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 1lk0_1_A DATA FIRST_RESID 2 DATA SEQUENCE DKKTIYFIcT GNSCRSQMAE GWGKEILGEG WNVYSAGIET HGVNPKAIEA DATA SEQUENCE MKEVDIDISN HTSDLIDNDI LKQSDLVVTL cSDADNNLPI LPPNVKKEHW DATA SEQUENCE GFDDPAGKEW SEFQRVRDEI KLAIEKFKLR 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 2 D HA 0.000 nan 4.640 nan 0.000 0.175 2 D C 0.000 176.218 176.300 -0.137 0.000 2.045 2 D CA 0.000 53.949 54.000 -0.086 0.000 0.868 2 D CB 0.000 40.762 40.800 -0.063 0.000 0.688 3 K N 1.684 122.005 120.400 -0.131 0.000 2.401 3 K HA 0.259 4.561 4.320 -0.030 0.000 0.278 3 K C -0.060 176.384 176.600 -0.261 0.000 1.018 3 K CA 0.207 56.378 56.287 -0.195 0.000 0.981 3 K CB 1.161 33.599 32.500 -0.103 0.000 0.933 3 K HN 0.082 nan 8.250 nan 0.000 0.477 4 K N 0.966 121.052 120.400 -0.523 0.000 2.148 4 K HA 0.266 4.568 4.320 -0.030 0.000 0.239 4 K C -0.273 176.186 176.600 -0.234 0.000 1.018 4 K CA -0.458 55.482 56.287 -0.579 0.000 0.923 4 K CB 1.259 33.021 32.500 -1.230 0.000 1.117 4 K HN 0.422 nan 8.250 nan 0.000 0.477 5 T N 1.322 115.900 114.554 0.039 0.000 2.812 5 T HA 0.412 4.744 4.350 -0.030 0.000 0.282 5 T C -0.740 174.216 174.700 0.426 0.000 0.990 5 T CA -0.574 61.691 62.100 0.276 0.000 0.960 5 T CB 0.675 69.635 68.868 0.153 0.000 0.948 5 T HN 0.409 nan 8.240 nan 0.000 0.438 6 I N 3.389 124.179 120.570 0.367 0.000 2.433 6 I HA 0.517 4.669 4.170 -0.030 0.000 0.292 6 I C -1.477 174.578 176.117 -0.103 0.000 1.001 6 I CA -1.140 60.141 61.300 -0.032 0.000 1.119 6 I CB 1.452 39.170 38.000 -0.469 0.000 1.289 6 I HN 0.705 nan 8.210 nan 0.000 0.438 7 Y N 7.382 127.471 120.300 -0.351 0.000 2.338 7 Y HA 0.425 4.957 4.550 -0.031 0.000 0.328 7 Y C -1.197 174.467 175.900 -0.394 0.000 0.965 7 Y CA -1.097 56.869 58.100 -0.224 0.000 1.208 7 Y CB 1.254 39.659 38.460 -0.091 0.000 1.132 7 Y HN 0.441 nan 8.280 nan 0.000 0.469 8 F N 6.213 126.225 119.950 0.104 0.000 2.411 8 F HA 0.339 4.853 4.527 -0.020 0.000 0.355 8 F C -0.172 175.543 175.800 -0.142 0.000 1.117 8 F CA -0.607 57.341 58.000 -0.086 0.000 1.139 8 F CB 0.642 39.610 39.000 -0.052 0.000 1.120 8 F HN 0.222 nan 8.300 nan 0.000 0.493 9 I N 3.714 124.270 120.570 -0.024 0.000 2.433 9 I HA 0.361 4.512 4.170 -0.030 0.000 0.292 9 I C -0.599 175.500 176.117 -0.029 0.000 1.001 9 I CA -0.768 60.464 61.300 -0.113 0.000 1.119 9 I CB 1.352 39.222 38.000 -0.216 0.000 1.289 9 I HN 0.594 nan 8.210 nan 0.000 0.438 10 c N 4.704 123.283 118.600 -0.034 0.000 2.989 10 c HA 0.397 4.949 4.570 -0.030 0.000 0.397 10 c C 0.228 174.290 174.090 -0.047 0.000 1.022 10 c CA -0.194 56.130 56.329 -0.008 0.000 1.232 10 c CB 1.062 43.588 42.510 0.026 0.000 1.638 10 c HN 0.924 nan 8.230 nan 0.000 0.534 11 T N 4.267 118.792 114.554 -0.049 0.000 2.822 11 T HA 0.426 4.758 4.350 -0.030 0.000 0.288 11 T C 1.312 175.889 174.700 -0.206 0.000 0.991 11 T CA 1.902 63.938 62.100 -0.106 0.000 1.176 11 T CB 0.372 69.214 68.868 -0.043 0.000 0.951 11 T HN 1.909 nan 8.240 nan 0.000 0.526 12 G N 4.104 112.659 108.800 -0.409 0.000 2.376 12 G HA2 -0.285 3.657 3.960 -0.030 0.000 0.208 12 G HA3 -0.285 3.657 3.960 -0.030 0.000 0.208 12 G C 0.380 175.152 174.900 -0.214 0.000 1.032 12 G CA 0.059 44.775 45.100 -0.641 0.000 0.641 12 G HN 0.994 nan 8.290 nan 0.000 0.503 13 N N 0.226 118.869 118.700 -0.094 0.000 2.705 13 N HA -0.267 4.455 4.740 -0.030 0.000 0.255 13 N C 1.154 176.684 175.510 0.034 0.000 1.008 13 N CA 1.420 54.464 53.050 -0.009 0.000 0.742 13 N CB -0.872 37.615 38.487 0.000 0.000 0.906 13 N HN 1.309 nan 8.380 nan 0.000 0.541 14 S N -2.339 113.392 115.700 0.051 0.000 2.670 14 S HA 0.219 4.671 4.470 -0.030 0.000 0.241 14 S C 1.327 175.987 174.600 0.099 0.000 1.077 14 S CA 0.509 58.764 58.200 0.091 0.000 0.899 14 S CB 0.677 63.959 63.200 0.136 0.000 0.835 14 S HN 0.487 nan 8.310 nan 0.000 0.481 15 C N 0.938 120.289 119.300 0.086 0.000 3.226 15 C HA 0.490 4.932 4.460 -0.030 0.000 0.173 15 C C 2.462 177.470 174.990 0.031 0.000 2.588 15 C CA -0.051 59.021 59.018 0.091 0.000 1.088 15 C CB -0.715 27.094 27.740 0.114 0.000 1.236 15 C HN 0.444 nan 8.230 nan 0.000 0.720 16 R N 2.457 122.959 120.500 0.003 0.000 2.091 16 R HA -0.151 4.171 4.340 -0.030 0.000 0.238 16 R C 2.227 178.482 176.300 -0.075 0.000 1.136 16 R CA 2.164 58.236 56.100 -0.047 0.000 0.959 16 R CB -0.455 29.843 30.300 -0.005 0.000 0.856 16 R HN 0.754 nan 8.270 nan 0.000 0.437 17 S N 0.244 115.931 115.700 -0.021 0.000 2.428 17 S HA -0.078 4.374 4.470 -0.030 0.000 0.230 17 S C 1.816 176.413 174.600 -0.005 0.000 1.014 