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 3f6s_1_D DATA FIRST_RESID 2 DATA SEQUENCE SKVLIVFGSS TGNTESIAQK LEELIAAGGH EVTLLNAADA SAENLADGYD DATA SEQUENCE AVLFGCSAWG MEDLEMQDDF LSLFEEFDRI GLAGRKVAAF ASGDQEYEHF DATA SEQUENCE CGAVPAIEER AKELGATIIA EGLKMEGDAS NDPEAVASFA EDVLKQL 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 2 S HA 0.000 nan 4.470 nan 0.000 0.327 2 S C 0.000 174.715 174.600 0.191 0.000 1.055 2 S CA 0.000 58.333 58.200 0.221 0.000 1.107 2 S CB 0.000 63.367 63.200 0.278 0.000 0.593 3 K N 1.693 122.166 120.400 0.122 0.000 2.240 3 K HA 0.634 4.953 4.320 -0.000 0.000 0.271 3 K C -1.037 175.728 176.600 0.275 0.000 1.018 3 K CA -0.474 55.901 56.287 0.146 0.000 0.874 3 K CB 1.459 33.956 32.500 -0.005 0.000 1.098 3 K HN 0.412 nan 8.250 nan 0.000 0.458 4 V N 4.263 124.337 119.914 0.267 0.000 2.630 4 V HA 0.398 4.518 4.120 -0.000 0.000 0.305 4 V C -0.548 175.577 176.094 0.052 0.000 1.046 4 V CA -1.087 61.308 62.300 0.158 0.000 0.934 4 V CB 1.679 33.513 31.823 0.018 0.000 1.003 4 V HN 0.558 nan 8.190 nan 0.000 0.451 5 L N 5.593 126.627 121.223 -0.316 0.000 2.333 5 L HA 0.674 5.013 4.340 -0.000 0.000 0.280 5 L C -0.773 175.908 176.870 -0.314 0.000 1.004 5 L CA 0.145 54.604 54.840 -0.634 0.000 0.820 5 L CB 1.211 42.442 42.059 -1.380 0.000 1.247 5 L HN 0.554 nan 8.230 nan 0.000 0.416 6 I N 6.046 126.530 120.570 -0.142 0.000 2.382 6 I HA 0.478 4.647 4.170 -0.000 0.000 0.286 6 I C -0.942 175.232 176.117 0.094 0.000 1.002 6 I CA -0.825 60.489 61.300 0.023 0.000 1.135 6 I CB 1.780 39.867 38.000 0.145 0.000 1.288 6 I HN 0.262 nan 8.210 nan 0.000 0.448 7 V N 7.037 127.014 119.914 0.105 0.000 2.487 7 V HA 0.530 4.649 4.120 -0.000 0.000 0.298 7 V C -0.521 175.778 176.094 0.342 0.000 1.028 7 V CA -0.640 61.765 62.300 0.175 0.000 0.860 7 V CB 1.502 33.444 31.823 0.198 0.000 0.991 7 V HN 0.584 nan 8.190 nan 0.000 0.427 8 F N 1.675 121.762 119.950 0.228 0.000 2.603 8 F HA 1.009 5.536 4.527 -0.000 0.000 0.317 8 F C 0.126 176.033 175.800 0.178 0.000 1.066 8 F CA -1.243 56.828 58.000 0.118 0.000 0.941 8 F CB 2.047 41.105 39.000 0.096 0.000 1.291 8 F HN 0.600 nan 8.300 nan 0.000 0.472 9 G N 0.735 109.712 108.800 0.295 0.000 2.609 9 G HA2 0.537 4.497 3.960 -0.000 0.000 0.308 9 G HA3 0.537 4.497 3.960 -0.000 0.000 0.308 9 G C -1.867 173.209 174.900 0.293 0.000 1.369 9 G CA -0.817 44.444 45.100 0.268 0.000 0.958 9 G HN 0.848 nan 8.290 nan 0.000 0.499 10 S N 0.792 116.686 115.700 0.325 0.000 2.546 10 S HA 0.682 5.152 4.470 -0.000 0.000 0.274 10 S C 0.492 175.202 174.600 0.183 0.000 1.121 10 S CA -0.453 57.911 58.200 0.274 0.000 0.887 10 S CB 2.082 65.444 63.200 0.270 0.000 1.094 10 S HN 0.406 nan 8.310 nan 0.000 0.474 11 S N 0.745 116.549 115.700 0.174 0.000 2.613 11 S HA 0.102 4.571 4.470 -0.000 0.000 0.235 11 S C 1.346 175.962 174.600 0.027 0.000 1.073 11 S CA 0.651 58.834 58.200 -0.027 0.000 0.899 11 S CB 0.473 63.401 63.200 -0.452 0.000 0.818 11 S HN 0.907 nan 8.310 nan 0.000 0.484 12 T N -1.924 112.722 114.554 0.152 0.000 3.040 12 T HA 0.482 4.832 4.350 -0.000 0.000 0.266 12 T C 1.214 175.970 174.700 0.094 0.000 1.005 12 T CA 0.699 62.873 62.100 0.123 0.000 0.906 12 T CB 0.701 69.679 68.868 0.183 0.000 1.082 12 T HN 0.509 nan 8.240 nan 0.000 0.531 13 G N 1.864 110.720 108.800 0.094 0.000 2.141 13 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.242 13 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.242 13 G C 0.808 175.709 174.900 0.002 0.000 0.982 13 G CA 0.203 45.328 45.100 0.042 0.000 0.662 13 G HN 0.468 nan 8.290 nan 0.000 0.527 14 N N 0.159 118.876 118.700 0.027 0.000 2.251 14 N HA -0.019 4.721 4.740 -0.000 0.000 0.181 14 N C 2.239 177.731 175.510 -0.030 0.000 1.019 14 N CA 1.726 54.775 53.050 -0.002 0.000 0.862 14 N CB -0.464 38.031 38.487 0.012 0.000 0.992 14 N HN 0.402 nan 8.380 nan 0.000 0.429 15 T N 1.239 115.782 114.554 -0.019 0.000 2.777 15 T HA -0.121 4.228 4.350 -0.000 0.000 0.266 15 T C 1.727 176.350 174.700 -0.127 0.000 1.040 15 T CA 0.993 63.086 62.100 -0.013 0.000 1.141 15 T CB -0.035 68.827 68.868 -0.010 0.000 0.868 15 T HN 0.380 nan 8.240 nan 0.000 0.444 16 E N 0.854 120.854 120.200 -0.333 0.000 2.077 16 E HA -0.164 4.185 4.350 -0.000 0.000 0.193 16 E C 2.388 178.740 176.600 -0.414 0.000 0.989 16 E CA 1.295 57.213 56.400 -0.803 0.000 0.800 16 E CB -0.186 29.152 29.700 -0.604 0.000 0.746 16 E HN 0.408 nan 8.360 nan 0.000 0.452 17 S N 0.140 115.717 115.700 -0.205 0.000 2.370 17 S HA -0.159 4.311 4.470 -0.000 0.000 0.226 17 S C 1.993 176.516 174.600 -0.128 0.000 1.033 17 S CA 1.363 59.487 58.200 -0.128 0.000 1.011 17 S CB -0.323 62.834 63.200 -0.071 0.000 0.852 17 S HN 0.370 nan 8.310 nan 0.000 0.457 18 I N 1.579 122.079 120.570 -0.117 0.000 2.315 18 I HA -0.080 4.089 4.170 -0.000 0.000 0.248 18 I C 2.848 178.824 176.117 -0.234 0.000 1.117 18 I CA 0.984 62.197 61.300 -0.144 0.000 1.404 18 I CB -0.526 37.420 38.000 -0.090 0.000 1.071 18 I HN 0.398 nan 8.210 nan 0.000 0.419 19 A N 0.362 123.083 122.820 -0.164 0.000 1.877 19 A HA -0.263 4.057 4.320 -0.000 0.000 0.216 19 A C 2.270 179.780 177.584 -0.123 0.000 1.186 19 A CA 1.624 53.584 52.037 -0.128 0.000 0.620 19 A CB -0.667 