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 1e5z_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.531 177.584 -0.089 0.000 1.274 1 A CA 0.000 51.991 52.037 -0.076 0.000 0.836 1 A CB 0.000 18.957 19.000 -0.072 0.000 0.831 2 E N 0.280 120.432 120.200 -0.079 0.000 2.614 2 E HA 0.196 4.546 4.350 -0.001 0.000 0.245 2 E C -0.110 176.407 176.600 -0.138 0.000 1.039 2 E CA 0.706 57.061 56.400 -0.075 0.000 0.948 2 E CB -0.516 29.145 29.700 -0.064 0.000 0.937 2 E HN 1.024 nan 8.360 nan 0.000 0.498 3 c N 3.296 121.830 118.600 -0.111 0.000 4.259 3 c HA -0.200 4.369 4.570 -0.001 0.000 0.294 3 c C 0.194 173.847 174.090 -0.729 0.000 1.459 3 c CA 0.912 57.121 56.329 -0.201 0.000 2.016 3 c CB -3.256 39.171 42.510 -0.138 0.000 1.274 3 c HN 0.753 nan 8.230 nan 0.000 0.792 4 S N -2.427 112.818 115.700 -0.758 0.000 2.565 4 S HA 0.810 5.280 4.470 -0.001 0.000 0.269 4 S C -1.125 173.132 174.600 -0.572 0.000 1.153 4 S CA -0.324 57.334 58.200 -0.903 0.000 0.835 4 S CB 2.227 65.128 63.200 -0.498 0.000 1.122 4 S HN 1.297 nan 8.310 nan 0.000 0.462 5 V N 0.752 120.386 119.914 -0.467 0.000 2.888 5 V HA 0.652 4.772 4.120 -0.001 0.000 0.309 5 V C -2.016 173.933 176.094 -0.242 0.000 1.114 5 V CA -0.554 61.618 62.300 -0.214 0.000 0.940 5 V CB 2.219 34.021 31.823 -0.034 0.000 1.021 5 V HN 1.038 nan 8.190 nan 0.000 0.426 6 D N 4.853 125.152 120.400 -0.168 0.000 2.217 6 D HA 0.636 5.276 4.640 -0.001 0.000 0.243 6 D C -0.636 175.588 176.300 -0.127 0.000 1.054 6 D CA 0.297 54.208 54.000 -0.149 0.000 0.838 6 D CB 2.087 42.826 40.800 -0.101 0.000 1.162 6 D HN 0.680 nan 8.370 nan 0.000 0.472 7 I N 0.715 121.203 120.570 -0.137 0.000 2.802 7 I HA 0.342 4.511 4.170 -0.001 0.000 0.298 7 I C -1.581 174.537 176.117 0.002 0.000 1.176 7 I CA -0.547 60.697 61.300 -0.093 0.000 1.025 7 I CB 1.794 39.648 38.000 -0.244 0.000 1.243 7 I HN 0.154 nan 8.210 nan 0.000 0.424 8 Q N 4.137 123.987 119.800 0.084 0.000 2.375 8 Q HA 0.639 4.979 4.340 -0.001 0.000 0.271 8 Q C -0.755 175.349 176.000 0.173 0.000 1.074 8 Q CA -0.906 54.965 55.803 0.114 0.000 0.808 8 Q CB 2.386 31.170 28.738 0.078 0.000 1.327 8 Q HN 0.816 nan 8.270 nan 0.000 0.441 9 G N 1.675 110.520 108.800 0.074 0.000 2.416 9 G HA2 0.480 4.439 3.960 -0.001 0.000 0.324 9 G HA3 0.480 4.439 3.960 -0.001 0.000 0.324 9 G C -0.766 173.965 174.900 -0.281 0.000 1.194 9 G CA -0.423 44.522 45.100 -0.260 0.000 0.922 9 G HN 0.633 nan 8.290 nan 0.000 0.467 10 N N 0.311 118.873 118.700 -0.229 0.000 2.741 10 N HA 0.302 5.042 4.740 -0.001 0.000 0.310 10 N C 0.018 175.587 175.510 0.098 0.000 1.295 10 N CA -1.013 52.025 53.050 -0.020 0.000 0.893 10 N CB 0.974 39.463 38.487 0.003 0.000 1.247 10 N HN 0.147 nan 8.380 nan 0.000 0.596 11 D N -1.128 119.354 120.400 0.136 0.000 2.363 11 D HA -0.016 4.624 4.640 -0.001 0.000 0.226 11 D C 0.113 176.431 176.300 0.031 0.000 1.020 11 D CA 0.813 54.886 54.000 0.121 0.000 0.892 11 D CB 0.002 40.862 40.800 0.101 0.000 0.900 11 D HN 0.445 nan 8.370 nan 0.000 0.531 12 Q N -0.618 119.175 119.800 -0.011 0.000 2.204 12 Q HA 0.303 4.643 4.340 -0.001 0.000 0.209 12 Q C 0.297 176.225 176.000 -0.120 0.000 0.861 12 Q CA -0.247 55.524 55.803 -0.052 0.000 0.971 12 Q CB -0.021 28.694 28.738 -0.038 0.000 1.095 12 Q HN 0.125 nan 8.270 nan 0.000 0.486 13 M N 0.449 119.952 119.600 -0.162 0.000 2.298 13 M HA -0.303 4.177 4.480 -0.001 0.000 0.196 13 M C -1.040 175.063 176.300 -0.328 0.000 0.531 13 M CA 0.885 55.999 55.300 -0.309 0.000 0.459 13 M CB -1.525 30.818 32.600 -0.428 0.000 1.279 13 M HN 0.254 nan 8.290 nan 0.000 0.915 14 Q N -0.481 119.125 119.800 -0.324 0.000 2.372 14 Q HA 0.695 5.035 4.340 -0.001 0.000 0.273 14 Q C -0.935 174.923 176.000 -0.237 0.000 1.078 14 Q CA -0.792 54.872 55.803 -0.231 0.000 0.806 14 Q CB 2.090 30.774 28.738 -0.091 0.000 1.332 14 Q HN 0.184 nan 8.270 nan 0.000 0.435 15 F N 1.841 121.772 119.950 -0.032 0.000 2.377 15 F HA 0.163 4.690 4.527 -0.001 0.000 0.328 15 F C 1.468 177.298 175.800 0.051 0.000 1.094 15 F CA -0.918 57.102 58.000 0.033 0.000 1.093 15 F CB 0.730 39.854 39.000 0.206 0.000 1.214 15 F HN 0.592 nan 8.300 nan 0.000 0.518 16 N N -0.490 118.368 118.700 0.264 0.000 2.461 16 N HA -0.032 4.707 4.740 -0.001 0.000 0.188 16 N C 0.002 175.607 175.510 0.157 0.000 1.134 16 N CA 0.339 53.483 53.050 0.155 0.000 0.878 16 N CB 0.151 38.697 38.487 0.099 0.000 0.972 16 N HN 0.512 nan 8.380 nan 0.000 0.456 17 T N -0.051 114.638 114.554 0.226 