17 S CA 0.507 58.698 58.200 -0.015 0.000 0.957 17 S CB 0.035 63.266 63.200 0.052 0.000 0.784 17 S HN 0.206 nan 8.310 nan 0.000 0.499 18 Q N 0.934 120.751 119.800 0.028 0.000 2.123 18 Q HA 0.183 4.505 4.340 -0.030 0.000 0.199 18 Q C 2.197 178.203 176.000 0.011 0.000 0.966 18 Q CA 1.090 56.947 55.803 0.090 0.000 0.845 18 Q CB -0.421 28.373 28.738 0.094 0.000 0.907 18 Q HN 0.646 nan 8.270 nan 0.000 0.439 19 M N -0.184 119.372 119.600 -0.074 0.000 2.175 19 M HA -0.075 4.387 4.480 -0.030 0.000 0.264 19 M C 2.255 178.470 176.300 -0.142 0.000 1.063 19 M CA 1.367 56.579 55.300 -0.148 0.000 1.119 19 M CB -0.325 32.216 32.600 -0.098 0.000 1.377 19 M HN 0.116 nan 8.290 nan 0.000 0.415 20 A N 0.129 122.800 122.820 -0.248 0.000 1.902 20 A HA -0.202 4.100 4.320 -0.030 0.000 0.217 20 A C 2.024 179.324 177.584 -0.473 0.000 1.181 20 A CA 1.861 53.543 52.037 -0.592 0.000 0.623 20 A CB -0.732 17.533 19.000 -1.225 0.000 0.818 20 A HN 0.552 nan 8.150 nan 0.000 0.443 21 E N -0.505 119.598 120.200 -0.163 0.000 2.077 21 E HA -0.119 4.213 4.350 -0.030 0.000 0.193 21 E C 2.079 178.762 176.600 0.138 0.000 0.989 21 E CA 1.007 57.461 56.400 0.089 0.000 0.800 21 E CB -0.388 29.368 29.700 0.094 0.000 0.746 21 E HN 0.518 nan 8.360 nan 0.000 0.452 22 G N 0.274 109.153 108.800 0.132 0.000 2.421 22 G HA2 -0.266 3.676 3.960 -0.030 0.000 0.216 22 G HA3 -0.266 3.676 3.960 -0.030 0.000 0.216 22 G C 1.171 176.052 174.900 -0.032 0.000 1.171 22 G CA 0.702 45.806 45.100 0.006 0.000 0.775 22 G HN 0.390 nan 8.290 nan 0.000 0.543 23 W N 0.789 122.068 121.300 -0.035 0.000 2.388 23 W HA 0.101 4.735 4.660 -0.043 0.000 0.294 23 W C 2.815 179.346 176.519 0.020 0.000 1.212 23 W CA 0.431 57.756 57.345 -0.034 0.000 1.271 23 W CB -0.170 29.234 29.460 -0.094 0.000 1.126 23 W HN 0.241 nan 8.180 nan 0.000 0.535 24 G N 0.679 109.644 108.800 0.275 0.000 2.446 24 G HA2 -0.260 3.682 3.960 -0.030 0.000 0.217 24 G HA3 -0.260 3.682 3.960 -0.030 0.000 0.217 24 G C 1.461 176.497 174.900 0.227 0.000 1.168 24 G CA 0.994 46.267 45.100 0.289 0.000 0.771 24 G HN 0.159 nan 8.290 nan 0.000 0.551 25 K N 0.099 120.603 120.400 0.174 0.000 2.097 25 K HA -0.098 4.204 4.320 -0.030 0.000 0.206 25 K C 2.383 179.065 176.600 0.136 0.000 1.049 25 K CA 1.385 57.748 56.287 0.126 0.000 0.933 25 K CB -0.041 32.511 32.500 0.087 0.000 0.717 25 K HN 0.343 nan 8.250 nan 0.000 0.442 26 E N 1.147 121.442 120.200 0.159 0.000 2.046 26 E HA -0.074 4.258 4.350 -0.030 0.000 0.190 26 E C 1.723 178.430 176.600 0.178 0.000 0.982 26 E CA 1.078 57.577 56.400 0.164 0.000 0.800 26 E CB 0.038 29.856 29.700 0.198 0.000 0.756 26 E HN 0.232 nan 8.360 nan 0.000 0.449 27 I N -0.360 120.336 120.570 0.210 0.000 2.494 27 I HA -0.054 4.098 4.170 -0.030 0.000 0.250 27 I C 1.652 177.874 176.117 0.175 0.000 1.112 27 I CA 0.535 61.940 61.300 0.174 0.000 1.438 27 I CB 0.140 38.234 38.000 0.157 0.000 1.111 27 I HN 0.069 nan 8.210 nan 0.000 0.431 28 L N 0.146 121.493 121.223 0.208 0.000 2.640 28 L HA 0.268 4.590 4.340 -0.030 0.000 0.230 28 L C 2.392 179.456 176.870 0.323 0.000 1.123 28 L CA 0.204 55.206 54.840 0.270 0.000 0.900 28 L CB -0.546 41.625 42.059 0.187 0.000 1.146 28 L HN 0.204 nan 8.230 nan 0.000 0.484 29 G N 1.582 110.513 108.800 0.219 0.000 2.507 29 G HA2 -0.308 3.634 3.960 -0.030 0.000 0.221 29 G HA3 -0.308 3.634 3.960 -0.030 0.000 0.221 29 G C 1.345 176.332 174.900 0.145 0.000 1.119 29 G CA 1.298 46.498 45.100 0.168 0.000 0.751 29 G HN 0.520 nan 8.290 nan 0.000 0.574 30 E N -0.026 120.261 120.200 0.145 0.000 2.152 30 E HA 0.145 4.477 4.350 -0.030 0.000 0.192 30 E C 2.221 178.870 176.600 0.081 0.000 0.983 30 E CA 1.062 57.521 56.400 0.099 0.000 0.818 30 E CB -0.687 29.064 29.700 0.085 0.000 0.758 30 E HN 0.346 nan 8.360 nan 0.000 0.467 31 G N -1.345 107.538 108.800 0.139 0.000 3.228 31 G HA2 0.236 4.178 3.960 -0.030 0.000 0.245 31 G HA3 0.236 4.178 3.960 -0.030 0.000 0.245 31 G C -0.859 173.911 174.900 -0.215 0.000 1.051 31 G CA -0.544 44.546 45.100 -0.017 0.000 0.809 31 G HN 0.026 nan 8.290 nan 0.000 0.531 32 W N 0.438 121.772 121.300 0.057 0.000 3.032 32 W HA 0.510 5.156 4.660 -0.023 0.000 0.335 32 W C -0.786 175.732 176.519 -0.001 0.000 1.154 32 W CA -1.017 56.360 57.345 0.054 0.000 1.204 32 W CB 1.143 30.669 29.460 0.110 0.000 1.416 32 W HN -0.239 nan 8.180 nan 0.000 0.521 33 N N 1.766 120.579 118.700 0.190 0.000 2.426 33 N HA 0.448 5.170 4.740 -0.030 0.000 0.275 33 N C -1.278 174.183 175.510 -0.081 0.000 1.019 33 N CA -0.323 52.717 53.050 -0.017 0.000 0.941 33 N CB 1.946 