18.318 19.000 -0.025 0.000 0.822 19 A HN 0.434 nan 8.150 nan 0.000 0.443 20 Q N -0.822 118.891 119.800 -0.145 0.000 2.061 20 Q HA -0.245 4.095 4.340 -0.000 0.000 0.204 20 Q C 2.209 178.168 176.000 -0.068 0.000 0.984 20 Q CA 1.938 57.694 55.803 -0.078 0.000 0.846 20 Q CB -0.198 28.493 28.738 -0.078 0.000 0.902 20 Q HN 0.512 nan 8.270 nan 0.000 0.421 21 K N 0.939 121.282 120.400 -0.094 0.000 2.097 21 K HA -0.116 4.204 4.320 -0.000 0.000 0.206 21 K C 1.711 178.260 176.600 -0.086 0.000 1.049 21 K CA 1.210 57.449 56.287 -0.081 0.000 0.933 21 K CB -0.266 32.181 32.500 -0.089 0.000 0.717 21 K HN 0.163 nan 8.250 nan 0.000 0.442 22 L N 0.191 121.331 121.223 -0.137 0.000 2.056 22 L HA -0.103 4.237 4.340 -0.000 0.000 0.207 22 L C 2.526 179.359 176.870 -0.062 0.000 1.078 22 L CA 1.603 56.367 54.840 -0.126 0.000 0.749 22 L CB -0.485 41.426 42.059 -0.247 0.000 0.901 22 L HN 0.367 nan 8.230 nan 0.000 0.433 23 E N 0.342 120.517 120.200 -0.042 0.000 2.118 23 E HA -0.297 4.053 4.350 -0.000 0.000 0.195 23 E C 2.084 178.688 176.600 0.006 0.000 0.992 23 E CA 1.418 57.819 56.400 0.001 0.000 0.804 23 E CB 0.050 29.766 29.700 0.026 0.000 0.741 23 E HN 0.432 nan 8.360 nan 0.000 0.458 24 E N 0.312 120.508 120.200 -0.007 0.000 2.028 24 E HA -0.188 4.161 4.350 -0.000 0.000 0.191 24 E C 2.303 178.905 176.600 0.004 0.000 0.988 24 E CA 1.039 57.439 56.400 -0.000 0.000 0.799 24 E CB -0.077 29.618 29.700 -0.008 0.000 0.755 24 E HN 0.347 nan 8.360 nan 0.000 0.447 25 L N 0.784 122.002 121.223 -0.007 0.000 2.046 25 L HA -0.173 4.167 4.340 -0.000 0.000 0.208 25 L C 2.609 179.487 176.870 0.014 0.000 1.077 25 L CA 0.863 55.701 54.840 -0.002 0.000 0.747 25 L CB -0.333 41.718 42.059 -0.014 0.000 0.896 25 L HN 0.222 nan 8.230 nan 0.000 0.432 26 I N -0.072 120.503 120.570 0.008 0.000 2.315 26 I HA -0.230 3.940 4.170 -0.000 0.000 0.248 26 I C 2.756 178.936 176.117 0.105 0.000 1.117 26 I CA 1.054 62.372 61.300 0.029 0.000 1.404 26 I CB -0.522 37.466 38.000 -0.021 0.000 1.071 26 I HN 0.190 nan 8.210 nan 0.000 0.419 27 A N 0.919 123.782 122.820 0.072 0.000 2.019 27 A HA -0.074 4.245 4.320 -0.000 0.000 0.219 27 A C 2.527 180.144 177.584 0.056 0.000 1.164 27 A CA 1.552 53.633 52.037 0.074 0.000 0.644 27 A CB -0.560 18.469 19.000 0.050 0.000 0.805 27 A HN 0.431 nan 8.150 nan 0.000 0.449 28 A N -0.418 122.430 122.820 0.046 0.000 1.972 28 A HA 0.143 4.463 4.320 -0.000 0.000 0.219 28 A C 2.199 179.804 177.584 0.035 0.000 1.169 28 A CA 1.564 53.619 52.037 0.030 0.000 0.635 28 A CB -1.095 17.918 19.000 0.021 0.000 0.810 28 A HN 0.763 nan 8.150 nan 0.000 0.446 29 G N -1.609 107.243 108.800 0.086 0.000 2.776 29 G HA2 0.324 4.284 3.960 -0.000 0.000 0.209 29 G HA3 0.324 4.284 3.960 -0.000 0.000 0.209 29 G C 1.155 176.015 174.900 -0.066 0.000 1.145 29 G CA 0.537 45.696 45.100 0.099 0.000 0.791 29 G HN 1.649 nan 8.290 nan 0.000 0.530 30 G N -0.393 108.371 108.800 -0.059 0.000 2.147 30 G HA2 -0.240 3.720 3.960 -0.000 0.000 0.244 30 G HA3 -0.240 3.720 3.960 -0.000 0.000 0.244 30 G C 0.139 174.894 174.900 -0.240 0.000 1.005 30 G CA 0.112 45.125 45.100 -0.144 0.000 0.713 30 G HN 0.663 nan 8.290 nan 0.000 0.515 31 H N 0.346 119.419 119.070 0.006 0.000 2.472 31 H HA 0.395 4.951 4.556 -0.001 0.000 0.335 31 H C -0.030 175.312 175.328 0.024 0.000 1.136 31 H CA -0.353 55.703 56.048 0.014 0.000 1.264 31 H CB 1.155 30.925 29.762 0.013 0.000 1.486 31 H HN 0.411 nan 8.280 nan 0.000 0.517 32 E N 2.387 122.675 120.200 0.147 0.000 2.044 32 E HA 0.238 4.587 4.350 -0.000 0.000 0.282 32 E C -0.021 176.666 176.600 0.144 0.000 1.031 32 E CA -0.545 55.920 56.400 0.109 0.000 0.824 32 E CB 1.210 30.952 29.700 0.070 0.000 1.076 32 E HN 0.305 nan 8.360 nan 0.000 0.395 33 V N 0.672 120.663 119.914 0.128 0.000 2.973 33 V HA 0.632 4.751 4.120 -0.000 0.000 0.314 33 V C 0.143 176.321 176.094 0.140 0.000 1.066 33 V CA -0.559 61.819 62.300 0.130 0.000 1.021 33 V CB 1.914 33.786 31.823 0.082 0.000 1.076 33 V HN 0.437 nan 8.190 nan 0.000 0.462 34 T N 3.980 118.612 114.554 0.129 0.000 2.937 34 T HA 0.547 4.897 4.350 -0.000 0.000 0.297 34 T C -1.199 173.535 174.700 0.056 0.000 0.991 34 T CA -0.147 62.022 62.100 0.114 0.000 0.990 34 T CB 1.156 70.142 68.868 0.197 0.000 0.991 34 T HN 0.784 nan 8.240 nan 0.000 0.440 35 L N 5.461 126.741 121.223 0.095 0.000 2.298 35 L HA 0.762 5.102 4.340 -0.000 0.000 0.284 35 L C -1.319 175.648 176.870 0.162 0.000 1.013 35 L CA -0.802 54.129 54.840 0.151 0.000 0.824 35 L CB 0.817 42.983 42.059 0.178 0.000 1.221 35 L HN 0.667 nan 8.230 nan 0.000 0.418 36 L N 5.031 126.322 121.223 0.113 0.000 2.436 36 L HA 0.536 4.876 4.340 -0.000 0.000 0.268 36 L C -0.753 175.926 176.870 -0.318 0.000 0.974 36 L CA -0.528 54.294 54.840 -0.029 0.000 0.826 36 L CB 1.706 43.748 42.059 -0.028 0.000 1.291 36 L HN 0.648 nan 8.230 nan 0.000 0.406 37 N N 3.264 121.689 118.700 -0.458 0.000 2.475 37 N HA 0.123 4.863 4.740 -0.000 0.000 0.267 37 N C 0.904 176.199 175.510 -0.358 0.000 1.169 37 N CA 0.796 53.375 53.050 -0.785 0.000 0.947 37 N CB 1.969 40.193 38.487 -0.439 0.000 1.061 37 N HN 0.866 nan 8.380 nan 0.000 0.466 38 A N 4.552 127.203 122.820 -0.281 0.000 2.009 38 A HA -0.237 4.083 4.320 -0.000 0.000 0.222 38 A C 2.149 179.691 177.584 -0.071 0.000 1.175 38 A CA 2.282 54.279 52.037 -0.067 0.000 0.651 38 A CB -0.932 18.113 19.000 0.075 0.000 0.815 38 A HN 0.831 nan 8.150 nan 0.000 0.459 39 A N -0.159 122.610 122.820 -0.084 0.000 1.948 39 A HA -0.193 4.127 4.320 -0.000 0.000 0.220 39 A C 1.323 178.879 177.584 -0.047 0.000 1.177 39 A CA 1.860 53.864 52.037 -0.054 0.000 0.636 39 A CB -0.455 18.517 19.000 -0.046 0.000 0.815 39 A HN 0.484 nan 8.150 nan 0.000 0.449 40 D N -0.356 120.008 120.400 -0.060 0.000 2.395 40 D HA 0.421 5.061 4.640 -0.000 0.000 0.226 40 D C 0.109 176.392 176.300 -0.030 0.000 1.146 40 D CA 0.665 54.642 54.000 -0.037 0.000 0.830 40 D CB 0.046 40.826 40.800 -0.032 0.000 0.958 40 D HN 0.399 nan 8.370 nan 0.000 0.501 41 A N 0.181 122.980 122.820 -0.034 0.000 2.288 41 A HA 0.546 4.866 4.320 -0.000 0.000 0.320 41 A C 0.130 177.706 177.584 -0.015 0.000 1.217 41 A CA -0.524 51.502 52.037 -0.019 0.000 0.840 41 A CB 1.019 20.009 19.000 -0.017 0.000 1.179 41 A HN -0.042 nan 8.150 nan 0.000 0.504 42 S N 1.903 117.602 115.700 -0.003 0.000 2.422 42 S HA 0.413 4.882 4.470 -0.000 0.000 0.298 42 S C 1.469 176.069 174.600 -0.001 0.000 1.118 42 S CA 0.006 58.204 58.200 -0.004 0.000 1.083 42 S CB 1.355 64.556 63.200 0.002 0.000 0.971 42 S HN 1.113 nan 8.310 nan 0.000 0.478 43 A N 2.987 125.801 122.820 -0.011 0.000 1.927 43 A HA -0.139 4.181 4.320 -0.000 0.000 0.220 43 A C 1.149 178.730 177.584 -0.005 0.000 1.185 43 A CA 1.313 53.343 52.037 -0.012 0.000 0.639 43 A CB -0.515 18.472 19.000 -0.022 0.000 0.820 43 A HN 0.704 nan 8.150 nan 0.000 0.451 44 E N 1.169 121.367 120.200 -0.003 0.000 2.614 44 E HA 0.034 4.384 4.350 -0.000 0.000 0.245 44 E C -0.170 176.437 176.600 0.012 0.000 1.039 44 E CA 0.446 56.846 56.400 0.001 0.000 0.948 44 E CB -0.642 29.058 29.700 0.000 0.000 0.937 44 E HN 0.374 nan 8.360 nan 0.000 0.498 45 N N 2.956 121.664 118.700 0.013 0.000 2.716 45 N HA -0.245 4.495 4.740 -0.000 0.000 0.250 45 N C 0.418 175.958 175.510 0.050 0.000 1.033 45 N CA 0.800 53.866 53.050 0.026 0.000 0.727 45 N CB -1.288 37.213 38.487 0.023 0.000 0.950 45 N HN 0.486 nan 8.380 nan 0.000 0.541 46 L N -0.578 120.673 121.223 0.046 0.000 2.141 46 L HA 0.034 4.374 4.340 -0.000 0.000 0.209 46 L C 1.976 178.915 176.870 0.116 0.000 1.094 46 L CA 2.356 57.236 54.840 0.066 0.000 0.763 46 L CB -0.306 41.776 42.059 0.038 0.000 0.908 46 L HN 0.393 nan 8.230 nan 0.000 0.437 47 A N -1.918 120.965 122.820 0.104 0.000 2.178 47 A HA 0.060 4.380 4.320 -0.000 0.000 0.211 47 A C 0.415 178.135 177.584 0.227 0.000 1.157 47 A CA -0.102 52.029 52.037 0.156 0.000 0.780 47 A CB -0.560 18.484 19.000 0.073 0.000 0.828 47 A HN 0.376 nan 8.150 nan 0.000 0.476 48 D N 0.275 120.760 120.400 0.141 0.000 2.389 48 D HA 0.396 5.035 4.640 -0.000 0.000 0.263 48 D C 1.204 177.510 176.300 0.010 0.000 1.255 48 D CA 1.753 55.794 54.000 0.069 0.000 0.914 48 D CB 0.449 41.270 40.800 0.035 0.000 1.116 48 D HN 0.417 nan 8.370 nan 0.000 0.502 49 G N 1.777 110.548 108.800 -0.047 0.000 2.253 49 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.209 49 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.209 49 G C -0.167 174.560 174.900 -0.288 0.000 0.997 49 G CA -0.603 44.373 45.100 -0.207 0.000 0.640 49 G HN 0.435 nan 8.290 nan 0.000 0.496 50 Y N 1.410 121.707 120.300 -0.005 0.000 2.361 50 Y HA 0.512 5.062 4.550 -0.000 0.000 0.332 50 Y C 1.153 177.046 175.900 -0.011 0.000 1.101 50 Y CA -0.546 57.548 58.100 -0.009 0.000 1.137 50 Y CB 1.341 39.788 38.460 -0.021 0.000 1.207 50 Y HN -0.040 nan 8.280 nan 0.000 0.463 51 D N 1.562 122.049 120.400 0.146 0.000 2.162 51 D HA 0.080 4.720 4.640 -0.000 0.000 0.203 51 D C 0.240 176.571 176.300 0.052 0.000 0.967 51 D CA 0.967 55.012 54.000 0.075 0.000 0.840 51 D CB 0.333 41.167 40.800 0.056 0.000 0.972 51 D HN 0.516 nan 8.370 nan 0.000 0.482 52 A N 0.038 122.886 122.820 0.047 0.000 2.498 52 A HA 0.586 4.906 4.320 -0.000 0.000 0.298 52 A C -1.122 176.419 177.584 -0.072 0.000 1.075 52 A CA -0.544 51.484 52.037 -0.015 0.000 0.714 52 A CB 2.123 21.092 19.000 -0.051 0.000 1.299 52 A HN -0.102 nan 8.150 nan 0.000 0.407 53 V N 1.913 121.745 119.914 -0.137 0.000 2.531 53 V HA 0.480 4.600 4.120 -0.000 0.000 0.301 53 V C -0.701 175.183 176.094 -0.350 0.000 1.034 53 V CA -0.310 61.790 62.300 -0.334 0.000 0.865 53 V CB 1.397 32.936 31.823 -0.473 0.000 0.995 53 V HN 0.718 nan 8.190 nan 0.000 0.424 54 L N 4.828 125.871 121.223 -0.299 0.000 2.305 54 L HA 0.616 4.956 4.340 -0.000 0.000 0.284 54 L C -1.072 175.754 176.870 -0.074 0.000 1.013 54 L CA -0.224 54.610 54.840 -0.010 0.000 0.819 54 L CB 1.227 43.457 42.059 0.285 0.000 1.227 54 L HN 0.459 nan 8.230 nan 0.000 0.417 55 F N 1.190 121.257 119.950 0.195 0.000 2.411 55 F HA 0.594 5.121 4.527 -0.001 0.000 0.352 55 F C 0.950 176.375 175.800 -0.625 0.000 1.123 55 F CA -0.588 57.424 58.000 0.020 0.000 1.044 55 F CB 1.933 41.113 39.000 0.300 0.000 1.135 55 F HN 0.470 nan 8.300 nan 0.000 0.461 56 G N 1.823 110.171 108.800 -0.752 0.000 2.415 56 G HA2 0.535 4.495 3.960 -0.000 0.000 0.327 56 G HA3 0.535 4.495 3.960 -0.000 0.000 0.327 56 G C -1.901 172.482 174.900 -0.863 0.000 1.182 