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 3n59_1_J DATA FIRST_RESID 3 DATA SEQUENCE LIVNVINGPN LGRLGRXXXX XXGGTTHDEL VALIEREAAE LGLKAVVRQS DATA SEQUENCE DSEAQLLDWI HQAADAAEPV ILNAGGLTHT SVALRDACAE LSAPLIEVHI DATA SEQUENCE SNVHAREEFR RHSYLSPIAT GVIVGLGIQG YLLALRYLAE H 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 3 L HA 0.000 nan 4.340 nan 0.000 0.249 3 L C 0.000 176.869 176.870 -0.002 0.000 1.165 3 L CA 0.000 54.839 54.840 -0.001 0.000 0.813 3 L CB 0.000 42.058 42.059 -0.002 0.000 0.961 4 I N 1.640 122.209 120.570 -0.000 0.000 2.331 4 I HA 0.451 4.621 4.170 0.000 0.000 0.292 4 I C -0.454 175.663 176.117 -0.000 0.000 0.998 4 I CA -0.579 60.718 61.300 -0.005 0.000 1.267 4 I CB 1.632 39.628 38.000 -0.006 0.000 1.386 4 I HN -0.134 nan 8.210 nan 0.000 0.476 5 V N 6.386 126.297 119.914 -0.005 0.000 2.487 5 V HA 0.316 4.436 4.120 0.000 0.000 0.298 5 V C -0.211 175.873 176.094 -0.017 0.000 1.028 5 V CA -0.861 61.440 62.300 0.001 0.000 0.860 5 V CB 1.834 33.666 31.823 0.015 0.000 0.991 5 V HN 0.647 nan 8.190 nan 0.000 0.427 6 N N 3.399 122.089 118.700 -0.017 0.000 2.419 6 N HA 0.375 5.115 4.740 0.000 0.000 0.264 6 N C -0.781 174.711 175.510 -0.030 0.000 1.031 6 N CA -0.222 52.800 53.050 -0.047 0.000 0.951 6 N CB 2.314 40.773 38.487 -0.046 0.000 1.101 6 N HN 0.378 nan 8.380 nan 0.000 0.488 7 V N 4.584 124.465 119.914 -0.056 0.000 2.328 7 V HA 0.398 4.518 4.120 0.000 0.000 0.278 7 V C 0.340 176.407 176.094 -0.045 0.000 1.021 7 V CA -0.533 61.759 62.300 -0.013 0.000 0.838 7 V CB 0.504 32.314 31.823 -0.022 0.000 0.999 7 V HN 0.486 nan 8.190 nan 0.000 0.447 8 I N 5.211 125.791 120.570 0.017 0.000 2.362 8 I HA 0.454 4.624 4.170 0.000 0.000 0.289 8 I C -0.262 175.919 176.117 0.107 0.000 0.994 8 I CA -0.341 60.980 61.300 0.035 0.000 1.158 8 I CB 1.478 39.531 38.000 0.088 0.000 1.315 8 I HN 0.481 nan 8.210 nan 0.000 0.451 9 N N 4.498 123.274 118.700 0.126 0.000 2.400 9 N HA 0.458 5.198 4.740 0.000 0.000 0.288 9 N C 0.128 175.717 175.510 0.131 0.000 1.024 9 N CA -0.212 52.925 53.050 0.146 0.000 0.894 9 N CB 2.347 40.945 38.487 0.184 0.000 1.173 9 N HN 0.750 nan 8.380 nan 0.000 0.487 10 G N 1.473 110.329 108.800 0.093 0.000 2.509 10 G HA2 0.359 4.319 3.960 0.000 0.000 0.269 10 G HA3 0.359 4.319 3.960 0.000 0.000 0.269 10 G C -2.531 172.399 174.900 0.049 0.000 1.416 10 G CA -1.045 44.096 45.100 0.069 0.000 1.052 10 G HN 0.289 nan 8.290 nan 0.000 0.542 11 P HA 0.034 nan 4.420 nan 0.000 0.265 11 P C -0.029 177.293 177.300 0.036 0.000 1.187 11 P CA 0.403 63.520 63.100 0.028 0.000 0.766 11 P CB 0.323 32.040 31.700 0.030 0.000 0.820 12 N N 0.252 118.966 118.700 0.023 0.000 2.900 12 N HA -0.194 4.547 4.740 0.000 0.000 0.240 12 N C 0.579 176.109 175.510 0.033 0.000 0.953 12 N CA 0.881 53.948 53.050 0.029 0.000 0.950 12 N CB -1.711 36.805 38.487 0.047 0.000 1.102 12 N HN 0.388 nan 8.380 nan 0.000 0.593 13 L N 0.015 121.254 121.223 0.027 0.000 2.558 13 L HA 0.135 4.475 4.340 0.000 0.000 0.225 13 L C 2.220 179.086 176.870 -0.007 0.000 1.128 13 L CA 0.973 55.845 54.840 0.054 0.000 0.868 13 L CB 0.016 42.135 42.059 0.100 0.000 1.006 13 L HN 0.268 nan 8.230 nan 0.000 0.454 14 G N -0.802 107.928 108.800 -0.117 0.000 2.920 14 G HA2 -0.086 3.874 3.960 0.000 0.000 0.208 14 G HA3 -0.086 3.874 3.960 0.000 0.000 0.208 14 G C 1.471 176.351 174.900 -0.034 0.000 1.159 14 G CA -0.160 44.827 45.100 -0.188 0.000 0.784 14 G HN 0.110 nan 8.290 nan 0.000 0.535 15 R N -0.055 120.448 120.500 0.005 0.000 2.334 15 R HA 0.252 4.592 4.340 0.000 0.000 0.216 15 R C 0.553 176.880 176.300 0.045 0.000 0.905 15 R CA -0.405 55.710 56.100 0.025 0.000 1.064 15 R CB -0.333 29.982 30.300 0.024 0.000 1.046 15 R HN 0.310 nan 8.270 nan 0.000 0.508 16 L N 0.329 121.593 121.223 0.067 0.000 2.559 16 L HA -0.063 4.277 4.340 0.000 0.000 0.282 16 L C 1.602 178.505 176.870 0.055 0.000 1.232 16 L CA 1.237 56.121 54.840 0.073 0.000 0.885 16 L CB 0.186 42.304 42.059 0.098 0.000 1.131 16 L HN 0.466 nan 8.230 nan 0.000 0.498 17 G N 2.704 111.531 108.800 0.045 0.000 4.686 17 G HA2 -0.234 3.726 3.960 0.000 0.000 0.235 17 G HA3 -0.234 3.726 3.960 0.000 0.000 0.235 17 G C 0.308 175.225 174.900 0.029 0.000 1.589 17 G CA 0.103 45.224 45.100 0.034 0.000 1.172 17 G HN 0.736 nan 8.290 nan 0.000 0.660 26 G N -0.586 108.229 108.800 0.026 0.000 3.215 26 G HA2 0.394 4.354 3.960 0.000 0.000 0.236 26 G HA3 0.394 4.354 3.960 0.000 0.000 0.236 26 G C 0.313 175.225 174.900 0.020 0.000 1.029 26 G CA 1.002 46.115 45.100 0.022 0.000 0.909 26 G HN 0.741 nan 8.290 nan 0.000 0.543 27 T N 2.634 117.201 114.554 0.020 0.000 2.853 27 T HA 0.400 4.750 4.350 0.000 0.000 