40.450 38.487 0.028 0.000 1.123 33 N HN 0.098 nan 8.380 nan 0.000 0.486 34 V N 3.628 123.362 119.914 -0.299 0.000 2.417 34 V HA 0.469 4.571 4.120 -0.030 0.000 0.291 34 V C -0.862 174.937 176.094 -0.493 0.000 1.024 34 V CA -0.594 61.585 62.300 -0.202 0.000 0.861 34 V CB 0.334 32.185 31.823 0.046 0.000 0.985 34 V HN 0.515 nan 8.190 nan 0.000 0.436 35 Y N 1.700 122.050 120.300 0.083 0.000 2.576 35 Y HA 0.745 5.277 4.550 -0.030 0.000 0.346 35 Y C 0.306 176.405 175.900 0.331 0.000 1.018 35 Y CA -0.794 57.363 58.100 0.095 0.000 1.050 35 Y CB 2.531 40.906 38.460 -0.141 0.000 1.280 35 Y HN 0.648 nan 8.280 nan 0.000 0.474 36 S N 0.762 116.755 115.700 0.488 0.000 2.546 36 S HA 0.994 5.446 4.470 -0.030 0.000 0.274 36 S C -1.110 173.662 174.600 0.286 0.000 1.121 36 S CA -0.402 58.026 58.200 0.381 0.000 0.887 36 S CB 2.126 65.476 63.200 0.251 0.000 1.094 36 S HN 1.279 nan 8.310 nan 0.000 0.474 37 A N 0.953 123.824 122.820 0.084 0.000 2.564 37 A HA 0.993 5.295 4.320 -0.030 0.000 0.291 37 A C -0.276 177.244 177.584 -0.107 0.000 1.102 37 A CA -0.449 51.580 52.037 -0.013 0.000 0.660 37 A CB 0.869 19.851 19.000 -0.030 0.000 1.283 37 A HN 1.951 nan 8.150 nan 0.000 0.430 38 G N -0.945 107.796 108.800 -0.099 0.000 2.660 38 G HA2 0.558 4.500 3.960 -0.030 0.000 0.294 38 G HA3 0.558 4.500 3.960 -0.030 0.000 0.294 38 G C 0.205 175.040 174.900 -0.109 0.000 1.369 38 G CA -0.088 44.940 45.100 -0.119 0.000 0.912 38 G HN 1.045 nan 8.290 nan 0.000 0.479 39 I N -0.336 120.174 120.570 -0.100 0.000 2.423 39 I HA 0.035 4.186 4.170 -0.030 0.000 0.254 39 I C 1.125 177.206 176.117 -0.059 0.000 1.151 39 I CA 1.349 62.607 61.300 -0.071 0.000 1.421 39 I CB -0.103 37.865 38.000 -0.053 0.000 1.079 39 I HN 0.696 nan 8.210 nan 0.000 0.431 40 E N -1.324 118.820 120.200 -0.093 0.000 2.393 40 E HA 0.485 4.817 4.350 -0.030 0.000 0.273 40 E C -0.713 175.780 176.600 -0.177 0.000 0.918 40 E CA -0.864 55.487 56.400 -0.082 0.000 0.773 40 E CB 1.087 30.778 29.700 -0.016 0.000 1.275 40 E HN 0.085 nan 8.360 nan 0.000 0.451 41 T N -1.205 113.297 114.554 -0.086 0.000 2.824 41 T HA 0.376 4.708 4.350 -0.030 0.000 0.280 41 T C -0.141 174.592 174.700 0.054 0.000 0.995 41 T CA -0.651 61.407 62.100 -0.070 0.000 1.009 41 T CB 0.902 69.774 68.868 0.007 0.000 0.955 41 T HN 0.670 nan 8.240 nan 0.000 0.452 42 H N 1.148 120.238 119.070 0.034 0.000 2.893 42 H HA 0.493 5.030 4.556 -0.032 0.000 0.270 42 H C 1.237 176.588 175.328 0.038 0.000 1.095 42 H CA -0.417 55.652 56.048 0.034 0.000 1.186 42 H CB 0.699 30.483 29.762 0.037 0.000 1.562 42 H HN 1.211 nan 8.280 nan 0.000 0.536 43 G N 1.047 109.930 108.800 0.138 0.000 2.719 43 G HA2 -0.215 3.727 3.960 -0.030 0.000 0.686 43 G HA3 -0.215 3.727 3.960 -0.030 0.000 0.686 43 G C -0.577 174.380 174.900 0.096 0.000 1.201 43 G CA -0.635 44.524 45.100 0.099 0.000 0.768 43 G HN 0.121 nan 8.290 nan 0.000 0.629 44 V N 3.147 123.108 119.914 0.079 0.000 2.446 44 V HA 0.157 4.259 4.120 -0.030 0.000 0.276 44 V C 1.205 177.339 176.094 0.067 0.000 1.030 44 V CA -0.527 61.818 62.300 0.075 0.000 1.033 44 V CB 1.151 33.014 31.823 0.067 0.000 0.993 44 V HN 0.763 nan 8.190 nan 0.000 0.477 45 N N 8.071 126.820 118.700 0.083 0.000 2.475 45 N HA 0.113 4.835 4.740 -0.030 0.000 0.267 45 N C -1.180 174.360 175.510 0.049 0.000 1.169 45 N CA -1.374 51.727 53.050 0.085 0.000 0.947 45 N CB 1.900 40.472 38.487 0.141 0.000 1.061 45 N HN 0.361 nan 8.380 nan 0.000 0.466 46 P HA -0.123 nan 4.420 nan 0.000 0.219 46 P C 0.474 177.757 177.300 -0.028 0.000 1.146 46 P CA 1.335 64.427 63.100 -0.013 0.000 0.808 46 P CB 0.421 32.104 31.700 -0.027 0.000 0.779 47 K N -0.141 120.238 120.400 -0.035 0.000 2.217 47 K HA 0.044 4.346 4.320 -0.030 0.000 0.202 47 K C 2.274 178.859 176.600 -0.025 0.000 1.051 47 K CA 1.100 57.325 56.287 -0.103 0.000 0.952 47 K CB -0.349 31.934 32.500 -0.362 0.000 0.736 47 K HN 0.047 nan 8.250 nan 0.000 0.453 48 A N 1.164 124.019 122.820 0.059 0.000 1.930 48 A HA -0.035 4.267 4.320 -0.030 0.000 0.215 48 A C 2.039 179.620 177.584 -0.005 0.000 1.176 48 A CA 0.863 52.950 52.037 0.084 0.000 0.632 48 A CB -0.373 18.688 19.000 0.101 0.000 0.819 48 A HN 0.126 nan 8.150 nan 0.000 0.445 49 I N -0.649 119.906 120.570 -0.024 0.000 2.252 49 I HA -0.218 3.934 4.170 -0.030 0.000 0.245 49 I C 2.538 178.629 176.117 -0.043 0.000 1.102 49 I CA 1.623 62.881 61.300 -0.070 0.000 1.385 49 I CB -0.286 37.675 38.000 -0.065 0.000 1.064 49 I HN 0.468 nan 8.210 nan 0.000 0.414 50 E N 1.255 121.464 120.200 0.016 0.000 2.106 50 E HA -0.212 4.120 