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 2r9a_1_B DATA FIRST_RESID 2 DATA SEQUENCE EELEQGLLXQ PWAWLQLAEN SLLAKVFITK QGYALLVSDL QQVWHEQVDT DATA SEQUENCE SVVSQRAKEL NKRLTAPPAA FLCHLDNLXX XXXXXXXXXX XATFSCDCVA DATA SEQUENCE DALILRVRSE LSGLPFYWNF HCXLASPSLV SQHLIRPLXG XSLALQCQVR DATA SEQUENCE ELATLLHXKD LEIQDYQESG ATLIRDRLKT EPFEENSFLE QFXIEKLPEA DATA SEQUENCE CSIGDGKPFV XNLQDLYXAV TTQHHH 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 E HA 0.000 nan 4.350 nan 0.000 0.291 2 E C 0.000 176.648 176.600 0.080 0.000 1.382 2 E CA 0.000 56.448 56.400 0.079 0.000 0.976 2 E CB 0.000 29.735 29.700 0.059 0.000 0.812 3 E N 1.491 121.743 120.200 0.087 0.000 2.153 3 E HA -0.104 4.245 4.350 -0.002 0.000 0.194 3 E C 1.988 178.654 176.600 0.110 0.000 0.988 3 E CA 0.886 57.337 56.400 0.086 0.000 0.811 3 E CB 0.131 29.899 29.700 0.113 0.000 0.746 3 E HN 0.200 nan 8.360 nan 0.000 0.466 4 L N 0.632 121.978 121.223 0.205 0.000 2.046 4 L HA -0.212 4.127 4.340 -0.002 0.000 0.208 4 L C 2.593 179.576 176.870 0.188 0.000 1.077 4 L CA 1.139 56.182 54.840 0.340 0.000 0.747 4 L CB -0.237 42.010 42.059 0.314 0.000 0.896 4 L HN 0.115 nan 8.230 nan 0.000 0.432 5 E N -0.218 120.068 120.200 0.143 0.000 2.077 5 E HA -0.224 4.125 4.350 -0.002 0.000 0.193 5 E C 2.185 178.812 176.600 0.046 0.000 0.989 5 E CA 1.309 57.791 56.400 0.136 0.000 0.800 5 E CB 0.009 29.798 29.700 0.148 0.000 0.746 5 E HN 0.317 nan 8.360 nan 0.000 0.452 6 Q N -0.175 119.612 119.800 -0.021 0.000 1.993 6 Q HA -0.083 4.256 4.340 -0.002 0.000 0.202 6 Q C 2.342 178.143 176.000 -0.331 0.000 0.984 6 Q CA 1.611 57.365 55.803 -0.082 0.000 0.837 6 Q CB -1.089 27.626 28.738 -0.038 0.000 0.902 6 Q HN 0.470 nan 8.270 nan 0.000 0.423 7 G N 1.252 109.632 108.800 -0.700 0.000 2.532 7 G HA2 -0.242 3.717 3.960 -0.002 0.000 0.222 7 G HA3 -0.242 3.717 3.960 -0.002 0.000 0.222 7 G C 1.455 175.714 174.900 -1.069 0.000 1.102 7 G CA 0.842 45.032 45.100 -1.517 0.000 0.742 7 G HN 0.279 nan 8.290 nan 0.000 0.577 8 L N -0.032 120.914 121.223 -0.463 0.000 2.179 8 L HA 0.358 4.697 4.340 -0.002 0.000 0.208 8 L C 1.650 178.602 176.870 0.136 0.000 1.096 8 L CA 0.400 55.233 54.840 -0.013 0.000 0.779 8 L CB -0.229 41.924 42.059 0.155 0.000 0.922 8 L HN 0.122 nan 8.230 nan 0.000 0.443 12 P HA 0.337 nan 4.420 nan 0.000 0.277 12 P C -0.755 176.433 177.300 -0.188 0.000 1.271 12 P CA -0.352 62.773 63.100 0.041 0.000 0.795 12 P CB 0.651 32.383 31.700 0.053 0.000 1.101 13 W N -0.022 121.119 121.300 -0.264 0.000 2.322 13 W HA 0.534 5.193 4.660 -0.002 0.000 0.307 13 W C 0.466 176.898 176.519 -0.145 0.000 1.220 13 W CA -0.086 57.130 57.345 -0.213 0.000 1.210 13 W CB 0.516 29.802 29.460 -0.290 0.000 1.223 13 W HN 0.345 nan 8.180 nan 0.000 0.511 14 A N 3.580 126.465 122.820 0.107 0.000 2.302 14 A HA 0.504 4.823 4.320 -0.002 0.000 0.285 14 A C -1.582 176.107 177.584 0.176 0.000 1.105 14 A CA -0.508 51.589 52.037 0.100 0.000 0.816 14 A CB 0.448 19.461 19.000 0.021 0.000 1.067 14 A HN 0.763 nan 8.150 nan 0.000 0.489 15 W N 2.121 123.405 121.300 -0.027 0.000 2.469 15 W HA 0.609 5.268 4.660 -0.002 0.000 0.320 15 W C -1.216 175.249 176.519 -0.091 0.000 1.086 15 W CA -0.358 56.967 57.345 -0.034 0.000 1.211 15 W CB 0.997 30.443 29.460 -0.023 0.000 1.298 15 W HN 0.527 nan 8.180 nan 0.000 0.525 16 L N 5.293 126.104 121.223 -0.687 0.000 2.362 16 L HA 0.387 4.726 4.340 -0.002 0.000 0.271 16 L C -0.358 175.905 176.870 -1.012 0.000 1.002 16 L CA -1.182 53.232 54.840 -0.710 0.000 0.818 16 L CB 2.138 43.737 42.059 -0.767 0.000 1.298 16 L HN 0.365 nan 8.230 nan 0.000 0.420 17 Q N 4.306 123.787 119.800 -0.533 0.000 2.360 17 Q HA 0.568 4.907 4.340 -0.002 0.000 0.254 17 Q C -0.926 174.975 176.000 -0.166 0.000 0.975 17 Q CA -0.235 55.361 55.803 -0.344 0.000 0.912 17 Q CB 1.711 30.496 28.738 0.078 0.000 1.212 17 Q HN 0.464 nan 8.270 nan 0.000 0.452 18 L N 0.157 121.267 121.223 -0.187 0.000 2.299 18 L HA 0.582 4.921 4.340 -0.002 0.000 0.268 18 L C 1.076 177.933 176.870 -0.022 0.000 1.012 18 L CA -0.730 54.065 54.840 -0.074 0.000 0.816 18 L CB 0.872 42.867 42.059 -0.107 0.000 1.355 18 L HN 0.677 nan 8.230 nan 0.000 0.457 19 A N -0.190 122.628 122.820 -0.004 0.000 1.854 19 A HA -0.068 4.251 4.320 -0.002 0.000 0.214 19 A C 1.693 179.280 177.584 0.004 0.000 1.192 19 A CA 1.358 53.401 52.037 0.009 0.000 0.611 19 A CB -0.264 18.742 19.000 0.010 0.000 0.832 19 A HN 0.864 nan 8.150 nan 0.000 0.442 20 E N -0.879 119.316 120.200 -0.009 0.000 2.431 20 E HA 0.078 4.427 4.350 -0.002 0.000 0.200 20 E C -0.463 176.131 176.600 -0.010 0.000 0.995 20 E CA 0.346 56.742 56.400 -0.006 0.000 0.915 20 E CB 0.201 29.896 29.700 -0.009 0.000 0.930 20 E HN 0.867 nan 8.360 nan 0.000 0.496 21 N N -0.696 117.982 118.700 -0.036 0.000 3.344 21 N HA 0.231 4.970 4.740 -0.002 0.000 0.296 21 N C -1.104 174.330 175.510 -0.127 0.000 1.571 21 N CA -0.841 52.180 53.050 -0.048 0.000 0.844 21 N CB 1.028 39.492 38.487 -0.038 0.000 1.718 21 N HN -0.097 nan 8.380 nan 0.000 0.589 22 S N -1.007 114.584 115.700 -0.181 0.000 2.600 22 S HA 0.825 5.294 4.470 -0.002 0.000 0.300 22 S C -0.858 173.507 174.600 -0.391 0.000 1.087 22 S CA -0.896 57.032 58.200 -0.455 0.000 0.965 22 S CB 0.897 63.693 63.200 -0.673 0.000 1.089 22 S HN 0.527 nan 8.310 nan 0.000 0.496 23 L N 0.811 121.720 121.223 -0.523 0.000 2.323 23 L HA 0.603 4.942 4.340 -0.002 0.000 0.265 23 L C -0.912 175.779 176.870 -0.297 0.000 1.012 23 L CA -1.035 53.621 54.840 -0.307 0.000 0.820 23 L CB 1.606 43.516 42.059 -0.249 0.000 1.334 23 L HN 0.518 nan 8.230 nan 0.000 0.427 24 L N 1.732 122.924 121.223 -0.052 0.000 2.307 24 L HA 0.781 5.120 4.340 -0.002 0.000 0.284 24 L C -0.328 176.720 176.870 0.297 0.000 1.023 24 L CA -0.494 54.424 54.840 0.129 0.000 0.810 24 L CB 1.742 43.887 42.059 0.143 0.000 1.231 24 L HN 0.697 nan 8.230 nan 0.000 0.423 25 A N 3.887 126.851 122.820 0.241 0.000 2.398 25 A HA 0.698 5.017 4.320 -0.002 0.000 0.301 25 A C -1.062 176.479 177.584 -0.071 0.000 1.041 25 A CA -0.737 51.345 52.037 0.075 0.000 0.711 25 A CB 1.517 20.426 19.000 -0.152 0.000 1.240 25 A HN 0.733 nan 8.150 nan 0.000 0.420 26 K N 0.584 120.785 120.400 -0.332 0.000 2.259 26 K HA 0.855 5.174 4.320 -0.002 0.000 0.252 26 K C -1.204 175.241 176.600 -0.259 0.000 0.936 26 K CA -0.830 55.196 56.287 -0.434 0.000 0.810 26 K CB 2.512 34.489 32.500 -0.871 0.000 1.143 26 K HN 0.615 nan 8.250 nan 0.000 0.427 27 V N 3.533 123.364 119.914 -0.140 0.000 2.932 27 V HA 0.601 4.720 4.120 -0.002 0.000 0.307 27 V C -2.125 174.025 176.094 0.092 0.000 1.147 27 V CA -0.782 61.480 62.300 -0.063 0.000 