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 1u69_1_A DATA FIRST_RESID 3 DATA SEQUENCE SKNTICLWYD SAALEAATFY AETFPDSAVL AVHRAPGDYP SGKEGDVLTV DATA SEQUENCE EFRVXGIPCL GLNGGPAFRH SEAFSFQVAT DDQAETDRLW NAIVDNGGEE DATA SEQUENCE SACGWCRDKW GISWQITPRV LSEAIASPDR AAARRAFEAX XTXGRIDIAT DATA SEQUENCE IEKAFK 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 3 S HA 0.000 nan 4.470 nan 0.000 0.327 3 S C 0.000 174.590 174.600 -0.017 0.000 1.055 3 S CA 0.000 58.191 58.200 -0.014 0.000 1.107 3 S CB 0.000 63.188 63.200 -0.019 0.000 0.593 4 K N 1.586 121.977 120.400 -0.015 0.000 2.057 4 K HA 0.094 4.414 4.320 -0.000 0.000 0.206 4 K C 0.339 176.928 176.600 -0.019 0.000 1.050 4 K CA 1.637 57.915 56.287 -0.016 0.000 0.935 4 K CB -0.003 32.489 32.500 -0.013 0.000 0.715 4 K HN 0.456 nan 8.250 nan 0.000 0.439 5 N N -0.342 118.346 118.700 -0.020 0.000 2.410 5 N HA 0.252 4.992 4.740 -0.000 0.000 0.287 5 N C -1.886 173.606 175.510 -0.030 0.000 1.044 5 N CA -0.370 52.665 53.050 -0.024 0.000 0.881 5 N CB 1.837 40.312 38.487 -0.020 0.000 1.405 5 N HN -0.054 nan 8.380 nan 0.000 0.490 6 T N 3.228 117.759 114.554 -0.039 0.000 2.841 6 T HA 0.453 4.803 4.350 -0.000 0.000 0.283 6 T C -0.060 174.602 174.700 -0.064 0.000 1.000 6 T CA -0.421 61.647 62.100 -0.054 0.000 0.977 6 T CB 0.837 69.673 68.868 -0.054 0.000 0.979 6 T HN 0.281 nan 8.240 nan 0.000 0.446 7 I N 2.445 122.970 120.570 -0.075 0.000 2.436 7 I HA 0.178 4.348 4.170 -0.000 0.000 0.289 7 I C 0.490 176.546 176.117 -0.101 0.000 1.083 7 I CA -0.537 60.704 61.300 -0.098 0.000 1.372 7 I CB -0.018 37.956 38.000 -0.044 0.000 1.408 7 I HN 0.661 nan 8.210 nan 0.000 0.516 8 C N 8.314 127.554 119.300 -0.100 0.000 2.273 8 C HA 0.651 5.110 4.460 -0.000 0.000 0.328 8 C C -0.175 174.806 174.990 -0.015 0.000 1.275 8 C CA -0.681 58.321 59.018 -0.027 0.000 1.704 8 C CB -0.915 26.817 27.740 -0.013 0.000 2.326 8 C HN 0.649 nan 8.230 nan 0.000 0.517 9 L N 6.183 127.474 121.223 0.113 0.000 2.341 9 L HA 0.503 4.843 4.340 -0.000 0.000 0.278 9 L C -0.275 176.703 176.870 0.181 0.000 1.005 9 L CA -0.474 54.449 54.840 0.137 0.000 0.818 9 L CB 1.244 43.417 42.059 0.190 0.000 1.259 9 L HN 0.680 nan 8.230 nan 0.000 0.418 10 W N 3.718 125.001 121.300 -0.029 0.000 2.316 10 W HA 0.361 5.021 4.660 -0.000 0.000 0.311 10 W C -1.409 175.016 176.519 -0.158 0.000 1.217 10 W CA -0.285 57.047 57.345 -0.022 0.000 1.199 10 W CB 0.993 30.416 29.460 -0.062 0.000 1.202 10 W HN 0.365 nan 8.180 nan 0.000 0.528 11 Y N 2.716 123.174 120.300 0.265 0.000 2.570 11 Y HA 0.115 4.665 4.550 -0.000 0.000 0.345 11 Y C 0.014 176.052 175.900 0.231 0.000 1.014 11 Y CA -0.923 57.351 58.100 0.290 0.000 1.063 11 Y CB 1.339 39.864 38.460 0.108 0.000 1.272 11 Y HN 0.208 nan 8.280 nan 0.000 0.477 12 D N 1.299 121.965 120.400 0.443 0.000 2.500 12 D HA 0.157 4.797 4.640 -0.000 0.000 0.219 12 D C 0.263 176.705 176.300 0.236 0.000 1.137 12 D CA 0.522 54.708 54.000 0.310 0.000 0.946 12 D CB -0.086 40.887 40.800 0.288 0.000 1.022 12 D HN 0.670 nan 8.370 nan 0.000 0.518 13 S N 1.847 117.646 115.700 0.166 0.000 3.533 13 S HA -0.276 4.194 4.470 -0.000 0.000 0.347 13 S C 0.650 175.297 174.600 0.078 0.000 1.101 13 S CA 0.923 59.185 58.200 0.103 0.000 1.009 13 S CB -2.010 61.240 63.200 0.082 0.000 0.916 13 S HN 0.699 nan 8.310 nan 0.000 0.496 14 A N -1.200 121.659 122.820 0.066 0.000 2.635 14 A HA 0.856 5.176 4.320 -0.000 0.000 0.279 14 A C 1.829 179.104 177.584 -0.514 0.000 1.122 14 A CA 0.834 52.823 52.037 -0.081 0.000 0.965 14 A CB -0.375 18.715 19.000 0.151 0.000 1.221 14 A HN 1.620 nan 8.150 nan 0.000 0.566 15 A N 0.126 122.664 122.820 -0.469 0.000 1.908 15 A HA -0.082 4.238 4.320 -0.000 0.000 0.218 15 A C 1.952 179.149 177.584 -0.644 0.000 1.181 15 A CA 1.896 53.481 52.037 -0.753 0.000 0.627 15 A CB -0.450 18.402 19.000 -0.247 0.000 0.818 15 A HN 0.795 nan 8.150 nan 0.000 0.445 16 L N 0.011 121.005 121.223 -0.381 0.000 2.056 16 L HA -0.110 4.230 4.340 -0.000 0.000 0.207 16 L C 2.293 178.939 176.870 -0.372 0.000 1.078 16 L CA 2.590 57.246 54.840 -0.307 0.000 0.749 16 L CB -0.680 41.275 42.059 -0.174 0.000 0.901 16 L HN 0.617 nan 8.230 nan 0.000 0.433 17 E N -0.604 119.379 120.200 -0.362 0.000 2.051 17 E HA -0.248 4.101 4.350 -0.000 0.000 0.192 17 E C 2.054 178.327 176.600 -0.545 0.000 0.991 17 E CA 1.229 57.455 56.400 -0.291 0.000 0.799 17 E CB -0.130 29.512 29.700 -0.095 0.000 0.748 17 E HN 0.590 nan 8.360 nan 0.000 0.449 18 A N 1.365 123.494 122.820 -1.152 0.000 1.858 18 A HA -0.115 4.205 4.320 -0.000 0.000 0.216 18 A C 2.448 179.136 177.584 -1.493 0.000 1.190 18 A CA 2.021 52.925 52.037 -1.889 0.000 0.617 18 A CB -0.945 16.629 19.000 -2.376 0.000 0.827 18 A HN 0.426 nan 8.150 nan 0.000 0.443 19 A N -1.084 121.031 122.820 -1.175 0.000 1.908 19 A HA -0.116 4.204 4.320 -0.000 0.000 0.218 19 A C 2.312 179.578 177.584 -0.531 0.000 1.181 19 A CA 2.423 53.839 52.037 -1.035 0.000 0.627 19 A CB -1.341 17.165 19.000 -0.822 0.000 0.818 19 A HN 0.448 nan 8.150 nan 0.000 0.445 20 T N -0.881 113.439 114.554 -0.390 0.000 2.746 20 T HA -0.123 4.227 4.350 -0.000 0.000 0.267 20 T C 1.609 