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 2ih1_1_A DATA FIRST_RESID 1 DATA SEQUENCE QVQLQQPGAE LVKPGASVKL ScKASGYTFT SDWIHWVKQR PGHGLEWIGE DATA SEQUENCE IIPSYGRANY NEKIQKKATL TADKSSSTAF MQLSSLTSED SAVYYcARER DATA SEQUENCE GDGYFAVWGA GTTVTVSSAK TTPPSVYPLA PGSAAQTNSM VTLGCLVKGY DATA SEQUENCE FPEPVTVTWN SGSLSSGVHT FPAVLQSDLY TLSSSVTVPS SSWPSETVTC DATA SEQUENCE NVAHPASSTK VDKKIVPRD 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 1 Q HA 0.000 nan 4.340 nan 0.000 0.214 1 Q C 0.000 175.996 176.000 -0.007 0.000 1.003 1 Q CA 0.000 55.795 55.803 -0.013 0.000 1.022 1 Q CB 0.000 28.723 28.738 -0.025 0.000 1.108 2 V N 3.091 123.004 119.914 -0.002 0.000 2.555 2 V HA -0.167 3.953 4.120 0.000 0.000 0.299 2 V C 1.674 177.766 176.094 -0.003 0.000 1.012 2 V CA 1.177 63.481 62.300 0.006 0.000 1.180 2 V CB -0.329 31.499 31.823 0.008 0.000 0.887 2 V HN 0.750 nan 8.190 nan 0.000 0.476 3 Q N 3.446 123.249 119.800 0.005 0.000 2.123 3 Q HA -0.002 4.338 4.340 0.000 0.000 0.199 3 Q C -0.215 175.771 176.000 -0.024 0.000 0.966 3 Q CA 0.914 56.711 55.803 -0.010 0.000 0.845 3 Q CB 0.136 28.880 28.738 0.010 0.000 0.907 3 Q HN 0.533 nan 8.270 nan 0.000 0.439 4 L N 0.822 122.037 121.223 -0.012 0.000 2.372 4 L HA 0.308 4.648 4.340 0.000 0.000 0.274 4 L C -0.985 175.880 176.870 -0.010 0.000 0.988 4 L CA 0.039 54.859 54.840 -0.034 0.000 0.833 4 L CB 1.958 43.983 42.059 -0.058 0.000 1.236 4 L HN -0.034 nan 8.230 nan 0.000 0.410 5 Q N 3.463 123.254 119.800 -0.015 0.000 2.325 5 Q HA 0.586 4.926 4.340 0.000 0.000 0.262 5 Q C -1.041 174.971 176.000 0.020 0.000 0.968 5 Q CA -0.504 55.302 55.803 0.006 0.000 0.877 5 Q CB 2.224 30.963 28.738 0.002 0.000 1.253 5 Q HN 0.525 nan 8.270 nan 0.000 0.448 6 Q N 2.312 122.136 119.800 0.039 0.000 2.394 6 Q HA 0.493 4.833 4.340 0.000 0.000 0.273 6 Q C -2.457 173.575 176.000 0.052 0.000 1.089 6 Q CA -2.269 53.575 55.803 0.067 0.000 0.812 6 Q CB 1.788 30.579 28.738 0.089 0.000 1.353 6 Q HN 0.361 nan 8.270 nan 0.000 0.438 7 P HA 0.008 nan 4.420 nan 0.000 0.271 7 P C 0.646 177.951 177.300 0.008 0.000 1.220 7 P CA 0.122 63.240 63.100 0.030 0.000 0.768 7 P CB 0.677 32.400 31.700 0.038 0.000 0.848 8 G N 2.287 111.074 108.800 -0.022 0.000 2.475 8 G HA2 0.054 4.014 3.960 0.000 0.000 0.220 8 G HA3 0.054 4.014 3.960 0.000 0.000 0.220 8 G C 0.447 175.305 174.900 -0.069 0.000 1.125 8 G CA 1.075 46.145 45.100 -0.051 0.000 0.755 8 G HN 0.819 nan 8.290 nan 0.000 0.565 9 A N -1.923 120.857 122.820 -0.066 0.000 2.564 9 A HA 0.716 5.036 4.320 0.000 0.000 0.291 9 A C -1.686 175.871 177.584 -0.044 0.000 1.102 9 A CA -0.637 51.357 52.037 -0.072 0.000 0.660 9 A CB 1.361 20.277 19.000 -0.139 0.000 1.283 9 A HN 0.001 nan 8.150 nan 0.000 0.430 10 E N -0.120 120.060 120.200 -0.033 0.000 2.343 10 E HA 0.402 4.752 4.350 0.000 0.000 0.286 10 E C -2.058 174.539 176.600 -0.004 0.000 0.915 10 E CA -0.490 55.902 56.400 -0.014 0.000 0.784 10 E CB 2.009 31.706 29.700 -0.005 0.000 1.251 10 E HN 0.608 nan 8.360 nan 0.000 0.407 11 L N 2.728 123.958 121.223 0.012 0.000 2.309 11 L HA 0.610 4.950 4.340 0.000 0.000 0.282 11 L C -1.201 175.700 176.870 0.050 0.000 1.036 11 L CA -0.604 54.264 54.840 0.046 0.000 0.806 11 L CB 1.614 43.727 42.059 0.090 0.000 1.220 11 L HN 0.313 nan 8.230 nan 0.000 0.429 12 V N 4.365 124.317 119.914 0.062 0.000 2.841 12 V HA 0.470 4.590 4.120 0.000 0.000 0.310 12 V C -0.458 175.672 176.094 0.061 0.000 1.090 12 V CA -1.041 61.286 62.300 0.045 0.000 0.930 12 V CB 2.141 33.977 31.823 0.022 0.000 1.014 12 V HN 0.673 nan 8.190 nan 0.000 0.425 13 K N 4.723 125.150 120.400 0.045 0.000 2.174 13 K HA 0.410 4.730 4.320 0.000 0.000 0.275 13 K C -2.507 174.111 176.600 0.031 0.000 1.015 13 K CA -1.634 54.679 56.287 0.044 0.000 0.933 13 K CB 1.062 33.581 32.500 0.031 0.000 1.025 13 K HN 0.413 nan 8.250 nan 0.000 0.463 14 P HA -0.142 nan 4.420 nan 0.000 0.261 14 P C 0.579 177.887 177.300 0.012 0.000 1.183 14 P CA 0.969 64.084 63.100 0.024 0.000 0.761 14 P CB 0.554 32.270 31.700 0.026 0.000 0.785 15 G N 1.739 110.542 108.800 0.006 0.000 2.241 15 G HA2 -0.202 3.758 3.960 0.000 0.000 0.244 15 G HA3 -0.202 3.758 3.960 0.000 0.000 0.244 15 G C 0.471 175.364 174.900 -0.011 0.000 0.998 15 G CA 0.242 45.340 45.100 -0.003 0.000 0.621 15 G HN 0.872 nan 8.290 nan 0.000 0.519 16 A N -0.157 122.658 122.820 -0.008 0.000 2.260 16 A HA 0.891 5.211 4.320 0.000 0.000 0.278 16 A C 0.836 178.402 177.584 -0.030 0.000 1.269 16 A CA 1.089 53.116 52.037 -0.017 0.000 0.824 16 A CB 0.608 19.602 19.000 -0.009 0.000 1.238 16 A HN 2.130 nan 8.150 nan 0.000 0.507 17 S N -1.948 113.727 115.700 -0.041 0.000 2.536 17 S HA 0.589 5.059 4.470 0.000 0.000 0.271 17 S C -1.117 173.441 174.600 -0.070 0.000 1.134 17 S CA -0.300 57.862 58.200 -0.063 0.000 0.897 17 S CB 1.101 64.258 63.200 -0.071 0.000 1.094 17 S HN 1.844 nan 8.310 nan 0.000 0.473 18 V N 2.084 121.943 119.914 -0.091 0.000 3.001 18 V HA 0.761 4.881 4.120 0.000 0.000 0.314 18 V C -1.198 174.817 176.094 -0.133 0.000 1.099 18 V CA -0.865 61.378 62.300 -0.095 0.000 0.989 18 V CB 2.104 33.880 31.823 -0.077 0.000 1.040 18 V HN 1.089 nan 8.190 nan 0.000 0.434 19 K N 5.081 125.409 120.400 -0.121 0.000 2.394 19 K HA 0.586 4.906 4.320 0.000 0.000 0.260 19 K C -1.251 175.297 176.600 -0.086 0.000 0.967 19 K CA -0.606 55.599 56.287 -0.137 0.000 0.855 19 K CB 1.225 33.633 32.500 -0.154 0.000 1.101 19 K HN 0.690 nan 8.250 nan 0.000 0.433 20 L N 2.532 123.682 121.223 -0.122 0.000 2.379 20 L HA 0.423 4.763 4.340 0.000 0.000 0.269 20 L C 0.351 177.326 176.870 0.174 0.000 1.084 20 L CA -0.676 54.153 54.840 -0.018 0.000 0.802 20 L CB 1.549 43.544 42.059 -0.107 0.000 1.175 20 L HN 0.718 nan 8.230 nan 0.000 0.448 21 S N -0.015 115.863 115.700 0.296 0.000 2.599 21 S HA 0.621 5.091 4.470 0.000 0.000 0.294 21 S C -0.871 173.909 174.600 0.300 0.000 1.094 21 S CA -0.811 57.611 58.200 0.370 0.000 0.931 21 S CB 2.029 65.455 63.200 0.377 0.000 1.093 21 S HN 0.729 nan 8.310 nan 0.000 0.488 22 c N 3.529 122.203 118.600 0.124 0.000 3.027 22 c HA 0.502 5.072 4.570 0.000 0.000 0.350 22 c C -1.118 172.910 174.090 -0.104 0.000 1.042 22 c CA -0.670 55.662 56.329 0.006 0.000 1.350 22 c CB -0.185 42.262 42.510 -0.104 0.000 1.809 22 c HN 0.962 nan 8.230 nan 0.000 0.513 23 K N 4.373 124.731 120.400 -0.069 0.000 2.285 23 K HA 0.656 4.976 4.320 0.000 0.000 0.286 23 K C 0.005 176.557 176.600 -0.081 0.000 1.072 23 K CA 0.000 56.237 56.287 -0.083 0.000 0.913 23 K CB 1.425 33.901 32.500 -0.039 0.000 1.067 23 K HN 0.674 nan 8.250 nan 0.000 0.479 24 A N 2.516 125.277 122.820 -0.099 0.000 2.293 24 A HA 0.589 4.909 4.320 0.000 0.000 0.302 24 A C -0.129 177.406 177.584 -0.082 0.000 1.119 24 A CA -0.486 51.496 52.037 -0.091 0.000 0.823 24 A CB 0.667 19.604 19.000 -0.104 0.000 1.097 24 A HN 0.909 nan 8.150 nan 0.000 0.491 25 S N -0.267 115.386 115.700 -0.079 0.000 2.671 25 S HA 0.928 5.399 4.470 0.000 0.000 0.277 25 S C 0.139 174.675 174.600 -0.106 0.000 1.165 25 S CA -0.017 58.130 58.200 -0.089 0.000 0.822 25 S CB 0.916 64.072 63.200 -0.074 0.000 1.150 25 S HN 2.756 nan 8.310 nan 0.000 0.479 26 G N -0.109 108.600 108.800 -0.151 0.000 2.660 26 G HA2 -0.098 3.862 3.960 0.000 0.000 0.215 26 G HA3 -0.098 3.862 3.960 0.000 0.000 0.215 26 G C -0.942 173.805 174.900 -0.255 0.000 1.345 26 G CA -0.612 44.360 45.100 -0.213 0.000 0.877 26 G HN 1.019 nan 8.290 nan 0.000 0.549 27 Y N 1.365 121.556 120.300 -0.181 0.000 2.610 27 Y HA 0.388 4.939 4.550 0.000 0.000 0.332 27 Y C 1.498 177.035 175.900 -0.604 0.000 1.201 27 Y CA 1.036 58.892 58.100 -0.406 0.000 1.465 27 