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 3o2d_1_L DATA FIRST_RESID 1 DATA SEQUENCE DIVMTQSPDS LAVSLGERVT MNcKSSQSLK NYLAWYQQKP GQSPKLLIYW DATA SEQUENCE ASTRESGVPD RFSGSGSGTD FTLTISSVQA EDVAVYYcQQ YYSYRTFGGG DATA SEQUENCE TKLEIKRTVA APSVFIFPPS DEQLKSGTAS VVcLLNNFYP REAKVQWKVD DATA SEQUENCE NALQSGNSQE SVTEQDSKDS TYSLSSTLTL SKADYEKHKV YAcEVTHQGL DATA SEQUENCE SSPVTKSFNR 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.324 176.300 0.039 0.000 2.045 1 D CA 0.000 54.020 54.000 0.034 0.000 0.868 1 D CB 0.000 40.814 40.800 0.024 0.000 0.688 2 I N 0.946 121.546 120.570 0.050 0.000 2.556 2 I HA 0.150 4.321 4.170 0.000 0.000 0.284 2 I C 0.221 176.353 176.117 0.025 0.000 1.114 2 I CA -0.377 60.943 61.300 0.034 0.000 1.418 2 I CB 0.626 38.644 38.000 0.031 0.000 1.394 2 I HN 0.024 nan 8.210 nan 0.000 0.552 3 V N 7.594 127.523 119.914 0.025 0.000 2.406 3 V HA 0.267 4.387 4.120 0.000 0.000 0.272 3 V C 0.373 176.486 176.094 0.031 0.000 1.043 3 V CA -0.477 61.841 62.300 0.031 0.000 0.915 3 V CB 1.081 32.924 31.823 0.033 0.000 0.988 3 V HN 0.554 nan 8.190 nan 0.000 0.466 4 M N 4.140 123.761 119.600 0.036 0.000 2.180 4 M HA 0.437 4.918 4.480 0.000 0.000 0.350 4 M C -0.163 176.176 176.300 0.066 0.000 1.125 4 M CA -0.077 55.244 55.300 0.036 0.000 1.031 4 M CB 1.188 33.793 32.600 0.008 0.000 1.623 4 M HN 0.543 nan 8.290 nan 0.000 0.451 5 T N 3.668 118.266 114.554 0.073 0.000 2.809 5 T HA 0.492 4.843 4.350 0.000 0.000 0.284 5 T C -0.154 174.610 174.700 0.108 0.000 0.992 5 T CA -0.660 61.492 62.100 0.087 0.000 0.957 5 T CB 1.745 70.658 68.868 0.075 0.000 0.942 5 T HN 0.501 nan 8.240 nan 0.000 0.439 6 Q N 1.696 121.568 119.800 0.121 0.000 2.266 6 Q HA 0.760 5.100 4.340 0.000 0.000 0.261 6 Q C -0.497 175.579 176.000 0.127 0.000 0.985 6 Q CA -0.862 55.031 55.803 0.150 0.000 0.873 6 Q CB 1.914 30.753 28.738 0.170 0.000 1.306 6 Q HN 0.828 nan 8.270 nan 0.000 0.447 7 S N 0.492 116.274 115.700 0.136 0.000 2.537 7 S HA 0.645 5.115 4.470 0.000 0.000 0.271 7 S C -2.899 171.763 174.600 0.103 0.000 1.148 7 S CA -1.281 56.981 58.200 0.104 0.000 0.868 7 S CB 1.862 65.114 63.200 0.085 0.000 1.115 7 S HN 0.343 nan 8.310 nan 0.000 0.461 8 P HA 0.396 nan 4.420 nan 0.000 0.277 8 P C -0.135 177.209 177.300 0.074 0.000 1.271 8 P CA -0.217 62.924 63.100 0.069 0.000 0.795 8 P CB 0.512 32.245 31.700 0.055 0.000 1.101 9 D N -1.165 119.274 120.400 0.064 0.000 2.178 9 D HA -0.052 4.589 4.640 0.000 0.000 0.201 9 D C 0.844 177.179 176.300 0.059 0.000 0.980 9 D CA 1.543 55.579 54.000 0.060 0.000 0.842 9 D CB -0.048 40.784 40.800 0.053 0.000 0.948 9 D HN 0.497 nan 8.370 nan 0.000 0.472 10 S N -0.986 114.751 115.700 0.061 0.000 2.570 10 S HA 0.616 5.086 4.470 0.000 0.000 0.270 10 S C -1.373 173.266 174.600 0.065 0.000 1.149 10 S CA -0.997 57.243 58.200 0.067 0.000 0.837 10 S CB 2.439 65.677 63.200 0.065 0.000 1.124 10 S HN -0.018 nan 8.310 nan 0.000 0.465 11 L N 1.036 122.302 121.223 0.071 0.000 2.513 11 L HA 0.855 5.195 4.340 0.000 0.000 0.261 11 L C -0.894 176.018 176.870 0.070 0.000 0.945 11 L CA -0.268 54.607 54.840 0.059 0.000 0.848 11 L CB 1.890 43.977 42.059 0.046 0.000 1.334 11 L HN 1.268 nan 8.230 nan 0.000 0.407 12 A N 3.961 126.821 122.820 0.067 0.000 2.318 12 A HA 0.890 5.210 4.320 0.000 0.000 0.317 12 A C -1.424 176.193 177.584 0.055 0.000 1.159 12 A CA -0.490 51.596 52.037 0.082 0.000 0.799 12 A CB 1.381 20.447 19.000 0.110 0.000 1.194 12 A HN 0.478 nan 8.150 nan 0.000 0.479 13 V N 1.661 121.601 119.914 0.042 0.000 2.841 13 V HA 0.421 4.542 4.120 0.000 0.000 0.310 13 V C 0.244 176.337 176.094 -0.001 0.000 1.090 13 V CA -0.719 61.588 62.300 0.011 0.000 0.930 13 V CB 2.299 34.113 31.823 -0.015 0.000 1.014 13 V HN 0.940 nan 8.190 nan 0.000 0.425 14 S N 3.642 119.335 115.700 -0.012 0.000 2.576 14 S HA 0.472 4.943 4.470 0.000 0.000 0.276 14 S C 0.035 174.606 174.600 -0.049 0.000 1.339 14 S CA -0.517 57.664 58.200 -0.032 0.000 1.039 14 S CB 0.473 63.658 63.200 -0.024 0.000 0.902 14 S HN 0.532 nan 8.310 nan 0.000 0.516 15 L N 2.292 123.476 121.223 -0.066 0.000 2.615 15 L HA 0.108 4.449 4.340 0.000 0.000 0.284 15 L C 1.624 178.458 176.870 -0.060 0.000 1.237 15 L CA 0.944 55.743 54.840 -0.067 0.000 0.905 15 L CB -0.442 41.572 42.059 -0.074 0.000 1.149 15 L HN 1.117 nan 8.230 nan 0.000 0.499 16 G N 1.554 110.314 108.800 -0.066 0.000 2.253 16 G HA2 -0.219 3.742 3.960 0.000 0.000 0.251 16 G HA3 -0.219 3.742 3.960 0.000 0.000 0.251 16 G C 0.384 175.243 174.900 -0.068 0.000 0.998 16 G CA -0.125 44.936 45.100 -0.066 0.000 0.621 16 G HN 0.548 nan 8.290 nan 0.000 0.524 17 E N 0.364 120.526 120.200 -0.063 0.000 2.376 17 E HA 0.486 4.837 4.350 0.000 0.000 0.254 17 E C 0.835 177.385 176.600 -0.083 0.000 1.213 17 E CA -0.617 55.746 56.400 -0.061 0.000 0.945 17 E CB 0.490 30.162 29.700 -0.046 0.000 1.057 17 E HN 0.544 nan 8.360 nan 0.000 0.479 18 R N -0.071 120.381 120.500 -0.080 0.000 2.500 18 R HA 0.444 4.785 4.340 0.000 0.000 0.275 18 R C -1.016 175.225 176.300 -0.098 0.000 1.051 18 R CA -0.434 55.606 56.100 -0.100 0.000 1.088 18 R CB 0.732 30.980 30.300 -0.086 0.000 1.063 18 R HN 0.192 nan 8.270 nan 0.000 0.511 19 V N 2.437 122.273 119.914 -0.130 0.000 2.638 19 V HA 0.368 4.488 4.120 0.000 0.000 0.306 19 V C -0.734 175.272 176.094 -0.146 0.000 1.052 19 V CA -0.619 61.603 62.300 -0.130 0.000 0.885 19 V CB 2.367 34.088 31.823 -0.170 0.000 0.999 19 V HN 0.857 nan 8.190 nan 0.000 0.424 20 T N 6.153 120.641 114.554 -0.110 0.000 2.848 20 T HA 0.688 5.038 4.350 0.000 0.000 0.285 20 T C -0.559 174.095 174.700 -0.077 0.000 0.995 20 T CA -0.339 61.699 62.100 -0.103 0.000 0.970 20 T CB 1.226 70.059 68.868 -0.058 0.000 0.976 20 T HN 0.502 nan 8.240 nan 0.000 0.441 21 M N 3.509 123.051 119.600 -0.097 0.000 2.326 21 M HA 0.430 4.910 4.480 0.000 0.000 0.306 21 M C -0.222 176.154 176.300 0.127 0.000 1.054 21 M CA -0.727 54.572 55.300 -0.002 0.000 0.922 21 M CB 1.933 34.505 32.600 -0.047 0.000 1.632 21 M HN 0.426 nan 8.290 nan 0.000 0.436 22 N N 1.658 120.483 118.700 0.209 0.000 2.417 22 N HA 0.593 5.334 4.740 0.000 0.000 0.300 22 N C -2.007 173.722 175.510 0.366 0.000 1.102 22 N CA -0.331 52.881 53.050 0.270 0.000 0.886 22 N CB 2.036 40.620 38.487 0.161 0.000 1.203 22 N HN 0.835 nan 8.380 nan 0.000 0.496 23 c N 3.690 122.535 118.600 0.409 0.000 2.481 23 c HA 0.536 5.106 4.570 0.000 0.000 0.324 23 c C -0.880 173.377 174.090 0.277 0.000 1.170 23 c CA -0.737 55.765 56.329 0.288 0.000 1.361 23 c CB 0.459 43.043 42.510 0.123 0.000 1.977 23 c HN 0.832 nan 8.230 nan 0.000 0.459 24 K N 4.308 124.819 120.400 0.184 0.000 2.426 24 K HA 0.676 4.996 4.320 0.000 0.000 0.254 24 K C -0.285 176.388 176.600 0.122 0.000 0.936 24 K CA -0.020 56.363 56.287 0.160 0.000 0.801 24 K CB 1.725 34.288 32.500 0.105 0.000 1.139 24 K HN 0.902 nan 8.250 nan 0.000 0.424 25 S N 1.389 117.170 115.700 0.135 0.000 2.651 25 S HA 0.160 4.630 4.470 0.000 0.000 0.291 25 S C 0.910 175.536 174.600 0.044 0.000 1.141 25 S CA -0.506 57.737 58.200 0.072 0.000 1.027 25 S CB 1.582 64.818 63.200 0.059 0.000 1.043 25 S HN 0.673 nan 8.310 nan 0.000 0.530 26 S N -0.103 115.611 115.700 0.024 0.000 2.522 26 S HA 0.035 4.505 4.470 0.000 0.000 0.227 26 S C 0.533 175.132 174.600 -0.002 0.000 0.986 26 S CA 0.215 58.424 58.200 0.015 0.000 0.929 26 S CB -0.764 62.447 63.200 