0.298 27 T C 0.950 175.660 174.700 0.017 0.000 0.978 27 T CA 0.372 62.479 62.100 0.011 0.000 1.152 27 T CB 1.156 70.027 68.868 0.005 0.000 0.914 27 T HN 0.365 nan 8.240 nan 0.000 0.539 28 T N 0.300 114.862 114.554 0.013 0.000 2.788 28 T HA 0.160 4.510 4.350 0.000 0.000 0.280 28 T C 1.278 175.995 174.700 0.028 0.000 0.984 28 T CA -0.671 61.449 62.100 0.033 0.000 0.972 28 T CB 0.746 69.633 68.868 0.032 0.000 1.039 28 T HN 0.684 nan 8.240 nan 0.000 0.530 29 H N 0.207 119.260 119.070 -0.029 0.000 2.357 29 H HA -0.083 4.473 4.556 0.000 0.000 0.301 29 H C 1.337 176.626 175.328 -0.064 0.000 1.082 29 H CA 1.944 57.960 56.048 -0.053 0.000 1.342 29 H CB -0.099 29.639 29.762 -0.040 0.000 1.389 29 H HN 0.673 nan 8.280 nan 0.000 0.511 30 D N 0.719 121.138 120.400 0.031 0.000 2.123 30 D HA -0.146 4.494 4.640 0.000 0.000 0.196 30 D C 2.041 178.290 176.300 -0.086 0.000 0.992 30 D CA 1.138 55.127 54.000 -0.020 0.000 0.833 30 D CB -0.133 40.676 40.800 0.014 0.000 0.954 30 D HN 0.611 nan 8.370 nan 0.000 0.455 31 E N -0.005 120.150 120.200 -0.075 0.000 2.107 31 E HA -0.121 4.229 4.350 0.000 0.000 0.191 31 E C 2.067 178.590 176.600 -0.128 0.000 0.982 31 E CA 0.122 56.474 56.400 -0.079 0.000 0.809 31 E CB -0.016 29.656 29.700 -0.047 0.000 0.756 31 E HN 0.102 nan 8.360 nan 0.000 0.459 32 L N 0.798 121.902 121.223 -0.198 0.000 2.017 32 L HA -0.159 4.181 4.340 0.000 0.000 0.208 32 L C 2.168 178.841 176.870 -0.328 0.000 1.073 32 L CA 1.438 56.107 54.840 -0.285 0.000 0.745 32 L CB -0.426 41.390 42.059 -0.405 0.000 0.894 32 L HN -0.055 nan 8.230 nan 0.000 0.432 33 V N 0.427 120.113 119.914 -0.380 0.000 2.282 33 V HA -0.351 3.769 4.120 0.000 0.000 0.249 33 V C 2.856 178.845 176.094 -0.175 0.000 1.057 33 V CA 1.842 63.968 62.300 -0.290 0.000 1.032 33 V CB -1.579 30.101 31.823 -0.240 0.000 0.645 33 V HN 0.646 nan 8.190 nan 0.000 0.447 34 A N -0.536 122.202 122.820 -0.137 0.000 1.902 34 A HA -0.179 4.141 4.320 0.000 0.000 0.217 34 A C 2.253 179.788 177.584 -0.081 0.000 1.181 34 A CA 1.930 53.913 52.037 -0.090 0.000 0.623 34 A CB -0.562 18.397 19.000 -0.068 0.000 0.818 34 A HN 0.493 nan 8.150 nan 0.000 0.443 35 L N -0.651 120.516 121.223 -0.093 0.000 2.017 35 L HA -0.196 4.144 4.340 0.000 0.000 0.208 35 L C 2.522 179.353 176.870 -0.067 0.000 1.073 35 L CA 1.429 56.227 54.840 -0.070 0.000 0.745 35 L CB -0.417 41.601 42.059 -0.068 0.000 0.894 35 L HN 0.409 nan 8.230 nan 0.000 0.432 36 I N -0.542 119.966 120.570 -0.102 0.000 2.179 36 I HA -0.288 3.882 4.170 0.000 0.000 0.242 36 I C 2.407 178.488 176.117 -0.060 0.000 1.088 36 I CA 1.350 62.600 61.300 -0.083 0.000 1.357 36 I CB -0.293 37.623 38.000 -0.140 0.000 1.051 36 I HN 0.274 nan 8.210 nan 0.000 0.409 37 E N 0.318 120.475 120.200 -0.072 0.000 2.077 37 E HA -0.236 4.114 4.350 0.000 0.000 0.193 37 E C 2.331 178.909 176.600 -0.038 0.000 0.989 37 E CA 0.743 57.110 56.400 -0.054 0.000 0.800 37 E CB -0.115 29.549 29.700 -0.060 0.000 0.746 37 E HN 0.256 nan 8.360 nan 0.000 0.452 38 R N 1.204 121.682 120.500 -0.037 0.000 2.081 38 R HA -0.172 4.168 4.340 0.000 0.000 0.235 38 R C 1.993 178.283 176.300 -0.017 0.000 1.131 38 R CA 1.514 57.598 56.100 -0.025 0.000 0.960 38 R CB -0.071 30.214 30.300 -0.025 0.000 0.856 38 R HN 0.087 nan 8.270 nan 0.000 0.436 39 E N 0.054 120.245 120.200 -0.015 0.000 2.107 39 E HA -0.042 4.308 4.350 0.000 0.000 0.191 39 E C 1.687 178.286 176.600 -0.001 0.000 0.982 39 E CA 1.417 57.815 56.400 -0.003 0.000 0.809 39 E CB -0.140 29.563 29.700 0.005 0.000 0.756 39 E HN 0.365 nan 8.360 nan 0.000 0.459 40 A N 0.724 123.540 122.820 -0.007 0.000 1.898 40 A HA -0.010 4.310 4.320 0.000 0.000 0.216 40 A C 2.415 179.994 177.584 -0.008 0.000 1.181 40 A CA 1.772 53.806 52.037 -0.005 0.000 0.620 40 A CB -0.929 18.064 19.000 -0.013 0.000 0.819 40 A HN 0.374 nan 8.150 nan 0.000 0.442 41 A N -0.453 122.360 122.820 -0.012 0.000 1.902 41 A HA -0.087 4.233 4.320 0.000 0.000 0.217 41 A C 1.972 179.551 177.584 -0.008 0.000 1.181 41 A CA 1.903 53.934 52.037 -0.011 0.000 0.623 41 A CB -0.664 18.327 19.000 -0.014 0.000 0.818 41 A HN 0.429 nan 8.150 nan 0.000 0.443 42 E N -0.707 119.490 120.200 -0.006 0.000 2.268 42 E HA -0.022 4.328 4.350 0.000 0.000 0.195 42 E C 1.710 178.309 176.600 -0.002 0.000 0.995 42 E CA 1.063 57.461 56.400 -0.004 0.000 0.836 42 E CB -0.351 29.348 29.700 -0.002 0.000 0.763 42 E HN 0.707 nan 8.360 nan 0.000 0.491 43 L N -1.166 120.057 121.223 -0.001 0.000 2.585 43 L HA 0.344 4.684 4.340 0.000 0.000 0.226 43 L C 1.646 178.514 176.870 -0.004 0.000 1.113 43 L CA 0.487 55.327 54.840 0.000 0.000 0.876 43 L CB 0.374 42.437 42.059 0.007 0.000 1.072 43 L