4.350 -0.030 0.000 0.192 50 E C 2.291 179.011 176.600 0.200 0.000 0.984 50 E CA 1.159 57.603 56.400 0.073 0.000 0.806 50 E CB 0.044 29.761 29.700 0.029 0.000 0.750 50 E HN 0.479 nan 8.360 nan 0.000 0.458 51 A N 0.818 123.765 122.820 0.211 0.000 1.933 51 A HA -0.162 4.140 4.320 -0.030 0.000 0.218 51 A C 2.081 179.648 177.584 -0.028 0.000 1.175 51 A CA 1.312 53.389 52.037 0.066 0.000 0.628 51 A CB -0.261 18.684 19.000 -0.091 0.000 0.814 51 A HN 0.237 nan 8.150 nan 0.000 0.444 52 M N -0.664 118.869 119.600 -0.111 0.000 2.349 52 M HA 0.014 4.476 4.480 -0.030 0.000 0.266 52 M C 1.951 178.136 176.300 -0.191 0.000 1.076 52 M CA 1.297 56.442 55.300 -0.259 0.000 1.126 52 M CB -1.045 31.339 32.600 -0.359 0.000 1.392 52 M HN 0.510 nan 8.290 nan 0.000 0.440 53 K N 0.839 121.180 120.400 -0.097 0.000 2.148 53 K HA -0.138 4.164 4.320 -0.030 0.000 0.204 53 K C 1.637 178.223 176.600 -0.023 0.000 1.050 53 K CA 1.091 57.339 56.287 -0.064 0.000 0.942 53 K CB 0.145 32.621 32.500 -0.041 0.000 0.724 53 K HN 0.367 nan 8.250 nan 0.000 0.446 54 E N 0.084 120.298 120.200 0.023 0.000 2.204 54 E HA -0.132 4.200 4.350 -0.030 0.000 0.195 54 E C 1.188 177.814 176.600 0.044 0.000 0.990 54 E CA 1.353 57.791 56.400 0.063 0.000 0.821 54 E CB 0.226 30.007 29.700 0.135 0.000 0.750 54 E HN 0.254 nan 8.360 nan 0.000 0.477 55 V N -1.977 117.943 119.914 0.009 0.000 3.043 55 V HA 0.150 4.252 4.120 -0.030 0.000 0.357 55 V C -0.536 175.549 176.094 -0.015 0.000 1.372 55 V CA -0.327 61.997 62.300 0.039 0.000 1.214 55 V CB -0.119 31.789 31.823 0.142 0.000 1.224 55 V HN -0.009 nan 8.190 nan 0.000 0.507 56 D N 0.796 121.173 120.400 -0.037 0.000 2.837 56 D HA -0.145 4.477 4.640 -0.030 0.000 0.230 56 D C -0.062 176.183 176.300 -0.093 0.000 1.152 56 D CA 0.890 54.863 54.000 -0.045 0.000 0.736 56 D CB -0.736 40.062 40.800 -0.004 0.000 1.084 56 D HN 0.475 nan 8.370 nan 0.000 0.429 57 I N 0.940 121.400 120.570 -0.183 0.000 2.355 57 I HA 0.208 4.360 4.170 -0.030 0.000 0.288 57 I C 0.428 176.412 176.117 -0.221 0.000 0.999 57 I CA -0.698 60.454 61.300 -0.247 0.000 1.163 57 I CB 1.609 39.310 38.000 -0.499 0.000 1.316 57 I HN -0.220 nan 8.210 nan 0.000 0.454 58 D N 6.872 127.176 120.400 -0.161 0.000 2.380 58 D HA 0.314 4.936 4.640 -0.030 0.000 0.230 58 D C 0.710 176.878 176.300 -0.220 0.000 1.154 58 D CA -0.206 53.704 54.000 -0.150 0.000 0.859 58 D CB 0.648 41.398 40.800 -0.084 0.000 1.045 58 D HN 0.551 nan 8.370 nan 0.000 0.495 59 I N 0.899 121.270 120.570 -0.331 0.000 3.936 59 I HA 0.205 4.357 4.170 -0.030 0.000 0.330 59 I C 1.131 177.007 176.117 -0.403 0.000 1.509 59 I CA -0.355 60.547 61.300 -0.662 0.000 1.126 59 I CB 0.343 37.806 38.000 -0.896 0.000 1.115 59 I HN 0.174 nan 8.210 nan 0.000 0.424 60 S N 0.284 115.873 115.700 -0.185 0.000 2.453 60 S HA 0.009 4.461 4.470 -0.030 0.000 0.231 60 S C 1.356 175.945 174.600 -0.017 0.000 1.005 60 S CA 0.700 58.850 58.200 -0.084 0.000 0.949 60 S CB -0.585 62.580 63.200 -0.059 0.000 0.774 60 S HN 0.599 nan 8.310 nan 0.000 0.510 61 N N 0.976 119.687 118.700 0.019 0.000 2.336 61 N HA 0.091 4.813 4.740 -0.030 0.000 0.189 61 N C -0.080 175.537 175.510 0.177 0.000 1.113 61 N CA 0.112 53.214 53.050 0.086 0.000 0.858 61 N CB -0.134 38.402 38.487 0.082 0.000 0.970 61 N HN 0.653 nan 8.380 nan 0.000 0.471 62 H N 0.580 119.654 119.070 0.008 0.000 2.690 62 H HA 0.114 4.652 4.556 -0.030 0.000 0.365 62 H C 0.590 175.937 175.328 0.031 0.000 1.142 62 H CA 0.172 56.233 56.048 0.022 0.000 1.417 62 H CB 0.941 30.711 29.762 0.014 0.000 1.446 62 H HN 0.040 nan 8.280 nan 0.000 0.599 63 T N -0.897 113.749 114.554 0.153 0.000 2.908 63 T HA 0.230 4.562 4.350 -0.030 0.000 0.290 63 T C 0.013 174.771 174.700 0.097 0.000 1.034 63 T CA -1.125 61.036 62.100 0.102 0.000 1.010 63 T CB 1.854 70.767 68.868 0.074 0.000 1.068 63 T HN 0.413 nan 8.240 nan 0.000 0.481 64 S N 1.567 117.315 115.700 0.079 0.000 2.399 64 S HA 0.339 4.791 4.470 -0.030 0.000 0.301 64 S C -0.923 173.709 174.600 0.053 0.000 1.093 64 S CA -0.687 57.553 58.200 0.066 0.000 1.077 64 S CB -0.681 62.556 63.200 0.060 0.000 0.980 64 S HN 0.638 nan 8.310 nan 0.000 0.494 65 D N 3.824 124.259 120.400 0.057 0.000 2.252 65 D HA 0.363 4.985 4.640 -0.030 0.000 0.245 65 D C 0.129 176.450 176.300 0.034 0.000 1.009 65 D CA -0.428 53.606 54.000 0.056 0.000 0.870 65 D CB 1.399 42.253 40.800 0.090 0.000 1.251 65 D HN 0.405 nan 8.370 nan 0.000 0.460 66 L N 0.870 122.108 121.223 0.026 0.000 2.453 66 L HA 0.317 4.639 4.340 -0.030 0.000 0.261 66 L C 0.696 177.581 176.870 0.024 