0.017 0.000 0.769 26 S HN 0.965 nan 8.310 nan 0.000 0.529 27 Q N -0.035 119.754 119.800 -0.019 0.000 2.511 27 Q HA 0.579 4.920 4.340 0.000 0.000 0.289 27 Q C -1.016 174.919 176.000 -0.108 0.000 1.021 27 Q CA -0.854 54.915 55.803 -0.056 0.000 0.785 27 Q CB 1.150 29.854 28.738 -0.057 0.000 1.472 27 Q HN -0.003 nan 8.270 nan 0.000 0.411 28 S N 1.149 116.759 115.700 -0.149 0.000 2.552 28 S HA 0.250 4.720 4.470 0.000 0.000 0.289 28 S C 0.038 174.374 174.600 -0.440 0.000 1.304 28 S CA -0.145 57.944 58.200 -0.185 0.000 1.063 28 S CB -0.178 62.931 63.200 -0.153 0.000 0.848 28 S HN 0.457 nan 8.310 nan 0.000 0.499 29 L N 3.509 124.587 121.223 -0.243 0.000 2.693 29 L HA 0.519 4.859 4.340 0.000 0.000 0.253 29 L C 0.523 177.392 176.870 -0.002 0.000 1.155 29 L CA -1.468 53.178 54.840 -0.325 0.000 1.026 29 L CB 0.048 42.085 42.059 -0.036 0.000 1.817 29 L HN 0.625 nan 8.230 nan 0.000 0.556 30 K N 1.448 121.884 120.400 0.059 0.000 2.462 30 K HA -0.200 4.120 4.320 0.000 0.000 0.249 30 K C -0.622 176.169 176.600 0.319 0.000 1.067 30 K CA 0.577 56.871 56.287 0.013 0.000 1.118 30 K CB -0.382 31.832 32.500 -0.477 0.000 0.712 30 K HN 0.425 nan 8.250 nan 0.000 0.426 31 N N 2.392 121.295 118.700 0.339 0.000 2.414 31 N HA 0.060 4.801 4.740 0.000 0.000 0.256 31 N C -0.742 174.993 175.510 0.375 0.000 1.029 31 N CA -0.157 53.145 53.050 0.419 0.000 0.948 31 N CB 0.529 39.286 38.487 0.451 0.000 1.102 31 N HN 0.325 nan 8.380 nan 0.000 0.496 32 Y N 2.393 122.734 120.300 0.068 0.000 2.724 32 Y HA 0.249 4.799 4.550 0.000 0.000 0.354 32 Y C 0.066 175.288 175.900 -1.130 0.000 1.270 32 Y CA -0.291 57.476 58.100 -0.556 0.000 1.902 32 Y CB -0.139 38.122 38.460 -0.331 0.000 1.981 32 Y HN 0.379 nan 8.280 nan 0.000 0.428 33 L N 1.120 121.956 121.223 -0.645 0.000 2.436 33 L HA 0.929 5.269 4.340 0.000 0.000 0.268 33 L C -1.013 175.771 176.870 -0.144 0.000 0.974 33 L CA -0.549 53.974 54.840 -0.529 0.000 0.826 33 L CB 1.576 43.117 42.059 -0.863 0.000 1.291 33 L HN 0.206 nan 8.230 nan 0.000 0.406 34 A N 3.198 125.964 122.820 -0.090 0.000 2.384 34 A HA 0.863 5.184 4.320 0.000 0.000 0.312 34 A C -2.089 175.357 177.584 -0.230 0.000 1.113 34 A CA -0.487 51.524 52.037 -0.043 0.000 0.779 34 A CB 0.947 19.949 19.000 0.003 0.000 1.307 34 A HN 0.716 nan 8.150 nan 0.000 0.436 35 W N -0.379 120.855 121.300 -0.109 0.000 2.736 35 W HA 0.683 5.343 4.660 0.001 0.000 0.335 35 W C -1.233 175.158 176.519 -0.212 0.000 1.059 35 W CA 0.078 57.430 57.345 0.012 0.000 1.226 35 W CB 1.584 31.084 29.460 0.066 0.000 1.416 35 W HN 0.609 nan 8.180 nan 0.000 0.505 36 Y N 0.720 121.292 120.300 0.454 0.000 2.536 36 Y HA 0.411 4.961 4.550 0.000 0.000 0.347 36 Y C -0.215 175.841 175.900 0.261 0.000 1.000 36 Y CA -1.515 56.764 58.100 0.299 0.000 1.051 36 Y CB 2.053 40.671 38.460 0.263 0.000 1.259 36 Y HN 0.298 nan 8.280 nan 0.000 0.468 37 Q N 2.211 122.138 119.800 0.211 0.000 2.331 37 Q HA 0.362 4.702 4.340 0.000 0.000 0.267 37 Q C -1.478 174.495 176.000 -0.046 0.000 1.006 37 Q CA -0.819 54.920 55.803 -0.106 0.000 0.818 37 Q CB 1.636 30.282 28.738 -0.154 0.000 1.276 37 Q HN 0.786 nan 8.270 nan 0.000 0.450 38 Q N 4.128 123.865 119.800 -0.105 0.000 2.363 38 Q HA 0.319 4.659 4.340 0.000 0.000 0.265 38 Q C -1.265 174.693 176.000 -0.069 0.000 1.032 38 Q CA -0.475 55.319 55.803 -0.016 0.000 0.746 38 Q CB 1.179 29.983 28.738 0.110 0.000 1.237 38 Q HN 0.501 nan 8.270 nan 0.000 0.475 39 K N 3.744 124.111 120.400 -0.054 0.000 2.154 39 K HA 0.350 4.670 4.320 0.000 0.000 0.264 39 K C -2.281 174.311 176.600 -0.013 0.000 1.008 39 K CA -1.734 54.531 56.287 -0.037 0.000 0.937 39 K CB 0.573 33.062 32.500 -0.020 0.000 1.002 39 K HN 0.472 nan 8.250 nan 0.000 0.469 40 P HA -0.078 nan 4.420 nan 0.000 0.265 40 P C 0.566 177.867 177.300 0.003 0.000 1.193 40 P CA 0.669 63.774 63.100 0.008 0.000 0.765 40 P CB 0.568 32.277 31.700 0.016 0.000 0.823 41 G N 2.105 110.905 108.800 0.001 0.000 2.225 41 G HA2 -0.233 3.727 3.960 0.000 0.000 0.254 41 G HA3 -0.233 3.727 3.960 0.000 0.000 0.254 41 G C 0.088 174.981 174.900 -0.011 0.000 0.988 41 G CA 0.022 45.119 45.100 -0.004 0.000 0.625 41 G HN 0.617 nan 8.290 nan 0.000 0.527 42 Q N 0.195 119.987 119.800 -0.013 0.000 2.333 42 Q HA 0.698 5.038 4.340 0.000 0.000 0.266 42 Q C 0.017 176.000 176.000 -0.028 0.000 1.053 42 Q CA -0.499 55.294 55.803 -0.017 0.000 0.890 42 Q CB 1.441 30.172 28.738 -0.012 0.000 1.337 42 Q HN 0.219 nan 8.270 nan 0.000 0.474 43 S N 1.633 117.315 115.700 -0.031 0.000 2.593 43 S HA 0.237 4.707 4.470 0.000 0.000 0.269 43 S C -2.225 172.355 174.600 -0.033 0.000 1.334 43 S CA -0.873 57.298 58.200 -0.048 0.000 1.015 43 S CB 0.029 63.206 63.200 -0.039 0.000 0.912 43 S HN 0.336 nan 8.310 nan 0.000 0.541 44 P HA 0.191 nan 4.420 nan 0.000 0.269 44 P C -0.649 176.712 177.300 0.102 0.000 1.215 44 P CA -0.208 62.897 63.100 0.008 0.000 0.780 44 P CB 0.422 32.047 31.700 -0.126 0.000 0.898 45 K N 2.656 123.161 120.400 0.175 0.000 2.397 45 K HA 0.357 4.678 4.320 0.000 0.000 0.253 45 K C -0.996 175.717 176.600 0.188 0.000 0.932 45 K CA -1.017 55.363 56.287 0.155 0.000 0.795 45 K CB 1.125 33.654 32.500 0.050 0.000 1.159 45 K HN 0.273 nan 8.250 nan 0.000 0.424 46 L N 5.530 126.825 121.223 0.119 0.000 2.513 46 L HA 0.063 4.403 4.340 0.000 0.000 0.272 46 L C 0.135 176.934 176.870 -0.117 0.000 1.187 46 L CA 0.683 55.428 54.840 -0.158 0.000 0.895 46 L CB 0.326 42.309 42.059 -0.127 0.000 1.147 46 L HN 0.858 nan 8.230 nan 0.000 0.483 47 L N 5.221 126.354 121.223 -0.150 0.000 2.433 47 L HA 0.370 4.710 4.340 0.000 0.000 0.200 47 L C 0.212 177.057 176.870 -0.042 0.000 1.059 47 L CA 0.135 54.907 54.840 -0.113 0.000 0.835 47 L CB 0.220 42.189 42.059 -0.151 0.000 1.076 47 L HN 0.488 nan 8.230 nan 0.000 0.481 48 I N -0.993 119.582 120.570 0.009 0.000 2.722 48 I HA 0.274 4.445 4.170 0.000 0.000 0.295 48 I C -1.473 174.693 176.117 0.082 0.000 1.161 48 I CA -0.846 60.477 61.300 0.038 0.000 1.032 48 I CB 2.588 40.681 38.000 0.154 0.000 1.244 48 I HN -0.047 nan 8.210 nan 0.000 0.421 49 Y N 0.666 120.959 120.300 -0.012 0.000 2.644 49 Y HA 0.550 5.101 4.550 0.001 0.000 0.338 49 Y C -0.638 175.296 175.900 0.057 0.000 1.119 49 Y CA -1.952 56.086 58.100 -0.102 0.000 1.060 49 Y CB 0.529 38.767 38.460 -0.370 0.000 1.294 49 Y HN 0.688 nan 8.280 nan 0.000 0.472 50 W N 1.123 122.603 121.300 0.300 0.000 5.271 50 W HA -0.209 4.451 4.660 -0.001 0.000 0.364 50 W C 1.217 177.785 176.519 0.081 0.000 1.342 50 W CA 1.296 58.718 57.345 0.129 0.000 0.899 50 W CB -1.538 27.972 29.460 0.083 0.000 2.450 50 W HN 1.373 nan 8.180 nan 0.000 1.508 51 A N -2.366 120.613 122.820 0.265 0.000 3.870 51 A HA -0.444 3.877 4.320 0.000 0.000 0.246 51 A C 1.512 179.274 177.584 0.296 0.000 0.669 51 A CA 2.897 55.105 52.037 0.285 0.000 1.221 51 A CB -2.013 17.225 19.000 0.397 0.000 1.199 51 A HN 1.393 nan 8.150 nan 0.000 0.685 52 S N -2.867 112.948 115.700 0.193 0.000 2.820 52 S HA 0.389 4.859 4.470 0.000 0.000 0.265 52 S C 0.171 174.773 174.600 0.003 0.000 1.043 52 S CA 0.867 59.133 58.200 0.111 0.000 1.245 52 S CB 0.015 63.282 63.200 0.112 0.000 1.187 52 S HN 0.904 nan 8.310 nan 0.000 0.673 53 T N 3.311 117.802 114.554 -0.105 0.000 2.749 53 T HA 0.388 4.738 4.350 0.000 0.000 0.295 53 T C -0.155 174.293 174.700 -0.419 0.000 0.936 53 T CA -0.274 61.646 62.100 -0.300 0.000 1.060 53 