HN 0.439 nan 8.230 nan 0.000 0.468 44 G N 0.852 109.649 108.800 -0.005 0.000 2.165 44 G HA2 -0.222 3.738 3.960 0.000 0.000 0.226 44 G HA3 -0.222 3.738 3.960 0.000 0.000 0.226 44 G C -0.301 174.595 174.900 -0.007 0.000 1.035 44 G CA -0.209 44.887 45.100 -0.007 0.000 0.744 44 G HN 0.178 nan 8.290 nan 0.000 0.501 45 L N -0.956 120.263 121.223 -0.006 0.000 2.333 45 L HA 0.704 5.044 4.340 0.000 0.000 0.263 45 L C 0.259 177.123 176.870 -0.010 0.000 1.014 45 L CA -1.167 53.670 54.840 -0.005 0.000 0.820 45 L CB 2.232 44.291 42.059 0.000 0.000 1.352 45 L HN 0.079 nan 8.230 nan 0.000 0.421 46 K N 1.470 121.863 120.400 -0.012 0.000 2.235 46 K HA 0.742 5.062 4.320 0.000 0.000 0.266 46 K C -1.128 175.458 176.600 -0.024 0.000 0.980 46 K CA -0.453 55.822 56.287 -0.019 0.000 0.849 46 K CB 1.701 34.190 32.500 -0.019 0.000 1.098 46 K HN 0.694 nan 8.250 nan 0.000 0.445 47 A N 3.813 126.613 122.820 -0.034 0.000 2.288 47 A HA 0.452 4.772 4.320 0.000 0.000 0.320 47 A C -0.901 176.642 177.584 -0.068 0.000 1.217 47 A CA -0.694 51.316 52.037 -0.045 0.000 0.840 47 A CB 1.177 20.150 19.000 -0.045 0.000 1.179 47 A HN 0.461 nan 8.150 nan 0.000 0.504 48 V N 4.134 123.998 119.914 -0.084 0.000 2.311 48 V HA 0.309 4.429 4.120 0.000 0.000 0.275 48 V C -0.269 175.725 176.094 -0.166 0.000 1.022 48 V CA -0.386 61.840 62.300 -0.122 0.000 0.830 48 V CB 1.083 32.828 31.823 -0.129 0.000 1.012 48 V HN 0.610 nan 8.190 nan 0.000 0.452 49 V N 6.455 126.267 119.914 -0.169 0.000 2.370 49 V HA 0.593 4.713 4.120 0.000 0.000 0.283 49 V C 0.119 176.085 176.094 -0.214 0.000 1.023 49 V CA -0.632 61.559 62.300 -0.182 0.000 0.857 49 V CB 1.311 33.027 31.823 -0.179 0.000 0.985 49 V HN 0.827 nan 8.190 nan 0.000 0.443 50 R N 3.080 123.395 120.500 -0.309 0.000 2.673 50 R HA 0.598 4.938 4.340 0.000 0.000 0.281 50 R C -1.175 174.989 176.300 -0.226 0.000 0.991 50 R CA -0.749 55.072 56.100 -0.464 0.000 0.896 50 R CB 2.484 32.002 30.300 -1.304 0.000 1.201 50 R HN 0.621 nan 8.270 nan 0.000 0.457 51 Q N 1.638 121.426 119.800 -0.021 0.000 2.356 51 Q HA 0.508 4.848 4.340 0.000 0.000 0.270 51 Q C -1.640 174.522 176.000 0.270 0.000 1.058 51 Q CA -0.244 55.606 55.803 0.079 0.000 0.802 51 Q CB 2.505 31.068 28.738 -0.291 0.000 1.303 51 Q HN 0.612 nan 8.270 nan 0.000 0.444 52 S N 2.413 118.273 115.700 0.266 0.000 2.533 52 S HA 0.358 4.828 4.470 0.000 0.000 0.271 52 S C -0.705 173.920 174.600 0.041 0.000 1.143 52 S CA -0.482 57.798 58.200 0.133 0.000 0.891 52 S CB 1.096 64.306 63.200 0.016 0.000 1.105 52 S HN 0.575 nan 8.310 nan 0.000 0.468 53 D N 1.631 122.030 120.400 -0.002 0.000 2.348 53 D HA 0.133 4.773 4.640 0.000 0.000 0.211 53 D C 0.463 176.743 176.300 -0.032 0.000 0.998 53 D CA 0.553 54.546 54.000 -0.011 0.000 0.873 53 D CB 0.354 41.147 40.800 -0.012 0.000 0.925 53 D HN 0.341 nan 8.370 nan 0.000 0.524 54 S N 0.544 116.205 115.700 -0.066 0.000 2.465 54 S HA 0.051 4.521 4.470 0.000 0.000 0.279 54 S C 1.167 175.697 174.600 -0.117 0.000 1.201 54 S CA -0.553 57.590 58.200 -0.096 0.000 1.053 54 S CB 1.463 64.585 63.200 -0.130 0.000 0.953 54 S HN 0.069 nan 8.310 nan 0.000 0.488 55 E N 4.554 124.701 120.200 -0.088 0.000 2.058 55 E HA -0.179 4.171 4.350 0.000 0.000 0.194 55 E C 1.987 178.509 176.600 -0.129 0.000 0.997 55 E CA 1.427 57.774 56.400 -0.088 0.000 0.801 55 E CB -0.285 29.378 29.700 -0.062 0.000 0.746 55 E HN 0.871 nan 8.360 nan 0.000 0.450 56 A N 0.659 123.400 122.820 -0.132 0.000 1.940 56 A HA -0.264 4.056 4.320 0.000 0.000 0.219 56 A C 2.110 179.547 177.584 -0.245 0.000 1.176 56 A CA 1.856 53.805 52.037 -0.148 0.000 0.631 56 A CB -0.614 18.319 19.000 -0.113 0.000 0.814 56 A HN 0.314 nan 8.150 nan 0.000 0.446 57 Q N -0.080 119.519 119.800 -0.336 0.000 2.119 57 Q HA -0.012 4.328 4.340 0.000 0.000 0.201 57 Q C 1.806 177.343 176.000 -0.772 0.000 0.972 57 Q CA 1.470 56.896 55.803 -0.628 0.000 0.847 57 Q CB -0.465 27.852 28.738 -0.701 0.000 0.903 57 Q HN 0.677 nan 8.270 nan 0.000 0.433 58 L N -0.525 120.457 121.223 -0.402 0.000 2.056 58 L HA -0.138 4.203 4.340 0.000 0.000 0.207 58 L C 2.256 179.037 176.870 -0.149 0.000 1.078 58 L CA 0.848 55.605 54.840 -0.139 0.000 0.749 58 L CB -0.527 41.516 42.059 -0.026 0.000 0.901 58 L HN 0.252 nan 8.230 nan 0.000 0.433 59 L N -0.240 120.834 121.223 -0.249 0.000 2.046 59 L HA -0.246 4.095 4.340 0.000 0.000 0.208 59 L C 2.328 178.786 176.870 -0.687 0.000 1.077 59 L CA 1.425 56.010 54.840 -0.425 0.000 0.747 59 L CB -0.668 41.193 42.059 -0.330 0.000 0.896 59 L HN 0.295 nan 8.230 nan 0.000 0.432 60 D N -0.417 119.746 120.400 -0.394 0.000 2.123 60 D HA -0.235 4.406 4.640 0.000 0.000 0.196 60 D C 2.018 178.298 176.300 -0.034 0.000 0.992 60 D CA 1.366 55.256 54.000 -0.183 0.000 0.833 60 D CB -0.053 40.622 40.800 -0.209 0.000 0.954 60 D HN 0.213 nan 8.370 nan 0.000 0.455 61 W N 0.512 121.760 121.300 -0.087 0.000 2.363 61 W HA 0.025 4.685 4.660 -0.000 0.000 0.296 61 W C 2.368 178.857 176.519 -0.049 0.000 1.212 61 W CA 0.255 57.572 57.345 -0.046 0.000 1.260 61 W CB -0.941 28.497 29.460 -0.037 0.000 1.131 61 W HN 0.136 nan 8.180 nan 0.000 0.530 62 I N -1.043 119.589 120.570 0.103 0.000 2.353 62 I HA -0.279 3.891 4.170 0.000 0.000 0.248 62 I C 2.188 178.350 176.117 0.075 0.000 1.119 62 I CA 1.308 62.632 61.300 0.040 0.000 1.417 62 I CB -0.666 37.316 38.000 -0.031 0.000 1.078 62 I HN -0.005 nan 8.210 nan 0.000 0.421 63 H N 0.250 119.365 119.070 0.075 0.000 2.352 63 H HA -0.203 4.353 4.556 0.000 0.000 0.299 63 H C 2.262 177.627 175.328 0.061 0.000 1.097 63 H CA 1.238 57.317 56.048 0.052 0.000 1.311 63 H CB -0.023 29.758 29.762 0.032 0.000 1.377 63 H HN 0.404 nan 8.280 nan 0.000 0.504 64 Q N 0.201 120.125 119.800 0.206 0.000 2.119 64 Q HA -0.091 4.249 4.340 0.000 0.000 0.201 64 Q C 2.617 178.682 176.000 0.109 0.000 0.972 64 Q CA 0.958 56.850 55.803 0.148 0.000 0.847 64 Q CB 0.016 28.853 28.738 0.165 0.000 0.903 64 Q HN 0.487 nan 8.270 nan 0.000 0.433 65 A N 0.883 123.767 122.820 0.107 0.000 1.969 65 A HA -0.034 4.286 4.320 0.000 0.000 0.218 65 A C 2.234 179.861 177.584 0.070 0.000 1.169 65 A CA 1.340 53.422 52.037 0.074 0.000 0.635 65 A CB -0.546 18.494 19.000 0.066 0.000 0.810 65 A HN 0.379 nan 8.150 nan 0.000 0.445 66 A N 0.298 123.170 122.820 0.088 0.000 1.873 66 A HA -0.149 4.171 4.320 0.000 0.000 0.215 66 A C 1.752 179.373 177.584 0.062 0.000 1.186 66 A CA 1.760 53.844 52.037 0.077 0.000 0.616 66 A CB -0.519 18.540 19.000 0.099 0.000 0.823 66 A HN 0.433 nan 8.150 nan 0.000 0.442 67 D N 0.169 120.610 120.400 0.067 0.000 2.144 67 D HA -0.032 4.608 4.640 0.000 0.000 0.199 67 D C 1.938 178.263 176.300 0.042 0.000 0.984 67 D CA 1.579 55.609 54.000 0.049 0.000 0.834 67 D CB -0.324 40.507 40.800 0.052 0.000 0.955 67 D HN 0.439 nan 8.370 nan 0.000 0.465 68 A N 0.116 122.963 122.820 0.046 0.000 2.218 68 A HA 0.457 4.777 4.320 0.000 0.000 0.209 68 A C 1.260 178.863 177.584 0.032 0.000 1.168 68 A CA 0.917 52.976 52.037 0.036 0.000 0.804 68 A CB -0.124 18.898 19.000 0.036 0.000 0.834 68 A HN 0.219 nan 8.150 nan 0.000 0.482 69 A N -0.139 122.702 122.820 0.036 0.000 2.687 69 A HA -0.183 4.137 4.320 0.000 0.000 0.299 69 A C -0.078 177.525 177.584 0.032 0.000 1.497 69 A CA 1.296 53.354 52.037 0.034 0.000 0.751 69 A CB -2.233 16.784 19.000 0.029 0.000 1.048 69 A HN 0.667 nan 8.150 nan 0.000 0.464 70 E N -0.148 120.072 120.200 0.034 0.000 2.191 70 E HA 0.520 4.871 4.350 0.000 0.000 0.274 70 E C -2.583 174.037 176.600 0.034 0.000 0.948 70 E CA -2.410 54.007 56.400 0.029 0.000 0.802 70 E CB 1.110 30.823 29.700 0.022 0.000 1.137 70 E HN 0.313 nan 8.360 nan 0.000 0.397 71 P HA -0.013 nan 4.420 nan 0.000 0.267 71 P C -1.011 176.311 177.300 0.037 0.000 1.200 71 P CA -0.044 63.082 63.100 0.044 0.000 0.772 71 P CB 0.537 32.269 31.700 0.052 0.000 0.855 72 V N 4.319 124.256 119.914 0.039 0.000 2.531 72 V HA 0.377 4.497 4.120 0.000 0.000 0.301 72 V C 0.140 176.253 176.094 0.031 0.000 1.034 72 V CA -0.450 61.870 62.300 0.032 0.000 0.865 72 V CB 1.655 33.498 31.823 0.033 0.000 0.995 72 V HN 0.363 nan 8.190 nan 0.000 0.424 73 I N 5.803 126.395 120.570 0.037 0.000 2.328 73 I HA 0.412 4.582 4.170 0.000 0.000 0.287 73 I C -0.821 175.323 176.117 0.046 0.000 1.012 73 I CA -0.470 60.853 61.300 0.040 0.000 1.195 73 I CB 1.471 39.521 38.000 0.084 0.000 1.350 73 I HN 0.374 nan 8.210 nan 0.000 0.464 74 L N 7.790 129.013 121.223 0.000 0.000 2.319 74 L HA 0.500 4.840 4.340 0.000 0.000 0.281 74 L C -0.637 176.190 176.870 -0.072 0.000 1.005 74 L CA -0.129 54.709 54.840 -0.003 0.000 0.828 74 L CB 1.213 43.267 42.059 -0.007 0.000 1.227 74 L HN 0.434 nan 8.230 nan 0.000 0.415 75 N N 3.896 122.581 118.700 -0.024 0.000 2.621 75 N HA 0.419 5.159 4.740 0.000 0.000 0.237 75 N C 0.265 175.741 175.510 -0.058 0.000 0.997 75 N CA 0.233 53.215 53.050 -0.113 0.000 0.918 75 N CB 1.730 40.215 38.487 -0.004 0.000 1.122 75 N HN 0.738 nan 8.380 nan 0.000 0.510 76 A N 2.243 124.995 122.820 -0.113 0.000 2.251 76 A HA 0.411 4.731 4.320 0.000 0.000 0.209 76 A C 1.379 178.947 177.584 -0.027 0.000 1.187 76 A CA 0.639 52.648 52.037 -0.048 0.000 0.823 76 A CB -0.748 18.220 19.000 -0.055 0.000 0.846 76 A HN 0.883 nan 8.150 nan 0.000 0.486 77 G N -0.548 108.232 108.800 -0.032 0.000 2.583 77 G HA2 -0.213 3.747 3.960 0.000 0.000 0.292 77 G HA3 -0.213 3.747 3.960 0.000 