176.231 174.700 -0.130 0.000 1.039 20 T CA 1.536 63.519 62.100 -0.195 0.000 1.142 20 T CB -0.397 68.386 68.868 -0.141 0.000 0.866 20 T HN 0.498 nan 8.240 nan 0.000 0.444 21 F N 1.278 121.048 119.950 -0.300 0.000 2.095 21 F HA -0.163 4.364 4.527 -0.000 0.000 0.298 21 F C 1.915 177.669 175.800 -0.078 0.000 1.104 21 F CA 1.121 59.018 58.000 -0.171 0.000 1.232 21 F CB -0.511 38.442 39.000 -0.078 0.000 0.987 21 F HN 0.143 nan 8.300 nan 0.000 0.475 22 Y N 0.464 120.690 120.300 -0.125 0.000 2.224 22 Y HA -0.041 4.509 4.550 -0.000 0.000 0.289 22 Y C 2.655 178.513 175.900 -0.070 0.000 1.146 22 Y CA 0.566 58.630 58.100 -0.059 0.000 1.182 22 Y CB -1.749 36.805 38.460 0.156 0.000 0.983 22 Y HN 0.172 nan 8.280 nan 0.000 0.524 23 A N 0.563 123.412 122.820 0.048 0.000 1.969 23 A HA -0.176 4.144 4.320 -0.000 0.000 0.218 23 A C 2.059 179.613 177.584 -0.050 0.000 1.169 23 A CA 1.697 53.753 52.037 0.032 0.000 0.635 23 A CB -0.615 18.391 19.000 0.010 0.000 0.810 23 A HN 0.636 nan 8.150 nan 0.000 0.445 24 E N -1.710 118.404 120.200 -0.144 0.000 2.447 24 E HA 0.009 4.359 4.350 -0.000 0.000 0.195 24 E C 1.297 177.727 176.600 -0.282 0.000 1.028 24 E CA 1.046 57.344 56.400 -0.170 0.000 0.876 24 E CB -0.213 29.404 29.700 -0.137 0.000 0.885 24 E HN 0.373 nan 8.360 nan 0.000 0.500 25 T N 0.288 114.563 114.554 -0.466 0.000 2.988 25 T HA 0.143 4.493 4.350 -0.000 0.000 0.240 25 T C 0.058 174.390 174.700 -0.614 0.000 1.014 25 T CA 0.334 62.001 62.100 -0.722 0.000 1.155 25 T CB -0.059 68.004 68.868 -1.341 0.000 0.872 25 T HN 0.010 nan 8.240 nan 0.000 0.440 26 F N 2.495 122.308 119.950 -0.228 0.000 2.377 26 F HA 0.429 4.956 4.527 -0.000 0.000 0.328 26 F C -1.914 173.829 175.800 -0.096 0.000 1.094 26 F CA -2.729 55.175 58.000 -0.160 0.000 1.093 26 F CB 0.222 39.125 39.000 -0.161 0.000 1.214 26 F HN -0.063 nan 8.300 nan 0.000 0.518 27 P HA 0.006 nan 4.420 nan 0.000 0.272 27 P C -0.422 176.920 177.300 0.069 0.000 1.230 27 P CA -0.034 63.105 63.100 0.065 0.000 0.788 27 P CB 0.615 32.345 31.700 0.050 0.000 0.949 28 D N -0.611 119.814 120.400 0.042 0.000 2.686 28 D HA -0.137 4.502 4.640 -0.000 0.000 0.235 28 D C -0.989 175.342 176.300 0.052 0.000 1.160 28 D CA 1.066 55.088 54.000 0.037 0.000 0.645 28 D CB -1.368 39.447 40.800 0.025 0.000 1.039 28 D HN 0.289 nan 8.370 nan 0.000 0.423 29 S N -0.706 115.037 115.700 0.072 0.000 2.548 29 S HA 0.975 5.445 4.470 -0.000 0.000 0.286 29 S C -0.638 174.022 174.600 0.099 0.000 1.098 29 S CA -0.202 58.063 58.200 0.108 0.000 0.930 29 S CB 2.343 65.644 63.200 0.168 0.000 1.070 29 S HN 0.660 nan 8.310 nan 0.000 0.480 30 A N 1.294 124.193 122.820 0.132 0.000 2.594 30 A HA 0.686 5.006 4.320 -0.000 0.000 0.296 30 A C -1.329 176.344 177.584 0.147 0.000 1.061 30 A CA -0.615 51.483 52.037 0.101 0.000 0.689 30 A CB 0.835 19.875 19.000 0.066 0.000 1.280 30 A HN 0.606 nan 8.150 nan 0.000 0.406 31 V N 3.023 122.990 119.914 0.088 0.000 2.488 31 V HA 0.234 4.354 4.120 -0.000 0.000 0.277 31 V C 0.903 177.034 176.094 0.061 0.000 1.046 31 V CA 0.145 62.496 62.300 0.085 0.000 0.986 31 V CB 0.813 32.635 31.823 -0.002 0.000 0.989 31 V HN 0.818 nan 8.190 nan 0.000 0.475 32 L N 3.568 124.836 121.223 0.074 0.000 2.467 32 L HA 0.608 4.948 4.340 -0.000 0.000 0.213 32 L C 0.789 177.652 176.870 -0.013 0.000 1.053 32 L CA 0.712 55.574 54.840 0.036 0.000 0.847 32 L CB 0.246 42.337 42.059 0.053 0.000 1.075 32 L HN 0.742 nan 8.230 nan 0.000 0.479 33 A N -0.342 122.445 122.820 -0.054 0.000 2.594 33 A HA 0.641 4.961 4.320 -0.000 0.000 0.296 33 A C -1.533 175.865 177.584 -0.309 0.000 1.061 33 A CA -0.365 51.557 52.037 -0.191 0.000 0.689 33 A CB 1.581 20.443 19.000 -0.230 0.000 1.280 33 A HN -0.204 nan 8.150 nan 0.000 0.406 34 V N 3.322 123.010 119.914 -0.376 0.000 2.487 34 V HA 0.531 4.651 4.120 -0.000 0.000 0.298 34 V C -0.973 174.885 176.094 -0.393 0.000 1.028 34 V CA -0.590 61.526 62.300 -0.305 0.000 0.860 34 V CB 1.666 33.402 31.823 -0.146 0.000 0.991 34 V HN 0.875 nan 8.190 nan 0.000 0.427 35 H N 4.227 123.290 119.070 -0.012 0.000 2.539 35 H HA 0.548 5.104 4.556 -0.000 0.000 0.332 35 H C -0.173 175.138 175.328 -0.028 0.000 1.031 35 H CA -0.530 55.505 56.048 -0.022 0.000 1.206 35 H CB 1.702 31.446 29.762 -0.030 0.000 1.446 35 H HN 0.524 nan 8.280 nan 0.000 0.496 36 R N 0.994 121.547 120.500 0.089 0.000 2.500 36 R HA 0.549 4.889 4.340 -0.000 0.000 0.277 36 R C 0.013 176.328 176.300 0.025 0.000 1.026 36 R CA -0.834 55.294 56.100 0.046 0.000 1.058 36 R CB 1.222 31.543 30.300 0.035 0.000 1.078 36 R HN 0.641 nan 8.270 nan 0.000 0.509 37 A N 3.561 126.393 122.820 0.020 0.000 2.492 37 A HA 0.183 4.503 4.320 -0.000 0.000 0.254 37 A C -1.649 175.942 177.584 0.012 0.000 1.091 37 A CA -1.132 50.893 52.037 -0.020 0.000 0.768 37 A CB 0.066 19.104 19.000 0.063 0.000 1.028 37 A HN 0.566 nan 8.150 nan 0.000 0.498 38 P HA 0.113 nan 4.420 nan 0.000 0.236 38 P C 0.662 177.975 177.300 0.022 0.000 1.177 38 P CA 1.357 64.458 63.100 0.003 0.000 0.773 38 P CB 0.377 32.068 31.700 -0.015 0.000 0.878 39 G N -0.984 107.840 108.800 0.041 0.000 2.682 39 G HA2 0.316 4.276 3.960 -0.000 0.000 0.290 39 G HA3 