T CB 0.913 69.496 68.868 -0.475 0.000 0.904 53 T HN 0.300 nan 8.240 nan 0.000 0.500 54 R N 2.488 122.866 120.500 -0.203 0.000 2.401 54 R HA 0.137 4.477 4.340 0.000 0.000 0.299 54 R C 0.403 176.652 176.300 -0.084 0.000 1.064 54 R CA -0.514 55.523 56.100 -0.106 0.000 1.000 54 R CB 0.420 30.709 30.300 -0.018 0.000 0.973 54 R HN 0.525 nan 8.270 nan 0.000 0.438 55 E N 2.472 122.673 120.200 0.002 0.000 2.413 55 E HA -0.065 4.285 4.350 0.000 0.000 0.263 55 E C -0.782 175.865 176.600 0.078 0.000 1.015 55 E CA 0.376 56.857 56.400 0.135 0.000 0.916 55 E CB 0.861 30.631 29.700 0.115 0.000 0.947 55 E HN 0.473 nan 8.360 nan 0.000 0.440 56 S N 3.034 118.792 115.700 0.097 0.000 2.575 56 S HA 0.303 4.773 4.470 0.000 0.000 0.295 56 S C 1.105 175.731 174.600 0.043 0.000 1.267 56 S CA 1.091 59.329 58.200 0.063 0.000 1.074 56 S CB -0.674 62.562 63.200 0.061 0.000 0.829 56 S HN 1.053 nan 8.310 nan 0.000 0.497 57 G N 3.036 111.859 108.800 0.039 0.000 2.217 57 G HA2 -0.231 3.730 3.960 0.000 0.000 0.246 57 G HA3 -0.231 3.730 3.960 0.000 0.000 0.246 57 G C 0.102 175.028 174.900 0.042 0.000 0.990 57 G CA -0.003 45.119 45.100 0.036 0.000 0.627 57 G HN 1.043 nan 8.290 nan 0.000 0.522 58 V N 3.123 123.061 119.914 0.041 0.000 2.530 58 V HA 0.437 4.557 4.120 0.000 0.000 0.282 58 V C -1.287 174.885 176.094 0.129 0.000 1.048 58 V CA -1.184 61.148 62.300 0.053 0.000 0.997 58 V CB 1.186 33.004 31.823 -0.008 0.000 0.987 58 V HN 0.178 nan 8.190 nan 0.000 0.477 59 P HA 0.084 nan 4.420 nan 0.000 0.269 59 P C 0.277 177.689 177.300 0.188 0.000 1.209 59 P CA -0.153 63.060 63.100 0.188 0.000 0.776 59 P CB 0.453 32.273 31.700 0.199 0.000 0.876 60 D N 3.012 123.461 120.400 0.081 0.000 2.363 60 D HA -0.118 4.522 4.640 0.000 0.000 0.226 60 D C 1.344 177.638 176.300 -0.010 0.000 1.020 60 D CA 0.355 54.384 54.000 0.048 0.000 0.892 60 D CB -0.288 40.527 40.800 0.023 0.000 0.900 60 D HN 0.436 nan 8.370 nan 0.000 0.531 61 R N -0.071 120.386 120.500 -0.072 0.000 2.127 61 R HA -0.087 4.254 4.340 0.000 0.000 0.238 61 R C 0.191 176.289 176.300 -0.336 0.000 1.134 61 R CA 0.449 56.412 56.100 -0.228 0.000 0.975 61 R CB -0.841 29.263 30.300 -0.326 0.000 0.865 61 R HN 0.040 nan 8.270 nan 0.000 0.447 62 F N 2.519 122.425 119.950 -0.072 0.000 2.472 62 F HA 0.173 4.700 4.527 0.001 0.000 0.364 62 F C 0.423 176.159 175.800 -0.107 0.000 1.090 62 F CA -0.051 57.886 58.000 -0.107 0.000 1.188 62 F CB 1.224 40.180 39.000 -0.074 0.000 1.105 62 F HN 0.138 nan 8.300 nan 0.000 0.536 63 S N 2.094 117.795 115.700 0.002 0.000 2.549 63 S HA 0.889 5.359 4.470 0.000 0.000 0.280 63 S C -0.534 174.021 174.600 -0.075 0.000 1.109 63 S CA -0.798 57.389 58.200 -0.022 0.000 0.905 63 S CB 1.744 64.926 63.200 -0.030 0.000 1.081 63 S HN 0.817 nan 8.310 nan 0.000 0.477 64 G N 0.606 109.395 108.800 -0.019 0.000 2.454 64 G HA2 0.767 4.728 3.960 0.000 0.000 0.329 64 G HA3 0.767 4.728 3.960 0.000 0.000 0.329 64 G C -0.518 174.448 174.900 0.109 0.000 1.177 64 G CA -0.405 44.715 45.100 0.034 0.000 0.951 64 G HN 1.708 nan 8.290 nan 0.000 0.485 65 S N -1.202 114.611 115.700 0.188 0.000 2.661 65 S HA 0.918 5.389 4.470 0.000 0.000 0.268 65 S C -0.040 174.698 174.600 0.229 0.000 1.162 65 S CA 0.240 58.540 58.200 0.166 0.000 0.817 65 S CB 1.390 64.632 63.200 0.071 0.000 1.141 65 S HN 2.683 nan 8.310 nan 0.000 0.477 66 G N -0.155 108.695 108.800 0.084 0.000 2.525 66 G HA2 0.420 4.381 3.960 0.000 0.000 0.685 66 G HA3 0.420 4.381 3.960 0.000 0.000 0.685 66 G C -0.461 174.285 174.900 -0.257 0.000 1.290 66 G CA 0.011 45.030 45.100 -0.134 0.000 0.915 66 G HN 2.028 nan 8.290 nan 0.000 0.548 67 S N -1.427 113.878 115.700 -0.658 0.000 2.578 67 S HA 0.768 5.238 4.470 0.000 0.000 0.272 67 S C 1.071 175.381 174.600 -0.483 0.000 1.145 67 S CA 1.315 59.279 58.200 -0.393 0.000 0.835 67 S CB 0.900 64.034 63.200 -0.110 0.000 1.104 67 S HN 3.029 nan 8.310 nan 0.000 0.458 68 G N 2.397 111.119 108.800 -0.131 0.000 3.274 68 G HA2 -0.348 3.612 3.960 0.000 0.000 0.313 68 G HA3 -0.348 3.612 3.960 0.000 0.000 0.313 68 G C 0.904 175.785 174.900 -0.032 0.000 1.295 68 G CA 1.592 46.651 45.100 -0.068 0.000 1.004 68 G HN 2.042 nan 8.290 nan 0.000 0.614 69 T N -2.090 112.381 114.554 -0.138 0.000 3.040 69 T HA 0.504 4.854 4.350 0.000 0.000 0.266 69 T C -0.009 174.659 174.700 -0.052 0.000 1.005 69 T CA 1.173 63.273 62.100 0.000 0.000 0.906 69 T CB 0.772 69.637 68.868 -0.005 0.000 1.082 69 T HN 0.683 nan 8.240 nan 0.000 0.531 70 D N 0.088 120.237 120.400 -0.419 0.000 2.788 70 D HA 0.595 5.235 4.640 0.000 0.000 0.247 70 D C -1.492 174.488 176.300 -0.533 0.000 1.236 70 D CA -0.551 53.288 54.000 -0.268 0.000 0.898 70 D CB 1.178 41.893 40.800 -0.141 0.000 1.401 70 D HN 0.136 nan 8.370 nan 0.000 0.549 71 F N 0.881 120.920 119.950 0.148 0.000 2.603 71 F HA 0.641 5.169 4.527 0.001 0.000 0.317 71 F C 0.149 176.152 175.800 0.338 0.000 1.066 71 F CA -0.667 57.481 58.000 0.248 0.000 0.941 71 F CB 2.699 41.873 39.000 0.290 0.000 1.291 71 F HN 0.024 nan 8.300 nan 0.000 0.472 72 T N 2.601 117.445 114.554 0.483 0.000 2.916 72 T HA 0.538 4.888 4.350 0.000 0.000 0.298 72 T C -1.671 173.001 174.700 -0.047 0.000 1.031 72 T CA -0.464 61.775 62.100 0.230 0.000 0.993 72 T CB 1.846 70.762 68.868 0.081 0.000 1.045 72 T HN 0.439 nan 8.240 nan 0.000 0.454 73 L N 2.999 123.890 121.223 -0.554 0.000 2.307 73 L HA 0.710 5.050 4.340 0.000 0.000 0.284 73 L C -0.306 176.292 176.870 -0.454 0.000 1.023 73 L CA 0.237 54.542 54.840 -0.892 0.000 0.810 73 L CB 1.425 42.449 42.059 -1.725 0.000 1.231 73 L HN 0.641 nan 8.230 nan 0.000 0.423 74 T N 6.101 120.465 114.554 -0.316 0.000 2.856 74 T HA 0.617 4.967 4.350 0.000 0.000 0.283 74 T C -0.312 174.224 174.700 -0.273 0.000 1.008 74 T CA -0.208 61.749 62.100 -0.238 0.000 0.997 74 T CB 1.085 69.857 68.868 -0.160 0.000 0.992 74 T HN 0.417 nan 8.240 nan 0.000 0.454 75 I N 2.693 123.076 120.570 -0.313 0.000 2.382 75 I HA 0.199 4.369 4.170 0.000 0.000 0.285 75 I C 1.496 177.438 176.117 -0.292 0.000 1.007 75 I CA -0.604 60.441 61.300 -0.426 0.000 1.142 75 I CB 1.804 39.496 38.000 -0.513 0.000 1.289 75 I HN 0.764 nan 8.210 nan 0.000 0.453 76 S N 2.857 118.401 115.700 -0.259 0.000 2.402 76 S HA -0.066 4.404 4.470 0.000 0.000 0.229 76 S C 0.899 175.407 174.600 -0.153 0.000 1.021 76 S CA 0.437 58.535 58.200 -0.171 0.000 0.974 76 S CB 0.064 63.182 63.200 -0.137 0.000 0.800 76 S HN 0.589 nan 8.310 nan 0.000 0.484 77 S N 0.790 116.380 115.700 -0.183 0.000 2.609 77 S HA 0.455 4.926 4.470 0.000 0.000 0.250 77 S C -0.779 173.720 174.600 -0.168 0.000 1.112 77 S CA -0.736 57.376 58.200 -0.145 0.000 1.102 77 S CB 0.979 64.112 63.200 -0.112 0.000 1.124 77 S HN 0.234 nan 8.310 nan 0.000 0.460 78 V N 5.819 125.641 119.914 -0.153 0.000 2.585 78 V HA 0.240 4.361 4.120 0.000 0.000 0.296 78 V C 0.373 176.408 176.094 -0.099 0.000 1.035 78 V CA 0.124 62.338 62.300 -0.143 0.000 1.084 78 V CB 0.865 32.625 31.823 -0.105 0.000 0.953 78 V HN 0.740 nan 8.190 nan 0.000 0.483 79 Q N 2.720 122.471 119.800 -0.082 0.000 2.241 79 Q HA 0.560 4.900 4.340 0.000 0.000 0.262 79 Q C 1.234 177.222 176.000 -0.020 0.000 1.014 79 Q CA -0.123 55.653 55.803 -0.046 0.000 0.885 79 Q CB 1.723 30.442 28.738 -0.032 0.000 1.311 79 Q HN 0.718 nan 8.270 nan 0.000 0.461 80 A N 1.273 124.078 122.820 -0.025 0.000 1.917 80 A HA -0.258 4.062 4.320 