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 2gi0_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTPPGHSAL 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 0.000 177.534 177.584 -0.083 0.000 1.274 1 A CA 0.000 51.983 52.037 -0.090 0.000 0.836 1 A CB 0.000 18.955 19.000 -0.076 0.000 0.831 2 E N 0.017 120.188 120.200 -0.049 0.000 2.153 2 E HA -0.125 4.155 4.350 -0.116 0.000 0.194 2 E C 0.875 177.488 176.600 0.023 0.000 0.988 2 E CA 2.399 58.794 56.400 -0.008 0.000 0.811 2 E CB -0.351 29.351 29.700 0.002 0.000 0.746 2 E HN 0.544 nan 8.360 nan 0.000 0.466 3 c N 1.550 120.122 118.600 -0.046 0.000 2.404 3 c HA 0.497 4.998 4.570 -0.116 0.000 0.325 3 c C 0.126 173.885 174.090 -0.552 0.000 1.363 3 c CA -0.020 56.285 56.329 -0.040 0.000 1.775 3 c CB -1.880 40.606 42.510 -0.039 0.000 2.254 3 c HN 0.378 nan 8.230 nan 0.000 0.568 4 S N -0.861 114.495 115.700 -0.575 0.000 2.618 4 S HA 0.837 5.237 4.470 -0.116 0.000 0.277 4 S C -1.301 172.952 174.600 -0.578 0.000 1.138 4 S CA -0.605 57.062 58.200 -0.888 0.000 0.844 4 S CB 1.989 64.876 63.200 -0.521 0.000 1.127 4 S HN 0.148 nan 8.310 nan 0.000 0.474 5 V N 0.807 120.383 119.914 -0.564 0.000 3.012 5 V HA 0.558 4.609 4.120 -0.116 0.000 0.307 5 V C -2.042 173.874 176.094 -0.296 0.000 1.166 5 V CA -0.650 61.493 62.300 -0.262 0.000 0.974 5 V CB 2.265 34.053 31.823 -0.057 0.000 1.040 5 V HN 1.067 nan 8.190 nan 0.000 0.428 6 D N 5.493 125.771 120.400 -0.203 0.000 2.168 6 D HA 0.601 5.171 4.640 -0.116 0.000 0.246 6 D C -0.637 175.561 176.300 -0.169 0.000 1.050 6 D CA -0.029 53.862 54.000 -0.181 0.000 0.857 6 D CB 1.788 42.520 40.800 -0.114 0.000 1.169 6 D HN 0.302 nan 8.370 nan 0.000 0.453 7 I N 1.481 121.944 120.570 -0.179 0.000 2.582 7 I HA 0.249 4.349 4.170 -0.116 0.000 0.292 7 I C -0.152 175.965 176.117 0.001 0.000 1.066 7 I CA -0.693 60.522 61.300 -0.142 0.000 1.053 7 I CB 1.870 39.670 38.000 -0.333 0.000 1.241 7 I HN 0.168 nan 8.210 nan 0.000 0.421 8 Q N 2.890 122.745 119.800 0.091 0.000 2.342 8 Q HA 0.714 4.984 4.340 -0.116 0.000 0.267 8 Q C -0.054 176.068 176.000 0.204 0.000 1.038 8 Q CA -0.761 55.123 55.803 0.134 0.000 0.832 8 Q CB 2.973 31.767 28.738 0.093 0.000 1.323 8 Q HN 0.848 nan 8.270 nan 0.000 0.448 9 G N 1.796 110.636 108.800 0.067 0.000 2.478 9 G HA2 0.435 4.325 3.960 -0.116 0.000 0.317 9 G HA3 0.435 4.325 3.960 -0.116 0.000 0.317 9 G C -0.753 173.940 174.900 -0.344 0.000 1.259 9 G CA -0.467 44.417 45.100 -0.359 0.000 