0.316 4.276 3.960 -0.000 0.000 0.290 39 G C -1.661 173.327 174.900 0.147 0.000 1.425 39 G CA -0.462 44.681 45.100 0.071 0.000 0.807 39 G HN -0.257 nan 8.290 nan 0.000 0.482 40 D N -0.042 120.435 120.400 0.128 0.000 2.423 40 D HA 0.449 5.089 4.640 -0.000 0.000 0.238 40 D C -0.223 176.216 176.300 0.233 0.000 1.142 40 D CA 1.006 55.093 54.000 0.145 0.000 0.884 40 D CB 0.818 41.656 40.800 0.063 0.000 1.199 40 D HN 0.483 nan 8.370 nan 0.000 0.438 41 Y N -1.837 118.470 120.300 0.012 0.000 2.705 41 Y HA 0.418 4.968 4.550 0.000 0.000 0.332 41 Y C -2.246 173.667 175.900 0.023 0.000 1.221 41 Y CA -1.688 56.421 58.100 0.016 0.000 1.059 41 Y CB 0.397 38.864 38.460 0.011 0.000 1.298 41 Y HN 0.069 nan 8.280 nan 0.000 0.459 42 P HA -0.156 nan 4.420 nan 0.000 0.217 42 P C 0.619 177.774 177.300 -0.242 0.000 1.151 42 P CA 2.594 65.655 63.100 -0.065 0.000 0.849 42 P CB 0.023 31.769 31.700 0.077 0.000 0.787 43 S N -2.463 112.911 115.700 -0.545 0.000 2.741 43 S HA 0.592 5.062 4.470 -0.000 0.000 0.247 43 S C 0.393 174.558 174.600 -0.724 0.000 1.050 43 S CA -0.104 57.826 58.200 -0.451 0.000 1.025 43 S CB 0.164 63.295 63.200 -0.116 0.000 0.897 43 S HN 0.259 nan 8.310 nan 0.000 0.508 44 G N 0.690 108.821 108.800 -1.114 0.000 2.547 44 G HA2 0.437 4.397 3.960 -0.000 0.000 0.291 44 G HA3 0.437 4.397 3.960 -0.000 0.000 0.291 44 G C -1.764 172.958 174.900 -0.296 0.000 1.471 44 G CA -0.969 43.779 45.100 -0.586 0.000 0.798 44 G HN 0.199 nan 8.290 nan 0.000 0.504 45 K N 0.256 120.628 120.400 -0.047 0.000 2.087 45 K HA 0.339 4.659 4.320 -0.000 0.000 0.255 45 K C 0.213 176.884 176.600 0.117 0.000 0.988 45 K CA -0.672 55.632 56.287 0.030 0.000 0.915 45 K CB 1.945 34.453 32.500 0.013 0.000 1.043 45 K HN 0.663 nan 8.250 nan 0.000 0.457 46 E N 0.262 120.524 120.200 0.102 0.000 2.529 46 E HA -0.105 4.245 4.350 -0.000 0.000 0.259 46 E C 0.553 177.195 176.600 0.069 0.000 0.966 46 E CA 1.101 57.556 56.400 0.091 0.000 0.937 46 E CB -0.006 29.731 29.700 0.060 0.000 0.923 46 E HN 0.762 nan 8.360 nan 0.000 0.468 47 G N 3.893 112.733 108.800 0.066 0.000 2.217 47 G HA2 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G HA3 -0.224 3.736 3.960 -0.000 0.000 0.246 47 G C -0.069 174.862 174.900 0.051 0.000 0.990 47 G CA 0.136 45.264 45.100 0.047 0.000 0.627 47 G HN 0.651 nan 8.290 nan 0.000 0.522 48 D N 0.261 120.708 120.400 0.078 0.000 2.360 48 D HA 0.421 5.061 4.640 -0.000 0.000 0.242 48 D C 1.004 177.351 176.300 0.078 0.000 1.184 48 D CA -0.195 53.853 54.000 0.080 0.000 0.930 48 D CB 1.253 42.119 40.800 0.109 0.000 1.161 48 D HN 0.162 nan 8.370 nan 0.000 0.447 49 V N 2.521 122.467 119.914 0.054 0.000 2.485 49 V HA -0.057 4.063 4.120 -0.000 0.000 0.287 49 V C 1.194 177.322 176.094 0.057 0.000 1.022 49 V CA 0.136 62.456 62.300 0.033 0.000 1.067 49 V CB 0.879 32.700 31.823 -0.003 0.000 0.967 49 V HN 0.400 nan 8.190 nan 0.000 0.479 50 L N 5.411 126.650 121.223 0.028 0.000 2.262 50 L HA 0.309 4.649 4.340 -0.000 0.000 0.197 50 L C 1.175 178.030 176.870 -0.025 0.000 1.073 50 L CA 1.658 56.476 54.840 -0.037 0.000 0.800 50 L CB 0.331 42.300 42.059 -0.151 0.000 0.987 50 L HN 0.851 nan 8.230 nan 0.000 0.470 51 T N -2.512 112.062 114.554 0.033 0.000 2.901 51 T HA 0.701 5.051 4.350 -0.000 0.000 0.293 51 T C -0.931 173.825 174.700 0.092 0.000 1.084 51 T CA -0.672 61.473 62.100 0.075 0.000 1.008 51 T CB 1.780 70.709 68.868 0.102 0.000 1.170 51 T HN -0.116 nan 8.240 nan 0.000 0.509 52 V N 1.542 121.523 119.914 0.110 0.000 2.525 52 V HA 0.413 4.533 4.120 -0.000 0.000 0.299 52 V C -0.322 175.901 176.094 0.216 0.000 1.034 52 V CA -0.883 61.473 62.300 0.093 0.000 0.863 52 V CB 1.566 33.413 31.823 0.039 0.000 0.999 52 V HN 0.990 nan 8.190 nan 0.000 0.423 53 E N 4.907 125.193 120.200 0.143 0.000 2.289 53 E HA 0.612 4.962 4.350 -0.000 0.000 0.278 53 E C -0.938 175.803 176.600 0.235 0.000 1.032 53 E CA -0.111 56.374 56.400 0.142 0.000 0.854 53 E CB 1.278 31.038 29.700 0.100 0.000 1.046 53 E HN 0.608 nan 8.360 nan 0.000 0.409 54 F N -0.158 119.825 119.950 0.056 0.000 2.685 54 F HA 0.622 5.149 4.527 0.000 0.000 0.315 54 F C -1.127 174.714 175.800 0.069 0.000 1.126 54 F CA -1.394 56.642 58.000 0.060 0.000 0.950 54 F CB 1.509 40.559 39.000 0.084 0.000 1.360 54 F HN 0.180 nan 8.300 nan 0.000 0.469 55 R N 2.082 122.706 120.500 0.207 0.000 2.561 55 R HA 0.792 5.132 4.340 -0.000 0.000 0.297 55 R C -1.545 174.849 176.300 0.157 0.000 0.969 55 R CA -0.793 55.347 56.100 0.066 0.000 0.879 55 R CB 2.226 32.552 30.300 0.043 0.000 1.178 55 R HN 0.907 nan 8.270 nan 0.000 0.445 59 I N 3.160 123.715 120.570 -0.025 0.000 2.330 59 I HA 0.361 4.531 4.170 -0.000 0.000 0.289 59 I C -2.336 173.749 176.117 -0.053 0.000 1.001 59 I CA -3.203 58.089 61.300 -0.013 0.000 1.193 59 I CB 1.118 39.142 38.000 0.039 0.000 1.345 59 I HN -0.086 nan 8.210 nan 0.000 0.461 60 P HA 0.267 nan 4.420 nan 0.000 0.282 60 P C -0.801 176.392 177.300 -0.179 0.000 1.262 60 P CA -0.094 62.943 63.100 -0.104 0.000 0.773 60 P CB 1.019 32.683 31.700 -0.061 0.000 0.879 61 C N 3.556 122.630 119.300 -0.377 0.000 2.889 61 C HA 0.692 5.152 4.460 -0.000 0.000 0.307 61 