0.000 2.868 17 T HA 0.377 4.727 4.350 -0.001 0.000 0.306 17 T C -0.817 174.111 174.700 0.379 0.000 1.224 17 T CA -0.703 61.531 62.100 0.224 0.000 1.012 17 T CB 1.041 69.999 68.868 0.149 0.000 1.221 17 T HN 0.296 nan 8.240 nan 0.000 0.499 18 N N 1.180 120.072 118.700 0.320 0.000 2.160 18 N HA 0.495 5.235 4.740 -0.001 0.000 0.226 18 N C -0.579 175.098 175.510 0.279 0.000 1.256 18 N CA -0.218 53.008 53.050 0.294 0.000 0.890 18 N CB 1.102 39.674 38.487 0.141 0.000 1.116 18 N HN 0.650 nan 8.380 nan 0.000 0.517 19 A N 0.466 123.496 122.820 0.351 0.000 2.465 19 A HA 0.656 4.976 4.320 -0.001 0.000 0.292 19 A C -1.490 176.265 177.584 0.285 0.000 1.041 19 A CA -0.623 51.591 52.037 0.296 0.000 0.718 19 A CB 0.838 19.933 19.000 0.159 0.000 1.266 19 A HN 0.197 nan 8.150 nan 0.000 0.403 20 I N 1.976 122.734 120.570 0.313 0.000 2.433 20 I HA 0.450 4.619 4.170 -0.001 0.000 0.292 20 I C -0.164 176.003 176.117 0.083 0.000 1.001 20 I CA -0.400 60.993 61.300 0.154 0.000 1.119 20 I CB 2.515 40.562 38.000 0.079 0.000 1.289 20 I HN 0.586 nan 8.210 nan 0.000 0.438 21 T N 5.334 119.910 114.554 0.037 0.000 2.824 21 T HA 0.531 4.881 4.350 -0.001 0.000 0.280 21 T C -0.287 174.353 174.700 -0.101 0.000 0.995 21 T CA -0.493 61.606 62.100 -0.001 0.000 1.009 21 T CB 2.010 70.900 68.868 0.037 0.000 0.955 21 T HN 0.172 nan 8.240 nan 0.000 0.452 22 V N 2.820 122.630 119.914 -0.173 0.000 2.495 22 V HA 0.366 4.486 4.120 -0.001 0.000 0.298 22 V C -0.136 175.922 176.094 -0.059 0.000 1.031 22 V CA -0.927 61.217 62.300 -0.260 0.000 0.871 22 V CB 1.913 33.452 31.823 -0.473 0.000 0.988 22 V HN 0.849 nan 8.190 nan 0.000 0.432 23 D N 3.141 123.551 120.400 0.017 0.000 2.304 23 D HA 0.214 4.854 4.640 -0.001 0.000 0.250 23 D C 1.081 177.388 176.300 0.012 0.000 1.107 23 D CA -0.129 53.885 54.000 0.023 0.000 0.885 23 D CB 1.375 42.199 40.800 0.039 0.000 1.192 23 D HN 0.454 nan 8.370 nan 0.000 0.436 24 K N 1.022 121.428 120.400 0.010 0.000 2.160 24 K HA -0.133 4.186 4.320 -0.001 0.000 0.206 24 K C 1.579 178.183 176.600 0.007 0.000 1.047 24 K CA 1.502 57.794 56.287 0.009 0.000 0.930 24 K CB -0.037 32.472 32.500 0.015 0.000 0.720 24 K HN 0.483 nan 8.250 nan 0.000 0.450 25 S N -0.064 115.640 115.700 0.008 0.000 2.607 25 S HA 0.008 4.477 4.470 -0.001 0.000 0.224 25 S C 0.789 175.387 174.600 -0.003 0.000 0.969 25 S CA -0.202 57.999 58.200 0.003 0.000 0.927 25 S CB -0.480 62.722 63.200 0.003 0.000 0.772 25 S HN 0.143 nan 8.310 nan 0.000 0.533 26 c N 3.003 121.604 118.600 0.002 0.000 2.576 26 c HA 0.365 4.935 4.570 -0.001 0.000 0.401 26 c C 1.622 175.695 174.090 -0.027 0.000 1.314 26 c CA -0.562 55.762 56.329 -0.007 0.000 1.855 26 c CB 0.251 42.780 42.510 0.031 0.000 2.537 26 c HN 0.438 nan 8.230 nan 0.000 0.578 27 K N 1.171 121.547 120.400 -0.039 0.000 2.217 27 K HA -0.059 4.261 4.320 -0.001 0.000 0.202 27 K C 0.927 177.483 176.600 -0.073 0.000 1.051 27 K CA 1.176 57.438 56.287 -0.043 0.000 0.952 27 K CB -0.047 32.430 32.500 -0.038 0.000 0.736 27 K HN 0.915 nan 8.250 nan 0.000 0.453 28 Q N -1.832 117.904 119.800 -0.105 0.000 2.565 28 Q HA 0.474 4.813 4.340 -0.001 0.000 0.294 28 Q C -1.353 174.522 176.000 -0.209 0.000 1.005 28 Q CA -1.030 54.661 55.803 -0.187 0.000 0.771 28 Q CB 1.405 30.048 28.738 -0.159 0.000 1.486 28 Q HN -0.045 nan 8.270 nan 0.000 0.422 29 F N 0.350 119.938 119.950 -0.604 0.000 2.569 29 F HA 0.583 5.110 4.527 -0.000 0.000 0.312 29 F C -1.375 174.144 175.800 -0.468 0.000 1.109 29 F CA -0.248 57.419 58.000 -0.554 0.000 0.919 29 F CB 2.698 41.283 39.000 -0.692 0.000 1.211 29 F HN 0.614 nan 8.300 nan 0.000 0.446 30 T N 5.123 119.201 114.554 -0.792 0.000 2.807 30 T HA 0.596 4.946 4.350 -0.001 0.000 0.279 30 T C -1.099 173.264 174.700 -0.562 0.000 0.993 30 T CA -0.564 61.240 62.100 -0.493 0.000 0.970 30 T CB 1.599 70.236 68.868 -0.386 0.000 0.950 30 T HN 0.335 nan 8.240 nan 0.000 0.441 31 V N 4.608 124.290 119.914 -0.387 0.000 2.417 31 V HA 0.449 4.568 4.120 -0.001 0.000 0.291 31 V C -0.291 175.561 176.094 -0.404 0.000 1.024 31 V CA -0.983 61.003 62.300 -0.522 0.000 0.861 31 V CB 1.528 32.739 31.823 -1.021 0.000 0.985 31 V HN 0.795 nan 8.190 nan 0.000 0.436 32 N N 4.419 122.919 118.700 -0.333 0.000 2.518 32 N HA 0.411 5.151 4.740 -0.001 0.000 0.254 32 N C -1.038 174.364 175.510 -0.181 0.000 0.979 32 N CA -0.445 52.477 53.050 -0.213 0.000 0.930 32 N CB 2.483 40.870 38.487 -0.166 0.000 1.152 32 N HN 0.505 nan 8.380 nan 