56 G CA -0.618 43.696 45.100 -1.310 0.000 0.924 56 G HN 0.830 nan 8.290 nan 0.000 0.470 57 C N 2.396 121.245 119.300 -0.752 0.000 2.989 57 C HA 0.700 5.160 4.460 -0.000 0.000 0.397 57 C C 0.265 175.037 174.990 -0.363 0.000 1.022 57 C CA -0.585 58.091 59.018 -0.570 0.000 1.232 57 C CB 0.427 27.631 27.740 -0.893 0.000 1.638 57 C HN 1.087 nan 8.230 nan 0.000 0.534 58 S N 4.308 119.898 115.700 -0.183 0.000 2.652 58 S HA 0.860 5.330 4.470 -0.000 0.000 0.270 58 S C -0.020 174.408 174.600 -0.287 0.000 1.243 58 S CA -0.066 57.984 58.200 -0.251 0.000 0.999 58 S CB 1.634 64.726 63.200 -0.181 0.000 0.973 58 S HN 1.769 nan 8.310 nan 0.000 0.544 59 A N 0.173 122.657 122.820 -0.559 0.000 2.340 59 A HA 0.713 5.033 4.320 -0.000 0.000 0.331 59 A C -0.918 176.181 177.584 -0.808 0.000 1.140 59 A CA -0.965 50.794 52.037 -0.464 0.000 0.801 59 A CB 0.379 19.166 19.000 -0.356 0.000 1.234 59 A HN 1.020 nan 8.150 nan 0.000 0.469 60 W N 1.217 122.404 121.300 -0.189 0.000 2.007 60 W HA 0.377 5.037 4.660 -0.001 0.000 0.301 60 W C 0.841 177.275 176.519 -0.143 0.000 0.887 60 W CA -0.032 57.206 57.345 -0.178 0.000 1.625 60 W CB 0.529 29.916 29.460 -0.121 0.000 1.078 60 W HN 0.911 nan 8.180 nan 0.000 0.502 61 G N 0.857 109.640 108.800 -0.028 0.000 2.348 61 G HA2 0.401 4.361 3.960 -0.000 0.000 0.312 61 G HA3 0.401 4.361 3.960 -0.000 0.000 0.312 61 G C 0.237 175.130 174.900 -0.011 0.000 1.126 61 G CA -0.324 44.756 45.100 -0.032 0.000 0.865 61 G HN -0.017 nan 8.290 nan 0.000 0.474 62 M N 1.382 121.023 119.600 0.069 0.000 2.115 62 M HA 0.094 4.574 4.480 -0.000 0.000 0.261 62 M C 2.348 178.744 176.300 0.160 0.000 1.079 62 M CA 1.693 57.092 55.300 0.166 0.000 1.143 62 M CB -0.103 32.591 32.600 0.157 0.000 1.332 62 M HN 0.709 nan 8.290 nan 0.000 0.421 63 E N -0.427 119.833 120.200 0.100 0.000 2.021 63 E HA -0.026 4.324 4.350 -0.000 0.000 0.189 63 E C 0.111 176.790 176.600 0.132 0.000 0.980 63 E CA 0.891 57.363 56.400 0.119 0.000 0.803 63 E CB -0.156 29.589 29.700 0.076 0.000 0.766 63 E HN 0.397 nan 8.360 nan 0.000 0.449 64 D N 0.044 120.413 120.400 -0.052 0.000 2.529 64 D HA 0.182 4.822 4.640 -0.000 0.000 0.273 64 D C -0.491 175.375 176.300 -0.723 0.000 1.197 64 D CA -0.606 53.228 54.000 -0.276 0.000 1.070 64 D CB 0.659 41.387 40.800 -0.121 0.000 1.134 64 D HN -0.080 nan 8.370 nan 0.000 0.590 65 L N 1.030 121.831 121.223 -0.704 0.000 2.313 65 L HA 0.309 4.649 4.340 -0.000 0.000 0.282 65 L C -0.535 176.191 176.870 -0.241 0.000 1.092 65 L CA 0.169 54.709 54.840 -0.499 0.000 0.831 65 L CB 0.243 42.128 42.059 -0.291 0.000 1.159 65 L HN 0.446 nan 8.230 nan 0.000 0.442 66 E N 5.933 126.025 120.200 -0.180 0.000 2.255 66 E HA 0.279 4.629 4.350 -0.000 0.000 0.256 66 E C -1.008 175.578 176.600 -0.023 0.000 0.887 66 E CA -0.632 55.725 56.400 -0.070 0.000 0.782 66 E CB 1.513 31.204 29.700 -0.016 0.000 1.214 66 E HN 0.709 nan 8.360 nan 0.000 0.417 67 M N 2.369 121.955 119.600 -0.023 0.000 2.243 67 M HA 0.080 4.560 4.480 -0.000 0.000 0.341 67 M C 0.510 176.891 176.300 0.136 0.000 1.130 67 M CA -0.022 55.286 55.300 0.012 0.000 1.162 67 M CB 0.833 33.424 32.600 -0.016 0.000 1.497 67 M HN 0.407 nan 8.290 nan 0.000 0.456 68 Q N 2.228 122.161 119.800 0.222 0.000 2.283 68 Q HA -0.136 4.204 4.340 -0.000 0.000 0.301 68 Q C 0.190 176.257 176.000 0.111 0.000 1.063 68 Q CA 0.648 56.584 55.803 0.221 0.000 0.952 68 Q CB 0.612 29.506 28.738 0.261 0.000 1.166 68 Q HN 0.742 nan 8.270 nan 0.000 0.381 69 D N 3.127 123.536 120.400 0.016 0.000 2.133 69 D HA -0.208 4.432 4.640 -0.000 0.000 0.195 69 D C 0.649 176.965 176.300 0.028 0.000 0.997 69 D CA 1.937 55.940 54.000 0.005 0.000 0.840 69 D CB 0.389 41.162 40.800 -0.045 0.000 0.947 69 D HN 0.571 nan 8.370 nan 0.000 0.452 70 D N -0.607 119.818 120.400 0.040 0.000 2.084 70 D HA -0.178 4.462 4.640 -0.000 0.000 0.194 70 D C 1.887 178.232 176.300 0.076 0.000 0.990 70 D CA 0.696 54.721 54.000 0.041 0.000 0.826 70 D CB -0.648 40.172 40.800 0.035 0.000 0.971 70 D HN 0.315 nan 8.370 nan 0.000 0.453 71 F N 1.308 121.258 119.950 0.001 0.000 2.234 71 F HA -0.129 4.397 4.527 -0.000 0.000 0.299 71 F C 2.123 177.936 175.800 0.021 0.000 1.087 71 F CA 0.431 58.442 58.000 0.019 0.000 1.340 71 F CB -0.058 38.949 39.000 0.013 0.000 1.031 71 F HN -0.142 nan 8.300 nan 0.000 0.500 72 L N 0.120 121.426 121.223 0.138 0.000 2.012 72 L HA -0.240 4.100 4.340 -0.000 0.000 0.210 72 L C 2.422 179.285 176.870 -0.013 0.000 1.073 72 L CA 2.249 57.132 54.840 0.072 0.000 0.748 72 L CB -1.360 40.736 42.059 0.062 0.000 0.891 72 L HN 0.076 nan 8.230 nan 0.000 0.431 73 S N -0.519 115.161 115.700 -0.033 0.000 2.402 73 S HA -0.217 4.253 4.470 -0.000 0.000 0.233 73 S C 1.816 176.355 174.600 -0.100 0.000 1.030 73 S CA 1.735 59.901 58.200 -0.056 0.000 1.003 73 S CB -0.580 62.594 63.200 -0.044 0.000 0.813 73 S HN 0.463 nan 8.310 nan 0.000 0.477 74 L N 0.325 121.441 121.223 -0.179 0.000 2.068 74 L HA 0.180 4.520 4.340 -0.000 0.000 0.204 74 L C 1.910 178.656 176.870 -0.206 0.000 1.076 74 L CA 1.386 56.088 54.840 -0.231 0.000 0.753 74 L CB -0.719 41.103 42.059 -0.394 0.000 0.910 74 L HN 0.252 nan 8.230 nan 0.000 0.439 75 F N 1.071 120.659 119.950 -0.604 0.000 2.154 75 