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 3gpq_1_C DATA FIRST_RESID 1 DATA SEQUENCE APSYRVKRMD IAKNDEECVV NAANPXGLXX XXXCKAVYKK WPESFKNSAT DATA SEQUENCE PVGTAXXVMC GTYPVIHAVG PNFSNYSESE GDRELAAAYR EVAKEVTRLG DATA SEQUENCE VNSXAIPLLS TGVYSGGKDR LTQSLNHLFT AMDSTDADVV IYCRDKEWEK DATA SEQUENCE KISEAIQMR 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 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.564 177.584 -0.033 0.000 1.274 1 A CA 0.000 52.024 52.037 -0.021 0.000 0.836 1 A CB 0.000 18.991 19.000 -0.015 0.000 0.831 2 P HA 0.443 nan 4.420 nan 0.000 0.267 2 P C 0.347 177.582 177.300 -0.108 0.000 1.205 2 P CA 0.283 63.332 63.100 -0.085 0.000 0.765 2 P CB 1.023 32.661 31.700 -0.104 0.000 0.828 3 S N 1.630 117.260 115.700 -0.118 0.000 2.806 3 S HA 0.660 5.131 4.470 0.001 0.000 0.315 3 S C -1.199 173.302 174.600 -0.164 0.000 1.127 3 S CA -0.764 57.385 58.200 -0.085 0.000 0.918 3 S CB 0.950 64.146 63.200 -0.007 0.000 1.240 3 S HN 0.330 nan 8.310 nan 0.000 0.552 4 Y N 0.278 120.591 120.300 0.022 0.000 2.391 4 Y HA 0.619 5.171 4.550 0.002 0.000 0.341 4 Y C 0.287 176.207 175.900 0.033 0.000 0.965 4 Y CA -0.834 57.298 58.100 0.052 0.000 1.067 4 Y CB 1.942 40.458 38.460 0.092 0.000 1.199 4 Y HN 0.572 nan 8.280 nan 0.000 0.450 5 R N 2.140 122.748 120.500 0.180 0.000 2.795 5 R HA 0.751 5.091 4.340 0.001 0.000 0.275 5 R C -1.702 174.619 176.300 0.035 0.000 0.981 5 R CA -1.194 54.955 56.100 0.082 0.000 0.917 5 R CB 2.584 32.900 30.300 0.026 0.000 1.202 5 R HN 0.448 nan 8.270 nan 0.000 0.469 6 V N 0.980 120.890 119.914 -0.006 0.000 2.881 6 V HA 0.566 4.687 4.120 0.001 0.000 0.316 6 V C -0.952 175.064 176.094 -0.130 0.000 1.070 6 V CA -0.607 61.652 62.300 -0.068 0.000 0.976 6 V CB 1.863 33.679 31.823 -0.011 0.000 1.038 6 V HN 0.656 nan 8.190 nan 0.000 0.446 7 K N 3.904 124.166 120.400 -0.230 0.000 2.553 7 K HA 0.380 4.700 4.320 0.001 0.000 0.250 7 K C -0.995 175.548 176.600 -0.095 0.000 0.953 7 K CA -0.691 55.484 56.287 -0.185 0.000 0.800 7 K CB 2.031 34.354 32.500 -0.295 0.000 1.243 7 K HN 0.669 nan 8.250 nan 0.000 0.435 8 R N 4.399 124.900 120.500 0.003 0.000 2.609 8 R HA 0.220 4.560 4.340 0.001 0.000 0.271 8 R C -0.632 175.723 176.300 0.091 0.000 1.403 8 R CA 0.451 56.586 56.100 0.058 0.000 1.138 8 R CB 0.134 30.465 30.300 0.052 0.000 1.142 8 R HN 0.574 nan 8.270 nan 0.000 0.559 9 M N 1.981 121.684 119.600 0.171 0.000 2.520 9 M HA 0.153 4.634 4.480 0.001 0.000 0.280 9 M C -1.512 174.939 176.300 0.252 0.000 1.232 9 M CA -0.924 54.510 55.300 0.223 0.000 0.892 9 M CB 2.141 34.923 32.600 0.302 0.000 1.728 9 M HN 0.317 nan 8.290 nan 0.000 0.475 10 D N 2.433 122.920 120.400 0.144 0.000 2.450 10 D HA 0.042 4.683 4.640 0.001 0.000 0.247 10 D C 0.475 176.796 176.300 0.035 0.000 1.162 10 D CA 0.477 54.525 54.000 0.080 0.000 0.879 10 D CB 0.720 41.536 40.800 0.027 0.000 1.163 10 D HN 0.655 nan 8.370 nan 0.000 0.472 11 I N 3.166 123.711 120.570 -0.043 0.000 3.428 11 I HA -0.040 4.131 4.170 0.001 0.000 0.286 11 I C 1.743 177.827 176.117 -0.055 0.000 1.287 11 I CA 0.300 61.421 61.300 -0.299 0.000 1.396 11 I CB 0.154 38.000 38.000 -0.257 0.000 1.062 11 I HN 0.478 nan 8.210 nan 0.000 0.471 12 A N 0.967 123.791 122.820 0.006 0.000 2.121 12 A HA -0.121 4.199 4.320 0.001 0.000 0.218 12 A C 1.439 178.990 177.584 -0.056 0.000 1.154 12 A CA 1.028 53.032 52.037 -0.054 0.000 0.679 12 A CB -0.299 18.572 19.000 -0.214 0.000 0.795 12 A HN 0.490 nan 8.150 nan 0.000 0.458 13 K N 0.764 121.153 120.400 -0.019 0.000 2.758 13 K HA 0.170 4.490 4.320 0.001 0.000 0.208 13 K C -0.184 176.446 176.600 0.050 0.000 1.091 13 K CA -0.089 56.202 56.287 0.006 0.000 1.059 13 K CB -0.210 32.288 32.500 -0.003 0.000 0.801 13 K HN 0.609 nan 8.250 nan 0.000 0.470 14 N N 0.358 119.062 118.700 0.007 0.000 2.344 14 N HA -0.097 4.644 4.740 0.001 0.000 0.236 14 N C 0.012 175.612 175.510 0.149 0.000 1.279 14 N CA -0.058 53.003 53.050 0.018 0.000 0.882 14 N CB 0.596 38.965 38.487 -0.196 0.000 1.110 14 N HN 0.024 nan 8.380 nan 0.000 0.436 15 D N -1.014 119.518 120.400 0.221 0.000 2.463 15 D HA 0.181 4.822 4.640 0.001 0.000 0.224 15 D C -0.892 175.499 176.300 0.153 0.000 1.174 15 D CA -0.158 53.940 54.000 0.162 0.000 0.829 15 D CB 0.106 40.996 40.800 0.149 0.000 0.993 15 D HN 0.536 nan 8.370 nan 0.000 0.497 16 E N -0.673 119.633 120.200 0.178 0.000 2.299 16 E HA 0.332 4.683 4.350 0.001 0.000 0.260 16 E C 0.703 177.416 176.600 0.188 0.000 0.944 16 E CA -0.526 55.967 56.400 0.155 0.000 0.815 16 E CB 0.932 30.720 29.700 0.146 0.000 1.252 16 E HN -0.045 nan 8.360 nan 0.000 0.418 17 E N -0.368 119.897 120.200 0.108 0.000 2.427 17 E HA 0.032 4.383 4.350 0.001 0.000 0.196 17 E C 0.103 176.647 176.600 -0.093 0.000 1.028 17 E CA 0.457 56.913 56.400 0.094 0.000 0.864 17 E CB -0.132 29.585 29.700 0.028 0.000 0.813 17 E HN 0.501 nan 8.360 nan 0.000 0.514 18 C N -3.272 115.895 119.300 -0.221 0.000 3.311 18 C HA 0.738 5.199 4.460 