0.000 1.179 66 L CA -0.717 54.126 54.840 0.005 0.000 0.813 66 L CB 0.536 42.599 42.059 0.006 0.000 1.110 66 L HN 0.189 nan 8.230 nan 0.000 0.466 67 I N 1.047 121.610 120.570 -0.012 0.000 2.598 67 I HA -0.048 4.104 4.170 -0.030 0.000 0.284 67 I C -0.054 176.105 176.117 0.070 0.000 1.140 67 I CA 0.298 61.599 61.300 0.001 0.000 1.420 67 I CB 0.389 38.329 38.000 -0.101 0.000 1.387 67 I HN 0.548 nan 8.210 nan 0.000 0.553 68 D N 5.013 125.512 120.400 0.166 0.000 2.280 68 D HA 0.090 4.712 4.640 -0.030 0.000 0.236 68 D C 0.981 177.321 176.300 0.066 0.000 1.082 68 D CA -0.378 53.664 54.000 0.070 0.000 0.834 68 D CB 0.880 41.677 40.800 -0.005 0.000 1.100 68 D HN 0.372 nan 8.370 nan 0.000 0.486 69 N N 3.087 121.802 118.700 0.025 0.000 2.104 69 N HA -0.193 4.529 4.740 -0.030 0.000 0.190 69 N C 0.516 176.022 175.510 -0.006 0.000 1.024 69 N CA 1.529 54.588 53.050 0.015 0.000 0.853 69 N CB 0.051 38.539 38.487 0.002 0.000 1.008 69 N HN 0.533 nan 8.380 nan 0.000 0.424 70 D N -0.411 119.966 120.400 -0.037 0.000 2.097 70 D HA -0.028 4.594 4.640 -0.030 0.000 0.197 70 D C 1.966 178.199 176.300 -0.112 0.000 0.984 70 D CA 0.989 54.949 54.000 -0.066 0.000 0.826 70 D CB -0.024 40.730 40.800 -0.076 0.000 0.973 70 D HN 0.333 nan 8.370 nan 0.000 0.460 71 I N 0.131 120.587 120.570 -0.190 0.000 2.252 71 I HA -0.171 3.981 4.170 -0.030 0.000 0.245 71 I C 2.110 178.085 176.117 -0.237 0.000 1.102 71 I CA 0.394 61.470 61.300 -0.374 0.000 1.385 71 I CB -0.080 37.450 38.000 -0.784 0.000 1.064 71 I HN 0.048 nan 8.210 nan 0.000 0.414 72 L N 1.052 122.277 121.223 0.002 0.000 2.046 72 L HA -0.192 4.130 4.340 -0.030 0.000 0.208 72 L C 2.262 179.170 176.870 0.063 0.000 1.077 72 L CA 1.958 56.899 54.840 0.169 0.000 0.747 72 L CB -0.476 41.702 42.059 0.199 0.000 0.896 72 L HN -0.032 nan 8.230 nan 0.000 0.432 73 K N -0.109 120.302 120.400 0.017 0.000 2.283 73 K HA -0.111 4.191 4.320 -0.030 0.000 0.202 73 K C 1.773 178.371 176.600 -0.003 0.000 1.048 73 K CA 1.403 57.694 56.287 0.006 0.000 0.948 73 K CB -0.180 32.318 32.500 -0.004 0.000 0.742 73 K HN 0.726 nan 8.250 nan 0.000 0.458 74 Q N -1.181 118.606 119.800 -0.022 0.000 2.219 74 Q HA 0.258 4.580 4.340 -0.030 0.000 0.209 74 Q C -0.403 175.592 176.000 -0.008 0.000 0.854 74 Q CA -0.144 55.646 55.803 -0.022 0.000 0.960 74 Q CB 0.607 29.321 28.738 -0.040 0.000 1.116 74 Q HN -0.166 nan 8.270 nan 0.000 0.500 75 S N 1.992 117.697 115.700 0.007 0.000 2.549 75 S HA 0.041 4.493 4.470 -0.030 0.000 0.279 75 S C 0.317 174.964 174.600 0.078 0.000 1.321 75 S CA -0.357 57.872 58.200 0.047 0.000 1.054 75 S CB 0.967 64.217 63.200 0.083 0.000 0.899 75 S HN 0.295 nan 8.310 nan 0.000 0.497 76 D N 0.754 121.232 120.400 0.130 0.000 2.213 76 D HA 0.062 4.684 4.640 -0.030 0.000 0.205 76 D C 0.041 176.455 176.300 0.191 0.000 0.961 76 D CA 0.812 54.908 54.000 0.160 0.000 0.853 76 D CB 0.227 41.135 40.800 0.179 0.000 0.967 76 D HN 0.203 nan 8.370 nan 0.000 0.496 77 L N 0.789 122.117 121.223 0.175 0.000 2.505 77 L HA 0.289 4.611 4.340 -0.030 0.000 0.266 77 L C -1.477 175.325 176.870 -0.113 0.000 0.954 77 L CA -0.618 54.237 54.840 0.026 0.000 0.852 77 L CB 2.399 44.444 42.059 -0.023 0.000 1.282 77 L HN -0.373 nan 8.230 nan 0.000 0.403 78 V N 5.545 125.379 119.914 -0.133 0.000 2.398 78 V HA 0.593 4.695 4.120 -0.030 0.000 0.286 78 V C -0.547 175.354 176.094 -0.322 0.000 1.026 78 V CA -0.592 61.604 62.300 -0.174 0.000 0.868 78 V CB 1.835 33.611 31.823 -0.078 0.000 0.982 78 V HN 0.514 nan 8.190 nan 0.000 0.443 79 V N 4.470 124.098 119.914 -0.476 0.000 2.378 79 V HA 0.422 4.524 4.120 -0.030 0.000 0.288 79 V C 0.361 176.276 176.094 -0.297 0.000 1.016 79 V CA -0.555 61.391 62.300 -0.591 0.000 0.840 79 V CB 2.069 33.236 31.823 -1.093 0.000 0.994 79 V HN 0.994 nan 8.190 nan 0.000 0.431 80 T N 3.220 117.661 114.554 -0.188 0.000 2.845 80 T HA 0.648 4.980 4.350 -0.030 0.000 0.288 80 T C 0.483 175.135 174.700 -0.080 0.000 0.980 80 T CA -0.477 61.609 62.100 -0.024 0.000 1.071 80 T CB 1.314 70.268 68.868 0.144 0.000 0.941 80 T HN 0.378 nan 8.240 nan 0.000 0.487 81 L N 0.885 122.118 121.223 0.017 0.000 2.817 81 L HA 0.371 4.693 4.340 -0.030 0.000 0.248 81 L C 0.179 177.112 176.870 0.107 0.000 1.133 81 L CA -0.320 54.560 54.840 0.067 0.000 0.935 81 L CB 0.471 42.656 42.059 0.209 0.000 1.266 81 L HN 0.683 nan 8.230 nan 0.000 0.535 82 c N -1.880 116.816 118.600 0.160 0.000 2.889 82 c HA 0.335 4.887 4.570 -0.030 0.000 0.307 82 c C 2.034 176.254 174.090 0.216 0.000 1.251 82 c CA -0.581 55.850 56.329 0.171 0.000 