0.000 0.292 77 G C 1.373 176.316 174.900 0.071 0.000 1.203 77 G CA 0.408 45.538 45.100 0.050 0.000 0.987 77 G HN 1.277 nan 8.290 nan 0.000 0.554 78 G N -0.225 108.648 108.800 0.122 0.000 2.448 78 G HA2 0.093 4.053 3.960 0.000 0.000 0.219 78 G HA3 0.093 4.053 3.960 0.000 0.000 0.219 78 G C 1.898 176.868 174.900 0.116 0.000 1.127 78 G CA 1.341 46.561 45.100 0.198 0.000 0.766 78 G HN 0.785 nan 8.290 nan 0.000 0.552 79 L N 0.787 122.033 121.223 0.038 0.000 2.353 79 L HA -0.071 4.269 4.340 0.000 0.000 0.220 79 L C 3.001 179.862 176.870 -0.014 0.000 1.133 79 L CA 1.101 55.953 54.840 0.019 0.000 0.798 79 L CB -0.771 41.289 42.059 0.002 0.000 0.922 79 L HN 0.154 nan 8.230 nan 0.000 0.445 80 T N -1.516 112.953 114.554 -0.141 0.000 2.737 80 T HA -0.201 4.149 4.350 0.000 0.000 0.269 80 T C 1.529 176.135 174.700 -0.157 0.000 1.040 80 T CA 1.402 63.363 62.100 -0.232 0.000 1.142 80 T CB -0.298 68.332 68.868 -0.396 0.000 0.861 80 T HN 0.465 nan 8.240 nan 0.000 0.456 81 H N 0.072 119.274 119.070 0.220 0.000 2.575 81 H HA 0.242 4.798 4.556 -0.000 0.000 0.267 81 H C 2.215 177.799 175.328 0.427 0.000 0.966 81 H CA 1.376 57.584 56.048 0.267 0.000 1.165 81 H CB 0.115 30.029 29.762 0.253 0.000 1.433 81 H HN 0.570 nan 8.280 nan 0.000 0.544 82 T N -3.456 111.338 114.554 0.401 0.000 2.980 82 T HA 0.098 4.449 4.350 0.000 0.000 0.252 82 T C 0.917 175.632 174.700 0.025 0.000 0.962 82 T CA -0.198 62.061 62.100 0.266 0.000 0.932 82 T CB 0.092 69.049 68.868 0.149 0.000 1.188 82 T HN 0.035 nan 8.240 nan 0.000 0.500 83 S N 1.368 117.051 115.700 -0.028 0.000 2.404 83 S HA 0.489 4.959 4.470 0.000 0.000 0.309 83 S C 1.088 175.506 174.600 -0.305 0.000 1.076 83 S CA -0.624 57.488 58.200 -0.146 0.000 1.095 83 S CB 0.708 63.871 63.200 -0.062 0.000 0.972 83 S HN 0.238 nan 8.310 nan 0.000 0.484 84 V N 5.684 125.344 119.914 -0.423 0.000 2.488 84 V HA -0.059 4.061 4.120 0.000 0.000 0.246 84 V C 2.682 178.680 176.094 -0.159 0.000 1.046 84 V CA 1.921 63.996 62.300 -0.375 0.000 1.053 84 V CB -1.160 30.458 31.823 -0.342 0.000 0.679 84 V HN 0.908 nan 8.190 nan 0.000 0.458 85 A N 0.131 122.879 122.820 -0.119 0.000 1.883 85 A HA -0.241 4.079 4.320 0.000 0.000 0.217 85 A C 2.184 179.742 177.584 -0.043 0.000 1.186 85 A CA 2.257 54.258 52.037 -0.060 0.000 0.624 85 A CB -0.609 18.360 19.000 -0.052 0.000 0.822 85 A HN 0.447 nan 8.150 nan 0.000 0.444 86 L N -0.254 120.935 121.223 -0.056 0.000 2.093 86 L HA -0.117 4.223 4.340 0.000 0.000 0.208 86 L C 2.539 179.398 176.870 -0.018 0.000 1.085 86 L CA 2.254 57.069 54.840 -0.041 0.000 0.755 86 L CB -0.498 41.539 42.059 -0.037 0.000 0.904 86 L HN 0.502 nan 8.230 nan 0.000 0.435 87 R N -0.558 119.931 120.500 -0.018 0.000 2.083 87 R HA -0.188 4.152 4.340 0.000 0.000 0.237 87 R C 1.840 178.153 176.300 0.022 0.000 1.137 87 R CA 2.003 58.113 56.100 0.016 0.000 0.951 87 R CB -0.456 29.865 30.300 0.036 0.000 0.851 87 R HN 0.399 nan 8.270 nan 0.000 0.434 88 D N 0.330 120.737 120.400 0.011 0.000 2.144 88 D HA -0.131 4.509 4.640 0.000 0.000 0.199 88 D C 1.745 178.077 176.300 0.052 0.000 0.984 88 D CA 1.460 55.477 54.000 0.028 0.000 0.834 88 D CB -0.204 40.608 40.800 0.019 0.000 0.955 88 D HN 0.421 nan 8.370 nan 0.000 0.465 89 A N 0.465 123.319 122.820 0.056 0.000 1.877 89 A HA -0.183 4.137 4.320 0.000 0.000 0.216 89 A C 2.510 180.136 177.584 0.070 0.000 1.186 89 A CA 1.296 53.386 52.037 0.090 0.000 0.620 89 A CB -0.907 18.094 19.000 0.002 0.000 0.822 89 A HN 0.358 nan 8.150 nan 0.000 0.443 90 C N -0.733 118.590 119.300 0.038 0.000 2.432 90 C HA 0.136 4.596 4.460 0.000 0.000 0.282 90 C C 3.156 178.173 174.990 0.044 0.000 1.388 90 C CA 0.414 59.455 59.018 0.038 0.000 1.777 90 C CB -1.468 26.288 27.740 0.026 0.000 1.882 90 C HN 0.686 nan 8.230 nan 0.000 0.520 91 A N 0.477 123.325 122.820 0.046 0.000 2.015 91 A HA -0.167 4.153 4.320 0.000 0.000 0.219 91 A C 2.076 179.688 177.584 0.046 0.000 1.163 91 A CA 1.268 53.332 52.037 0.044 0.000 0.646 91 A CB -0.455 18.570 19.000 0.042 0.000 0.806 91 A HN 0.696 nan 8.150 nan 0.000 0.448 92 E N -0.401 119.833 120.200 0.057 0.000 2.274 92 E HA -0.001 4.349 4.350 0.000 0.000 0.194 92 E C -0.209 176.424 176.600 0.054 0.000 0.996 92 E CA -0.128 56.306 56.400 0.058 0.000 0.840 92 E CB -0.186 29.561 29.700 0.078 0.000 0.772 92 E HN 0.587 nan 8.360 nan 0.000 0.491 93 L N 1.516 122.772 121.223 0.055 0.000 2.499 93 L HA -0.042 4.298 4.340 0.000 0.000 0.273 93 L C 1.574 178.470 176.870 0.043 0.000 1.195 93 L CA -0.212 54.659 54.840 0.051 0.000 0.882 93 L CB 0.836 42.924 42.059 0.048 0.000 1.133 93 L HN 0.078 nan 8.230 nan 0.000 0.483 94 S N 1.411 117.136 115.700 0.042 0.000 