0.001 0.000 0.325 18 C C -0.736 174.021 174.990 -0.388 0.000 1.352 18 C CA -1.171 57.468 59.018 -0.632 0.000 1.308 18 C CB 1.218 28.671 27.740 -0.479 0.000 1.619 18 C HN -0.044 nan 8.230 nan 0.000 0.469 19 V N 1.174 120.763 119.914 -0.542 0.000 2.735 19 V HA 0.792 4.912 4.120 0.001 0.000 0.310 19 V C -0.736 175.162 176.094 -0.328 0.000 1.061 19 V CA -0.352 61.734 62.300 -0.356 0.000 0.913 19 V CB 2.143 33.710 31.823 -0.427 0.000 1.005 19 V HN 0.999 nan 8.190 nan 0.000 0.428 20 V N 5.394 125.202 119.914 -0.177 0.000 2.439 20 V HA 0.452 4.573 4.120 0.001 0.000 0.282 20 V C 0.019 176.046 176.094 -0.112 0.000 1.039 20 V CA -0.558 61.658 62.300 -0.140 0.000 0.913 20 V CB 1.679 33.475 31.823 -0.045 0.000 0.983 20 V HN 0.926 nan 8.190 nan 0.000 0.460 21 N N 3.385 122.002 118.700 -0.138 0.000 2.438 21 N HA 0.472 5.213 4.740 0.001 0.000 0.282 21 N C -0.016 175.503 175.510 0.014 0.000 1.037 21 N CA -0.370 52.659 53.050 -0.035 0.000 0.942 21 N CB 1.704 40.187 38.487 -0.007 0.000 1.136 21 N HN 0.796 nan 8.380 nan 0.000 0.481 22 A N 2.618 125.447 122.820 0.015 0.000 2.981 22 A HA 0.553 4.873 4.320 0.001 0.000 0.280 22 A C 0.330 177.910 177.584 -0.008 0.000 1.743 22 A CA -0.350 51.676 52.037 -0.018 0.000 1.430 22 A CB -1.189 17.780 19.000 -0.052 0.000 1.085 22 A HN 0.740 nan 8.150 nan 0.000 0.597 23 A N 2.605 125.466 122.820 0.070 0.000 2.256 23 A HA 0.663 4.984 4.320 0.001 0.000 0.318 23 A C 0.293 177.937 177.584 0.100 0.000 1.103 23 A CA -0.533 51.573 52.037 0.115 0.000 0.860 23 A CB 0.371 19.509 19.000 0.231 0.000 1.182 23 A HN 0.904 nan 8.150 nan 0.000 0.501 24 N N -0.292 118.479 118.700 0.119 0.000 2.477 24 N HA 0.722 5.462 4.740 0.001 0.000 0.284 24 N C -3.002 172.576 175.510 0.114 0.000 1.182 24 N CA -1.603 51.557 53.050 0.182 0.000 0.949 24 N CB 0.408 39.009 38.487 0.190 0.000 1.204 24 N HN 0.303 nan 8.380 nan 0.000 0.526 35 K N 0.167 120.599 120.400 0.053 0.000 2.485 35 K HA 0.435 4.755 4.320 0.001 0.000 0.200 35 K C 1.798 178.428 176.600 0.049 0.000 1.352 35 K CA 0.848 57.163 56.287 0.047 0.000 0.953 35 K CB -0.418 32.088 32.500 0.009 0.000 1.387 35 K HN 0.139 nan 8.250 nan 0.000 0.512 36 A N 1.761 124.599 122.820 0.031 0.000 1.898 36 A HA -0.002 4.319 4.320 0.001 0.000 0.216 36 A C 2.213 179.789 177.584 -0.014 0.000 1.181 36 A CA 1.568 53.596 52.037 -0.014 0.000 0.620 36 A CB -0.707 18.286 19.000 -0.012 0.000 0.819 36 A HN 0.115 nan 8.150 nan 0.000 0.442 37 V N -1.227 118.774 119.914 0.145 0.000 2.233 37 V HA -0.315 3.805 4.120 0.001 0.000 0.247 37 V C 2.347 178.611 176.094 0.283 0.000 1.050 37 V CA 2.239 64.757 62.300 0.364 0.000 1.010 37 V CB -1.173 30.895 31.823 0.410 0.000 0.637 37 V HN 0.707 nan 8.190 nan 0.000 0.444 38 Y N 1.057 121.424 120.300 0.112 0.000 2.102 38 Y HA -0.343 4.207 4.550 0.001 0.000 0.280 38 Y C 2.564 178.434 175.900 -0.051 0.000 1.178 38 Y CA 2.281 60.381 58.100 0.001 0.000 1.146 38 Y CB -0.337 38.000 38.460 -0.205 0.000 0.968 38 Y HN 0.151 nan 8.280 nan 0.000 0.504 39 K N -0.191 120.065 120.400 -0.240 0.000 1.987 39 K HA -0.271 4.049 4.320 0.001 0.000 0.216 39 K C 2.218 178.565 176.600 -0.422 0.000 1.051 39 K CA 2.166 58.259 56.287 -0.323 0.000 0.942 39 K CB -0.265 32.111 32.500 -0.207 0.000 0.722 39 K HN 0.074 nan 8.250 nan 0.000 0.444 40 K N -0.766 119.300 120.400 -0.557 0.000 2.228 40 K HA -0.068 4.252 4.320 0.001 0.000 0.202 40 K C -0.042 175.984 176.600 -0.958 0.000 1.051 40 K CA 0.785 56.502 56.287 -0.949 0.000 0.960 40 K CB 0.380 31.896 32.500 -1.639 0.000 0.743 40 K HN 0.238 nan 8.250 nan 0.000 0.458 41 W N 0.376 121.634 121.300 -0.070 0.000 1.683 41 W HA 0.272 4.932 4.660 0.001 0.000 0.295 41 W C -2.320 174.190 176.519 -0.015 0.000 0.865 41 W CA -1.971 55.370 57.345 -0.006 0.000 2.079 41 W CB 0.624 30.135 29.460 0.086 0.000 2.263 41 W HN -0.025 nan 8.180 nan 0.000 0.427 42 P HA -0.212 nan 4.420 nan 0.000 0.216 42 P C 1.287 178.700 177.300 0.188 0.000 1.150 42 P CA 2.176 65.191 63.100 -0.143 0.000 0.843 42 P CB 0.487 32.030 31.700 -0.261 0.000 0.787 43 E N -0.331 119.976 120.200 0.178 0.000 2.153 43 E HA -0.145 4.205 4.350 0.001 0.000 0.194 43 E C 2.109 178.848 176.600 0.231 0.000 0.988 43 E CA 1.664 58.177 56.400 0.188 0.000 0.811 43 E CB -0.945 28.842 29.700 0.145 0.000 0.746 43 E HN 0.340 nan 8.360 nan 0.000 0.466 44 S N 0.167 116.049 115.700 0.303 0.000 2.447 44 S HA -0.149 4.321 4.470 0.001 0.000 0.233 44 S C 1.468 176.323 174.600 0.424 0.000 1.006 44 S CA 0.360 58.769 58.200 0.349 0.000 0.957 44 S CB -0.405 63.017 63.200 0.369 0.000 0.773 44 S HN 0.327 nan 8.310 nan 0.000 0.507 45 F N 2.853 122.967 119.950 0.274 0.000 2.695 45 F HA 0.387 4.914 4.527 0.001 0.000 0.301 45 F C 0.649 176.510 175.800 0.102 0.000 1.182 45 F CA -0.421 57.694 58.000 0.191 0.000 1.412 45 F CB -0.183 39.073 39.000 0.427 0.000 1.056 45 F HN 0.025 nan 8.300 nan 0.000 0.522 46 K N 1.665 122.069 120.400 0.007 0.000 2.292 46 K HA 0.150 4.470 4.320 0.001 0.000 