F HA -0.250 4.277 4.527 -0.000 0.000 0.301 75 F C 2.284 177.813 175.800 -0.451 0.000 1.087 75 F CA 1.960 59.469 58.000 -0.820 0.000 1.274 75 F CB -0.321 38.264 39.000 -0.693 0.000 1.009 75 F HN 0.257 nan 8.300 nan 0.000 0.485 76 E N -0.388 119.648 120.200 -0.272 0.000 2.267 76 E HA -0.198 4.151 4.350 -0.000 0.000 0.197 76 E C 0.970 177.446 176.600 -0.207 0.000 0.998 76 E CA 1.248 57.500 56.400 -0.247 0.000 0.830 76 E CB -0.195 29.435 29.700 -0.116 0.000 0.751 76 E HN 0.579 nan 8.360 nan 0.000 0.491 77 E N -0.502 119.616 120.200 -0.137 0.000 2.736 77 E HA 0.050 4.400 4.350 -0.000 0.000 0.208 77 E C 0.266 176.877 176.600 0.019 0.000 0.996 77 E CA -0.321 56.041 56.400 -0.062 0.000 1.104 77 E CB 0.290 29.963 29.700 -0.046 0.000 1.111 77 E HN 0.131 nan 8.360 nan 0.000 0.455 78 F N 2.669 122.436 119.950 -0.306 0.000 2.250 78 F HA -0.185 4.342 4.527 -0.000 0.000 0.301 78 F C 2.121 177.826 175.800 -0.158 0.000 1.077 78 F CA 1.366 59.202 58.000 -0.272 0.000 1.348 78 F CB -0.073 38.691 39.000 -0.394 0.000 1.040 78 F HN 0.221 nan 8.300 nan 0.000 0.509 79 D N -0.324 120.082 120.400 0.010 0.000 2.310 79 D HA -0.168 4.472 4.640 -0.000 0.000 0.212 79 D C 1.535 177.820 176.300 -0.024 0.000 0.965 79 D CA 0.698 54.688 54.000 -0.018 0.000 0.879 79 D CB -0.467 40.315 40.800 -0.030 0.000 0.921 79 D HN 0.345 nan 8.370 nan 0.000 0.510 80 R N -0.019 120.464 120.500 -0.027 0.000 2.362 80 R HA 0.315 4.655 4.340 -0.000 0.000 0.227 80 R C 2.239 178.525 176.300 -0.024 0.000 0.905 80 R CA -0.198 55.888 56.100 -0.023 0.000 1.067 80 R CB 0.348 30.636 30.300 -0.021 0.000 1.078 80 R HN 0.219 nan 8.270 nan 0.000 0.516 81 I N 0.778 121.321 120.570 -0.045 0.000 2.353 81 I HA -0.030 4.139 4.170 -0.000 0.000 0.248 81 I C 0.893 177.002 176.117 -0.014 0.000 1.119 81 I CA 1.159 62.434 61.300 -0.042 0.000 1.417 81 I CB -0.261 37.674 38.000 -0.109 0.000 1.078 81 I HN 0.380 nan 8.210 nan 0.000 0.421 82 G N 1.281 110.068 108.800 -0.021 0.000 2.600 82 G HA2 -0.190 3.770 3.960 -0.000 0.000 0.251 82 G HA3 -0.190 3.770 3.960 -0.000 0.000 0.251 82 G C 0.369 175.272 174.900 0.005 0.000 1.142 82 G CA -0.246 44.853 45.100 -0.001 0.000 0.994 82 G HN 0.269 nan 8.290 nan 0.000 0.511 83 L N 0.244 121.462 121.223 -0.009 0.000 2.249 83 L HA 0.353 4.692 4.340 -0.000 0.000 0.207 83 L C 2.289 179.174 176.870 0.024 0.000 1.090 83 L CA 0.631 55.475 54.840 0.007 0.000 0.802 83 L CB -0.307 41.744 42.059 -0.014 0.000 0.947 83 L HN 0.750 nan 8.230 nan 0.000 0.453 84 A N 0.908 123.740 122.820 0.019 0.000 2.589 84 A HA 0.156 4.476 4.320 -0.000 0.000 0.259 84 A C 1.511 179.110 177.584 0.025 0.000 1.000 84 A CA 0.958 53.008 52.037 0.023 0.000 0.847 84 A CB -0.856 18.154 19.000 0.017 0.000 0.885 84 A HN 0.732 nan 8.150 nan 0.000 0.508 85 G N 2.409 111.227 108.800 0.029 0.000 2.184 85 G HA2 -0.276 3.684 3.960 -0.000 0.000 0.264 85 G HA3 -0.276 3.684 3.960 -0.000 0.000 0.264 85 G C 0.382 175.300 174.900 0.029 0.000 0.975 85 G CA 0.775 45.891 45.100 0.027 0.000 0.642 85 G HN 0.994 nan 8.290 nan 0.000 0.536 86 R N 0.394 120.914 120.500 0.035 0.000 2.486 86 R HA 0.483 4.823 4.340 -0.000 0.000 0.286 86 R C 0.335 176.659 176.300 0.039 0.000 0.999 86 R CA -0.730 55.392 56.100 0.036 0.000 0.993 86 R CB 0.935 31.259 30.300 0.040 0.000 1.084 86 R HN 0.221 nan 8.270 nan 0.000 0.487 87 K N 1.248 121.665 120.400 0.028 0.000 2.382 87 K HA 0.270 4.590 4.320 -0.000 0.000 0.275 87 K C -0.536 176.082 176.600 0.029 0.000 1.009 87 K CA -0.118 56.183 56.287 0.023 0.000 0.970 87 K CB 0.860 33.359 32.500 -0.001 0.000 0.934 87 K HN 0.146 nan 8.250 nan 0.000 0.479 88 V N 0.835 120.784 119.914 0.057 0.000 2.932 88 V HA 0.681 4.801 4.120 -0.000 0.000 0.307 88 V C -1.227 174.950 176.094 0.138 0.000 1.147 88 V CA -0.871 61.490 62.300 0.102 0.000 0.951 88 V CB 2.020 33.960 31.823 0.195 0.000 1.031 88 V HN 0.963 nan 8.190 nan 0.000 0.426 89 A N 2.538 125.474 122.820 0.194 0.000 2.587 89 A HA 1.049 5.369 4.320 -0.000 0.000 0.293 89 A C -0.763 177.084 177.584 0.439 0.000 1.087 89 A CA -0.078 52.145 52.037 0.310 0.000 0.692 89 A CB 2.019 21.177 19.000 0.264 0.000 1.291 89 A HN 1.761 nan 8.150 nan 0.000 0.407 90 A N 0.254 123.332 122.820 0.430 0.000 2.384 90 A HA 1.034 5.354 4.320 -0.000 0.000 0.312 90 A C -0.728 176.938 177.584 0.135 0.000 1.113 90 A CA -0.417 51.770 52.037 0.250 0.000 0.779 90 A CB 0.807 19.883 19.000 0.126 0.000 1.307 90 A HN 2.043 nan 8.150 nan 0.000 0.436 91 F N -2.274 117.550 119.950 -0.210 0.000 2.741 91 F HA 0.916 5.443 4.527 -0.001 0.000 0.313 91 F C -0.473 175.139 175.800 -0.314 0.000 1.153 91 F CA -0.615 57.129 58.000 -0.426 0.000 0.931 91 F CB 1.130 39.705 39.000 -0.707 0.000 1.335 91 F HN 1.418 nan 8.300 nan 0.000 0.460 92 A N 0.644 123.356 122.820 -0.181 0.000 2.583 92 A HA 0.652 4.971 4.320 -0.000 0.000 0.292 92 A C -1.702 175.751 177.584 -0.218 0.000 1.045 92 A CA -0.313 51.559 52.037 -0.276 0.000 0.672 92 A CB 0.978 19.749 19.000 -0.381 0.000 1.283 92 A HN 1.262 nan 8.150 nan 0.000 0.419 93 S N -0.814 114.758 115.700 -0.213 0.000 2.565 93 S HA 0.855 5.324 4.470 -0.000 0.000 0.290 93 S C 0.180 174.596 174.600 -0.307 0.000 1.150 93 S CA 0.400 58.482 58.200 -0.197 0.000 1.058 