0.933 9 G HN 0.635 nan 8.290 nan 0.000 0.478 10 N N 0.608 119.176 118.700 -0.220 0.000 2.671 10 N HA 0.284 4.954 4.740 -0.116 0.000 0.303 10 N C 0.195 175.799 175.510 0.157 0.000 1.277 10 N CA -0.955 52.108 53.050 0.022 0.000 0.933 10 N CB 0.921 39.437 38.487 0.047 0.000 1.190 10 N HN 0.144 nan 8.380 nan 0.000 0.600 11 D N -1.103 119.424 120.400 0.213 0.000 2.350 11 D HA -0.065 4.506 4.640 -0.116 0.000 0.216 11 D C 0.340 176.692 176.300 0.087 0.000 0.968 11 D CA 1.113 55.231 54.000 0.197 0.000 0.894 11 D CB -0.057 40.836 40.800 0.155 0.000 0.909 11 D HN 0.511 nan 8.370 nan 0.000 0.520 12 Q N -0.612 119.210 119.800 0.037 0.000 2.222 12 Q HA 0.309 4.579 4.340 -0.116 0.000 0.206 12 Q C 0.275 176.227 176.000 -0.082 0.000 0.877 12 Q CA -0.171 55.623 55.803 -0.016 0.000 0.958 12 Q CB -0.041 28.691 28.738 -0.009 0.000 1.075 12 Q HN 0.125 nan 8.270 nan 0.000 0.483 13 M N 0.146 119.678 119.600 -0.113 0.000 2.353 13 M HA -0.281 4.129 4.480 -0.116 0.000 0.202 13 M C -1.078 175.053 176.300 -0.281 0.000 0.434 13 M CA 0.768 55.905 55.300 -0.272 0.000 0.477 13 M CB -1.624 30.753 32.600 -0.372 0.000 1.592 13 M HN 0.273 nan 8.290 nan 0.000 0.895 14 Q N -0.196 119.449 119.800 -0.258 0.000 2.340 14 Q HA 0.648 4.918 4.340 -0.116 0.000 0.268 14 Q C -0.745 175.143 176.000 -0.186 0.000 1.031 14 Q CA -0.701 55.000 55.803 -0.169 0.000 0.804 14 Q CB 1.812 30.518 28.738 -0.054 0.000 1.286 14 Q HN 0.160 nan 8.270 nan 0.000 0.448 15 F N 2.069 121.994 119.950 -0.041 0.000 2.382 15 F HA 0.095 4.558 4.527 -0.106 0.000 0.331 15 F C 1.489 177.321 175.800 0.053 0.000 1.121 15 F CA -0.819 57.199 58.000 0.029 0.000 1.183 15 F CB 0.635 39.756 39.000 0.201 0.000 1.207 15 F HN 0.579 nan 8.300 nan 0.000 0.555 16 N N -0.477 118.392 118.700 0.282 0.000 2.383 16 N HA -0.020 4.650 4.740 -0.116 0.000 0.192 16 N C -0.047 175.552 175.510 0.148 0.000 1.141 16 N CA 0.263 53.410 53.050 0.161 0.000 0.851 16 N CB 0.139 38.687 38.487 0.103 0.000 0.976 16 N HN 0.513 nan 8.380 nan 0.000 0.465 17 T N -0.401 114.278 114.554 0.208 0.000 2.894 17 T HA 0.332 4.613 4.350 -0.116 0.000 0.309 17 T C -0.819 174.097 174.700 0.360 0.000 1.208 17 T CA -0.880 61.344 62.100 0.206 0.000 1.016 17 T CB 0.802 69.745 68.868 0.125 0.000 1.192 17 T HN 0.395 nan 8.240 nan 0.000 0.491 18 N N 1.590 120.475 118.700 0.308 0.000 2.200 18 N HA 0.517 5.188 4.740 -0.116 0.000 0.224 18 N C -0.257 175.440 175.510 0.313 0.000 1.179 18 N CA -0.758 52.474 53.050 0.304 0.000 