175.900 -0.089 0.000 1.050 33 Y CA -0.896 57.223 58.100 0.031 0.000 1.290 33 Y CB 0.726 39.227 38.460 0.067 0.000 1.094 33 Y HN 0.171 nan 8.280 nan 0.000 0.583 34 G N 2.716 111.289 108.800 -0.378 0.000 2.443 34 G HA2 0.306 4.266 3.960 0.000 0.000 0.286 34 G HA3 0.306 4.266 3.960 0.000 0.000 0.286 34 G C -1.158 173.303 174.900 -0.732 0.000 1.393 34 G CA -0.180 44.289 45.100 -1.051 0.000 1.080 34 G HN 0.683 nan 8.290 nan 0.000 0.566 35 L N -0.604 120.109 121.223 -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 -0.896 53.705 54.840 -0.399 0.000 1.118 35 L CB 1.374 43.302 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 0.615 176.752 176.117 0.033 0.000 1.101 36 I CA -0.177 61.125 61.300 0.002 0.000 1.031 36 I CB 1.390 39.481 38.000 0.151 0.000 1.231 36 I HN 0.681 nan 8.210 nan 0.000 0.427 37 A N 5.583 128.432 122.820 0.048 0.000 1.835 37 A HA 0.056 4.376 4.320 0.000 0.000 0.215 37 A C 1.272 178.895 177.584 0.065 0.000 1.199 37 A CA 2.024 54.088 52.037 0.044 0.000 0.615 37 A CB -0.322 18.687 19.000 0.015 0.000 0.838 37 A HN 1.205 nan 8.150 nan 0.000 0.444 38 M N -1.254 118.386 119.600 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 0.732 56.073 55.300 0.068 0.000 1.090 38 M CB -1.995 30.658 32.600 0.089 0.000 1.344 38 M HN 0.818 nan 8.290 nan 0.000 0.221 39 E N 2.499 122.701 120.200 0.003 0.000 9.216 39 E HA -0.109 4.241 4.350 0.000 0.000 0.459 39 E C -2.575 173.957 176.600 -0.114 0.000 1.406 39 E CA 1.308 57.674 56.400 -0.056 0.000 2.442 39 E CB -0.513 29.135 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 -0.526 176.584 177.300 -0.318 0.000 1.794 40 P CA 0.476 63.475 63.100 -0.168 0.000 1.088 40 P CB 0.296 31.950 31.700 -0.077 0.000 1.923 41 A N 3.404 125.969 122.820 -0.425 0.000 2.404 41 A HA 0.294 4.614 4.320 0.000 0.000 0.258 41 A C -0.444 176.788 177.584 -0.587 0.000 1.644 41 A CA -0.170 51.417 52.037 -0.749 0.000 0.847 41 A CB -0.337 18.389 19.000 -0.458 0.000 1.473 41 A HN 0.476 nan 8.150 nan 0.000 0.602 42 W N -1.372 119.870 121.300 -0.097 0.000 2.329 42 W HA 0.667 5.327 4.660 0.000 0.000 0.312 42 W C -1.109 175.217 176.519 -0.322 0.000 1.054 42 W CA -0.623 56.657 57.345 -0.107 0.000 1.245 42 W CB 0.567 30.176 29.460 0.247 0.000 1.255 42 W HN 0.081 nan 8.180 nan 0.000 0.436 43 I N 3.675 123.873 120.570 -0.619 0.000 2.529 43 I HA 0.087 4.257 4.170 0.000 0.000 0.284 43 I C 0.615 176.413 176.117 -0.532 0.000 1.088 43 I CA -1.326 59.714 61.300 -0.434 0.000 1.062 43 I CB 2.106 39.843 38.000 -0.438 0.000 1.218 43 I HN 0.664 nan 8.210 nan 0.000 0.442 44 K N 3.166 123.561 120.400 -0.009 0.000 2.668 44 K HA -0.005 4.315 4.320 0.000 0.000 0.204 44 K C 1.314 178.032 176.600 0.197 0.000 1.016 44 K CA 0.744 57.195 56.287 0.274 0.000 1.131 44 K CB 0.301 32.973 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 1.916 60.147 58.200 0.052 0.000 2.199 45 S CB -1.557 61.774 63.200 0.218 0.000 1.307 45 S HN 0.711 nan 8.310 nan 0.000 0.497 46 N N 1.633 120.374 118.700 0.068 0.000 2.482 46 N HA 0.256 4.996 4.740 0.000 0.000 0.220 46 N C 1.025 176.548 175.510 0.021 0.000 1.255 