C C -0.355 174.340 174.990 -0.492 0.000 1.251 61 C CA -0.467 58.215 59.018 -0.559 0.000 1.593 61 C CB 1.666 28.706 27.740 -1.166 0.000 2.104 61 C HN 0.518 nan 8.230 nan 0.000 0.476 62 L N 1.601 122.685 121.223 -0.230 0.000 2.409 62 L HA 0.741 5.081 4.340 -0.000 0.000 0.272 62 L C 0.063 177.076 176.870 0.238 0.000 0.980 62 L CA 0.246 55.097 54.840 0.018 0.000 0.826 62 L CB 1.424 43.496 42.059 0.021 0.000 1.268 62 L HN 0.889 nan 8.230 nan 0.000 0.407 63 G N 4.421 113.484 108.800 0.438 0.000 2.322 63 G HA2 0.512 4.472 3.960 -0.000 0.000 0.309 63 G HA3 0.512 4.472 3.960 -0.000 0.000 0.309 63 G C -1.534 173.524 174.900 0.265 0.000 1.121 63 G CA -0.369 45.039 45.100 0.513 0.000 0.886 63 G HN 0.556 nan 8.290 nan 0.000 0.447 64 L N 2.410 123.771 121.223 0.229 0.000 2.305 64 L HA 0.466 4.806 4.340 -0.000 0.000 0.284 64 L C -0.565 176.240 176.870 -0.108 0.000 1.013 64 L CA -1.110 53.713 54.840 -0.027 0.000 0.819 64 L CB 1.399 43.345 42.059 -0.188 0.000 1.227 64 L HN 0.321 nan 8.230 nan 0.000 0.417 65 N N 4.288 122.945 118.700 -0.072 0.000 2.508 65 N HA 0.265 5.005 4.740 -0.000 0.000 0.253 65 N C 0.781 176.226 175.510 -0.109 0.000 1.145 65 N CA 0.402 53.433 53.050 -0.030 0.000 0.973 65 N CB 1.196 39.728 38.487 0.074 0.000 1.305 65 N HN 0.892 nan 8.380 nan 0.000 0.506 66 G N -0.115 108.413 108.800 -0.453 0.000 3.159 66 G HA2 0.416 4.375 3.960 -0.000 0.000 0.232 66 G HA3 0.416 4.375 3.960 -0.000 0.000 0.232 66 G C 0.759 175.792 174.900 0.221 0.000 1.116 66 G CA 0.219 45.038 45.100 -0.468 0.000 0.767 66 G HN 0.755 nan 8.290 nan 0.000 0.547 67 G N 0.651 109.594 108.800 0.238 0.000 2.725 67 G HA2 -0.133 3.827 3.960 -0.000 0.000 0.220 67 G HA3 -0.133 3.827 3.960 -0.000 0.000 0.220 67 G C -1.812 173.335 174.900 0.411 0.000 1.357 67 G CA -0.173 45.094 45.100 0.277 0.000 0.866 67 G HN 0.088 nan 8.290 nan 0.000 0.548 68 P HA 0.248 nan 4.420 nan 0.000 0.253 68 P C 1.380 178.668 177.300 -0.019 0.000 1.281 68 P CA 1.262 64.441 63.100 0.131 0.000 0.792 68 P CB 0.044 31.784 31.700 0.066 0.000 1.193 69 A N -0.561 122.210 122.820 -0.081 0.000 1.969 69 A HA 0.026 4.346 4.320 -0.000 0.000 0.218 69 A C 0.657 177.658 177.584 -0.971 0.000 1.169 69 A CA 1.068 52.778 52.037 -0.546 0.000 0.635 69 A CB -0.678 17.916 19.000 -0.677 0.000 0.810 69 A HN 0.153 nan 8.150 nan 0.000 0.445 70 F N -1.405 118.213 119.950 -0.553 0.000 2.561 70 F HA 0.641 5.168 4.527 -0.000 0.000 0.321 70 F C 0.416 175.941 175.800 -0.458 0.000 1.065 70 F CA -0.848 56.771 58.000 -0.635 0.000 0.934 70 F CB 1.681 40.046 39.000 -1.058 0.000 1.215 70 F HN -0.108 nan 8.300 nan 0.000 0.471 71 R N 0.725 121.144 120.500 -0.136 0.000 2.740 71 R HA 0.408 4.748 4.340 -0.000 0.000 0.282 71 R C -0.846 175.362 176.300 -0.154 0.000 0.969 71 R CA -1.103 54.932 56.100 -0.108 0.000 0.918 71 R CB 1.727 32.017 30.300 -0.016 0.000 1.175 71 R HN 0.598 nan 8.270 nan 0.000 0.464 72 H N 0.463 119.575 119.070 0.071 0.000 2.607 72 H HA 0.237 4.793 4.556 -0.000 0.000 0.367 72 H C 0.397 175.779 175.328 0.090 0.000 1.181 72 H CA 0.316 56.414 56.048 0.083 0.000 1.402 72 H CB 1.625 31.467 29.762 0.133 0.000 1.474 72 H HN 0.704 nan 8.280 nan 0.000 0.596 73 S N 0.299 116.142 115.700 0.240 0.000 2.688 73 S HA 0.161 4.631 4.470 -0.000 0.000 0.275 73 S C 0.365 175.088 174.600 0.205 0.000 1.175 73 S CA -0.887 57.421 58.200 0.180 0.000 0.818 73 S CB 1.406 64.669 63.200 0.105 0.000 1.157 73 S HN 0.472 nan 8.310 nan 0.000 0.482 74 E N 0.653 120.957 120.200 0.174 0.000 2.472 74 E HA 0.182 4.532 4.350 -0.000 0.000 0.200 74 E C 1.910 178.642 176.600 0.220 0.000 1.046 74 E CA 0.891 57.438 56.400 0.245 0.000 0.871 74 E CB -0.515 29.236 29.700 0.086 0.000 0.806 74 E HN 0.678 nan 8.360 nan 0.000 0.533 75 A N 0.516 123.428 122.820 0.153 0.000 1.986 75 A HA -0.150 4.170 4.320 -0.000 0.000 0.220 75 A C 0.786 178.472 177.584 0.169 0.000 1.171 75 A CA 0.901 53.017 52.037 0.132 0.000 0.640 75 A CB -0.304 18.752 19.000 0.093 0.000 0.811 75 A HN 0.331 nan 8.150 nan 0.000 0.451 76 F N 0.175 120.138 119.950 0.022 0.000 2.520 76 F HA 0.576 5.103 4.527 -0.000 0.000 0.322 76 F C -0.139 175.581 175.800 -0.134 0.000 1.103 76 F CA -0.339 57.609 58.000 -0.085 0.000 0.926 76 F CB 1.897 40.811 39.000 -0.143 0.000 1.154 76 F HN 0.088 nan 8.300 nan 0.000 0.453 77 S N 3.734 118.597 115.700 -1.395 0.000 2.570 77 S HA 0.638 5.108 4.470 -0.000 0.000 0.270 77 S C -1.521 172.122 174.600 -1.595 0.000 1.149 77 S CA -0.809 56.551 58.200 -1.400 0.000 0.837 77 S CB 1.180 63.877 63.200 -0.838 0.000 1.124 77 S HN 0.457 nan 8.310 nan 0.000 0.465 78 F N 1.644 120.881 119.950 -1.189 0.000 2.411 78 F HA 0.499 5.026 4.527 -0.000 0.000 0.350 78 F C 0.804 176.291 175.800 -0.522 0.000 1.114 78 F CA -0.169 57.343 58.000 -0.814 0.000 1.135 78 F CB 1.421 39.805 39.000 -1.027 0.000 1.120 78 F HN 0.701 nan 8.300 nan 0.000 0.495 79 Q N 3.446 123.137 119.800 -0.181 0.000 2.347 79 Q HA 0.529 4.869 4.340 -0.000 0.000 0.262 79 Q C -1.614 174.366 176.000 -0.034 0.000 0.980 79 Q CA -0.539 55.177 55.803 -0.145 0.000 0.867 79 Q CB 1.331 29.960 28.738 -0.181 0.000 1.242 79 Q HN 0.532 nan 8.270 nan 0.000 0.453 