Y CB 0.786 39.004 38.460 -0.404 0.000 1.283 27 Y HN 0.708 nan 8.280 nan 0.000 0.563 28 T N 1.563 115.792 114.554 -0.542 0.000 2.841 28 T HA 0.686 5.036 4.350 0.000 0.000 0.285 28 T C -0.907 173.447 174.700 -0.577 0.000 0.991 28 T CA -0.876 60.952 62.100 -0.454 0.000 0.966 28 T CB 0.790 69.532 68.868 -0.210 0.000 0.962 28 T HN 0.246 nan 8.240 nan 0.000 0.438 29 F N 0.355 120.326 119.950 0.035 0.000 2.618 29 F HA 0.614 5.141 4.527 0.000 0.000 0.332 29 F C 1.908 177.705 175.800 -0.005 0.000 1.061 29 F CA -1.525 56.486 58.000 0.018 0.000 0.974 29 F CB 1.478 40.487 39.000 0.015 0.000 1.310 29 F HN 0.587 nan 8.300 nan 0.000 0.491 30 T N -0.886 113.792 114.554 0.207 0.000 3.035 30 T HA -0.085 4.265 4.350 0.000 0.000 0.268 30 T C 1.392 176.127 174.700 0.059 0.000 1.109 30 T CA 1.603 63.755 62.100 0.087 0.000 1.119 30 T CB -0.395 68.516 68.868 0.073 0.000 0.900 30 T HN 0.526 nan 8.240 nan 0.000 0.503 31 S N 0.427 116.204 115.700 0.129 0.000 2.634 31 S HA 0.204 4.674 4.470 0.000 0.000 0.221 31 S C -0.146 174.576 174.600 0.203 0.000 0.952 31 S CA -0.679 57.607 58.200 0.144 0.000 0.930 31 S CB -0.038 63.235 63.200 0.123 0.000 0.780 31 S HN 0.321 nan 8.310 nan 0.000 0.498 32 D N 1.569 122.043 120.400 0.122 0.000 2.304 32 D HA 0.372 5.012 4.640 0.000 0.000 0.250 32 D C -0.967 175.337 176.300 0.008 0.000 1.107 32 D CA 0.009 54.091 54.000 0.137 0.000 0.885 32 D CB 0.603 41.452 40.800 0.081 0.000 1.192 32 D HN 0.383 nan 8.370 nan 0.000 0.436 33 W N 1.689 123.010 121.300 0.036 0.000 2.736 33 W HA 0.424 5.084 4.660 0.000 0.000 0.335 33 W C -0.360 176.136 176.519 -0.038 0.000 1.059 33 W CA -0.720 56.619 57.345 -0.010 0.000 1.226 33 W CB 1.172 30.638 29.460 0.010 0.000 1.416 33 W HN 0.063 nan 8.180 nan 0.000 0.505 34 I N 4.051 124.646 120.570 0.042 0.000 2.354 34 I HA 0.242 4.412 4.170 0.000 0.000 0.292 34 I C 0.231 176.234 176.117 -0.189 0.000 0.989 34 I CA -0.895 60.352 61.300 -0.089 0.000 1.188 34 I CB 0.632 38.548 38.000 -0.140 0.000 1.342 34 I HN 0.437 nan 8.210 nan 0.000 0.457 35 H N 4.298 123.190 119.070 -0.297 0.000 2.567 35 H HA 0.373 4.929 4.556 0.000 0.000 0.345 35 H C -1.340 173.648 175.328 -0.567 0.000 1.169 35 H CA -0.377 55.517 56.048 -0.257 0.000 1.227 35 H CB 2.107 31.662 29.762 -0.344 0.000 1.607 35 H HN 0.478 nan 8.280 nan 0.000 0.534 36 W N 0.888 122.131 121.300 -0.095 0.000 2.739 36 W HA 0.460 5.120 4.660 0.000 0.000 0.331 36 W C -0.989 175.522 176.519 -0.013 0.000 1.049 36 W CA -0.499 56.818 57.345 -0.048 0.000 1.234 36 W CB 1.634 31.061 29.460 -0.054 0.000 1.404 36 W HN 0.140 nan 8.180 nan 0.000 0.477 37 V N 3.104 123.234 119.914 0.360 0.000 2.588 37 V HA 0.428 4.548 4.120 0.000 0.000 0.304 37 V C -0.435 175.914 176.094 0.426 0.000 1.042 37 V CA -1.554 60.986 62.300 0.400 0.000 0.877 37 V CB 1.763 33.897 31.823 0.520 0.000 0.996 37 V HN 0.425 nan 8.190 nan 0.000 0.425 38 K N 3.899 124.477 120.400 0.298 0.000 2.235 38 K HA 0.615 4.935 4.320 0.000 0.000 0.266 38 K C -0.750 175.884 176.600 0.057 0.000 0.980 38 K CA -0.504 55.816 56.287 0.055 0.000 0.849 38 K CB 1.417 33.961 32.500 0.073 0.000 1.098 38 K HN 0.791 nan 8.250 nan 0.000 0.445 39 Q N 4.958 124.727 119.800 -0.051 0.000 2.303 39 Q HA 0.265 4.605 4.340 0.000 0.000 0.267 39 Q C -1.160 174.799 176.000 -0.068 0.000 1.011 39 Q CA -0.790 55.036 55.803 0.038 0.000 0.740 39 Q CB 1.230 30.078 28.738 0.183 0.000 1.250 39 Q HN 0.569 nan 8.270 nan 0.000 0.458 40 R N 3.667 124.141 120.500 -0.042 0.000 2.500 40 R HA 0.403 4.743 4.340 0.000 0.000 0.275 40 R C -2.216 174.015 176.300 -0.114 0.000 1.051 40 R CA -1.777 54.254 56.100 -0.117 0.000 1.088 40 R CB 0.545 30.748 30.300 -0.162 0.000 1.063 40 R HN 0.552 nan 8.270 nan 0.000 0.511 41 P HA -0.123 nan 4.420 nan 0.000 0.264 41 P C 0.562 177.800 177.300 -0.104 0.000 1.183 41 P CA 0.832 63.879 63.100 -0.089 0.000 0.763 41 P CB 0.454 32.109 31.700 -0.075 0.000 0.807 42 G N 1.395 110.202 108.800 0.012 0.000 2.189 42 G HA2 -0.237 3.724 3.960 0.000 0.000 0.267 42 G HA3 -0.237 3.724 3.960 0.000 0.000 0.267 42 G C 0.216 175.293 174.900 0.297 0.000 0.975 42 G CA 0.323 45.488 45.100 0.109 0.000 0.644 42 G HN 0.777 nan 8.290 nan 0.000 0.537 43 H N -0.478 118.608 119.070 0.027 0.000 2.810 43 H HA 0.570 5.127 4.556 0.000 0.000 0.316 43 H C 1.155 176.507 175.328 0.040 0.000 1.426 43 H CA -0.944 55.124 56.048 0.033 0.000 1.413 43 H CB 1.325 31.109 29.762 0.036 0.000 1.874 43 H HN 0.291 nan 8.280 nan 0.000 0.737 44 G N -0.049 108.853 108.800 0.170 0.000 2.510 44 G HA2 0.381 4.341 3.960 0.000 0.000 0.280 44 G HA3 0.381 4.341 3.960 0.000 0.000 0.280 44 G C -0.601 174.387 174.900 0.147 0.000 1.386 44 G CA -0.727 44.444 45.100 0.118 0.000 1.047 44 G HN 0.336 nan 8.290 nan 0.000 0.527 45 L N 0.263 121.576 121.223 0.150 0.000 2.276 45 L HA 0.400 4.740 4.340 0.000 0.000 0.286 45 L C 0.179 177.200 176.870 0.252 0.000 1.061 45 L CA -0.203 54.767 54.840 0.217 0.000 0.807 45 L CB 1.313 43.515 42.059 0.239 0.000 1.177 45 L HN 0.539 nan 8.230 nan 0.000 0.429 46 E N 3.305 123.671 120.200 0.277 0.000 2.185 46 E HA 0.117 4.467 4.350 0.000 0.000 0.261 46 E C -1.333 175.488 176.600 0.369 0.000 0.879 46 E CA -0.835 55.739 56.400 0.290 0.000 0.756 46 E CB 1.146 30.978 29.700 0.220 0.000 1.152 46 E HN 0.493 nan 8.360 nan 0.000 0.416 47 W N 6.335 127.778 121.300 0.239 0.000 2.251 47 W HA 0.136 4.796 4.660 0.000 0.000 0.327 47 W C -0.040 176.634 176.519 0.259 0.000 1.361 47 W CA 0.175 57.679 57.345 0.265 0.000 1.234 47 W CB 0.481 30.095 29.460 0.256 0.000 1.212 47 W HN 0.655 nan 8.180 nan 0.000 0.557 48 I N 4.156 124.476 120.570 -0.417 0.000 3.194 48 I HA 0.428 4.598 4.170 0.000 0.000 0.271 48 I C 1.354 176.977 176.117 -0.824 0.000 1.150 48 I CA 0.584 61.675 61.300 -0.347 0.000 1.440 48 I CB -0.316 37.660 38.000 -0.040 0.000 1.276 48 I HN 0.541 nan 8.210 nan 0.000 0.457 49 G N 0.844 108.865 108.800 -1.299 0.000 2.349 49 G HA2 0.429 4.389 3.960 0.000 0.000 0.294 49 G HA3 0.429 4.389 3.960 0.000 0.000 0.294 49 G C -1.920 172.693 174.900 -0.478 0.000 1.380 49 G CA -0.522 43.891 45.100 -1.144 0.000 0.811 49 G HN 0.193 nan 8.290 nan 0.000 0.519 50 E N -1.374 118.743 120.200 -0.139 0.000 2.446 50 E HA 0.809 5.159 4.350 0.000 0.000 0.276 50 E C -1.607 175.029 176.600 0.060 0.000 0.969 50 E CA -1.072 55.327 56.400 -0.001 0.000 0.800 50 E CB 2.933 32.650 29.700 0.029 0.000 1.341 50 E HN 0.816 nan 8.360 nan 0.000 0.460 51 I N 1.162 121.798 120.570 0.110 0.000 2.775 51 I HA 0.417 4.587 4.170 0.000 0.000 0.295 51 I C -1.738 174.258 176.117 -0.202 0.000 1.287 51 I CA -1.107 60.199 61.300 0.010 0.000 1.029 51 I CB 2.123 40.128 38.000 0.008 0.000 1.282 51 I HN 0.780 nan 8.210 nan 0.000 0.426 52 I N 8.828 129.062 120.570 -0.559 0.000 2.337 52 I HA 0.427 4.597 4.170 0.000 0.000 0.285 52 I C -2.030 173.853 176.117 -0.389 0.000 1.041 52 I CA -2.274 58.492 61.300 -0.889 0.000 1.199 52 I CB 1.738 38.744 38.000 -1.656 0.000 1.370 52 I HN 0.437 nan 8.210 nan 0.000 0.470 53 P HA -0.200 nan 4.420 nan 0.000 0.215 53 P C 1.708 178.939 177.300 -0.116 0.000 1.157 53 P CA 1.690 64.703 63.100 -0.145 0.000 0.874 53 P CB 0.141 31.768 31.700 -0.123 0.000 0.790 54 S N -2.552 113.076 115.700 -0.119 0.000 2.440 54 S HA -0.224 4.246 4.470 0.000 0.000 0.238 54 S C 1.852 176.446 174.600 -0.009 0.000 1.010 54 S CA 1.185 59.350 58.200 -0.058 0.000 0.972 54 S CB -1.246 61.931 63.200 -0.040 0.000 0.774 54 S HN 0.230 nan 8.310 nan 0.000 0.501 55 Y N 0.628 120.828 120.300 -0.166 0.000 2.452 55 Y HA 0.432 4.982 4.550 0.000 0.000 0.262 55 Y C 1.603 177.439 175.900 -0.106 0.000 1.089 55 Y CA 0.342 