2.468 94 S HA 0.179 4.650 4.470 0.000 0.000 0.226 94 S C 0.884 175.509 174.600 0.041 0.000 1.051 94 S CA 0.097 58.319 58.200 0.038 0.000 0.943 94 S CB 0.171 63.391 63.200 0.034 0.000 0.810 94 S HN 0.646 nan 8.310 nan 0.000 0.509 95 A N 3.161 126.006 122.820 0.042 0.000 2.366 95 A HA 0.615 4.935 4.320 0.000 0.000 0.249 95 A C -2.478 175.137 177.584 0.052 0.000 1.084 95 A CA -1.408 50.657 52.037 0.047 0.000 0.794 95 A CB -0.706 18.320 19.000 0.044 0.000 1.034 95 A HN 0.286 nan 8.150 nan 0.000 0.491 96 P HA 0.279 nan 4.420 nan 0.000 0.268 96 P C -0.919 176.416 177.300 0.058 0.000 1.208 96 P CA 0.077 63.222 63.100 0.076 0.000 0.777 96 P CB 0.335 32.114 31.700 0.132 0.000 0.875 97 L N 3.753 124.996 121.223 0.035 0.000 2.376 97 L HA 0.485 4.825 4.340 0.000 0.000 0.275 97 L C -1.421 175.438 176.870 -0.019 0.000 0.987 97 L CA -0.329 54.519 54.840 0.015 0.000 0.828 97 L CB 1.017 43.084 42.059 0.013 0.000 1.249 97 L HN 0.121 nan 8.230 nan 0.000 0.409 98 I N 4.079 124.634 120.570 -0.026 0.000 2.355 98 I HA 0.387 4.557 4.170 0.000 0.000 0.288 98 I C 0.141 176.211 176.117 -0.078 0.000 0.999 98 I CA -0.353 60.904 61.300 -0.071 0.000 1.163 98 I CB 1.306 39.260 38.000 -0.076 0.000 1.316 98 I HN 0.728 nan 8.210 nan 0.000 0.454 99 E N 5.653 125.801 120.200 -0.087 0.000 2.289 99 E HA 0.473 4.823 4.350 0.000 0.000 0.278 99 E C -1.412 175.098 176.600 -0.150 0.000 1.032 99 E CA -0.324 56.011 56.400 -0.107 0.000 0.854 99 E CB 1.442 31.111 29.700 -0.052 0.000 1.046 99 E HN 0.395 nan 8.360 nan 0.000 0.409 100 V N 5.633 125.383 119.914 -0.274 0.000 2.588 100 V HA 0.317 4.437 4.120 0.000 0.000 0.304 100 V C -0.671 175.134 176.094 -0.481 0.000 1.042 100 V CA -0.765 61.329 62.300 -0.343 0.000 0.877 100 V CB 1.844 33.346 31.823 -0.536 0.000 0.996 100 V HN 0.702 nan 8.190 nan 0.000 0.425 101 H N 4.348 123.318 119.070 -0.166 0.000 2.600 101 H HA 0.488 5.044 4.556 0.000 0.000 0.357 101 H C 0.581 175.848 175.328 -0.102 0.000 1.106 101 H CA -0.505 55.479 56.048 -0.105 0.000 1.193 101 H CB 2.825 32.545 29.762 -0.070 0.000 1.594 101 H HN 0.486 nan 8.280 nan 0.000 0.526 102 I N 1.139 121.739 120.570 0.050 0.000 2.233 102 I HA -0.167 4.003 4.170 0.000 0.000 0.243 102 I C 1.258 177.405 176.117 0.050 0.000 1.093 102 I CA 0.906 62.233 61.300 0.046 0.000 1.380 102 I CB 0.114 38.170 38.000 0.093 0.000 1.067 102 I HN 0.416 nan 8.210 nan 0.000 0.413 103 S N 0.599 116.335 115.700 0.061 0.000 2.672 103 S HA 0.207 4.677 4.470 0.000 0.000 0.276 103 S C 0.093 174.694 174.600 0.000 0.000 1.207 103 S CA -0.777 57.440 58.200 0.028 0.000 1.002 103 S CB 1.171 64.384 63.200 0.022 0.000 0.998 103 S HN 0.167 nan 8.310 nan 0.000 0.542 104 N N 1.338 120.029 118.700 -0.016 0.000 2.406 104 N HA 0.040 4.781 4.740 0.000 0.000 0.269 104 N C 0.713 176.157 175.510 -0.110 0.000 1.210 104 N CA -0.085 52.946 53.050 -0.031 0.000 0.966 104 N CB 0.447 38.936 38.487 0.004 0.000 1.293 104 N HN 0.549 nan 8.380 nan 0.000 0.491 105 V N 4.518 124.284 119.914 -0.248 0.000 3.078 105 V HA -0.136 3.984 4.120 0.000 0.000 0.265 105 V C 1.309 177.124 176.094 -0.465 0.000 1.122 105 V CA 1.453 63.507 62.300 -0.411 0.000 1.141 105 V CB -0.678 30.768 31.823 -0.629 0.000 0.735 105 V HN 0.701 nan 8.190 nan 0.000 0.498 106 H N -0.932 118.060 119.070 -0.130 0.000 2.553 106 H HA 0.332 4.888 4.556 0.001 0.000 0.265 106 H C 1.844 177.111 175.328 -0.102 0.000 0.964 106 H CA 0.841 56.820 56.048 -0.115 0.000 1.156 106 H CB 0.291 30.000 29.762 -0.088 0.000 1.411 106 H HN 0.501 nan 8.280 nan 0.000 0.558 107 A N 0.987 123.798 122.820 -0.015 0.000 2.379 107 A HA 0.196 4.516 4.320 0.000 0.000 0.236 107 A C 1.191 178.732 177.584 -0.071 0.000 1.272 107 A CA -0.199 51.820 52.037 -0.030 0.000 0.886 107 A CB 0.128 19.117 19.000 -0.017 0.000 0.962 107 A HN 0.164 nan 8.150 nan 0.000 0.504 108 R N -0.481 119.944 120.500 -0.124 0.000 3.378 108 R HA 0.477 4.817 4.340 0.000 0.000 0.224 108 R C -0.708 175.452 176.300 -0.233 0.000 1.689 108 R CA -0.980 55.020 56.100 -0.168 0.000 0.985 108 R CB 0.056 30.238 30.300 -0.197 0.000 1.957 108 R HN 0.218 nan 8.270 nan 0.000 0.541 109 E N 1.592 121.575 120.200 -0.362 0.000 2.436 109 E HA -0.067 4.283 4.350 0.000 0.000 0.262 109 E C 0.642 176.937 176.600 -0.509 0.000 1.063 109 E CA 0.130 56.243 56.400 -0.477 0.000 0.944 109 E CB 0.402 29.619 29.700 -0.806 0.000 0.950 109 E HN 0.336 nan 8.360 nan 0.000 0.444 110 E N 1.139 121.148 120.200 -0.319 0.000 2.150 110 E HA -0.137 4.213 4.350 0.000 0.000 0.193 110 E C 1.727 178.228 176.600 -0.166 0.000 0.985 110 E CA 0.753 57.046 56.400 -0.179 0.000 0.814 110 E CB -0.227 29.440 29.700 -0.054 0.000 0.752 110 E HN 0.633 