80 V N 3.199 123.128 119.914 0.025 0.000 2.370 80 V HA 0.539 4.659 4.120 -0.000 0.000 0.279 80 V C -0.037 176.080 176.094 0.038 0.000 1.029 80 V CA -0.711 61.616 62.300 0.046 0.000 0.870 80 V CB 1.164 33.053 31.823 0.111 0.000 0.984 80 V HN 0.871 nan 8.190 nan 0.000 0.451 81 A N 4.292 127.124 122.820 0.020 0.000 2.362 81 A HA 0.686 5.006 4.320 -0.000 0.000 0.276 81 A C 0.534 178.133 177.584 0.025 0.000 1.153 81 A CA -0.191 51.855 52.037 0.015 0.000 0.813 81 A CB 0.238 19.239 19.000 0.003 0.000 1.081 81 A HN 0.933 nan 8.150 nan 0.000 0.507 82 T N -0.712 113.857 114.554 0.025 0.000 2.885 82 T HA 0.529 4.879 4.350 -0.000 0.000 0.285 82 T C -0.257 174.449 174.700 0.009 0.000 1.019 82 T CA -0.579 61.537 62.100 0.026 0.000 1.010 82 T CB 1.761 70.652 68.868 0.039 0.000 1.022 82 T HN 0.371 nan 8.240 nan 0.000 0.466 83 D N 0.811 121.215 120.400 0.007 0.000 2.367 83 D HA 0.179 4.819 4.640 -0.000 0.000 0.207 83 D C 0.105 176.402 176.300 -0.005 0.000 1.034 83 D CA 0.567 54.566 54.000 -0.002 0.000 0.861 83 D CB 0.385 41.184 40.800 -0.001 0.000 0.943 83 D HN 0.863 nan 8.370 nan 0.000 0.515 84 D N -2.183 118.215 120.400 -0.002 0.000 2.677 84 D HA 0.076 4.716 4.640 -0.000 0.000 0.298 84 D C 0.694 176.990 176.300 -0.007 0.000 1.250 84 D CA -0.561 53.435 54.000 -0.007 0.000 0.888 84 D CB 0.740 41.537 40.800 -0.005 0.000 1.397 84 D HN -0.368 nan 8.370 nan 0.000 0.461 85 Q N -0.030 119.762 119.800 -0.012 0.000 2.123 85 Q HA 0.127 4.467 4.340 -0.000 0.000 0.199 85 Q C 1.894 177.888 176.000 -0.009 0.000 0.966 85 Q CA 2.359 58.151 55.803 -0.018 0.000 0.845 85 Q CB -0.603 28.120 28.738 -0.024 0.000 0.907 85 Q HN 0.583 nan 8.270 nan 0.000 0.439 86 A N 0.468 123.285 122.820 -0.004 0.000 1.883 86 A HA -0.254 4.066 4.320 -0.000 0.000 0.217 86 A C 2.040 179.628 177.584 0.007 0.000 1.186 86 A CA 1.823 53.860 52.037 -0.000 0.000 0.624 86 A CB -0.772 18.227 19.000 -0.002 0.000 0.822 86 A HN 0.594 nan 8.150 nan 0.000 0.444 87 E N -0.900 119.307 120.200 0.011 0.000 2.106 87 E HA -0.135 4.215 4.350 -0.000 0.000 0.192 87 E C 1.955 178.579 176.600 0.041 0.000 0.984 87 E CA 1.485 57.898 56.400 0.021 0.000 0.806 87 E CB -0.181 29.533 29.700 0.023 0.000 0.750 87 E HN 0.548 nan 8.360 nan 0.000 0.458 88 T N 1.390 115.966 114.554 0.037 0.000 2.635 88 T HA -0.177 4.173 4.350 -0.000 0.000 0.267 88 T C 1.222 175.972 174.700 0.084 0.000 1.040 88 T CA 1.655 63.787 62.100 0.054 0.000 1.156 88 T CB -0.423 68.447 68.868 0.003 0.000 0.863 88 T HN 0.238 nan 8.240 nan 0.000 0.430 89 D N 0.406 120.833 120.400 0.045 0.000 2.117 89 D HA -0.050 4.590 4.640 -0.000 0.000 0.197 89 D C 2.218 178.586 176.300 0.114 0.000 0.987 89 D CA 0.821 54.864 54.000 0.071 0.000 0.829 89 D CB -0.334 40.482 40.800 0.027 0.000 0.961 89 D HN 0.294 nan 8.370 nan 0.000 0.460 90 R N 0.343 120.879 120.500 0.059 0.000 2.081 90 R HA -0.050 4.290 4.340 -0.000 0.000 0.235 90 R C 2.331 178.633 176.300 0.003 0.000 1.131 90 R CA 0.815 56.928 56.100 0.020 0.000 0.960 90 R CB -0.206 30.085 30.300 -0.015 0.000 0.856 90 R HN 0.182 nan 8.270 nan 0.000 0.436 91 L N -0.530 120.709 121.223 0.028 0.000 2.072 91 L HA -0.167 4.173 4.340 -0.000 0.000 0.205 91 L C 2.518 179.420 176.870 0.054 0.000 1.079 91 L CA 0.905 55.730 54.840 -0.024 0.000 0.752 91 L CB -0.755 41.349 42.059 0.075 0.000 0.906 91 L HN 0.465 nan 8.230 nan 0.000 0.436 92 W N 1.970 123.262 121.300 -0.012 0.000 2.333 92 W HA -0.244 4.416 4.660 -0.000 0.000 0.316 92 W C 2.131 178.654 176.519 0.006 0.000 1.215 92 W CA 1.793 59.150 57.345 0.020 0.000 1.278 92 W CB -0.370 29.110 29.460 0.033 0.000 1.154 92 W HN 0.261 nan 8.180 nan 0.000 0.486 93 N N 0.856 119.691 118.700 0.225 0.000 2.166 93 N HA -0.139 4.601 4.740 -0.000 0.000 0.186 93 N C 1.928 177.428 175.510 -0.016 0.000 1.019 93 N CA 2.144 55.257 53.050 0.104 0.000 0.856 93 N CB -1.026 37.543 38.487 0.137 0.000 0.993 93 N HN 0.205 nan 8.380 nan 0.000 0.426 94 A N 1.153 123.948 122.820 -0.042 0.000 1.883 94 A HA -0.090 4.230 4.320 -0.000 0.000 0.217 94 A C 2.326 179.937 177.584 0.045 0.000 1.186 94 A CA 1.062 53.072 52.037 -0.045 0.000 0.624 94 A CB -0.678 18.192 19.000 -0.217 0.000 0.822 94 A HN 0.214 nan 8.150 nan 0.000 0.444 95 I N -0.749 119.780 120.570 -0.069 0.000 2.202 95 I HA -0.177 3.993 4.170 -0.000 0.000 0.242 95 I C 2.332 178.372 176.117 -0.128 0.000 1.091 95 I CA 1.030 62.301 61.300 -0.048 0.000 1.368 95 I CB -0.279 37.621 38.000 -0.166 0.000 1.058 95 I HN 0.146 nan 8.210 nan 0.000 0.410 96 V N 0.605 120.370 119.914 -0.247 0.000 2.379 96 V HA -0.243 3.877 4.120 -0.000 0.000 0.245 96 V C 1.982 177.983 176.094 -0.155 0.000 1.044 96 V CA 1.849 63.989 62.300 -0.268 0.000 1.036 96 V CB -0.617 30.946 31.823 -0.432 0.000 0.664 96 V HN 0.378 nan 8.190 nan 0.000 0.453 97 D N 0.125 120.462 120.400 -0.106 0.000 2.144 97 D HA -0.104 4.536 4.640 -0.000 0.000 0.200 97 D C 1.420 177.657 176.300 -0.106 0.000 0.978 97 D CA 0.924 54.881 54.000 -0.072 0.000 0.833 97 D CB -0.460 40.323 40.800 -0.028 0.000 0.961 97 D HN 0.429 nan 8.370 nan 0.000 0.470 98 N N 0.134 118.749 118.700 -0.141 0.000 3.178 98 N HA 0.197 4.937 4.740 -0.000 