0.951 27 V CB 1.832 33.560 31.823 -0.159 0.000 1.031 27 V HN 0.805 nan 8.190 nan 0.000 0.426 28 F N 7.508 127.449 119.950 -0.014 0.000 2.500 28 F HA 0.690 5.216 4.527 -0.001 0.000 0.349 28 F C -0.686 175.161 175.800 0.077 0.000 1.127 28 F CA -0.840 57.178 58.000 0.029 0.000 0.998 28 F CB 1.027 40.057 39.000 0.049 0.000 1.237 28 F HN 0.336 nan 8.300 nan 0.000 0.439 29 I N 5.149 125.455 120.570 -0.440 0.000 2.377 29 I HA 0.464 4.633 4.170 -0.002 0.000 0.293 29 I C 0.175 176.045 176.117 -0.411 0.000 0.987 29 I CA -0.306 60.834 61.300 -0.266 0.000 1.185 29 I CB 1.474 39.399 38.000 -0.124 0.000 1.341 29 I HN 0.608 nan 8.210 nan 0.000 0.455 30 T N 1.367 115.788 114.554 -0.221 0.000 2.742 30 T HA 0.376 4.725 4.350 -0.002 0.000 0.282 30 T C 0.801 175.463 174.700 -0.063 0.000 1.025 30 T CA -0.829 61.174 62.100 -0.161 0.000 1.020 30 T CB 1.878 70.692 68.868 -0.090 0.000 1.317 30 T HN 0.706 nan 8.240 nan 0.000 0.538 31 K N -0.263 120.112 120.400 -0.041 0.000 2.442 31 K HA -0.072 4.247 4.320 -0.002 0.000 0.198 31 K C 1.797 178.398 176.600 0.002 0.000 1.042 31 K CA 1.047 57.322 56.287 -0.020 0.000 0.958 31 K CB -0.120 32.368 32.500 -0.019 0.000 0.766 31 K HN 0.414 nan 8.250 nan 0.000 0.474 32 Q N 0.579 120.387 119.800 0.014 0.000 2.376 32 Q HA 0.169 4.508 4.340 -0.002 0.000 0.206 32 Q C 0.511 176.530 176.000 0.030 0.000 0.921 32 Q CA 0.970 56.791 55.803 0.031 0.000 0.911 32 Q CB 0.928 29.697 28.738 0.052 0.000 1.032 32 Q HN 0.537 nan 8.270 nan 0.000 0.510 33 G N -1.438 107.382 108.800 0.033 0.000 2.403 33 G HA2 0.212 4.171 3.960 -0.002 0.000 0.223 33 G HA3 0.212 4.171 3.960 -0.002 0.000 0.223 33 G C -1.867 173.102 174.900 0.114 0.000 1.287 33 G CA -0.352 44.757 45.100 0.016 0.000 0.982 33 G HN 0.279 nan 8.290 nan 0.000 0.471 34 Y N -1.713 118.645 120.300 0.097 0.000 2.656 34 Y HA 0.906 5.455 4.550 -0.002 0.000 0.334 34 Y C -0.639 175.351 175.900 0.150 0.000 1.179 34 Y CA -1.537 56.632 58.100 0.115 0.000 1.050 34 Y CB 1.183 39.709 38.460 0.110 0.000 1.308 34 Y HN 1.961 nan 8.280 nan 0.000 0.456 35 A N 2.199 125.349 122.820 0.551 0.000 2.408 35 A HA 0.748 5.067 4.320 -0.002 0.000 0.295 35 A C -2.423 175.306 177.584 0.242 0.000 1.040 35 A CA -0.537 51.718 52.037 0.363 0.000 0.707 35 A CB 1.415 20.601 19.000 0.309 0.000 1.235 35 A HN 1.268 nan 8.150 nan 0.000 0.418 36 L N 2.293 123.579 121.223 0.104 0.000 2.401 36 L HA 0.916 5.255 4.340 -0.002 0.000 0.266 36 L C -1.860 174.980 176.870 -0.050 0.000 0.991 36 L CA -0.733 54.074 54.840 -0.054 0.000 0.818 36 L CB 2.037 43.978 42.059 -0.197 0.000 1.321 36 L HN 0.715 nan 8.230 nan 0.000 0.413 37 L N 5.150 126.326 121.223 -0.078 0.000 2.376 37 L HA 0.796 5.135 4.340 -0.002 0.000 0.275 37 L C -1.397 175.564 176.870 0.152 0.000 0.987 37 L CA -0.296 54.568 54.840 0.040 0.000 0.828 37 L CB 1.943 43.966 42.059 -0.061 0.000 1.249 37 L HN 0.450 nan 8.230 nan 0.000 0.409 38 V N 3.192 123.281 119.914 0.291 0.000 2.715 38 V HA 0.847 4.966 4.120 -0.002 0.000 0.310 38 V C -0.291 176.108 176.094 0.508 0.000 1.054 38 V CA -0.549 61.965 62.300 0.357 0.000 0.928 38 V CB 1.869 33.807 31.823 0.192 0.000 1.007 38 V HN 0.815 nan 8.190 nan 0.000 0.437 39 S N 0.743 116.683 115.700 0.401 0.000 2.536 39 S HA 0.463 4.932 4.470 -0.002 0.000 0.271 39 S C -0.520 174.209 174.600 0.216 0.000 1.134 39 S CA -0.417 57.945 58.200 0.271 0.000 0.897 39 S CB 1.858 65.060 63.200 0.004 0.000 1.094 39 S HN 0.982 nan 8.310 nan 0.000 0.473 40 D N 3.183 123.737 120.400 0.256 0.000 2.431 40 D HA 0.183 4.822 4.640 -0.002 0.000 0.213 40 D C 0.981 177.310 176.300 0.047 0.000 1.130 40 D CA -0.073 54.018 54.000 0.152 0.000 0.834 40 D CB -0.498 40.452 40.800 0.249 0.000 0.985 40 D HN 0.620 nan 8.370 nan 0.000 0.504 41 L N -1.123 120.086 121.223 -0.022 0.000 4.560 41 L HA -0.255 4.084 4.340 -0.002 0.000 0.415 41 L C 0.915 177.750 176.870 -0.060 0.000 1.123 41 L CA 0.623 55.419 54.840 -0.073 0.000 0.991 41 L CB -1.464 40.558 42.059 -0.061 0.000 2.127 41 L HN 0.131 nan 8.230 nan 0.000 0.765 42 Q N -0.898 118.871 119.800 -0.052 0.000 2.620 42 Q HA 0.331 4.670 4.340 -0.002 0.000 0.232 42 Q C 0.597 176.506 176.000 -0.152 0.000 0.836 42 Q CA 0.892 56.654 55.803 -0.067 0.000 0.938 42 Q CB 0.607 29.336 28.738 -0.015 0.000 1.242 42 Q HN 0.597 nan 8.270 nan 0.000 0.624 43 Q N 0.212 119.857 119.800 -0.259 0.000 2.458 43 Q HA 0.676 5.015 4.340 -0.002 0.000 0.282 43 Q C -1.030 174.500 176.000 -0.784 0.000 1.106 43 Q CA -0.784 54.662 55.803 -0.594 0.000 0.814 43 Q CB 3.098 31.330 28.738 -0.843 0.000 1.425 43 Q HN -0.117 nan 8.270 nan 0.000 0.437 44 V N 0.427 119.852 119.914 -0.814 0.000 2.531 44 V HA 0.496 4.615 4.120 -0.002 0.000 0.301 44 V C -0.937 174.885 176.094 -0.454 0.000 1.034 44 V CA -0.889 61.154 62.300 -0.428 0.000 0.865 44 V CB 1.510 33.258 31.823 -0.126 0.000 0.995 44 V HN 0.630 nan 8.190 nan 0.000 0.424 45 W N 2.344 123.709 121.300 0.108 0.000 2.719 45 W HA 0.602 5.261 4.660 -0.002 0.000 0.352 45 W C -0.406 176.212 176.519 0.166 0.000 1.085 45 W CA -0.517 56.900 57.345 0.120 0.000 1.187 45 W CB 1.769 31.277 29.460 0.081 0.000 1.417 45 W HN 0.635 nan 8.180 nan 0.000 0.557 46 H N 1.041 120.294 119.070 0.304 0.000 2.806 46 H HA 0.341 4.896 4.556 -0.002 0.000 0.367 46 H C -1.561 173.908 175.328 0.235 0.000 1.136 46 H CA -0.263 55.906 56.048 0.202 0.000 1.178 46 H CB 2.815 32.658 29.762 0.136 0.000 1.718 46 H HN 0.567 nan 8.280 nan 0.000 0.540 47 E N 3.619 123.502 120.200 -0.527 0.000 2.321 47 E HA 0.170 4.519 4.350 -0.002 0.000 0.281 47 E C -1.715 174.753 176.600 -0.219 0.000 0.910 47 E CA -0.599 55.672 56.400 -0.216 0.000 0.770 47 E CB 2.051 31.899 29.700 0.246 0.000 1.225 47 E HN 0.707 nan 8.360 nan 0.000 0.417 48 Q N 2.050 121.793 119.800 -0.096 0.000 2.356 48 Q HA 0.750 5.089 4.340 -0.002 0.000 0.270 48 Q C -1.441 174.540 176.000 -0.032 0.000 1.058 48 Q CA -0.917 54.907 55.803 0.034 0.000 0.802 48 Q CB 2.571 31.406 28.738 0.161 0.000 1.303 48 Q HN 0.221 nan 8.270 nan 0.000 0.444 49 V N 1.961 121.764 119.914 -0.184 0.000 2.971 49 V HA 0.367 4.486 4.120 -0.002 0.000 0.309 49 V C -1.250 174.736 176.094 -0.180 0.000 1.130 49 V CA -0.525 61.620 62.300 -0.258 0.000 0.964 49 V CB 2.505 33.975 31.823 -0.588 0.000 1.029 49 V HN 1.095 nan 8.190 nan 0.000 0.427 50 D N 0.101 120.450 120.400 -0.085 0.000 2.592 50 D HA 0.377 5.016 4.640 -0.002 0.000 0.259 50 D C 1.035 177.328 176.300 -0.012 0.000 1.144 50 D CA 0.276 54.258 54.000 -0.031 0.000 1.080 50 D CB 1.242 42.044 40.800 0.004 0.000 1.225 50 D HN 0.581 nan 8.370 nan 0.000 0.619 51 T N -3.067 111.496 114.554 0.015 0.000 3.085 51 T HA -0.038 