1.593 82 c CB 1.824 44.395 42.510 0.101 0.000 2.104 82 c HN 0.175 nan 8.230 nan 0.000 0.476 83 S N 1.683 117.463 115.700 0.134 0.000 2.387 83 S HA -0.200 4.252 4.470 -0.030 0.000 0.230 83 S C 1.355 175.961 174.600 0.009 0.000 1.035 83 S CA 2.457 60.691 58.200 0.057 0.000 1.014 83 S CB -0.259 62.961 63.200 0.035 0.000 0.836 83 S HN 0.970 nan 8.310 nan 0.000 0.466 84 D N 0.336 120.750 120.400 0.024 0.000 2.398 84 D HA 0.347 4.969 4.640 -0.030 0.000 0.210 84 D C 1.477 177.776 176.300 -0.001 0.000 1.094 84 D CA 0.577 54.579 54.000 0.003 0.000 0.839 84 D CB -0.322 40.484 40.800 0.010 0.000 0.963 84 D HN 0.257 nan 8.370 nan 0.000 0.506 85 A N 1.096 123.926 122.820 0.016 0.000 1.908 85 A HA -0.235 4.067 4.320 -0.030 0.000 0.218 85 A C 1.978 179.552 177.584 -0.017 0.000 1.181 85 A CA 1.939 53.977 52.037 0.002 0.000 0.627 85 A CB -0.910 18.105 19.000 0.026 0.000 0.818 85 A HN 0.280 nan 8.150 nan 0.000 0.445 86 D N -0.307 120.084 120.400 -0.015 0.000 2.144 86 D HA -0.136 4.486 4.640 -0.030 0.000 0.200 86 D C 1.530 177.807 176.300 -0.039 0.000 0.978 86 D CA 1.362 55.342 54.000 -0.034 0.000 0.833 86 D CB -0.086 40.675 40.800 -0.063 0.000 0.961 86 D HN 0.422 nan 8.370 nan 0.000 0.470 87 N N 0.302 118.979 118.700 -0.038 0.000 2.381 87 N HA -0.091 4.631 4.740 -0.030 0.000 0.182 87 N C 0.414 175.908 175.510 -0.027 0.000 1.025 87 N CA 0.578 53.609 53.050 -0.032 0.000 0.888 87 N CB -0.230 38.241 38.487 -0.028 0.000 0.965 87 N HN 0.280 nan 8.380 nan 0.000 0.438 88 N N 0.424 119.106 118.700 -0.029 0.000 2.320 88 N HA 0.188 4.910 4.740 -0.030 0.000 0.237 88 N C -0.538 174.948 175.510 -0.040 0.000 1.129 88 N CA 0.048 53.079 53.050 -0.031 0.000 0.854 88 N CB 0.967 39.435 38.487 -0.031 0.000 1.083 88 N HN 0.195 nan 8.380 nan 0.000 0.504 89 L N 1.510 122.709 121.223 -0.039 0.000 2.346 89 L HA 0.534 4.856 4.340 -0.030 0.000 0.274 89 L C -1.809 175.043 176.870 -0.029 0.000 1.007 89 L CA -1.514 53.301 54.840 -0.043 0.000 0.818 89 L CB 2.226 44.256 42.059 -0.049 0.000 1.284 89 L HN -0.051 nan 8.230 nan 0.000 0.424 90 P HA 0.300 nan 4.420 nan 0.000 0.282 90 P C -0.597 176.696 177.300 -0.012 0.000 1.287 90 P CA -0.543 62.548 63.100 -0.015 0.000 0.792 90 P CB 0.946 32.639 31.700 -0.011 0.000 1.163 91 I N 0.221 120.786 120.570 -0.008 0.000 2.517 91 I HA 0.049 4.201 4.170 -0.030 0.000 0.285 91 I C 0.591 176.706 176.117 -0.002 0.000 1.106 91 I CA -0.038 61.259 61.300 -0.005 0.000 1.402 91 I CB -0.273 37.725 38.000 -0.003 0.000 1.399 91 I HN 0.046 nan 8.210 nan 0.000 0.535 92 L N 8.805 130.028 121.223 -0.000 0.000 2.292 92 L HA 0.425 4.747 4.340 -0.030 0.000 0.284 92 L C -1.740 175.135 176.870 0.008 0.000 1.065 92 L CA -1.886 52.957 54.840 0.005 0.000 0.806 92 L CB 0.495 42.558 42.059 0.006 0.000 1.175 92 L HN 0.429 nan 8.230 nan 0.000 0.431 93 P HA 0.122 nan 4.420 nan 0.000 0.270 93 P C -2.164 175.145 177.300 0.015 0.000 1.223 93 P CA -1.281 61.825 63.100 0.010 0.000 0.785 93 P CB 0.129 31.834 31.700 0.009 0.000 0.923 94 P HA -0.188 nan 4.420 nan 0.000 0.222 94 P C 0.999 178.314 177.300 0.024 0.000 1.142 94 P CA 1.293 64.404 63.100 0.019 0.000 0.788 94 P CB -0.206 31.504 31.700 0.016 0.000 0.767 95 N N -0.008 118.705 118.700 0.022 0.000 2.459 95 N HA -0.026 4.696 4.740 -0.030 0.000 0.181 95 N C 0.176 175.707 175.510 0.035 0.000 1.046 95 N CA 0.445 53.510 53.050 0.025 0.000 0.904 95 N CB -0.394 38.103 38.487 0.016 0.000 0.964 95 N HN 0.020 nan 8.380 nan 0.000 0.444 96 V N 1.888 121.822 119.914 0.035 0.000 2.370 96 V HA 0.246 4.348 4.120 -0.030 0.000 0.279 96 V C 0.149 176.268 176.094 0.042 0.000 1.029 96 V CA -0.870 61.456 62.300 0.042 0.000 0.870 96 V CB 1.537 33.381 31.823 0.035 0.000 0.984 96 V HN 0.059 nan 8.190 nan 0.000 0.451 97 K N 3.786 124.220 120.400 0.056 0.000 2.118 97 K HA 0.557 4.859 4.320 -0.030 0.000 0.267 97 K C -0.452 176.161 176.600 0.020 0.000 0.991 97 K CA -0.593 55.727 56.287 0.055 0.000 0.916 97 K CB 1.892 34.449 32.500 0.095 0.000 1.041 97 K HN 0.611 nan 8.250 nan 0.000 0.455 98 K N 1.937 122.345 120.400 0.013 0.000 2.443 98 K HA 0.290 4.592 4.320 -0.030 0.000 0.252 98 K C -1.106 175.490 176.600 -0.007 0.000 0.933 98 K CA -0.309 55.965 56.287 -0.023 0.000 0.792 98 K CB 1.412 33.903 32.500 -0.016 0.000 1.185 98 K HN 0.539 nan 8.250 nan 0.000 0.425 99 E N 1.389 121.550 120.200 -0.065 0.000 2.367 99 E HA 0.177 4.509 4.350 -0.030 0.000 0.273 99 E C -1.721 174.851 176.600 -0.047 0.000 0.903 99 E CA -1.020 55.378 56.400 -0.002 0.000 0.764 99 E CB 2.018 31.757 29.700 0.065 0.000 1.252 99 