0.000 0.300 98 N C 0.631 175.912 175.510 -0.382 0.000 1.242 98 N CA 0.517 53.404 53.050 -0.272 0.000 1.192 98 N CB -0.484 37.732 38.487 -0.452 0.000 1.463 98 N HN 0.122 nan 8.380 nan 0.000 0.539 99 G N 0.131 108.769 108.800 -0.269 0.000 2.168 99 G HA2 -0.218 3.742 3.960 -0.000 0.000 0.257 99 G HA3 -0.218 3.742 3.960 -0.000 0.000 0.257 99 G C 0.505 175.252 174.900 -0.255 0.000 0.997 99 G CA 0.177 45.113 45.100 -0.273 0.000 0.708 99 G HN 0.783 nan 8.290 nan 0.000 0.520 100 G N -1.340 107.334 108.800 -0.210 0.000 2.568 100 G HA2 0.675 4.635 3.960 -0.000 0.000 0.293 100 G HA3 0.675 4.635 3.960 -0.000 0.000 0.293 100 G C -0.491 174.344 174.900 -0.108 0.000 1.347 100 G CA -0.383 44.627 45.100 -0.150 0.000 1.039 100 G HN 0.281 nan 8.290 nan 0.000 0.523 101 E N -0.098 120.051 120.200 -0.086 0.000 2.314 101 E HA 0.245 4.595 4.350 -0.000 0.000 0.272 101 E C -0.833 175.697 176.600 -0.118 0.000 0.884 101 E CA -0.491 55.870 56.400 -0.064 0.000 0.753 101 E CB 2.570 32.267 29.700 -0.006 0.000 1.213 101 E HN 0.559 nan 8.360 nan 0.000 0.432 102 E N 0.798 120.954 120.200 -0.074 0.000 2.366 102 E HA 0.327 4.677 4.350 -0.000 0.000 0.266 102 E C -0.187 176.484 176.600 0.118 0.000 1.051 102 E CA 0.052 56.442 56.400 -0.016 0.000 0.884 102 E CB 1.456 31.298 29.700 0.236 0.000 1.006 102 E HN 0.270 nan 8.360 nan 0.000 0.417 103 S N 0.092 115.945 115.700 0.255 0.000 3.132 103 S HA 0.724 5.194 4.470 -0.000 0.000 0.322 103 S C -1.482 173.339 174.600 0.368 0.000 1.124 103 S CA -0.307 58.054 58.200 0.269 0.000 0.906 103 S CB 1.113 64.460 63.200 0.245 0.000 1.349 103 S HN 0.543 nan 8.310 nan 0.000 0.686 104 A N -0.176 122.795 122.820 0.251 0.000 2.312 104 A HA 0.601 4.921 4.320 -0.000 0.000 0.328 104 A C 0.525 178.259 177.584 0.250 0.000 1.158 104 A CA 0.033 52.173 52.037 0.172 0.000 0.821 104 A CB -0.431 18.585 19.000 0.026 0.000 1.170 104 A HN 1.620 nan 8.150 nan 0.000 0.490 105 C N 0.585 119.980 119.300 0.159 0.000 4.350 105 C HA -0.056 4.404 4.460 -0.000 0.000 0.302 105 C C 1.704 176.871 174.990 0.295 0.000 1.390 105 C CA 0.891 59.999 59.018 0.150 0.000 2.016 105 C CB -2.471 25.327 27.740 0.098 0.000 1.271 105 C HN 2.817 nan 8.230 nan 0.000 0.760 106 G N -2.511 106.452 108.800 0.272 0.000 2.199 106 G HA2 -0.311 3.649 3.960 -0.000 0.000 0.254 106 G HA3 -0.311 3.649 3.960 -0.000 0.000 0.254 106 G C -0.157 175.072 174.900 0.547 0.000 0.982 106 G CA 0.278 45.568 45.100 0.318 0.000 0.632 106 G HN 0.792 nan 8.290 nan 0.000 0.529 107 W N 1.181 122.686 121.300 0.342 0.000 2.218 107 W HA 0.593 5.253 4.660 -0.000 0.000 0.326 107 W C 1.083 177.764 176.519 0.269 0.000 1.276 107 W CA -0.080 57.429 57.345 0.274 0.000 1.210 107 W CB 0.558 30.112 29.460 0.156 0.000 1.143 107 W HN 0.786 nan 8.180 nan 0.000 0.563 108 C N 1.287 120.771 119.300 0.307 0.000 3.336 108 C HA 0.840 5.300 4.460 -0.000 0.000 0.339 108 C C -0.856 174.243 174.990 0.181 0.000 1.468 108 C CA -1.633 57.397 59.018 0.019 0.000 1.287 108 C CB 2.122 29.527 27.740 -0.557 0.000 1.682 108 C HN 0.684 nan 8.230 nan 0.000 0.451 109 R N 0.987 121.556 120.500 0.116 0.000 2.621 109 R HA 0.548 4.888 4.340 -0.000 0.000 0.284 109 R C -1.326 175.091 176.300 0.196 0.000 0.998 109 R CA -0.193 56.043 56.100 0.227 0.000 0.895 109 R CB 2.164 32.564 30.300 0.167 0.000 1.195 109 R HN 0.985 nan 8.270 nan 0.000 0.450 110 D N 0.785 121.407 120.400 0.370 0.000 2.451 110 D HA 0.039 4.679 4.640 -0.000 0.000 0.259 110 D C 0.830 177.142 176.300 0.020 0.000 1.201 110 D CA -0.637 53.526 54.000 0.271 0.000 1.028 110 D CB 0.782 41.990 40.800 0.680 0.000 1.095 110 D HN 0.387 nan 8.370 nan 0.000 0.539 111 K N -0.700 119.454 120.400 -0.410 0.000 2.211 111 K HA -0.107 4.213 4.320 -0.000 0.000 0.204 111 K C 0.647 176.848 176.600 -0.664 0.000 1.047 111 K CA 1.113 56.904 56.287 -0.827 0.000 0.935 111 K CB -0.031 31.444 32.500 -1.709 0.000 0.728 111 K HN 0.566 nan 8.250 nan 0.000 0.452 112 W N -0.054 121.379 121.300 0.221 0.000 3.239 112 W HA 0.287 4.947 4.660 0.000 0.000 0.348 112 W C 0.845 177.538 176.519 0.290 0.000 1.183 112 W CA 0.425 57.951 57.345 0.301 0.000 1.819 112 W CB 0.362 30.127 29.460 0.509 0.000 1.091 112 W HN 0.437 nan 8.180 nan 0.000 0.629 113 G N 1.417 110.421 108.800 0.341 0.000 2.157 113 G HA2 -0.301 3.659 3.960 -0.000 0.000 0.248 113 G HA3 -0.301 3.659 3.960 -0.000 0.000 0.248 113 G C -0.002 175.068 174.900 0.284 0.000 0.979 113 G CA -0.364 44.913 45.100 0.295 0.000 0.650 113 G HN 0.162 nan 8.290 nan 0.000 0.529 114 I N 1.854 122.586 120.570 0.270 0.000 2.474 114 I HA 0.339 4.509 4.170 -0.000 0.000 0.287 114 I C 0.789 177.043 176.117 0.229 0.000 1.048 114 I CA -0.194 61.172 61.300 0.112 0.000 1.383 114 I CB 1.442 39.514 38.000 0.120 0.000 1.412 114 I HN 0.068 nan 8.210 nan 0.000 0.531 115 S N 4.819 120.568 115.700 0.082 0.000 2.523 115 S HA 0.336 4.806 4.470 -0.000 0.000 0.275 115 S C -1.100 173.382 174.600 -0.196 0.000 1.281 115 S CA -0.425 57.831 58.200 0.093 0.000 1.050 115 S CB 0.350 63.652 63.200 0.170 0.000 0.937 115 S HN 0.321 nan 8.310 nan 0.000 0.492 116 W N 1.489 122.803 121.300 0.022 0.000 2.761 116 W HA 0.487 5.147 4.660 -0.000 