4.311 4.350 -0.002 0.000 0.263 51 T C 1.470 176.203 174.700 0.056 0.000 1.127 51 T CA 0.787 62.911 62.100 0.040 0.000 1.103 51 T CB -0.595 68.295 68.868 0.037 0.000 0.921 51 T HN 0.243 nan 8.240 nan 0.000 0.510 52 S N 1.317 117.041 115.700 0.040 0.000 2.355 52 S HA -0.033 4.436 4.470 -0.002 0.000 0.222 52 S C 2.129 176.758 174.600 0.050 0.000 1.031 52 S CA 1.094 59.318 58.200 0.041 0.000 0.993 52 S CB -0.581 62.634 63.200 0.025 0.000 0.859 52 S HN 0.407 nan 8.310 nan 0.000 0.453 53 V N 1.649 121.588 119.914 0.041 0.000 2.515 53 V HA -0.109 4.010 4.120 -0.002 0.000 0.250 53 V C 2.275 178.449 176.094 0.132 0.000 1.058 53 V CA 1.126 63.452 62.300 0.043 0.000 1.064 53 V CB -0.679 31.148 31.823 0.008 0.000 0.675 53 V HN 0.310 nan 8.190 nan 0.000 0.461 54 V N 0.964 120.989 119.914 0.186 0.000 2.261 54 V HA -0.226 3.893 4.120 -0.002 0.000 0.246 54 V C 2.675 178.966 176.094 0.328 0.000 1.047 54 V CA 2.419 64.925 62.300 0.343 0.000 1.015 54 V CB -0.689 31.264 31.823 0.216 0.000 0.642 54 V HN 0.776 nan 8.190 nan 0.000 0.446 55 S N -0.609 115.227 115.700 0.227 0.000 2.406 55 S HA -0.275 4.194 4.470 -0.002 0.000 0.228 55 S C 1.954 176.641 174.600 0.145 0.000 1.020 55 S CA 1.565 59.898 58.200 0.221 0.000 0.965 55 S CB -0.418 62.887 63.200 0.175 0.000 0.798 55 S HN 0.668 nan 8.310 nan 0.000 0.488 56 Q N 1.515 121.369 119.800 0.090 0.000 2.020 56 Q HA -0.119 4.220 4.340 -0.002 0.000 0.202 56 Q C 2.512 178.510 176.000 -0.005 0.000 0.982 56 Q CA 1.354 57.176 55.803 0.032 0.000 0.838 56 Q CB -0.196 28.542 28.738 0.000 0.000 0.899 56 Q HN 0.617 nan 8.270 nan 0.000 0.423 57 R N -0.497 119.988 120.500 -0.024 0.000 2.096 57 R HA -0.132 4.207 4.340 -0.002 0.000 0.235 57 R C 2.114 178.327 176.300 -0.145 0.000 1.127 57 R CA 1.256 57.255 56.100 -0.169 0.000 0.968 57 R CB -0.279 29.795 30.300 -0.377 0.000 0.861 57 R HN 0.364 nan 8.270 nan 0.000 0.440 58 A N 0.800 123.653 122.820 0.055 0.000 1.930 58 A HA -0.159 4.160 4.320 -0.002 0.000 0.217 58 A C 2.018 179.588 177.584 -0.023 0.000 1.175 58 A CA 1.340 53.371 52.037 -0.010 0.000 0.627 58 A CB -0.358 18.569 19.000 -0.121 0.000 0.815 58 A HN 0.314 nan 8.150 nan 0.000 0.443 59 K N -0.130 120.293 120.400 0.038 0.000 2.097 59 K HA -0.171 4.148 4.320 -0.002 0.000 0.206 59 K C 1.802 178.394 176.600 -0.013 0.000 1.049 59 K CA 1.631 57.942 56.287 0.042 0.000 0.933 59 K CB -0.133 32.402 32.500 0.057 0.000 0.717 59 K HN 0.621 nan 8.250 nan 0.000 0.442 60 E N -0.061 120.106 120.200 -0.056 0.000 2.150 60 E HA -0.160 4.189 4.350 -0.002 0.000 0.193 60 E C 1.546 178.077 176.600 -0.115 0.000 0.985 60 E CA 0.785 57.132 56.400 -0.088 0.000 0.814 60 E CB 0.171 29.799 29.700 -0.120 0.000 0.752 60 E HN 0.130 nan 8.360 nan 0.000 0.466 61 L N 0.273 121.410 121.223 -0.142 0.000 2.470 61 L HA 0.143 4.482 4.340 -0.002 0.000 0.219 61 L C 0.027 176.840 176.870 -0.096 0.000 1.071 61 L CA 0.664 55.395 54.840 -0.183 0.000 0.850 61 L CB 0.244 42.143 42.059 -0.268 0.000 1.040 61 L HN -0.054 nan 8.230 nan 0.000 0.475 62 N N 0.028 118.699 118.700 -0.048 0.000 2.443 62 N HA 0.210 4.949 4.740 -0.002 0.000 0.269 62 N C 0.233 175.782 175.510 0.064 0.000 0.985 62 N CA -0.235 52.844 53.050 0.048 0.000 0.921 62 N CB 1.862 40.380 38.487 0.052 0.000 1.195 62 N HN -0.051 nan 8.380 nan 0.000 0.492 63 K N 1.532 121.977 120.400 0.074 0.000 2.365 63 K HA 0.177 4.496 4.320 -0.002 0.000 0.195 63 K C 1.391 178.037 176.600 0.077 0.000 1.079 63 K CA 0.160 56.483 56.287 0.059 0.000 0.979 63 K CB 0.651 33.170 32.500 0.032 0.000 0.929 63 K HN 0.346 nan 8.250 nan 0.000 0.523 64 R N 0.476 121.034 120.500 0.097 0.000 2.235 64 R HA 0.043 4.382 4.340 -0.002 0.000 0.213 64 R C 0.337 176.696 176.300 0.098 0.000 1.059 64 R CA 0.500 56.655 56.100 0.090 0.000 0.997 64 R CB 0.060 30.418 30.300 0.097 0.000 0.884 64 R HN -0.027 nan 8.270 nan 0.000 0.462 65 L N -2.070 119.234 121.223 0.136 0.000 2.568 65 L HA 0.411 4.750 4.340 -0.002 0.000 0.257 65 L C -1.011 175.997 176.870 0.230 0.000 1.024 65 L CA -0.416 54.524 54.840 0.166 0.000 0.854 65 L CB 2.443 44.623 42.059 0.202 0.000 1.460 65 L HN -0.215 nan 8.230 nan 0.000 0.409 66 T N 1.073 115.766 114.554 0.230 0.000 2.787 66 T HA 0.994 5.343 4.350 -0.002 0.000 0.297 66 T C -1.794 173.000 174.700 0.156 0.000 1.221 66 T CA 0.166 62.456 62.100 0.317 0.000 1.006 66 T CB 1.551 70.536 68.868 0.196 0.000 1.328 66 T HN 1.546 nan 8.240 nan 0.000 0.509 67 A N 1.782 124.601 122.820 -0.001 0.000 2.522 67 A HA 0.733 5.052 4.320 -0.002 0.000 0.291 67 A C -3.163 174.166 177.584 -0.425 0.000 1.039 67 A CA -1.065 50.734 52.037 -0.398 0.000 0.643 67 A CB 0.137 18.617 19.000 -0.866 0.000 1.310 67 A HN 0.647 nan 8.150 nan 0.000 0.436 68 P HA 0.367 nan 4.420 nan 0.000 0.272 68 P C -2.112 175.038 177.300 -0.249 0.000 1.223 68 P CA -1.162 61.809 63.100 -0.213 0.000 0.784 68 P CB 0.096 31.704 31.700 -0.152 0.000 0.923 69 P HA -0.231 nan 4.420 nan 0.000 0.216 69 P C 1.270 178.576 177.300 0.011 0.000 1.153 69 P CA 2.061 65.225 63.100 0.107 0.000 0.858 69 P CB -0.384 31.381 31.700 0.108 0.000 0.789 70 A N -0.335 122.454 122.820 -0.051 0.000 1.972 70 A HA -0.054 4.265 4.320 -0.002 0.000 0.219 70 A C 2.296 179.821 177.584 -0.098 0.000 1.169 70 A CA 1.879 53.882 52.037 -0.056 0.000 0.635 70 A CB -1.446 17.522 19.000 -0.053 0.000 0.810 70 A HN 0.215 nan 8.150 nan 0.000 0.446 71 A N -1.031 121.671 122.820 -0.196 0.000 1.929 71 A HA 0.115 4.434 4.320 -0.002 0.000 0.216 71 A C 1.841 179.294 177.584 -0.219 0.000 1.176 71 A CA 1.268 53.154 52.037 -0.252 0.000 0.628 71 A CB -0.640 18.133 19.000 -0.378 0.000 0.816 71 A HN 0.404 nan 8.150 nan 0.000 0.444 72 F N 0.330 120.209 119.950 -0.118 0.000 2.102 72 F HA -0.123 4.403 4.527 -0.001 0.000 0.298 72 F C 2.118 177.825 175.800 -0.156 0.000 1.105 72 F CA 1.076 58.979 58.000 -0.163 0.000 1.239 72 F CB -0.974 37.993 39.000 -0.056 0.000 0.991 72 F HN 0.091 nan 8.300 nan 0.000 0.474 73 L N -1.247 120.006 121.223 0.050 0.000 2.046 73 L HA -0.275 4.064 4.340 -0.002 0.000 0.208 73 L C 2.719 179.567 176.870 -0.037 0.000 1.077 73 L CA 1.325 56.156 54.840 -0.015 0.000 0.747 73 L CB -1.006 41.053 42.059 0.001 0.000 0.896 73 L HN 0.336 nan 8.230 nan 0.000 0.432 74 C N -0.707 118.570 119.300 -0.039 0.000 2.440 74 C HA -0.206 4.253 4.460 -0.002 0.000 0.278 74 C C 2.889 177.857 174.990 -0.037 0.000 1.295 74 C CA 1.124 60.111 59.018 -0.050 0.000 1.738 74 C CB -0.755 26.950 27.740 -0.058 0.000 1.987 74 C HN 0.658 nan 8.230 nan 0.000 0.492 75 H N 0.139 119.140 119.070 -0.114 0.000 2.395 75 H HA 0.038 4.593 4.556 -0.002 0.000 0.299 75 H C 1.953 177.232 175.328 -0.081 0.000 1.070 75 H CA 1.905 57.880 56.048 -0.122 0.000 1.356 75 H CB -0.307 29.330 29.762 -0.207 0.000 1.401 75 H HN 0.488 nan 8.280 nan 0.000 0.524 76 L N -0.220 120.917 121.223 -0.145 0.000 2.141 76 L HA -0.105 4.234 4.340 -0.002 0.000 0.209 76 L C 2.224 179.015 176.870 -0.132 0.000 1.094 76 L CA 1.384 56.134 54.840 -0.150 0.000 0.763 76 L CB -0.376 41.599 42.059 -0.139 0.000 0.908 76 L HN 0.334 nan 8.230 nan 0.000 0.437 77 D N 0.400 120.730 120.400 -0.117 0.000 2.123 77 D HA -0.217 4.422 4.640 -0.002 0.000 0.196 77 D C 1.885 178.121 176.300 -0.106 0.000 0.992 77 D CA 1.352 55.289 54.000 -0.105 0.000 0.833 77 D CB 0.013 40.752 40.800 -0.101 0.000 0.954 77 D HN 0.129 nan 8.370 nan 0.000 0.455 78 N N 0.106 118.721 118.700 -0.141 0.000 2.094 78 N HA -0.115 4.624 4.740 -0.002 0.000 0.191 78 N C 0.893 176.328 175.510 -0.124 0.000 1.023 78 N CA 0.389 53.355 53.050 -0.140 0.000 0.857 78 N CB -0.610 37.763 38.487 -0.190 0.000 1.013 78 N HN 0.235 nan 8.380 nan 0.000 0.426 94 T N 2.461 116.876 114.554 -0.233 0.000 2.758 94 T HA 0.634 4.983 4.350 -0.002 0.000 0.285 94 T C -0.840 173.701 174.700 -0.265 0.000 0.981 94 T CA 0.212 62.229 62.100 -0.138 0.000 0.965 94 T CB -0.092 68.747 68.868 -0.049 0.000 0.927 94 T HN 0.342 nan 8.240 nan 0.000 0.448 95 F N 2.453 122.424 119.950 0.036 0.000 2.436 95 F HA 0.615 5.141 4.527 -0.002 0.000 0.340 95 F C 0.892 176.690 175.800 -0.004 0.000 1.113 95 F CA -0.607 57.407 58.000 0.023 0.000 1.022 95 F CB 1.747 40.744 39.000 -0.006 0.000 1.128 95 F HN 0.579 nan 8.300 nan 0.000 0.466 96 S N 1.740 117.548 115.700 0.179 0.000 2.618 96 S HA 0.901 5.370 4.470 -0.002 0.000 0.277 96 S C -0.862 173.762 174.600 0.040 0.000 1.138 96 S CA -0.838 57.406 58.200 0.075 0.000 0.844 96 S CB 1.694 64.912 63.200 0.030 0.000 1.127 96 S HN 1.069 nan 8.310 nan 0.000 0.474 97 C N -0.379 118.906 119.300 -0.026 0.000 3.288 97 C HA 0.911 5.370 4.460 -0.002 0.000 0.318 97 C C -2.018 172.910 174.990 -0.103 0.000 1.356 97 C CA -0.652 58.318 59.018 -0.081 0.000 1.359 97 C CB 0.963 28.623 27.740 -0.134 0.000 1.688 97 C HN 0.934 nan 8.230 nan 0.000 0.467 98 D N -0.056 120.264 120.400 -0.135 0.000 2.732 98 D HA 0.527 5.166 4.640 -0.002 0.000 0.229 98 D C -1.378 174.831 176.300 -0.152 0.000 1.152 98 D CA 0.021 53.948 54.000 -0.122 0.000 0.854 98 D CB 2.082 42.822 40.800 -0.100 0.000 1.590 98 D HN 0.832 nan 8.370 nan 0.000 0.468 99 C N 1.493 120.726 119.300 -0.112 0.000 2.316 99 C HA 0.433 4.892 4.460 -0.002 0.000 0.324 99 C C 0.125 175.095 174.990 -0.033 0.000 1.226 99 C CA -0.803 58.160 59.018 -0.092 0.000 1.450 99 C CB 0.694 28.396 27.740 -0.064 0.000 2.123 99 C HN 0.402 nan 8.230 nan 0.000 0.454 100 V N 6.111 126.010 119.914 -0.025 0.000 2.350 100 V HA 0.676 4.795 4.120 -0.002 0.000 0.276 100 V C 0.825 176.944 176.094 0.042 0.000 1.028 100 V CA 0.977 63.279 62.300 0.004 0.000 0.860 100 V CB 0.439 32.258 31.823 -0.006 0.000 0.990 100 V HN 1.519 nan 8.190 nan 0.000 0.453 101 A N 5.922 128.773 122.820 0.052 0.000 5.324 101 A HA -0.303 4.016 4.320 -0.002 0.000 0.337 101 A C 1.157 178.815 177.584 0.124 0.000 1.730 101 A CA 1.903 53.984 52.037 0.073 0.000 0.711 101 A CB -1.880 17.157 19.000 0.060 0.000 1.434 101 A HN 0.908 nan 8.150 nan 0.000 0.400 102 D N 1.059 121.540 120.400 0.135 0.000 2.319 102 D HA 0.466 5.105 4.640 -0.002 0.000 0.230 102 D C 0.402 176.877 176.300 0.293 0.000 1.094 102 D CA 1.045 55.170 54.000 0.209 0.000 0.856 102 D CB -0.399 40.488 40.800 0.145 0.000 0.915 102 D HN 0.909 nan 8.370 nan 0.000 0.517 103 A N 0.865 123.796 122.820 0.185 0.000 2.290 103 A HA 0.538 4.857 4.320 -0.002 0.000 0.310 103 A C -0.375 177.179 177.584 -0.051 0.000 1.202 103 A CA -0.568 51.536 52.037 0.112 0.000 0.837 103 A CB 0.566 19.598 19.000 0.054 0.000 1.139 103 A HN 0.276 nan 8.150 nan 0.000 0.509 104 L N 4.220 125.275 121.223 -0.280 0.000 2.280 104 L HA 0.654 4.993 4.340 -0.002 0.000 0.287 104 L C -0.607 176.067 176.870 -0.327 0.000 1.023 104 L CA -0.704 53.812 54.840 -0.539 0.000 0.819 104 L CB 0.853 42.129 42.059 -1.306 0.000 1.212 104 L HN 0.721 nan 8.230 nan 0.000 0.420 105 I N 5.864 126.265 120.570 -0.281 0.000 2.291 105 I HA 0.266 4.435 4.170 -0.002 0.000 0.290 105 I C -1.030 174.983 176.117 -0.174 0.000 1.050 105 I CA -0.634 60.497 61.300 -0.281 0.000 1.245 105 I CB 1.056 38.820 38.000 -0.393 0.000 1.405 105 I HN 0.652 nan 8.210 nan 0.000 0.478 106 L N 8.907 130.106 121.223 -0.040 0.000 2.260 106 L HA 0.463 4.802 4.340 -0.002 0.000 0.289 106 L C -0.379 176.609 176.870 0.196 0.000 1.057 106 L CA 0.101 55.005 54.840 0.107 0.000 0.811 106 L CB 0.391 42.569 42.059 0.200 0.000 1.184 106 L HN 0.555 nan 8.230 nan 0.000 0.429 107 R N 4.706 125.280 120.500 0.123 0.000 2.346 107 R HA 0.672 5.011 4.340 -0.002 0.000 0.311 107 R C -1.168 175.200 176.300 0.114 0.000 0.983 107 R CA -0.873 55.267 56.100 0.066 0.000 0.880 107 R CB 1.601 31.890 30.300 -0.019 0.000 1.100 107 R HN 0.445 nan 8.270 nan 0.000 0.453 108 V N 2.780 122.733 119.914 0.065 0.000 2.715 108 V HA 0.523 4.642 4.120 -0.002 0.000 0.310 108 V C 0.092 176.145 176.094 -0.068 0.000 1.054 108 V CA -1.011 61.227 62.300 -0.105 0.000 0.928 108 V CB 1.965 33.789 31.823 0.002 0.000 1.007 108 V HN 0.648 nan 8.190 nan 0.000 0.437 109 R N 2.179 122.583 120.500 -0.160 0.000 2.473 109 R HA 0.640 4.979 4.340 -0.002 0.000 0.303 109 R C -1.033 175.191 176.300 -0.127 0.000 1.002 109 R CA 0.065 56.080 56.100 -0.142 0.000 0.884 109 R CB 1.972 32.243 30.300 -0.048 0.000 1.173 109 R HN 0.936 nan 8.270 nan 0.000 0.464 110 S N 2.061 117.730 115.700 -0.052 0.000 2.823 110 S HA 0.473 4.942 4.470 -0.002 0.000 0.316 110 S C -0.900 173.726 174.600 0.044 0.000 1.116 110 S CA -0.873 57.372 58.200 0.075 0.000 0.911 110 S CB 2.069 65.468 63.200 0.330 0.000 1.276 110 S HN 0.554 nan 8.310 nan 0.000 0.565 111 E N 0.703 120.948 120.200 0.074 0.000 2.220 111 E HA 0.513 4.862 4.350 -0.002 0.000 0.256 111 E C -2.065 174.502 176.600 -0.055 0.000 0.881 111 E CA -0.500 55.904 56.400 0.006 0.000 0.766 111 E CB 1.121 30.825 29.700 0.005 0.000 1.187 111 E HN 0.365 nan 8.360 nan 0.000 0.419 112 L N 2.686 123.812 121.223 -0.161 0.000 2.362 112 L HA 0.374 4.713 4.340 -0.002 0.000 0.271 112 L C 0.092 176.867 176.870 -0.159 0.000 1.002 112 L CA 0.147 54.794 54.840 -0.320 0.000 0.818 112 L CB 1.785 43.468 42.059 -0.625 0.000 1.298 112 L HN 0.621 nan 8.230 nan 0.000 0.420 113 S N 3.423 119.040 115.700 -0.139 0.000 3.581 113 S HA -0.166 4.303 4.470 -0.002 0.000 0.354 113 S C 1.060 175.632 174.600 -0.047 0.000 1.059 113 S CA 1.382 59.533 58.200 -0.081 0.000 