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 3bn6_1_A DATA FIRST_RESID 1 DATA SEQUENCE cTEPLGLKDN TIPNKQITAS SYYKTWGLSA FSWFPYYARL DNQGKFNAWT DATA SEQUENCE AQTNSASEWL QIDLGSQKRV TGIITQGARD FGHIQYVAAY RVAYGDDGVT DATA SEQUENCE WTEYKDPGAS ESKIFPGNMD NNSHKKNIFE TPFQARFVRI QPVAWHNRIT DATA SEQUENCE LRVELLGc 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 c HA 0.000 nan 4.570 nan 0.000 0.325 1 c C 0.000 174.075 174.090 -0.026 0.000 1.270 1 c CA 0.000 56.317 56.329 -0.020 0.000 1.963 1 c CB 0.000 42.497 42.510 -0.021 0.000 2.134 2 T N -2.088 112.452 114.554 -0.023 0.000 3.442 2 T HA 0.333 3.718 4.350 -1.608 0.000 0.295 2 T C -0.255 174.431 174.700 -0.024 0.000 1.007 2 T CA -0.110 61.973 62.100 -0.029 0.000 0.962 2 T CB 0.097 68.949 68.868 -0.026 0.000 1.187 2 T HN 0.466 nan 8.240 nan 0.000 0.490 3 E N 2.726 122.913 120.200 -0.021 0.000 2.343 3 E HA 0.350 3.735 4.350 -1.608 0.000 0.269 3 E C -2.671 173.919 176.600 -0.017 0.000 1.047 3 E CA -2.603 53.788 56.400 -0.016 0.000 0.874 3 E CB 0.930 30.622 29.700 -0.014 0.000 1.033 3 E HN 0.211 nan 8.360 nan 0.000 0.409 4 P HA 0.051 nan 4.420 nan 0.000 0.268 4 P C 0.348 177.642 177.300 -0.010 0.000 1.204 4 P CA 0.268 63.362 63.100 -0.009 0.000 0.768 4 P CB 0.444 32.144 31.700 -0.001 0.000 0.842 5 L N 2.218 123.435 121.223 -0.010 0.000 2.612 5 L HA 0.233 3.608 4.340 -1.608 0.000 0.230 5 L C 1.429 178.294 176.870 -0.008 0.000 1.140 5 L CA 0.681 55.515 54.840 -0.011 0.000 0.896 5 L CB -0.565 41.487 42.059 -0.012 0.000 1.065 5 L HN 0.740 nan 8.230 nan 0.000 0.447 6 G N -0.882 107.917 108.800 -0.002 0.000 2.183 6 G HA2 -0.212 2.783 3.960 -1.608 0.000 0.168 6 G HA3 -0.212 2.783 3.960 -1.608 0.000 0.168 6 G C 0.659 175.565 174.900 0.011 0.000 1.008 6 G CA -0.141 44.959 45.100 0.001 0.000 0.677 6 G HN 0.199 nan 8.290 nan 0.000 0.498 7 L N 0.155 121.389 121.223 0.017 0.000 2.049 7 L HA 0.179 3.554 4.340 -1.608 0.000 0.203 7 L C 2.734 179.629 176.870 0.041 0.000 1.074 7 L CA 1.794 56.653 54.840 0.033 0.000 0.749 7 L CB -0.331 41.749 42.059 0.035 0.000 0.907 7 L HN 0.253 nan 8.230 nan 0.000 0.439 8 K N 0.508 120.926 120.400 0.030 0.000 2.097 8 K HA -0.206 3.149 4.320 -1.608 0.000 0.206 8 K C 1.089 177.711 176.600 0.037 0.000 1.049 8 K CA 1.857 58.166 56.287 0.036 0.000 0.933 8 K CB -0.016 32.500 32.500 0.027 0.000 0.717 8 K HN 0.401 nan 8.250 nan 0.000 0.442 9 D N -1.030 119.385 120.400 0.027 0.000 2.325 9 D HA -0.018 3.657 4.640 -1.608 0.000 0.225 9 D C -0.430 175.882 176.300 0.019 0.000 1.096 9 D CA -0.027 53.986 54.000 0.022 0.000 0.844 9 D CB -0.590 40.219 40.800 0.014 0.000 0.925 9 D HN 0.315 nan 8.370 nan 0.000 0.513 10 N N -1.109 117.606 118.700 0.026 0.000 2.753 10 N HA -0.257 3.518 4.740 -1.608 0.000 0.251 10 N C 0.596 176.107 175.510 0.002 0.000 1.097 10 N CA 0.922 53.985 53.050 0.020 0.000 0.786 10 N CB -1.303 37.196 38.487 0.019 0.000 1.137 10 N HN 0.511 nan 8.380 nan 0.000 0.566 11 T N -1.683 112.871 114.554 0.000 0.000 2.867 11 T HA 0.033 3.418 4.350 -1.608 0.000 0.268 11 T C 0.862 175.552 174.700 -0.017 0.000 1.057 11 T CA 0.635 62.729 62.100 -0.010 0.000 1.136 11 T CB 0.185 69.048 68.868 -0.009 0.000 0.874 11 T HN 0.264 nan 8.240 nan 0.000 0.466 12 I N 4.605 125.168 120.570 -0.011 0.000 2.337 12 I HA 0.251 3.456 4.170 -1.608 0.000 0.291 12 I C -2.005 174.099 176.117 -0.022 0.000 1.046 12 I CA -2.656 58.633 61.300 -0.018 0.000 1.324 12 I CB 1.052 39.047 38.000 -0.007 0.000 1.409 12 I HN 0.095 nan 8.210 nan 0.000 0.494 13 P HA 0.087 nan 4.420 nan 0.000 0.272 13 P C -0.121 177.124 177.300 -0.090 0.000 1.223 13 P CA -0.261 62.797 63.100 -0.071 0.000 0.784 13 P CB 0.800 32.454 31.700 -0.075 0.000 0.923 14 N N 2.373 120.961 118.700 -0.187 0.000 2.091 14 N HA -0.204 3.572 4.740 -1.608 0.000 0.193 14 N C 1.559 176.956 175.510 -0.188 0.000 1.021 14 N CA 1.775 54.637 53.050 -0.313 0.000 0.862 14 N CB -0.654 37.267 38.487 -0.943 0.000 1.018 14 N HN 0.612 nan 8.380 nan 0.000 0.429 15 K N 0.704 121.000 120.400 -0.173 0.000 2.360 15 K HA -0.092 3.263 4.320 -1.608 0.000 0.201 15 K C 1.251 177.854 176.600 0.006 0.000 1.046 15 K CA 1.130 57.371 56.287 -0.075 0.000 0.945 15 K CB -0.115 32.342 32.500 -0.072 0.000 0.750 15 K HN 0.252 nan 8.250 nan 0.000 0.464 16 Q N 0.542 120.344 119.800 0.003 0.000 2.360 16 Q HA 0.245 3.620 4.340 -1.608 0.000 0.202 16 Q C -0.255 175.789 176.000 0.073 0.000 0.915 16 Q CA 0.074 55.899 55.803 0.037 0.000 0.943 16 Q CB 0.349 29.080 28.738 -0.011 0.000 1.064 16 Q HN 0.364 nan 8.270 nan 0.000 0.511 17 I N 1.499 122.117 120.570 0.081 0.000 2.382 17 I HA 0.226 3.431 4.170 -1.608 0.000 0.285 17 I C 0.021 176.186 176.117 0.080 0.000 1.007 17 I CA -0.501 60.852 61.300 0.087 0.000 1.142 17 I CB 1.505 39.564 38.000 0.098 0.000 1.289 17 I HN -0.042 nan 8.210 nan 0.000 0.453 18 T N 2.502 117.106 114.554 0.084 0.000 2.858 18 T HA 0.963 4.348 4.350 -1.608 0.000 0.285 18 T C -0.478 174.192 174.700 -0.050 0.000 1.052 18 T CA -0.899 61.243 62.100 0.070 0.000 1.009 18 T CB 2.539 71.532 68.868 0.207 0.000 1.241 18 T HN 0.656 nan 8.240 nan 0.000 0.542 19 A N 0.180 122.882 122.820 -0.197 0.000 2.599 19 A HA 0.695 4.050 4.320 -1.608 0.000 0.290 19 A C 1.039 177.972 177.584 -1.085 0.000 1.101 19 A CA -0.141 51.481 52.037 -0.692 0.000 0.674 19 A CB 0.659 19.141 19.000 -0.863 0.000 1.277 19 A HN 1.384 nan 8.150 nan 0.000 0.419 20 S N 0.036 114.656 115.700 -1.800 0.000 2.400 20 S HA 0.168 3.673 4.470 -1.608 0.000 0.232 20 S C 0.849 175.177 174.600 -0.455 0.000 1.025 20 S CA 