58.368 58.100 -0.124 0.000 1.262 55 Y CB 0.638 39.015 38.460 -0.137 0.000 1.236 55 Y HN 0.349 nan 8.280 nan 0.000 0.512 56 G N 1.653 110.434 108.800 -0.033 0.000 2.157 56 G HA2 -0.345 3.615 3.960 0.000 0.000 0.248 56 G HA3 -0.345 3.615 3.960 0.000 0.000 0.248 56 G C 0.354 175.278 174.900 0.040 0.000 0.979 56 G CA 0.252 45.326 45.100 -0.044 0.000 0.650 56 G HN 0.463 nan 8.290 nan 0.000 0.529 57 R N 0.459 121.047 120.500 0.146 0.000 2.410 57 R HA 0.719 5.059 4.340 0.000 0.000 0.288 57 R C 0.172 176.507 176.300 0.059 0.000 1.051 57 R CA 0.374 56.568 56.100 0.157 0.000 1.021 57 R CB 0.803 31.247 30.300 0.239 0.000 1.032 57 R HN 0.809 nan 8.270 nan 0.000 0.481 58 A N 3.759 126.619 122.820 0.067 0.000 2.454 58 A HA 0.572 4.893 4.320 0.000 0.000 0.302 58 A C -1.465 176.039 177.584 -0.134 0.000 1.079 58 A CA -1.029 50.982 52.037 -0.044 0.000 0.731 58 A CB 1.652 20.562 19.000 -0.149 0.000 1.299 58 A HN 0.830 nan 8.150 nan 0.000 0.413 59 N N -0.388 118.159 118.700 -0.255 0.000 2.312 59 N HA 0.682 5.422 4.740 0.000 0.000 0.296 59 N C -1.797 173.417 175.510 -0.493 0.000 1.193 59 N CA -0.071 52.880 53.050 -0.165 0.000 0.773 59 N CB 1.577 40.157 38.487 0.155 0.000 1.435 59 N HN 0.584 nan 8.380 nan 0.000 0.484 60 Y N -0.715 119.683 120.300 0.163 0.000 2.545 60 Y HA 0.300 4.850 4.550 0.000 0.000 0.348 60 Y C 0.495 176.503 175.900 0.180 0.000 1.002 60 Y CA -1.110 57.008 58.100 0.030 0.000 1.039 60 Y CB 1.086 39.544 38.460 -0.003 0.000 1.271 60 Y HN 0.391 nan 8.280 nan 0.000 0.467 61 N N 2.136 120.981 118.700 0.242 0.000 2.434 61 N HA -0.044 4.696 4.740 0.000 0.000 0.268 61 N C 0.465 176.143 175.510 0.281 0.000 1.256 61 N CA 0.596 53.890 53.050 0.407 0.000 0.914 61 N CB 0.583 39.260 38.487 0.317 0.000 1.088 61 N HN 0.840 nan 8.380 nan 0.000 0.478 62 E N 2.655 123.013 120.200 0.263 0.000 2.152 62 E HA -0.144 4.206 4.350 0.000 0.000 0.192 62 E C 1.111 177.794 176.600 0.139 0.000 0.983 62 E CA 0.531 57.037 56.400 0.177 0.000 0.818 62 E CB 0.182 29.972 29.700 0.151 0.000 0.758 62 E HN 0.487 nan 8.360 nan 0.000 0.467 63 K N 1.463 121.955 120.400 0.152 0.000 2.281 63 K HA -0.088 4.232 4.320 0.000 0.000 0.203 63 K C 1.141 177.806 176.600 0.108 0.000 1.046 63 K CA 0.595 56.955 56.287 0.122 0.000 0.938 63 K CB -0.207 32.372 32.500 0.131 0.000 0.737 63 K HN 0.274 nan 8.250 nan 0.000 0.458 64 I N -0.411 120.229 120.570 0.117 0.000 2.797 64 I HA 0.219 4.389 4.170 0.000 0.000 0.307 64 I C -0.230 175.928 176.117 0.068 0.000 1.033 64 I CA -1.196 60.161 61.300 0.094 0.000 1.071 64 I CB 1.515 39.580 38.000 0.108 0.000 1.255 64 I HN -0.190 nan 8.210 nan 0.000 0.445 65 Q N 2.638 122.467 119.800 0.049 0.000 2.330 65 Q HA 0.038 4.378 4.340 0.000 0.000 0.279 65 Q C -0.670 175.330 176.000 -0.001 0.000 1.024 65 Q CA -0.152 55.664 55.803 0.021 0.000 0.900 65 Q CB 0.436 29.185 28.738 0.018 0.000 1.221 65 Q HN 0.655 nan 8.270 nan 0.000 0.396 66 K N 2.785 123.161 120.400 -0.040 0.000 2.228 66 K HA 0.027 4.348 4.320 0.000 0.000 0.284 66 K C 0.334 176.858 176.600 -0.126 0.000 1.088 66 K CA -0.037 56.183 56.287 -0.111 0.000 0.941 66 K CB 0.352 32.741 32.500 -0.186 0.000 1.158 66 K HN 0.327 nan 8.250 nan 0.000 0.438 67 K N 1.748 122.087 120.400 -0.101 0.000 2.352 67 K HA 0.159 4.479 4.320 0.000 0.000 0.194 67 K C 0.261 176.768 176.600 -0.155 0.000 1.038 67 K CA 0.222 56.447 56.287 -0.102 0.000 1.023 67 K CB 0.700 33.166 32.500 -0.056 0.000 0.840 67 K HN 0.579 nan 8.250 nan 0.000 0.519 68 A N 0.787 123.496 122.820 -0.186 0.000 2.281 68 A HA 0.652 4.972 4.320 0.000 0.000 0.329 68 A C -0.545 176.890 177.584 -0.248 0.000 1.122 68 A CA -0.200 51.715 52.037 -0.202 0.000 0.850 68 A CB 0.976 19.893 19.000 -0.138 0.000 1.207 68 A HN 0.044 nan 8.150 nan 0.000 0.495 69 T N 1.435 115.908 114.554 -0.136 0.000 3.293 69 T HA 0.442 4.792 4.350 0.000 0.000 0.320 69 T C -0.897 173.820 174.700 0.029 0.000 0.995 69 T CA -0.222 61.850 62.100 -0.045 0.000 1.041 69 T CB 0.442 69.255 68.868 -0.091 0.000 1.058 69 T HN 0.489 nan 8.240 nan 0.000 0.453 70 L N 3.604 124.938 121.223 0.185 0.000 2.309 70 L HA 0.835 5.175 4.340 0.000 0.000 0.282 70 L C 0.692 177.615 176.870 0.090 0.000 1.036 70 L CA -0.745 54.136 54.840 0.068 0.000 0.806 70 L CB 1.661 43.744 42.059 0.041 0.000 1.220 70 L HN 0.790 nan 8.230 nan 0.000 0.429 71 T N -0.298 114.318 114.554 0.103 0.000 2.864 71 T HA 0.887 5.237 4.350 0.000 0.000 0.299 71 T C -0.874 173.914 174.700 0.146 0.000 1.166 71 T CA -0.723 61.451 62.100 0.123 0.000 1.007 71 T CB 2.369 71.321 68.868 0.140 0.000 1.219 71 T HN 0.767 nan 8.240 nan 0.000 0.506 72 A N 0.610 123.492 122.820 0.104 0.000 2.556 72 A HA 0.767 5.087 4.320 0.000 0.000 0.294 72 A C -1.609 176.010 177.584 0.059 0.000 1.091 72 A CA -0.682 51.372 52.037 0.029 0.000 0.704 72 A CB 1.932 20.913 19.000 -0.032 0.000 1.300 72 A HN 0.886 nan 8.150 nan 0.000 0.406 73 D N 0.821 121.224 120.400 0.005 0.000 2.440 73 D HA 0.308 4.948 4.640 0.000 0.000 0.252 73 D C 0.455 176.745 176.300 -0.017 0.000 1.180 73 D CA -0.312 53.717 54.000 0.049 0.000 0.894 73 D CB 1.273 42.173 40.800 0.168 0.000 1.111 73 D HN 0.498 nan 8.370 nan 0.000 0.544 74 K N 0.585 120.972 120.400 -0.021 0.000 2.063 74 K HA -0.154 4.166 4.320 0.000 0.000 0.208 74 K C 2.069 178.651 176.600 -0.029 0.000 1.048 74 K CA 1.742 58.007 56.287 -0.036 0.000 0.928 74 K CB 0.146 32.624 32.500 -0.035 0.000 0.713 74 K HN 0.399 nan 8.250 nan 0.000 0.442 75 S N 0.396 116.089 115.700 -0.012 0.000 2.382 75 S HA -0.138 4.332 4.470 0.000 0.000 0.228 75 S C 1.886 176.480 174.600 -0.009 0.000 1.027 75 S CA 1.480 59.675 58.200 -0.009 0.000 0.991 75 S CB -0.309 62.892 63.200 0.002 0.000 0.823 75 S HN 0.283 nan 8.310 nan 0.000 0.469 76 S N -0.033 115.667 115.700 -0.001 0.000 2.557 76 S HA 0.363 4.833 4.470 0.000 0.000 0.223 76 S C 0.524 175.099 174.600 -0.042 0.000 0.969 76 S CA 0.130 58.328 58.200 -0.003 0.000 0.927 76 S CB -0.347 62.878 63.200 0.042 0.000 0.806 76 S HN 0.390 nan 8.310 nan 0.000 0.489 77 S N 1.393 117.056 115.700 -0.062 0.000 3.559 77 S HA -0.126 4.344 4.470 0.000 0.000 0.369 77 S C -0.090 174.424 174.600 -0.143 0.000 0.987 77 S CA 1.014 59.157 58.200 -0.094 0.000 1.187 77 S CB -2.012 61.137 63.200 -0.084 0.000 0.914 77 S HN 0.807 nan 8.310 nan 0.000 0.480 78 T N 1.396 115.821 114.554 -0.215 0.000 2.824 78 T HA 0.700 5.050 4.350 0.000 0.000 0.282 78 T C -0.011 174.300 174.700 -0.648 0.000 0.993 78 T CA -0.044 61.800 62.100 -0.425 0.000 0.967 78 T CB 1.902 70.462 68.868 -0.513 0.000 0.960 78 T HN 0.504 nan 8.240 nan 0.000 0.441 79 A N 3.219 125.741 122.820 -0.495 0.000 2.292 79 A HA 0.855 5.175 4.320 0.000 0.000 0.319 79 A C -0.902 176.528 177.584 -0.257 0.000 1.206 79 A CA -0.632 51.245 52.037 -0.266 0.000 0.835 79 A CB 0.246 19.253 19.000 0.012 0.000 1.164 79 A HN 0.758 nan 8.150 nan 0.000 0.505 80 F N 0.932 120.985 119.950 0.171 0.000 2.538 80 F HA 0.680 5.207 4.527 0.000 0.000 0.325 80 F C 0.179 175.835 175.800 -0.240 0.000 1.066 80 F CA -0.668 57.344 58.000 0.020 0.000 0.946 80 F CB 2.341 41.320 39.000 -0.035 0.000 1.199 80 F HN 0.525 nan 8.300 nan 0.000 0.473 81 M N 2.970 122.354 119.600 -0.361 0.000 2.151 81 M HA 0.376 4.856 4.480 0.000 0.000 0.290 81 M C -1.511 174.537 176.300 -0.419 0.000 0.965 81 M CA -0.734 54.150 55.300 -0.692 0.000 0.930 81 M CB 1.548 33.199 32.600 -1.582 0.000 1.560 81 M HN 0.658 nan 8.290 nan 0.000 0.438 82 Q N 4.857 124.488 119.800 -0.282 0.000 2.331 82 Q HA 0.573 4.913 4.340 0.000 0.000 0.257 82 Q C -2.002 173.856 176.000 -0.237 0.000 0.957 82 Q CA -0.115 55.555 55.803 -0.221 0.000 0.923 82 Q CB 1.000 