1.060 113 S CB -1.728 61.429 63.200 -0.072 0.000 0.908 113 S HN 1.894 nan 8.310 nan 0.000 0.475 114 G N -0.859 107.916 108.800 -0.042 0.000 2.179 114 G HA2 -0.291 3.668 3.960 -0.002 0.000 0.257 114 G HA3 -0.291 3.668 3.960 -0.002 0.000 0.257 114 G C -0.132 174.759 174.900 -0.016 0.000 1.010 114 G CA 0.743 45.829 45.100 -0.023 0.000 0.736 114 G HN 0.727 nan 8.290 nan 0.000 0.513 115 L N -0.783 120.428 121.223 -0.020 0.000 2.376 115 L HA 0.548 4.887 4.340 -0.002 0.000 0.258 115 L C -2.235 174.622 176.870 -0.021 0.000 1.013 115 L CA -2.728 52.108 54.840 -0.006 0.000 0.822 115 L CB 2.422 44.490 42.059 0.015 0.000 1.388 115 L HN -0.193 nan 8.230 nan 0.000 0.413 116 P HA 0.024 nan 4.420 nan 0.000 0.266 116 P C -1.486 175.703 177.300 -0.185 0.000 1.193 116 P CA 0.345 63.346 63.100 -0.165 0.000 0.770 116 P CB 0.287 31.881 31.700 -0.178 0.000 0.836 117 F N 3.131 122.764 119.950 -0.528 0.000 2.591 117 F HA 0.532 5.059 4.527 -0.001 0.000 0.309 117 F C -1.634 173.812 175.800 -0.590 0.000 1.098 117 F CA -0.792 56.949 58.000 -0.431 0.000 0.937 117 F CB 1.277 40.164 39.000 -0.188 0.000 1.250 117 F HN 0.234 nan 8.300 nan 0.000 0.447 118 Y N 4.817 124.561 120.300 -0.927 0.000 2.409 118 Y HA 0.445 4.995 4.550 -0.001 0.000 0.343 118 Y C -0.992 174.433 175.900 -0.791 0.000 0.973 118 Y CA -0.952 56.748 58.100 -0.666 0.000 1.064 118 Y CB 1.962 40.172 38.460 -0.416 0.000 1.207 118 Y HN 0.659 nan 8.280 nan 0.000 0.452 119 W N 4.185 125.215 121.300 -0.451 0.000 3.259 119 W HA 0.389 5.049 4.660 -0.001 0.000 0.331 119 W C -2.004 174.321 176.519 -0.323 0.000 1.144 119 W CA -0.718 56.377 57.345 -0.417 0.000 1.227 119 W CB 2.237 31.473 29.460 -0.374 0.000 1.371 119 W HN 0.559 nan 8.180 nan 0.000 0.491 120 N N 4.058 122.120 118.700 -1.062 0.000 2.342 120 N HA 0.400 5.139 4.740 -0.002 0.000 0.293 120 N C -1.315 173.769 175.510 -0.711 0.000 1.026 120 N CA -0.385 52.279 53.050 -0.642 0.000 0.857 120 N CB 1.240 39.465 38.487 -0.438 0.000 1.256 120 N HN 0.107 nan 8.380 nan 0.000 0.484 121 F N 1.100 121.005 119.950 -0.075 0.000 2.411 121 F HA 0.204 4.730 4.527 -0.002 0.000 0.355 121 F C 0.684 176.472 175.800 -0.020 0.000 1.117 121 F CA -0.400 57.667 58.000 0.112 0.000 1.139 121 F CB 0.560 39.650 39.000 0.150 0.000 1.120 121 F HN 0.350 nan 8.300 nan 0.000 0.493 122 H N 2.502 121.675 119.070 0.172 0.000 2.724 122 H HA 0.402 4.957 4.556 -0.002 0.000 0.278 122 H C -0.424 174.986 175.328 0.137 0.000 1.159 122 H CA -0.326 55.771 56.048 0.082 0.000 1.254 122 H CB 0.330 30.101 29.762 0.014 0.000 1.412 122 H HN 0.622 nan 8.280 nan 0.000 0.488 126 A N 3.138 125.960 122.820 0.004 0.000 2.511 126 A HA 0.535 4.854 4.320 -0.002 0.000 0.242 126 A C 0.642 178.221 177.584 -0.009 0.000 1.069 126 A CA 0.613 52.678 52.037 0.045 0.000 0.763 126 A CB 0.050 19.080 19.000 0.051 0.000 1.001 126 A HN 1.406 nan 8.150 nan 0.000 0.498 127 S N 2.932 118.618 115.700 -0.023 0.000 2.563 127 S HA 0.161 4.630 4.470 -0.002 0.000 0.284 127 S C -1.574 173.019 174.600 -0.011 0.000 1.331 127 S CA -0.296 57.890 58.200 -0.023 0.000 1.047 127 S CB 0.306 63.481 63.200 -0.041 0.000 0.859 127 S HN 0.478 nan 8.310 nan 0.000 0.514 128 P HA -0.074 nan 4.420 nan 0.000 0.216 128 P C 1.745 179.056 177.300 0.019 0.000 1.150 128 P CA 1.226 64.327 63.100 0.001 0.000 0.837 128 P CB -0.086 31.611 31.700 -0.005 0.000 0.786 129 S N -1.197 114.512 115.700 0.015 0.000 2.382 129 S HA -0.090 4.379 4.470 -0.002 0.000 0.228 129 S C 1.660 176.300 174.600 0.066 0.000 1.027 129 S CA 1.029 59.244 58.200 0.026 0.000 0.991 129 S CB -0.874 62.332 63.200 0.010 0.000 0.823 129 S HN 0.021 nan 8.310 nan 0.000 0.469 130 L N 0.573 121.845 121.223 0.082 0.000 2.240 130 L HA 0.038 4.377 4.340 -0.002 0.000 0.211 130 L C 2.284 179.311 176.870 0.261 0.000 1.106 130 L CA 0.351 55.318 54.840 0.211 0.000 0.793 130 L CB -0.525 41.602 42.059 0.113 0.000 0.927 130 L HN 0.178 nan 8.230 nan 0.000 0.446 131 V N -0.348 119.653 119.914 0.146 0.000 2.261 131 V HA -0.321 3.798 4.120 -0.002 0.000 0.246 131 V C 2.793 178.978 176.094 0.151 0.000 1.047 131 V CA 2.160 64.546 62.300 0.143 0.000 1.015 131 V CB -0.521 31.335 31.823 0.054 0.000 0.642 131 V HN 0.548 nan 8.190 nan 0.000 0.446 132 S N -0.683 115.078 115.700 0.101 0.000 2.365 132 S HA -0.304 4.165 4.470 -0.002 0.000 0.225 132 S C 2.042 176.705 174.600 0.104 0.000 1.039 132 S CA 1.988 60.237 58.200 0.082 0.000 1.033 132 S CB -0.305 62.920 63.200 0.042 0.000 0.887 132 S HN 0.630 nan 8.310 nan 0.000 0.447 133 Q N -0.025 119.840 119.800 0.109 0.000 2.123 133 Q HA -0.034 4.305 4.340 -0.002 0.000 0.199 133 Q C 2.063 178.060 176.000 -0.004 0.000 0.966 133 Q CA 1.326 57.147 55.803 0.030 0.000 0.845 133 Q CB -0.569 28.153 28.738 -0.027 0.000 0.907 133 Q HN 0.784 nan 8.270 nan 0.000 0.439 134 H N -1.193 118.020 119.070 0.239 0.000 2.525 134 H HA 0.088 4.643 4.556 -0.002 0.000 0.275 134 H C 1.229 176.891 175.328 0.556 0.000 0.984 134 H CA 0.469 56.761 56.048 0.407 0.000 1.264 134 H CB 0.908 30.916 29.762 0.410 0.000 1.432 134 H HN 0.074 nan 8.280 nan 0.000 0.549 135 L N -0.548 120.933 121.223 0.430 0.000 2.775 135 L HA 0.113 4.452 4.340 -0.002 0.000 0.175 135 L C 2.321 179.304 176.870 0.189 0.000 1.110 135 L CA 0.366 55.392 54.840 0.309 0.000 0.862 135 L CB -0.958 41.187 42.059 0.144 0.000 1.381 135 L HN 0.037 nan 8.230 nan 0.000 0.499 136 I N 0.315 120.960 120.570 0.124 0.000 2.076 136 I HA -0.334 3.835 4.170 -0.002 0.000 0.237 136 I C 2.681 178.855 176.117 0.095 0.000 1.059 136 I CA 1.454 62.799 61.300 0.074 0.000 1.317 136 I CB -0.319 37.709 38.000 0.047 0.000 1.037 136 I HN 0.286 nan 8.210 nan 0.000 0.398 137 R N 0.405 120.967 120.500 0.103 0.000 2.094 137 R HA -0.166 4.173 4.340 -0.002 0.000 0.239 137 R C -0.119 176.329 176.300 0.248 0.000 1.137 137 R CA 1.931 58.099 56.100 0.113 0.000 0.943 137 R CB -1.807 28.523 30.300 0.050 0.000 0.850 137 R HN 0.355 nan 8.270 nan 0.000 0.433 138 P HA -0.111 nan 4.420 nan 0.000 0.216 138 P C 0.558 177.968 177.300 0.182 0.000 1.153 138 P CA 1.023 64.226 63.100 0.171 0.000 0.848 138 P CB 0.031 31.791 31.700 0.100 0.000 0.787 144 L N 2.489 123.738 121.223 0.043 0.000 2.013 144 L HA -0.111 4.228 4.340 -0.002 0.000 0.212 144 L C 2.725 179.614 176.870 0.032 0.000 1.073 144 L CA 1.887 56.750 54.840 0.037 0.000 0.753 144 L CB -0.509 41.577 42.059 0.044 0.000 0.890 144 L HN 0.487 nan 8.230 nan 0.000 0.432 145 A N -0.204 122.637 122.820 0.035 0.000 1.933 145 A HA -0.154 4.165 4.320 -0.002 0.000 0.218 145 A C 2.269 179.865 177.584 0.020 0.000 1.175 145 A CA 1.451 53.503 52.037 0.024 0.000 0.628 145 A CB -0.685 