0.000 0.505 33 L N 2.428 123.574 121.223 -0.128 0.000 2.289 33 L HA 0.486 4.825 4.340 -0.001 0.000 0.285 33 L C 0.075 176.969 176.870 0.039 0.000 1.049 33 L CA -0.099 54.718 54.840 -0.039 0.000 0.804 33 L CB 0.965 43.040 42.059 0.026 0.000 1.195 33 L HN 0.519 nan 8.230 nan 0.000 0.428 34 S N 2.745 118.490 115.700 0.075 0.000 2.632 34 S HA 0.549 5.019 4.470 -0.001 0.000 0.289 34 S C -0.946 173.770 174.600 0.194 0.000 1.115 34 S CA -0.714 57.556 58.200 0.115 0.000 0.889 34 S CB 1.500 64.745 63.200 0.075 0.000 1.116 34 S HN 0.733 nan 8.310 nan 0.000 0.486 35 H N 2.305 121.438 119.070 0.104 0.000 2.791 35 H HA 0.440 4.995 4.556 -0.000 0.000 0.272 35 H C -2.526 172.851 175.328 0.082 0.000 1.188 35 H CA -2.234 53.893 56.048 0.132 0.000 1.436 35 H CB 1.574 31.413 29.762 0.129 0.000 1.467 35 H HN 0.461 nan 8.280 nan 0.000 0.500 36 P HA 0.142 nan 4.420 nan 0.000 0.255 36 P C 0.589 178.004 177.300 0.191 0.000 1.427 36 P CA 0.121 63.327 63.100 0.177 0.000 0.863 36 P CB 0.147 31.916 31.700 0.116 0.000 1.444 37 G N 0.544 109.536 108.800 0.321 0.000 2.613 37 G HA2 0.254 4.213 3.960 -0.001 0.000 0.303 37 G HA3 0.254 4.213 3.960 -0.001 0.000 0.303 37 G C 0.200 175.108 174.900 0.012 0.000 1.312 37 G CA -0.611 44.607 45.100 0.196 0.000 1.036 37 G HN 0.015 nan 8.290 nan 0.000 0.513 38 N N -1.499 117.199 118.700 -0.004 0.000 2.184 38 N HA 0.219 4.958 4.740 -0.001 0.000 0.206 38 N C 0.073 175.538 175.510 -0.075 0.000 1.151 38 N CA -0.198 52.822 53.050 -0.049 0.000 0.878 38 N CB 0.654 39.131 38.487 -0.017 0.000 1.014 38 N HN 0.183 nan 8.380 nan 0.000 0.512 39 L N 2.213 123.390 121.223 -0.077 0.000 2.375 39 L HA 0.417 4.756 4.340 -0.001 0.000 0.271 39 L C -1.894 174.888 176.870 -0.147 0.000 1.107 39 L CA -1.913 52.882 54.840 -0.074 0.000 0.806 39 L CB 0.685 42.729 42.059 -0.024 0.000 1.146 39 L HN -0.068 nan 8.230 nan 0.000 0.447 40 P HA 0.012 nan 4.420 nan 0.000 0.274 40 P C -0.048 177.201 177.300 -0.085 0.000 1.237 40 P CA -0.467 62.582 63.100 -0.086 0.000 0.793 40 P CB 1.032 32.712 31.700 -0.034 0.000 0.977 41 K N 1.862 122.232 120.400 -0.051 0.000 2.074 41 K HA -0.193 4.127 4.320 -0.001 0.000 0.209 41 K C 1.652 178.306 176.600 0.090 0.000 1.048 41 K CA 1.991 58.277 56.287 -0.001 0.000 0.926 41 K CB -0.395 32.137 32.500 0.053 0.000 0.713 41 K HN 0.518 nan 8.250 nan 0.000 0.444 42 N N 0.187 118.968 118.700 0.135 0.000 2.453 42 N HA -0.111 4.628 4.740 -0.001 0.000 0.183 42 N C 1.515 177.207 175.510 0.303 0.000 1.041 42 N CA 0.972 54.180 53.050 0.263 0.000 0.900 42 N CB 0.045 38.633 38.487 0.169 0.000 0.961 42 N HN 0.069 nan 8.380 nan 0.000 0.443 43 V N -0.312 119.646 119.914 0.073 0.000 3.048 43 V HA 0.199 4.319 4.120 -0.001 0.000 0.241 43 V C 0.935 176.870 176.094 -0.264 0.000 1.129 43 V CA 0.733 63.045 62.300 0.019 0.000 1.128 43 V CB -0.016 31.817 31.823 0.016 0.000 0.849 43 V HN 0.256 nan 8.190 nan 0.000 0.475 44 M N 0.581 119.927 119.600 -0.424 0.000 4.045 44 M HA 0.494 4.974 4.480 -0.001 0.000 0.498 44 M C 0.132 176.035 176.300 -0.661 0.000 1.896 44 M CA -0.288 54.724 55.300 -0.479 0.000 0.626 44 M CB 0.400 32.919 32.600 -0.135 0.000 1.458 44 M HN 0.122 nan 8.290 nan 0.000 0.556 45 G N 0.692 109.005 108.800 -0.811 0.000 2.406 45 G HA2 0.461 4.421 3.960 -0.001 0.000 0.251 45 G HA3 0.461 4.421 3.960 -0.001 0.000 0.251 45 G C -0.850 173.855 174.900 -0.325 0.000 1.271 45 G CA -0.083 44.811 45.100 -0.343 0.000 0.859 45 G HN 0.570 nan 8.290 nan 0.000 0.540 46 H N 0.837 119.981 119.070 0.122 0.000 2.622 46 H HA 0.468 5.024 4.556 -0.000 0.000 0.363 46 H C -0.062 175.419 175.328 0.254 0.000 1.151 46 H CA -0.821 55.316 56.048 0.147 0.000 1.184 46 H CB 2.377 32.164 29.762 0.042 0.000 1.643 46 H HN 0.709 nan 8.280 nan 0.000 0.531 47 N N 0.226 119.198 118.700 0.453 0.000 2.647 47 N HA 0.192 4.931 4.740 -0.001 0.000 0.266 47 N C -1.725 174.097 175.510 0.519 0.000 1.373 47 N CA -0.977 52.323 53.050 0.417 0.000 0.807 47 N CB 1.717 40.404 38.487 0.334 0.000 1.513 47 N HN 0.640 nan 8.380 nan 0.000 0.505 48 W N 1.090 122.514 121.300 0.207 0.000 2.475 48 W HA 0.706 5.366 4.660 -0.000 0.000 0.320 48 W C -1.843 174.668 176.519 -0.013 0.000 1.022 48 W CA -0.506 56.896 57.345 0.095 0.000 1.240 48 W CB 1.156 30.587 29.460 -0.049 0.000 1.328 48 W HN 0.366 nan 8.180 nan 0.000 0.439 49 V N 7.560 127.162 119.914 -0.520 0.000 2.656 49 V HA 0.503 4.623 4.120 -0.001 0.000 0.307 49 V C -0.973 174.418 176.094 -1.172 0.000 1.051 