1.472 58.839 58.200 -1.388 0.000 0.993 20 S CB -0.708 61.695 63.200 -1.328 0.000 0.808 20 S HN 2.457 nan 8.310 nan 0.000 0.478 21 S N -0.675 114.913 115.700 -0.186 0.000 2.656 21 S HA 0.577 4.082 4.470 -1.608 0.000 0.265 21 S C -1.487 173.337 174.600 0.373 0.000 1.110 21 S CA -0.992 57.235 58.200 0.046 0.000 0.821 21 S CB 0.529 63.697 63.200 -0.054 0.000 1.099 21 S HN 0.953 nan 8.310 nan 0.000 0.471 22 Y N -0.690 119.710 120.300 0.166 0.000 2.534 22 Y HA 0.798 4.375 4.550 -1.622 0.000 0.345 22 Y C -1.238 174.714 175.900 0.086 0.000 1.031 22 Y CA -1.587 56.647 58.100 0.222 0.000 1.022 22 Y CB 0.451 39.078 38.460 0.278 0.000 1.292 22 Y HN 0.908 nan 8.280 nan 0.000 0.459 23 Y N 3.165 123.432 120.300 -0.056 0.000 2.346 23 Y HA 0.522 4.091 4.550 -1.635 0.000 0.330 23 Y C -0.786 175.109 175.900 -0.009 0.000 1.178 23 Y CA -0.899 57.113 58.100 -0.146 0.000 1.331 23 Y CB 1.019 39.323 38.460 -0.261 0.000 1.253 23 Y HN 0.706 nan 8.280 nan 0.000 0.529 24 K N 4.388 124.370 120.400 -0.698 0.000 2.640 24 K HA 0.232 3.587 4.320 -1.608 0.000 0.245 24 K C -0.897 175.150 176.600 -0.922 0.000 0.962 24 K CA -0.649 55.286 56.287 -0.586 0.000 0.896 24 K CB 1.302 33.593 32.500 -0.349 0.000 1.147 24 K HN 0.629 nan 8.250 nan 0.000 0.445 25 T N 2.473 116.472 114.554 -0.926 0.000 2.866 25 T HA -0.077 3.308 4.350 -1.608 0.000 0.293 25 T C 0.079 174.220 174.700 -0.932 0.000 1.005 25 T CA 0.300 61.717 62.100 -1.139 0.000 1.162 25 T CB -0.259 67.863 68.868 -1.243 0.000 0.968 25 T HN 0.698 nan 8.240 nan 0.000 0.530 26 W N 1.087 122.193 121.300 -0.324 0.000 7.375 26 W HA -0.174 3.538 4.660 -1.580 0.000 0.411 26 W C 0.835 177.234 176.519 -0.200 0.000 1.571 26 W CA -0.007 57.195 57.345 -0.239 0.000 1.190 26 W CB -2.794 26.515 29.460 -0.252 0.000 2.764 26 W HN 1.369 nan 8.180 nan 0.000 1.663 27 G N -0.867 107.909 108.800 -0.040 0.000 2.212 27 G HA2 -0.321 2.674 3.960 -1.608 0.000 0.267 27 G HA3 -0.321 2.674 3.960 -1.608 0.000 0.267 27 G C 0.225 175.138 174.900 0.022 0.000 1.002 27 G CA 0.299 45.377 45.100 -0.036 0.000 0.729 27 G HN 0.720 nan 8.290 nan 0.000 0.517 28 L N 0.760 122.038 121.223 0.092 0.000 2.265 28 L HA 0.367 3.742 4.340 -1.608 0.000 0.288 28 L C 1.899 178.841 176.870 0.120 0.000 1.058 28 L CA 0.202 55.149 54.840 0.179 0.000 0.809 28 L CB 1.491 43.787 42.059 0.394 0.000 1.179 28 L HN 0.199 nan 8.230 nan 0.000 0.429 29 S N 3.064 118.813 115.700 0.081 0.000 2.402 29 S HA -0.244 3.261 4.470 -1.608 0.000 0.233 29 S C 1.927 176.505 174.600 -0.035 0.000 1.030 29 S CA 1.743 59.969 58.200 0.044 0.000 1.003 29 S CB 0.077 63.331 63.200 0.090 0.000 0.813 29 S HN 0.816 nan 8.310 nan 0.000 0.477 30 A N -0.292 122.544 122.820 0.026 0.000 2.070 30 A HA 0.141 3.496 4.320 -1.608 0.000 0.220 30 A C 0.983 178.216 177.584 -0.585 0.000 1.159 30 A CA 0.834 52.787 52.037 -0.140 0.000 0.656 30 A CB -0.512 18.503 19.000 0.024 0.000 0.800 30 A HN 0.588 nan 8.150 nan 0.000 0.453 31 F N 0.701 120.403 119.950 -0.413 0.000 2.983 31 F HA 0.298 3.866 4.527 -1.599 0.000 0.307 31 F C 0.445 175.843 175.800 -0.671 0.000 1.218 31 F CA -0.466 57.160 58.000 -0.624 0.000 1.323 31 F CB 0.184 39.099 39.000 -0.143 0.000 0.989 31 F HN -0.124 nan 8.300 nan 0.000 0.509 32 S N -0.272 114.963 115.700 -0.775 0.000 2.513 32 S HA 0.177 3.682 4.470 -1.608 0.000 0.276 32 S C -0.672 173.489 174.600 -0.732 0.000 1.254 32 S CA -0.420 57.360 58.200 -0.700 0.000 1.053 32 S CB 0.418 62.865 63.200 -1.254 0.000 0.958 32 S HN 0.363 nan 8.310 nan 0.000 0.491 33 W N 3.377 124.543 121.300 -0.224 0.000 2.024 33 W HA 0.430 4.578 4.660 -0.854 0.000 0.318 33 W C -0.605 175.907 176.519 -0.013 0.000 0.817 33 W CA -1.077 56.318 57.345 0.084 0.000 1.745 33 W CB -0.548 29.020 29.460 0.181 0.000 1.940 33 W HN 0.557 nan 8.180 nan 0.000 0.346 34 F N 2.887 122.657 119.950 -0.299 0.000 2.628 34 F HA -0.032 3.539 4.527 -1.593 0.000 0.362 34 F C -0.731 174.776 175.800 -0.490 0.000 1.148 34 F CA -1.164 56.280 58.000 -0.927 0.000 1.352 34 F CB 0.142 37.894 39.000 -2.080 0.000 1.081 34 F HN 0.052 nan 8.300 nan 0.000 0.605 35 P HA -0.220 nan 4.420 nan 0.000 0.216 35 P C 0.830 178.085 177.300 -0.074 0.000 1.150 35 P CA 1.611 64.617 63.100 -0.156 0.000 0.837 35 P CB -0.215 31.316 31.700 -0.281 0.000 0.786 36 Y N -4.604 115.669 120.300 -0.045 0.000 2.619 36 Y HA 0.040 3.632 4.550 -1.597 0.000 0.308 36 Y C 1.167 177.163 175.900 0.161 0.000 1.192 36 Y CA 0.050 58.145 58.100 -0.008 0.000 1.319 36 Y CB -1.701 36.698 38.460 -0.102 0.000 1.030 36 Y HN -0.006 nan 8.280 nan 0.000 0.517 37 Y N 1.077 121.456 120.300 0.133 0.000 2.482 37 Y HA 0.438 4.048 4.550 -1.567 0.000 0.270 37 Y C 1.581 177.610 175.900 0.216 0.000 1.152 37 Y CA -0.858 57.358 58.100 0.194 0.000 1.292 37 Y CB -0.396 38.168 38.460 0.173 0.000 1.070 37 Y HN 0.250 nan 8.280 nan 0.000 0.528 38 A N 1.426 124.467 122.820 0.368 0.000 3.051 38 A HA 0.256 3.611 4.320 -1.608 0.000 0.257 38 A C 0.379 178.081 177.584 0.197 0.000 1.785 38 A CA -0.172 52.043 52.037 0.298 0.000 1.420 38 A CB -1.030 18.137 19.000 0.277 0.000 1.063 38 A HN 0.226 nan 8.150 nan 0.000 0.630 39 R N 0.040 120.653 120.500 0.188 0.000 2.494 39 R HA 0.449 3.824 4.340 -1.608 0.000 0.305 39 R C -0.783 175.566 176.300 0.083 0.000 0.959 39 R CA -1.036 55.137 56.100 0.122 0.000 0.864 39 R CB 1.692 32.072 30.300 0.133 0.000 1.159 39 R HN 0.413 nan 8.270 nan 0.000 0.446 40 L N 3.442 124.681 121.223 0.027 0.000 2.593 40 L HA -0.116 3.259 4.340 -1.608 0.000 0.287 40 L C 0.014 176.897 176.870 0.022 0.000 1.243 40 L CA 