0.270 46 K C -0.123 176.406 176.600 -0.118 0.000 1.062 46 K CA -0.146 56.105 56.287 -0.059 0.000 0.916 46 K CB 0.078 32.605 32.500 0.044 0.000 1.166 46 K HN 0.258 nan 8.250 nan 0.000 0.458 47 N N 1.447 120.029 118.700 -0.197 0.000 2.818 47 N HA -0.148 4.592 4.740 0.001 0.000 0.250 47 N C 0.090 175.489 175.510 -0.186 0.000 1.108 47 N CA 1.433 54.389 53.050 -0.157 0.000 0.745 47 N CB -1.681 36.759 38.487 -0.079 0.000 1.104 47 N HN 0.667 nan 8.380 nan 0.000 0.557 48 S N -1.915 113.595 115.700 -0.317 0.000 2.631 48 S HA 0.397 4.867 4.470 0.001 0.000 0.217 48 S C 0.934 175.370 174.600 -0.274 0.000 0.958 48 S CA 0.074 58.056 58.200 -0.363 0.000 0.920 48 S CB 0.287 63.041 63.200 -0.743 0.000 0.776 48 S HN 0.599 nan 8.310 nan 0.000 0.517 49 A N 1.735 124.427 122.820 -0.213 0.000 2.540 49 A HA 0.428 4.749 4.320 0.001 0.000 0.264 49 A C 0.407 177.943 177.584 -0.080 0.000 1.080 49 A CA 0.385 52.343 52.037 -0.133 0.000 0.776 49 A CB -0.531 18.403 19.000 -0.110 0.000 1.011 49 A HN 0.343 nan 8.150 nan 0.000 0.514 50 T N 4.758 119.280 114.554 -0.054 0.000 3.105 50 T HA 0.566 4.916 4.350 0.001 0.000 0.321 50 T C -3.080 171.617 174.700 -0.004 0.000 1.135 50 T CA -1.175 60.911 62.100 -0.023 0.000 1.053 50 T CB 1.266 70.129 68.868 -0.009 0.000 1.133 50 T HN 0.332 nan 8.240 nan 0.000 0.463 51 P HA 0.167 nan 4.420 nan 0.000 0.269 51 P C -0.022 177.280 177.300 0.004 0.000 1.215 51 P CA -0.530 62.574 63.100 0.006 0.000 0.780 51 P CB 0.361 32.063 31.700 0.004 0.000 0.898 52 V N 1.528 121.446 119.914 0.007 0.000 2.928 52 V HA 0.280 4.401 4.120 0.001 0.000 0.307 52 V C 1.299 177.352 176.094 -0.068 0.000 1.105 52 V CA 1.329 63.604 62.300 -0.042 0.000 1.223 52 V CB -0.629 31.139 31.823 -0.091 0.000 0.930 52 V HN 0.989 nan 8.190 nan 0.000 0.499 53 G N 3.145 111.882 108.800 -0.104 0.000 2.157 53 G HA2 -0.148 3.813 3.960 0.001 0.000 0.248 53 G HA3 -0.148 3.813 3.960 0.001 0.000 0.248 53 G C 0.377 175.248 174.900 -0.047 0.000 0.979 53 G CA 0.801 45.848 45.100 -0.089 0.000 0.650 53 G HN 2.272 nan 8.290 nan 0.000 0.529 54 T N -2.826 111.707 114.554 -0.035 0.000 2.883 54 T HA 0.978 5.328 4.350 0.001 0.000 0.296 54 T C -0.182 174.513 174.700 -0.008 0.000 1.117 54 T CA 0.386 62.476 62.100 -0.016 0.000 1.006 54 T CB 2.335 71.198 68.868 -0.007 0.000 1.191 54 T HN 1.840 nan 8.240 nan 0.000 0.508 59 M N 3.046 122.658 119.600 0.020 0.000 2.255 59 M HA 0.410 4.890 4.480 0.001 0.000 0.336 59 M C 0.316 176.664 176.300 0.080 0.000 1.135 59 M CA -0.088 55.220 55.300 0.013 0.000 1.145 59 M CB 1.065 33.674 32.600 0.014 0.000 1.473 59 M HN 0.740 nan 8.290 nan 0.000 0.462 60 C N 2.828 122.199 119.300 0.118 0.000 2.621 60 C HA 0.614 5.075 4.460 0.001 0.000 0.272 60 C C 1.000 176.105 174.990 0.191 0.000 1.119 60 C CA 0.772 59.913 59.018 0.206 0.000 1.593 60 C CB -1.482 26.477 27.740 0.366 0.000 1.749 60 C HN 1.141 nan 8.230 nan 0.000 0.420 61 G N 4.091 112.967 108.800 0.127 0.000 3.127 61 G HA2 -0.283 3.678 3.960 0.001 0.000 0.280 61 G HA3 -0.283 3.678 3.960 0.001 0.000 0.280 61 G C 0.903 175.854 174.900 0.084 0.000 1.491 61 G CA 0.772 45.932 45.100 0.100 0.000 1.029 61 G HN 0.931 nan 8.290 nan 0.000 0.582 62 T N -0.297 114.318 114.554 0.102 0.000 3.040 62 T HA 0.400 4.751 4.350 0.001 0.000 0.266 62 T C 0.100 174.854 174.700 0.090 0.000 1.005 62 T CA 0.647 62.792 62.100 0.076 0.000 0.906 62 T CB -0.049 68.858 68.868 0.064 0.000 1.082 62 T HN 0.524 nan 8.240 nan 0.000 0.531 63 Y N 4.181 124.470 120.300 -0.018 0.000 2.393 63 Y HA 0.420 4.971 4.550 0.001 0.000 0.338 63 Y C -2.701 173.112 175.900 -0.144 0.000 1.029 63 Y CA -2.904 55.152 58.100 -0.073 0.000 1.239 63 Y CB 0.928 39.359 38.460 -0.048 0.000 1.170 63 Y HN 0.075 nan 8.280 nan 0.000 0.515 64 P HA 0.176 nan 4.420 nan 0.000 0.281 64 P C -1.360 175.507 177.300 -0.721 0.000 1.252 64 P CA -0.164 62.631 63.100 -0.508 0.000 0.778 64 P CB 1.188 32.655 31.700 -0.387 0.000 0.895 65 V N 5.296 124.917 119.914 -0.489 0.000 2.350 65 V HA 0.314 4.434 4.120 0.001 0.000 0.285 65 V C 0.374 176.203 176.094 -0.441 0.000 1.014 65 V CA -0.452 61.514 62.300 -0.556 0.000 0.831 65 V CB 0.922 32.437 31.823 -0.512 0.000 1.000 65 V HN 0.420 nan 8.190 nan 0.000 0.433 66 I N 4.945 125.285 120.570 -0.384 0.000 2.278 66 I HA 0.225 4.396 4.170 0.001 0.000 0.296 66 I C 0.372 176.356 176.117 -0.222 0.000 1.121 66 I CA -0.248 60.913 61.300 -0.230 0.000 1.267 66 I CB -0.051 37.855 38.000 -0.156 0.000 1.447 66 I HN 0.564 nan 8.210 nan 0.000 0.509 67 H N 6.300 125.344 119.070 -0.043 0.000 3.232 67 H HA 0.325 4.881 4.556 0.001 0.000 0.254 67 H C 0.128 175.444 175.328 -0.020 0.000 1.213 67 H CA -0.185 55.856 56.048 -0.011 0.000 1.503 67 H CB 0.534 30.303 29.762 0.012 0.000 1.563 67 H HN 0.637 nan 8.280 nan 0.000 0.490 68 A N 4.277 127.127 122.820 0.050 0.000 2.271 68 A HA 0.412 4.732 4.320 0.001 0.000 0.317 68 A C 0.015 177.600 177.584 0.001 0.000 1.245 68 A CA -0.726 51.310 52.037 -0.001 0.000 0.857 68 A