18.326 19.000 0.019 0.000 0.814 145 A HN 0.367 nan 8.150 nan 0.000 0.444 146 L N -1.126 120.113 121.223 0.026 0.000 2.056 146 L HA -0.220 4.119 4.340 -0.002 0.000 0.207 146 L C 2.839 179.715 176.870 0.011 0.000 1.078 146 L CA 1.647 56.499 54.840 0.021 0.000 0.749 146 L CB -0.438 41.640 42.059 0.030 0.000 0.901 146 L HN 0.475 nan 8.230 nan 0.000 0.433 147 Q N -0.211 119.597 119.800 0.013 0.000 2.135 147 Q HA -0.206 4.133 4.340 -0.002 0.000 0.204 147 Q C 2.278 178.283 176.000 0.008 0.000 0.981 147 Q CA 2.138 57.947 55.803 0.010 0.000 0.856 147 Q CB -0.534 28.213 28.738 0.014 0.000 0.902 147 Q HN 0.521 nan 8.270 nan 0.000 0.425 148 C N 0.389 119.694 119.300 0.009 0.000 2.429 148 C HA -0.137 4.322 4.460 -0.002 0.000 0.277 148 C C 2.483 177.470 174.990 -0.004 0.000 1.262 148 C CA 0.880 59.901 59.018 0.004 0.000 1.733 148 C CB -1.008 26.736 27.740 0.006 0.000 2.010 148 C HN 0.616 nan 8.230 nan 0.000 0.483 149 Q N 0.420 120.216 119.800 -0.006 0.000 1.985 149 Q HA -0.206 4.133 4.340 -0.002 0.000 0.207 149 Q C 2.391 178.373 176.000 -0.031 0.000 0.996 149 Q CA 1.893 57.685 55.803 -0.018 0.000 0.851 149 Q CB -0.572 28.158 28.738 -0.013 0.000 0.921 149 Q HN 0.557 nan 8.270 nan 0.000 0.418 150 V N 1.076 120.975 119.914 -0.025 0.000 2.277 150 V HA -0.341 3.778 4.120 -0.002 0.000 0.253 150 V C 2.358 178.430 176.094 -0.036 0.000 1.067 150 V CA 2.270 64.548 62.300 -0.036 0.000 1.047 150 V CB -0.594 31.225 31.823 -0.006 0.000 0.649 150 V HN 0.271 nan 8.190 nan 0.000 0.447 151 R N 0.175 120.668 120.500 -0.012 0.000 2.083 151 R HA -0.176 4.163 4.340 -0.002 0.000 0.237 151 R C 2.221 178.510 176.300 -0.018 0.000 1.137 151 R CA 1.970 58.069 56.100 -0.001 0.000 0.951 151 R CB -0.444 29.860 30.300 0.006 0.000 0.851 151 R HN 0.664 nan 8.270 nan 0.000 0.434 152 E N -0.496 119.687 120.200 -0.029 0.000 2.152 152 E HA -0.116 4.233 4.350 -0.002 0.000 0.192 152 E C 1.916 178.476 176.600 -0.067 0.000 0.983 152 E CA 1.074 57.453 56.400 -0.035 0.000 0.818 152 E CB -0.044 29.640 29.700 -0.027 0.000 0.758 152 E HN 0.282 nan 8.360 nan 0.000 0.467 153 L N 0.596 121.757 121.223 -0.103 0.000 2.017 153 L HA -0.166 4.173 4.340 -0.002 0.000 0.208 153 L C 2.613 179.328 176.870 -0.258 0.000 1.073 153 L CA 1.124 55.857 54.840 -0.177 0.000 0.745 153 L CB -0.529 41.407 42.059 -0.204 0.000 0.894 153 L HN 0.121 nan 8.230 nan 0.000 0.432 154 A N -0.565 122.120 122.820 -0.224 0.000 1.908 154 A HA -0.272 4.047 4.320 -0.002 0.000 0.218 154 A C 2.468 180.049 177.584 -0.005 0.000 1.181 154 A CA 2.545 54.476 52.037 -0.176 0.000 0.627 154 A CB -1.049 18.009 19.000 0.098 0.000 0.818 154 A HN 0.420 nan 8.150 nan 0.000 0.445 155 T N -0.965 113.599 114.554 0.017 0.000 2.708 155 T HA -0.124 4.225 4.350 -0.002 0.000 0.266 155 T C 1.790 176.513 174.700 0.039 0.000 1.037 155 T CA 1.669 63.809 62.100 0.065 0.000 1.146 155 T CB -0.399 68.493 68.868 0.041 0.000 0.865 155 T HN 0.127 nan 8.240 nan 0.000 0.435 156 L N 0.823 122.025 121.223 -0.035 0.000 2.013 156 L HA -0.006 4.333 4.340 -0.002 0.000 0.212 156 L C 2.565 179.386 176.870 -0.083 0.000 1.073 156 L CA 1.565 56.368 54.840 -0.061 0.000 0.753 156 L CB -1.252 40.755 42.059 -0.086 0.000 0.890 156 L HN 0.357 nan 8.230 nan 0.000 0.432 157 L N -1.820 119.300 121.223 -0.170 0.000 2.017 157 L HA -0.201 4.138 4.340 -0.002 0.000 0.208 157 L C 1.558 178.455 176.870 0.044 0.000 1.073 157 L CA 0.678 55.402 54.840 -0.192 0.000 0.745 157 L CB -0.558 41.103 42.059 -0.664 0.000 0.894 157 L HN 0.297 nan 8.230 nan 0.000 0.432 161 D N 2.105 122.482 120.400 -0.038 0.000 2.117 161 D HA -0.045 4.594 4.640 -0.002 0.000 0.198 161 D C 1.907 178.166 176.300 -0.069 0.000 0.982 161 D CA 1.038 55.025 54.000 -0.021 0.000 0.828 161 D CB 0.054 40.868 40.800 0.025 0.000 0.967 161 D HN 0.136 nan 8.370 nan 0.000 0.464 162 L N 0.754 121.879 121.223 -0.163 0.000 2.079 162 L HA -0.189 4.150 4.340 -0.002 0.000 0.210 162 L C 2.480 179.282 176.870 -0.114 0.000 1.081 162 L CA 1.281 56.025 54.840 -0.159 0.000 0.752 162 L CB -0.445 41.489 42.059 -0.208 0.000 0.896 162 L HN 0.079 nan 8.230 nan 0.000 0.433 163 E N 0.904 121.046 120.200 -0.096 0.000 2.072 163 E HA -0.196 4.153 4.350 -0.002 0.000 0.191 163 E C 2.244 178.794 176.600 -0.083 0.000 0.985 163 E CA 1.137 57.478 56.400 -0.098 0.000 0.801 163 E CB 0.007 29.683 29.700 -0.041 0.000 0.750 163 E HN 0.493 nan 8.360 nan 0.000 0.452 164 I N 0.518 121.105 120.570 0.028 0.000 2.716 164 I HA -0.151 4.019 4.170 -0.002 0.000 0.259 164 I C 2.269 178.446 176.117 0.100 0.000 1.172 164 I CA 0.573 61.966 61.300 0.156 0.000 1.478 164 I CB -0.079 38.004 38.000 0.139 0.000 1.104 164 I HN 0.141 nan 8.210 nan 0.000 0.439 165 Q N 0.357 120.167 119.800 0.016 0.000 2.364 165 Q HA -0.214 4.125 4.340 -0.002 0.000 0.207 165 Q C 1.807 177.788 176.000 -0.031 0.000 0.970 165 Q CA 1.106 56.912 55.803 0.004 0.000 0.888 165 Q CB -0.042 28.691 28.738 -0.009 0.000 0.951 165 Q HN 0.438 nan 8.270 nan 0.000 0.469 166 D N -0.202 120.132 120.400 -0.109 0.000 2.097 166 D HA -0.179 4.460 4.640 -0.002 0.000 0.197 166 D C 1.323 177.524 176.300 -0.165 0.000 0.984 166 D CA 1.224 55.113 54.000 -0.186 0.000 0.826 166 D CB -0.000 40.609 40.800 -0.318 0.000 0.973 166 D HN 0.352 nan 8.370 nan 0.000 0.460 167 Y N 0.871 121.166 120.300 -0.008 0.000 2.181 167 Y HA -0.130 4.419 4.550 -0.002 0.000 0.288 167 Y C 2.878 178.776 175.900 -0.003 0.000 1.146 167 Y CA 1.068 59.164 58.100 -0.005 0.000 1.164 167 Y CB -0.158 38.299 38.460 -0.005 0.000 0.982 167 Y HN 0.032 nan 8.280 nan 0.000 0.515 168 Q N -0.193 119.693 119.800 0.143 0.000 2.172 168 Q HA -0.160 4.179 4.340 -0.002 0.000 0.200 168 Q C 2.014 178.044 176.000 0.050 0.000 0.964 168 Q CA 1.008 56.862 55.803 0.085 0.000 0.855 168 Q CB 0.045 28.822 28.738 0.066 0.000 0.918 168 Q HN 0.367 nan 8.270 nan 0.000 0.444 169 E N 0.372 120.589 120.200 0.028 0.000 2.077 169 E HA -0.041 4.308 4.350 -0.002 0.000 0.193 169 E C 0.140 176.749 176.600 0.016 0.000 0.989 169 E CA 0.799 57.205 56.400 0.010 0.000 0.800 169 E CB 0.138 29.830 29.700 -0.012 0.000 0.746 169 E HN 0.001 nan 8.360 nan 0.000 0.452 170 S N -0.323 115.392 115.700 0.025 0.000 2.733 170 S HA 0.508 4.977 4.470 -0.002 0.000 0.307 170 S C 0.483 175.112 174.600 0.047 0.000 1.127 170 S CA -0.155 58.061 58.200 0.027 0.000 1.097 170 S CB 1.616 64.825 63.200 0.015 0.000 1.003 170 S HN 0.424 nan 8.310 nan 0.000 0.477 171 G N 3.184 112.008 108.800 0.040 0.000 2.660 171 G HA2 -0.033 3.926 3.960 -0.002 0.000 0.321 171 G HA3 -0.033 3.926 3.960 -0.002 0.000 0.321 171 G C 0.402 175.336 174.900 0.058 0.000 1.246 171 G CA 0.132 