0.000 0.340 116 W C -0.157 176.262 176.519 -0.167 0.000 1.072 116 W CA -0.751 56.572 57.345 -0.036 0.000 1.215 116 W CB 1.009 30.532 29.460 0.104 0.000 1.420 116 W HN 0.426 nan 8.180 nan 0.000 0.519 117 Q N 2.895 122.648 119.800 -0.079 0.000 2.333 117 Q HA 0.433 4.773 4.340 -0.000 0.000 0.268 117 Q C -0.684 175.359 176.000 0.071 0.000 1.007 117 Q CA -0.839 54.854 55.803 -0.183 0.000 0.810 117 Q CB 2.025 30.418 28.738 -0.575 0.000 1.264 117 Q HN 0.217 nan 8.270 nan 0.000 0.452 118 I N 3.095 123.785 120.570 0.201 0.000 2.310 118 I HA 0.223 4.393 4.170 -0.000 0.000 0.287 118 I C -0.291 175.899 176.117 0.122 0.000 1.073 118 I CA -0.189 61.239 61.300 0.212 0.000 1.216 118 I CB 0.596 38.801 38.000 0.341 0.000 1.415 118 I HN 0.485 nan 8.210 nan 0.000 0.480 119 T N 7.593 122.182 114.554 0.059 0.000 2.912 119 T HA 0.333 4.683 4.350 -0.000 0.000 0.326 119 T C -2.480 172.226 174.700 0.010 0.000 1.080 119 T CA -1.391 60.720 62.100 0.019 0.000 1.000 119 T CB 1.380 70.241 68.868 -0.011 0.000 1.008 119 T HN 0.195 nan 8.240 nan 0.000 0.473 120 P HA 0.132 nan 4.420 nan 0.000 0.264 120 P C 1.011 178.299 177.300 -0.019 0.000 1.183 120 P CA -0.177 62.916 63.100 -0.010 0.000 0.763 120 P CB 0.676 32.361 31.700 -0.024 0.000 0.807 121 R N 2.157 122.645 120.500 -0.020 0.000 2.127 121 R HA -0.112 4.228 4.340 -0.000 0.000 0.238 121 R C 1.715 177.984 176.300 -0.051 0.000 1.134 121 R CA 1.180 57.263 56.100 -0.028 0.000 0.975 121 R CB -0.845 29.441 30.300 -0.024 0.000 0.865 121 R HN 0.330 nan 8.270 nan 0.000 0.447 122 V N 1.420 121.298 119.914 -0.061 0.000 2.324 122 V HA -0.266 3.854 4.120 -0.000 0.000 0.250 122 V C 2.216 178.238 176.094 -0.119 0.000 1.060 122 V CA 1.697 63.938 62.300 -0.099 0.000 1.042 122 V CB -0.461 31.314 31.823 -0.081 0.000 0.650 122 V HN 0.253 nan 8.190 nan 0.000 0.450 123 L N -0.108 121.072 121.223 -0.072 0.000 2.027 123 L HA -0.077 4.263 4.340 -0.000 0.000 0.206 123 L C 2.526 179.377 176.870 -0.031 0.000 1.074 123 L CA 2.152 56.962 54.840 -0.050 0.000 0.745 123 L CB -0.783 41.260 42.059 -0.026 0.000 0.898 123 L HN 0.261 nan 8.230 nan 0.000 0.433 124 S N -0.289 115.398 115.700 -0.022 0.000 2.370 124 S HA -0.204 4.266 4.470 -0.000 0.000 0.226 124 S C 1.768 176.360 174.600 -0.013 0.000 1.033 124 S CA 1.642 59.843 58.200 0.000 0.000 1.011 124 S CB -0.353 62.846 63.200 -0.002 0.000 0.852 124 S HN 0.561 nan 8.310 nan 0.000 0.457 125 E N 1.109 121.274 120.200 -0.059 0.000 2.106 125 E HA -0.035 4.315 4.350 -0.000 0.000 0.192 125 E C 2.358 178.878 176.600 -0.132 0.000 0.984 125 E CA 0.829 57.179 56.400 -0.083 0.000 0.806 125 E CB -0.229 29.405 29.700 -0.111 0.000 0.750 125 E HN 0.508 nan 8.360 nan 0.000 0.458 126 A N 1.312 123.997 122.820 -0.226 0.000 1.877 126 A HA -0.168 4.152 4.320 -0.000 0.000 0.216 126 A C 2.156 179.788 177.584 0.081 0.000 1.186 126 A CA 1.112 52.961 52.037 -0.314 0.000 0.620 126 A CB -0.535 18.260 19.000 -0.341 0.000 0.822 126 A HN 0.137 nan 8.150 nan 0.000 0.443 127 I N -0.575 120.058 120.570 0.105 0.000 2.546 127 I HA -0.163 4.007 4.170 -0.000 0.000 0.255 127 I C 2.373 178.573 176.117 0.138 0.000 1.163 127 I CA 0.940 62.354 61.300 0.190 0.000 1.457 127 I CB -0.019 38.130 38.000 0.249 0.000 1.092 127 I HN 0.339 nan 8.210 nan 0.000 0.434 128 A N -0.480 122.396 122.820 0.093 0.000 2.345 128 A HA 0.134 4.454 4.320 -0.000 0.000 0.225 128 A C 1.158 178.787 177.584 0.075 0.000 1.243 128 A CA -0.072 52.007 52.037 0.070 0.000 0.875 128 A CB -0.146 18.882 19.000 0.047 0.000 0.929 128 A HN 0.257 nan 8.150 nan 0.000 0.502 129 S N 1.095 116.866 115.700 0.118 0.000 2.560 129 S HA 0.230 4.700 4.470 -0.000 0.000 0.284 129 S C -0.761 173.907 174.600 0.113 0.000 1.327 129 S CA -0.792 57.498 58.200 0.150 0.000 1.055 129 S CB 0.725 64.119 63.200 0.323 0.000 0.868 129 S HN 0.338 nan 8.310 nan 0.000 0.506 130 P HA -0.035 nan 4.420 nan 0.000 0.223 130 P C 0.111 177.441 177.300 0.050 0.000 1.151 130 P CA 0.446 63.579 63.100 0.056 0.000 0.787 130 P CB -0.173 31.554 31.700 0.045 0.000 0.788 131 D N 1.665 122.107 120.400 0.070 0.000 2.429 131 D HA -0.061 4.579 4.640 -0.000 0.000 0.253 131 D C 1.575 177.889 176.300 0.023 0.000 1.294 131 D CA -0.072 53.944 54.000 0.027 0.000 1.063 131 D CB 0.180 40.980 40.800 0.000 0.000 1.096 131 D HN 0.055 nan 8.370 nan 0.000 0.516 132 R N 3.268 123.775 120.500 0.011 0.000 2.148 132 R HA -0.114 4.226 4.340 -0.000 0.000 0.227 132 R C 1.341 177.638 176.300 -0.004 0.000 1.103 132 R CA 1.165 57.272 56.100 0.012 0.000 0.983 132 R CB -0.529 29.779 30.300 0.014 0.000 0.874 132 R HN 0.283 nan 8.270 nan 0.000 0.451 133 A N 1.446 124.247 122.820 -0.032 0.000 1.897 133 A HA 0.117 4.437 4.320 -0.000 0.000 0.215 133 A C 2.508 180.052 177.584 -0.066 0.000 1.181 133 A CA 1.407 53.418 52.037 -0.043 0.000 0.620 133 A CB -0.604 18.363 19.000 -0.055 0.000 0.821 133 A HN 0.518 nan 8.150 nan 0.000 0.443 134 A N -0.036 122.691 122.820 -0.155 0.000 1.933 134 A HA 0.169 4.489 4.320 -0.000 0.000 0.218 134 A C 2.465 180.040 177.584 -0.014 0.000 1.175 134 A CA 1.991 53.824 52.037 -0.340 0.000 0.628 134 A CB -0.916 17.521 19.000 -0.939 0.000 0.814 