93 S CB 1.307 64.442 63.200 -0.107 0.000 1.032 93 S HN 2.211 nan 8.310 nan 0.000 0.510 94 G N 1.728 110.369 108.800 -0.265 0.000 2.600 94 G HA2 0.462 4.421 3.960 -0.000 0.000 0.293 94 G HA3 0.462 4.421 3.960 -0.000 0.000 0.293 94 G C -2.220 172.773 174.900 0.154 0.000 1.408 94 G CA -0.480 44.471 45.100 -0.248 0.000 0.782 94 G HN 0.576 nan 8.290 nan 0.000 0.482 95 D N -0.643 119.920 120.400 0.273 0.000 2.492 95 D HA 0.316 4.956 4.640 -0.000 0.000 0.248 95 D C 0.895 177.431 176.300 0.395 0.000 1.101 95 D CA -0.435 53.778 54.000 0.355 0.000 0.840 95 D CB 2.526 43.554 40.800 0.381 0.000 1.209 95 D HN 0.340 nan 8.370 nan 0.000 0.524 96 Q N 1.453 121.245 119.800 -0.013 0.000 2.437 96 Q HA -0.065 4.275 4.340 -0.000 0.000 0.210 96 Q C 0.424 176.348 176.000 -0.126 0.000 0.972 96 Q CA 0.824 56.403 55.803 -0.373 0.000 0.903 96 Q CB 0.403 28.775 28.738 -0.609 0.000 0.967 96 Q HN 0.539 nan 8.270 nan 0.000 0.486 97 E N -0.444 119.726 120.200 -0.050 0.000 2.359 97 E HA 0.009 4.359 4.350 -0.000 0.000 0.187 97 E C -0.780 175.639 176.600 -0.302 0.000 1.081 97 E CA 0.005 56.304 56.400 -0.168 0.000 0.929 97 E CB 0.340 29.911 29.700 -0.215 0.000 1.086 97 E HN 0.241 nan 8.360 nan 0.000 0.462 98 Y N -0.529 119.772 120.300 0.002 0.000 2.675 98 Y HA 0.166 4.716 4.550 -0.000 0.000 0.328 98 Y C 1.425 177.348 175.900 0.040 0.000 1.092 98 Y CA -0.801 57.318 58.100 0.032 0.000 1.190 98 Y CB 1.037 39.522 38.460 0.040 0.000 1.350 98 Y HN -0.176 nan 8.280 nan 0.000 0.525 99 E N -0.820 119.536 120.200 0.259 0.000 2.250 99 E HA -0.016 4.334 4.350 -0.000 0.000 0.192 99 E C -0.257 176.312 176.600 -0.053 0.000 0.986 99 E CA 0.462 56.915 56.400 0.087 0.000 0.849 99 E CB 0.219 29.977 29.700 0.097 0.000 0.797 99 E HN 0.537 nan 8.360 nan 0.000 0.482 100 H N -0.068 119.059 119.070 0.096 0.000 2.351 100 H HA 0.053 4.608 4.556 -0.000 0.000 0.232 100 H C -0.834 174.522 175.328 0.047 0.000 1.452 100 H CA -0.651 55.423 56.048 0.044 0.000 1.236 100 H CB -0.325 29.426 29.762 -0.019 0.000 1.579 100 H HN 0.096 nan 8.280 nan 0.000 0.535 101 F N 1.764 121.726 119.950 0.021 0.000 2.514 101 F HA -0.126 4.401 4.527 -0.000 0.000 0.399 101 F C 0.917 176.685 175.800 -0.052 0.000 1.011 101 F CA -0.032 57.956 58.000 -0.019 0.000 1.109 101 F CB -0.231 38.758 39.000 -0.019 0.000 0.980 101 F HN 0.574 nan 8.300 nan 0.000 0.538 102 C N 4.076 123.037 119.300 -0.564 0.000 4.092 102 C HA -0.237 4.222 4.460 -0.000 0.000 0.297 102 C C 2.144 176.960 174.990 -0.290 0.000 1.475 102 C CA 0.743 59.444 59.018 -0.528 0.000 2.043 102 C CB -2.615 24.686 27.740 -0.732 0.000 1.289 102 C HN 1.177 nan 8.230 nan 0.000 0.755 103 G N -0.452 108.256 108.800 -0.154 0.000 2.653 103 G HA2 0.175 4.134 3.960 -0.000 0.000 0.212 103 G HA3 0.175 4.134 3.960 -0.000 0.000 0.212 103 G C 1.320 176.142 174.900 -0.130 0.000 1.138 103 G CA 0.867 45.931 45.100 -0.060 0.000 0.782 103 G HN 1.041 nan 8.290 nan 0.000 0.535 104 A N -0.432 122.254 122.820 -0.223 0.000 2.132 104 A HA 0.361 4.680 4.320 -0.000 0.000 0.213 104 A C 2.376 179.788 177.584 -0.288 0.000 1.154 104 A CA 0.772 52.630 52.037 -0.297 0.000 0.753 104 A CB 0.026 18.817 19.000 -0.349 0.000 0.826 104 A HN 0.191 nan 8.150 nan 0.000 0.469 105 V N 1.454 121.231 119.914 -0.228 0.000 2.237 105 V HA -0.137 3.983 4.120 -0.000 0.000 0.245 105 V C -0.094 175.957 176.094 -0.072 0.000 1.046 105 V CA 2.529 64.733 62.300 -0.159 0.000 1.007 105 V CB -1.255 30.481 31.823 -0.145 0.000 0.638 105 V HN 0.430 nan 8.190 nan 0.000 0.445 106 P HA -0.148 nan 4.420 nan 0.000 0.217 106 P C 1.620 178.917 177.300 -0.005 0.000 1.150 106 P CA 2.139 65.237 63.100 -0.004 0.000 0.832 106 P CB -0.098 31.602 31.700 0.001 0.000 0.787 107 A N 0.255 123.027 122.820 -0.081 0.000 1.908 107 A HA -0.179 4.141 4.320 -0.000 0.000 0.218 107 A C 2.398 179.939 177.584 -0.072 0.000 1.181 107 A CA 1.581 53.549 52.037 -0.116 0.000 0.627 107 A CB -1.575 17.232 19.000 -0.320 0.000 0.818 107 A HN 0.126 nan 8.150 nan 0.000 0.445 108 I N -0.887 119.600 120.570 -0.139 0.000 2.202 108 I HA -0.245 3.925 4.170 -0.000 0.000 0.242 108 I C 2.558 178.847 176.117 0.287 0.000 1.091 108 I CA 1.623 62.984 61.300 0.100 0.000 1.368 108 I CB -0.529 37.520 38.000 0.083 0.000 1.058 108 I HN 0.428 nan 8.210 nan 0.000 0.410 109 E N 0.757 121.068 120.200 0.186 0.000 2.023 109 E HA -0.278 4.071 4.350 -0.000 0.000 0.196 109 E C 2.063 178.774 176.600 0.186 0.000 1.003 109 E CA 1.683 58.199 56.400 0.193 0.000 0.809 109 E CB -0.048 29.733 29.700 0.136 0.000 0.755 109 E HN 0.350 nan 8.360 nan 0.000 0.449 110 E N 0.300 120.589 120.200 0.148 0.000 2.021 110 E HA -0.258 4.092 4.350 -0.000 0.000 0.200 110 E C 2.017 178.716 176.600 0.165 0.000 1.015 110 E CA 1.625 58.105 56.400 0.134 0.000 0.824 110 E CB -0.136 29.628 29.700 0.107 0.000 0.762 110 E HN 0.000 nan 8.360 nan 0.000 0.454 111 R N 0.313 120.946 120.500 0.222 0.000 2.154 111 R HA -0.169 4.171 4.340 -0.000 0.000 0.248 111 R C 1.916 178.371 176.300 0.257 0.000 1.155 111 R CA 1.701 57.932 56.100 0.218 0.000 0.979 111 R CB -0.490 29.941 30.300 0.218 0.000 0.869 111 R HN 0.225 nan 8.270 nan 0.000 0.452 112 A N 0.308 123.318 122.820 0.316 0.000 1.929 112 A HA -0.078 4.242 