45.257 45.100 0.041 0.000 1.000 171 G HN 2.210 nan 8.290 nan 0.000 0.550 172 A N -1.215 121.642 122.820 0.062 0.000 1.484 172 A HA 0.396 4.715 4.320 -0.002 0.000 0.189 172 A C 0.869 178.471 177.584 0.029 0.000 1.227 172 A CA 2.291 54.365 52.037 0.062 0.000 0.644 172 A CB -1.657 17.438 19.000 0.158 0.000 1.124 172 A HN 2.675 nan 8.150 nan 0.000 0.178 173 T N 1.511 116.065 114.554 -0.001 0.000 2.902 173 T HA 0.684 5.033 4.350 -0.002 0.000 0.283 173 T C 0.090 174.770 174.700 -0.034 0.000 1.009 173 T CA -1.073 61.022 62.100 -0.008 0.000 1.051 173 T CB 1.367 70.233 68.868 -0.004 0.000 0.999 173 T HN 0.912 nan 8.240 nan 0.000 0.474 174 L N 2.090 123.297 121.223 -0.028 0.000 2.417 174 L HA 0.375 4.714 4.340 -0.002 0.000 0.268 174 L C 1.291 178.142 176.870 -0.030 0.000 1.158 174 L CA -0.511 54.306 54.840 -0.038 0.000 0.819 174 L CB 0.056 42.101 42.059 -0.024 0.000 1.112 174 L HN 0.777 nan 8.230 nan 0.000 0.458 175 I N 1.465 122.014 120.570 -0.036 0.000 2.556 175 I HA 0.045 4.214 4.170 -0.002 0.000 0.251 175 I C 0.676 176.782 176.117 -0.019 0.000 1.105 175 I CA 0.224 61.508 61.300 -0.027 0.000 1.436 175 I CB -0.113 37.869 38.000 -0.031 0.000 1.139 175 I HN 0.491 nan 8.210 nan 0.000 0.438 176 R N 3.076 123.563 120.500 -0.021 0.000 2.220 176 R HA 0.057 4.396 4.340 -0.002 0.000 0.340 176 R C -0.456 175.838 176.300 -0.009 0.000 1.076 176 R CA -0.339 55.753 56.100 -0.014 0.000 0.920 176 R CB 0.140 30.432 30.300 -0.014 0.000 1.062 176 R HN 0.216 nan 8.270 nan 0.000 0.469 177 D N 3.266 123.662 120.400 -0.005 0.000 2.848 177 D HA -0.040 4.599 4.640 -0.002 0.000 0.232 177 D C 0.345 176.647 176.300 0.002 0.000 1.107 177 D CA -0.014 53.986 54.000 -0.001 0.000 1.020 177 D CB 0.160 40.960 40.800 -0.000 0.000 1.148 177 D HN 0.483 nan 8.370 nan 0.000 0.453 178 R N -0.879 119.622 120.500 0.002 0.000 2.320 178 R HA 0.074 4.413 4.340 -0.002 0.000 0.218 178 R C 0.583 176.888 176.300 0.007 0.000 0.694 178 R CA -0.234 55.869 56.100 0.006 0.000 0.936 178 R CB -0.037 30.266 30.300 0.005 0.000 1.574 178 R HN 0.056 nan 8.270 nan 0.000 0.463 179 L N 1.236 122.461 121.223 0.004 0.000 2.446 179 L HA 0.154 4.493 4.340 -0.002 0.000 0.219 179 L C 0.601 177.478 176.870 0.011 0.000 1.116 179 L CA 1.074 55.916 54.840 0.004 0.000 0.844 179 L CB -0.072 41.983 42.059 -0.007 0.000 0.970 179 L HN -0.095 nan 8.230 nan 0.000 0.457 180 K N 1.668 122.077 120.400 0.014 0.000 2.511 180 K HA -0.023 4.296 4.320 -0.002 0.000 0.277 180 K C 0.497 177.116 176.600 0.032 0.000 1.025 180 K CA 0.440 56.741 56.287 0.023 0.000 1.112 180 K CB -0.197 32.318 32.500 0.024 0.000 0.859 180 K HN 0.265 nan 8.250 nan 0.000 0.485 181 T N -0.180 114.398 114.554 0.039 0.000 2.799 181 T HA 0.197 4.546 4.350 -0.002 0.000 0.286 181 T C 0.084 174.821 174.700 0.063 0.000 0.973 181 T CA -1.018 61.113 62.100 0.052 0.000 1.035 181 T CB 1.508 70.409 68.868 0.055 0.000 0.932 181 T HN 0.382 nan 8.240 nan 0.000 0.469 182 E N 3.863 124.105 120.200 0.070 0.000 2.417 182 E HA 0.244 4.593 4.350 -0.002 0.000 0.261 182 E C -2.026 174.634 176.600 0.102 0.000 1.000 182 E CA -1.431 55.015 56.400 0.076 0.000 0.919 182 E CB -0.011 29.734 29.700 0.074 0.000 0.955 182 E HN 0.457 nan 8.360 nan 0.000 0.455 183 P HA -0.143 nan 4.420 nan 0.000 0.259 183 P C -0.816 176.572 177.300 0.146 0.000 1.163 183 P CA 0.465 63.635 63.100 0.117 0.000 0.760 183 P CB 0.055 31.803 31.700 0.080 0.000 0.762 184 F N 3.703 123.686 119.950 0.055 0.000 2.444 184 F HA 0.208 4.735 4.527 -0.001 0.000 0.360 184 F C 0.468 176.296 175.800 0.046 0.000 1.106 184 F CA -0.060 57.965 58.000 0.041 0.000 1.170 184 F CB 0.465 39.468 39.000 0.005 0.000 1.113 184 F HN 0.182 nan 8.300 nan 0.000 0.521 185 E N 6.473 126.211 120.200 -0.770 0.000 2.182 185 E HA 0.061 4.410 4.350 -0.002 0.000 0.258 185 E C 0.436 176.574 176.600 -0.769 0.000 0.879 185 E CA -0.156 55.855 56.400 -0.647 0.000 0.754 185 E CB 1.429 30.978 29.700 -0.252 0.000 1.162 185 E HN 0.978 nan 8.360 nan 0.000 0.419 186 E N 3.351 123.071 120.200 -0.799 0.000 2.085 186 E HA -0.262 4.087 4.350 -0.002 0.000 0.194 186 E C 1.462 178.025 176.600 -0.061 0.000 0.994 186 E CA 1.701 57.860 56.400 -0.402 0.000 0.801 186 E CB 0.171 29.804 29.700 -0.112 0.000 0.743 186 E HN 0.519 nan 8.360 nan 0.000 0.453 187 N N -0.227 118.420 118.700 -0.087 0.000 2.166 187 N HA -0.152 4.587 4.740 -0.002 0.000 0.186 187 N C 1.742 177.252 175.510 -0.000 0.000 1.019 187 N CA 1.960 54.997 53.050 -0.021 0.000 0.856 187 N CB 0.002 38.468 38.487 -0.035 0.000 0.993 187 N HN 0.078 nan 8.380 nan 0.000 0.426 188 S N -0.631 115.058 115.700 -0.019 0.000 2.387 188 S HA -0.103 4.366 4.470 -0.002 0.000 0.226 188 S C 1.847 176.485 174.600 0.063 0.000 1.026 188 S CA 0.481 58.686 58.200 0.009 0.000 0.972 188 S CB -0.903 62.294 63.200 -0.005 0.000 0.814 188 S HN 0.477 nan 8.310 nan 0.000 0.477 189 F N 2.745 122.677 119.950 -0.030 0.000 2.161 189 F HA 0.036 4.562 4.527 -0.002 0.000 0.300 189 F C 1.800 177.673 175.800 0.123 0.000 1.089 189 F CA 1.084 59.131 58.000 0.079 0.000 1.282 189 F CB -0.366 38.732 39.000 0.163 0.000 1.010 189 F HN 0.109 nan 8.300 nan 0.000 0.485 190 L N 0.069 121.279 121.223 -0.021 0.000 2.056 190 L HA -0.165 4.174 4.340 -0.002 0.000 0.207 190 L C 2.479 179.313 176.870 -0.060 0.000 1.078 190 L CA 1.511 56.288 54.840 -0.105 0.000 0.749 190 L CB -0.752 41.328 42.059 0.035 0.000 0.901 190 L HN 0.179 nan 8.230 nan 0.000 0.433 191 E N 0.060 120.243 120.200 -0.028 0.000 2.058 191 E HA -0.304 4.045 4.350 -0.002 0.000 0.194 191 E C 2.183 178.764 176.600 -0.033 0.000 0.997 191 E CA 1.795 58.184 56.400 -0.018 0.000 0.801 191 E CB -0.024 29.671 29.700 -0.009 0.000 0.746 191 E HN 0.637 nan 8.360 nan 0.000 0.450 192 Q N -0.051 119.720 119.800 -0.049 0.000 2.083 192 Q HA -0.093 4.246 4.340 -0.002 0.000 0.198 192 Q C 1.191 177.133 176.000 -0.097 0.000 0.969 192 Q CA 0.440 56.209 55.803 -0.056 0.000 0.838 192 Q CB -0.450 28.275 28.738 -0.022 0.000 0.900 192 Q HN 0.108 nan 8.270 nan 0.000 0.436 196 E N 1.654 121.746 120.200 -0.181 0.000 2.340 196 E HA 0.079 4.428 4.350 -0.002 0.000 0.194 196 E C 1.436 177.867 176.600 -0.282 0.000 0.996 196 E CA 0.625 56.913 56.400 -0.186 0.000 0.869 196 E CB 0.609 30.224 29.700 -0.141 0.000 0.835 196 E HN 0.293 nan 8.360 nan 0.000 0.493 197 K N -0.153 119.943 120.400 -0.506 0.000 2.443 197 K HA 0.103 4.422 4.320 -0.002 0.000 0.200 197 K C 1.956 178.166 176.600 -0.651 0.000 1.278 197 K CA -0.055 55.811 56.287 -0.702 0.000 0.925 197 K CB -0.066 31.668 32.500 -1.275 0.000 1.225 197 K HN -0.010 nan 8.250 nan 0.000 0.514 198 L N 3.036 123.863 121.223 -0.661 0.000 2.013 198 L HA -0.135 4.204 4.340 -0.002 0.000 0.212 198 L C -1.161 175.630 176.870 -0.132 0.000 1.073 198 L CA 2.088 56.766 54.840 -0.270 0.000 0.753 198 L CB -1.152 40.860 42.059 -0.079 0.000 0.890 198 L HN 0.011 nan 8.230 nan 0.000 0.432 199 P HA -0.266 nan 4.420 nan 0.000 0.214 199 P C 1.473 178.734 177.300 -0.065 0.000 1.172 199 P CA 1.978 65.031 63.100 -0.079 0.000 0.925 199 P CB -0.012 31.638 31.700 -0.083 0.000 0.793 200 E N -0.939 119.212 120.200 -0.082 0.000 2.077 200 E HA -0.155 4.194 4.350 -0.002 0.000 0.193 200 E C 1.850 178.428 176.600 -0.035 0.000 0.989 200 E CA 1.338 57.704 56.400 -0.057 0.000 0.800 200 E CB -0.574 29.086 29.700 -0.066 0.000 0.746 200 E HN 0.111 nan 8.360 nan 0.000 0.452 201 A N -0.217 122.577 122.820 -0.043 0.000 2.178 201 A HA -0.023 4.296 4.320 -0.002 0.000 0.211 201 A C 2.127 179.743 177.584 0.052 0.000 1.157 201 A CA 0.755 52.804 52.037 0.020 0.000 0.780 201 A CB -0.405 18.631 19.000 0.060 0.000 0.828 201 A HN 0.605 nan 8.150 nan 0.000 0.476 202 C N -2.018 117.299 119.300 0.028 0.000 3.070 202 C HA 0.379 4.838 4.460 -0.002 0.000 0.280 202 C C 0.805 175.801 174.990 0.011 0.000 1.264 202 C CA -0.315 58.723 59.018 0.033 0.000 1.690 202 C CB -1.314 26.448 27.740 0.037 0.000 2.049 202 C HN 0.252 nan 8.230 nan 0.000 0.636 203 S N 2.664 118.366 115.700 0.004 0.000 2.506 203 S HA 0.198 4.667 4.470 -0.002 0.000 0.291 203 S C 1.438 176.042 174.600 0.007 0.000 1.230 203 S CA -0.115 58.086 58.200 0.001 0.000 1.107 203 S CB 0.172 63.371 63.200 -0.003 0.000 0.942 203 S HN 0.419 nan 8.310 nan 0.000 0.502 204 I N 2.717 123.287 120.570 -0.001 0.000 2.226 204 I HA -0.110 4.059 4.170 -0.002 0.000 0.245 204 I C 2.026 178.160 176.117 0.029 0.000 1.100 204 I CA 1.622 62.921 61.300 -0.002 0.000 1.374 204 I CB -2.255 35.730 38.000 -0.026 0.000 1.057 204 I HN 0.882 nan 8.210 nan 0.000 0.413 205 G N 2.427 111.245 108.800 0.030 0.000 2.596 205 G HA2 -0.369 3.590 3.960 -0.002 0.000 0.304 205 G HA3 -0.369 3.590 3.960 -0.002 0.000 0.304 205 G C 0.352 175.307 174.900 0.092 0.000 1.189 205 G CA 0.727 45.858 45.100 0.052 0.000 0.986 205 G HN 0.488 nan 8.290 nan 0.000 0.548 206 D N 0.621 121.115 120.400 0.156 0.000 2.462 206 D HA 0.451 5.090 4.640 -0.002 0.000 0.221 206 D C 1.615 178.153 176.300 0.396 0.000 1.173 206 D CA 1.052 55.213 54.000 0.269 0.000 0.831 206 D CB 0.001 41.037 40.800 0.392 0.000 1.001 206 D HN 2.154 nan 8.370 nan 0.000 0.499 207 G N 0.915 109.871 108.800 0.260 0.000 2.217 207 G HA2 -0.406 3.553 3.960 -0.002 0.000 0.246 207 G HA3 -0.406 3.553 3.960 -0.002 0.000 0.246 207 G C 1.070 176.139 174.900 0.281 0.000 0.990 207 G CA 0.415 45.691 45.100 0.294 0.000 0.627 207 G HN 0.439 nan 8.290 nan 0.000 0.522 208 K N 1.000 121.451 120.400 0.084 0.000 2.002 208 K HA -0.022 4.297 4.320 -0.002 0.000 0.209 208 K C 0.061 176.588 176.600 -0.123 0.000 1.048 208 K CA 1.650 57.747 56.287 -0.316 0.000 0.930 208 K CB -0.507 31.563 32.500 -0.718 0.000 0.714 208 K HN 0.383 nan 8.250 nan 0.000 0.438 209 P HA -0.229 nan 4.420 nan 0.000 0.217 209 P C 1.096 178.452 177.300 0.093 0.000 1.158 209 P CA 1.391 64.500 63.100 0.015 0.000 0.887 209 P CB -0.108 31.615 31.700 0.039 0.000 0.792 210 F N 0.713 120.647 119.950 -0.027 0.000 2.069 210 F HA -0.175 4.352 4.527 -0.001 0.000 0.298 210 F C 1.199 176.995 175.800 -0.006 0.000 1.113 210 F CA 0.660 58.644 58.000 -0.026 0.000 1.214 210 F CB -0.460 38.499 39.000 -0.069 0.000 0.978 210 F HN -0.226 nan 8.300 nan 0.000 0.474 214 L N -0.424 120.819 121.223 0.034 0.000 3.284 214 L HA 0.289 4.628 4.340 -0.002 0.000 0.294 214 L C 1.067 177.987 176.870 0.083 0.000 1.183 214 L CA -0.032 54.867 54.840 0.098 0.000 1.056 214 L CB 0.314 42.517 42.059 0.240 0.000 1.513 214 L HN 0.017 nan 8.230 nan 0.000 0.601 215 Q N 0.543 120.331 119.800 -0.021 0.000 2.291 215 Q HA -0.155 4.184 4.340 -0.002 0.000 0.206 215 Q C 1.027 177.092 176.000 0.109 0.000 0.976 215 Q CA 1.302 57.122 55.803 0.028 0.000 0.875 215 Q CB -0.094 28.611 28.738 -0.055 0.000 0.927 215 Q HN 0.449 nan 8.270 nan 0.000 0.450 216 D N 0.148 120.590 120.400 0.070 0.000 2.123 216 D HA -0.107 4.532 4.640 -0.002 0.000 0.200 216 D C 1.796 178.136 176.300 0.068 0.000 0.976 216 D CA 0.398 54.433 54.000 0.059 0.000 0.831 216 D CB -0.141 40.679 40.800 0.032 0.000 0.974 216 D HN 0.114 nan 8.370 nan 0.000 0.469 217 L N -0.298 120.979 121.223 0.089 0.000 2.141 217 L HA -0.005 4.334 4.340 -0.002 0.000 0.209 217 L C 0.778 177.712 176.870 0.106 0.000 1.094 217 L CA 1.077 55.966 54.840 0.082 0.000 0.763 217 L CB -0.677 41.439 42.059 0.095 0.000 0.908 217 L HN 0.023 nan 8.230 nan 0.000 0.437 221 V N 2.000 121.789 119.914 -0.208 0.000 2.244 221 V HA -0.225 3.894 4.120 -0.002 0.000 0.244 221 V C 3.033 178.829 176.094 -0.497 0.000 1.042 221 V CA 3.073 65.148 62.300 -0.375 0.000 1.006 221 V CB -1.599 30.007 31.823 -0.363 0.000 0.641 221 V HN 0.850 nan 8.190 nan 0.000 0.446 222 T N -0.192 114.091 114.554 -0.451 0.000 2.653 222 T HA -0.328 4.021 4.350 -0.002 0.000 0.268 222 T C 1.874 176.509 174.700 -0.108 0.000 1.035 222 T CA 2.622 64.536 62.100 -0.311 0.000 1.154 222 T CB -1.190 67.443 68.868 -0.392 0.000 0.862 222 T HN 0.666 nan 8.240 nan 0.000 0.441 223 T N -1.075 113.411 114.554 -0.114 0.000 2.904 223 T HA -0.050 4.299 4.350 -0.002 0.000 0.267 223 T C 2.114 176.829 174.700 0.025 0.000 1.059 223 T CA 1.141 63.227 62.100 -0.024 0.000 1.137 223 T CB -0.459 68.320 68.868 -0.148 0.000 0.879 223 T HN 0.285 nan 8.240 nan 0.000 0.467 224 Q N 1.080 120.845 119.800 -0.058 0.000 2.002 224 Q HA -0.094 4.245 4.340 -0.002 0.000 0.204 224 Q C 2.145 178.246 176.000 0.170 0.000 0.988 224 Q CA 2.050 57.858 55.803 0.010 0.000 0.843 224 Q CB -0.848 27.865 28.738 -0.042 0.000 0.908 224 Q HN 0.851 nan 8.270 nan 0.000 0.420 225 H N -1.626 117.474 119.070 0.050 0.000 2.353 225 H HA -0.178 4.377 4.556 -0.001 0.000 0.298 225 H C 2.003 177.371 175.328 0.066 0.000 1.103 225 H CA 1.115 57.185 56.048 0.037 0.000 1.293 225 H CB 0.020 29.780 29.762 -0.002 0.000 1.372 225 H HN 0.365 nan 8.280 nan 0.000 0.501 226 H N 0.485 119.652 119.070 0.161 0.000 2.428 226 H HA -0.043 4.512 4.556 -0.001 0.000 0.296 226 H C 0.365 175.690 175.328 -0.005 0.000 1.062 226 H CA 0.832 56.915 56.048 0.058 0.000 1.350 226 H CB 0.228 30.009 29.762 0.033 0.000 1.403 226 H HN 0.381 nan 8.280 nan 0.000 0.533 227 H N 0.000 119.171 119.070 0.169 0.000 2.539 227 H HA 0.000 4.555 4.556 -0.002 0.000 0.296 227 H CA 0.000 56.111 56.048 0.106 0.000 1.023 227 H CB 0.000 29.805 29.762 0.071 0.000 1.292 227 H HN 0.000 nan 8.280 nan 0.000 0.496