1.366 56.185 54.840 -0.033 0.000 0.890 40 L CB -0.066 41.925 42.059 -0.113 0.000 1.134 40 L HN 0.717 nan 8.230 nan 0.000 0.502 41 D N 1.106 121.535 120.400 0.048 0.000 2.983 41 D HA -0.252 3.423 4.640 -1.608 0.000 0.225 41 D C 0.036 176.381 176.300 0.074 0.000 1.174 41 D CA 0.855 54.916 54.000 0.102 0.000 0.831 41 D CB -1.252 39.625 40.800 0.129 0.000 1.104 41 D HN 0.687 nan 8.370 nan 0.000 0.421 42 N N 1.337 120.081 118.700 0.073 0.000 2.458 42 N HA -0.011 3.764 4.740 -1.608 0.000 0.258 42 N C -0.088 175.440 175.510 0.030 0.000 1.219 42 N CA 0.649 53.733 53.050 0.056 0.000 0.902 42 N CB 0.529 39.063 38.487 0.079 0.000 1.076 42 N HN 0.045 nan 8.380 nan 0.000 0.455 43 Q N 1.386 121.185 119.800 -0.002 0.000 2.257 43 Q HA 0.677 4.052 4.340 -1.608 0.000 0.262 43 Q C 0.428 176.383 176.000 -0.075 0.000 0.997 43 Q CA -0.687 55.102 55.803 -0.022 0.000 0.873 43 Q CB 1.621 30.351 28.738 -0.015 0.000 1.312 43 Q HN 0.877 nan 8.270 nan 0.000 0.450 44 G N 0.854 109.601 108.800 -0.088 0.000 2.462 44 G HA2 -0.215 2.780 3.960 -1.608 0.000 0.685 44 G HA3 -0.215 2.780 3.960 -1.608 0.000 0.685 44 G C 0.449 175.211 174.900 -0.229 0.000 1.295 44 G CA -0.076 44.934 45.100 -0.150 0.000 0.941 44 G HN 0.568 nan 8.290 nan 0.000 0.554 45 K N -0.989 119.200 120.400 -0.351 0.000 2.009 45 K HA -0.027 3.328 4.320 -1.608 0.000 0.210 45 K C 0.716 176.757 176.600 -0.931 0.000 1.049 45 K CA 1.823 57.737 56.287 -0.622 0.000 0.929 45 K CB -0.066 31.933 32.500 -0.835 0.000 0.714 45 K HN 0.323 nan 8.250 nan 0.000 0.440 46 F N 3.002 122.591 119.950 -0.602 0.000 2.318 46 F HA 0.244 4.302 4.527 -0.781 0.000 0.356 46 F C 0.113 175.424 175.800 -0.814 0.000 1.109 46 F CA -1.337 56.022 58.000 -1.069 0.000 1.234 46 F CB 0.604 39.019 39.000 -0.974 0.000 1.545 46 F HN 0.213 nan 8.300 nan 0.000 0.534 47 N N 1.273 119.793 118.700 -0.301 0.000 2.338 47 N HA 0.571 4.346 4.740 -1.608 0.000 0.251 47 N C -0.508 175.116 175.510 0.190 0.000 1.199 47 N CA -0.031 52.959 53.050 -0.101 0.000 0.879 47 N CB 0.677 39.142 38.487 -0.037 0.000 1.159 47 N HN 0.354 nan 8.380 nan 0.000 0.514 48 A N -0.456 122.620 122.820 0.426 0.000 2.566 48 A HA 0.497 3.852 4.320 -1.608 0.000 0.290 48 A C -2.358 175.664 177.584 0.729 0.000 1.071 48 A CA -1.029 51.337 52.037 0.549 0.000 0.658 48 A CB 0.444 19.723 19.000 0.465 0.000 1.285 48 A HN 0.282 nan 8.150 nan 0.000 0.427 49 W N 1.226 122.748 121.300 0.371 0.000 2.365 49 W HA 0.697 4.393 4.660 -1.606 0.000 0.316 49 W C -0.799 175.846 176.519 0.211 0.000 1.164 49 W CA 0.206 57.724 57.345 0.288 0.000 1.204 49 W CB 1.507 31.055 29.460 0.146 0.000 1.213 49 W HN 0.624 nan 8.180 nan 0.000 0.539 50 T N 5.506 119.655 114.554 -0.675 0.000 2.879 50 T HA 0.611 3.996 4.350 -1.608 0.000 0.290 50 T C -0.190 173.794 174.700 -1.194 0.000 0.993 50 T CA -0.479 61.036 62.100 -0.975 0.000 0.975 50 T CB 1.174 69.619 68.868 -0.705 0.000 0.981 50 T HN 0.637 nan 8.240 nan 0.000 0.439 51 A N 2.177 124.156 122.820 -1.401 0.000 2.445 51 A HA 0.294 3.649 4.320 -1.608 0.000 0.242 51 A C 1.620 178.935 177.584 -0.449 0.000 1.075 51 A CA -0.127 51.452 52.037 -0.763 0.000 0.777 51 A CB 0.229 18.841 19.000 -0.646 0.000 1.013 51 A HN 0.860 nan 8.150 nan 0.000 0.493 52 Q N 0.762 120.434 119.800 -0.214 0.000 2.084 52 Q HA -0.069 3.306 4.340 -1.608 0.000 0.202 52 Q C 0.948 176.803 176.000 -0.243 0.000 0.978 52 Q CA 2.277 57.996 55.803 -0.139 0.000 0.844 52 Q CB -0.230 28.441 28.738 -0.112 0.000 0.898 52 Q HN 0.953 nan 8.270 nan 0.000 0.426 53 T N -1.905 112.479 114.554 -0.283 0.000 2.924 53 T HA 0.486 3.871 4.350 -1.608 0.000 0.291 53 T C -0.437 173.998 174.700 -0.441 0.000 1.045 53 T CA -1.027 60.891 62.100 -0.304 0.000 1.015 53 T CB 1.038 69.787 68.868 -0.198 0.000 1.103 53 T HN 0.038 nan 8.240 nan 0.000 0.496 54 N N 2.066 120.495 118.700 -0.452 0.000 2.868 54 N HA 0.393 4.168 4.740 -1.608 0.000 0.252 54 N C -0.937 174.270 175.510 -0.506 0.000 1.130 54 N CA -0.048 52.572 53.050 -0.717 0.000 1.026 54 N CB 0.709 38.910 38.487 -0.476 0.000 1.335 54 N HN 0.669 nan 8.380 nan 0.000 0.516 55 S N -0.334 115.043 115.700 -0.539 0.000 2.548 55 S HA 0.623 4.128 4.470 -1.608 0.000 0.286 55 S C 0.546 175.083 174.600 -0.104 0.000 1.098 55 S CA -0.655 57.445 58.200 -0.168 0.000 0.930 55 S CB 1.352 64.502 63.200 -0.083 0.000 1.070 55 S HN 0.379 nan 8.310 nan 0.000 0.480 56 A N 2.165 125.112 122.820 0.213 0.000 2.252 56 A HA 0.168 3.523 4.320 -1.608 0.000 0.207 56 A C 1.569 179.260 177.584 0.180 0.000 1.194 56 A CA 0.940 53.151 52.037 0.290 0.000 0.809 56 A CB -0.726 18.470 19.000 0.327 0.000 0.814 56 A HN 1.151 nan 8.150 nan 0.000 0.482 57 S N -0.747 115.021 115.700 0.112 0.000 2.556 57 S HA 0.150 3.655 4.470 -1.608 0.000 0.216 57 S C 0.209 174.886 174.600 0.127 0.000 0.970 57 S CA -0.420 57.856 58.200 0.127 0.000 0.912 57 S CB 0.118 63.372 63.200 0.090 0.000 0.790 57 S HN 0.408 nan 8.310 nan 0.000 0.504 58 E N 2.179 122.417 120.200 0.064 0.000 2.349 58 E HA 0.388 3.773 4.350 -1.608 0.000 0.262 58 E C -0.188 176.510 176.600 0.164 0.000 1.088 58 E CA -0.437 55.962 56.400 -0.001 0.000 0.899 58 E CB 0.750 30.444 29.700 -0.010 0.000 1.044 58 E HN 0.682 nan 8.360 nan 0.000 0.420 59 W N 0.719 122.081 121.300 0.103 0.000 3.275 59 W HA 0.447 4.145 4.660 -1.603 0.000 0.306 59 W C -1.950 174.368 176.519 -0.336 0.000 1.259 59 W CA -0.891 56.419 57.345 -0.058 0.000 1.194 59 W CB 0.275 29.648 29.460 -0.144 0.000 1.375 59 W HN 0.317 nan 8.180 nan 0.000 0.564 60 L N 2.746 123.915 121.223 -0.089 0.000 2.333 60 L HA 