46 N CA 0.514 53.583 53.050 0.031 0.000 0.850 46 N CB 0.092 38.600 38.487 0.035 0.000 1.127 46 N HN 0.478 nan 8.380 nan 0.000 0.475 47 Q N -0.785 119.018 119.800 0.006 0.000 2.445 47 Q HA 0.197 4.537 4.340 0.000 0.000 0.257 47 Q C 0.813 176.791 176.000 -0.038 0.000 0.806 47 Q CA 0.145 55.943 55.803 -0.009 0.000 0.987 47 Q CB 0.246 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 1.726 122.261 120.570 -0.060 0.000 3.684 48 I HA -0.046 4.124 4.170 0.000 0.000 0.304 48 I C 1.219 177.297 176.117 -0.066 0.000 1.278 48 I CA 0.829 62.081 61.300 -0.080 0.000 1.272 48 I CB 0.354 38.283 38.000 -0.118 0.000 1.029 48 I HN 0.002 nan 8.210 nan 0.000 0.458 49 E N 1.035 121.208 120.200 -0.045 0.000 2.444 49 E HA 0.388 4.738 4.350 0.000 0.000 0.191 49 E C 0.231 176.812 176.600 -0.032 0.000 1.041 49 E CA 0.269 56.647 56.400 -0.037 0.000 0.883 49 E CB 0.067 29.753 29.700 -0.023 0.000 1.024 49 E HN 0.280 nan 8.360 nan 0.000 0.470 50 A N -0.675 122.124 122.820 -0.035 0.000 3.426 50 A HA 0.256 4.576 4.320 0.000 0.000 0.222 50 A C 0.379 177.941 177.584 -0.036 0.000 1.090 50 A CA -0.139 51.879 52.037 -0.031 0.000 1.026 50 A CB -0.623 18.364 19.000 -0.022 0.000 1.342 50 A HN 0.282 nan 8.150 nan 0.000 0.695 51 C N -0.639 118.632 119.300 -0.048 0.000 2.683 51 C HA 0.356 4.816 4.460 0.000 0.000 0.491 51 C C 2.065 177.014 174.990 -0.069 0.000 1.342 51 C CA 1.188 60.174 59.018 -0.053 0.000 2.476 51 C CB -0.122 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 1.848 122.299 120.500 -0.081 0.000 2.090 52 R HA 0.224 4.564 4.340 0.000 0.000 0.219 52 R C 2.103 178.341 176.300 -0.104 0.000 1.100 52 R CA 2.090 58.121 56.100 -0.115 0.000 0.991 52 R CB -0.651 29.581 30.300 -0.114 0.000 0.893 52 R HN 0.725 nan 8.270 nan 0.000 0.443 53 I N -0.382 120.150 120.570 -0.062 0.000 2.335 53 I HA -0.161 4.009 4.170 0.000 0.000 0.251 53 I C 1.761 177.858 176.117 -0.033 0.000 1.129 53 I CA 1.485 62.764 61.300 -0.036 0.000 1.402 53 I CB -0.693 37.293 38.000 -0.023 0.000 1.069 53 I HN 0.028 nan 8.210 nan 0.000 0.424 54 V N -2.319 117.573 119.914 -0.038 0.000 3.041 54 V HA 0.034 4.154 4.120 0.000 0.000 0.260 54 V C 1.921 178.003 176.094 -0.020 0.000 1.105 54 V CA 0.991 63.275 62.300 -0.026 0.000 1.125 54 V CB -0.450 31.362 31.823 -0.019 0.000 0.730 54 V HN 0.342 nan 8.190 nan 0.000 0.479 55 M N 0.863 120.430 119.600 -0.056 0.000 2.453 55 M HA 0.354 4.834 4.480 0.000 0.000 0.239 55 M C 0.870 177.072 176.300 -0.164 0.000 1.151 55 M CA 0.183 55.432 55.300 -0.085 0.000 0.989 55 M CB -0.095 32.421 32.600 -0.141 0.000 1.548 55 M HN 0.380 nan 8.290 nan 0.000 0.479 56 S N -1.562 114.098 115.700 -0.067 0.000 2.941 56 S HA 0.212 4.682 4.470 0.000 0.000 0.248 56 S C 1.224 175.944 174.600 0.199 0.000 0.962 56 S CA -0.457 57.792 58.200 0.082 0.000 1.092 56 S CB 0.415 63.605 63.200 -0.017 0.000 1.113 56 S HN 0.284 nan 8.310 nan 0.000 0.512 57 R N 3.154 123.704 120.500 0.083 0.000 2.094 57 R HA -0.102 4.238 4.340 0.000 0.000 0.239 57 R C 0.856 177.120 176.300 -0.060 0.000 1.137 57 R CA 2.388 58.421 56.100 -0.112 0.000 0.943 57 R CB -0.258 29.855 