49 V CA -1.034 60.874 62.300 -0.653 0.000 0.893 49 V CB 1.537 32.956 31.823 -0.672 0.000 0.999 49 V HN 0.435 nan 8.190 nan 0.000 0.426 50 L N 4.801 125.548 121.223 -0.794 0.000 2.341 50 L HA 0.938 5.278 4.340 -0.001 0.000 0.278 50 L C -0.015 176.711 176.870 -0.241 0.000 1.005 50 L CA 0.538 54.999 54.840 -0.631 0.000 0.818 50 L CB 1.951 43.632 42.059 -0.629 0.000 1.259 50 L HN 0.917 nan 8.230 nan 0.000 0.418 51 S N 1.001 116.707 115.700 0.010 0.000 2.705 51 S HA 0.709 5.178 4.470 -0.001 0.000 0.280 51 S C -0.318 174.429 174.600 0.245 0.000 1.174 51 S CA -0.177 58.115 58.200 0.154 0.000 0.823 51 S CB 0.956 64.300 63.200 0.240 0.000 1.162 51 S HN 0.898 nan 8.310 nan 0.000 0.487 52 T N -1.241 113.423 114.554 0.183 0.000 2.802 52 T HA 0.570 4.919 4.350 -0.001 0.000 0.305 52 T C 1.578 176.278 174.700 0.001 0.000 1.053 52 T CA -0.177 61.936 62.100 0.023 0.000 1.058 52 T CB 0.350 69.177 68.868 -0.068 0.000 0.988 52 T HN 1.310 nan 8.240 nan 0.000 0.539 53 A N 1.283 124.056 122.820 -0.080 0.000 1.969 53 A HA 0.222 4.541 4.320 -0.001 0.000 0.218 53 A C 2.633 180.168 177.584 -0.081 0.000 1.169 53 A CA 1.526 53.519 52.037 -0.073 0.000 0.635 53 A CB -1.454 17.489 19.000 -0.093 0.000 0.810 53 A HN 1.232 nan 8.150 nan 0.000 0.445 54 A N -0.187 122.586 122.820 -0.078 0.000 1.972 54 A HA -0.148 4.172 4.320 -0.001 0.000 0.219 54 A C 1.574 179.126 177.584 -0.053 0.000 1.169 54 A CA 1.802 53.800 52.037 -0.065 0.000 0.635 54 A CB -0.354 18.611 19.000 -0.059 0.000 0.810 54 A HN 0.432 nan 8.150 nan 0.000 0.446 55 D N -1.275 119.107 120.400 -0.030 0.000 2.354 55 D HA 0.023 4.662 4.640 -0.001 0.000 0.209 55 D C 1.697 177.977 176.300 -0.033 0.000 1.015 55 D CA 0.506 54.499 54.000 -0.012 0.000 0.867 55 D CB -0.141 40.678 40.800 0.032 0.000 0.933 55 D HN 0.567 nan 8.370 nan 0.000 0.520 56 M N 0.543 120.083 119.600 -0.100 0.000 2.073 56 M HA -0.322 4.158 4.480 -0.001 0.000 0.258 56 M C 2.118 178.213 176.300 -0.341 0.000 1.070 56 M CA 1.728 56.826 55.300 -0.337 0.000 1.103 56 M CB 0.125 32.400 32.600 -0.541 0.000 1.321 56 M HN -0.173 nan 8.290 nan 0.000 0.405 57 Q N 0.215 119.877 119.800 -0.230 0.000 2.084 57 Q HA -0.080 4.259 4.340 -0.001 0.000 0.202 57 Q C 1.894 177.830 176.000 -0.107 0.000 0.978 57 Q CA 2.467 58.166 55.803 -0.173 0.000 0.844 57 Q CB -1.077 27.585 28.738 -0.125 0.000 0.898 57 Q HN 0.660 nan 8.270 nan 0.000 0.426 58 G N -0.454 108.303 108.800 -0.072 0.000 2.421 58 G HA2 -0.215 3.745 3.960 -0.001 0.000 0.216 58 G HA3 -0.215 3.745 3.960 -0.001 0.000 0.216 58 G C 1.478 176.371 174.900 -0.012 0.000 1.171 58 G CA 1.058 46.138 45.100 -0.034 0.000 0.775 58 G HN 0.312 nan 8.290 nan 0.000 0.543 59 V N 0.408 120.327 119.914 0.008 0.000 2.343 59 V HA -0.179 3.941 4.120 -0.001 0.000 0.247 59 V C 3.031 179.174 176.094 0.081 0.000 1.051 59 V CA 1.553 63.901 62.300 0.079 0.000 1.036 59 V CB -0.359 31.595 31.823 0.218 0.000 0.654 59 V HN 0.254 nan 8.190 nan 0.000 0.451 60 V N -0.304 119.611 119.914 0.002 0.000 2.270 60 V HA -0.263 3.857 4.120 -0.001 0.000 0.245 60 V C 2.571 178.662 176.094 -0.006 0.000 1.043 60 V CA 2.659 64.956 62.300 -0.005 0.000 1.014 60 V CB -0.977 30.767 31.823 -0.132 0.000 0.645 60 V HN 0.604 nan 8.190 nan 0.000 0.447 61 T N -0.244 114.294 114.554 -0.028 0.000 2.684 61 T HA -0.200 4.149 4.350 -0.001 0.000 0.267 61 T C 1.629 176.331 174.700 0.004 0.000 1.036 61 T CA 1.791 63.880 62.100 -0.019 0.000 1.148 61 T CB -0.396 68.456 68.868 -0.027 0.000 0.863 61 T HN 0.461 nan 8.240 nan 0.000 0.436 62 D N 0.627 121.034 120.400 0.011 0.000 2.269 62 D HA 0.028 4.668 4.640 -0.001 0.000 0.208 62 D C 2.285 178.607 176.300 0.037 0.000 0.963 62 D CA 0.808 54.819 54.000 0.018 0.000 0.864 62 D CB -0.645 40.163 40.800 0.013 0.000 0.936 62 D HN 0.482 nan 8.370 nan 0.000 0.505 63 G N 0.932 109.768 108.800 0.060 0.000 2.402 63 G HA2 -0.256 3.704 3.960 -0.001 0.000 0.216 63 G HA3 -0.256 3.704 3.960 -0.001 0.000 0.216 63 G C 1.580 176.587 174.900 0.179 0.000 1.162 63 G CA 0.602 45.763 45.100 0.102 0.000 0.777 63 G HN 0.206 nan 8.290 nan 0.000 0.539 64 M N 0.982 120.656 119.600 0.123 0.000 2.106 64 M HA -0.053 4.427 4.480 -0.001 0.000 0.259 64 M C 2.595 178.998 176.300 0.172 0.000 1.068 64 M CA 1.929 57.297 55.300 0.112 0.000 1.100 64 M CB -0.070 32.519 32.600 -0.020 0.000 1.351 64 M HN 0.264 nan 8.290 nan 0.000 0.404 65 A N -1.244 121.625 122.820 0.082 0.000 2.168 65 A HA -0.016 4.303 4.320 -0.001 0.000 