0.470 3.845 4.340 -1.608 0.000 0.280 60 L C -0.340 176.541 176.870 0.019 0.000 1.004 60 L CA -0.438 54.152 54.840 -0.418 0.000 0.820 60 L CB 1.893 43.589 42.059 -0.604 0.000 1.247 60 L HN 0.542 nan 8.230 nan 0.000 0.416 61 Q N 4.852 124.731 119.800 0.132 0.000 2.316 61 Q HA 0.621 3.996 4.340 -1.608 0.000 0.264 61 Q C -1.610 174.482 176.000 0.155 0.000 0.987 61 Q CA -0.570 55.334 55.803 0.168 0.000 0.852 61 Q CB 1.553 30.444 28.738 0.255 0.000 1.287 61 Q HN 0.767 nan 8.270 nan 0.000 0.448 62 I N 3.200 123.872 120.570 0.169 0.000 2.389 62 I HA 0.224 3.429 4.170 -1.608 0.000 0.288 62 I C -0.792 175.397 176.117 0.120 0.000 0.999 62 I CA -0.781 60.594 61.300 0.126 0.000 1.129 62 I CB 1.687 39.738 38.000 0.086 0.000 1.288 62 I HN 0.566 nan 8.210 nan 0.000 0.444 63 D N 6.827 127.239 120.400 0.021 0.000 2.359 63 D HA 0.253 3.928 4.640 -1.608 0.000 0.230 63 D C 0.733 176.890 176.300 -0.239 0.000 1.118 63 D CA -0.206 53.616 54.000 -0.297 0.000 0.844 63 D CB 1.277 41.928 40.800 -0.248 0.000 1.059 63 D HN 0.449 nan 8.370 nan 0.000 0.493 64 L N 3.171 124.241 121.223 -0.255 0.000 2.456 64 L HA 0.104 3.479 4.340 -1.608 0.000 0.224 64 L C 1.975 178.753 176.870 -0.152 0.000 1.148 64 L CA 0.786 55.541 54.840 -0.142 0.000 0.825 64 L CB -0.273 41.731 42.059 -0.091 0.000 0.937 64 L HN 0.777 nan 8.230 nan 0.000 0.450 65 G N -0.302 108.357 108.800 -0.235 0.000 2.268 65 G HA2 -0.291 2.705 3.960 -1.608 0.000 0.240 65 G HA3 -0.291 2.705 3.960 -1.608 0.000 0.240 65 G C 0.309 175.132 174.900 -0.129 0.000 1.010 65 G CA 0.233 45.235 45.100 -0.163 0.000 0.618 65 G HN 0.549 nan 8.290 nan 0.000 0.516 66 S N -1.226 114.400 115.700 -0.124 0.000 2.611 66 S HA 0.636 4.141 4.470 -1.608 0.000 0.268 66 S C -0.910 173.655 174.600 -0.058 0.000 1.156 66 S CA -0.519 57.638 58.200 -0.073 0.000 0.817 66 S CB 1.464 64.637 63.200 -0.045 0.000 1.122 66 S HN 0.484 nan 8.310 nan 0.000 0.466 67 Q N 0.929 120.716 119.800 -0.022 0.000 2.313 67 Q HA 0.387 3.762 4.340 -1.608 0.000 0.266 67 Q C -0.569 175.428 176.000 -0.006 0.000 0.989 67 Q CA 0.067 55.872 55.803 0.003 0.000 0.890 67 Q CB 0.591 29.342 28.738 0.022 0.000 1.200 67 Q HN 0.369 nan 8.270 nan 0.000 0.396 68 K N 2.036 122.435 120.400 -0.002 0.000 2.480 68 K HA 0.414 3.769 4.320 -1.608 0.000 0.258 68 K C -0.865 175.707 176.600 -0.046 0.000 0.990 68 K CA -0.900 55.372 56.287 -0.024 0.000 0.857 68 K CB 2.016 34.497 32.500 -0.032 0.000 1.384 68 K HN 0.476 nan 8.250 nan 0.000 0.446 69 R N 1.276 121.731 120.500 -0.074 0.000 2.229 69 R HA 0.334 3.709 4.340 -1.608 0.000 0.328 69 R C -0.915 175.264 176.300 -0.201 0.000 1.009 69 R CA -0.398 55.627 56.100 -0.126 0.000 0.864 69 R CB 0.607 30.858 30.300 -0.082 0.000 1.085 69 R HN 0.250 nan 8.270 nan 0.000 0.453 70 V N 4.833 124.489 119.914 -0.429 0.000 2.350 70 V HA 0.188 3.343 4.120 -1.608 0.000 0.276 70 V C 1.041 176.909 176.094 -0.375 0.000 1.028 70 V CA -0.364 61.646 62.300 -0.484 0.000 0.860 70 V CB 1.266 32.590 31.823 -0.832 0.000 0.990 70 V HN 1.023 nan 8.190 nan 0.000 0.453 71 T N 0.347 114.852 114.554 -0.081 0.000 2.985 71 T HA 0.510 3.895 4.350 -1.608 0.000 0.254 71 T C 0.628 175.306 174.700 -0.038 0.000 1.021 71 T CA 0.441 62.562 62.100 0.035 0.000 0.957 71 T CB 0.689 69.543 68.868 -0.024 0.000 1.047 71 T HN 1.001 nan 8.240 nan 0.000 0.511 72 G N 0.437 109.150 108.800 -0.147 0.000 2.550 72 G HA2 0.628 3.623 3.960 -1.608 0.000 0.293 72 G HA3 0.628 3.623 3.960 -1.608 0.000 0.293 72 G C -2.328 172.361 174.900 -0.351 0.000 1.402 72 G CA -0.774 44.025 45.100 -0.501 0.000 0.784 72 G HN 0.486 nan 8.290 nan 0.000 0.482 73 I N -0.615 119.720 120.570 -0.392 0.000 2.775 73 I HA 0.672 3.877 4.170 -1.608 0.000 0.295 73 I C -1.594 174.446 176.117 -0.128 0.000 1.287 73 I CA -1.262 59.928 61.300 -0.183 0.000 1.029 73 I CB 2.091 40.014 38.000 -0.128 0.000 1.282 73 I HN 0.468 nan 8.210 nan 0.000 0.426 74 I N 5.680 126.202 120.570 -0.080 0.000 2.498 74 I HA 0.508 3.713 4.170 -1.608 0.000 0.290 74 I C -0.455 175.621 176.117 -0.068 0.000 1.032 74 I CA -0.419 60.841 61.300 -0.066 0.000 1.073 74 I CB 2.345 40.289 38.000 -0.093 0.000 1.251 74 I HN 0.608 nan 8.210 nan 0.000 0.426 75 T N 1.784 116.323 114.554 -0.025 0.000 2.901 75 T HA 0.725 4.110 4.350 -1.608 0.000 0.293 75 T C -0.801 173.907 174.700 0.013 0.000 1.084 75 T CA -0.806 61.290 62.100 -0.007 0.000 1.008 75 T CB 2.484 71.374 68.868 0.037 0.000 1.170 75 T HN 0.615 nan 8.240 nan 0.000 0.509 76 Q N -0.577 119.248 119.800 0.042 0.000 2.553 76 Q HA 0.664 4.039 4.340 -1.608 0.000 0.293 76 Q C 0.031 176.113 176.000 0.136 0.000 1.038 76 Q CA -1.293 54.558 55.803 0.080 0.000 0.777 76 Q CB 2.405 31.184 28.738 0.070 0.000 1.487 76 Q HN 0.986 nan 8.270 nan 0.000 0.426 77 G N -0.153 108.744 108.800 0.162 0.000 3.019 77 G HA2 0.885 3.880 3.960 -1.608 0.000 0.152 77 G HA3 0.885 3.880 3.960 -1.608 0.000 0.152 77 G C -1.096 173.912 174.900 0.180 0.000 1.320 77 G CA 0.045 45.275 45.100 0.216 0.000 1.013 77 G HN 0.702 nan 8.290 nan 0.000 0.593 78 A N -1.695 121.229 122.820 0.174 0.000 2.511 78 A HA 0.765 4.120 4.320 -1.608 0.000 0.293 78 A C -1.098 176.569 177.584 0.138 0.000 1.098 78 A CA -0.521 51.616 52.037 0.166 0.000 0.643 78 A CB 1.105 20.240 19.000 0.226 0.000 1.302 78 A HN 0.809 nan 8.150 nan 0.000 0.446 79 R N 0.329 120.920 120.500 0.152 0.000 2.686 79 R HA 0.607 3.983 4.340 -1.608 0.000 0.286 79 R C -2.087 174.321 176.300 0.180 0.000 0.969 79 R CA -0.336 55.846 56.100 0.137 0.000 0.898 79 R CB 1.726 32.096 30.300 0.116 0.000 1.183 79 R