0.000 0.000 0.219 80 A C 1.530 179.115 177.584 0.002 0.000 1.182 80 A CA 2.229 54.250 52.037 -0.027 0.000 0.633 80 A CB -0.531 18.444 19.000 -0.043 0.000 0.819 80 A HN 0.821 nan 8.150 nan 0.000 0.448 81 E N -0.425 119.790 120.200 0.024 0.000 2.472 81 E HA -0.122 4.228 4.350 0.000 0.000 0.200 81 E C 0.266 176.930 176.600 0.108 0.000 1.046 81 E CA 0.917 57.348 56.400 0.053 0.000 0.871 81 E CB -0.218 29.517 29.700 0.059 0.000 0.806 81 E HN 0.467 nan 8.360 nan 0.000 0.533 82 D N 0.954 121.432 120.400 0.131 0.000 2.355 82 D HA 0.015 4.655 4.640 0.000 0.000 0.218 82 D C 0.116 176.574 176.300 0.263 0.000 1.004 82 D CA 0.122 54.275 54.000 0.255 0.000 0.880 82 D CB 0.281 41.201 40.800 0.200 0.000 0.911 82 D HN 0.026 nan 8.370 nan 0.000 0.528 83 V N 1.264 121.264 119.914 0.143 0.000 2.509 83 V HA 0.325 4.445 4.120 0.000 0.000 0.297 83 V C 0.603 176.751 176.094 0.090 0.000 1.014 83 V CA 0.496 62.867 62.300 0.119 0.000 1.127 83 V CB 0.004 31.854 31.823 0.045 0.000 0.925 83 V HN 0.310 nan 8.190 nan 0.000 0.480 84 A N 4.819 127.688 122.820 0.082 0.000 2.415 84 A HA 0.674 4.995 4.320 0.000 0.000 0.294 84 A C -1.327 176.181 177.584 -0.126 0.000 1.019 84 A CA -0.523 51.461 52.037 -0.088 0.000 0.603 84 A CB 0.880 19.695 19.000 -0.308 0.000 1.382 84 A HN 0.548 nan 8.150 nan 0.000 0.483 85 V N 0.518 120.288 119.914 -0.239 0.000 2.483 85 V HA 0.563 4.683 4.120 0.000 0.000 0.295 85 V C -1.217 174.592 176.094 -0.475 0.000 1.035 85 V CA -0.276 61.879 62.300 -0.242 0.000 0.896 85 V CB 1.174 32.883 31.823 -0.191 0.000 0.986 85 V HN 0.685 nan 8.190 nan 0.000 0.447 86 Y N 3.533 123.772 120.300 -0.101 0.000 2.331 86 Y HA 0.626 5.176 4.550 0.000 0.000 0.338 86 Y C -0.487 175.424 175.900 0.018 0.000 0.992 86 Y CA -0.498 57.653 58.100 0.086 0.000 1.121 86 Y CB 1.413 39.982 38.460 0.183 0.000 1.184 86 Y HN 0.524 nan 8.280 nan 0.000 0.469 87 Y N 1.922 122.512 120.300 0.484 0.000 2.429 87 Y HA 0.540 5.090 4.550 0.001 0.000 0.342 87 Y C 0.179 176.290 175.900 0.353 0.000 1.004 87 Y CA -1.248 57.087 58.100 0.391 0.000 1.075 87 Y CB 1.364 40.002 38.460 0.297 0.000 1.214 87 Y HN 0.729 nan 8.280 nan 0.000 0.455 88 c N 1.544 120.207 118.600 0.106 0.000 2.358 88 c HA 0.817 5.387 4.570 0.000 0.000 0.354 88 c C -0.608 173.423 174.090 -0.098 0.000 1.183 88 c CA -0.677 55.367 56.329 -0.475 0.000 2.150 88 c CB 1.273 43.086 42.510 -1.162 0.000 2.361 88 c HN 0.903 nan 8.230 nan 0.000 0.535 89 Q N 1.251 120.922 119.800 -0.214 0.000 2.284 89 Q HA 0.460 4.800 4.340 0.000 0.000 0.269 89 Q C -1.483 174.360 176.000 -0.262 0.000 1.026 89 Q CA -0.108 55.530 55.803 -0.275 0.000 0.831 89 Q CB 2.074 30.601 28.738 -0.353 0.000 1.322 89 Q HN 0.943 nan 8.270 nan 0.000 0.419 90 Q N 2.066 121.708 119.800 -0.264 0.000 2.230 90 Q HA 0.344 4.684 4.340 0.000 0.000 0.253 90 Q C -0.995 174.933 176.000 -0.120 0.000 0.919 90 Q CA -0.233 55.421 55.803 -0.248 0.000 0.908 90 Q CB 0.615 29.248 28.738 -0.175 0.000 1.245 90 Q HN 0.685 nan 8.270 nan 0.000 0.437 91 Y N -0.069 120.224 120.300 -0.012 0.000 2.715 91 Y HA 0.336 4.886 4.550 0.000 0.000 0.255 91 Y C 0.171 176.147 175.900 0.127 0.000 1.139 91 Y CA -1.176 56.927 58.100 0.005 0.000 1.151 91 Y CB -0.392 38.036 38.460 -0.053 0.000 1.201 91 Y HN 0.763 nan 8.280 nan 0.000 0.556 92 Y N 1.533 121.752 120.300 -0.135 0.000 2.184 92 Y HA 0.079 4.630 4.550 0.002 0.000 0.290 92 Y C 0.781 176.570 175.900 -0.184 0.000 1.129 92 Y CA 1.488 59.463 58.100 -0.208 0.000 1.144 92 Y CB 0.378 38.722 38.460 -0.193 0.000 0.995 92 Y HN 0.234 nan 8.280 nan 0.000 0.513 93 S N 0.087 115.813 115.700 0.042 0.000 2.721 93 S HA 0.429 4.899 4.470 0.000 0.000 0.264 93 S C -1.253 173.412 174.600 0.107 0.000 1.161 93 S CA -0.618 57.580 58.200 -0.003 0.000 1.113 93 S CB -0.553 62.759 63.200 0.186 0.000 1.079 93 S HN 0.411 nan 8.310 nan 0.000 0.479 94 Y N 1.936 122.239 120.300 0.006 0.000 2.903 94 Y HA -0.260 4.289 4.550 -0.001 0.000 0.466 94 Y C 0.563 176.466 175.900 0.005 0.000 1.201 94 Y CA 0.988 59.092 58.100 0.006 0.000 2.493 94 Y CB -0.524 37.936 38.460 -0.000 0.000 1.237 94 Y HN 0.676 nan 8.280 nan 0.000 0.633 95 R N 0.114 120.692 120.500 0.130 0.000 2.584 95 R HA 0.720 5.060 4.340 0.000 0.000 0.276 95 R C -1.513 174.741 176.300 -0.075 0.000 1.046 95 R CA -0.607 55.478 56.100 -0.025 0.000 0.906 95 R CB 1.994 32.259 30.300 -0.058 0.000 1.215 95 R HN 0.618 nan 8.270 nan 0.000 0.449 96 T N 2.194 116.627 114.554 -0.202 0.000 2.982 96 T HA 0.554 4.905 4.350 0.000 0.000 0.321 96 T C -0.890 173.633 174.700 -0.294 0.000 1.229 96 T CA -0.524 61.498 62.100 -0.130 0.000 1.044 96 T CB 1.249 70.096 68.868 -0.035 0.000 1.184 96 T HN 0.247 nan 8.240 nan 0.000 0.477 97 F N 1.097 121.033 119.950 -0.024 0.000 2.458 97 F HA 0.659 5.186 4.527 0.000 0.000 0.330 97 F C 1.303 177.128 175.800 0.041 0.000 1.082 97 F CA -0.491 57.500 58.000 -0.016 0.000 0.995 97 F CB 1.203 40.146 39.000 -0.095 0.000 1.170 97 F HN 0.757 nan 8.300 nan 0.000 0.478 98 G N 0.340 109.295 108.800 0.258 0.000 2.651 98 G HA2 0.363 4.323 3.960 0.000 0.000 0.260 98 G HA3 0.363 4.323 3.960 0.000 0.000 0.260 98 G C 0.943 176.038 174.900 0.324 0.000 1.216 98 G CA -0.253 44.976 45.100 0.214 0.000 0.913 98 G HN 0.927 nan 8.290 nan 0.000 0.535 99 G N -1.541 107.400 108.800 0.235 0.000 2.920 99 G HA2 0.503 4.463 3.960 0.000 0.000 0.208 99 G HA3 0.503 4.463 3.960 0.000 0.000 0.208 99 G C 0.894 175.924 174.900 0.217 0.000 1.159 99 G CA 0.888 46.134 45.100 0.243 0.000 0.784 99 G HN 1.924 nan 8.290 nan 0.000 0.535 100 G N -1.664 107.181 108.800 0.075 0.000 2.650 100 G HA2 0.179 4.139 3.960 0.000 0.000 0.686 100 G HA3 0.179 4.139 3.960 0.000 0.000 0.686 100 G C -0.678 174.159 174.900 -0.104 0.000 1.205 100 G CA -0.419 44.459 45.100 -0.371 0.000 0.781 100 G HN 0.557 nan 8.290 nan 0.000 0.648 101 T N 1.643 116.159 114.554 -0.064 0.000 2.840 101 T HA 0.513 4.863 4.350 0.000 0.000 0.287 101 T C 0.169 174.922 174.700 0.088 0.000 0.991 101 T CA -0.590 61.550 62.100 0.067 0.000 0.964 101 T CB 1.567 70.527 68.868 0.152 0.000 0.954 101 T HN 0.712 nan 8.240 nan 0.000 0.438 102 K N 3.441 123.881 120.400 0.067 0.000 2.258 102 K HA 0.476 4.797 4.320 0.000 0.000 0.284 102 K C -0.777 175.907 176.600 0.140 0.000 1.051 102 K CA -0.733 55.606 56.287 0.087 0.000 0.923 102 K CB 0.493 33.030 32.500 0.062 0.000 1.046 102 K HN 0.353 nan 8.250 nan 0.000 0.474 103 L N 4.790 126.133 121.223 0.200 0.000 2.272 103 L HA 0.322 4.663 4.340 0.000 0.000 0.289 103 L C -1.063 175.898 176.870 0.151 0.000 1.032 103 L CA 0.219 55.171 54.840 0.187 0.000 0.810 103 L CB 1.156 43.376 42.059 0.268 0.000 1.205 103 L HN 0.692 nan 8.230 nan 0.000 0.422 104 E N 5.571 125.847 120.200 0.128 0.000 2.263 104 E HA 0.543 4.893 4.350 0.000 0.000 0.264 104 E C -1.047 175.620 176.600 0.112 0.000 0.923 104 E CA -0.871 55.612 56.400 0.140 0.000 0.802 104 E CB 2.573 32.383 29.700 0.184 0.000 1.228 104 E HN 0.466 nan 8.360 nan 0.000 0.417 105 I N 1.617 122.246 120.570 0.099 0.000 2.441 105 I HA 0.268 4.439 4.170 0.000 0.000 0.295 105 I C -0.373 175.755 176.117 0.019 0.000 0.994 105 I CA -0.910 60.405 61.300 0.025 0.000 1.144 105 I CB 1.634 39.610 38.000 -0.040 0.000 1.314 105 I HN 0.292 nan 8.210 nan 0.000 0.445 106 K N 6.186 126.576 120.400 -0.017 0.000 2.156 106 K HA 0.630 4.950 4.320 0.000 0.000 0.271 106 K C -0.651 175.779 176.600 -0.284 0.000 0.995 106 K CA -0.674 55.570 56.287 -0.073 0.000 0.890 106 K CB 1.725 34.270 32.500 0.075 0.000 1.073 106 K HN 0.553 nan 8.250 nan 0.000 0.454 107 R N -0.943 119.183 120.500 -0.624 0.000 2.906 107 R HA 0.380 4.720 4.340 0.000 0.000 0.258 107 R C -0.658 175.488 176.300 -0.257 0.000 1.156 107 R CA -1.019 54.824 56.100 -0.429 0.000 0.996 107 R CB -0.329 29.685 30.300 -0.477 0.000 1.259 107 R HN 0.588 nan 8.270 nan 0.000 0.462 108 T N -1.247 113.242 114.554 -0.107 0.000 2.856 108 T HA 0.284 4.634 4.350 0.000 0.000 0.306 108 T C 0.572 175.363 174.700 0.151 0.000 1.062 108 T CA -0.809 61.309 62.100 0.029 0.000 1.083 108 T CB 0.667 69.551 68.868 0.027 0.000 0.984 108 T HN 0.314 nan 8.240 nan 0.000 0.542 109 V N 1.689 121.738 119.914 0.226 0.000 2.763 109 V HA 0.451 4.571 4.120 0.000 0.000 0.306 109 V C 0.734 176.988 176.094 0.266 0.000 1.059 109 V CA 0.284 62.772 62.300 0.313 0.000 1.138 109 V CB 0.120 32.068 31.823 0.209 0.000 0.940 109 V HN 1.267 nan 8.190 nan 0.000 0.489 110 A N 4.412 127.442 122.820 0.350 0.000 2.381 110 A HA 0.826 5.147 4.320 0.000 0.000 0.299 110 A C -0.130 177.602 177.584 0.247 0.000 1.049 110 A CA -0.181 52.006 52.037 0.250 0.000 0.715 110 A CB 1.343 20.469 19.000 0.211 0.000 1.222 110 A HN 1.310 nan 8.150 nan 0.000 0.428 111 A N 3.878 126.789 122.820 0.151 0.000 2.371 111 A HA 0.731 5.051 4.320 0.000 0.000 0.257 111 A C -2.317 175.248 177.584 -0.031 0.000 1.089 111 A CA -1.259 50.806 52.037 0.046 0.000 0.794 111 A CB -0.289 18.745 19.000 0.058 0.000 1.029 111 A HN 0.581 nan 8.150 nan 0.000 0.488 112 P HA 0.250 nan 4.420 nan 0.000 0.278 112 P C -0.634 176.623 177.300 -0.072 0.000 1.238 112 P CA -0.217 62.842 63.100 -0.068 0.000 0.794 112 P CB 1.041 32.554 31.700 -0.310 0.000 0.955 113 S N 0.837 116.530 115.700 -0.011 0.000 2.499 113 S HA 0.382 4.853 4.470 0.000 0.000 0.279 113 S C 0.131 174.544 174.600 -0.311 0.000 1.219 113 S CA -0.611 57.495 58.200 -0.155 0.000 1.062 113 S CB 0.652 63.838 63.200 -0.023 0.000 0.978 113 S HN 0.199 nan 8.310 nan 0.000 0.489 114 V N 4.033 123.603 119.914 -0.574 0.000 2.483 114 V HA 0.623 4.744 4.120 0.000 0.000 0.295 114 V C -0.900 174.672 176.094 -0.870 0.000 1.035 114 V CA -0.554 61.452 62.300 -0.490 0.000 0.896 114 V CB 0.776 32.409 31.823 -0.316 0.000 0.986 114 V HN 0.795 nan 8.190 nan 0.000 0.447 115 F N 3.827 123.689 119.950 -0.146 0.000 2.578 115 F HA 0.645 5.173 4.527 0.000 0.000 0.311 115 F C -0.314 175.262 175.800 -0.373 0.000 1.094 115 F CA -0.525 57.296 58.000 -0.300 0.000 0.923 115 F CB 1.963 40.713 39.000 -0.416 0.000 1.230 115 F HN 0.309 nan 8.300 nan 0.000 0.450 116 I N 2.613 123.054 120.570 -0.215 0.000 2.530 116 I HA 0.597 4.767 4.170 0.000 0.000 0.297 116 I C -1.683 174.288 176.117 -0.244 0.000 1.011 116 I CA -0.692 60.558 61.300 -0.083 0.000 1.107 116 I CB 1.329 39.427 38.000 0.163 0.000 1.285 116 I HN 0.447 nan 8.210 nan 0.000 0.436 117 F N 7.600 127.680 119.950 0.218 0.000 2.518 117 F HA 0.545 5.072 4.527 0.001 0.000 0.323 117 F C -2.185 173.571 175.800 -0.072 0.000 1.129 117 F CA -2.263 55.763 58.000 0.043 0.000 0.920 117 F CB 1.283 40.308 39.000 0.041 0.000 1.160 117 F HN 0.255 nan 8.300 nan 0.000 0.440 118 P HA 0.198 nan 4.420 nan 0.000 0.274 118 P C -2.633 174.532 177.300 -0.224 0.000 1.246 118 P CA -1.530 61.235 63.100 -0.558 0.000 0.795 118 P CB -0.015 31.069 31.700 -1.026 0.000 1.006 119 P HA -0.004 nan 4.420 nan 0.000 0.269 119 P C 0.087 177.263 177.300 -0.207 0.000 1.209 119 P CA 0.248 63.178 63.100 -0.283 0.000 0.776 119 P CB 0.149 31.535 31.700 -0.523 0.000 0.876 120 S N 1.045 116.655 115.700 -0.151 0.000 2.585 120 S HA 0.082 4.552 4.470 0.000 0.000 0.273 120 S C 0.898 175.443 174.600 -0.091 0.000 1.339 120 S CA -0.407 57.729 58.200 -0.107 0.000 1.028 120 S CB 0.376 63.522 63.200 -0.091 0.000 0.906 120 S HN 0.343 nan 8.310 nan 0.000 0.528 121 D N 0.935 121.300 120.400 -0.058 0.000 2.149 121 D HA -0.154 4.486 4.640 0.000 0.000 0.198 121 D C 1.715 177.992 176.300 -0.038 0.000 0.990 121 D CA 1.631 55.611 54.000 -0.034 0.000 0.839 121 D CB -0.270 40.519 40.800 -0.018 0.000 0.948 121 D HN 0.884 nan 8.370 nan 0.000 0.460 122 E N 0.391 120.564 120.200 -0.044 0.000 2.072 122 E HA -0.206 4.144 4.350 0.000 0.000 0.191 122 E C 2.007 178.579 176.600 -0.048 0.000 0.985 122 E CA 0.778 57.153 56.400 -0.041 0.000 0.801 122 E CB 0.065 29.740 29.700 -0.042 0.000 0.750 122 E HN 0.271 nan 8.360 nan 0.000 0.452 123 Q N 0.331 120.092 119.800 -0.066 0.000 2.079 123 Q HA -0.146 4.194 4.340 0.000 0.000 0.200 123 Q C 2.437 178.394 176.000 -0.070 0.000 0.974 123 Q CA 1.110 56.869 55.803 -0.074 0.000 0.840 123 Q CB -0.018 28.660 28.738 -0.100 0.000 0.898 123 Q HN 0.349 nan 8.270 nan 0.000 0.430 124 L N 0.540 121.717 121.223 -0.076 0.000 2.042 124 L HA -0.237 4.103 4.340 0.000 0.000 0.210 124 L C 2.475 179.334 176.870 -0.019 0.000 1.076 124 L CA 1.489 56.299 54.840 -0.051 0.000 0.749 124 L CB -0.418 41.623 42.059 -0.030 0.000 0.893 124 L HN 0.171 nan 8.230 nan 0.000 0.432 125 K N 0.015 120.404 120.400 -0.018 0.000 2.113 125 K HA -0.190 4.131 4.320 0.000 0.000 0.208 125 K C 2.186 178.778 176.600 -0.012 0.000 1.047 125 K CA 1.845 58.126 56.287 -0.010 0.000 0.928 125 K CB -0.226 32.266 32.500 -0.012 0.000 0.716 125 K HN 0.405 nan 8.250 nan 0.000 0.446 126 S N -1.157 114.531 115.700 -0.021 0.000 2.562 126 S HA 0.099 4.569 4.470 0.000 0.000 0.221 126 S C 1.274 175.865 174.600 -0.016 0.000 0.975 126 S CA 0.470 58.659 58.200 -0.019 0.000 0.918 126 S CB 0.536 63.721 63.200 -0.025 0.000 0.772 126 S HN 0.442 nan 8.310 nan 0.000 0.531 127 G N -0.316 108.474 108.800 -0.016 0.000 2.148 127 G HA2 -0.135 3.826 3.960 0.000 0.000 0.203 127 G HA3 -0.135 3.826 3.960 0.000 0.000 0.203 127 G C 0.062 174.955 174.900 -0.012 0.000 0.993 127 G CA -0.002 45.094 45.100 -0.007 0.000 0.661 127 G HN 0.670 nan 8.290 nan 0.000 0.518 128 T N -0.195 114.338 114.554 -0.034 0.000 2.916 128 T HA 0.852 5.203 4.350 0.000 0.000 0.292 128 T C -0.382 174.255 174.700 -0.104 0.000 1.064 128 T CA 0.215 62.285 62.100 -0.050 0.000 1.011 128 T CB 2.169 71.006 68.868 -0.051 0.000 1.152 128 T HN 1.574 nan 8.240 nan 0.000 0.510 129 A N 1.318 124.057 122.820 -0.135 0.000 2.414 129 A HA 0.702 5.022 4.320 0.000 0.000 0.286 129 A C -0.582 176.867 177.584 -0.226 0.000 1.073 129 A CA -0.679 51.196 52.037 -0.270 0.000 0.727 129 A CB 1.150 19.896 19.000 -0.424 0.000 1.215 129 A HN 0.603 nan 8.150 nan 0.000 0.430 130 S N 1.024 116.595 115.700 -0.215 0.000 2.449 130 S HA 0.629 5.099 4.470 0.000 0.000 0.310 130 S C -0.285 174.230 174.600 -0.142 0.000 1.096 130 S CA -0.523 57.583 58.200 -0.156 0.000 1.095 130 S CB 1.494 64.635 63.200 -0.100 0.000 1.007 130 S HN 0.664 nan 8.310 nan 0.000 0.474 131 V N 3.502 123.336 119.914 -0.133 0.000 2.459 131 V HA 0.594 4.715 4.120 0.000 0.000 0.295 131 V C -0.363 175.830 176.094 0.166 0.000 1.029 131 V CA -0.672 61.642 62.300 0.024 0.000 0.874 131 V CB 1.637 33.459 31.823 -0.001 0.000 0.985 131 V HN 0.656 nan 8.190 nan 0.000 0.438 132 V N 3.342 123.522 119.914 0.444 0.000 2.604 132 V HA 0.438 4.558 4.120 0.000 0.000 0.305 132 V C -0.440 176.068 176.094 0.690 0.000 1.043 132 V CA -0.502 62.129 62.300 0.551 0.000 0.888 132 V CB 1.955 34.021 31.823 0.405 0.000 0.995 132 V HN 1.028 nan 8.190 nan 0.000 0.429 133 c N 6.732 