nan 8.360 nan 0.000 0.466 111 F N 0.161 120.054 119.950 -0.096 0.000 2.451 111 F HA 0.070 4.597 4.527 0.000 0.000 0.299 111 F C 1.850 177.497 175.800 -0.256 0.000 1.101 111 F CA 0.528 58.462 58.000 -0.111 0.000 1.436 111 F CB -0.485 38.466 39.000 -0.081 0.000 1.074 111 F HN -0.171 nan 8.300 nan 0.000 0.553 112 R N 0.601 120.698 120.500 -0.671 0.000 2.275 112 R HA 0.130 4.470 4.340 0.000 0.000 0.199 112 R C 1.677 177.732 176.300 -0.408 0.000 0.989 112 R CA 0.376 55.983 56.100 -0.822 0.000 1.016 112 R CB -0.223 29.626 30.300 -0.752 0.000 0.918 112 R HN 0.348 nan 8.270 nan 0.000 0.473 113 R N -0.211 120.149 120.500 -0.234 0.000 2.310 113 R HA 0.015 4.355 4.340 0.000 0.000 0.202 113 R C 0.046 176.381 176.300 0.057 0.000 0.933 113 R CA 0.186 56.235 56.100 -0.085 0.000 1.054 113 R CB -0.046 30.268 30.300 0.023 0.000 0.985 113 R HN 0.159 nan 8.270 nan 0.000 0.489 114 H N -0.089 118.972 119.070 -0.014 0.000 2.457 114 H HA 0.337 4.893 4.556 -0.000 0.000 0.335 114 H C -1.151 174.225 175.328 0.080 0.000 1.115 114 H CA -0.616 55.430 56.048 -0.003 0.000 1.219 114 H CB 1.598 31.323 29.762 -0.061 0.000 1.471 114 H HN -0.144 nan 8.280 nan 0.000 0.491 115 S N 4.292 119.566 115.700 -0.710 0.000 2.594 115 S HA 0.186 4.656 4.470 0.000 0.000 0.296 115 S C -0.232 173.989 174.600 -0.631 0.000 1.124 115 S CA -0.630 57.291 58.200 -0.465 0.000 1.011 115 S CB 0.380 63.488 63.200 -0.152 0.000 1.016 115 S HN 0.675 nan 8.310 nan 0.000 0.485 116 Y N 3.723 123.843 120.300 -0.300 0.000 2.439 116 Y HA 0.153 4.703 4.550 0.000 0.000 0.292 116 Y C 1.770 177.627 175.900 -0.072 0.000 1.130 116 Y CA 0.910 58.939 58.100 -0.118 0.000 1.254 116 Y CB -0.067 38.391 38.460 -0.003 0.000 1.000 116 Y HN 0.608 nan 8.280 nan 0.000 0.554 117 L N -1.758 119.498 121.223 0.055 0.000 2.131 117 L HA -0.150 4.190 4.340 0.000 0.000 0.206 117 L C 2.366 179.241 176.870 0.008 0.000 1.087 117 L CA 0.909 55.768 54.840 0.031 0.000 0.767 117 L CB -0.611 41.452 42.059 0.007 0.000 0.917 117 L HN 0.026 nan 8.230 nan 0.000 0.441 118 S N 0.333 116.022 115.700 -0.018 0.000 2.365 118 S HA -0.119 4.351 4.470 0.000 0.000 0.225 118 S C -0.359 174.236 174.600 -0.009 0.000 1.039 118 S CA 1.628 59.818 58.200 -0.016 0.000 1.033 118 S CB -1.203 61.982 63.200 -0.025 0.000 0.887 118 S HN 0.313 nan 8.310 nan 0.000 0.447 119 P HA -0.018 nan 4.420 nan 0.000 0.219 119 P C 1.254 178.566 177.300 0.019 0.000 1.146 119 P CA 0.854 63.962 63.100 0.014 0.000 0.808 119 P CB -0.224 31.496 31.700 0.032 0.000 0.779 120 I N -5.955 114.629 120.570 0.024 0.000 4.057 120 I HA 0.394 4.564 4.170 0.000 0.000 0.334 120 I C 0.824 176.950 176.117 0.014 0.000 1.308 120 I CA -0.480 60.835 61.300 0.025 0.000 1.125 120 I CB -0.225 37.797 38.000 0.037 0.000 1.034 120 I HN -0.281 nan 8.210 nan 0.000 0.401 121 A N 1.180 124.001 122.820 0.003 0.000 2.322 121 A HA 0.450 4.770 4.320 0.000 0.000 0.269 121 A C 1.287 178.856 177.584 -0.025 0.000 1.094 121 A CA 0.088 52.118 52.037 -0.012 0.000 0.807 121 A CB 0.280 19.266 19.000 -0.024 0.000 1.047 121 A HN 0.295 nan 8.150 nan 0.000 0.487 122 T N 0.835 115.369 114.554 -0.034 0.000 2.746 122 T HA 0.228 4.578 4.350 0.000 0.000 0.267 122 T C 0.978 175.607 174.700 -0.119 0.000 1.039 122 T CA 1.634 63.701 62.100 -0.055 0.000 1.142 122 T CB -0.190 68.657 68.868 -0.035 0.000 0.866 122 T HN 1.216 nan 8.240 nan 0.000 0.444 123 G N -0.506 108.204 108.800 -0.150 0.000 2.660 123 G HA2 0.550 4.510 3.960 0.000 0.000 0.290 123 G HA3 0.550 4.510 3.960 0.000 0.000 0.290 123 G C -2.083 172.740 174.900 -0.129 0.000 1.432 123 G CA -0.606 44.385 45.100 -0.182 0.000 0.807 123 G HN 0.116 nan 8.290 nan 0.000 0.485 124 V N 0.656 120.508 119.914 -0.103 0.000 2.577 124 V HA 0.536 4.656 4.120 0.000 0.000 0.303 124 V C -0.524 175.540 176.094 -0.051 0.000 1.042 124 V CA -0.515 61.754 62.300 -0.051 0.000 0.872 124 V CB 1.545 33.371 31.823 0.005 0.000 0.998 124 V HN 0.648 nan 8.190 nan 0.000 0.423 125 I N 4.632 125.171 120.570 -0.052 0.000 2.406 125 I HA 0.674 4.844 4.170 0.000 0.000 0.290 125 I C -0.794 175.320 176.117 -0.005 0.000 0.999 125 I CA -0.811 60.459 61.300 -0.049 0.000 1.124 125 I CB 2.065 40.009 38.000 -0.093 0.000 1.289 125 I HN 0.289 nan 8.210 nan 0.000 0.441 126 V N 4.379 124.304 119.914 0.019 0.000 2.760 126 V HA 0.603 4.723 4.120 0.000 0.000 0.309 126 V C 0.689 176.797 176.094 0.024 0.000 1.077 126 V CA -0.047 62.280 62.300 0.044 0.000 0.910 126 V CB 1.741 33.591 31.823 0.045 0.000 1.008 126 V HN 1.008 nan 8.190 nan 0.000 0.424 127 G N 3.782 112.595 108.800 0.022 0.000 2.155 127 G HA2 -0.226 3.735 3.960 0.000 0.000 0.257 127 G HA3 -0.226 3.735 3.960 0.000 0.000 