29.646 28.738 -0.153 0.000 1.212 82 Q HN 0.831 nan 8.270 nan 0.000 0.443 83 L N 2.653 123.730 121.223 -0.243 0.000 2.309 83 L HA 0.620 4.960 4.340 0.000 0.000 0.282 83 L C -0.202 176.578 176.870 -0.150 0.000 1.036 83 L CA -0.673 54.034 54.840 -0.222 0.000 0.806 83 L CB 1.923 43.815 42.059 -0.280 0.000 1.220 83 L HN 0.599 nan 8.230 nan 0.000 0.429 84 S N -0.019 115.609 115.700 -0.120 0.000 2.638 84 S HA 0.346 4.816 4.470 0.000 0.000 0.302 84 S C -0.166 174.397 174.600 -0.062 0.000 1.096 84 S CA -0.672 57.476 58.200 -0.088 0.000 0.953 84 S CB 1.828 64.976 63.200 -0.087 0.000 1.107 84 S HN 0.653 nan 8.310 nan 0.000 0.503 85 S N 1.082 116.754 115.700 -0.047 0.000 3.229 85 S HA -0.153 4.317 4.470 0.000 0.000 0.319 85 S C 0.079 174.667 174.600 -0.020 0.000 0.897 85 S CA 0.258 58.440 58.200 -0.030 0.000 1.333 85 S CB -1.657 61.526 63.200 -0.028 0.000 0.914 85 S HN 0.469 nan 8.310 nan 0.000 0.498 86 L N 1.221 122.436 121.223 -0.015 0.000 2.468 86 L HA 0.654 4.994 4.340 0.000 0.000 0.254 86 L C 1.101 177.982 176.870 0.018 0.000 1.171 86 L CA -0.418 54.424 54.840 0.003 0.000 0.809 86 L CB 0.764 42.826 42.059 0.005 0.000 1.155 86 L HN 0.610 nan 8.230 nan 0.000 0.473 87 T N -4.295 110.279 114.554 0.032 0.000 2.778 87 T HA 0.179 4.529 4.350 0.000 0.000 0.293 87 T C 0.686 175.417 174.700 0.051 0.000 1.144 87 T CA -0.080 62.042 62.100 0.037 0.000 1.010 87 T CB 1.302 70.190 68.868 0.032 0.000 1.325 87 T HN 0.579 nan 8.240 nan 0.000 0.515 88 S N -0.293 115.438 115.700 0.051 0.000 2.469 88 S HA -0.107 4.363 4.470 0.000 0.000 0.238 88 S C 1.336 175.968 174.600 0.053 0.000 0.998 88 S CA 0.787 59.022 58.200 0.058 0.000 0.957 88 S CB -0.688 62.544 63.200 0.055 0.000 0.764 88 S HN 0.687 nan 8.310 nan 0.000 0.514 89 E N 1.555 121.786 120.200 0.052 0.000 2.268 89 E HA -0.075 4.275 4.350 0.000 0.000 0.195 89 E C 0.603 177.244 176.600 0.068 0.000 0.995 89 E CA 0.876 57.308 56.400 0.053 0.000 0.836 89 E CB -0.247 29.486 29.700 0.054 0.000 0.763 89 E HN 0.692 nan 8.360 nan 0.000 0.491 90 D N 0.519 120.972 120.400 0.088 0.000 2.328 90 D HA 0.037 4.678 4.640 0.000 0.000 0.221 90 D C -0.060 176.344 176.300 0.174 0.000 1.072 90 D CA 0.155 54.244 54.000 0.149 0.000 0.850 90 D CB 0.325 41.206 40.800 0.134 0.000 0.922 90 D HN -0.163 nan 8.370 nan 0.000 0.516 91 S N 0.605 116.360 115.700 0.092 0.000 2.448 91 S HA 0.571 5.041 4.470 0.000 0.000 0.279 91 S C 0.157 174.743 174.600 -0.023 0.000 1.195 91 S CA -0.351 57.888 58.200 0.065 0.000 1.051 91 S CB 1.080 64.310 63.200 0.051 0.000 0.948 91 S HN 0.372 nan 8.310 nan 0.000 0.493 92 A N 3.276 126.045 122.820 -0.085 0.000 2.456 92 A HA 0.574 4.894 4.320 0.000 0.000 0.294 92 A C -1.391 175.995 177.584 -0.331 0.000 1.057 92 A CA -0.716 51.172 52.037 -0.249 0.000 0.623 92 A CB 0.430 19.206 19.000 -0.373 0.000 1.338 92 A HN 0.499 nan 8.150 nan 0.000 0.464 93 V N 0.722 120.427 119.914 -0.348 0.000 2.498 93 V HA 0.444 4.564 4.120 0.000 0.000 0.279 93 V C -1.132 174.670 176.094 -0.487 0.000 1.048 93 V CA 0.124 62.210 62.300 -0.357 0.000 0.967 93 V CB 0.569 32.160 31.823 -0.385 0.000 0.988 93 V HN 0.629 nan 8.190 nan 0.000 0.473 94 Y N 4.217 124.419 120.300 -0.164 0.000 2.334 94 Y HA 0.561 5.111 4.550 0.000 0.000 0.336 94 Y C -0.304 175.602 175.900 0.011 0.000 0.960 94 Y CA -0.606 57.508 58.100 0.024 0.000 1.164 94 Y CB 1.128 39.668 38.460 0.134 0.000 1.155 94 Y HN 0.527 nan 8.280 nan 0.000 0.478 95 Y N 2.079 122.589 120.300 0.350 0.000 2.352 95 Y HA 0.523 5.073 4.550 0.000 0.000 0.326 95 Y C 0.516 176.417 175.900 0.001 0.000 1.166 95 Y CA -1.214 57.027 58.100 0.235 0.000 1.182 95 Y CB 1.089 39.774 38.460 0.375 0.000 1.216 95 Y HN 0.673 nan 8.280 nan 0.000 0.474 96 c N 0.624 119.145 118.600 -0.132 0.000 2.454 96 c HA 1.031 5.601 4.570 0.000 0.000 0.336 96 c C -0.177 173.612 174.090 -0.501 0.000 1.189 96 c CA -0.836 55.023 56.329 -0.783 0.000 1.877 96 c CB 0.491 42.226 42.510 -1.292 0.000 2.348 96 c HN 1.038 nan 8.230 nan 0.000 0.508 97 A N 2.068 124.471 122.820 -0.696 0.000 2.587 97 A HA 0.873 5.193 4.320 0.000 0.000 0.293 97 A C -0.989 176.287 177.584 -0.513 0.000 1.087 97 A CA -0.642 50.938 52.037 -0.762 0.000 0.692 97 A CB 1.372 19.392 19.000 -1.634 0.000 1.291 97 A HN 1.085 nan 8.150 nan 0.000 0.407 98 R N 1.227 121.532 120.500 -0.325 0.000 2.445 98 R HA 0.525 4.866 4.340 0.000 0.000 0.308 98 R C -1.131 175.176 176.300 0.011 0.000 0.961 98 R CA -0.228 55.811 56.100 -0.102 0.000 0.862 98 R CB 1.290 31.559 30.300 -0.051 0.000 1.144 98 R HN 0.824 nan 8.270 nan 0.000 0.447 99 E N 4.156 124.444 120.200 0.147 0.000 2.234 99 E HA 0.219 4.569 4.350 0.000 0.000 0.266 99 E C -0.527 176.152 176.600 0.131 0.000 0.877 99 E CA -0.715 55.764 56.400 0.132 0.000 0.758 99 E CB 1.145 30.998 29.700 0.254 0.000 1.170 99 E HN 0.531 nan 8.360 nan 0.000 0.415 100 R N 2.323 122.820 120.500 -0.005 0.000 3.192 100 R HA 0.148 4.488 4.340 0.000 0.000 0.264 100 R C 0.882 177.206 176.300 0.040 0.000 1.464 100 R CA 0.525 56.661 56.100 0.060 0.000 1.309 100 R CB -0.473 29.837 30.300 0.016 0.000 1.283 100 R HN 0.842 nan 8.270 nan 0.000 0.584 101 G N 2.128 110.990 108.800 0.102 0.000 2.166 101 G HA2 -0.310 3.650 3.960 0.000 0.000 0.260 101 G HA3 -0.310 3.650 3.960 0.000 0.000 0.260 101 G C 0.024 174.865 174.900 -0.099 0.000 0.986 101 G CA 0.748 45.879 45.100 0.051 0.000 0.683 101 G HN 0.531 nan 8.290 nan 0.000 0.527 102 D N -1.559 118.718 120.400 -0.205 0.000 2.538 102 D HA 0.437 5.077 4.640 0.000 0.000 0.231 102 D C 1.650 177.782 176.300 -0.280 0.000 1.229 102 D CA 0.209 54.072 54.000 -0.229 0.000 0.828 102 D CB -0.295 40.380 40.800 -0.208 0.000 1.035 102 D HN 1.364 nan 8.370 nan 0.000 0.495 103 G N 0.101 108.719 108.800 -0.304 0.000 2.234 103 G HA2 -0.296 3.664 3.960 0.000 0.000 0.260 103 G HA3 -0.296 3.664 3.960 0.000 0.000 0.260 103 G C 0.021 174.708 174.900 -0.355 0.000 0.987 103 G CA 0.606 45.532 45.100 -0.291 0.000 0.625 103 G HN 0.594 nan 8.290 nan 0.000 0.532 104 Y N -1.256 118.882 120.300 -0.270 0.000 2.524 104 Y HA 0.765 5.315 4.550 0.000 0.000 0.344 104 Y C -0.113 175.677 175.900 -0.183 0.000 1.012 104 Y CA -3.205 54.684 58.100 -0.350 0.000 1.068 104 Y CB 0.899 39.255 38.460 -0.175 0.000 1.249 104 Y HN 0.014 nan 8.280 nan 0.000 0.468 105 F N 2.104 122.090 119.950 0.060 0.000 2.406 105 F HA 0.473 5.000 4.527 0.000 0.000 0.358 105 F C 1.251 177.135 175.800 0.140 0.000 1.161 105 F CA -0.554 57.376 58.000 -0.116 0.000 1.185 105 F CB 1.020 39.757 39.000 -0.439 0.000 1.421 105 F HN 0.925 nan 8.300 nan 0.000 0.576 106 A N 2.915 125.934 122.820 0.332 0.000 1.902 106 A HA -0.018 4.302 4.320 0.000 0.000 0.217 106 A C 0.684 178.436 177.584 0.280 0.000 1.181 106 A CA 1.232 53.477 52.037 0.347 0.000 0.623 106 A CB 0.006 19.179 19.000 0.288 0.000 0.818 106 A HN 0.468 nan 8.150 nan 0.000 0.443 107 V N -2.364 117.660 119.914 0.184 0.000 3.012 107 V HA 0.605 4.725 4.120 0.000 0.000 0.307 107 V C -2.129 174.019 176.094 0.091 0.000 1.166 107 V CA -1.071 61.360 62.300 0.220 0.000 0.974 107 V CB 1.834 33.740 31.823 0.137 0.000 1.040 107 V HN 0.483 nan 8.190 nan 0.000 0.428 108 W N 2.567 123.857 121.300 -0.018 0.000 2.820 108 W HA 0.825 5.486 4.660 0.000 0.000 0.350 108 W C 0.556 177.065 176.519 -0.017 0.000 1.116 108 W CA -0.353 56.957 57.345 -0.058 0.000 1.146 108 W CB 1.476 30.866 29.460 -0.116 0.000 1.433 108 W HN 0.857 nan 8.180 nan 0.000 0.561 109 G N -0.008 108.945 108.800 0.256 0.000 2.580 109 G HA2 0.466 4.426 3.960 0.000 0.000 0.278 109 G HA3 0.466 4.426 3.960 0.000 0.000 0.278 109 G C 0.572 175.654 174.900 0.303 0.000 1.212 109 G CA -0.129 45.083 45.100 0.187 0.000 0.939 109 G HN 0.707 nan 8.290 nan 0.000 0.513 110 A N -1.008 121.932 122.820 0.199 0.000 2.066 110 A HA 0.505 4.825 4.320 0.000 0.000 0.218 110 A C 1.515 179.221 177.584 0.202 0.000 1.157 110 A CA 1.577 53.732 52.037 0.197 0.000 0.670 110 A CB -0.859 18.197 19.000 0.093 0.000 0.804 110 A HN 2.569 nan 8.150 nan 0.000 0.453 111 G N -2.323 106.547 108.800 0.116 0.000 2.712 111 G HA2 0.090 4.051 3.960 0.000 0.000 0.686 111 G HA3 0.090 4.051 3.960 0.000 0.000 0.686 111 G C -0.481 174.362 174.900 -0.095 0.000 1.181 111 G CA -0.379 44.623 45.100 -0.163 0.000 0.762 111 G HN 0.630 nan 8.290 nan 0.000 0.641 112 T N 2.144 116.667 114.554 -0.052 0.000 2.770 112 T HA 0.599 4.949 4.350 0.000 0.000 0.283 112 T C 0.491 175.187 174.700 -0.006 0.000 0.988 112 T CA -0.111 61.995 62.100 0.009 0.000 0.957 112 T CB 1.361 70.288 68.868 0.098 0.000 0.930 112 T HN 0.752 nan 8.240 nan 0.000 0.443 113 T N 3.737 118.260 114.554 -0.051 0.000 2.727 113 T HA 0.326 4.676 4.350 0.000 0.000 0.295 113 T C 0.298 174.992 174.700 -0.010 0.000 0.915 113 T CA -0.355 61.708 62.100 -0.063 0.000 1.066 113 T CB 0.153 68.955 68.868 -0.109 0.000 0.891 113 T HN 0.305 nan 8.240 nan 0.000 0.516 114 V N 4.651 124.602 119.914 0.062 0.000 2.427 114 V HA 0.488 4.608 4.120 0.000 0.000 0.286 114 V C 0.369 176.497 176.094 0.057 0.000 1.034 114 V CA -0.646 61.713 62.300 0.098 0.000 0.893 114 V CB 1.778 33.752 31.823 0.252 0.000 0.982 114 V HN 0.915 nan 8.190 nan 0.000 0.452 115 T N 3.971 118.544 114.554 0.032 0.000 2.841 115 T HA 0.477 4.827 4.350 0.000 0.000 0.285 115 T C -0.506 174.242 174.700 0.080 0.000 0.991 115 T CA -0.423 61.699 62.100 0.036 0.000 0.966 115 T CB 1.649 70.494 68.868 -0.039 0.000 0.962 115 T HN 0.295 nan 8.240 nan 0.000 0.438 116 V N 3.484 123.457 119.914 0.098 0.000 2.333 116 V HA 0.747 4.867 4.120 0.000 0.000 0.274 116 V C 0.094 176.266 176.094 0.131 0.000 1.028 116 V CA -0.264 62.095 62.300 0.099 0.000 0.851 116 V CB 0.837 32.707 31.823 0.077 0.000 1.000 116 V HN 0.979 nan 8.190 nan 0.000 0.456 117 S N 3.176 118.969 115.700 0.156 0.000 2.537 117 S HA 0.344 4.814 4.470 0.000 0.000 0.271 117 S C 0.507 175.180 174.600 0.122 0.000 1.148 117 S CA -0.222 58.081 58.200 0.173 0.000 0.868 117 S CB 2.230 65.638 63.200 0.347 0.000 1.115 117 S HN 0.478 nan 8.310 nan 0.000 0.461 118 S N 1.798 117.532 115.700 0.057 0.000 2.603 118 S HA 0.335 4.805 4.470 0.000 0.000 0.220 118 S C 1.211 175.804 174.600 -0.011 0.000 0.967 118 S CA 0.372 58.586 58.200 0.022 0.000 0.920 118 S CB -0.445 62.755 63.200 0.000 0.000 0.773 118 S HN 0.963 nan 8.310 nan 0.000 0.529 119 A N 2.221 125.008 122.820 -0.055 0.000 2.245 119 A HA 0.418 4.739 4.320 0.000 0.000 0.279 119 A C 0.367 177.907 177.584 -0.072 0.000 1.290 119 A CA -0.012 51.897 52.037 -0.213 0.000 0.819 119 A CB 0.072 18.637 19.000 -0.725 0.000 1.173 119 A HN 0.363 nan 8.150 nan 0.000 0.508 120 K N -1.529 118.804 120.400 -0.113 0.000 2.385 120 K HA 0.618 4.938 4.320 0.000 0.000 0.248 120 K C -0.734 175.991 176.600 0.208 0.000 0.955 120 K CA -0.495 55.825 56.287 0.055 0.000 0.816 120 K CB 0.171 32.678 32.500 0.011 0.000 1.250 120 K HN 0.359 nan 8.250 nan 0.000 0.434 121 T N 1.583 116.280 114.554 0.238 0.000 2.930 121 T HA 0.391 4.741 4.350 0.000 0.000 0.306 121 T C -0.470 174.366 174.700 0.227 0.000 1.045 121 T CA -0.093 62.186 62.100 0.299 0.000 1.134 121 T CB 0.181 69.179 68.868 0.217 0.000 0.961 121 T HN 0.569 nan 8.240 nan 0.000 0.545 122 T N 5.144 119.852 114.554 0.258 0.000 3.237 122 T HA 0.367 4.717 4.350 0.000 0.000 0.319 122 T C -2.751 171.940 174.700 -0.014 0.000 1.037 122 T CA -0.994 61.183 62.100 0.128 0.000 1.048 122 T CB 1.953 70.898 68.868 0.128 0.000 1.081 122 T HN 0.339 nan 8.240 nan 0.000 0.455 123 P HA 0.284 nan 4.420 nan 0.000 0.272 123 P C -2.702 174.494 177.300 -0.173 0.000 1.230 123 P CA -1.361 61.585 63.100 -0.257 0.000 0.788 123 P CB -0.079 31.564 31.700 -0.094 0.000 0.949 124 P HA 0.147 nan 4.420 nan 0.000 0.279 124 P C -0.597 176.653 177.300 -0.084 0.000 1.252 124 P CA -0.277 62.810 63.100 -0.021 0.000 0.811 124 P CB 0.692 32.377 31.700 -0.025 0.000 1.035 125 S N 0.402 116.043 115.700 -0.097 0.000 2.429 125 S HA 0.351 4.821 4.470 0.000 0.000 0.302 125 S C -0.090 174.199 174.600 -0.518 0.000 1.115 125 S CA -0.574 57.434 58.200 -0.321 0.000 1.095 125 S CB 0.533 63.570 63.200 -0.271 0.000 0.987 125 S HN 0.187 nan 8.310 nan 0.000 0.474 126 V N 5.066 124.651 119.914 -0.548 0.000 2.328 126 V HA 0.439 4.559 4.120 0.000 0.000 0.278 126 V C -1.176 174.647 176.094 -0.451 0.000 1.021 126 V CA -0.667 61.395 62.300 -0.395 0.000 0.838 126 V CB -0.123 31.577 31.823 -0.204 0.000 0.999 126 V HN 0.749 nan 8.190 nan 0.000 0.447 127 Y N 5.122 125.455 120.300 0.054 0.000 2.509 127 Y HA 0.639 5.189 4.550 -0.000 0.000 0.341 127 Y C -2.368 173.581 175.900 0.081 0.000 1.038 127 Y CA -3.234 54.903 58.100 0.061 0.000 1.089 127 Y CB 1.513 40.008 38.460 0.059 0.000 1.241 127 Y HN 0.425 nan 8.280 nan 0.000 0.468 128 P HA 0.308 nan 4.420 nan 0.000 0.277 128 P C -0.934 176.475 177.300 0.183 0.000 1.240 128 P CA -0.291 62.931 63.100 0.203 0.000 0.798 128 P CB 0.843 32.654 31.700 0.185 0.000 0.979 129 L N 1.462 122.782 121.223 0.162 0.000 2.417 129 L HA 0.597 4.937 4.340 0.000 0.000 0.259 129 L C -0.156 176.750 176.870 0.060 0.000 1.023 129 L CA -0.578 54.329 54.840 0.111 0.000 0.901 129 L CB 0.978 43.106 42.059 0.114 0.000 1.227 129 L HN 0.378 nan 8.230 nan 0.000 0.454 130 A N 3.594 126.462 122.820 0.080 0.000 2.325 130 A HA 0.909 5.229 4.320 0.000 0.000 0.333 130 A C -2.426 175.199 177.584 0.068 0.000 1.155 130 A CA -1.412 50.673 52.037 0.080 0.000 0.814 130 A CB 0.679 19.803 19.000 0.207 0.000 1.206 130 A HN 0.377 nan 8.150 nan 0.000 0.482 131 P HA 0.268 nan 4.420 nan 0.000 0.268 131 P C 0.433 177.779 177.300 0.077 0.000 1.208 131 P CA 0.222 63.355 63.100 0.054 0.000 0.777 131 P CB 0.483 32.219 31.700 0.061 0.000 0.875 132 G N 0.329 109.161 108.800 0.053 0.000 2.432 132 G HA2 0.119 4.080 3.960 0.000 0.000 0.257 132 G HA3 0.119 4.080 3.960 0.000 0.000 0.257 132 G C 1.186 176.118 174.900 0.054 0.000 1.238 132 G CA -0.218 44.911 45.100 0.049 0.000 0.838 132 G HN 0.466 nan 8.290 nan 0.000 0.547 133 S N 1.449 117.180 115.700 0.052 0.000 2.428 133 S HA -0.204 4.266 4.470 0.000 0.000 0.240 133 S C 2.351 176.975 174.600 0.040 0.000 1.036 133 S CA 1.964 60.193 58.200 0.048 0.000 1.009 133 S CB -0.170 63.052 63.200 0.037 0.000 0.803 133 S HN 0.906 nan 8.310 nan 0.000 0.486 134 A N -0.245 122.595 122.820 0.033 0.000 2.275 134 A HA 0.683 5.004 4.320 0.000 0.000 0.212 134 A C 0.821 178.422 177.584 0.028 0.000 1.201 134 A CA 0.425 52.478 52.037 0.027 0.000 0.843 134 A CB -0.282 18.730 19.000 0.020 0.000 0.873 134 A HN 0.581 nan 8.150 nan 0.000 0.492 135 A N 0.983 123.824 122.820 0.034 0.000 2.409 135 A HA 0.519 4.839 4.320 0.000 0.000 0.267 135 A C 0.084 177.689 177.584 0.036 0.000 1.127 135 A CA -0.531 51.525 52.037 0.032 0.000 0.795 135 A CB -0.011 19.009 19.000 0.032 0.000 1.061 135 A HN 0.541 nan 8.150 nan 0.000 0.502 136 Q N 1.390 121.207 119.800 0.028 0.000 2.306 136 Q HA 0.588 4.928 4.340 0.000 0.000 0.241 136 Q C 0.221 176.239 176.000 0.030 0.000 0.948 136 Q CA -0.263 55.557 55.803 0.029 0.000 0.886 136 Q CB 0.599 29.350 28.738 0.022 0.000 1.227 136 Q HN 0.691 nan 8.270 nan 0.000 0.457 137 T N -1.252 113.323 114.554 0.035 0.000 2.908 137 T HA 0.644 4.995 4.350 0.000 0.000 0.290 137 T C -0.292 174.424 174.700 0.026 0.000 1.034 137 T CA -0.708 61.412 62.100 0.034 0.000 1.010 137 T CB 1.341 