CB 0.672 19.635 19.000 -0.061 0.000 1.175 68 A HN 0.419 nan 8.150 nan 0.000 0.512 69 V N 3.235 123.150 119.914 0.001 0.000 2.304 69 V HA 0.510 4.631 4.120 0.001 0.000 0.269 69 V C 1.042 177.124 176.094 -0.020 0.000 1.036 69 V CA -0.194 62.124 62.300 0.031 0.000 0.840 69 V CB 0.507 32.355 31.823 0.042 0.000 1.036 69 V HN 1.004 nan 8.190 nan 0.000 0.466 70 G N 5.824 114.633 108.800 0.014 0.000 2.476 70 G HA2 0.546 4.507 3.960 0.001 0.000 0.269 70 G HA3 0.546 4.507 3.960 0.001 0.000 0.269 70 G C -2.521 172.346 174.900 -0.055 0.000 1.195 70 G CA -1.267 43.809 45.100 -0.040 0.000 0.843 70 G HN 0.523 nan 8.290 nan 0.000 0.545 71 P HA 0.037 nan 4.420 nan 0.000 0.271 71 P C -0.560 176.381 177.300 -0.597 0.000 1.218 71 P CA -0.581 62.079 63.100 -0.733 0.000 0.780 71 P CB 0.950 31.851 31.700 -1.333 0.000 0.901 72 N N 1.945 120.232 118.700 -0.687 0.000 2.406 72 N HA 0.108 4.849 4.740 0.001 0.000 0.251 72 N C 0.221 175.637 175.510 -0.156 0.000 1.069 72 N CA -0.266 52.426 53.050 -0.597 0.000 0.947 72 N CB -0.461 37.581 38.487 -0.742 0.000 1.111 72 N HN 0.199 nan 8.380 nan 0.000 0.497 73 F N 0.972 120.920 119.950 -0.005 0.000 2.802 73 F HA -0.037 4.491 4.527 0.002 0.000 0.300 73 F C 2.258 178.093 175.800 0.058 0.000 1.168 73 F CA 0.265 58.304 58.000 0.066 0.000 1.433 73 F CB 0.089 39.126 39.000 0.063 0.000 1.115 73 F HN 0.516 nan 8.300 nan 0.000 0.582 74 S N -0.841 114.957 115.700 0.163 0.000 2.436 74 S HA -0.082 4.388 4.470 0.001 0.000 0.228 74 S C 1.450 176.073 174.600 0.039 0.000 1.014 74 S CA 0.999 59.257 58.200 0.097 0.000 0.950 74 S CB -0.229 63.013 63.200 0.069 0.000 0.784 74 S HN 0.295 nan 8.310 nan 0.000 0.504 75 N N -0.443 118.260 118.700 0.004 0.000 2.250 75 N HA 0.312 5.052 4.740 0.001 0.000 0.190 75 N C -0.848 174.531 175.510 -0.218 0.000 1.116 75 N CA 0.089 53.077 53.050 -0.103 0.000 0.881 75 N CB 0.185 38.586 38.487 -0.142 0.000 1.006 75 N HN 0.428 nan 8.380 nan 0.000 0.491 76 Y N 0.292 120.511 120.300 -0.136 0.000 2.487 76 Y HA 0.394 4.944 4.550 0.000 0.000 0.337 76 Y C 0.811 176.695 175.900 -0.026 0.000 1.076 76 Y CA -1.293 56.716 58.100 -0.152 0.000 1.115 76 Y CB 1.280 39.522 38.460 -0.364 0.000 1.235 76 Y HN -0.154 nan 8.280 nan 0.000 0.468 77 S N 0.786 116.572 115.700 0.143 0.000 2.600 77 S HA 0.095 4.565 4.470 0.001 0.000 0.265 77 S C 0.844 175.597 174.600 0.256 0.000 1.325 77 S CA -0.701 57.593 58.200 0.156 0.000 1.002 77 S CB 0.973 64.231 63.200 0.096 0.000 0.921 77 S HN 0.714 nan 8.310 nan 0.000 0.554 78 E N 1.192 121.545 120.200 0.255 0.000 2.097 78 E HA -0.143 4.207 4.350 0.001 0.000 0.196 78 E C 2.173 178.929 176.600 0.259 0.000 1.000 78 E CA 1.537 58.117 56.400 0.301 0.000 0.804 78 E CB -0.820 28.977 29.700 0.162 0.000 0.740 78 E HN 0.699 nan 8.360 nan 0.000 0.454 79 S N 0.529 116.329 115.700 0.167 0.000 2.343 79 S HA -0.161 4.309 4.470 0.001 0.000 0.219 79 S C 1.770 176.443 174.600 0.122 0.000 1.033 79 S CA 1.209 59.486 58.200 0.128 0.000 1.014 79 S CB 0.013 63.268 63.200 0.090 0.000 0.915 79 S HN 0.203 nan 8.310 nan 0.000 0.435 80 E N 0.363 120.637 120.200 0.123 0.000 2.106 80 E HA -0.045 4.305 4.350 0.001 0.000 0.192 80 E C 2.306 178.909 176.600 0.005 0.000 0.984 80 E CA 0.996 57.464 56.400 0.113 0.000 0.806 80 E CB -0.891 28.928 29.700 0.199 0.000 0.750 80 E HN 0.644 nan 8.360 nan 0.000 0.458 81 G N 1.735 110.504 108.800 -0.051 0.000 2.440 81 G HA2 -0.337 3.624 3.960 0.001 0.000 0.218 81 G HA3 -0.337 3.624 3.960 0.001 0.000 0.218 81 G C 1.338 176.122 174.900 -0.194 0.000 1.154 81 G CA 1.209 45.985 45.100 -0.540 0.000 0.767 81 G HN 0.256 nan 8.290 nan 0.000 0.552 82 D N -0.235 120.257 120.400 0.153 0.000 2.123 82 D HA -0.100 4.540 4.640 0.001 0.000 0.196 82 D C 2.534 178.809 176.300 -0.042 0.000 0.992 82 D CA 0.839 54.936 54.000 0.161 0.000 0.833 82 D CB -0.024 40.920 40.800 0.240 0.000 0.954 82 D HN 0.108 nan 8.370 nan 0.000 0.455 83 R N 0.382 120.868 120.500 -0.024 0.000 2.092 83 R HA -0.009 4.331 4.340 0.001 0.000 0.231 83 R C 1.886 178.121 176.300 -0.109 0.000 1.119 83 R CA 1.131 57.210 56.100 -0.035 0.000 0.970 83 R CB -0.227 30.074 30.300 0.003 0.000 0.864 83 R HN 0.201 nan 8.270 nan 0.000 0.440 84 E N -0.199 119.883 120.200 -0.197 0.000 2.158 84 E HA -0.108 4.243 4.350 0.001 0.000 0.191 84 E C 1.765 178.206 176.600 -0.265 0.000 0.982 84 E CA 0.461 56.703 56.400 -0.263 0.000 0.823 84 E CB -0.222 29.197 29.700 -0.467 0.000 0.766 84 E HN 0.159 nan 8.360 nan 0.000 0.468 85 L N 1.255 122.307 121.223 -0.286 0.000 2.017 85 L HA -0.064 4.277 4.340 0.001 0.000 0.208 85 L C 2.203 178.937 176.870 -0.227 0.000 1.073 85 L CA 1.944 56.633 54.840 -0.251 0.000 0.745 85 L CB -0.986 40.967 42.059 -0.177 0.000 0.894 85 L HN 0.021 nan 8.230 nan 0.000 0.432 86 A N -0.571 122.040 122.820 -0.350 0.000 1.877 86 A HA -0.146 4.175 4.320 0.001 0.000 0.216 86 A C 2.463 180.063 177.584 0.027 0.000 1.186 86 A CA 2.049 54.031 52.037 -0.091 0.000 0.620 86 A CB -1.223 17.785 