0.877 18 N CB 0.961 39.531 38.487 0.139 0.000 1.072 18 N HN 0.573 nan 8.380 nan 0.000 0.519 19 A N 1.133 124.179 122.820 0.377 0.000 2.456 19 A HA 0.521 4.771 4.320 -0.116 0.000 0.288 19 A C -1.288 176.445 177.584 0.248 0.000 1.042 19 A CA -0.558 51.667 52.037 0.313 0.000 0.738 19 A CB 0.990 20.091 19.000 0.168 0.000 1.266 19 A HN 0.244 nan 8.150 nan 0.000 0.407 20 I N 2.040 122.764 120.570 0.257 0.000 2.404 20 I HA 0.430 4.530 4.170 -0.116 0.000 0.293 20 I C -0.145 176.007 176.117 0.057 0.000 0.992 20 I CA -0.378 60.980 61.300 0.096 0.000 1.149 20 I CB 2.413 40.421 38.000 0.013 0.000 1.315 20 I HN 0.582 nan 8.210 nan 0.000 0.446 21 T N 5.607 120.165 114.554 0.007 0.000 2.794 21 T HA 0.486 4.766 4.350 -0.116 0.000 0.280 21 T C -0.298 174.317 174.700 -0.143 0.000 0.987 21 T CA -0.456 61.626 62.100 -0.029 0.000 0.993 21 T CB 1.741 70.615 68.868 0.010 0.000 0.939 21 T HN 0.175 nan 8.240 nan 0.000 0.449 22 V N 3.425 123.207 119.914 -0.220 0.000 2.448 22 V HA 0.280 4.330 4.120 -0.116 0.000 0.295 22 V C 0.086 176.100 176.094 -0.134 0.000 1.025 22 V CA -1.068 61.014 62.300 -0.364 0.000 0.859 22 V CB 1.746 33.207 31.823 -0.603 0.000 0.988 22 V HN 0.848 nan 8.190 nan 0.000 0.431 23 D N 4.560 124.928 120.400 -0.054 0.000 2.434 23 D HA -0.007 4.564 4.640 -0.116 0.000 0.252 23 D C 1.342 177.632 176.300 -0.017 0.000 1.185 23 D CA 0.001 53.994 54.000 -0.011 0.000 0.886 23 D CB 1.149 41.960 40.800 0.018 0.000 1.148 23 D HN 0.741 nan 8.370 nan 0.000 0.483 24 K N 1.450 121.845 120.400 -0.007 0.000 2.442 24 K HA -0.120 4.130 4.320 -0.116 0.000 0.198 24 K C 1.271 177.874 176.600 0.005 0.000 1.042 24 K CA 1.035 57.322 56.287 0.001 0.000 0.958 24 K CB -0.110 32.399 32.500 0.014 0.000 0.766 24 K HN 0.272 nan 8.250 nan 0.000 0.474 25 S N 0.131 115.834 115.700 0.005 0.000 2.528 25 S HA 0.065 4.466 4.470 -0.116 0.000 0.219 25 S C 0.819 175.421 174.600 0.003 0.000 0.985 25 S CA -0.479 57.724 58.200 0.005 0.000 0.914 25 S CB -0.508 62.695 63.200 0.005 0.000 0.776 25 S HN 0.322 nan 8.310 nan 0.000 0.526 26 c N 3.224 121.827 118.600 0.006 0.000 2.634 26 c HA 0.199 4.699 4.570 -0.116 0.000 0.418 26 c C 1.954 176.039 174.090 -0.009 0.000 1.373 26 c CA -0.432 55.901 56.329 0.006 0.000 1.756 26 c CB 0.163 42.699 42.510 0.042 0.000 2.589 26 c HN 0.561 nan 8.230 nan 0.000 0.602 27 K N 1.208 121.597 120.400 -0.019 0.000 2.103 27 K HA -0.023 4.227 4.320 -0.116 0.000 0.204 27 K C 0.709 177.284 176.600 -0.042 0.000 1.052 