125.696 118.600 0.607 0.000 2.319 133 c HA 0.781 5.351 4.570 0.000 0.000 0.323 133 c C -0.534 173.714 174.090 0.263 0.000 1.277 133 c CA -0.600 55.887 56.329 0.264 0.000 1.517 133 c CB 0.361 42.783 42.510 -0.147 0.000 2.206 133 c HN 0.829 nan 8.230 nan 0.000 0.486 134 L N 6.800 128.183 121.223 0.267 0.000 2.307 134 L HA 0.771 5.111 4.340 0.000 0.000 0.284 134 L C -1.176 175.838 176.870 0.239 0.000 1.023 134 L CA -0.085 54.949 54.840 0.322 0.000 0.810 134 L CB 1.302 43.648 42.059 0.478 0.000 1.231 134 L HN 0.578 nan 8.230 nan 0.000 0.423 135 L N 5.161 126.522 121.223 0.230 0.000 2.319 135 L HA 0.518 4.858 4.340 0.000 0.000 0.281 135 L C -0.497 176.602 176.870 0.382 0.000 1.005 135 L CA -0.129 54.824 54.840 0.189 0.000 0.828 135 L CB 1.147 43.221 42.059 0.025 0.000 1.227 135 L HN 0.625 nan 8.230 nan 0.000 0.415 136 N N 2.694 121.598 118.700 0.341 0.000 2.392 136 N HA 0.394 5.134 4.740 0.000 0.000 0.283 136 N C -0.652 175.030 175.510 0.288 0.000 1.003 136 N CA -0.368 52.878 53.050 0.327 0.000 0.892 136 N CB 0.755 39.455 38.487 0.355 0.000 1.193 136 N HN 0.538 nan 8.380 nan 0.000 0.487 137 N N 1.613 120.424 118.700 0.185 0.000 2.699 137 N HA -0.216 4.525 4.740 0.000 0.000 0.257 137 N C -1.419 174.185 175.510 0.156 0.000 1.077 137 N CA 0.459 53.566 53.050 0.095 0.000 0.702 137 N CB -1.271 37.274 38.487 0.096 0.000 0.886 137 N HN 0.419 nan 8.380 nan 0.000 0.549 138 F N -0.984 119.013 119.950 0.077 0.000 2.618 138 F HA 0.851 5.378 4.527 0.001 0.000 0.332 138 F C -0.600 175.362 175.800 0.269 0.000 1.061 138 F CA -1.288 56.734 58.000 0.035 0.000 0.974 138 F CB 1.209 40.036 39.000 -0.288 0.000 1.310 138 F HN 0.021 nan 8.300 nan 0.000 0.491 139 Y N 1.906 122.465 120.300 0.431 0.000 2.480 139 Y HA 0.519 5.069 4.550 0.000 0.000 0.329 139 Y C -2.969 173.241 175.900 0.516 0.000 1.127 139 Y CA -2.137 56.224 58.100 0.434 0.000 1.037 139 Y CB 2.446 41.044 38.460 0.229 0.000 1.320 139 Y HN 0.533 nan 8.280 nan 0.000 0.446 140 P HA 0.217 nan 4.420 nan 0.000 0.297 140 P C 0.108 177.361 177.300 -0.079 0.000 1.303 140 P CA -0.060 62.506 63.100 -0.890 0.000 0.753 140 P CB 1.156 32.442 31.700 -0.689 0.000 1.281 141 R N -0.440 119.884 120.500 -0.295 0.000 2.120 141 R HA -0.061 4.279 4.340 0.000 0.000 0.234 141 R C 0.721 177.067 176.300 0.077 0.000 1.123 141 R CA 0.960 56.882 56.100 -0.296 0.000 0.975 141 R CB -0.189 29.699 30.300 -0.687 0.000 0.866 141 R HN 0.515 nan 8.270 nan 0.000 0.446 142 E N 0.247 120.444 120.200 -0.006 0.000 2.417 142 E HA 0.148 4.498 4.350 0.000 0.000 0.261 142 E C -1.156 175.478 176.600 0.055 0.000 1.000 142 E CA 0.105 56.502 56.400 -0.005 0.000 0.919 142 E CB 1.083 30.736 29.700 -0.079 0.000 0.955 142 E HN 0.348 nan 8.360 nan 0.000 0.455 143 A N 4.098 126.926 122.820 0.014 0.000 2.572 143 A HA 0.518 4.839 4.320 0.000 0.000 0.295 143 A C -1.186 176.356 177.584 -0.071 0.000 1.072 143 A CA -0.818 51.177 52.037 -0.070 0.000 0.691 143 A CB 1.658 20.468 19.000 -0.317 0.000 1.291 143 A HN 0.507 nan 8.150 nan 0.000 0.404 144 K N 1.070 121.416 120.400 -0.089 0.000 2.292 144 K HA 0.694 5.014 4.320 0.000 0.000 0.257 144 K C -1.738 174.799 176.600 -0.105 0.000 0.940 144 K CA -0.394 55.849 56.287 -0.073 0.000 0.811 144 K CB 1.892 34.356 32.500 -0.060 0.000 1.120 144 K HN 0.465 nan 8.250 nan 0.000 0.428 145 V N 4.861 124.718 119.914 -0.094 0.000 2.409 145 V HA 0.308 4.428 4.120 0.000 0.000 0.291 145 V C -0.783 175.225 176.094 -0.142 0.000 1.020 145 V CA -0.730 61.473 62.300 -0.161 0.000 0.848 145 V CB 1.435 33.162 31.823 -0.161 0.000 0.990 145 V HN 0.801 nan 8.190 nan 0.000 0.430 146 Q N 3.522 123.212 119.800 -0.185 0.000 2.322 146 Q HA 0.403 4.743 4.340 0.000 0.000 0.265 146 Q C -1.413 174.483 176.000 -0.174 0.000 0.985 146 Q CA -0.449 55.293 55.803 -0.101 0.000 0.849 146 Q CB 2.517 31.218 28.738 -0.062 0.000 1.274 146 Q HN 0.705 nan 8.270 nan 0.000 0.449 147 W N 2.415 123.714 121.300 -0.002 0.000 2.365 147 W HA 0.353 5.013 4.660 0.000 0.000 0.316 147 W C 0.123 176.621 176.519 -0.035 0.000 1.164 147 W CA -0.304 57.043 57.345 0.003 0.000 1.204 147 W CB 1.089 30.569 29.460 0.033 0.000 1.213 147 W HN 0.239 nan 8.180 nan 0.000 0.539 148 K N 2.173 122.695 120.400 0.204 0.000 2.427 148 K HA 0.631 4.951 4.320 0.000 0.000 0.252 148 K C -1.465 175.102 176.600 -0.054 0.000 0.931 148 K CA -1.048 55.263 56.287 0.040 0.000 0.793 148 K CB 2.551 35.034 32.500 -0.028 0.000 1.211 148 K HN 0.118 nan 8.250 nan 0.000 0.426 149 V N 3.008 122.804 119.914 -0.197 0.000 2.409 149 V HA 0.114 4.234 4.120 0.000 0.000 0.290 149 V C -0.569 175.272 176.094 -0.423 0.000 1.017 149 V CA -0.740 61.272 62.300 -0.481 0.000 0.841 149 V CB 1.278 32.753 31.823 -0.579 0.000 1.003 149 V HN 0.871 nan 8.190 nan 0.000 0.426 150 D N 4.564 124.742 120.400 -0.371 0.000 2.686 150 D HA -0.212 4.428 4.640 0.000 0.000 0.235 150 D C 1.042 177.252 176.300 -0.150 0.000 1.160 150 D CA 1.218 55.094 54.000 -0.207 0.000 0.645 150 D CB -0.726 39.995 40.800 -0.132 0.000 1.039 150 D HN 0.853 nan 8.370 nan 0.000 0.423 151 N N -2.922 115.694 118.700 -0.140 0.000 2.936 151 N HA -0.232 4.509 4.740 0.000 0.000 0.236 151 N C 0.135 175.594 175.510 -0.085 0.000 0.930 151 N CA 1.346 54.339 53.050 -0.094 0.000 0.966 151 N CB -1.123 37.322 38.487 -0.070 0.000 1.090 151 N HN 0.568 nan 8.380 nan 0.000 0.592 152 A N 0.938 123.689 122.820 -0.115 0.000 2.309 152 A HA 0.478 4.798 4.320 0.000 0.000 0.290 152 A C 0.472 178.020 177.584 -0.060 0.000 1.206 152 A CA -0.380 51.602 52.037 -0.091 0.000 0.850 152 A CB 0.505 19.430 19.000 -0.125 0.000 1.118 152 A HN 0.272 nan 8.150 nan 0.000 0.523 153 L N 3.037 124.242 121.223 -0.029 0.000 2.477 153 L HA 0.148 4.489 4.340 0.000 0.000 0.272 153 L C 0.050 176.931 176.870 0.019 0.000 1.157 153 L CA 0.608 55.451 54.840 0.005 0.000 0.889 153 L CB 0.218 42.279 42.059 0.004 0.000 1.158 153 L HN 0.663 nan 8.230 nan 0.000 0.473 154 Q N 3.752 123.592 119.800 0.067 0.000 2.267 154 Q HA 0.356 4.696 4.340 0.000 0.000 0.255 154 Q C -0.546 175.501 176.000 0.078 0.000 0.923 154 Q CA -0.050 55.793 55.803 0.066 0.000 0.925 154 Q CB 1.467 30.264 28.738 0.099 0.000 1.195 154 Q HN 0.705 nan 8.270 nan 0.000 0.417 155 S N 0.165 115.891 115.700 0.044 0.000 2.614 155 S HA 0.575 5.045 4.470 0.000 0.000 0.288 155 S C 0.416 175.035 174.600 0.032 0.000 1.137 155 S CA 0.366 58.593 58.200 0.045 0.000 0.992 155 S CB 0.792 64.011 63.200 0.031 0.000 1.026 155 S HN 0.867 nan 8.310 nan 0.000 0.486 156 G N 4.063 112.885 108.800 0.038 0.000 2.176 156 G HA2 -0.241 3.720 3.960 0.000 0.000 0.253 156 G HA3 -0.241 3.720 3.960 0.000 0.000 0.253 156 G C 0.145 175.054 174.900 0.014 0.000 0.979 156 G CA 0.463 45.579 45.100 0.026 0.000 0.641 156 G HN 1.089 nan 8.290 nan 0.000 0.530 157 N N 0.030 118.732 118.700 0.003 0.000 2.291 157 N HA 0.350 5.091 4.740 0.000 0.000 0.244 157 N C 0.248 175.720 175.510 -0.063 0.000 1.216 157 N CA 0.608 53.641 53.050 -0.028 0.000 0.879 157 N CB 0.246 38.709 38.487 -0.040 0.000 1.167 157 N HN 0.887 nan 8.380 nan 0.000 0.515 158 S N -0.965 114.726 115.700 -0.016 0.000 2.599 158 S HA 0.620 5.091 4.470 0.000 0.000 0.294 158 S C -0.804 173.834 174.600 0.063 0.000 1.094 158 S CA -0.721 57.479 58.200 -0.000 0.000 0.931 158 S CB 2.405 65.654 63.200 0.083 0.000 1.093 158 S HN 0.131 nan 8.310 nan 0.000 0.488 159 Q N 0.366 120.215 