19.000 0.014 0.000 0.822 86 A HN 0.549 nan 8.150 nan 0.000 0.443 87 A N -0.097 122.706 122.820 -0.028 0.000 1.883 87 A HA 0.086 4.406 4.320 0.001 0.000 0.217 87 A C 2.533 180.110 177.584 -0.011 0.000 1.186 87 A CA 2.468 54.497 52.037 -0.013 0.000 0.624 87 A CB -1.186 17.791 19.000 -0.038 0.000 0.822 87 A HN 1.127 nan 8.150 nan 0.000 0.444 88 A N -1.240 121.545 122.820 -0.059 0.000 1.849 88 A HA -0.195 4.126 4.320 0.001 0.000 0.217 88 A C 2.114 179.683 177.584 -0.025 0.000 1.202 88 A CA 1.706 53.691 52.037 -0.086 0.000 0.629 88 A CB -1.181 17.702 19.000 -0.195 0.000 0.834 88 A HN 0.627 nan 8.150 nan 0.000 0.447 89 Y N -0.120 120.173 120.300 -0.011 0.000 2.241 89 Y HA -0.279 4.271 4.550 0.000 0.000 0.286 89 Y C 2.726 178.643 175.900 0.030 0.000 1.166 89 Y CA 1.838 59.950 58.100 0.021 0.000 1.203 89 Y CB -0.090 38.397 38.460 0.044 0.000 0.977 89 Y HN 0.450 nan 8.280 nan 0.000 0.529 90 R N 0.770 121.379 120.500 0.183 0.000 2.073 90 R HA -0.141 4.199 4.340 0.001 0.000 0.229 90 R C 1.810 178.156 176.300 0.077 0.000 1.120 90 R CA 1.609 57.779 56.100 0.117 0.000 0.967 90 R CB -0.331 30.022 30.300 0.088 0.000 0.862 90 R HN 0.296 nan 8.270 nan 0.000 0.436 91 E N 0.581 120.812 120.200 0.052 0.000 2.130 91 E HA -0.172 4.179 4.350 0.001 0.000 0.196 91 E C 2.071 178.688 176.600 0.028 0.000 0.998 91 E CA 1.597 58.013 56.400 0.028 0.000 0.806 91 E CB -0.062 29.644 29.700 0.010 0.000 0.738 91 E HN 0.229 nan 8.360 nan 0.000 0.459 92 V N 1.546 121.488 119.914 0.046 0.000 2.282 92 V HA -0.332 3.789 4.120 0.001 0.000 0.249 92 V C 2.441 178.562 176.094 0.045 0.000 1.057 92 V CA 2.051 64.379 62.300 0.047 0.000 1.032 92 V CB -0.802 31.083 31.823 0.103 0.000 0.645 92 V HN 0.314 nan 8.190 nan 0.000 0.447 93 A N -0.042 122.818 122.820 0.067 0.000 1.902 93 A HA -0.286 4.035 4.320 0.001 0.000 0.217 93 A C 2.260 179.861 177.584 0.027 0.000 1.181 93 A CA 2.336 54.404 52.037 0.052 0.000 0.623 93 A CB -0.511 18.529 19.000 0.067 0.000 0.818 93 A HN 0.566 nan 8.150 nan 0.000 0.443 94 K N -0.294 120.121 120.400 0.025 0.000 2.026 94 K HA -0.175 4.146 4.320 0.001 0.000 0.208 94 K C 1.932 178.532 176.600 0.000 0.000 1.048 94 K CA 1.720 58.014 56.287 0.012 0.000 0.929 94 K CB -0.159 32.349 32.500 0.013 0.000 0.713 94 K HN 0.346 nan 8.250 nan 0.000 0.439 95 E N 0.329 120.527 120.200 -0.004 0.000 2.038 95 E HA -0.168 4.182 4.350 0.001 0.000 0.195 95 E C 2.129 178.710 176.600 -0.032 0.000 1.000 95 E CA 1.469 57.856 56.400 -0.022 0.000 0.803 95 E CB -0.462 29.219 29.700 -0.032 0.000 0.750 95 E HN 0.193 nan 8.360 nan 0.000 0.448 96 V N 1.204 121.102 119.914 -0.025 0.000 2.358 96 V HA -0.226 3.895 4.120 0.001 0.000 0.246 96 V C 2.349 178.427 176.094 -0.028 0.000 1.047 96 V CA 2.088 64.368 62.300 -0.034 0.000 1.035 96 V CB -0.721 31.088 31.823 -0.022 0.000 0.658 96 V HN 0.311 nan 8.190 nan 0.000 0.452 97 T N -0.468 114.077 114.554 -0.015 0.000 2.708 97 T HA -0.229 4.121 4.350 0.001 0.000 0.266 97 T C 2.074 176.764 174.700 -0.016 0.000 1.037 97 T CA 1.466 63.558 62.100 -0.013 0.000 1.146 97 T CB -0.283 68.583 68.868 -0.004 0.000 0.865 97 T HN 0.301 nan 8.240 nan 0.000 0.435 98 R N 0.726 121.216 120.500 -0.017 0.000 2.081 98 R HA 0.013 4.354 4.340 0.001 0.000 0.235 98 R C 2.365 178.650 176.300 -0.026 0.000 1.131 98 R CA 1.145 57.234 56.100 -0.019 0.000 0.960 98 R CB -0.563 29.727 30.300 -0.017 0.000 0.856 98 R HN 0.400 nan 8.270 nan 0.000 0.436 99 L N -0.451 120.750 121.223 -0.037 0.000 2.362 99 L HA -0.029 4.311 4.340 0.001 0.000 0.219 99 L C 1.533 178.379 176.870 -0.041 0.000 1.134 99 L CA 0.972 55.782 54.840 -0.049 0.000 0.807 99 L CB -0.346 41.667 42.059 -0.077 0.000 0.927 99 L HN 0.587 nan 8.230 nan 0.000 0.447 100 G N 0.276 109.057 108.800 -0.032 0.000 2.175 100 G HA2 -0.319 3.641 3.960 0.001 0.000 0.265 100 G HA3 -0.319 3.641 3.960 0.001 0.000 0.265 100 G C 0.521 175.404 174.900 -0.027 0.000 0.979 100 G CA 0.587 45.672 45.100 -0.025 0.000 0.663 100 G HN 0.331 nan 8.290 nan 0.000 0.533 101 V N -0.573 119.318 119.914 -0.039 0.000 3.237 101 V HA 0.396 4.516 4.120 0.001 0.000 0.305 101 V C 1.340 177.418 176.094 -0.026 0.000 1.096 101 V CA 0.778 63.056 62.300 -0.035 0.000 1.130 101 V CB 0.895 32.684 31.823 -0.056 0.000 1.048 101 V HN 0.257 nan 8.190 nan 0.000 0.484 102 N N 1.646 120.337 118.700 -0.016 0.000 2.405 102 N HA 0.064 4.805 4.740 0.001 0.000 0.175 102 N C 0.410 175.912 175.510 -0.013 0.000 1.051 102 N CA 0.936 53.978 53.050 -0.013 0.000 0.899 102 N CB 0.367 38.851 38.487 -0.004 0.000 1.000 102 N HN 0.920 nan 8.380 nan 0.000 0.451 106 I N 4.566 125.316 120.570 0.301 0.000 2.499 106 I HA 0.795 4.966 4.170 0.001 0.000 0.288 106 I C -2.671 173.613 176.117 0.279 0.000 1.048 106 I CA -1.888 59.547 61.300 0.226 0.000 1.062 106 I CB 2.737 40.866 38.000 0.215 0.000 1.238 106 I HN 0.438 nan 8.210 nan 0.000 0.426 107 P HA 0.304 nan 4.420 nan 0.000 0.283 107 P C -1.034 176.398 177.300 0.220 0.000 1.271 107 P CA -0.609 62.621 63.100 0.216 0.000 0.841 107 P CB 1.272 33.061 31.700 0.149 0.000 1.122 108 L N 1.738 123.102 121.223 0.236 0.000 2.433 108 L HA 0.172 4.513 4.340 0.001 0.000 0.284 108 L C 0.751 177.747 176.870 0.209 0.000 1.120 108 L CA -0.393 54.605 54.840 0.263 0.000 0.879 108 L CB -0.667 41.544 42.059 0.253 0.000 1.232 108 L HN 0.232 nan 8.230 nan 0.000 0.454 109 L N 3.631 124.922 121.223 0.113 0.000 2.514 109 L HA -0.033 4.307 4.340 0.001 0.000 0.280 109 L C 1.319 178.260 176.870 0.119 0.000 1.223 109 L CA 0.203 55.020 54.840 -0.038 0.000 0.864 109 L CB 0.396 42.185 42.059 -0.450 0.000 1.118 109 L HN 0.779 nan 8.230 nan 0.000 0.494 110 S N -0.469 115.339 115.700 0.181 0.000 3.561 110 S HA -0.168 4.303 4.470 0.001 0.000 0.318 110 S C 0.838 175.647 174.600 0.347 0.000 1.181 110 S CA 1.098 59.506 58.200 0.348 0.000 0.916 110 S CB -1.229 62.225 63.200 0.425 0.000 0.966 110 S HN 1.015 nan 8.310 nan 0.000 0.550 111 T N -3.369 111.353 114.554 0.280 0.000 3.040 111 T HA 0.512 4.862 4.350 0.001 0.000 0.266 111 T C 1.225 176.066 174.700 0.234 0.000 1.005 111 T CA 0.631 62.917 62.100 0.311 0.000 0.906 111 T CB 0.802 69.941 68.868 0.452 0.000 1.082 111 T HN 0.516 nan 8.240 nan 0.000 0.531 112 G N 1.070 109.968 108.800 0.164 0.000 2.727 112 G HA2 0.299 4.260 3.960 0.001 0.000 0.212 112 G HA3 0.299 4.260 3.960 0.001 0.000 0.212 112 G C 0.894 175.865 174.900 0.118 0.000 2.076 112 G CA 0.368 45.518 45.100 0.083 0.000 0.744 112 G HN 0.211 nan 8.290 nan 0.000 0.775 113 V N 0.076 120.054 119.914 0.105 0.000 3.444 113 V HA 0.171 4.292 4.120 0.001 0.000 0.271 113 V C 0.929 177.266 176.094 0.406 0.000 1.188 113 V CA 0.845 63.250 62.300 0.174 0.000 1.168 113 V CB -0.705 31.182 31.823 0.107 0.000 0.810 113 V HN 0.433 nan 8.190 nan 0.000 0.500 114 Y N -0.378 119.991 120.300 0.115 0.000 2.584 114 Y HA 0.326 4.877 4.550 0.001 0.000 0.254 114 Y C 2.146 178.207 175.900 0.269 0.000 1.177 114 Y CA 0.058 58.250 58.100 0.154 0.000 1.216 114 Y CB 0.249 38.782 38.460 0.120 0.000 1.172 114 Y HN 0.457 nan 8.280 nan 0.000 0.529 115 S N -1.654 114.259 115.700 0.356 0.000 2.557 115 S HA 0.241 4.712 4.470 0.001 0.000 0.223 115 S C 1.662 176.382 174.600 0.200 0.000 0.969 115 S CA 0.313 58.679 58.200 0.275 0.000 0.927 115 S CB -0.372 62.942 63.200 0.191 0.000 0.806 115 S HN 0.467 nan 8.310 nan 0.000 0.489 116 G N 1.129 110.064 108.800 0.226 0.000 2.361 116 G HA2 0.001 3.961 3.960 0.001 0.000 0.294 116 G HA3 0.001 3.961 3.960 0.001 0.000 0.294 116 G C 1.046 176.010 174.900 0.106 0.000 1.004 116 G CA 0.239 45.440 45.100 0.169 0.000 0.870 116 G HN 1.931 nan 8.290 nan 0.000 0.510 117 G N -1.520 107.337 108.800 0.095 0.000 2.182 117 G HA2 0.036 3.997 3.960 0.001 0.000 0.248 117 G HA3 0.036 3.997 3.960 0.001 0.000 0.248 117 G C 0.066 174.998 174.900 0.053 0.000 1.042 117 G CA 1.307 46.447 45.100 0.068 0.000 0.775 117 G HN 1.982 nan 8.290 nan 0.000 0.501 118 K N -0.405 120.026 120.400 0.051 0.000 2.556 118 K HA 0.546 4.866 4.320 0.001 0.000 0.274 118 K C -1.464 175.167 176.600 0.052 0.000 0.966 118 K CA -0.986 55.320 56.287 0.031 0.000 0.865 118 K CB 1.483 33.976 32.500 -0.011 0.000 1.444 118 K HN -0.079 nan 8.250 nan 0.000 0.433 119 D N 2.299 122.740 120.400 0.069 0.000 2.336 119 D HA 0.139 4.779 4.640 0.001 0.000 0.249 119 D C -0.346 175.974 176.300 0.034 0.000 1.213 119 D CA 0.009 54.092 54.000 0.138 0.000 0.870 119 D CB 0.701 41.585 40.800 0.141 0.000 1.076 119 D HN 0.546 nan 8.370 nan 0.000 0.483 120 R N 3.801 124.334 120.500 0.054 0.000 2.586 120 R HA 0.136 4.477 4.340 0.001 0.000 0.336 120 R C 1.733 177.943 176.300 -0.150 0.000 1.060 120 R CA -0.421 55.643 56.100 -0.059 0.000 1.079 120 R CB 0.457 30.713 30.300 -0.074 0.000 1.317 120 R HN 0.447 nan 8.270 nan 0.000 0.568 121 L N 0.836 121.819 121.223 -0.400 0.000 1.956 121 L HA -0.244 4.096 4.340 0.001 0.000 0.216 121 L C 1.618 178.237 176.870 -0.417 0.000 1.073 121 L CA 1.943 56.323 54.840 -0.767 0.000 0.762 121 L CB -0.328 40.911 42.059 -1.366 0.000 0.889 121 L HN 0.162 nan 8.230 nan 0.000 0.433 122 T N -0.769 113.594 114.554 -0.319 0.000 2.684 122 T HA -0.319 4.032 4.350 0.001 0.000 0.267 122 T C 1.695 176.295 174.700 -0.168 0.000 1.036 122 T CA 1.960 63.930 62.100 -0.216 0.000 1.148 122 T CB -0.257 68.514 68.868 -0.161 0.000 0.863 122 T HN 0.478 nan 8.240 nan 0.000 0.436 123 Q N 0.366 120.094 119.800 -0.119 0.000 2.050 123 Q HA -0.127 4.214 4.340 0.001 0.000 0.202 123 Q C 2.551 178.594 176.000 0.071 0.000 0.980 123 Q CA 1.832 57.614 55.803 -0.036 0.000 0.840 123 Q CB -0.322 28.413 28.738 -0.004 0.000 0.898 123 Q HN 0.465 nan 8.270 nan 0.000 0.424 124 S N -0.039 115.703 115.700 0.070 0.000 2.356 124 S HA -0.152 4.319 4.470 0.001 0.000 0.223 124 S C 1.957 176.540 174.600 -0.029 0.000 1.032 124 S CA 1.098 59.416 58.200 0.197 0.000 1.005 124 S CB -0.418 62.909 63.200 0.212 0.000 0.867 124 S HN 0.450 nan 8.310 nan 0.000 0.449 125 L N 2.929 124.019 121.223 -0.221 