4.320 -0.000 0.000 0.216 112 A C 1.865 179.544 177.584 0.157 0.000 1.176 112 A CA 1.435 53.624 52.037 0.253 0.000 0.628 112 A CB -0.259 18.920 19.000 0.298 0.000 0.816 112 A HN 0.384 nan 8.150 nan 0.000 0.444 113 K N -0.029 120.457 120.400 0.144 0.000 2.283 113 K HA -0.089 4.231 4.320 -0.000 0.000 0.202 113 K C 1.619 178.268 176.600 0.081 0.000 1.048 113 K CA 1.321 57.669 56.287 0.101 0.000 0.948 113 K CB -0.068 32.488 32.500 0.093 0.000 0.742 113 K HN 0.620 nan 8.250 nan 0.000 0.458 114 E N 0.540 120.792 120.200 0.087 0.000 2.216 114 E HA -0.060 4.290 4.350 -0.000 0.000 0.192 114 E C 1.162 177.793 176.600 0.050 0.000 0.988 114 E CA 0.627 57.065 56.400 0.062 0.000 0.834 114 E CB 0.154 29.889 29.700 0.058 0.000 0.772 114 E HN 0.243 nan 8.360 nan 0.000 0.479 115 L N -0.491 120.768 121.223 0.061 0.000 2.700 115 L HA 0.310 4.650 4.340 -0.000 0.000 0.234 115 L C 1.099 177.992 176.870 0.037 0.000 1.156 115 L CA 0.170 55.035 54.840 0.041 0.000 0.946 115 L CB 0.473 42.554 42.059 0.037 0.000 1.216 115 L HN 0.241 nan 8.230 nan 0.000 0.493 116 G N 0.007 108.835 108.800 0.046 0.000 2.163 116 G HA2 -0.202 3.758 3.960 -0.000 0.000 0.213 116 G HA3 -0.202 3.758 3.960 -0.000 0.000 0.213 116 G C 0.317 175.244 174.900 0.046 0.000 0.991 116 G CA -0.136 44.988 45.100 0.040 0.000 0.653 116 G HN 0.449 nan 8.290 nan 0.000 0.518 117 A N 0.179 123.035 122.820 0.061 0.000 2.340 117 A HA 0.725 5.045 4.320 -0.000 0.000 0.268 117 A C 0.554 178.181 177.584 0.071 0.000 1.100 117 A CA 0.824 52.903 52.037 0.069 0.000 0.803 117 A CB 0.571 19.627 19.000 0.094 0.000 1.043 117 A HN 0.679 nan 8.150 nan 0.000 0.488 118 T N 3.717 118.308 114.554 0.061 0.000 2.744 118 T HA 0.355 4.705 4.350 -0.000 0.000 0.291 118 T C 0.191 174.929 174.700 0.063 0.000 0.957 118 T CA -0.160 61.973 62.100 0.054 0.000 1.002 118 T CB 0.123 69.013 68.868 0.037 0.000 0.919 118 T HN 0.381 nan 8.240 nan 0.000 0.468 119 I N 5.376 125.989 120.570 0.072 0.000 2.452 119 I HA 0.138 4.308 4.170 -0.000 0.000 0.287 119 I C 1.481 177.625 176.117 0.046 0.000 1.079 119 I CA -0.180 61.168 61.300 0.079 0.000 1.387 119 I CB 0.429 38.487 38.000 0.096 0.000 1.404 119 I HN 0.735 nan 8.210 nan 0.000 0.522 120 I N 2.824 123.409 120.570 0.024 0.000 4.018 120 I HA 0.561 4.730 4.170 -0.000 0.000 0.337 120 I C 0.512 176.597 176.117 -0.052 0.000 1.327 120 I CA -0.032 61.257 61.300 -0.019 0.000 1.100 120 I CB 0.499 38.473 38.000 -0.043 0.000 1.025 120 I HN 0.477 nan 8.210 nan 0.000 0.396 121 A N 1.076 123.878 122.820 -0.030 0.000 2.594 121 A HA 0.443 4.763 4.320 -0.000 0.000 0.295 121 A C -0.970 176.665 177.584 0.086 0.000 1.071 121 A CA -0.548 51.456 52.037 -0.054 0.000 0.685 121 A CB 1.191 20.005 19.000 -0.310 0.000 1.285 121 A HN 0.289 nan 8.150 nan 0.000 0.405 122 E N 1.239 121.506 120.200 0.111 0.000 2.299 122 E HA 0.366 4.716 4.350 -0.000 0.000 0.272 122 E C 0.840 177.615 176.600 0.293 0.000 1.043 122 E CA 0.149 56.646 56.400 0.162 0.000 0.895 122 E CB 0.551 30.323 29.700 0.119 0.000 1.011 122 E HN 0.942 nan 8.360 nan 0.000 0.432 123 G N 3.776 112.726 108.800 0.252 0.000 2.368 123 G HA2 0.057 4.017 3.960 -0.000 0.000 0.233 123 G HA3 0.057 4.017 3.960 -0.000 0.000 0.233 123 G C -0.428 174.530 174.900 0.096 0.000 1.267 123 G CA -0.372 44.866 45.100 0.231 0.000 0.873 123 G HN 0.473 nan 8.290 nan 0.000 0.539 124 L N 0.998 122.132 121.223 -0.148 0.000 2.275 124 L HA 0.589 4.929 4.340 -0.000 0.000 0.288 124 L C -0.030 176.727 176.870 -0.189 0.000 1.046 124 L CA -0.397 54.301 54.840 -0.237 0.000 0.805 124 L CB 1.007 42.662 42.059 -0.673 0.000 1.193 124 L HN 0.466 nan 8.230 nan 0.000 0.426 125 K N 7.779 128.106 120.400 -0.121 0.000 2.535 125 K HA 0.598 4.917 4.320 -0.000 0.000 0.253 125 K C -0.972 175.585 176.600 -0.073 0.000 0.953 125 K CA -0.412 55.748 56.287 -0.212 0.000 0.863 125 K CB 1.546 33.925 32.500 -0.201 0.000 1.111 125 K HN 0.767 nan 8.250 nan 0.000 0.431 126 M N -0.473 119.056 119.600 -0.118 0.000 2.846 126 M HA 0.534 5.014 4.480 -0.000 0.000 0.282 126 M C -1.080 175.285 176.300 0.109 0.000 1.266 126 M CA -1.100 54.247 55.300 0.078 0.000 0.766 126 M CB 1.713 34.325 32.600 0.020 0.000 1.739 126 M HN 0.158 nan 8.290 nan 0.000 0.442 127 E N 0.079 120.366 120.200 0.144 0.000 2.263 127 E HA 0.680 5.030 4.350 -0.000 0.000 0.264 127 E C -0.031 176.596 176.600 0.045 0.000 0.923 127 E CA -0.461 56.010 56.400 0.118 0.000 0.802 127 E CB 2.010 31.794 29.700 0.140 0.000 1.228 127 E HN 1.003 nan 8.360 nan 0.000 0.417 128 G N 2.149 110.966 108.800 0.029 0.000 2.641 128 G HA2 -0.264 3.696 3.960 -0.000 0.000 0.254 128 G HA3 -0.264 3.696 3.960 -0.000 0.000 0.254 128 G C -0.346 174.555 174.900 0.002 0.000 1.315 128 G CA 0.231 45.342 45.100 0.018 0.000 0.907 128 G HN 0.725 nan 8.290 nan 0.000 0.572 129 D N -0.366 120.034 120.400 -0.000 0.000 2.447 129 D HA 0.618 5.258 4.640 -0.000 0.000 0.265 129 D C 1.670 177.957 176.300 -0.023 0.000 1.250 129 D CA 0.674 54.665 54.000 -0.015 0.000 1.046 129 D CB 0.027 40.819 40.800 -0.013 0.000 1.095 129 D HN 1.234 nan 8.370 nan 0.000 0.555 130 A N -0.229 122.568 122.820 -0.038 0.000 1.978 130 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 130 A C 1.955 179.522 