119.800 0.082 0.000 2.372 159 Q HA 0.461 4.801 4.340 0.000 0.000 0.273 159 Q C -1.234 174.843 176.000 0.128 0.000 1.078 159 Q CA -0.596 55.260 55.803 0.089 0.000 0.806 159 Q CB 2.615 31.388 28.738 0.057 0.000 1.332 159 Q HN 0.739 nan 8.270 nan 0.000 0.435 160 E N 0.669 120.940 120.200 0.119 0.000 2.212 160 E HA 0.578 4.928 4.350 0.000 0.000 0.270 160 E C -1.138 175.526 176.600 0.107 0.000 0.956 160 E CA -0.543 55.935 56.400 0.131 0.000 0.825 160 E CB 2.244 32.016 29.700 0.121 0.000 1.167 160 E HN 0.288 nan 8.360 nan 0.000 0.400 161 S N 1.194 116.965 115.700 0.119 0.000 2.548 161 S HA 0.476 4.946 4.470 0.000 0.000 0.276 161 S C -1.390 173.282 174.600 0.120 0.000 1.129 161 S CA -0.649 57.612 58.200 0.102 0.000 0.931 161 S CB 1.280 64.533 63.200 0.089 0.000 1.068 161 S HN 0.228 nan 8.310 nan 0.000 0.480 162 V N 4.024 124.002 119.914 0.107 0.000 2.540 162 V HA 0.531 4.652 4.120 0.000 0.000 0.302 162 V C 0.706 176.873 176.094 0.122 0.000 1.035 162 V CA -0.791 61.583 62.300 0.124 0.000 0.873 162 V CB 1.569 33.447 31.823 0.092 0.000 0.992 162 V HN 1.028 nan 8.190 nan 0.000 0.428 163 T N 1.405 116.038 114.554 0.131 0.000 2.802 163 T HA 0.269 4.620 4.350 0.000 0.000 0.305 163 T C 0.117 174.914 174.700 0.161 0.000 1.053 163 T CA -0.640 61.526 62.100 0.110 0.000 1.058 163 T CB 0.622 69.531 68.868 0.068 0.000 0.988 163 T HN 0.616 nan 8.240 nan 0.000 0.539 164 E N 0.876 121.137 120.200 0.102 0.000 2.404 164 E HA 0.021 4.372 4.350 0.000 0.000 0.261 164 E C 0.296 176.886 176.600 -0.016 0.000 1.074 164 E CA -0.133 56.325 56.400 0.096 0.000 0.917 164 E CB 0.411 30.141 29.700 0.050 0.000 0.965 164 E HN 0.730 nan 8.360 nan 0.000 0.433 165 Q N 1.434 121.162 119.800 -0.121 0.000 2.286 165 Q HA -0.083 4.257 4.340 0.000 0.000 0.290 165 Q C -0.575 175.274 176.000 -0.252 0.000 1.049 165 Q CA 0.192 55.708 55.803 -0.478 0.000 0.923 165 Q CB 0.417 28.890 28.738 -0.442 0.000 1.183 165 Q HN 0.333 nan 8.270 nan 0.000 0.383 166 D N 1.107 121.346 120.400 -0.268 0.000 2.458 166 D HA -0.048 4.592 4.640 0.000 0.000 0.243 166 D C 0.852 177.085 176.300 -0.110 0.000 1.146 166 D CA 0.512 54.424 54.000 -0.146 0.000 0.877 166 D CB 0.835 41.557 40.800 -0.129 0.000 1.176 166 D HN 0.584 nan 8.370 nan 0.000 0.461 167 S N 2.918 118.580 115.700 -0.064 0.000 2.515 167 S HA -0.079 4.391 4.470 0.000 0.000 0.231 167 S C 1.351 175.931 174.600 -0.035 0.000 0.987 167 S CA 0.606 58.784 58.200 -0.037 0.000 0.936 167 S CB 0.088 63.279 63.200 -0.014 0.000 0.766 167 S HN 0.476 nan 8.310 nan 0.000 0.528 168 K N 0.993 121.367 120.400 -0.043 0.000 2.240 168 K HA 0.076 4.396 4.320 0.000 0.000 0.202 168 K C 0.955 177.527 176.600 -0.048 0.000 1.053 168 K CA 1.083 57.349 56.287 -0.036 0.000 0.973 168 K CB 0.104 32.589 32.500 -0.025 0.000 0.924 168 K HN 0.515 nan 8.250 nan 0.000 0.477 169 D N -1.124 119.239 120.400 -0.062 0.000 2.431 169 D HA 0.073 4.714 4.640 0.000 0.000 0.213 169 D C -0.232 176.002 176.300 -0.110 0.000 1.130 169 D CA -0.023 53.935 54.000 -0.069 0.000 0.834 169 D CB 0.607 41.380 40.800 -0.044 0.000 0.985 169 D HN -0.088 nan 8.370 nan 0.000 0.504 170 S N -0.813 114.801 115.700 -0.144 0.000 3.358 170 S HA -0.207 4.263 4.470 0.000 0.000 0.309 170 S C 0.682 175.126 174.600 -0.260 0.000 1.247 170 S CA 1.196 59.268 58.200 -0.213 0.000 0.961 170 S CB -2.714 60.355 63.200 -0.218 0.000 1.074 170 S HN 0.835 nan 8.310 nan 0.000 0.625 171 T N -1.225 113.198 114.554 -0.219 0.000 2.862 171 T HA 0.706 5.057 4.350 0.000 0.000 0.276 171 T C -0.120 174.296 174.700 -0.474 0.000 0.974 171 T CA -0.601 61.383 62.100 -0.193 0.000 0.966 171 T CB 0.801 69.623 68.868 -0.077 0.000 1.072 171 T HN 0.187 nan 8.240 nan 0.000 0.538 172 Y N -0.746 119.343 120.300 -0.352 0.000 2.567 172 Y HA 0.650 5.200 4.550 0.000 0.000 0.333 172 Y C 0.643 176.162 175.900 -0.634 0.000 1.106 172 Y CA -0.902 56.897 58.100 -0.502 0.000 1.157 172 Y CB 2.288 40.358 38.460 -0.650 0.000 1.277 172 Y HN 0.730 nan 8.280 nan 0.000 0.490 173 S N 1.463 117.086 115.700 -0.128 0.000 2.599 173 S HA 0.735 5.205 4.470 0.000 0.000 0.294 173 S C -1.711 173.023 174.600 0.222 0.000 1.094 173 S CA -0.820 57.424 58.200 0.073 0.000 0.931 173 S CB 1.901 65.172 63.200 0.119 0.000 1.093 173 S HN 0.568 nan 8.310 nan 0.000 0.488 174 L N 1.223 122.681 121.223 0.392 0.000 2.455 174 L HA 0.733 5.074 4.340 0.000 0.000 0.264 174 L C -0.909 176.114 176.870 0.254 0.000 0.968 174 L CA -0.156 54.879 54.840 0.324 0.000 0.827 174 L CB 2.091 44.397 42.059 0.411 0.000 1.317 174 L HN 0.652 nan 8.230 nan 0.000 0.407 175 S N 2.166 117.992 115.700 0.210 0.000 2.472 175 S HA 0.649 5.120 4.470 0.000 0.000 0.303 175 S C -0.891 173.841 174.600 0.220 0.000 1.099 175 S CA -0.367 57.962 58.200 0.215 0.000 1.077 175 S CB 1.494 64.800 63.200 0.177 0.000 1.031 175 S HN 0.655 nan 8.310 nan 0.000 0.487 176 S N 3.064 118.933 115.700 0.282 0.000 2.519 176 S HA 0.627 5.097 4.470 0.000 0.000 0.309 176 S C -0.951 173.933 174.600 0.474 0.000 1.100 176 S CA -0.453 57.967 58.200 0.367 0.000 1.059 176 S CB 1.098 64.544 63.200 0.411 0.000 1.008 176 S HN 0.688 nan 8.310 nan 0.000 0.478 177 T N 5.337 120.067 114.554 0.293 0.000 2.772 177 T HA 0.412 4.762 4.350 0.000 0.000 0.288 177 T C -0.728 173.922 174.700 -0.083 0.000 0.994 177 T CA -0.369 61.812 62.100 0.135 0.000 0.951 177 T CB 0.857 69.766 68.868 0.070 0.000 0.933 177 T HN 0.545 nan 8.240 nan 0.000 0.447 178 L N 4.610 125.571 121.223 -0.437 0.000 2.265 178 L HA 0.515 4.856 4.340 0.000 0.000 0.288 178 L C -0.079 176.589 176.870 -0.336 0.000 1.058 178 L CA 0.229 54.667 54.840 -0.670 0.000 0.809 178 L CB 0.745 41.912 42.059 -1.486 0.000 1.179 178 L HN 0.571 nan 8.230 nan 0.000 0.429 179 T N 6.514 120.946 114.554 -0.204 0.000 2.794 179 T HA 0.673 5.023 4.350 0.000 0.000 0.280 179 T C -0.328 174.325 174.700 -0.078 0.000 0.987 179 T CA -0.402 61.626 62.100 -0.121 0.000 0.993 179 T CB 0.889 69.712 68.868 -0.075 0.000 0.939 179 T HN 0.451 nan 8.240 nan 0.000 0.449 180 L N 1.991 123.188 121.223 -0.043 0.000 2.393 180 L HA 0.567 4.907 4.340 0.000 0.000 0.260 180 L C 0.595 177.485 176.870 0.032 0.000 1.002 180 L CA -1.233 53.625 54.840 0.031 0.000 0.818 180 L CB 2.357 44.494 42.059 0.130 0.000 1.369 180 L HN 0.746 nan 8.230 nan 0.000 0.412 181 S N 0.117 115.851 115.700 0.057 0.000 2.584 181 S HA 0.070 4.540 4.470 0.000 0.000 0.270 181 S C 0.884 175.540 174.600 0.093 0.000 1.346 181 S CA -0.324 57.908 58.200 0.052 0.000 1.018 181 S CB 1.231 64.462 63.200 0.052 0.000 0.899 181 S HN 0.801 nan 8.310 nan 0.000 0.542 182 K N 1.432 121.873 120.400 0.069 0.000 2.032 182 K HA -0.184 4.136 4.320 0.000 0.000 0.209 182 K C 2.234 178.927 176.600 0.154 0.000 1.048 182 K CA 1.485 57.840 56.287 0.112 0.000 0.927 182 K CB -0.956 31.582 32.500 0.064 0.000 0.712 182 K HN 0.800 nan 8.250 nan 0.000 0.441 183 A N 1.507 124.385 122.820 0.097 0.000 1.883 183 A HA -0.242 4.078 4.320 0.000 0.000 0.217 183 A C 1.916 179.550 177.584 0.083 0.000 1.186 183 A CA 2.245 54.326 52.037 0.073 0.000 0.624 183 A CB -0.841 18.187 19.000 0.046 0.000 0.822 183 A HN 0.620 nan 8.150 nan 0.000 0.444 184 D N -1.969 118.504 120.400 0.122 0.000 2.117 184 D HA -0.191 4.449 4.640 0.000 0.000 0.198 184 D C 1.752 178.221 176.300 0.281 0.000 0.982 184 D CA 1.458 55.559 54.000 0.168 0.000 0.828 184 D CB -0.410 40.499 40.800 0.181 0.000 