0.215 65 A C 1.968 179.564 177.584 0.021 0.000 1.152 65 A CA 1.447 53.511 52.037 0.045 0.000 0.716 65 A CB -0.492 18.519 19.000 0.018 0.000 0.794 65 A HN 0.579 nan 8.150 nan 0.000 0.465 66 S N -0.994 114.713 115.700 0.012 0.000 2.470 66 S HA 0.399 4.869 4.470 -0.001 0.000 0.225 66 S C 1.077 175.575 174.600 -0.170 0.000 1.006 66 S CA 0.750 58.912 58.200 -0.064 0.000 0.934 66 S CB -0.207 62.957 63.200 -0.060 0.000 0.778 66 S HN 1.632 nan 8.310 nan 0.000 0.517 67 G N 0.793 109.416 108.800 -0.295 0.000 2.663 67 G HA2 -0.118 3.841 3.960 -0.001 0.000 0.686 67 G HA3 -0.118 3.841 3.960 -0.001 0.000 0.686 67 G C 0.008 174.251 174.900 -1.095 0.000 1.288 67 G CA -0.292 44.508 45.100 -0.499 0.000 0.836 67 G HN 0.213 nan 8.290 nan 0.000 0.584 68 L N 0.568 121.270 121.223 -0.868 0.000 2.093 68 L HA 0.069 4.409 4.340 -0.001 0.000 0.208 68 L C 2.696 179.363 176.870 -0.337 0.000 1.085 68 L CA 3.025 57.470 54.840 -0.658 0.000 0.755 68 L CB -0.568 41.414 42.059 -0.129 0.000 0.904 68 L HN 0.816 nan 8.230 nan 0.000 0.435 69 D N -1.525 118.734 120.400 -0.234 0.000 2.310 69 D HA -0.190 4.449 4.640 -0.001 0.000 0.212 69 D C 1.119 177.345 176.300 -0.124 0.000 0.965 69 D CA 0.730 54.653 54.000 -0.129 0.000 0.879 69 D CB -0.235 40.512 40.800 -0.089 0.000 0.921 69 D HN 0.288 nan 8.370 nan 0.000 0.510 70 K N 0.478 120.762 120.400 -0.193 0.000 2.397 70 K HA 0.040 4.359 4.320 -0.001 0.000 0.202 70 K C -0.282 176.245 176.600 -0.121 0.000 1.022 70 K CA -0.213 55.992 56.287 -0.137 0.000 1.141 70 K CB 0.251 32.668 32.500 -0.139 0.000 0.857 70 K HN -0.076 nan 8.250 nan 0.000 0.514 71 D N 0.342 120.663 120.400 -0.131 0.000 2.837 71 D HA -0.212 4.427 4.640 -0.001 0.000 0.230 71 D C -0.740 175.612 176.300 0.086 0.000 1.152 71 D CA 0.562 54.566 54.000 0.007 0.000 0.736 71 D CB -1.886 38.962 40.800 0.080 0.000 1.084 71 D HN 0.269 nan 8.370 nan 0.000 0.429 72 Y N -2.257 118.039 120.300 -0.007 0.000 3.054 72 Y HA -0.267 4.282 4.550 -0.001 0.000 0.210 72 Y C 0.526 176.417 175.900 -0.015 0.000 1.212 72 Y CA 0.640 58.718 58.100 -0.035 0.000 1.118 72 Y CB -1.246 37.167 38.460 -0.078 0.000 1.292 72 Y HN 0.366 nan 8.280 nan 0.000 0.533 73 L N 0.239 121.480 121.223 0.030 0.000 2.436 73 L HA 0.341 4.681 4.340 -0.001 0.000 0.268 73 L C 0.123 176.969 176.870 -0.040 0.000 0.974 73 L CA -1.125 53.706 54.840 -0.014 0.000 0.826 73 L CB 1.953 43.940 42.059 -0.119 0.000 1.291 73 L HN 0.018 nan 8.230 nan 0.000 0.406 74 K N 4.139 124.525 120.400 -0.023 0.000 2.416 74 K HA 0.206 4.526 4.320 -0.001 0.000 0.283 74 K C -2.325 174.252 176.600 -0.037 0.000 1.037 74 K CA -1.223 55.050 56.287 -0.023 0.000 0.995 74 K CB 0.816 33.312 32.500 -0.006 0.000 0.938 74 K HN 0.180 nan 8.250 nan 0.000 0.475 75 P HA -0.030 nan 4.420 nan 0.000 0.263 75 P C -1.113 176.182 177.300 -0.008 0.000 1.195 75 P CA 0.358 63.446 63.100 -0.020 0.000 0.762 75 P CB 0.357 32.050 31.700 -0.012 0.000 0.799 76 D N 0.275 120.676 120.400 0.002 0.000 2.708 76 D HA -0.188 4.452 4.640 -0.001 0.000 0.236 76 D C -0.116 176.192 176.300 0.013 0.000 1.146 76 D CA 1.033 55.044 54.000 0.018 0.000 0.662 76 D CB -0.741 40.072 40.800 0.022 0.000 1.059 76 D HN 0.457 nan 8.370 nan 0.000 0.428 77 D N 0.117 120.517 120.400 0.000 0.000 2.382 77 D HA 0.063 4.703 4.640 -0.001 0.000 0.259 77 D C 1.275 177.587 176.300 0.021 0.000 1.224 77 D CA 0.247 54.250 54.000 0.006 0.000 0.894 77 D CB 0.850 41.648 40.800 -0.004 0.000 1.127 77 D HN 0.138 nan 8.370 nan 0.000 0.487 78 S N 4.101 119.816 115.700 0.025 0.000 2.447 78 S HA -0.146 4.324 4.470 -0.001 0.000 0.233 78 S C 1.615 176.238 174.600 0.038 0.000 1.006 78 S CA 0.570 58.789 58.200 0.032 0.000 0.957 78 S CB 0.025 63.242 63.200 0.028 0.000 0.773 78 S HN 0.527 nan 8.310 nan 0.000 0.507 79 R N 0.788 121.311 120.500 0.039 0.000 2.236 79 R HA 0.186 4.526 4.340 -0.001 0.000 0.208 79 R C -0.240 176.094 176.300 0.056 0.000 1.036 79 R CA 0.187 56.317 56.100 0.050 0.000 1.001 79 R CB -0.152 30.179 30.300 0.052 0.000 0.896 79 R HN 0.255 nan 8.270 nan 0.000 0.464 80 V N 2.023 121.962 119.914 0.043 0.000 2.427 80 V HA 0.052 4.171 4.120 -0.001 0.000 0.268 80 V C 1.440 177.548 176.094 0.023 0.000 1.046 80 V CA 0.097 62.413 62.300 0.027 0.000 0.970 80 V CB 1.084 32.916 31.823 0.015 0.000 1.001 80 V HN 0.194 nan 8.190 nan 0.000 0.476 81 I N 3.514 124.064 120.570 -0.032 0.000 2.333 81 I HA 0.159 4.329 4.170 -0.001 0.000 0.246 81 I C 1.092 177.146 176.117 -0.105 0.000 