30.300 -0.312 0.000 0.850 57 R HN 0.762 nan 8.270 nan 0.000 0.433 58 H N -3.974 115.206 119.070 0.184 0.000 4.046 58 H HA 0.076 4.632 4.556 0.000 0.000 0.218 58 H C 0.094 175.475 175.328 0.089 0.000 1.143 58 H CA 0.058 56.169 56.048 0.104 0.000 1.298 58 H CB -1.167 28.618 29.762 0.037 0.000 3.003 58 H HN 0.204 nan 8.280 nan 0.000 0.527 59 F N 0.774 120.836 119.950 0.187 0.000 2.171 59 F HA 0.299 4.826 4.527 0.000 0.000 0.300 59 F C 0.635 176.480 175.800 0.075 0.000 1.090 59 F CA 0.732 58.807 58.000 0.125 0.000 1.293 59 F CB 0.030 39.092 39.000 0.103 0.000 1.013 59 F HN 0.142 nan 8.300 nan 0.000 0.486 60 R N -0.833 118.977 120.500 -1.150 0.000 2.829 60 R HA 0.210 4.550 4.340 0.000 0.000 0.283 60 R C 0.702 176.552 176.300 -0.750 0.000 1.013 60 R CA -0.707 54.866 56.100 -0.878 0.000 0.848 60 R CB 0.865 30.694 30.300 -0.785 0.000 1.291 60 R HN -0.071 nan 8.270 nan 0.000 0.496 61 R N -0.061 120.210 120.500 -0.382 0.000 2.081 61 R HA 0.092 4.432 4.340 0.000 0.000 0.235 61 R C 1.141 177.323 176.300 -0.197 0.000 1.131 61 R CA 2.062 58.034 56.100 -0.215 0.000 0.960 61 R CB -0.326 29.897 30.300 -0.128 0.000 0.856 61 R HN 0.621 nan 8.270 nan 0.000 0.436 62 G N -2.976 105.693 108.800 -0.219 0.000 3.211 62 G HA2 0.577 4.537 3.960 0.000 0.000 0.262 62 G HA3 0.577 4.537 3.960 0.000 0.000 0.262 62 G C -0.906 173.968 174.900 -0.043 0.000 1.352 62 G CA -0.479 44.575 45.100 -0.077 0.000 1.004 62 G HN 0.416 nan 8.290 nan 0.000 0.559 63 G N -0.443 108.441 108.800 0.140 0.000 3.088 63 G HA2 0.404 4.364 3.960 0.000 0.000 0.620 63 G HA3 0.404 4.364 3.960 0.000 0.000 0.620 63 G C -1.350 173.693 174.900 0.238 0.000 1.375 63 G CA -0.820 44.454 45.100 0.290 0.000 1.016 63 G HN 0.558 nan 8.290 nan 0.000 0.590 64 K N 2.065 122.503 120.400 0.062 0.000 2.482 64 K HA 0.751 5.071 4.320 0.000 0.000 0.251 64 K C 0.605 177.102 176.600 -0.173 0.000 0.936 64 K CA -0.657 55.577 56.287 -0.088 0.000 0.791 64 K CB 2.622 35.050 32.500 -0.120 0.000 1.213 64 K HN 0.899 nan 8.250 nan 0.000 0.428 65 I N -2.345 118.057 120.570 -0.279 0.000 3.971 65 I HA 0.640 4.810 4.170 0.000 0.000 0.253 65 I C -1.029 174.794 176.117 -0.489 0.000 1.103 65 I CA -1.139 60.010 61.300 -0.252 0.000 1.343 65 I CB 1.149 39.053 38.000 -0.159 0.000 1.364 65 I HN 0.323 nan 8.210 nan 0.000 0.444 66 Y N 0.425 120.688 120.300 -0.062 0.000 2.524 66 Y HA 0.728 5.278 4.550 0.000 0.000 0.347 66 Y C -0.575 175.302 175.900 -0.038 0.000 1.005 66 Y CA -0.625 57.457 58.100 -0.031 0.000 1.025 66 Y CB 2.124 40.587 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 -0.487 175.699 176.117 0.115 0.000 1.103 67 I CA -1.202 60.145 61.300 0.079 0.000 0.985 67 I CB 2.091 40.106 38.000 0.025 0.000 1.240 67 I HN 0.732 nan 8.210 nan 0.000 0.464 68 R N 4.791 125.345 120.500 0.090 0.000 2.637 68 R HA 0.417 4.757 4.340 0.000 0.000 0.446 68 R C -0.925 175.426 176.300 0.085 0.000 1.024 68 R CA -0.109 56.046 56.100 0.090 0.000 1.080 68 R CB 0.341 30.695 30.300 0.090 0.000 1.421 68 R HN 0.527 nan 8.270 nan 0.000 0.593 69 I N -4.130 116.498 120.570 0.097 0.000 3.279 69 I HA 0.732 4.902 