0.967 184 D HN 0.498 nan 8.370 nan 0.000 0.464 185 Y N 1.392 121.801 120.300 0.182 0.000 2.165 185 Y HA -0.146 4.404 4.550 0.001 0.000 0.286 185 Y C 1.924 177.953 175.900 0.216 0.000 1.155 185 Y CA 1.814 60.056 58.100 0.237 0.000 1.164 185 Y CB -0.098 38.406 38.460 0.074 0.000 0.978 185 Y HN -0.055 nan 8.280 nan 0.000 0.513 186 E N 0.491 120.735 120.200 0.072 0.000 2.268 186 E HA -0.165 4.185 4.350 0.000 0.000 0.195 186 E C 1.825 178.358 176.600 -0.112 0.000 0.995 186 E CA 1.118 57.493 56.400 -0.042 0.000 0.836 186 E CB -0.200 29.518 29.700 0.031 0.000 0.763 186 E HN 0.566 nan 8.360 nan 0.000 0.491 187 K N -0.128 120.163 120.400 -0.180 0.000 2.439 187 K HA -0.022 4.299 4.320 0.000 0.000 0.197 187 K C 0.665 176.921 176.600 -0.573 0.000 1.041 187 K CA 0.638 56.676 56.287 -0.415 0.000 0.970 187 K CB 0.165 32.319 32.500 -0.577 0.000 0.773 187 K HN 0.169 nan 8.250 nan 0.000 0.479 188 H N -1.187 117.861 119.070 -0.037 0.000 2.834 188 H HA 0.287 4.843 4.556 0.000 0.000 0.369 188 H C 0.519 175.809 175.328 -0.064 0.000 1.174 188 H CA -0.702 55.292 56.048 -0.091 0.000 1.165 188 H CB 1.907 31.554 29.762 -0.192 0.000 1.820 188 H HN -0.259 nan 8.280 nan 0.000 0.558 189 K N 0.663 121.069 120.400 0.009 0.000 2.266 189 K HA 0.178 4.498 4.320 0.000 0.000 0.209 189 K C 0.104 176.697 176.600 -0.012 0.000 1.065 189 K CA 0.474 56.772 56.287 0.018 0.000 0.946 189 K CB 0.591 33.088 32.500 -0.006 0.000 1.069 189 K HN 0.237 nan 8.250 nan 0.000 0.472 190 V N 2.874 122.675 119.914 -0.187 0.000 2.350 190 V HA 0.244 4.364 4.120 0.000 0.000 0.276 190 V C -0.873 174.939 176.094 -0.471 0.000 1.028 190 V CA -0.651 61.518 62.300 -0.218 0.000 0.860 190 V CB 0.409 32.142 31.823 -0.150 0.000 0.990 190 V HN 0.095 nan 8.190 nan 0.000 0.453 191 Y N 2.986 123.014 120.300 -0.454 0.000 2.331 191 Y HA 0.734 5.284 4.550 0.000 0.000 0.338 191 Y C 0.396 176.172 175.900 -0.208 0.000 0.992 191 Y CA -0.430 57.448 58.100 -0.369 0.000 1.121 191 Y CB 1.957 40.015 38.460 -0.670 0.000 1.184 191 Y HN 0.726 nan 8.280 nan 0.000 0.469 192 A N 2.252 125.120 122.820 0.080 0.000 2.422 192 A HA 0.729 5.049 4.320 0.000 0.000 0.302 192 A C -1.030 176.511 177.584 -0.073 0.000 1.041 192 A CA -0.789 51.252 52.037 0.006 0.000 0.708 192 A CB 0.388 19.354 19.000 -0.057 0.000 1.257 192 A HN 0.918 nan 8.150 nan 0.000 0.414 193 c N 0.977 119.397 118.600 -0.300 0.000 2.351 193 c HA 0.849 5.419 4.570 0.000 0.000 0.326 193 c C -0.220 173.657 174.090 -0.355 0.000 1.272 193 c CA -0.686 55.283 56.329 -0.601 0.000 1.650 193 c CB 0.369 42.199 42.510 -1.135 0.000 2.257 193 c HN 0.982 nan 8.230 nan 0.000 0.505 194 E N 2.256 122.273 120.200 -0.306 0.000 2.145 194 E HA 0.635 4.985 4.350 0.000 0.000 0.270 194 E C -1.322 175.152 176.600 -0.210 0.000 0.906 194 E CA -0.456 55.820 56.400 -0.207 0.000 0.761 194 E CB 1.533 31.147 29.700 -0.144 0.000 1.116 194 E HN 0.707 nan 8.360 nan 0.000 0.408 195 V N 4.086 123.887 119.914 -0.189 0.000 2.459 195 V HA 0.382 4.502 4.120 0.000 0.000 0.295 195 V C -0.236 175.778 176.094 -0.133 0.000 1.029 195 V CA -0.549 61.642 62.300 -0.182 0.000 0.874 195 V CB 1.944 33.638 31.823 -0.214 0.000 0.985 195 V HN 0.783 nan 8.190 nan 0.000 0.438 196 T N 4.075 118.561 114.554 -0.113 0.000 2.807 196 T HA 0.657 5.008 4.350 0.000 0.000 0.279 196 T C -1.066 173.609 174.700 -0.040 0.000 0.993 196 T CA -0.414 61.642 62.100 -0.074 0.000 0.970 196 T CB 0.921 69.745 68.868 -0.073 0.000 0.950 196 T HN 0.889 nan 8.240 nan 0.000 0.441 197 H N 0.981 119.966 119.070 -0.142 0.000 3.112 197 H HA 0.250 4.807 4.556 0.000 0.000 0.347 197 H C 0.813 176.093 175.328 -0.081 0.000 1.188 197 H CA -0.654 55.307 56.048 -0.145 0.000 1.240 197 H CB 1.497 31.128 29.762 -0.219 0.000 1.920 197 H HN 0.579 nan 8.280 nan 0.000 0.535 198 Q N 2.428 121.892 119.800 -0.559 0.000 2.364 198 Q HA 0.004 4.345 4.340 0.000 0.000 0.209 198 Q C 1.376 177.323 176.000 -0.088 0.000 0.977 198 Q CA 1.516 57.155 55.803 -0.273 0.000 0.885 198 Q CB 0.053 28.632 28.738 -0.265 0.000 0.941 198 Q HN 0.705 nan 8.270 nan 0.000 0.464 199 G N 0.917 109.779 108.800 0.103 0.000 2.559 199 G HA2 0.056 4.016 3.960 0.000 0.000 0.216 199 G HA3 0.056 4.016 3.960 0.000 0.000 0.216 199 G C 0.300 175.283 174.900 0.139 0.000 1.126 199 G CA 0.020 45.267 45.100 0.244 0.000 0.778 199 G HN 0.234 nan 8.290 nan 0.000 0.543 200 L N 1.093 122.375 121.223 0.099 0.000 2.313 200 L HA 0.234 4.574 4.340 0.000 0.000 0.283 200 L C 1.684 178.558 176.870 0.006 0.000 1.013 200 L CA -0.507 54.355 54.840 0.037 0.000 0.816 200 L CB 2.079 44.148 42.059 0.016 0.000 1.236 200 L HN 0.182 nan 8.230 nan 0.000 0.419 201 S N 0.763 116.463 115.700 -0.001 0.000 2.402 201 S HA -0.033 4.437 4.470 0.000 0.000 0.229 201 S C 0.749 175.337 174.600 -0.018 0.000 1.021 201 S CA 0.602 58.797 58.200 -0.009 0.000 0.974 201 S CB -0.047 63.148 63.200 -0.007 0.000 0.800 201 S HN 0.714 nan 8.310 nan 0.000 0.484 202 S N 0.235 115.921 115.700 -0.024 0.000 2.651 202 S HA 0.739 5.209 4.470 0.000 0.000 0.279 202 S C -3.464 171.111 174.600 -0.041 0.000 1.148 202 S CA -1.667 56.514 58.200 -0.032 0.000 0.837 202 S CB 0.788 63.969 63.200 -0.031 0.000 1.138 202 S HN 0.068 nan 8.310 nan 0.000 0.478 203 P HA 0.340 nan 4.420 nan 0.000 0.269 203 P C -1.154 176.101 177.300 -0.075 0.000 1.209 203 P CA -0.398 62.663 63.100 -0.065 0.000 0.776 203 P CB 0.434 32.093 31.700 -0.069 0.000 0.876 204 V N 3.203 123.059 119.914 -0.096 0.000 2.435 204 V HA 0.347 4.467 4.120 0.000 0.000 0.290 204 V C 0.168 176.185 176.094 -0.129 0.000 1.030 204 V CA -0.059 62.175 62.300 -0.110 0.000 0.881 204 V CB 1.728 33.475 31.823 -0.127 0.000 0.983 204 V HN 0.547 nan 8.190 nan 0.000 0.445 205 T N 4.961 119.445 114.554 -0.116 0.000 2.829 205 T HA 0.611 4.962 4.350 0.000 0.000 0.280 205 T C -0.592 174.040 174.700 -0.113 0.000 0.999 205 T CA -0.736 61.292 62.100 -0.120 0.000 0.983 205 T CB 1.651 70.462 68.868 -0.094 0.000 0.968 205 T HN 0.449 nan 8.240 nan 0.000 0.446 206 K N 1.808 122.136 120.400 -0.120 0.000 2.378 206 K HA 0.736 5.056 4.320 0.000 0.000 0.252 206 K C -0.813 175.775 176.600 -0.020 0.000 0.931 206 K CA -0.530 55.708 56.287 -0.081 0.000 0.794 206 K CB 1.608 34.036 32.500 -0.121 0.000 1.181 206 K HN 0.777 nan 8.250 nan 0.000 0.425 207 S N 1.592 117.316 115.700 0.040 0.000 2.638 207 S HA 0.849 5.319 4.470 0.000 0.000 0.274 207 S C -1.214 173.512 174.600 0.208 0.000 1.157 207 S CA -0.932 57.316 58.200 0.079 0.000 0.826 207 S CB 0.887 64.083 63.200 -0.006 0.000 1.139 207 S HN 0.468 nan 8.310 nan 0.000 0.474 208 F N -0.677 119.365 119.950 0.153 0.000 2.626 208 F HA 0.814 5.341 4.527 0.000 0.000 0.311 208 F C -1.336 174.578 175.800 0.190 0.000 1.088 208 F CA -1.105 56.984 58.000 0.149 0.000 0.949 208 F CB 0.838 39.929 39.000 0.153 0.000 1.322 208 F HN 0.494 nan 8.300 nan 0.000 0.461 209 N N 1.837 120.713 118.700 0.294 0.000 2.425 209 N HA 0.397 5.137 4.740 0.000 0.000 0.268 209 N C -0.587 175.162 175.510 0.398 0.000 0.991 209 N CA -0.912 52.275 53.050 0.227 0.000 0.931 209 N CB 1.283 39.859 38.487 0.148 0.000 1.130 209 N HN 0.714 nan 8.380 nan 0.000 0.493 210 R N 0.000 120.728 120.500 0.380 0.000 2.786 210 R HA 0.000 4.340 4.340 0.000 0.000 0.208 210 R CA 0.000 56.288 56.100 0.313 0.000 0.921 210 R CB 0.000 30.386 30.300 0.143 0.000 0.687 210 R HN 0.000 nan 8.270 nan 0.000 0.535