134 A HN 1.003 nan 8.150 nan 0.000 0.444 135 A N -0.282 122.623 122.820 0.141 0.000 1.930 135 A HA -0.122 4.198 4.320 -0.000 0.000 0.217 135 A C 2.176 179.886 177.584 0.210 0.000 1.175 135 A CA 2.041 54.239 52.037 0.269 0.000 0.627 135 A CB -0.412 18.702 19.000 0.189 0.000 0.815 135 A HN 0.437 nan 8.150 nan 0.000 0.443 136 R N 0.246 120.814 120.500 0.114 0.000 2.081 136 R HA -0.029 4.311 4.340 -0.000 0.000 0.235 136 R C 2.181 178.574 176.300 0.155 0.000 1.131 136 R CA 1.808 57.971 56.100 0.105 0.000 0.960 136 R CB -0.634 29.685 30.300 0.031 0.000 0.856 136 R HN 0.556 nan 8.270 nan 0.000 0.436 137 R N -0.298 120.267 120.500 0.107 0.000 2.091 137 R HA -0.069 4.271 4.340 -0.000 0.000 0.238 137 R C 2.218 178.610 176.300 0.153 0.000 1.136 137 R CA 1.519 57.679 56.100 0.100 0.000 0.959 137 R CB -0.499 29.825 30.300 0.041 0.000 0.856 137 R HN 0.322 nan 8.270 nan 0.000 0.437 138 A N 0.652 123.607 122.820 0.225 0.000 1.902 138 A HA -0.190 4.130 4.320 -0.000 0.000 0.217 138 A C 1.971 179.664 177.584 0.182 0.000 1.181 138 A CA 1.084 53.256 52.037 0.225 0.000 0.623 138 A CB -0.651 18.531 19.000 0.302 0.000 0.818 138 A HN 0.323 nan 8.150 nan 0.000 0.443 139 F N 0.812 120.816 119.950 0.089 0.000 2.095 139 F HA -0.181 4.346 4.527 -0.000 0.000 0.298 139 F C 2.387 178.219 175.800 0.053 0.000 1.104 139 F CA 2.128 60.168 58.000 0.067 0.000 1.232 139 F CB 0.029 39.066 39.000 0.062 0.000 0.987 139 F HN 0.201 nan 8.300 nan 0.000 0.475 140 E N 0.868 121.226 120.200 0.262 0.000 2.110 140 E HA -0.068 4.282 4.350 -0.000 0.000 0.193 140 E C 1.291 177.924 176.600 0.055 0.000 0.988 140 E CA 0.819 57.309 56.400 0.150 0.000 0.804 140 E CB -0.977 28.803 29.700 0.133 0.000 0.745 140 E HN 0.386 nan 8.360 nan 0.000 0.458 147 R N 1.129 120.980 120.500 -1.081 0.000 2.585 147 R HA 0.237 4.577 4.340 -0.000 0.000 0.275 147 R C -0.181 175.757 176.300 -0.604 0.000 1.018 147 R CA -0.208 55.005 56.100 -1.479 0.000 1.072 147 R CB 0.051 29.394 30.300 -1.595 0.000 0.953 147 R HN 0.183 nan 8.270 nan 0.000 0.419 148 I N 3.855 124.178 120.570 -0.412 0.000 2.416 148 I HA -0.002 4.168 4.170 -0.000 0.000 0.288 148 I C 0.092 176.105 176.117 -0.172 0.000 1.051 148 I CA -0.036 61.140 61.300 -0.207 0.000 1.375 148 I CB 0.833 38.764 38.000 -0.116 0.000 1.407 148 I HN 0.647 nan 8.210 nan 0.000 0.516 149 D N 6.065 126.387 120.400 -0.129 0.000 2.396 149 D HA 0.317 4.956 4.640 -0.000 0.000 0.225 149 D C 1.241 177.505 176.300 -0.059 0.000 1.121 149 D CA -0.353 53.592 54.000 -0.091 0.000 0.853 149 D CB 0.782 41.535 40.800 -0.077 0.000 1.043 149 D HN 0.408 nan 8.370 nan 0.000 0.500 150 I N 3.138 123.678 120.570 -0.051 0.000 2.226 150 I HA -0.222 3.948 4.170 -0.000 0.000 0.245 150 I C 2.305 178.409 176.117 -0.022 0.000 1.100 150 I CA 0.961 62.239 61.300 -0.037 0.000 1.374 150 I CB -0.129 37.851 38.000 -0.034 0.000 1.057 150 I HN 0.531 nan 8.210 nan 0.000 0.413 151 A N 0.241 123.050 122.820 -0.019 0.000 1.933 151 A HA -0.204 4.116 4.320 -0.000 0.000 0.218 151 A C 2.375 179.961 177.584 0.003 0.000 1.175 151 A CA 2.430 54.463 52.037 -0.006 0.000 0.628 151 A CB -1.017 17.979 19.000 -0.008 0.000 0.814 151 A HN 0.386 nan 8.150 nan 0.000 0.444 152 T N 0.326 114.877 114.554 -0.004 0.000 2.821 152 T HA -0.054 4.296 4.350 -0.000 0.000 0.267 152 T C 1.778 176.491 174.700 0.021 0.000 1.046 152 T CA 1.195 63.297 62.100 0.004 0.000 1.139 152 T CB -0.238 68.624 68.868 -0.010 0.000 0.871 152 T HN 0.301 nan 8.240 nan 0.000 0.454 153 I N 1.721 122.299 120.570 0.014 0.000 2.208 153 I HA -0.121 4.049 4.170 -0.000 0.000 0.245 153 I C 2.368 178.532 176.117 0.077 0.000 1.097 153 I CA 1.498 62.819 61.300 0.034 0.000 1.363 153 I CB -1.108 36.892 38.000 -0.000 0.000 1.051 153 I HN 0.409 nan 8.210 nan 0.000 0.413 154 E N 0.599 120.831 120.200 0.053 0.000 2.106 154 E HA -0.197 4.153 4.350 -0.000 0.000 0.192 154 E C 2.150 178.828 176.600 0.130 0.000 0.984 154 E CA 0.962 57.413 56.400 0.085 0.000 0.806 154 E CB 0.008 29.733 29.700 0.040 0.000 0.750 154 E HN 0.497 nan 8.360 nan 0.000 0.458 155 K N 0.499 120.949 120.400 0.083 0.000 2.062 155 K HA -0.047 4.273 4.320 -0.000 0.000 0.205 155 K C 2.227 178.873 176.600 0.077 0.000 1.051 155 K CA 0.981 57.309 56.287 0.068 0.000 0.941 155 K CB -0.079 32.445 32.500 0.040 0.000 0.719 155 K HN 0.023 nan 8.250 nan 0.000 0.440 156 A N 1.195 124.068 122.820 0.089 0.000 1.902 156 A HA -0.171 4.149 4.320 -0.000 0.000 0.217 156 A C 2.001 179.652 177.584 0.112 0.000 1.181 156 A CA 1.132 53.221 52.037 0.086 0.000 0.623 156 A CB -0.686 18.367 19.000 0.088 0.000 0.818 156 A HN 0.322 nan 8.150 nan 0.000 0.443 157 F N 0.623 120.585 119.950 0.021 0.000 2.134 157 F HA -0.006 4.521 4.527 -0.000 0.000 0.299 157 F C 1.282 177.093 175.800 0.019 0.000 1.097 157 F CA 1.680 59.694 58.000 0.024 0.000 1.264 157 F CB -0.217 38.797 39.000 0.024 0.000 1.001 157 F HN 0.147 nan 8.300 nan 0.000 0.479 158 K N 0.000 120.456 120.400 0.093 0.000 2.780 158 K HA 0.000 4.320 4.320 -0.000 0.000 0.191 158 K CA 0.000 56.290 56.287 0.005 0.000 0.838 158 K CB 0.000 32.544 32.500 0.073 0.000 1.064 158 K HN 0.000 nan 8.250 nan 0.000 0.543