1.106 81 I CA 1.262 62.514 61.300 -0.081 0.000 1.411 81 I CB 0.103 37.994 38.000 -0.181 0.000 1.082 81 I HN 0.721 nan 8.210 nan 0.000 0.420 82 A N -0.148 122.604 122.820 -0.114 0.000 2.605 82 A HA 0.668 4.987 4.320 -0.001 0.000 0.294 82 A C -1.326 176.336 177.584 0.130 0.000 1.062 82 A CA -0.477 51.550 52.037 -0.016 0.000 0.682 82 A CB 0.885 19.795 19.000 -0.150 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.410 83 H N -1.463 117.676 119.070 0.114 0.000 3.042 83 H HA 0.805 5.361 4.556 -0.001 0.000 0.346 83 H C -0.254 175.183 175.328 0.180 0.000 1.294 83 H CA -0.148 55.992 56.048 0.154 0.000 1.141 83 H CB 1.027 30.823 29.762 0.057 0.000 1.872 83 H HN 0.906 nan 8.280 nan 0.000 0.541 84 T N -0.700 114.003 114.554 0.248 0.000 2.910 84 T HA 0.479 4.829 4.350 -0.001 0.000 0.279 84 T C -0.029 174.847 174.700 0.293 0.000 0.989 84 T CA -1.257 60.935 62.100 0.152 0.000 0.968 84 T CB 1.101 70.076 68.868 0.179 0.000 1.135 84 T HN 0.577 nan 8.240 nan 0.000 0.562 85 K N 0.016 120.539 120.400 0.205 0.000 2.118 85 K HA 0.422 4.741 4.320 -0.001 0.000 0.240 85 K C -0.319 176.414 176.600 0.220 0.000 1.035 85 K CA -0.862 55.554 56.287 0.214 0.000 0.899 85 K CB 0.354 32.939 32.500 0.141 0.000 1.085 85 K HN 0.556 nan 8.250 nan 0.000 0.498 86 L N 1.989 123.335 121.223 0.205 0.000 2.290 86 L HA 0.325 4.665 4.340 -0.001 0.000 0.284 86 L C -0.285 176.694 176.870 0.183 0.000 1.078 86 L CA -0.052 54.924 54.840 0.226 0.000 0.815 86 L CB 0.060 42.266 42.059 0.246 0.000 1.162 86 L HN 0.547 nan 8.230 nan 0.000 0.435 87 I N 1.748 122.435 120.570 0.195 0.000 2.646 87 I HA 0.936 5.105 4.170 -0.001 0.000 0.299 87 I C 0.228 176.448 176.117 0.171 0.000 1.036 87 I CA -0.617 60.782 61.300 0.165 0.000 1.074 87 I CB 1.905 40.013 38.000 0.180 0.000 1.258 87 I HN 0.596 nan 8.210 nan 0.000 0.430 88 G N 1.706 110.541 108.800 0.059 0.000 2.753 88 G HA2 0.405 4.364 3.960 -0.001 0.000 0.285 88 G HA3 0.405 4.364 3.960 -0.001 0.000 0.285 88 G C -0.604 174.072 174.900 -0.374 0.000 1.344 88 G CA -0.805 44.223 45.100 -0.120 0.000 1.050 88 G HN 0.825 nan 8.290 nan 0.000 0.532 89 S N -1.011 114.294 115.700 -0.658 0.000 2.810 89 S HA 0.300 4.769 4.470 -0.001 0.000 0.329 89 S C 1.713 176.190 174.600 -0.205 0.000 1.231 89 S CA 1.473 59.354 58.200 -0.531 0.000 1.042 89 S CB -0.540 62.474 63.200 -0.310 0.000 0.756 89 S HN 2.456 nan 8.310 nan 0.000 0.504 90 G N 3.403 112.140 108.800 -0.105 0.000 2.175 90 G HA2 -0.238 3.722 3.960 -0.001 0.000 0.265 90 G HA3 -0.238 3.722 3.960 -0.001 0.000 0.265 90 G C -0.024 174.881 174.900 0.007 0.000 0.979 90 G CA 0.736 45.824 45.100 -0.020 0.000 0.663 90 G HN 0.773 nan 8.290 nan 0.000 0.533 91 E N -0.713 119.501 120.200 0.024 0.000 2.267 91 E HA 0.727 5.077 4.350 -0.001 0.000 0.258 91 E C -0.033 176.615 176.600 0.080 0.000 1.074 91 E CA -0.715 55.713 56.400 0.047 0.000 0.915 91 E CB 1.130 30.859 29.700 0.048 0.000 1.186 91 E HN 0.126 nan 8.360 nan 0.000 0.439 92 K N 0.672 121.111 120.400 0.065 0.000 2.546 92 K HA 0.367 4.687 4.320 -0.001 0.000 0.264 92 K C -2.201 174.425 176.600 0.043 0.000 0.937 92 K CA -0.404 55.916 56.287 0.055 0.000 0.833 92 K CB 1.894 34.411 32.500 0.028 0.000 1.378 92 K HN 0.388 nan 8.250 nan 0.000 0.432 93 D N 0.365 120.786 120.400 0.034 0.000 2.623 93 D HA 0.624 5.264 4.640 -0.001 0.000 0.241 93 D C -1.539 174.746 176.300 -0.025 0.000 1.241 93 D CA -0.194 53.816 54.000 0.017 0.000 0.788 93 D CB 2.085 42.916 40.800 0.051 0.000 1.413 93 D HN 0.453 nan 8.370 nan 0.000 0.429 94 S N -0.096 115.577 115.700 -0.045 0.000 2.569 94 S HA 0.774 5.243 4.470 -0.001 0.000 0.280 94 S C -1.496 173.058 174.600 -0.077 0.000 1.111 94 S CA -0.753 57.393 58.200 -0.091 0.000 0.887 94 S CB 2.050 65.191 63.200 -0.099 0.000 1.095 94 S HN 0.398 nan 8.310 nan 0.000 0.476 95 V N 1.807 121.665 119.914 -0.094 0.000 2.733 95 V HA 0.702 4.821 4.120 -0.001 0.000 0.306 95 V C -1.265 174.831 176.094 0.003 0.000 1.084 95 V CA -0.080 62.204 62.300 -0.028 0.000 0.905 95 V CB 2.165 33.996 31.823 0.014 0.000 1.010 95 V HN 0.955 nan 8.190 nan 0.000 0.424 96 T N 7.874 122.444 114.554 0.027 0.000 2.792 96 T HA 0.748 5.098 4.350 -0.001 0.000 0.280 96 T C -0.836 173.944 174.700 0.132 0.000 0.990 96 T CA -0.111 61.991 62.100 0.003 0.000 0.960 96 T CB 0.874 69.701 68.868 -0.069 0.000 0.939 96 T HN 0.716 nan 8.240 nan 0.000 0.439 97 F N -0.383 119.581 119.950 0.023 0.000 2.603 97 F HA 0.770 5.297 4.527 -0.001 0.000 0.317 