177.584 -0.028 0.000 1.170 130 A CA 2.156 54.166 52.037 -0.045 0.000 0.636 130 A CB -1.118 17.845 19.000 -0.062 0.000 0.810 130 A HN 0.612 nan 8.150 nan 0.000 0.448 131 S N -0.679 115.009 115.700 -0.020 0.000 2.603 131 S HA -0.027 4.442 4.470 -0.000 0.000 0.220 131 S C 1.335 175.932 174.600 -0.005 0.000 0.967 131 S CA 0.826 59.019 58.200 -0.012 0.000 0.920 131 S CB -0.446 62.748 63.200 -0.009 0.000 0.773 131 S HN 0.565 nan 8.310 nan 0.000 0.529 132 N N 1.824 120.522 118.700 -0.003 0.000 2.368 132 N HA 0.016 4.756 4.740 -0.000 0.000 0.176 132 N C -0.376 175.137 175.510 0.006 0.000 1.021 132 N CA 0.908 53.961 53.050 0.004 0.000 0.888 132 N CB 0.166 38.659 38.487 0.010 0.000 0.995 132 N HN 0.362 nan 8.380 nan 0.000 0.437 133 D N -0.963 119.438 120.400 0.002 0.000 2.846 133 D HA 0.213 4.853 4.640 -0.000 0.000 0.279 133 D C -2.145 174.154 176.300 -0.001 0.000 1.222 133 D CA -1.446 52.557 54.000 0.005 0.000 0.769 133 D CB 0.936 41.745 40.800 0.015 0.000 1.299 133 D HN 0.074 nan 8.370 nan 0.000 0.537 134 P HA -0.121 nan 4.420 nan 0.000 0.220 134 P C 0.985 178.285 177.300 0.001 0.000 1.148 134 P CA 0.869 63.965 63.100 -0.006 0.000 0.803 134 P CB 0.613 32.310 31.700 -0.005 0.000 0.782 135 E N -0.014 120.190 120.200 0.007 0.000 2.150 135 E HA -0.066 4.284 4.350 -0.000 0.000 0.193 135 E C 2.130 178.744 176.600 0.024 0.000 0.985 135 E CA 1.054 57.462 56.400 0.014 0.000 0.814 135 E CB -0.320 29.389 29.700 0.014 0.000 0.752 135 E HN 0.233 nan 8.360 nan 0.000 0.466 136 A N 0.760 123.594 122.820 0.024 0.000 1.975 136 A HA -0.028 4.292 4.320 -0.000 0.000 0.215 136 A C 2.415 180.024 177.584 0.041 0.000 1.170 136 A CA 0.402 52.461 52.037 0.037 0.000 0.656 136 A CB -0.193 18.824 19.000 0.029 0.000 0.821 136 A HN 0.079 nan 8.150 nan 0.000 0.449 137 V N 0.169 120.086 119.914 0.005 0.000 2.343 137 V HA -0.233 3.887 4.120 -0.000 0.000 0.247 137 V C 3.014 179.131 176.094 0.039 0.000 1.051 137 V CA 1.859 64.152 62.300 -0.011 0.000 1.036 137 V CB -1.285 30.507 31.823 -0.053 0.000 0.654 137 V HN 0.577 nan 8.190 nan 0.000 0.451 138 A N -0.051 122.784 122.820 0.026 0.000 1.858 138 A HA -0.249 4.070 4.320 -0.000 0.000 0.216 138 A C 2.596 180.203 177.584 0.039 0.000 1.190 138 A CA 2.351 54.402 52.037 0.023 0.000 0.617 138 A CB -1.043 17.964 19.000 0.013 0.000 0.827 138 A HN 0.511 nan 8.150 nan 0.000 0.443 139 S N -1.245 114.487 115.700 0.053 0.000 2.359 139 S HA -0.248 4.222 4.470 -0.000 0.000 0.223 139 S C 1.849 176.493 174.600 0.073 0.000 1.039 139 S CA 2.032 60.266 58.200 0.056 0.000 1.042 139 S CB -0.642 62.598 63.200 0.067 0.000 0.915 139 S HN 0.598 nan 8.310 nan 0.000 0.439 140 F N 2.357 122.286 119.950 -0.035 0.000 2.095 140 F HA -0.039 4.488 4.527 -0.000 0.000 0.298 140 F C 2.416 178.181 175.800 -0.059 0.000 1.104 140 F CA 1.522 59.497 58.000 -0.041 0.000 1.232 140 F CB -1.019 37.946 39.000 -0.059 0.000 0.987 140 F HN 0.311 nan 8.300 nan 0.000 0.475 141 A N -0.208 122.619 122.820 0.011 0.000 1.902 141 A HA -0.240 4.079 4.320 -0.000 0.000 0.217 141 A C 2.240 179.746 177.584 -0.130 0.000 1.181 141 A CA 1.718 53.700 52.037 -0.092 0.000 0.623 141 A CB -1.085 17.905 19.000 -0.017 0.000 0.818 141 A HN 0.589 nan 8.150 nan 0.000 0.443 142 E N -0.237 119.918 120.200 -0.074 0.000 2.085 142 E HA -0.266 4.083 4.350 -0.000 0.000 0.194 142 E C 1.210 177.750 176.600 -0.100 0.000 0.994 142 E CA 1.557 57.919 56.400 -0.064 0.000 0.801 142 E CB -0.158 29.525 29.700 -0.028 0.000 0.743 142 E HN 0.533 nan 8.360 nan 0.000 0.453 143 D N -0.126 120.189 120.400 -0.143 0.000 2.144 143 D HA -0.113 4.527 4.640 -0.000 0.000 0.200 143 D C 2.059 178.224 176.300 -0.226 0.000 0.978 143 D CA 0.805 54.706 54.000 -0.165 0.000 0.833 143 D CB -0.095 40.602 40.800 -0.170 0.000 0.961 143 D HN 0.105 nan 8.370 nan 0.000 0.470 144 V N 0.993 120.695 119.914 -0.353 0.000 2.358 144 V HA -0.195 3.925 4.120 -0.000 0.000 0.246 144 V C 2.616 178.574 176.094 -0.227 0.000 1.047 144 V CA 1.077 63.172 62.300 -0.341 0.000 1.035 144 V CB -0.413 31.145 31.823 -0.441 0.000 0.658 144 V HN 0.189 nan 8.190 nan 0.000 0.452 145 L N -0.354 120.756 121.223 -0.188 0.000 2.083 145 L HA -0.148 4.192 4.340 -0.000 0.000 0.209 145 L C 2.580 179.404 176.870 -0.075 0.000 1.083 145 L CA 1.265 56.026 54.840 -0.133 0.000 0.752 145 L CB -0.612 41.412 42.059 -0.058 0.000 0.899 145 L HN 0.242 nan 8.230 nan 0.000 0.433 146 K N -0.057 120.301 120.400 -0.070 0.000 2.360 146 K HA -0.143 4.177 4.320 -0.000 0.000 0.201 146 K C 1.798 178.372 176.600 -0.042 0.000 1.046 146 K CA 0.957 57.219 56.287 -0.041 0.000 0.945 146 K CB -0.099 32.376 32.500 -0.042 0.000 0.750 146 K HN 0.455 nan 8.250 nan 0.000 0.464 147 Q N -0.124 119.632 119.800 -0.073 0.000 2.378 147 Q HA 0.212 4.551 4.340 -0.000 0.000 0.216 147 Q C 1.154 177.119 176.000 -0.058 0.000 0.892 147 Q CA 0.051 55.816 55.803 -0.063 0.000 0.931 147 Q CB 0.478 29.167 28.738 -0.081 0.000 1.086 147 Q HN 0.260 nan 8.270 nan 0.000 0.528 148 L N 0.000 121.169 121.223 -0.090 0.000 2.949 148 L HA 0.000 4.340 4.340 -0.000 0.000 0.249 148 L CA 0.000 54.787 54.840 -0.088 0.000 0.813 148 L CB 0.000 41.840 42.059 -0.365 0.000 0.961 148 L HN 0.000 nan 8.230 nan 0.000 0.502