0.257 127 G C 0.374 175.281 174.900 0.011 0.000 0.983 127 G CA 0.567 45.677 45.100 0.016 0.000 0.676 127 G HN 0.684 nan 8.290 nan 0.000 0.528 128 L N 0.487 121.712 121.223 0.003 0.000 2.741 128 L HA 0.449 4.789 4.340 0.000 0.000 0.237 128 L C 1.864 178.741 176.870 0.012 0.000 1.178 128 L CA 0.204 55.046 54.840 0.003 0.000 0.973 128 L CB -0.487 41.569 42.059 -0.006 0.000 1.255 128 L HN 0.856 nan 8.230 nan 0.000 0.498 129 G N 0.970 109.781 108.800 0.019 0.000 2.575 129 G HA2 -0.376 3.584 3.960 0.000 0.000 0.267 129 G HA3 -0.376 3.584 3.960 0.000 0.000 0.267 129 G C 0.543 175.485 174.900 0.070 0.000 1.264 129 G CA 0.229 45.355 45.100 0.043 0.000 0.935 129 G HN 0.105 nan 8.290 nan 0.000 0.568 130 I N 0.877 121.513 120.570 0.111 0.000 2.454 130 I HA -0.081 4.089 4.170 0.000 0.000 0.254 130 I C 2.761 179.004 176.117 0.210 0.000 1.156 130 I CA 2.437 63.856 61.300 0.199 0.000 1.433 130 I CB -0.132 37.937 38.000 0.116 0.000 1.082 130 I HN 0.603 nan 8.210 nan 0.000 0.432 131 Q N -0.251 119.612 119.800 0.105 0.000 2.436 131 Q HA -0.106 4.234 4.340 0.000 0.000 0.209 131 Q C 2.160 178.194 176.000 0.057 0.000 0.965 131 Q CA 0.907 56.757 55.803 0.079 0.000 0.910 131 Q CB -0.189 28.576 28.738 0.045 0.000 0.980 131 Q HN 0.628 nan 8.270 nan 0.000 0.491 132 G N -0.150 108.654 108.800 0.007 0.000 2.442 132 G HA2 -0.278 3.682 3.960 0.000 0.000 0.219 132 G HA3 -0.278 3.682 3.960 0.000 0.000 0.219 132 G C 0.826 175.652 174.900 -0.122 0.000 1.141 132 G CA 0.775 45.815 45.100 -0.100 0.000 0.763 132 G HN 0.404 nan 8.290 nan 0.000 0.554 133 Y N 0.622 120.915 120.300 -0.011 0.000 2.181 133 Y HA -0.019 4.532 4.550 0.000 0.000 0.288 133 Y C 2.812 178.709 175.900 -0.006 0.000 1.146 133 Y CA 0.925 59.016 58.100 -0.016 0.000 1.164 133 Y CB -0.306 38.136 38.460 -0.030 0.000 0.982 133 Y HN 0.076 nan 8.280 nan 0.000 0.515 134 L N -0.710 120.609 121.223 0.159 0.000 2.093 134 L HA -0.197 4.143 4.340 0.000 0.000 0.208 134 L C 2.109 179.022 176.870 0.072 0.000 1.085 134 L CA 1.112 56.008 54.840 0.093 0.000 0.755 134 L CB -0.726 41.374 42.059 0.069 0.000 0.904 134 L HN 0.272 nan 8.230 nan 0.000 0.435 135 L N -0.179 121.079 121.223 0.057 0.000 2.156 135 L HA -0.097 4.243 4.340 0.000 0.000 0.208 135 L C 2.888 179.801 176.870 0.071 0.000 1.095 135 L CA 0.853 55.725 54.840 0.053 0.000 0.770 135 L CB -0.704 41.373 42.059 0.028 0.000 0.914 135 L HN 0.204 nan 8.230 nan 0.000 0.439 136 A N 0.236 123.085 122.820 0.050 0.000 1.930 136 A HA -0.134 4.186 4.320 0.000 0.000 0.217 136 A C 2.278 179.935 177.584 0.122 0.000 1.175 136 A CA 1.249 53.322 52.037 0.060 0.000 0.627 136 A CB -0.601 18.402 19.000 0.006 0.000 0.815 136 A HN 0.331 nan 8.150 nan 0.000 0.443 137 L N -1.200 120.084 121.223 0.101 0.000 2.046 137 L HA -0.180 4.160 4.340 0.000 0.000 0.208 137 L C 2.816 179.741 176.870 0.091 0.000 1.077 137 L CA 1.778 56.672 54.840 0.089 0.000 0.747 137 L CB -0.383 41.715 42.059 0.066 0.000 0.896 137 L HN 0.442 nan 8.230 nan 0.000 0.432 138 R N -1.001 119.557 120.500 0.096 0.000 2.115 138 R HA -0.233 4.107 4.340 0.000 0.000 0.230 138 R C 2.410 178.782 176.300 0.120 0.000 1.111 138 R CA 1.408 57.561 56.100 0.087 0.000 0.976 138 R CB -0.333 30.014 30.300 0.078 0.000 0.870 138 R HN 0.291 nan 8.270 nan 0.000 0.445 139 Y N 0.927 121.254 120.300 0.045 0.000 2.181 139 Y HA -0.185 4.365 4.550 -0.000 0.000 0.288 139 Y C 1.683 177.650 175.900 0.111 0.000 1.146 139 Y CA 1.716 59.855 58.100 0.064 0.000 1.164 139 Y CB -0.152 38.304 38.460 -0.006 0.000 0.982 139 Y HN 0.024 nan 8.280 nan 0.000 0.515 140 L N -0.356 120.922 121.223 0.091 0.000 2.141 140 L HA -0.133 4.208 4.340 0.000 0.000 0.209 140 L C 2.746 179.610 176.870 -0.011 0.000 1.094 140 L CA 0.908 55.762 54.840 0.025 0.000 0.763 140 L CB -0.906 41.210 42.059 0.095 0.000 0.908 140 L HN 0.317 nan 8.230 nan 0.000 0.437 141 A N -0.176 122.645 122.820 0.001 0.000 1.972 141 A HA -0.191 4.129 4.320 0.000 0.000 0.219 141 A C 2.017 179.571 177.584 -0.051 0.000 1.169 141 A CA 1.510 53.539 52.037 -0.014 0.000 0.635 141 A CB -0.268 18.732 19.000 -0.000 0.000 0.810 141 A HN 0.302 nan 8.150 nan 0.000 0.446 142 E N -1.134 119.022 120.200 -0.073 0.000 2.489 142 E HA 0.184 4.535 4.350 0.000 0.000 0.193 142 E C -0.221 176.169 176.600 -0.350 0.000 1.057 142 E CA 0.187 56.493 56.400 -0.157 0.000 0.866 142 E CB 0.046 29.677 29.700 -0.116 0.000 0.916 142 E HN 0.801 nan 8.360 nan 0.000 0.500 143 H N 0.000 118.914 119.070 -0.260 0.000 2.539 143 H HA 0.000 4.556 4.556 -0.000 0.000 0.296 143 H CA 0.000 55.902 56.048 -0.243 0.000 1.023 143 H CB 0.000 29.502 29.762 -0.433 0.000 1.292 143 H HN 0.000 nan 8.280 nan 0.000 0.496