HN 0.739 nan 8.270 nan 0.000 0.456 80 D N 3.671 124.177 120.400 0.176 0.000 2.575 80 D HA 0.235 3.910 4.640 -1.608 0.000 0.250 80 D C -1.150 175.413 176.300 0.438 0.000 1.279 80 D CA -0.315 53.868 54.000 0.304 0.000 0.925 80 D CB 0.394 41.281 40.800 0.145 0.000 1.261 80 D HN 0.542 nan 8.370 nan 0.000 0.567 81 F N 2.895 122.942 119.950 0.160 0.000 3.027 81 F HA -0.134 3.408 4.527 -1.640 0.000 0.276 81 F C 1.592 177.533 175.800 0.235 0.000 0.967 81 F CA 1.266 59.373 58.000 0.178 0.000 0.929 81 F CB -1.313 37.788 39.000 0.167 0.000 0.873 81 F HN 0.730 nan 8.300 nan 0.000 0.787 82 G N -1.073 107.857 108.800 0.217 0.000 2.184 82 G HA2 -0.356 2.639 3.960 -1.608 0.000 0.264 82 G HA3 -0.356 2.639 3.960 -1.608 0.000 0.264 82 G C -0.045 174.872 174.900 0.028 0.000 0.975 82 G CA 0.389 45.553 45.100 0.106 0.000 0.642 82 G HN 0.746 nan 8.290 nan 0.000 0.536 83 H N -0.046 119.082 119.070 0.097 0.000 2.556 83 H HA 0.584 4.171 4.556 -1.615 0.000 0.310 83 H C 0.873 176.238 175.328 0.061 0.000 1.057 83 H CA -0.628 55.456 56.048 0.060 0.000 1.264 83 H CB 0.763 30.532 29.762 0.011 0.000 1.404 83 H HN 0.284 nan 8.280 nan 0.000 0.462 84 I N 3.776 124.450 120.570 0.174 0.000 2.533 84 I HA 0.038 3.243 4.170 -1.608 0.000 0.284 84 I C 0.045 176.294 176.117 0.221 0.000 1.109 84 I CA 0.452 61.885 61.300 0.222 0.000 1.412 84 I CB 0.286 38.451 38.000 0.276 0.000 1.396 84 I HN 0.494 nan 8.210 nan 0.000 0.543 85 Q N 6.829 126.730 119.800 0.169 0.000 2.347 85 Q HA 0.633 4.008 4.340 -1.608 0.000 0.271 85 Q C -1.564 174.533 176.000 0.161 0.000 1.064 85 Q CA -0.799 55.017 55.803 0.022 0.000 0.800 85 Q CB 2.813 31.471 28.738 -0.133 0.000 1.304 85 Q HN 0.582 nan 8.270 nan 0.000 0.438 86 Y N -2.792 117.580 120.300 0.120 0.000 2.702 86 Y HA 0.556 4.137 4.550 -1.615 0.000 0.336 86 Y C -1.735 174.285 175.900 0.201 0.000 1.203 86 Y CA -1.337 56.843 58.100 0.133 0.000 1.072 86 Y CB 0.394 38.934 38.460 0.134 0.000 1.327 86 Y HN 0.292 nan 8.280 nan 0.000 0.456 87 V N 2.467 122.652 119.914 0.452 0.000 2.406 87 V HA 0.577 3.732 4.120 -1.608 0.000 0.272 87 V C 0.775 177.194 176.094 0.542 0.000 1.043 87 V CA 0.334 62.904 62.300 0.450 0.000 0.915 87 V CB 0.706 32.765 31.823 0.393 0.000 0.988 87 V HN 1.107 nan 8.190 nan 0.000 0.466 88 A N 4.299 127.404 122.820 0.476 0.000 2.081 88 A HA 0.737 4.092 4.320 -1.608 0.000 0.214 88 A C 0.946 178.681 177.584 0.252 0.000 1.158 88 A CA 0.861 53.129 52.037 0.385 0.000 0.724 88 A CB 0.174 19.365 19.000 0.317 0.000 0.826 88 A HN 1.195 nan 8.150 nan 0.000 0.463 89 A N -1.063 121.922 122.820 0.276 0.000 2.589 89 A HA 0.665 4.020 4.320 -1.608 0.000 0.296 89 A C -1.053 176.721 177.584 0.317 0.000 1.062 89 A CA -0.424 51.712 52.037 0.165 0.000 0.686 89 A CB 0.624 19.674 19.000 0.084 0.000 1.282 89 A HN 1.248 nan 8.150 nan 0.000 0.404 90 Y N -1.198 119.266 120.300 0.273 0.000 2.624 90 Y HA 0.826 4.413 4.550 -1.606 0.000 0.334 90 Y C -0.611 175.515 175.900 0.376 0.000 1.155 90 Y CA -1.166 57.112 58.100 0.297 0.000 1.046 90 Y CB 0.791 39.419 38.460 0.281 0.000 1.316 90 Y HN 0.761 nan 8.280 nan 0.000 0.457 91 R N 0.858 121.689 120.500 0.552 0.000 2.700 91 R HA 0.894 4.269 4.340 -1.608 0.000 0.253 91 R C -1.466 175.163 176.300 0.548 0.000 1.091 91 R CA -1.319 55.085 56.100 0.506 0.000 1.104 91 R CB 2.144 32.624 30.300 0.301 0.000 1.202 91 R HN 0.564 nan 8.270 nan 0.000 0.532 92 V N 0.474 120.683 119.914 0.492 0.000 2.709 92 V HA 0.708 3.863 4.120 -1.608 0.000 0.308 92 V C -0.875 175.339 176.094 0.199 0.000 1.062 92 V CA -0.749 61.743 62.300 0.321 0.000 0.901 92 V CB 1.836 33.827 31.823 0.280 0.000 1.003 92 V HN 0.936 nan 8.190 nan 0.000 0.425 93 A N 3.939 126.800 122.820 0.068 0.000 2.454 93 A HA 1.048 4.403 4.320 -1.608 0.000 0.302 93 A C -1.500 176.152 177.584 0.113 0.000 1.079 93 A CA -0.569 51.455 52.037 -0.022 0.000 0.731 93 A CB 1.950 20.856 19.000 -0.158 0.000 1.299 93 A HN 1.349 nan 8.150 nan 0.000 0.413 94 Y N -1.431 118.921 120.300 0.087 0.000 2.625 94 Y HA 0.894 4.478 4.550 -1.609 0.000 0.338 94 Y C 0.050 176.040 175.900 0.149 0.000 1.123 94 Y CA -0.690 57.499 58.100 0.148 0.000 1.046 94 Y CB 0.942 39.188 38.460 -0.357 0.000 1.299 94 Y HN 1.412 nan 8.280 nan 0.000 0.464 95 G N 0.060 108.976 108.800 0.194 0.000 2.548 95 G HA2 0.383 3.378 3.960 -1.608 0.000 0.301 95 G HA3 0.383 3.378 3.960 -1.608 0.000 0.301 95 G C -1.376 173.542 174.900 0.031 0.000 1.349 95 G CA -0.603 44.413 45.100 -0.141 0.000 0.792 95 G HN 0.533 nan 8.290 nan 0.000 0.481 96 D N -0.864 119.494 120.400 -0.069 0.000 2.479 96 D HA 0.098 3.773 4.640 -1.608 0.000 0.221 96 D C 1.047 177.380 176.300 0.055 0.000 1.104 96 D CA 0.827 54.888 54.000 0.102 0.000 0.849 96 D CB 0.841 41.673 40.800 0.053 0.000 1.072 96 D HN 0.475 nan 8.370 nan 0.000 0.502 97 D N -0.568 119.660 120.400 -0.286 0.000 2.379 97 D HA 0.156 3.831 4.640 -1.608 0.000 0.208 97 D C 1.626 177.458 176.300 -0.779 0.000 1.065 97 D CA 0.686 54.472 54.000 -0.357 0.000 0.848 97 D CB 0.183 40.807 40.800 -0.294 0.000 0.949 97 D HN 0.119 nan 8.370 nan 0.000 0.509 98 G N 0.166 108.097 108.800 -1.448 0.000 2.179 98 G HA2 -0.310 2.685 3.960 -1.608 0.000 0.260 98 G HA3 -0.310 2.685 3.960 -1.608 0.000 0.260 98 G C 0.972 175.356 174.900 -0.859 0.000 0.977 98 G CA 1.085 45.167 45.100 -1.696 0.000 0.641 98 G HN 0.978 nan 8.290 nan 0.000 0.533 99 V N -3.254 116.172 119.914 -0.813 0.000 3.480 99 V HA 0.522 3.677 4.120 -1.608 0.000 0.263 99 V C 0.839 176.616 176.094 -0.529 0.000 1.442 99 V CA 1.394 63.427 62.300 -0.444 0.000 