97 F C -0.684 175.141 175.800 0.042 0.000 1.066 97 F CA -1.681 56.341 58.000 0.038 0.000 0.941 97 F CB 0.614 39.651 39.000 0.063 0.000 1.291 97 F HN 0.205 nan 8.300 nan 0.000 0.472 98 D N 1.257 121.725 120.400 0.114 0.000 2.383 98 D HA 0.258 4.898 4.640 -0.001 0.000 0.252 98 D C 0.997 177.322 176.300 0.041 0.000 1.166 98 D CA 0.034 54.047 54.000 0.023 0.000 0.879 98 D CB 1.853 42.693 40.800 0.066 0.000 1.164 98 D HN 0.485 nan 8.370 nan 0.000 0.462 99 V N 2.279 122.152 119.914 -0.069 0.000 2.970 99 V HA -0.173 3.946 4.120 -0.001 0.000 0.260 99 V C 2.101 178.216 176.094 0.034 0.000 1.100 99 V CA 1.665 63.946 62.300 -0.033 0.000 1.122 99 V CB -0.554 31.227 31.823 -0.070 0.000 0.721 99 V HN 0.649 nan 8.190 nan 0.000 0.483 100 S N -0.121 115.603 115.700 0.040 0.000 2.507 100 S HA -0.143 4.327 4.470 -0.001 0.000 0.235 100 S C 1.677 176.318 174.600 0.069 0.000 0.988 100 S CA 0.816 59.044 58.200 0.048 0.000 0.944 100 S CB -0.405 62.819 63.200 0.039 0.000 0.762 100 S HN 0.635 nan 8.310 nan 0.000 0.526 101 K N 0.484 120.943 120.400 0.098 0.000 2.525 101 K HA 0.258 4.578 4.320 -0.001 0.000 0.192 101 K C -0.061 176.577 176.600 0.064 0.000 1.029 101 K CA 0.241 56.586 56.287 0.097 0.000 1.029 101 K CB -0.147 32.431 32.500 0.130 0.000 0.814 101 K HN 0.440 nan 8.250 nan 0.000 0.503 102 L N 1.570 122.816 121.223 0.037 0.000 2.334 102 L HA 0.363 4.703 4.340 -0.001 0.000 0.273 102 L C -0.324 176.615 176.870 0.116 0.000 1.013 102 L CA -0.985 53.843 54.840 -0.019 0.000 0.816 102 L CB 1.559 43.491 42.059 -0.212 0.000 1.278 102 L HN -0.041 nan 8.230 nan 0.000 0.431 103 K N 0.485 121.032 120.400 0.245 0.000 2.385 103 K HA 0.531 4.850 4.320 -0.001 0.000 0.248 103 K C -0.967 175.753 176.600 0.199 0.000 0.955 103 K CA -0.934 55.457 56.287 0.173 0.000 0.816 103 K CB 2.403 34.984 32.500 0.135 0.000 1.250 103 K HN 0.411 nan 8.250 nan 0.000 0.434 104 E N 0.223 120.496 120.200 0.121 0.000 2.360 104 E HA 0.209 4.558 4.350 -0.001 0.000 0.269 104 E C 0.390 177.032 176.600 0.070 0.000 1.022 104 E CA 1.070 57.529 56.400 0.098 0.000 0.887 104 E CB 0.402 30.140 29.700 0.064 0.000 0.990 104 E HN 0.847 nan 8.360 nan 0.000 0.426 105 G N 3.263 112.097 108.800 0.056 0.000 2.160 105 G HA2 -0.316 3.644 3.960 -0.001 0.000 0.244 105 G HA3 -0.316 3.644 3.960 -0.001 0.000 0.244 105 G C -0.061 174.820 174.900 -0.031 0.000 1.022 105 G CA 0.526 45.633 45.100 0.013 0.000 0.741 105 G HN 0.555 nan 8.290 nan 0.000 0.508 106 E N -0.363 119.796 120.200 -0.068 0.000 2.238 106 E HA 0.576 4.926 4.350 -0.001 0.000 0.267 106 E C 0.066 176.399 176.600 -0.444 0.000 0.887 106 E CA -0.776 55.474 56.400 -0.251 0.000 0.769 106 E CB 0.960 30.494 29.700 -0.276 0.000 1.187 106 E HN 0.388 nan 8.360 nan 0.000 0.416 107 Q N 2.320 121.846 119.800 -0.457 0.000 2.257 107 Q HA 0.331 4.671 4.340 -0.001 0.000 0.255 107 Q C -1.358 174.323 176.000 -0.531 0.000 0.920 107 Q CA -0.469 55.125 55.803 -0.348 0.000 0.927 107 Q CB 1.291 29.926 28.738 -0.172 0.000 1.229 107 Q HN 0.418 nan 8.270 nan 0.000 0.433 108 Y N 1.086 121.396 120.300 0.017 0.000 2.468 108 Y HA 0.555 5.105 4.550 -0.000 0.000 0.342 108 Y C -0.094 175.820 175.900 0.024 0.000 1.021 108 Y CA -1.042 57.071 58.100 0.021 0.000 1.079 108 Y CB 1.445 39.920 38.460 0.026 0.000 1.226 108 Y HN 0.400 nan 8.280 nan 0.000 0.460 109 M N 3.744 123.453 119.600 0.181 0.000 2.464 109 M HA 0.394 4.873 4.480 -0.001 0.000 0.308 109 M C -1.151 175.222 176.300 0.122 0.000 1.127 109 M CA -1.035 54.329 55.300 0.107 0.000 0.913 109 M CB 1.586 34.251 32.600 0.108 0.000 1.689 109 M HN 0.635 nan 8.290 nan 0.000 0.445 110 F N 1.771 121.683 119.950 -0.063 0.000 2.492 110 F HA 0.972 5.498 4.527 -0.000 0.000 0.327 110 F C -0.995 174.729 175.800 -0.128 0.000 1.079 110 F CA -1.179 56.503 58.000 -0.531 0.000 0.967 110 F CB 1.085 39.542 39.000 -0.905 0.000 1.169 110 F HN 0.514 nan 8.300 nan 0.000 0.472 111 F N 0.198 120.094 119.950 -0.090 0.000 2.773 111 F HA 0.573 5.100 4.527 -0.001 0.000 0.314 111 F C -1.467 174.497 175.800 0.275 0.000 1.160 111 F CA -1.951 56.135 58.000 0.143 0.000 0.920 111 F CB 0.391 39.398 39.000 0.013 0.000 1.323 111 F HN 0.863 nan 8.300 nan 0.000 0.457 112 C N 1.382 120.997 119.300 0.526 0.000 2.341 112 C HA 0.674 5.134 4.460 -0.001 0.000 0.338 112 C C 1.309 176.542 174.990 0.405 0.000 1.257 112 C CA 0.612 59.881 59.018 0.419 0.000 1.883 112 C CB 0.742 28.674 27.740 0.320 0.000 2.334 112 C HN 1.055 nan 8.230 nan 