E HN 0.480 nan 8.360 nan 0.000 0.446 100 H N 1.209 120.291 119.070 0.019 0.000 2.587 100 H HA 0.333 4.873 4.556 -0.027 0.000 0.325 100 H C -1.532 173.926 175.328 0.216 0.000 1.012 100 H CA -0.620 55.442 56.048 0.023 0.000 1.213 100 H CB 0.544 30.315 29.762 0.015 0.000 1.431 100 H HN 0.300 nan 8.280 nan 0.000 0.492 101 W N 4.590 125.574 121.300 -0.526 0.000 2.394 101 W HA 0.429 5.070 4.660 -0.031 0.000 0.312 101 W C 0.233 176.227 176.519 -0.875 0.000 0.981 101 W CA -1.500 55.548 57.345 -0.496 0.000 1.519 101 W CB 0.774 30.157 29.460 -0.128 0.000 1.304 101 W HN 0.828 nan 8.180 nan 0.000 0.412 102 G N 2.249 110.613 108.800 -0.727 0.000 2.380 102 G HA2 0.501 4.443 3.960 -0.030 0.000 0.262 102 G HA3 0.501 4.443 3.960 -0.030 0.000 0.262 102 G C -1.253 173.188 174.900 -0.766 0.000 1.243 102 G CA 0.032 44.802 45.100 -0.549 0.000 0.865 102 G HN 0.208 nan 8.290 nan 0.000 0.513 103 F N 0.319 120.261 119.950 -0.013 0.000 2.576 103 F HA 0.295 4.793 4.527 -0.049 0.000 0.313 103 F C 0.069 175.857 175.800 -0.020 0.000 1.078 103 F CA -1.094 56.895 58.000 -0.018 0.000 0.921 103 F CB 2.084 41.068 39.000 -0.026 0.000 1.232 103 F HN 0.269 nan 8.300 nan 0.000 0.459 104 D N 0.784 121.268 120.400 0.140 0.000 2.399 104 D HA 0.026 4.648 4.640 -0.030 0.000 0.241 104 D C -0.570 175.738 176.300 0.013 0.000 1.133 104 D CA 0.165 54.194 54.000 0.049 0.000 0.890 104 D CB 0.698 41.506 40.800 0.013 0.000 1.201 104 D HN 0.365 nan 8.370 nan 0.000 0.432 105 D N 1.176 121.564 120.400 -0.019 0.000 2.325 105 D HA 0.103 4.725 4.640 -0.030 0.000 0.251 105 D C -1.639 174.562 176.300 -0.165 0.000 1.196 105 D CA -1.734 52.229 54.000 -0.063 0.000 0.866 105 D CB 1.124 41.910 40.800 -0.023 0.000 1.101 105 D HN 0.068 nan 8.370 nan 0.000 0.476 106 P HA 0.139 nan 4.420 nan 0.000 0.255 106 P C -0.107 176.806 177.300 -0.645 0.000 1.248 106 P CA -0.203 62.499 63.100 -0.663 0.000 0.807 106 P CB 0.156 31.146 31.700 -1.183 0.000 1.150 107 A N 0.915 123.577 122.820 -0.263 0.000 2.545 107 A HA 0.405 4.707 4.320 -0.030 0.000 0.253 107 A C 1.548 179.166 177.584 0.057 0.000 1.074 107 A CA 0.701 52.737 52.037 -0.001 0.000 0.760 107 A CB -1.311 17.715 19.000 0.043 0.000 1.005 107 A HN 0.357 nan 8.150 nan 0.000 0.506 108 G N 2.157 111.066 108.800 0.181 0.000 2.155 108 G HA2 -0.244 3.698 3.960 -0.030 0.000 0.257 108 G HA3 -0.244 3.698 3.960 -0.030 0.000 0.257 108 G C 0.310 175.296 174.900 0.144 0.000 0.983 108 G CA 0.995 46.188 45.100 0.156 0.000 0.676 108 G HN 0.843 nan 8.290 nan 0.000 0.528 109 K N 0.047 120.540 120.400 0.155 0.000 2.416 109 K HA 0.492 4.793 4.320 -0.030 0.000 0.244 109 K C 0.574 177.321 176.600 0.244 0.000 1.044 109 K CA -0.876 55.484 56.287 0.121 0.000 0.972 109 K CB 1.128 33.627 32.500 -0.002 0.000 1.286 109 K HN 0.353 nan 8.250 nan 0.000 0.500 110 E N 0.521 120.832 120.200 0.186 0.000 2.438 110 E HA -0.148 4.184 4.350 -0.030 0.000 0.261 110 E C 0.369 177.194 176.600 0.374 0.000 1.103 110 E CA 0.079 56.620 56.400 0.235 0.000 0.959 110 E CB 0.507 30.296 29.700 0.149 0.000 0.958 110 E HN 0.566 nan 8.360 nan 0.000 0.447 111 W N 2.077 123.482 121.300 0.175 0.000 2.425 111 W HA -0.171 4.506 4.660 0.029 0.000 0.277 111 W C 1.827 178.455 176.519 0.183 0.000 1.231 111 W CA 1.524 58.982 57.345 0.188 0.000 1.248 111 W CB 0.129 29.625 29.460 0.061 0.000 1.117 111 W HN 0.593 nan 8.180 nan 0.000 0.568 112 S N -0.169 115.602 115.700 0.119 0.000 2.447 112 S HA -0.164 4.288 4.470 -0.030 0.000 0.233 112 S C 1.389 175.962 174.600 -0.045 0.000 1.006 112 S CA 1.030 59.235 58.200 0.008 0.000 0.957 112 S CB -0.356 62.878 63.200 0.057 0.000 0.773 112 S HN 0.224 nan 8.310 nan 0.000 0.507 113 E N 0.592 120.781 120.200 -0.018 0.000 2.122 113 E HA 0.116 4.448 4.350 -0.030 0.000 0.190 113 E C 1.495 177.990 176.600 -0.175 0.000 0.977 113 E CA 0.495 56.847 56.400 -0.081 0.000 0.820 113 E CB -0.366 29.287 29.700 -0.079 0.000 0.770 113 E HN 0.631 nan 8.360 nan 0.000 0.462 114 F N 1.946 121.726 119.950 -0.284 0.000 2.146 114 F HA -0.152 4.351 4.527 -0.041 0.000 0.298 114 F C 2.601 178.138 175.800 -0.438 0.000 1.096 114 F CA 1.281 59.035 58.000 -0.409 0.000 1.275 114 F CB 0.007 38.564 39.000 -0.740 0.000 1.008 114 F HN 0.015 nan 8.300 nan 0.000 0.480 115 Q N -0.469 119.139 119.800 -0.319 0.000 2.079 115 Q HA -0.197 4.125 4.340 -0.030 0.000 0.200 115 Q C 2.319 178.252 176.000 -0.112 0.000 0.974 115 Q CA 1.299 56.959 55.803 -0.239 0.000 0.840 115 Q CB -0.266 28.323 28.738 -0.247 0.000 0.898 115 Q HN 0.346 nan 8.270 nan 0.000 0.430 116 R N 0.442 