1.053 99 V CB 0.394 32.065 31.823 -0.253 0.000 0.846 99 V HN 1.204 nan 8.190 nan 0.000 0.440 100 T N -1.652 112.423 114.554 -0.797 0.000 2.855 100 T HA 0.721 4.106 4.350 -1.608 0.000 0.281 100 T C -1.200 172.952 174.700 -0.914 0.000 1.007 100 T CA -0.346 61.406 62.100 -0.579 0.000 1.009 100 T CB 1.801 70.469 68.868 -0.334 0.000 0.983 100 T HN 0.471 nan 8.240 nan 0.000 0.455 101 W N 0.217 121.387 121.300 -0.218 0.000 2.975 101 W HA 0.628 4.324 4.660 -1.607 0.000 0.342 101 W C -0.577 175.745 176.519 -0.327 0.000 1.168 101 W CA -0.883 56.295 57.345 -0.278 0.000 1.141 101 W CB 2.017 31.312 29.460 -0.275 0.000 1.445 101 W HN 0.618 nan 8.180 nan 0.000 0.560 102 T N 1.631 116.025 114.554 -0.266 0.000 2.840 102 T HA 0.272 3.657 4.350 -1.608 0.000 0.287 102 T C -0.762 173.644 174.700 -0.490 0.000 0.991 102 T CA -0.832 60.993 62.100 -0.459 0.000 0.964 102 T CB 0.982 69.392 68.868 -0.762 0.000 0.954 102 T HN 0.240 nan 8.240 nan 0.000 0.438 103 E N 1.953 122.027 120.200 -0.209 0.000 2.289 103 E HA 0.124 3.509 4.350 -1.608 0.000 0.278 103 E C -0.721 175.887 176.600 0.014 0.000 1.032 103 E CA -0.508 55.851 56.400 -0.069 0.000 0.854 103 E CB 1.023 30.720 29.700 -0.005 0.000 1.046 103 E HN 0.588 nan 8.360 nan 0.000 0.409 104 Y N 3.514 123.849 120.300 0.059 0.000 2.650 104 Y HA -0.040 3.546 4.550 -1.607 0.000 0.331 104 Y C -0.319 175.668 175.900 0.145 0.000 1.165 104 Y CA 0.833 59.046 58.100 0.188 0.000 1.473 104 Y CB 0.271 38.897 38.460 0.277 0.000 1.224 104 Y HN 0.313 nan 8.280 nan 0.000 0.533 105 K N 5.018 125.203 120.400 -0.358 0.000 2.464 105 K HA 0.237 3.592 4.320 -1.608 0.000 0.253 105 K C -1.276 175.105 176.600 -0.365 0.000 0.933 105 K CA -1.134 55.015 56.287 -0.229 0.000 0.801 105 K CB 1.524 33.959 32.500 -0.109 0.000 1.271 105 K HN 0.586 nan 8.250 nan 0.000 0.430 106 D N 2.446 122.749 120.400 -0.162 0.000 2.382 106 D HA 0.097 3.772 4.640 -1.608 0.000 0.240 106 D C -2.291 173.963 176.300 -0.077 0.000 1.146 106 D CA -1.180 52.767 54.000 -0.088 0.000 0.897 106 D CB 0.439 41.242 40.800 0.005 0.000 1.197 106 D HN 0.110 nan 8.370 nan 0.000 0.432 107 P HA 0.105 nan 4.420 nan 0.000 0.264 107 P C 0.794 178.084 177.300 -0.017 0.000 1.193 107 P CA 0.556 63.640 63.100 -0.026 0.000 0.763 107 P CB 0.528 32.227 31.700 -0.001 0.000 0.810 108 G N 1.968 110.757 108.800 -0.018 0.000 2.184 108 G HA2 -0.210 2.785 3.960 -1.608 0.000 0.264 108 G HA3 -0.210 2.785 3.960 -1.608 0.000 0.264 108 G C 0.436 175.328 174.900 -0.014 0.000 0.975 108 G CA 0.047 45.140 45.100 -0.012 0.000 0.642 108 G HN 0.860 nan 8.290 nan 0.000 0.536 109 A N 0.306 123.112 122.820 -0.022 0.000 2.354 109 A HA 0.763 4.118 4.320 -1.608 0.000 0.269 109 A C 1.451 179.024 177.584 -0.019 0.000 1.109 109 A CA 1.047 53.072 52.037 -0.019 0.000 0.800 109 A CB 0.793 19.779 19.000 -0.023 0.000 1.045 109 A HN 1.543 nan 8.150 nan 0.000 0.489 110 S N 0.797 116.489 115.700 -0.013 0.000 2.517 110 S HA 0.148 3.653 4.470 -1.608 0.000 0.214 110 S C 0.243 174.839 174.600 -0.007 0.000 0.991 110 S CA 0.145 58.339 58.200 -0.010 0.000 0.906 110 S CB -0.081 63.115 63.200 -0.007 0.000 0.789 110 S HN 0.734 nan 8.310 nan 0.000 0.513 111 E N 1.563 121.759 120.200 -0.006 0.000 2.212 111 E HA 0.514 3.899 4.350 -1.608 0.000 0.268 111 E C -0.985 175.619 176.600 0.006 0.000 0.902 111 E CA -0.628 55.773 56.400 0.001 0.000 0.779 111 E CB 1.861 31.561 29.700 0.000 0.000 1.172 111 E HN 0.111 nan 8.360 nan 0.000 0.409 112 S N 1.878 117.592 115.700 0.024 0.000 2.562 112 S HA 0.029 3.534 4.470 -1.608 0.000 0.281 112 S C 0.125 174.755 174.600 0.050 0.000 1.333 112 S CA -0.197 58.037 58.200 0.056 0.000 1.052 112 S CB 0.498 63.748 63.200 0.083 0.000 0.884 112 S HN 0.353 nan 8.310 nan 0.000 0.506 113 K N 2.466 122.910 120.400 0.074 0.000 2.350 113 K HA 0.234 3.589 4.320 -1.608 0.000 0.279 113 K C -0.854 175.640 176.600 -0.178 0.000 1.027 113 K CA -0.032 56.204 56.287 -0.084 0.000 0.969 113 K CB 0.233 32.651 32.500 -0.135 0.000 0.954 113 K HN 0.519 nan 8.250 nan 0.000 0.474 114 I N 5.463 125.895 120.570 -0.230 0.000 2.339 114 I HA 0.215 3.420 4.170 -1.608 0.000 0.290 114 I C -0.685 175.241 176.117 -0.317 0.000 0.994 114 I CA -0.814 60.398 61.300 -0.147 0.000 1.191 114 I CB 0.756 38.728 38.000 -0.047 0.000 1.343 114 I HN 0.463 nan 8.210 nan 0.000 0.458 115 F N 7.468 127.293 119.950 -0.209 0.000 2.385 115 F HA 0.401 3.963 4.527 -1.607 0.000 0.336 115 F C -1.875 173.667 175.800 -0.429 0.000 1.100 115 F CA -2.470 55.315 58.000 -0.358 0.000 1.116 115 F CB 0.618 39.268 39.000 -0.583 0.000 1.166 115 F HN 0.255 nan 8.300 nan 0.000 0.511 116 P HA 0.188 nan 4.420 nan 0.000 0.276 116 P C -0.162 177.126 177.300 -0.019 0.000 1.235 116 P CA 0.038 63.116 63.100 -0.037 0.000 0.772 116 P CB 1.308 33.007 31.700 -0.002 0.000 0.871 117 G N 3.667 112.510 108.800 0.070 0.000 2.849 117 G HA2 0.243 3.238 3.960 -1.608 0.000 0.174 117 G HA3 0.243 3.238 3.960 -1.608 0.000 0.174 117 G C -0.152 174.836 174.900 0.146 0.000 1.370 117 G CA -0.752 44.487 45.100 0.231 0.000 1.040 117 G HN 0.466 nan 8.290 nan 0.000 0.582 118 N N -0.569 118.221 118.700 0.150 0.000 2.381 118 N HA 0.424 4.199 4.740 -1.608 0.000 0.254 118 N C 0.591 175.872 175.510 -0.381 0.000 1.264 118 N CA 0.035 53.037 53.050 -0.080 0.000 0.942 118 N CB 0.885 39.323 38.487 -0.082 0.000 1.190 118 N HN 0.431 nan 8.380 nan 0.000 0.495 119 M N -2.415 116.797 119.600 -0.647 0.000 2.314 119 M HA 0.451 3.966 4.480 -1.608 0.000 0.383 119 M C -1.441 174.313 176.300 -0.911 0.000 0.984 119 M CA -0.457 