70.243 68.868 0.056 0.000 1.068 137 T HN 0.513 nan 8.240 nan 0.000 0.481 138 N N 0.617 119.328 118.700 0.019 0.000 2.616 138 N HA 0.307 5.047 4.740 0.000 0.000 0.278 138 N C 1.487 177.007 175.510 0.017 0.000 1.309 138 N CA 0.093 53.151 53.050 0.015 0.000 0.806 138 N CB 0.022 38.514 38.487 0.008 0.000 1.157 138 N HN 0.767 nan 8.380 nan 0.000 0.401 139 S N -0.974 114.732 115.700 0.011 0.000 2.535 139 S HA 0.341 4.811 4.470 0.000 0.000 0.214 139 S C 0.143 174.748 174.600 0.008 0.000 0.980 139 S CA 0.184 58.391 58.200 0.012 0.000 0.907 139 S CB 0.077 63.282 63.200 0.007 0.000 0.790 139 S HN 0.195 nan 8.310 nan 0.000 0.510 140 M N 1.454 121.053 119.600 -0.001 0.000 2.572 140 M HA 0.612 5.092 4.480 0.000 0.000 0.299 140 M C -1.097 175.186 176.300 -0.027 0.000 1.205 140 M CA -0.893 54.396 55.300 -0.019 0.000 0.876 140 M CB 1.862 34.441 32.600 -0.034 0.000 1.728 140 M HN -0.002 nan 8.290 nan 0.000 0.458 141 V N 1.156 121.033 119.914 -0.061 0.000 2.789 141 V HA 0.730 4.850 4.120 0.000 0.000 0.311 141 V C -0.907 175.074 176.094 -0.189 0.000 1.073 141 V CA -0.133 62.109 62.300 -0.097 0.000 0.921 141 V CB 2.448 34.225 31.823 -0.076 0.000 1.009 141 V HN 0.957 nan 8.190 nan 0.000 0.426 142 T N 7.805 122.249 114.554 -0.182 0.000 2.794 142 T HA 0.714 5.064 4.350 0.000 0.000 0.280 142 T C -0.465 174.071 174.700 -0.273 0.000 0.987 142 T CA -0.186 61.788 62.100 -0.211 0.000 0.993 142 T CB 0.938 69.740 68.868 -0.109 0.000 0.939 142 T HN 0.557 nan 8.240 nan 0.000 0.449 143 L N 1.369 122.377 121.223 -0.358 0.000 2.250 143 L HA 0.987 5.327 4.340 0.000 0.000 0.252 143 L C 0.492 177.205 176.870 -0.261 0.000 1.054 143 L CA -1.094 53.539 54.840 -0.344 0.000 0.856 143 L CB 2.283 44.020 42.059 -0.537 0.000 1.443 143 L HN 0.850 nan 8.230 nan 0.000 0.427 144 G N -0.785 107.985 108.800 -0.050 0.000 2.428 144 G HA2 0.522 4.483 3.960 0.000 0.000 0.304 144 G HA3 0.522 4.483 3.960 0.000 0.000 0.304 144 G C -1.934 173.222 174.900 0.426 0.000 1.303 144 G CA -0.148 45.074 45.100 0.203 0.000 0.825 144 G HN 0.941 nan 8.290 nan 0.000 0.484 145 C N -1.155 118.410 119.300 0.442 0.000 2.782 145 C HA 0.803 5.263 4.460 0.000 0.000 0.328 145 C C -0.771 174.352 174.990 0.222 0.000 1.145 145 C CA -1.098 58.086 59.018 0.276 0.000 1.358 145 C CB 0.503 28.329 27.740 0.143 0.000 1.841 145 C HN 1.083 nan 8.230 nan 0.000 0.477 146 L N 3.785 125.130 121.223 0.203 0.000 2.275 146 L HA 0.763 5.103 4.340 0.000 0.000 0.288 146 L C -0.450 176.510 176.870 0.150 0.000 1.046 146 L CA -0.090 54.875 54.840 0.209 0.000 0.805 146 L CB 1.314 43.532 42.059 0.266 0.000 1.193 146 L HN 0.725 nan 8.230 nan 0.000 0.426 147 V N 6.488 126.498 119.914 0.161 0.000 2.326 147 V HA 0.502 4.622 4.120 0.000 0.000 0.281 147 V C -0.135 176.107 176.094 0.246 0.000 1.015 147 V CA -0.629 61.761 62.300 0.150 0.000 0.823 147 V CB 0.854 32.770 31.823 0.156 0.000 1.009 147 V HN 0.876 nan 8.190 nan 0.000 0.436 148 K N 2.706 123.217 120.400 0.185 0.000 2.444 148 K HA 0.793 5.113 4.320 0.000 0.000 0.252 148 K C 0.480 177.154 176.600 0.123 0.000 0.993 148 K CA -0.183 56.199 56.287 0.160 0.000 0.847 148 K CB 2.257 34.853 32.500 0.159 0.000 1.340 148 K HN 0.914 nan 8.250 nan 0.000 0.446 149 G N 0.986 109.812 108.800 0.044 0.000 2.176 149 G HA2 -0.279 3.681 3.960 0.000 0.000 0.252 149 G HA3 -0.279 3.681 3.960 0.000 0.000 0.252 149 G C -0.583 174.366 174.900 0.082 0.000 1.024 149 G CA 0.992 46.114 45.100 0.037 0.000 0.755 149 G HN 0.790 nan 8.290 nan 0.000 0.507 150 Y N -1.761 118.595 120.300 0.095 0.000 2.496 150 Y HA 0.876 5.426 4.550 0.000 0.000 0.331 150 Y C -0.461 175.642 175.900 0.337 0.000 1.140 150 Y CA -3.355 54.783 58.100 0.065 0.000 1.166 150 Y CB 1.404 39.801 38.460 -0.105 0.000 1.249 150 Y HN 0.493 nan 8.280 nan 0.000 0.479 151 F N 3.358 123.570 119.950 0.437 0.000 2.669 151 F HA 0.546 5.073 4.527 0.000 0.000 0.315 151 F C -3.063 173.016 175.800 0.464 0.000 1.109 151 F CA -1.739 56.539 58.000 0.463 0.000 1.028 151 F CB 2.112 41.235 39.000 0.205 0.000 1.287 151 F HN 0.503 nan 8.300 nan 0.000 0.452 152 P HA 0.259 nan 4.420 nan 0.000 0.310 152 P C -0.971 176.266 177.300 -0.105 0.000 1.309 152 P CA -0.272 62.365 63.100 -0.772 0.000 0.769 152 P CB 1.264 32.455 31.700 -0.849 0.000 1.327 153 E N 0.227 120.266 120.200 -0.269 0.000 2.408 153 E HA 0.190 4.540 4.350 0.000 0.000 0.259 153 E C -1.785 174.684 176.600 -0.217 0.000 1.110 153 E CA -0.794 55.467 56.400 -0.231 0.000 0.929 153 E CB -0.075 29.368 29.700 -0.428 0.000 0.971 153 E HN 0.437 nan 8.360 nan 0.000 0.438 154 P HA 0.384 nan 4.420 nan 0.000 0.321 154 P C -1.085 176.051 177.300 -0.273 0.000 1.277 154 P CA -0.543 62.437 63.100 -0.199 0.000 0.839 154 P CB 1.453 33.056 31.700 -0.162 0.000 1.352 155 V N -4.851 114.904 119.914 -0.264 0.000 2.971 155 V HA 0.737 4.857 4.120 0.000 0.000 0.309 155 V C -0.887 175.105 176.094 -0.171 0.000 1.130 155 V CA -0.518 61.618 62.300 -0.274 0.000 0.964 155 V CB 1.441 32.994 31.823 -0.451 0.000 1.029 155 V HN 0.466 nan 8.190 nan 0.000 0.427 156 T N 3.162 117.630 114.554 -0.143 0.000 2.786 156 T HA 0.665 5.015 4.350 0.000 0.000 0.283 156 T C -0.466 174.160 174.700 -0.122 0.000 0.992 156 T CA -0.370 61.666 62.100 -0.107 0.000 0.954 156 T CB 1.345 70.159 68.868 -0.089 0.000 0.934 156 T HN 0.775 nan 8.240 nan 0.000 0.440 157 V N 4.540 124.387 119.914 -0.112 0.000 2.417 157 V HA 0.687 4.807 4.120 0.000 0.000 0.291 157 V C 0.460 176.444 176.094 -0.183 0.000 1.024 157 V CA -0.783 61.410 62.300 -0.178 0.000 0.861 157 V CB 1.451 33.187 31.823 -0.146 0.000 0.985 157 V HN 1.085 nan 8.190 nan 0.000 0.436 158 T N 0.349 114.733 114.554 -0.283 0.000 2.916 158 T HA 0.697 5.047 4.350 0.000 0.000 0.292 158 T C -1.308 173.155 174.700 -0.395 0.000 1.055 158 T CA -0.726 61.257 62.100 -0.195 0.000 1.009 158 T CB 1.710 70.521 68.868 -0.094 0.000 1.118 158 T HN 0.445 nan 8.240 nan 0.000 0.497 159 W N 1.279 122.563 121.300 -0.026 0.000 2.417 159 W HA 0.541 5.201 4.660 -0.000 0.000 0.315 159 W C 0.055 176.567 176.519 -0.012 0.000 1.045 159 W CA -0.386 56.946 57.345 -0.021 0.000 1.221 159 W CB 0.740 30.178 29.460 -0.035 0.000 1.309 159 W HN 0.770 nan 8.180 nan 0.000 0.453 160 N N 2.343 121.136 118.700 0.155 0.000 2.714 160 N HA -0.230 4.510 4.740 0.000 0.000 0.253 160 N C 0.138 175.681 175.510 0.055 0.000 1.024 160 N CA 1.545 54.658 53.050 0.104 0.000 0.726 160 N CB -1.597 36.969 38.487 0.132 0.000 0.908 160 N HN 0.562 nan 8.380 nan 0.000 0.542 161 S N -2.349 113.358 115.700 0.011 0.000 3.533 161 S HA -0.185 4.285 4.470 0.000 0.000 0.347 161 S C 1.465 176.071 174.600 0.010 0.000 1.101 161 S CA 1.958 60.155 58.200 -0.004 0.000 1.009 161 S CB -1.519 61.681 63.200 0.001 0.000 0.916 161 S HN 1.574 nan 8.310 nan 0.000 0.496 162 G N -0.191 108.626 108.800 0.028 0.000 2.253 162 G HA2 -0.369 3.591 3.960 0.000 0.000 0.251 162 G HA3 -0.369 3.591 3.960 0.000 0.000 0.251 162 G C 0.976 175.903 174.900 0.045 0.000 0.998 162 G CA 0.849 45.971 45.100 0.036 0.000 0.621 162 G HN 1.706 nan 8.290 nan 0.000 0.524 163 S N -0.992 114.736 115.700 0.047 0.000 2.500 163 S HA 0.330 4.800 4.470 0.000 0.000 0.239 163 S C 0.802 175.432 174.600 0.049 0.000 0.989 163 S CA 1.446 59.672 58.200 0.043 0.000 0.951 163 S CB 0.264 63.489 63.200 0.042 0.000 0.759 163 S HN 1.218 nan 8.310 nan 0.000 0.523 164 L N 2.001 123.269 121.223 0.075 0.000 2.388 164 L HA 0.545 4.885 4.340 0.000 0.000 0.267 164 L C 0.568 177.481 176.870 0.072 0.000 0.995 164 L CA 0.006 54.885 54.840 0.066 0.000 0.864 164 L CB 1.407 43.523 42.059 0.094 0.000 1.216 164 L HN 0.215 nan 8.230 nan 0.000 0.430 