0.000 0.524 113 T N 1.944 116.700 114.554 0.337 0.000 3.105 113 T HA 0.185 4.535 4.350 -0.001 0.000 0.253 113 T C 0.172 174.941 174.700 0.115 0.000 1.047 113 T CA -0.232 62.027 62.100 0.266 0.000 0.944 113 T CB -0.405 68.619 68.868 0.259 0.000 1.016 113 T HN 0.627 nan 8.240 nan 0.000 0.544 114 F N 3.689 123.613 119.950 -0.042 0.000 2.572 114 F HA 0.319 4.846 4.527 -0.001 0.000 0.370 114 F C -2.299 173.237 175.800 -0.440 0.000 1.103 114 F CA -2.305 55.486 58.000 -0.349 0.000 1.286 114 F CB 0.379 39.097 39.000 -0.471 0.000 1.105 114 F HN -0.031 nan 8.300 nan 0.000 0.583 115 P HA 0.074 nan 4.420 nan 0.000 0.258 115 P C 0.458 177.671 177.300 -0.144 0.000 1.172 115 P CA 1.920 64.686 63.100 -0.558 0.000 0.762 115 P CB 0.202 31.438 31.700 -0.774 0.000 0.764 116 G N 2.572 111.361 108.800 -0.017 0.000 2.267 116 G HA2 -0.349 3.611 3.960 -0.001 0.000 0.257 116 G HA3 -0.349 3.611 3.960 -0.001 0.000 0.257 116 G C 1.097 176.139 174.900 0.237 0.000 0.998 116 G CA 0.238 45.403 45.100 0.107 0.000 0.620 116 G HN 0.676 nan 8.290 nan 0.000 0.529 117 H N 0.812 119.939 119.070 0.094 0.000 2.512 117 H HA 0.058 4.613 4.556 -0.001 0.000 0.279 117 H C 2.842 178.193 175.328 0.038 0.000 0.999 117 H CA 1.099 57.196 56.048 0.083 0.000 1.283 117 H CB 0.217 30.070 29.762 0.152 0.000 1.421 117 H HN 0.639 nan 8.280 nan 0.000 0.554 118 S N 0.800 116.599 115.700 0.165 0.000 2.474 118 S HA -0.049 4.421 4.470 -0.001 0.000 0.235 118 S C 2.275 176.892 174.600 0.028 0.000 0.997 118 S CA 0.527 58.793 58.200 0.109 0.000 0.949 118 S CB -0.066 63.170 63.200 0.059 0.000 0.766 118 S HN 0.401 nan 8.310 nan 0.000 0.517 119 A N 1.749 124.576 122.820 0.012 0.000 1.972 119 A HA 0.187 4.506 4.320 -0.001 0.000 0.219 119 A C 2.157 179.728 177.584 -0.022 0.000 1.169 119 A CA 1.307 53.333 52.037 -0.017 0.000 0.635 119 A CB -0.526 18.466 19.000 -0.014 0.000 0.810 119 A HN 0.590 nan 8.150 nan 0.000 0.446 120 L N -2.209 118.999 121.223 -0.025 0.000 2.537 120 L HA 0.282 4.622 4.340 -0.001 0.000 0.224 120 L C 0.707 177.543 176.870 -0.058 0.000 1.065 120 L CA 0.026 54.835 54.840 -0.052 0.000 0.860 120 L CB -0.035 41.970 42.059 -0.091 0.000 1.086 120 L HN 0.215 nan 8.230 nan 0.000 0.482 121 M N 3.058 122.625 119.600 -0.056 0.000 2.385 121 M HA 0.295 4.775 4.480 -0.001 0.000 0.346 121 M C -0.809 175.616 176.300 0.209 0.000 1.180 121 M CA -0.132 55.110 55.300 -0.096 0.000 1.154 121 M CB 0.573 32.912 32.600 -0.434 0.000 1.251 121 M HN -0.024 nan 8.290 nan 0.000 0.430 122 K N 1.265 121.776 120.400 0.185 0.000 2.575 122 K HA 0.925 5.245 4.320 -0.001 0.000 0.279 122 K C -1.297 175.131 176.600 -0.287 0.000 0.969 122 K CA -0.616 55.682 56.287 0.019 0.000 0.868 122 K CB 1.984 34.476 32.500 -0.014 0.000 1.457 122 K HN 0.514 nan 8.250 nan 0.000 0.426 123 G N -0.028 108.269 108.800 -0.839 0.000 2.600 123 G HA2 0.521 4.481 3.960 -0.001 0.000 0.293 123 G HA3 0.521 4.481 3.960 -0.001 0.000 0.293 123 G C -1.438 173.020 174.900 -0.738 0.000 1.408 123 G CA -0.405 44.151 45.100 -0.907 0.000 0.782 123 G HN 0.877 nan 8.290 nan 0.000 0.482 124 T N -1.645 112.771 114.554 -0.229 0.000 2.902 124 T HA 0.714 5.063 4.350 -0.001 0.000 0.283 124 T C -0.437 174.411 174.700 0.247 0.000 1.009 124 T CA -0.623 61.484 62.100 0.011 0.000 1.051 124 T CB 1.875 70.766 68.868 0.037 0.000 0.999 124 T HN 0.835 nan 8.240 nan 0.000 0.474 125 L N 1.613 123.005 121.223 0.280 0.000 2.362 125 L HA 0.745 5.085 4.340 -0.001 0.000 0.275 125 L C -0.705 176.307 176.870 0.236 0.000 0.998 125 L CA -0.215 54.796 54.840 0.286 0.000 0.820 125 L CB 2.241 44.473 42.059 0.289 0.000 1.270 125 L HN 0.860 nan 8.230 nan 0.000 0.415 126 T N 5.308 119.951 114.554 0.149 0.000 2.886 126 T HA 0.388 4.738 4.350 -0.001 0.000 0.292 126 T C -1.311 173.430 174.700 0.068 0.000 1.012 126 T CA -0.423 61.760 62.100 0.138 0.000 0.982 126 T CB 1.518 70.449 68.868 0.105 0.000 1.018 126 T HN 0.479 nan 8.240 nan 0.000 0.451 127 L N 5.830 127.107 121.223 0.091 0.000 2.259 127 L HA 0.564 4.904 4.340 -0.001 0.000 0.288 127 L C 0.068 176.965 176.870 0.046 0.000 1.051 127 L CA -0.337 54.529 54.840 0.043 0.000 0.824 127 L CB 0.212 42.314 42.059 0.071 0.000 1.206 127 L HN 0.768 nan 8.230 nan 0.000 0.429 128 K N 0.000 120.416 120.400 0.027 0.000 2.780 128 K HA 0.000 4.320 4.320 -0.001 0.000 0.191 128 K CA 0.000 56.305 56.287 0.030 0.000 0.838 128 K CB 0.000 32.518 32.500 0.030 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543