120.881 120.500 -0.100 0.000 2.070 116 R HA -0.138 4.184 4.340 -0.030 0.000 0.233 116 R C 2.136 178.401 176.300 -0.058 0.000 1.137 116 R CA 1.413 57.476 56.100 -0.061 0.000 0.945 116 R CB -0.198 30.074 30.300 -0.046 0.000 0.845 116 R HN 0.093 nan 8.270 nan 0.000 0.430 117 V N 1.578 121.442 119.914 -0.083 0.000 2.343 117 V HA -0.245 3.857 4.120 -0.030 0.000 0.247 117 V C 2.655 178.660 176.094 -0.147 0.000 1.051 117 V CA 2.151 64.395 62.300 -0.093 0.000 1.036 117 V CB -0.755 30.992 31.823 -0.127 0.000 0.654 117 V HN 0.433 nan 8.190 nan 0.000 0.451 118 R N 0.215 120.671 120.500 -0.075 0.000 2.083 118 R HA -0.205 4.117 4.340 -0.030 0.000 0.237 118 R C 1.948 178.302 176.300 0.090 0.000 1.137 118 R CA 2.232 58.370 56.100 0.064 0.000 0.951 118 R CB -0.374 29.986 30.300 0.100 0.000 0.851 118 R HN 0.491 nan 8.270 nan 0.000 0.434 119 D N 0.240 120.632 120.400 -0.013 0.000 2.183 119 D HA -0.104 4.518 4.640 -0.030 0.000 0.203 119 D C 1.668 177.855 176.300 -0.189 0.000 0.969 119 D CA 1.001 54.936 54.000 -0.110 0.000 0.842 119 D CB -0.070 40.691 40.800 -0.064 0.000 0.957 119 D HN 0.440 nan 8.370 nan 0.000 0.484 120 E N 0.140 120.262 120.200 -0.130 0.000 2.106 120 E HA -0.058 4.274 4.350 -0.030 0.000 0.192 120 E C 2.225 178.727 176.600 -0.165 0.000 0.984 120 E CA 0.353 56.725 56.400 -0.046 0.000 0.806 120 E CB 0.073 29.864 29.700 0.153 0.000 0.750 120 E HN 0.289 nan 8.360 nan 0.000 0.458 121 I N 1.249 121.518 120.570 -0.502 0.000 2.315 121 I HA -0.270 3.882 4.170 -0.030 0.000 0.248 121 I C 2.587 178.431 176.117 -0.455 0.000 1.117 121 I CA 1.013 61.922 61.300 -0.651 0.000 1.404 121 I CB -0.195 37.426 38.000 -0.630 0.000 1.071 121 I HN 0.030 nan 8.210 nan 0.000 0.419 122 K N 1.356 121.315 120.400 -0.735 0.000 2.032 122 K HA -0.229 4.073 4.320 -0.030 0.000 0.209 122 K C 2.282 178.549 176.600 -0.554 0.000 1.048 122 K CA 1.588 57.202 56.287 -1.122 0.000 0.927 122 K CB -0.179 31.372 32.500 -1.581 0.000 0.712 122 K HN 0.191 nan 8.250 nan 0.000 0.441 123 L N 0.695 121.690 121.223 -0.381 0.000 2.042 123 L HA -0.181 4.141 4.340 -0.030 0.000 0.210 123 L C 2.345 179.101 176.870 -0.191 0.000 1.076 123 L CA 1.768 56.468 54.840 -0.234 0.000 0.749 123 L CB -0.348 41.614 42.059 -0.161 0.000 0.893 123 L HN 0.283 nan 8.230 nan 0.000 0.432 124 A N -0.356 122.365 122.820 -0.166 0.000 1.933 124 A HA -0.177 4.125 4.320 -0.030 0.000 0.218 124 A C 2.167 179.590 177.584 -0.268 0.000 1.175 124 A CA 1.882 53.767 52.037 -0.254 0.000 0.628 124 A CB -0.782 18.171 19.000 -0.078 0.000 0.814 124 A HN 0.510 nan 8.150 nan 0.000 0.444 125 I N -0.739 119.792 120.570 -0.066 0.000 2.439 125 I HA -0.185 3.967 4.170 -0.030 0.000 0.251 125 I C 2.415 178.579 176.117 0.078 0.000 1.139 125 I CA 1.113 62.491 61.300 0.129 0.000 1.438 125 I CB -0.315 37.778 38.000 0.155 0.000 1.085 125 I HN 0.415 nan 8.210 nan 0.000 0.427 126 E N 0.872 121.037 120.200 -0.058 0.000 2.072 126 E HA -0.254 4.078 4.350 -0.030 0.000 0.191 126 E C 2.116 178.686 176.600 -0.050 0.000 0.985 126 E CA 0.970 57.334 56.400 -0.060 0.000 0.801 126 E CB -0.017 29.612 29.700 -0.119 0.000 0.750 126 E HN 0.328 nan 8.360 nan 0.000 0.452 127 K N 0.385 120.736 120.400 -0.083 0.000 2.097 127 K HA -0.170 4.132 4.320 -0.030 0.000 0.206 127 K C 1.997 178.566 176.600 -0.052 0.000 1.049 127 K CA 0.911 57.144 56.287 -0.092 0.000 0.933 127 K CB -0.135 32.277 32.500 -0.147 0.000 0.717 127 K HN 0.028 nan 8.250 nan 0.000 0.442 128 F N 2.132 121.988 119.950 -0.157 0.000 2.134 128 F HA -0.148 4.359 4.527 -0.033 0.000 0.299 128 F C 2.148 177.945 175.800 -0.005 0.000 1.097 128 F CA 1.625 59.586 58.000 -0.064 0.000 1.264 128 F CB -0.207 38.818 39.000 0.042 0.000 1.001 128 F HN -0.087 nan 8.300 nan 0.000 0.479 129 K N 0.369 120.692 120.400 -0.128 0.000 2.103 129 K HA -0.131 4.170 4.320 -0.030 0.000 0.207 129 K C 1.633 178.149 176.600 -0.141 0.000 1.048 129 K CA 1.501 57.703 56.287 -0.143 0.000 0.930 129 K CB -0.321 32.183 32.500 0.008 0.000 0.716 129 K HN 0.374 nan 8.250 nan 0.000 0.444 130 L N 1.337 122.493 121.223 -0.112 0.000 2.653 130 L HA 0.122 4.444 4.340 -0.030 0.000 0.232 130 L C 0.859 177.674 176.870 -0.092 0.000 1.169 130 L CA -0.274 54.517 54.840 -0.081 0.000 0.951 130 L CB -0.112 41.914 42.059 -0.055 0.000 1.181 130 L HN 0.098 nan 8.230 nan 0.000 0.460 131 R N 0.000 120.411 120.500 -0.148 0.000 2.786 131 R HA 0.000 4.322 4.340 -0.030 0.000 0.208 131 R CA 0.000 56.034 56.100 -0.110 0.000 0.921 131 R CB 0.000 30.207 30.300 -0.155 0.000 0.687 131 R HN 0.000 nan 8.270 nan 0.000 0.535