54.379 55.300 -0.774 0.000 0.982 119 M CB -0.267 32.169 32.600 -0.273 0.000 1.745 119 M HN 0.413 nan 8.290 nan 0.000 0.600 120 D N -0.656 119.179 120.400 -0.940 0.000 2.779 120 D HA 0.239 3.914 4.640 -1.608 0.000 0.331 120 D C -0.237 175.984 176.300 -0.132 0.000 1.331 120 D CA -0.165 53.609 54.000 -0.377 0.000 0.866 120 D CB -0.159 40.546 40.800 -0.157 0.000 1.409 120 D HN 0.158 nan 8.370 nan 0.000 0.486 121 N N -1.192 117.546 118.700 0.064 0.000 2.395 121 N HA 0.044 3.819 4.740 -1.608 0.000 0.175 121 N C 0.563 176.133 175.510 0.100 0.000 1.029 121 N CA 0.298 53.427 53.050 0.132 0.000 0.897 121 N CB -0.038 38.539 38.487 0.150 0.000 0.991 121 N HN 0.216 nan 8.380 nan 0.000 0.441 122 N N -0.461 118.280 118.700 0.068 0.000 2.257 122 N HA 0.119 3.894 4.740 -1.608 0.000 0.200 122 N C -0.605 174.975 175.510 0.117 0.000 1.163 122 N CA 0.049 53.154 53.050 0.091 0.000 0.891 122 N CB 0.664 39.192 38.487 0.067 0.000 1.067 122 N HN 0.051 nan 8.380 nan 0.000 0.497 123 S N 0.715 116.453 115.700 0.062 0.000 2.562 123 S HA 0.086 3.591 4.470 -1.608 0.000 0.281 123 S C 0.051 174.758 174.600 0.178 0.000 1.333 123 S CA -0.077 58.164 58.200 0.069 0.000 1.052 123 S CB 0.382 63.582 63.200 0.001 0.000 0.884 123 S HN 0.208 nan 8.310 nan 0.000 0.506 124 H N 1.854 120.923 119.070 -0.002 0.000 2.646 124 H HA 0.218 3.807 4.556 -1.611 0.000 0.325 124 H C 0.262 175.592 175.328 0.004 0.000 1.075 124 H CA -0.354 55.699 56.048 0.008 0.000 1.421 124 H CB 0.667 30.432 29.762 0.006 0.000 1.461 124 H HN 0.139 nan 8.280 nan 0.000 0.525 125 K N 3.976 124.444 120.400 0.113 0.000 2.483 125 K HA 0.164 3.519 4.320 -1.608 0.000 0.256 125 K C -0.905 175.730 176.600 0.058 0.000 0.961 125 K CA -0.637 55.696 56.287 0.077 0.000 0.873 125 K CB 1.166 33.714 32.500 0.080 0.000 1.107 125 K HN 0.620 nan 8.250 nan 0.000 0.432 126 K N 3.735 124.155 120.400 0.034 0.000 2.185 126 K HA 0.351 3.706 4.320 -1.608 0.000 0.269 126 K C -0.772 175.803 176.600 -0.043 0.000 0.987 126 K CA -0.520 55.759 56.287 -0.013 0.000 0.865 126 K CB 0.756 33.247 32.500 -0.016 0.000 1.090 126 K HN 0.435 nan 8.250 nan 0.000 0.450 127 N N 4.420 123.046 118.700 -0.124 0.000 2.284 127 N HA 0.379 4.154 4.740 -1.608 0.000 0.300 127 N C -1.078 174.202 175.510 -0.384 0.000 1.047 127 N CA -0.542 52.403 53.050 -0.175 0.000 0.821 127 N CB 1.419 39.808 38.487 -0.164 0.000 1.337 127 N HN 0.452 nan 8.380 nan 0.000 0.482 128 I N 2.499 122.912 120.570 -0.262 0.000 2.354 128 I HA 0.348 3.553 4.170 -1.608 0.000 0.292 128 I C -0.293 175.710 176.117 -0.191 0.000 0.989 128 I CA -0.615 60.511 61.300 -0.290 0.000 1.188 128 I CB 0.461 38.401 38.000 -0.100 0.000 1.342 128 I HN 0.281 nan 8.210 nan 0.000 0.457 129 F N 4.848 124.812 119.950 0.023 0.000 2.466 129 F HA 0.205 3.766 4.527 -1.609 0.000 0.363 129 F C 1.762 177.673 175.800 0.185 0.000 1.109 129 F CA -0.346 57.718 58.000 0.107 0.000 1.161 129 F CB -0.004 39.007 39.000 0.017 0.000 1.117 129 F HN 0.526 nan 8.300 nan 0.000 0.539 130 E N 0.983 121.427 120.200 0.407 0.000 2.209 130 E HA -0.133 3.252 4.350 -1.608 0.000 0.196 130 E C 0.197 176.963 176.600 0.277 0.000 0.993 130 E CA 1.206 57.772 56.400 0.276 0.000 0.819 130 E CB -0.054 29.787 29.700 0.236 0.000 0.745 130 E HN 0.461 nan 8.360 nan 0.000 0.477 131 T N 2.732 117.533 114.554 0.411 0.000 3.155 131 T HA 0.258 3.643 4.350 -1.608 0.000 0.384 131 T C -2.522 172.397 174.700 0.365 0.000 1.351 131 T CA -1.419 60.864 62.100 0.304 0.000 1.198 131 T CB 1.364 70.356 68.868 0.207 0.000 1.106 131 T HN -0.101 nan 8.240 nan 0.000 0.564 132 P HA 0.229 nan 4.420 nan 0.000 0.267 132 P C -0.657 176.649 177.300 0.010 0.000 1.201 132 P CA -0.278 62.855 63.100 0.056 0.000 0.775 132 P CB 0.290 31.987 31.700 -0.006 0.000 0.854 133 F N -1.219 118.646 119.950 -0.142 0.000 2.593 133 F HA 0.609 4.170 4.527 -1.610 0.000 0.320 133 F C -0.395 175.265 175.800 -0.232 0.000 1.060 133 F CA -1.470 56.344 58.000 -0.311 0.000 0.940 133 F CB 1.354 39.816 39.000 -0.896 0.000 1.268 133 F HN 0.173 nan 8.300 nan 0.000 0.475 134 Q N 1.807 121.652 119.800 0.075 0.000 2.290 134 Q HA 0.761 4.136 4.340 -1.608 0.000 0.259 134 Q C -1.359 174.760 176.000 0.197 0.000 0.941 134 Q CA -0.701 55.147 55.803 0.074 0.000 0.912 134 Q CB 1.562 30.336 28.738 0.061 0.000 1.244 134 Q HN 1.150 nan 8.270 nan 0.000 0.441 135 A N 3.507 126.446 122.820 0.199 0.000 2.586 135 A HA 0.341 3.696 4.320 -1.608 0.000 0.291 135 A C -0.728 176.960 177.584 0.173 0.000 1.062 135 A CA -0.637 51.558 52.037 0.264 0.000 0.666 135 A CB 1.264 20.538 19.000 0.458 0.000 1.281 135 A HN 0.896 nan 8.150 nan 0.000 0.421 136 R N -0.540 120.056 120.500 0.160 0.000 2.146 136 R HA 0.343 3.718 4.340 -1.608 0.000 0.206 136 R C -0.766 175.445 176.300 -0.148 0.000 1.049 136 R CA 0.733 56.816 56.100 -0.029 0.000 1.029 136 R CB 0.090 30.335 30.300 -0.091 0.000 0.949 136 R HN 0.553 nan 8.270 nan 0.000 0.471 137 F N 0.557 120.586 119.950 0.133 0.000 2.480 137 F HA 0.490 4.051 4.527 -1.610 0.000 0.329 137 F C -0.493 175.536 175.800 0.382 0.000 1.091 137 F CA -0.922 57.210 58.000 0.220 0.000 0.972 137 F CB 2.220 41.315 39.000 0.158 0.000 1.150 137 F HN -0.347 nan 8.300 nan 0.000 0.467 138 V N 3.098 123.327 119.914 0.525 0.000 2.686 138 V HA 0.606 3.761 4.120 -1.608 0.000 0.306 138 V C -0.811 175.417 176.094 0.223 0.000 1.065 138 V CA -1.034 61.509 62.300 0.404 0.000 0.894 138 V CB 2.233 34.255 31.823 0.332 0.000 1.004 138 V HN 0.783 nan 8.190 nan 0.000 0.424 139 R N 4.246 124.767 120.500 0.035 0.000 2.670 139 R HA 