0.000 2.013 125 L HA -0.124 4.217 4.340 0.001 0.000 0.212 125 L C 2.127 178.629 176.870 -0.613 0.000 1.073 125 L CA 1.962 56.503 54.840 -0.500 0.000 0.753 125 L CB -1.157 40.618 42.059 -0.472 0.000 0.890 125 L HN 0.312 nan 8.230 nan 0.000 0.432 126 N N -0.978 117.521 118.700 -0.335 0.000 2.036 126 N HA -0.226 4.515 4.740 0.001 0.000 0.195 126 N C 1.882 177.219 175.510 -0.288 0.000 1.037 126 N CA 1.725 54.626 53.050 -0.249 0.000 0.855 126 N CB -0.458 37.879 38.487 -0.251 0.000 1.033 126 N HN 0.542 nan 8.380 nan 0.000 0.423 127 H N 0.698 119.642 119.070 -0.210 0.000 2.423 127 H HA -0.018 4.539 4.556 0.001 0.000 0.297 127 H C 2.244 177.203 175.328 -0.615 0.000 1.075 127 H CA 0.415 56.334 56.048 -0.215 0.000 1.342 127 H CB -0.243 29.544 29.762 0.040 0.000 1.395 127 H HN 0.208 nan 8.280 nan 0.000 0.530 128 L N 0.070 120.708 121.223 -0.975 0.000 1.994 128 L HA -0.202 4.138 4.340 0.001 0.000 0.208 128 L C 2.157 178.793 176.870 -0.390 0.000 1.071 128 L CA 1.227 55.395 54.840 -1.120 0.000 0.745 128 L CB -0.333 41.172 42.059 -0.923 0.000 0.892 128 L HN -0.024 nan 8.230 nan 0.000 0.431 129 F N 0.395 120.170 119.950 -0.292 0.000 2.065 129 F HA -0.258 4.269 4.527 -0.000 0.000 0.298 129 F C 2.700 178.451 175.800 -0.081 0.000 1.112 129 F CA 1.845 59.720 58.000 -0.208 0.000 1.212 129 F CB -1.672 37.150 39.000 -0.296 0.000 0.975 129 F HN 0.092 nan 8.300 nan 0.000 0.476 130 T N 0.134 114.741 114.554 0.088 0.000 2.685 130 T HA -0.260 4.091 4.350 0.001 0.000 0.268 130 T C 2.217 176.966 174.700 0.082 0.000 1.034 130 T CA 1.724 63.864 62.100 0.067 0.000 1.149 130 T CB -0.759 68.133 68.868 0.040 0.000 0.860 130 T HN 0.312 nan 8.240 nan 0.000 0.449 131 A N 1.305 124.165 122.820 0.067 0.000 1.872 131 A HA 0.045 4.365 4.320 0.001 0.000 0.214 131 A C 2.274 179.923 177.584 0.108 0.000 1.187 131 A CA 1.185 53.277 52.037 0.091 0.000 0.614 131 A CB -0.404 18.665 19.000 0.113 0.000 0.826 131 A HN 0.313 nan 8.150 nan 0.000 0.442 132 M N -0.147 119.539 119.600 0.144 0.000 2.349 132 M HA -0.039 4.441 4.480 0.001 0.000 0.266 132 M C 1.066 177.463 176.300 0.162 0.000 1.076 132 M CA 0.875 56.272 55.300 0.163 0.000 1.126 132 M CB -1.464 31.276 32.600 0.234 0.000 1.392 132 M HN 0.278 nan 8.290 nan 0.000 0.440 133 D N 1.240 121.780 120.400 0.234 0.000 2.239 133 D HA -0.116 4.524 4.640 0.001 0.000 0.202 133 D C 1.391 177.740 176.300 0.081 0.000 0.993 133 D CA 1.383 55.494 54.000 0.184 0.000 0.874 133 D CB -0.074 40.812 40.800 0.144 0.000 0.922 133 D HN 0.407 nan 8.370 nan 0.000 0.464 134 S N -0.622 115.118 115.700 0.066 0.000 2.582 134 S HA 0.204 4.675 4.470 0.001 0.000 0.249 134 S C 0.137 174.750 174.600 0.022 0.000 1.072 134 S CA -0.509 57.713 58.200 0.036 0.000 1.115 134 S CB -0.412 62.811 63.200 0.037 0.000 0.790 134 S HN 0.105 nan 8.310 nan 0.000 0.459 135 T N -1.046 113.513 114.554 0.008 0.000 2.937 135 T HA 0.392 4.743 4.350 0.001 0.000 0.297 135 T C -0.809 173.866 174.700 -0.042 0.000 0.991 135 T CA -0.790 61.303 62.100 -0.012 0.000 0.990 135 T CB 1.503 70.368 68.868 -0.006 0.000 0.991 135 T HN 0.187 nan 8.240 nan 0.000 0.440 136 D N 2.179 122.558 120.400 -0.035 0.000 3.032 136 D HA 0.422 5.062 4.640 0.001 0.000 0.241 136 D C 0.128 176.397 176.300 -0.051 0.000 1.196 136 D CA -0.522 53.452 54.000 -0.044 0.000 0.927 136 D CB -0.496 40.287 40.800 -0.029 0.000 1.129 136 D HN 0.819 nan 8.370 nan 0.000 0.458 137 A N 0.575 123.351 122.820 -0.073 0.000 2.422 137 A HA 0.381 4.701 4.320 0.001 0.000 0.302 137 A C -0.674 176.846 177.584 -0.107 0.000 1.041 137 A CA -0.937 51.059 52.037 -0.068 0.000 0.708 137 A CB 1.282 20.254 19.000 -0.047 0.000 1.257 137 A HN 0.060 nan 8.150 nan 0.000 0.414 138 D N 1.410 121.760 120.400 -0.082 0.000 2.450 138 D HA 0.280 4.921 4.640 0.001 0.000 0.247 138 D C -0.170 176.085 176.300 -0.075 0.000 1.162 138 D CA 0.809 54.753 54.000 -0.093 0.000 0.879 138 D CB 1.119 41.896 40.800 -0.038 0.000 1.163 138 D HN 0.177 nan 8.370 nan 0.000 0.472 139 V N 3.322 123.160 119.914 -0.127 0.000 2.398 139 V HA 0.279 4.399 4.120 0.001 0.000 0.286 139 V C 0.335 176.477 176.094 0.080 0.000 1.026 139 V CA -0.761 61.531 62.300 -0.012 0.000 0.868 139 V CB 1.928 33.738 31.823 -0.022 0.000 0.982 139 V HN 0.207 nan 8.190 nan 0.000 0.443 140 V N 6.444 126.434 119.914 0.127 0.000 2.409 140 V HA 0.493 4.613 4.120 0.001 0.000 0.291 140 V C -0.172 175.974 176.094 0.087 0.000 1.020 140 V CA -0.429 61.918 62.300 0.078 0.000 0.848 140 V CB 1.718 33.594 31.823 0.088 0.000 0.990 140 V HN 0.685 nan 8.190 nan 0.000 0.430 141 I N 5.287 125.842 120.570 -0.025 0.000 2.315 141 I HA 0.400 4.571 4.170 0.001 0.000 0.291 141 I C -0.818 175.230 176.117 -0.115 0.000 1.006 141 I CA -0.338 60.988 61.300 0.042 0.000 1.265 141 I CB 0.811 38.852 38.000 0.068 0.000 1.387 141 I HN 0.492 nan 8.210 nan 0.000 0.475 142 Y N 5.491 125.861 120.300 0.115 0.000 2.360 142 Y HA 0.578 5.129 4.550 0.001 0.000 0.337 142 Y C 0.245 176.222 175.900 