4.170 0.000 0.000 0.315 69 I C -1.424 174.815 176.117 0.203 0.000 1.187 69 I CA -1.434 59.932 61.300 0.109 0.000 0.953 69 I CB 2.284 40.310 38.000 0.045 0.000 1.279 69 I HN -0.117 nan 8.210 nan 0.000 0.465 70 F N 1.985 121.937 119.950 0.002 0.000 2.654 70 F HA 0.530 5.057 4.527 0.000 0.000 0.314 70 F C -2.707 173.093 175.800 0.001 0.000 1.116 70 F CA -1.356 56.651 58.000 0.011 0.000 1.017 70 F CB 2.110 41.129 39.000 0.032 0.000 1.285 70 F HN 0.337 nan 8.300 nan 0.000 0.448 71 P HA 0.035 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 0.546 63.464 63.100 -0.303 0.000 0.768 71 P CB 1.034 32.485 31.700 -0.415 0.000 0.758 72 D N 3.558 123.932 120.400 -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 0.748 54.717 54.000 -0.052 0.000 0.956 72 D CB -0.438 40.345 40.800 -0.030 0.000 1.011 72 D HN 0.492 nan 8.370 nan 0.000 0.404 73 K N 0.300 120.576 120.400 -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 -0.522 0.000 1.663 73 K CA 0.382 56.453 56.287 -0.361 0.000 1.222 73 K CB -2.285 29.870 32.500 -0.575 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 -0.472 176.734 177.300 -0.156 0.000 1.970 74 P CA 0.774 63.652 63.100 -0.370 0.000 1.766 74 P CB -0.126 31.415 31.700 -0.266 0.000 0.236 75 V N -1.842 118.040 119.914 -0.054 0.000 3.229 75 V HA 0.194 4.314 4.120 0.000 0.000 0.239 75 V C 0.137 176.200 176.094 -0.052 0.000 1.390 75 V CA 1.166 63.425 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 1.901 116.445 114.554 -0.017 0.000 1.377 76 T HA -0.152 4.198 4.350 0.000 0.000 0.677 76 T C 0.461 175.145 174.700 -0.026 0.000 0.963 76 T CA 1.090 63.180 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 0.319 4.639 4.320 0.000 0.000 0.199 77 K C 0.356 176.944 176.600 -0.021 0.000 1.061 77 K CA 1.011 57.282 56.287 -0.027 0.000 0.976 77 K CB 0.282 32.767 32.500 -0.025 0.000 0.898 77 K HN 0.755 nan 8.250 nan 0.000 0.492 78 K N -0.193 120.199 120.400 -0.013 0.000 5.226 78 K HA -0.164 4.156 4.320 0.000 0.000 0.572 78 K C -2.410 174.184 176.600 -0.011 0.000 2.579 78 K CA 0.274 56.555 56.287 -0.010 0.000 2.030 78 K CB -1.402 31.091 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 -0.333 176.960 177.300 -0.011 0.000 1.427 79 P CA 0.624 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 -1.829 120.985 122.820 -0.010 0.000 2.861 80 A HA 0.078 4.398 4.320 0.000 0.000 0.195 80 A C 1.133 178.712 177.584 -0.009 0.000 1.370 80 A CA -0.261 51.769 52.037 -0.011 0.000 1.377 80 A CB -0.754 18.238 19.000 -0.013 0.000 1.144 80 A HN 0.258 nan 8.150 nan 0.000 0.628 81 E N 0.382 120.577 120.200 -0.007 0.000 2.158 81 E HA -0.006 4.344 4.350 0.000 0.000 0.191 81 E C 0.214 176.810 176.600 -0.006 0.000 0.982 81 E CA 1.901 58.297 56.400 -0.006 0.000 0.823 81 E CB 0.361 30.058 29.700 -0.004 0.000 0.766 81 E HN 0.567 nan 8.360 nan 0.000 0.468 82 T N 0.256 114.806 114.554 -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 -0.655 61.442 62.100 -0.006 0.000 1.302 82 T CB -0.525 68.341 68.868 -0.004 0.000 1.026 82 T HN 0.147 nan 8.240 nan 0.000 0.551 83 R N 3.068 123.563 120.500 -0.008 0.000 