0.830 4.205 4.340 -1.608 0.000 0.289 139 R C -1.469 174.811 176.300 -0.034 0.000 0.965 139 R CA -0.793 55.228 56.100 -0.131 0.000 0.899 139 R CB 2.125 32.079 30.300 -0.576 0.000 1.173 139 R HN 0.557 nan 8.270 nan 0.000 0.456 140 I N 2.651 123.225 120.570 0.007 0.000 2.321 140 I HA 0.174 3.379 4.170 -1.608 0.000 0.291 140 I C -0.302 175.893 176.117 0.130 0.000 0.998 140 I CA -0.708 60.615 61.300 0.037 0.000 1.227 140 I CB 1.849 39.797 38.000 -0.087 0.000 1.368 140 I HN 0.540 nan 8.210 nan 0.000 0.466 141 Q N 7.799 127.726 119.800 0.212 0.000 2.462 141 Q HA 0.344 3.719 4.340 -1.608 0.000 0.247 141 Q C -2.467 173.740 176.000 0.345 0.000 1.044 141 Q CA -1.937 54.021 55.803 0.258 0.000 0.803 141 Q CB 1.128 29.980 28.738 0.191 0.000 1.190 141 Q HN 0.318 nan 8.270 nan 0.000 0.507 142 P HA -0.099 nan 4.420 nan 0.000 0.264 142 P C -0.057 177.523 177.300 0.467 0.000 1.193 142 P CA 0.277 63.639 63.100 0.437 0.000 0.763 142 P CB 1.033 32.956 31.700 0.371 0.000 0.810 143 V N 2.159 122.339 119.914 0.443 0.000 3.307 143 V HA 0.382 3.537 4.120 -1.608 0.000 0.244 143 V C 0.671 176.851 176.094 0.144 0.000 1.196 143 V CA 1.106 63.591 62.300 0.308 0.000 1.132 143 V CB 0.152 32.092 31.823 0.194 0.000 0.875 143 V HN 0.641 nan 8.190 nan 0.000 0.468 144 A N 0.009 122.921 122.820 0.153 0.000 2.572 144 A HA 0.762 4.117 4.320 -1.608 0.000 0.295 144 A C -1.883 175.746 177.584 0.075 0.000 1.072 144 A CA -0.501 51.387 52.037 -0.248 0.000 0.691 144 A CB 1.495 20.396 19.000 -0.166 0.000 1.291 144 A HN 0.463 nan 8.150 nan 0.000 0.404 145 W N -0.814 120.501 121.300 0.025 0.000 3.005 145 W HA 0.731 4.428 4.660 -1.605 0.000 0.343 145 W C -1.244 175.187 176.519 -0.147 0.000 1.243 145 W CA -0.659 56.659 57.345 -0.045 0.000 1.186 145 W CB 0.612 30.020 29.460 -0.087 0.000 1.453 145 W HN 0.895 nan 8.180 nan 0.000 0.575 146 H N 2.071 120.983 119.070 -0.263 0.000 2.646 146 H HA 0.365 3.955 4.556 -1.611 0.000 0.328 146 H C 0.740 175.920 175.328 -0.247 0.000 0.998 146 H CA 0.459 56.246 56.048 -0.435 0.000 1.225 146 H CB 0.666 29.769 29.762 -1.098 0.000 1.457 146 H HN 0.597 nan 8.280 nan 0.000 0.505 147 N N 2.459 120.880 118.700 -0.465 0.000 2.568 147 N HA -0.249 3.526 4.740 -1.608 0.000 0.218 147 N C -0.502 174.870 175.510 -0.231 0.000 0.244 147 N CA 1.845 54.691 53.050 -0.339 0.000 4.081 147 N CB -0.410 37.868 38.487 -0.349 0.000 0.872 147 N HN 0.603 nan 8.380 nan 0.000 0.235 148 R N 0.091 120.434 120.500 -0.261 0.000 2.739 148 R HA 0.483 3.858 4.340 -1.608 0.000 0.271 148 R C -0.577 175.479 176.300 -0.408 0.000 1.010 148 R CA -0.634 55.211 56.100 -0.426 0.000 0.897 148 R CB 1.183 31.151 30.300 -0.553 0.000 1.236 148 R HN 0.157 nan 8.270 nan 0.000 0.466 149 I N 2.233 122.427 120.570 -0.627 0.000 2.329 149 I HA 0.120 3.325 4.170 -1.608 0.000 0.295 149 I C -0.153 175.633 176.117 -0.551 0.000 1.109 149 I CA 0.656 61.641 61.300 -0.526 0.000 1.297 149 I CB 0.677 38.252 38.000 -0.709 0.000 1.433 149 I HN 0.263 nan 8.210 nan 0.000 0.509 150 T N 7.334 121.723 114.554 -0.274 0.000 2.881 150 T HA 0.685 4.070 4.350 -1.608 0.000 0.290 150 T C -0.395 174.341 174.700 0.059 0.000 1.000 150 T CA -0.534 61.445 62.100 -0.202 0.000 0.978 150 T CB 1.830 70.585 68.868 -0.188 0.000 0.997 150 T HN 0.252 nan 8.240 nan 0.000 0.443 151 L N 2.335 123.672 121.223 0.191 0.000 2.434 151 L HA 0.676 4.051 4.340 -1.608 0.000 0.260 151 L C -0.426 176.609 176.870 0.274 0.000 0.983 151 L CA -0.952 54.048 54.840 0.267 0.000 0.820 151 L CB 2.667 44.940 42.059 0.356 0.000 1.361 151 L HN 0.365 nan 8.230 nan 0.000 0.410 152 R N 1.297 121.908 120.500 0.185 0.000 2.574 152 R HA 0.825 4.200 4.340 -1.608 0.000 0.288 152 R C -1.599 174.744 176.300 0.072 0.000 1.004 152 R CA -0.603 55.586 56.100 0.148 0.000 0.895 152 R CB 2.714 33.087 30.300 0.122 0.000 1.191 152 R HN 0.314 nan 8.270 nan 0.000 0.444 153 V N 1.459 121.406 119.914 0.056 0.000 3.130 153 V HA 0.541 3.696 4.120 -1.608 0.000 0.310 153 V C -1.075 175.014 176.094 -0.008 0.000 1.158 153 V CA -0.850 61.453 62.300 0.004 0.000 1.029 153 V CB 2.516 34.344 31.823 0.008 0.000 1.057 153 V HN 0.698 nan 8.190 nan 0.000 0.436 154 E N 1.183 121.364 120.200 -0.031 0.000 2.335 154 E HA 0.640 4.025 4.350 -1.608 0.000 0.280 154 E C -2.033 174.554 176.600 -0.021 0.000 0.918 154 E CA -0.357 56.029 56.400 -0.024 0.000 0.765 154 E CB 1.760 31.434 29.700 -0.043 0.000 1.218 154 E HN 0.608 nan 8.360 nan 0.000 0.425 155 L N 4.068 125.290 121.223 -0.002 0.000 2.331 155 L HA 0.601 3.976 4.340 -1.608 0.000 0.275 155 L C -0.443 176.420 176.870 -0.012 0.000 1.022 155 L CA -1.019 53.827 54.840 0.009 0.000 0.812 155 L CB 1.106 43.193 42.059 0.047 0.000 1.257 155 L HN 0.466 nan 8.230 nan 0.000 0.435 156 L N 1.537 122.743 121.223 -0.027 0.000 2.334 156 L HA 0.925 4.300 4.340 -1.608 0.000 0.273 156 L C 0.408 177.249 176.870 -0.047 0.000 1.013 156 L CA -0.334 54.481 54.840 -0.041 0.000 0.816 156 L CB 1.798 43.819 42.059 -0.064 0.000 1.278 156 L HN 0.834 nan 8.230 nan 0.000 0.431 157 G N 0.384 109.157 108.800 -0.045 0.000 2.455 157 G HA2 0.377 3.372 3.960 -1.608 0.000 0.223 157 G HA3 0.377 3.372 3.960 -1.608 0.000 0.223 157 G C -1.368 173.507 174.900 -0.042 0.000 1.226 157 G CA 0.075 45.142 45.100 -0.056 0.000 0.948 157 G HN 1.028 nan 8.290 nan 0.000 0.478 158 c N 0.000 118.573 118.600 -0.045 0.000 2.653 158 c HA 0.000 3.605 4.570 -1.608 0.000 0.325 158 c CA 0.000 56.310 56.329 -0.032 0.000 1.963 158 c CB 0.000 42.494 42.510 -0.026 0.000 2.134 158 c HN 0.000 nan 8.230 nan 0.000 0.568