165 S N 0.578 116.293 115.700 0.025 0.000 2.599 165 S HA 0.167 4.637 4.470 0.000 0.000 0.236 165 S C 0.842 175.417 174.600 -0.043 0.000 1.077 165 S CA 0.364 58.572 58.200 0.013 0.000 0.906 165 S CB -0.037 63.170 63.200 0.013 0.000 0.804 165 S HN 0.557 nan 8.310 nan 0.000 0.497 166 S N 1.216 116.884 115.700 -0.054 0.000 2.533 166 S HA 0.457 4.927 4.470 0.000 0.000 0.282 166 S C 1.168 175.681 174.600 -0.146 0.000 1.304 166 S CA 0.639 58.789 58.200 -0.084 0.000 1.063 166 S CB -0.179 62.985 63.200 -0.060 0.000 0.881 166 S HN 1.681 nan 8.310 nan 0.000 0.493 167 G N 2.678 111.357 108.800 -0.201 0.000 2.132 167 G HA2 -0.177 3.783 3.960 0.000 0.000 0.228 167 G HA3 -0.177 3.783 3.960 0.000 0.000 0.228 167 G C -0.138 174.490 174.900 -0.453 0.000 1.000 167 G CA 0.025 44.946 45.100 -0.298 0.000 0.693 167 G HN 1.036 nan 8.290 nan 0.000 0.515 168 V N 1.278 120.932 119.914 -0.434 0.000 2.630 168 V HA 0.781 4.901 4.120 0.000 0.000 0.305 168 V C -0.178 175.620 176.094 -0.493 0.000 1.046 168 V CA -0.962 61.091 62.300 -0.413 0.000 0.934 168 V CB 1.899 33.639 31.823 -0.139 0.000 1.003 168 V HN 0.367 nan 8.190 nan 0.000 0.451 169 H N 1.340 120.304 119.070 -0.176 0.000 3.108 169 H HA 0.370 4.926 4.556 0.000 0.000 0.329 169 H C -0.795 174.308 175.328 -0.375 0.000 0.978 169 H CA -0.519 55.321 56.048 -0.346 0.000 1.413 169 H CB 1.841 31.274 29.762 -0.549 0.000 1.670 169 H HN 0.553 nan 8.280 nan 0.000 0.512 170 T N 4.866 119.329 114.554 -0.152 0.000 2.770 170 T HA 0.302 4.652 4.350 0.000 0.000 0.297 170 T C 0.458 175.078 174.700 -0.132 0.000 0.997 170 T CA -0.515 61.555 62.100 -0.051 0.000 0.949 170 T CB -0.049 68.848 68.868 0.048 0.000 0.941 170 T HN 0.142 nan 8.240 nan 0.000 0.457 171 F N 3.548 123.567 119.950 0.116 0.000 2.450 171 F HA 0.336 4.863 4.527 0.000 0.000 0.339 171 F C -1.583 174.265 175.800 0.079 0.000 1.146 171 F CA -2.150 55.899 58.000 0.082 0.000 1.267 171 F CB -0.231 38.814 39.000 0.074 0.000 1.178 171 F HN 0.331 nan 8.300 nan 0.000 0.585 172 P HA 0.165 nan 4.420 nan 0.000 0.269 172 P C -0.992 176.414 177.300 0.178 0.000 1.209 172 P CA -0.252 62.943 63.100 0.159 0.000 0.776 172 P CB 0.515 32.291 31.700 0.127 0.000 0.876 173 A N 2.508 125.418 122.820 0.149 0.000 2.425 173 A HA 0.440 4.760 4.320 0.000 0.000 0.249 173 A C 0.046 177.750 177.584 0.200 0.000 1.084 173 A CA -0.303 51.844 52.037 0.183 0.000 0.781 173 A CB -0.070 19.024 19.000 0.157 0.000 1.019 173 A HN 0.463 nan 8.150 nan 0.000 0.490 174 V N 1.480 121.509 119.914 0.193 0.000 2.370 174 V HA 0.641 4.761 4.120 0.000 0.000 0.283 174 V C -0.360 175.819 176.094 0.143 0.000 1.023 174 V CA -0.903 61.486 62.300 0.149 0.000 0.857 174 V CB 0.884 32.754 31.823 0.078 0.000 0.985 174 V HN 0.848 nan 8.190 nan 0.000 0.443 175 L N 4.564 125.854 121.223 0.112 0.000 2.290 175 L HA 0.617 4.957 4.340 0.000 0.000 0.284 175 L C -0.182 176.610 176.870 -0.131 0.000 1.078 175 L CA 0.512 55.265 54.840 -0.146 0.000 0.815 175 L CB 0.991 42.919 42.059 -0.218 0.000 1.162 175 L HN 1.033 nan 8.230 nan 0.000 0.435 176 Q N 3.519 123.213 119.800 -0.177 0.000 2.263 176 Q HA 0.362 4.702 4.340 0.000 0.000 0.262 176 Q C -0.735 175.182 176.000 -0.139 0.000 0.984 176 Q CA -0.416 55.316 55.803 -0.118 0.000 0.813 176 Q CB 1.567 30.262 28.738 -0.071 0.000 1.299 176 Q HN 0.793 nan 8.270 nan 0.000 0.428 177 S N 4.364 119.990 115.700 -0.122 0.000 3.484 177 S HA -0.166 4.304 4.470 0.000 0.000 0.384 177 S C -0.377 174.115 174.600 -0.180 0.000 0.932 177 S CA 1.219 59.344 58.200 -0.126 0.000 1.293 177 S CB -1.272 61.871 63.200 -0.094 0.000 0.919 177 S HN 1.018 nan 8.310 nan 0.000 0.540 178 D N -1.336 118.924 120.400 -0.233 0.000 2.955 178 D HA -0.227 4.413 4.640 0.000 0.000 0.226 178 D C -0.070 176.012 176.300 -0.363 0.000 1.178 178 D CA 1.285 55.063 54.000 -0.369 0.000 0.808 178 D CB -1.063 39.496 40.800 -0.401 0.000 1.099 178 D HN 0.602 nan 8.370 nan 0.000 0.421 179 L N -0.242 120.819 121.223 -0.270 0.000 2.482 179 L HA 0.422 4.762 4.340 0.000 0.000 0.263 179 L C -0.453 176.224 176.870 -0.322 0.000 0.957 179 L CA -0.974 53.756 54.840 -0.184 0.000 0.836 179 L CB 1.795 43.785 42.059 -0.114 0.000 1.324 179 L HN -0.165 nan 8.230 nan 0.000 0.406 180 Y N 0.414 120.553 120.300 -0.268 0.000 2.403 180 Y HA 0.654 5.204 4.550 0.000 0.000 0.323 180 Y C 0.336 175.889 175.900 -0.578 0.000 1.226 180 Y CA -0.295 57.505 58.100 -0.500 0.000 1.235 180 Y CB 2.255 40.211 38.460 -0.839 0.000 1.248 180 Y HN 0.381 nan 8.280 nan 0.000 0.489 181 T N 3.133 117.627 114.554 -0.098 0.000 2.982 181 T HA 0.627 4.977 4.350 0.000 0.000 0.321 181 T C -1.756 173.041 174.700 0.162 0.000 1.229 181 T CA -0.733 61.390 62.100 0.037 0.000 1.044 181 T CB 1.421 70.318 68.868 0.048 0.000 1.184 181 T HN 0.527 nan 8.240 nan 0.000 0.477 182 L N -0.627 120.742 121.223 0.242 0.000 2.775 182 L HA 1.002 5.342 4.340 0.000 0.000 0.263 182 L C -1.059 175.962 176.870 0.251 0.000 1.017 182 L CA -0.653 54.338 54.840 0.252 0.000 0.891 182 L CB 1.656 43.891 42.059 0.293 0.000 1.482 182 L HN 0.529 nan 8.230 nan 0.000 0.410 183 S N -0.108 115.766 115.700 0.290 0.000 2.599 183 S HA 0.882 5.352 4.470 0.000 0.000 0.287 183 S C -1.185 173.666 174.600 0.418 0.000 1.105 183 S CA -0.543 57.843 58.200 0.310 0.000 0.899 183 S CB 1.842 65.196 63.200 0.257 0.000 1.100 183 S HN 0.952 nan 8.310 nan 0.000 0.482 184 S N 1.220 117.157 115.700 0.394 0.000 2.536 184 S HA 0.776 5.246 4.470 0.000 0.000 0.287 184 S C -0.802 174.047 174.600 0.414 0.000 1.101 184 S CA -0.525 57.922 58.200 0.410 0.000 0.950 184 S CB 1.109 64.580 63.200 0.451 0.000 1.056 184 S HN 0.846 nan 8.310 nan 0.000 0.481 185 S N 2.449 118.276 115.700 0.212 0.000 2.600 185 S HA 0.893 5.363 4.470 0.000 0.000 0.300 185 S C -0.905 173.448 174.600 -0.411 0.000 1.087 185 S CA -0.722 57.461 58.200 -0.028 0.000 0.965 185 S CB 1.554 64.826 63.200 0.121 0.000 1.089 185 S HN 1.191 nan 8.310 nan 0.000 0.496 186 V N 0.911 120.446 119.914 -0.631 0.000 2.932 186 V HA 0.732 4.852 4.120 0.000 0.000 0.307 186 V C -1.349 174.443 176.094 -0.504 0.000 1.147 186 V CA -0.133 61.713 62.300 -0.757 0.000 0.951 186 V CB 2.315 33.337 31.823 -1.335 0.000 1.031 186 V HN 1.156 nan 8.190 nan 0.000 0.426 187 T N 5.537 119.861 114.554 -0.383 0.000 2.812 187 T HA 0.710 5.060 4.350 0.000 0.000 0.282 187 T C -0.641 173.930 174.700 -0.215 0.000 0.990 187 T CA -0.269 61.672 62.100 -0.264 0.000 0.960 187 T CB 1.348 70.105 68.868 -0.185 0.000 0.948 187 T HN 1.193 nan 8.240 nan 0.000 0.438 188 V N 1.360 121.166 119.914 -0.180 0.000 3.102 188 V HA 0.801 4.921 4.120 0.000 0.000 0.312 188 V C -3.137 172.926 176.094 -0.052 0.000 1.135 188 V CA -3.507 58.729 62.300 -0.107 0.000 1.022 188 V CB 1.763 33.533 31.823 -0.089 0.000 1.056 188 V HN 0.457 nan 8.190 nan 0.000 0.436 189 P HA 0.134 nan 4.420 nan 0.000 0.262 189 P C 1.139 178.466 177.300 0.045 0.000 1.199 189 P CA 0.755 63.861 63.100 0.010 0.000 0.763 189 P CB 0.855 32.565 31.700 0.016 0.000 0.790 190 S N 2.466 118.193 115.700 0.045 0.000 2.392 190 S HA -0.254 4.216 4.470 0.000 0.000 0.232 190 S C 1.841 176.515 174.600 0.124 0.000 1.041 190 S CA 1.899 60.154 58.200 0.091 0.000 1.026 190 S CB -1.444 61.797 63.200 0.068 0.000 0.845 190 S HN 0.526 nan 8.310 nan 0.000 0.465 191 S N 2.005 117.753 115.700 0.080 0.000 2.481 191 S HA -0.033 4.437 4.470 0.000 0.000 0.231 191 S C 1.824 176.470 174.600 0.077 0.000 0.996 191 S CA 0.862 59.102 58.200 0.067 0.000 0.942 191 S CB -0.798 62.426 63.200 0.041 0.000 0.768 191 S HN 0.828 nan 8.310 nan 0.000 0.520 192 S N -1.313 114.448 115.700 0.102 0.000 2.593 192 S HA 0.206 