2.540 83 R HA 0.506 4.846 4.340 0.000 0.000 0.317 83 R C -0.151 176.144 176.300 -0.008 0.000 1.233 83 R CA 0.103 56.197 56.100 -0.009 0.000 1.003 83 R CB -0.522 29.771 30.300 -0.012 0.000 1.034 83 R HN 0.380 nan 8.270 nan 0.000 0.483 84 M N 2.117 121.714 119.600 -0.006 0.000 4.816 84 M HA 0.315 4.795 4.480 0.000 0.000 0.560 84 M C -0.457 175.841 176.300 -0.003 0.000 2.256 84 M CA -0.116 55.182 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 -0.329 108.469 108.800 -0.003 0.000 2.871 85 G HA2 0.564 4.524 3.960 0.000 0.000 0.282 85 G HA3 0.564 4.524 3.960 0.000 0.000 0.282 85 G C -0.305 174.595 174.900 -0.001 0.000 1.212 85 G CA -0.602 44.497 45.100 -0.001 0.000 0.812 85 G HN 0.235 nan 8.290 nan 0.000 0.547 86 K N -0.779 119.622 120.400 0.002 0.000 2.165 86 K HA 0.545 4.865 4.320 0.000 0.000 0.213 86 K C 1.034 177.634 176.600 -0.000 0.000 1.036 86 K CA 0.666 56.955 56.287 0.003 0.000 0.981 86 K CB -0.069 32.436 32.500 0.009 0.000 1.059 86 K HN 0.664 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 -0.876 174.027 174.900 0.005 0.000 1.273 87 G CA -0.114 44.985 45.100 -0.000 0.000 0.798 87 G HN 0.149 nan 8.290 nan 0.000 0.509 88 K N -2.442 117.961 120.400 0.004 0.000 2.775 88 K HA 0.555 4.875 4.320 0.000 0.000 0.291 88 K C 0.129 176.736 176.600 0.012 0.000 2.450 88 K CA 0.912 57.205 56.287 0.010 0.000 1.301 88 K CB 0.291 32.794 32.500 0.006 0.000 2.963 88 K HN 1.479 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 0.167 175.081 174.900 0.023 0.000 1.423 89 G CA -0.029 45.080 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 0.008 4.328 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 3.114 55.212 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 -0.525 119.444 119.914 0.092 0.000 5.359 91 V HA -0.340 3.780 4.120 0.000 0.000 0.278 91 V C 0.523 176.647 176.094 0.049 0.000 0.622 91 V CA 2.561 64.874 62.300 0.023 0.000 0.649 91 V CB -1.784 30.039 31.823 0.001 0.000 0.408 91 V HN 0.865 nan 8.190 nan 0.000 0.918 92 E N -0.542 119.748 120.200 0.150 0.000 3.769 92 E HA 0.409 4.759 4.350 0.000 0.000 0.265 92 E C -0.678 176.120 176.600 0.328 0.000 1.260 92 E CA -0.073 56.422 56.400 0.159 0.000 1.835 92 E CB 0.506 30.255 29.700 0.082 0.000 1.819 92 E HN 0.422 nan 8.360 nan 0.000 0.824 93 Y N -1.496 118.838 120.300 0.058 0.000 2.533 93 Y HA -0.123 4.427 4.550 0.000 0.000 0.021 93 Y C -1.175 174.911 175.900 0.310 0.000 1.731 93 Y CA 0.213 58.380 58.100 0.113 0.000 1.401 93 Y CB -0.699 37.796 38.460 0.059 0.000 2.048 93 Y HN 0.324 nan 8.280 nan 0.000 0.258 94 W N 1.906 123.182 121.300 -0.041 0.000 3.248 94 W HA 0.572 5.232 4.660 0.000 0.000 0.311 94 W C 0.383 176.855 176.519 -0.078 0.000 1.258 94 W CA -0.476 56.848 57.345 -0.036 0.000 1.191 94 W CB 0.731 30.174 29.460 -0.029 0.000 1.389 94 W HN 0.421 nan 8.180 nan 0.000 0.561 95 V N 0.224 120.030 119.914 -0.181 0.000 2.391 95 V HA 0.262 4.382 4.120 0.000 0.000 0.237 95 V C 0.869 176.898 176.094 -0.108 0.000 1.046 95 V CA 1.065 63.268 62.300 -0.162 0.000 1.053 95 V CB -0.995 30.696 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 -0.015 4.455 4.470 0.000 0.000 0.857 96 S C -0.566 173.987 174.600 -0.079 0.000 1.108 96 S CA 0.471 58.605 58.200 -0.110 0.000 1.109 96 S CB -0.947 62.291 63.200 0.064 0.000 0.774 96 S HN 2.273 nan 8.310 nan 0.000 0.261 97 V N 2.426 122.292 119.914 -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 0.889 32.688 31.823 -0.040 0.000 1.055 97 V HN 1.550 nan 8.190 nan 0.000 0.478 98 V N -0.645 119.272 119.914 0.005 0.000 4.822 98 V HA 0.594 4.714 4.120 0.000 0.000 0.163 98 V C -0.358 175.765 176.094 0.048 0.000 0.972 98 V CA 0.356 62.669 62.300 0.022 0.000 1.430 98 V CB 1.443 33.291 31.823 0.043 0.000 2.168 98 V HN 0.983 nan 8.190 nan 0.000 0.434 99 K N 2.327 122.788 120.400 0.103 0.000 3.320 99 K HA 0.431 4.751 4.320 0.000 0.000 0.194 99 K C -2.842 173.900 176.600 0.237 0.000 1.085 99 K CA -1.235 55.153 56.287 0.168 0.000 0.901 99 K CB 0.789 33.413 32.500 0.207 0.000 0.765 99 K HN 0.465 nan 8.250 nan 0.000 0.480 100 P HA 0.223 nan 4.420 nan 0.000 0.281 100 P C 0.277 177.631 177.300 0.090 0.000 1.264 100 P CA -0.076 63.093 63.100 0.115 0.000 0.824 100 P CB 1.243 32.991 31.700 0.080 0.000 1.092 101 G N 0.986 109.881 108.800 0.159 0.000 2.539 101 G HA2 0.361 4.321 3.960 0.000 0.000 0.258 101 G HA3 0.361 4.321 3.960 0.000 0.000 0.258 101 G C 0.703 175.629 174.900 0.043 0.000 1.202 101 G CA -0.503 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 0.378 120.848 120.500 -0.051 0.000 2.495 102 R HA 0.145 4.485 4.340 0.000 0.000 0.299 102 R C -0.130 176.126 176.300 -0.072 0.000 0.902 102 R CA 0.171 56.250 56.100 -0.035 0.000 1.103 102 R CB -0.266 30.011 30.300 -0.038 0.000 1.750 102 R HN 0.441 nan 8.270 nan 0.000 0.480 103 V N 0.720 120.564 119.914 -0.117 0.000 4.491 103 V HA 0.290 4.410 4.120 0.000 0.000 0.164 103 V C -0.196 175.808 176.094 -0.150 0.000 1.146 103 V CA 0.366 62.567 62.300 -0.166 0.000 1.322 103 V CB -0.301 31.431 31.823 -0.151 0.000 1.741 103 V HN 0.113 nan 8.190 nan 0.000 0.542 104 M N 0.681 120.230 119.600 -0.084 0.000 3.948 104 M HA -0.149 4.331 4.480 0.000 0.000 0.158 104 M C -0.846 175.501 176.300 0.079 0.000 1.516 104 M CA 0.531 55.865 55.300 0.056 0.000 1.066 104 M CB -1.687 30.954 32.600 0.069 0.000 1.338 104 M HN 0.207 nan 8.290 nan 0.000 0.295 105 F N 1.139 121.142 119.950 0.089 0.000 2.485 105 F HA 0.353 4.880 4.527 0.000 0.000 0.327 105 F C 1.410 177.251 175.800 0.070 0.000 1.203 105 F CA 0.074 58.110 58.000 0.060 0.000 1.295 105 F CB 0.466 39.472 39.000 0.011 0.000 1.191 105 F HN 0.464 nan 8.300 nan 0.000 0.588 106 E N -0.502 119.844 120.200 0.244 0.000 2.789 106 E HA 0.178 4.528 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 0.055 56.553 56.400 0.162 0.000 1.201 106 E CB 0.340 30.122 29.700 0.136 0.000 1.069 106 E HN 0.315 nan 8.360 nan 0.000 0.499 107 V N -0.192 119.811 119.914 0.147 0.000 2.865 107 V HA 0.636 4.756 4.120 0.000 0.000 0.163 107 V C 1.126 177.241 176.094 0.035 0.000 1.150 107 V CA 0.784 63.141 62.300 0.094 0.000 1.413 107 V CB 0.010 31.904 31.823 0.118 0.000 1.014 107 V HN 0.259 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 