0.128 0.000 1.039 142 Y CA -0.505 57.662 58.100 0.113 0.000 1.109 142 Y CB 1.725 40.250 38.460 0.107 0.000 1.201 142 Y HN 0.688 nan 8.280 nan 0.000 0.458 143 C N 1.900 121.342 119.300 0.237 0.000 3.241 143 C HA 0.570 5.030 4.460 0.001 0.000 0.348 143 C C 0.194 175.270 174.990 0.142 0.000 1.180 143 C CA -1.113 58.029 59.018 0.206 0.000 1.273 143 C CB 2.266 30.156 27.740 0.249 0.000 1.620 143 C HN 0.897 nan 8.230 nan 0.000 0.510 144 R N 0.186 120.735 120.500 0.080 0.000 2.250 144 R HA 0.200 4.541 4.340 0.001 0.000 0.194 144 R C -0.099 176.197 176.300 -0.007 0.000 0.927 144 R CA 0.298 56.419 56.100 0.035 0.000 1.052 144 R CB -0.332 29.974 30.300 0.009 0.000 1.055 144 R HN 0.925 nan 8.270 nan 0.000 0.537 145 D N 2.285 122.647 120.400 -0.063 0.000 2.383 145 D HA -0.024 4.616 4.640 0.001 0.000 0.252 145 D C 1.332 177.650 176.300 0.031 0.000 1.166 145 D CA 0.141 54.081 54.000 -0.101 0.000 0.879 145 D CB 1.128 41.708 40.800 -0.366 0.000 1.164 145 D HN -0.053 nan 8.370 nan 0.000 0.462 146 K N 3.948 124.365 120.400 0.029 0.000 1.991 146 K HA -0.215 4.105 4.320 0.001 0.000 0.212 146 K C 1.120 177.784 176.600 0.108 0.000 1.049 146 K CA 1.043 57.367 56.287 0.062 0.000 0.932 146 K CB -0.132 32.391 32.500 0.038 0.000 0.717 146 K HN 0.392 nan 8.250 nan 0.000 0.441 147 E N 0.004 120.269 120.200 0.108 0.000 2.187 147 E HA -0.202 4.149 4.350 0.001 0.000 0.199 147 E C 1.723 178.497 176.600 0.289 0.000 1.004 147 E CA 1.191 57.689 56.400 0.164 0.000 0.813 147 E CB -0.212 29.581 29.700 0.154 0.000 0.736 147 E HN 0.502 nan 8.360 nan 0.000 0.468 148 W N 1.134 122.439 121.300 0.008 0.000 2.453 148 W HA -0.002 4.659 4.660 0.001 0.000 0.289 148 W C 2.267 178.789 176.519 0.005 0.000 1.215 148 W CA 0.584 57.933 57.345 0.007 0.000 1.297 148 W CB -0.669 28.799 29.460 0.013 0.000 1.113 148 W HN 0.194 nan 8.180 nan 0.000 0.551 149 E N 1.215 121.555 120.200 0.234 0.000 2.085 149 E HA -0.315 4.036 4.350 0.001 0.000 0.194 149 E C 2.068 178.714 176.600 0.077 0.000 0.994 149 E CA 2.046 58.520 56.400 0.123 0.000 0.801 149 E CB -0.143 29.612 29.700 0.092 0.000 0.743 149 E HN 0.282 nan 8.360 nan 0.000 0.453 150 K N 0.869 121.317 120.400 0.080 0.000 1.973 150 K HA -0.206 4.114 4.320 0.001 0.000 0.212 150 K C 2.127 178.743 176.600 0.027 0.000 1.047 150 K CA 1.913 58.229 56.287 0.048 0.000 0.937 150 K CB -0.118 32.412 32.500 0.050 0.000 0.721 150 K HN -0.061 nan 8.250 nan 0.000 0.440 151 K N 0.519 120.932 120.400 0.021 0.000 2.074 151 K HA -0.144 4.177 4.320 0.001 0.000 0.209 151 K C 2.162 178.734 176.600 -0.046 0.000 1.048 151 K CA 2.131 58.400 56.287 -0.029 0.000 0.926 151 K CB -0.349 32.103 32.500 -0.080 0.000 0.713 151 K HN 0.244 nan 8.250 nan 0.000 0.444 152 I N 0.438 120.982 120.570 -0.044 0.000 2.163 152 I HA -0.343 3.827 4.170 0.001 0.000 0.243 152 I C 2.596 178.718 176.117 0.008 0.000 1.085 152 I CA 1.072 62.350 61.300 -0.037 0.000 1.347 152 I CB -0.440 37.546 38.000 -0.023 0.000 1.044 152 I HN 0.174 nan 8.210 nan 0.000 0.408 153 S N 0.398 116.107 115.700 0.016 0.000 2.365 153 S HA -0.284 4.187 4.470 0.001 0.000 0.221 153 S C 1.948 176.554 174.600 0.010 0.000 1.037 153 S CA 2.026 60.238 58.200 0.020 0.000 1.060 153 S CB -0.307 62.904 63.200 0.018 0.000 0.974 153 S HN 0.415 nan 8.310 nan 0.000 0.427 154 E N 0.483 120.683 120.200 0.000 0.000 2.068 154 E HA -0.245 4.105 4.350 0.001 0.000 0.207 154 E C 2.324 178.912 176.600 -0.020 0.000 1.032 154 E CA 1.363 57.756 56.400 -0.011 0.000 0.839 154 E CB -0.407 29.285 29.700 -0.014 0.000 0.758 154 E HN 0.614 nan 8.360 nan 0.000 0.457 155 A N 0.739 123.552 122.820 -0.012 0.000 2.024 155 A HA -0.181 4.140 4.320 0.001 0.000 0.220 155 A C 2.103 179.660 177.584 -0.045 0.000 1.164 155 A CA 1.167 53.200 52.037 -0.007 0.000 0.643 155 A CB -0.513 18.515 19.000 0.047 0.000 0.806 155 A HN 0.205 nan 8.150 nan 0.000 0.451 156 I N -1.221 119.342 120.570 -0.012 0.000 2.584 156 I HA -0.118 4.053 4.170 0.001 0.000 0.255 156 I C 1.807 177.872 176.117 -0.087 0.000 1.145 156 I CA 0.714 61.968 61.300 -0.077 0.000 1.462 156 I CB -0.240 37.784 38.000 0.040 0.000 1.102 156 I HN 0.260 nan 8.210 nan 0.000 0.433 157 Q N -0.040 119.733 119.800 -0.046 0.000 2.365 157 Q HA 0.087 4.427 4.340 0.001 0.000 0.203 157 Q C 1.507 177.474 176.000 -0.055 0.000 0.929 157 Q CA 0.537 56.317 55.803 -0.038 0.000 0.948 157 Q CB 0.432 29.159 28.738 -0.017 0.000 1.043 157 Q HN 0.454 nan 8.270 nan 0.000 0.505 158 M N 0.085 119.635 119.600 -0.083 0.000 2.333 158 M HA 0.101 4.582 4.480 0.001 0.000 0.257 158 M C 0.166 176.397 176.300 -0.114 0.000 1.078 158 M CA 0.102 55.352 55.300 -0.085 0.000 1.005 158 M CB 0.539 33.093 32.600 -0.077 0.000 1.444 158 M HN -0.065 nan 8.290 nan 0.000 0.496 159 R N 0.000 120.408 120.500 -0.153 0.000 2.786 159 R HA 0.000 4.341 4.340 0.001 0.000 0.208 159 R CA 0.000 55.995 56.100 -0.174 0.000 0.921 159 R CB 0.000 30.111 30.300 -0.315 0.000 0.687 159 R HN 0.000 nan 8.270 nan 0.000 0.535