4.676 4.470 0.000 0.000 0.217 192 S C -0.185 174.527 174.600 0.187 0.000 0.966 192 S CA -0.747 57.519 58.200 0.110 0.000 0.914 192 S CB -0.515 62.739 63.200 0.090 0.000 0.776 192 S HN 0.758 nan 8.310 nan 0.000 0.523 193 W N 2.573 123.872 121.300 -0.002 0.000 2.915 193 W HA 0.577 5.238 4.660 0.001 0.000 0.337 193 W C -2.580 173.943 176.519 0.006 0.000 1.102 193 W CA -1.964 55.383 57.345 0.003 0.000 1.224 193 W CB 1.708 31.167 29.460 -0.002 0.000 1.416 193 W HN -0.177 nan 8.180 nan 0.000 0.503 194 P HA -0.020 nan 4.420 nan 0.000 0.255 194 P C 1.013 178.102 177.300 -0.352 0.000 1.301 194 P CA 0.776 63.222 63.100 -1.090 0.000 0.817 194 P CB 0.105 31.046 31.700 -1.266 0.000 1.259 195 S N -0.194 115.401 115.700 -0.175 0.000 2.400 195 S HA -0.130 4.340 4.470 0.000 0.000 0.232 195 S C 0.723 175.313 174.600 -0.017 0.000 1.025 195 S CA 0.713 58.867 58.200 -0.076 0.000 0.993 195 S CB -0.692 62.486 63.200 -0.037 0.000 0.808 195 S HN 0.339 nan 8.310 nan 0.000 0.478 196 E N 1.561 121.785 120.200 0.039 0.000 2.155 196 E HA 0.365 4.715 4.350 0.000 0.000 0.264 196 E C -0.594 176.100 176.600 0.155 0.000 0.886 196 E CA -0.422 56.029 56.400 0.085 0.000 0.752 196 E CB 1.565 31.323 29.700 0.096 0.000 1.133 196 E HN 0.155 nan 8.360 nan 0.000 0.414 197 T N 1.601 116.231 114.554 0.128 0.000 2.908 197 T HA 0.093 4.443 4.350 0.000 0.000 0.325 197 T C -0.313 174.532 174.700 0.242 0.000 1.092 197 T CA 0.002 62.210 62.100 0.179 0.000 1.125 197 T CB 0.327 69.268 68.868 0.120 0.000 1.016 197 T HN 0.187 nan 8.240 nan 0.000 0.550 198 V N 4.369 124.463 119.914 0.301 0.000 2.655 198 V HA 0.489 4.609 4.120 0.000 0.000 0.301 198 V C -0.232 176.055 176.094 0.323 0.000 1.082 198 V CA -0.767 61.711 62.300 0.297 0.000 0.899 198 V CB 2.311 34.272 31.823 0.231 0.000 1.014 198 V HN 1.117 nan 8.190 nan 0.000 0.429 199 T N 3.015 117.746 114.554 0.294 0.000 2.906 199 T HA 0.500 4.850 4.350 0.000 0.000 0.295 199 T C -0.452 174.224 174.700 -0.041 0.000 1.061 199 T CA -0.547 61.648 62.100 0.158 0.000 1.000 199 T CB 1.708 70.617 68.868 0.068 0.000 1.103 199 T HN 0.926 nan 8.240 nan 0.000 0.486 200 C N 1.889 120.966 119.300 -0.373 0.000 2.329 200 C HA 0.779 5.239 4.460 0.000 0.000 0.329 200 C C -0.283 174.415 174.990 -0.486 0.000 1.275 200 C CA -1.269 57.185 59.018 -0.939 0.000 1.726 200 C CB -0.903 26.003 27.740 -1.391 0.000 2.291 200 C HN 0.885 nan 8.230 nan 0.000 0.514 201 N N 1.905 120.340 118.700 -0.441 0.000 2.469 201 N HA 0.525 5.265 4.740 0.000 0.000 0.253 201 N C -0.963 174.395 175.510 -0.253 0.000 0.970 201 N CA -0.453 52.442 53.050 -0.258 0.000 0.940 201 N CB 1.606 39.987 38.487 -0.176 0.000 1.128 201 N HN 0.626 nan 8.380 nan 0.000 0.503 202 V N 1.395 121.185 119.914 -0.207 0.000 2.347 202 V HA 0.692 4.812 4.120 0.000 0.000 0.280 202 V C 0.085 176.103 176.094 -0.127 0.000 1.021 202 V CA -0.823 61.370 62.300 -0.178 0.000 0.847 202 V CB 0.794 32.513 31.823 -0.173 0.000 0.990 202 V HN 0.768 nan 8.190 nan 0.000 0.444 203 A N 3.745 126.495 122.820 -0.116 0.000 2.305 203 A HA 0.651 4.971 4.320 0.000 0.000 0.322 203 A C -0.343 177.202 177.584 -0.065 0.000 1.187 203 A CA -0.458 51.531 52.037 -0.080 0.000 0.825 203 A CB 0.566 19.516 19.000 -0.083 0.000 1.164 203 A HN 0.934 nan 8.150 nan 0.000 0.498 204 H N 4.261 123.244 119.070 -0.144 0.000 2.675 204 H HA 0.274 4.830 4.556 0.000 0.000 0.258 204 H C -2.312 172.957 175.328 -0.099 0.000 1.271 204 H CA -1.663 54.288 56.048 -0.160 0.000 1.462 204 H CB 1.482 31.152 29.762 -0.154 0.000 1.467 204 H HN 0.374 nan 8.280 nan 0.000 0.501 205 P HA -0.190 nan 4.420 nan 0.000 0.216 205 P C 1.481 178.644 177.300 -0.229 0.000 1.154 205 P CA 2.105 65.076 63.100 -0.214 0.000 0.865 205 P CB 0.203 31.789 31.700 -0.190 0.000 0.789 206 A N -0.204 122.359 122.820 -0.428 0.000 1.948 206 A HA -0.216 4.104 4.320 0.000 0.000 0.220 206 A C 2.096 179.657 177.584 -0.038 0.000 1.177 206 A CA 2.577 54.466 52.037 -0.247 0.000 0.636 206 A CB -1.382 17.439 19.000 -0.298 0.000 0.815 206 A HN 0.389 nan 8.150 nan 0.000 0.449 207 S N -2.338 113.407 115.700 0.075 0.000 2.578 207 S HA 0.338 4.808 4.470 0.000 0.000 0.231 207 S C 0.366 175.021 174.600 0.091 0.000 0.994 207 S CA 0.632 58.926 58.200 0.156 0.000 0.956 207 S CB -0.266 63.096 63.200 0.270 0.000 0.870 207 S HN 0.863 nan 8.310 nan 0.000 0.494 208 S N 1.602 117.325 115.700 0.038 0.000 3.572 208 S HA -0.111 4.359 4.470 0.000 0.000 0.394 208 S C 0.102 174.720 174.600 0.029 0.000 0.923 208 S CA 0.848 59.058 58.200 0.015 0.000 1.291 208 S CB -2.465 60.741 63.200 0.010 0.000 0.914 208 S HN 1.266 nan 8.310 nan 0.000 0.545 209 T N -1.691 112.888 114.554 0.043 0.000 3.031 209 T HA 0.643 4.993 4.350 0.000 0.000 0.305 209 T C -1.018 173.685 174.700 0.004 0.000 0.985 209 T CA -0.909 61.207 62.100 0.026 0.000 1.008 209 T CB 1.913 70.802 68.868 0.035 0.000 1.005 209 T HN 0.426 nan 8.240 nan 0.000 0.444 210 K N 2.809 123.198 120.400 -0.018 0.000 2.221 210 K HA 0.750 5.070 4.320 0.000 0.000 0.258 210 K C -0.784 175.788 176.600 -0.047 0.000 0.944 210 K CA -0.863 55.400 56.287 -0.040 0.000 0.823 210 K CB 1.629 34.105 32.500 -0.041 0.000 1.113 210 K HN 0.753 nan 8.250 nan 0.000 0.431 211 V N -0.020 119.853 119.914 -0.068 0.000 2.808 211 V HA 0.544 4.664 4.120 0.000 0.000 0.308 211 V C -1.327 174.713 176.094 -0.090 0.000 1.099 211 V CA -0.978 61.280 62.300 -0.070 0.000 0.920 211 V CB 1.910 33.688 31.823 -0.074 0.000 1.014 211 V HN 0.717 nan 8.190 nan 0.000 0.425 212 D N 2.555 122.912 120.400 -0.071 0.000 2.268 212 D HA 0.704 5.344 4.640 0.000 0.000 0.249 212 D C -0.773 175.492 176.300 -0.058 0.000 1.008 212 D CA -0.355 53.598 54.000 -0.078 0.000 0.939 212 D CB 2.333 43.103 40.800 -0.049 0.000 1.170 212 D HN 0.703 nan 8.370 nan 0.000 0.468 213 K N 1.434 121.799 120.400 -0.057 0.000 2.716 213 K HA 0.186 4.506 4.320 0.000 0.000 0.249 213 K C -1.029 175.597 176.600 0.044 0.000 1.004 213 K CA -0.665 55.617 56.287 -0.008 0.000 0.968 213 K CB 0.926 33.413 32.500 -0.020 0.000 1.214 213 K HN 0.166 nan 8.250 nan 0.000 0.476 214 K N 4.086 124.532 120.400 0.076 0.000 2.382 214 K HA 0.228 4.548 4.320 0.000 0.000 0.275 214 K C -0.315 176.398 176.600 0.188 0.000 1.009 214 K CA -0.149 56.217 56.287 0.132 0.000 0.970 214 K CB 0.448 33.015 32.500 0.112 0.000 0.934 214 K HN 0.515 nan 8.250 nan 0.000 0.479 215 I N 6.615 127.351 120.570 0.277 0.000 2.328 215 I HA 0.179 4.349 4.170 0.000 0.000 0.287 215 I C -0.319 176.099 176.117 0.501 0.000 1.012 215 I CA -0.676 60.826 61.300 0.336 0.000 1.195 215 I CB 0.507 38.687 38.000 0.300 0.000 1.350 215 I HN 0.483 nan 8.210 nan 0.000 0.464 216 V N 5.878 126.026 119.914 0.390 0.000 2.864 216 V HA 0.744 4.864 4.120 0.000 0.000 0.314 216 V C -2.423 173.878 176.094 0.346 0.000 1.073 216 V CA -1.988 60.502 62.300 0.317 0.000 0.956 216 V CB 1.624 33.518 31.823 0.117 0.000 1.023 216 V HN 0.524 nan 8.190 nan 0.000 0.435 217 P HA 0.197 nan 4.420 nan 0.000 0.269 217 P C -0.627 176.753 177.300 0.133 0.000 1.217 217 P CA -0.210 63.011 63.100 0.203 0.000 0.783 217 P CB 0.515 32.181 31.700 -0.056 0.000 0.898 218 R N 1.418 121.999 120.500 0.134 0.000 2.438 218 R HA 0.098 4.439 4.340 0.000 0.000 0.287 218 R C 0.873 177.204 176.300 0.053 0.000 1.077 218 R CA -0.410 55.743 56.100 0.089 0.000 1.034 218 R CB 0.010 30.361 30.300 0.084 0.000 0.993 218 R HN 0.571 nan 8.270 nan 0.000 0.459 219 D N 0.000 120.424 120.400 0.040 0.000 6.856 219 D HA 0.000 4.640 4.640 0.000 0.000 0.175 219 D CA 0.000 54.014 54.000 0.023 0.000 0.868 219 D CB 0.000 40.813 40.800 0.022 0.000 0.688 219 D HN 0.000 nan 8.370 nan 0.000 0.683