0.415 4.735 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 0.765 52.769 52.037 -0.056 0.000 2.723 108 A CB -0.905 18.078 19.000 -0.028 0.000 2.842 108 A HN 0.842 nan 8.150 nan 0.000 1.249 109 G N 0.148 108.905 108.800 -0.072 0.000 2.507 109 G HA2 -0.106 3.854 3.960 0.000 0.000 0.221 109 G HA3 -0.106 3.854 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 2.084 47.135 45.100 -0.081 0.000 0.751 109 G HN 1.205 nan 8.290 nan 0.000 0.574 110 V N 0.285 120.136 119.914 -0.106 0.000 2.427 110 V HA -0.098 4.022 4.120 0.000 0.000 0.248 110 V C 2.317 178.222 176.094 -0.314 0.000 1.051 110 V CA 3.009 65.231 62.300 -0.131 0.000 1.048 110 V CB -0.565 31.242 31.823 -0.027 0.000 0.666 110 V HN 0.655 nan 8.190 nan 0.000 0.456 111 T N 0.382 114.686 114.554 -0.416 0.000 13.341 111 T HA -0.322 4.028 4.350 0.000 0.000 0.419 111 T C 0.813 174.791 174.700 -1.203 0.000 1.441 111 T CA 1.867 63.553 62.100 -0.691 0.000 2.358 111 T CB -1.085 67.473 68.868 -0.517 0.000 2.804 111 T HN 0.891 nan 8.240 nan 0.000 0.594 112 E N 1.098 120.712 120.200 -0.976 0.000 3.586 112 E HA 0.213 4.563 4.350 0.000 0.000 0.175 112 E C 0.597 176.949 176.600 -0.414 0.000 0.980 112 E CA -0.177 55.565 56.400 -1.097 0.000 1.391 112 E CB 0.276 29.806 29.700 -0.284 0.000 1.101 112 E HN 0.532 nan 8.360 nan 0.000 0.440 113 E N 0.896 120.908 120.200 -0.312 0.000 2.130 113 E HA -0.151 4.199 4.350 0.000 0.000 0.196 113 E C 1.091 177.776 176.600 0.141 0.000 0.998 113 E CA 1.156 57.543 56.400 -0.022 0.000 0.806 113 E CB 0.175 29.891 29.700 0.026 0.000 0.738 113 E HN 0.390 nan 8.360 nan 0.000 0.459 114 Q N -1.068 118.946 119.800 0.358 0.000 2.320 114 Q HA 0.199 4.539 4.340 0.000 0.000 0.201 114 Q C 0.543 176.760 176.000 0.362 0.000 0.910 114 Q CA 0.215 56.229 55.803 0.353 0.000 0.946 114 Q CB 1.011 29.910 28.738 0.269 0.000 1.062 114 Q HN 0.112 nan 8.270 nan 0.000 0.503 115 A N 0.263 123.328 122.820 0.408 0.000 2.676 115 A HA 0.207 4.527 4.320 0.000 0.000 0.297 115 A C 1.263 178.944 177.584 0.161 0.000 1.132 115 A CA -0.216 52.000 52.037 0.298 0.000 0.972 115 A CB 0.253 19.522 19.000 0.449 0.000 1.197 115 A HN 0.095 nan 8.150 nan 0.000 0.524 116 K N -0.462 120.023 120.400 0.142 0.000 2.424 116 K HA 0.144 4.464 4.320 0.000 0.000 0.198 116 K C -0.002 176.687 176.600 0.148 0.000 1.190 116 K CA 0.359 56.712 56.287 0.110 0.000 0.935 116 K CB 0.451 32.991 32.500 0.067 0.000 1.087 116 K HN 0.195 nan 8.250 nan 0.000 0.524 117 E N 0.290 120.571 120.200 0.135 0.000 2.736 117 E HA 0.197 4.547 4.350 0.000 0.000 0.208 117 E C 0.101 176.762 176.600 0.103 0.000 0.996 117 E CA 0.009 56.477 56.400 0.113 0.000 1.104 117 E CB 1.622 31.371 29.700 0.081 0.000 1.111 117 E HN 0.330 nan 8.360 nan 0.000 0.455 118 A N 0.018 122.923 122.820 0.141 0.000 1.993 118 A HA 0.056 4.376 4.320 0.000 0.000 0.207 118 A C 1.515 179.199 177.584 0.167 0.000 1.224 118 A CA -0.054 52.053 52.037 0.117 0.000 0.749 118 A CB -0.255 18.816 19.000 0.118 0.000 0.884 118 A HN 0.204 nan 8.150 nan 0.000 0.467 119 F N 1.497 121.467 119.950 0.033 0.000 2.604 119 F HA 0.032 4.559 4.527 0.000 0.000 0.298 119 F C 1.948 177.770 175.800 0.037 0.000 1.131 119 F CA 0.810 58.831 58.000 0.036 0.000 1.457 119 F CB -0.237 38.783 39.000 0.033 0.000 1.095 119 F HN 0.242 nan 8.300 nan 0.000 0.574 120 R N 1.144 121.682 120.500 0.064 0.000 2.126 120 R HA -0.126 4.214 4.340 0.000 0.000 0.224 120 R C 0.724 176.974 176.300 -0.082 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 1.335 122.538 121.223 -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 0.528 55.350 54.840 -0.031 0.000 1.217 121 L CB -1.361 40.688 42.059 -0.016 0.000 1.420 121 L HN 0.490 nan 8.230 nan 0.000 0.434 122 A N -0.214 122.558 122.820 -0.080 0.000 2.667 122 A HA 0.571 4.891 4.320 0.000 0.000 0.291 122 A C 1.094 178.624 177.584 -0.089 0.000 1.123 122 A CA -0.042 51.973 52.037 -0.037 0.000 0.832 122 A CB 0.573 19.555 19.000 -0.029 0.000 1.396 122 A HN 0.500 nan 8.150 nan 0.000 0.401 123 G N 0.222 109.095 108.800 0.122 0.000 2.422 123 G HA2 0.054 4.014 3.960 0.000 0.000 0.218 123 G HA3 0.054 4.014 3.960 0.000 0.000 0.218 123 G C 0.793 175.900 174.900 0.345 0.000 1.140 123 G CA 1.300 46.451 45.100 0.084 0.000 0.775 123 G HN 0.797 nan 8.290 nan 0.000 0.545 124 H N -0.111 119.244 119.070 0.475 0.000 2.584 124 H HA 0.527 5.083 4.556 0.000 0.000 0.299 124 H C -0.017 175.479 175.328 0.280 0.000 1.548 124 H CA -0.473 55.801 56.048 0.377 0.000 1.544 124 H CB 0.750 30.587 29.762 0.124 0.000 1.732 124 H HN -0.175 nan 8.280 nan 0.000 0.813 125 K N 1.760 122.149 120.400 -0.018 0.000 2.211 125 K HA 0.295 4.615 4.320 0.000 0.000 0.275 125 K C -0.965 175.770 176.600 0.226 0.000 1.024 125 K CA -0.262 56.144 56.287 0.199 0.000 0.887 125 K CB 0.856 33.328 32.500 -0.046 0.000 1.084 125 K HN 0.429 nan 8.250 nan 0.000 0.463 126 L N 4.450 125.839 121.223 0.277 0.000 2.481 126 L HA 0.302 4.643 4.340 0.000 0.000 0.255 126 L C -2.405 174.446 176.870 -0.033 0.000 1.192 126 L CA -1.869 53.054 54.840 0.137 0.000 0.924 126 L CB 1.290 43.476 42.059 0.212 0.000 1.179 126 L HN 0.230 nan 8.230 nan 0.000 0.491 127 P HA 0.171 nan 4.420 nan 0.000 0.274 127 P C 0.954 178.177 177.300 -0.129 0.000 1.264 127 P CA -0.151 62.858 63.100 -0.151 0.000 0.795 127 P CB 0.933 32.568 31.700 -0.108 0.000 1.064 128 I N -4.526 115.946 120.570 -0.163 0.000 3.300 128 I HA 0.122 4.292 4.170 0.000 0.000 0.279 128 I C 0.236 176.153 176.117 -0.334 0.000 1.172 128 I CA -0.038 61.139 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 0.964 120.582 119.800 -0.304 0.000 0.833 129 Q HA -0.195 4.145 4.340 0.000 0.000 0.346 129 Q C 0.185 175.840 176.000 -0.576 0.000 1.057 129 Q CA 1.971 57.599 55.803 -0.291 0.000 0.455 129 Q CB -1.144 27.513 28.738 -0.135 0.000 5.217 129 Q HN 0.741 nan 8.270 nan 0.000 0.410 130 T N -1.971 112.362 114.554 -0.368 0.000 2.774 130 T HA 0.580 4.930 4.350 0.000 0.000 0.325 130 T C -2.065 172.622 174.700 -0.022 0.000 1.753 130 T CA -0.374 61.513 62.100 -0.355 0.000 1.024 130 T CB 1.334 70.036 68.868 -0.276 0.000 1.628 130 T HN 0.555 nan 8.240 nan 0.000 0.497 131 K N 0.000 120.455 120.400 0.091 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