27 K CA 1.150 57.423 56.287 -0.023 0.000 0.945 27 K CB -0.131 32.356 32.500 -0.022 0.000 0.722 27 K HN 0.829 nan 8.250 nan 0.000 0.443 28 Q N -2.089 117.667 119.800 -0.073 0.000 2.484 28 Q HA 0.637 4.907 4.340 -0.116 0.000 0.285 28 Q C -1.606 174.286 176.000 -0.181 0.000 1.097 28 Q CA -0.869 54.847 55.803 -0.145 0.000 0.802 28 Q CB 2.313 30.967 28.738 -0.140 0.000 1.444 28 Q HN 0.244 nan 8.270 nan 0.000 0.429 29 F N -0.095 119.472 119.950 -0.639 0.000 2.578 29 F HA 0.527 4.983 4.527 -0.118 0.000 0.311 29 F C -1.188 174.191 175.800 -0.701 0.000 1.094 29 F CA -0.210 57.380 58.000 -0.683 0.000 0.923 29 F CB 2.298 40.810 39.000 -0.812 0.000 1.230 29 F HN 0.346 nan 8.300 nan 0.000 0.450 30 T N 4.715 118.621 114.554 -1.079 0.000 2.841 30 T HA 0.613 4.894 4.350 -0.116 0.000 0.283 30 T C -1.296 172.913 174.700 -0.818 0.000 1.000 30 T CA -0.579 61.096 62.100 -0.708 0.000 0.977 30 T CB 1.743 70.306 68.868 -0.509 0.000 0.979 30 T HN 0.352 nan 8.240 nan 0.000 0.446 31 V N 4.395 123.983 119.914 -0.544 0.000 2.417 31 V HA 0.424 4.474 4.120 -0.116 0.000 0.291 31 V C -0.409 175.417 176.094 -0.448 0.000 1.024 31 V CA -1.020 60.894 62.300 -0.642 0.000 0.861 31 V CB 1.566 32.705 31.823 -1.140 0.000 0.985 31 V HN 0.780 nan 8.190 nan 0.000 0.436 32 N N 4.694 123.168 118.700 -0.376 0.000 2.546 32 N HA 0.386 5.057 4.740 -0.116 0.000 0.238 32 N C -0.823 174.579 175.510 -0.180 0.000 0.984 32 N CA -0.393 52.519 53.050 -0.230 0.000 0.935 32 N CB 2.103 40.475 38.487 -0.192 0.000 1.122 32 N HN 0.494 nan 8.380 nan 0.000 0.510 33 L N 2.198 123.357 121.223 -0.107 0.000 2.307 33 L HA 0.500 4.770 4.340 -0.116 0.000 0.282 33 L C 0.235 177.141 176.870 0.061 0.000 1.051 33 L CA -0.036 54.798 54.840 -0.010 0.000 0.804 33 L CB 1.015 43.126 42.059 0.088 0.000 1.197 33 L HN 0.560 nan 8.230 nan 0.000 0.431 34 S N 2.520 118.280 115.700 0.101 0.000 2.697 34 S HA 0.572 4.972 4.470 -0.116 0.000 0.289 34 S C -1.045 173.694 174.600 0.233 0.000 1.149 34 S CA -0.672 57.614 58.200 0.143 0.000 0.850 34 S CB 1.521 64.774 63.200 0.089 0.000 1.151 34 S HN 0.766 nan 8.310 nan 0.000 0.491 35 H N 1.147 120.295 119.070 0.131 0.000 2.808 35 H HA 0.525 5.009 4.556 -0.119 0.000 0.268 35 H C -3.230 172.170 175.328 0.121 0.000 1.306 35 H CA -1.877 54.275 56.048 0.173 0.000 1.565 35 H CB 0.797 30.681 29.762 0.203 0.000 1.632 35 H HN 0.373 nan 8.280 nan 0.000 0.525 36 P HA 0.343 nan 4.420 nan 0.000 0.270 36 P C 0.401 177.883 177.300 0.303 0.000 1.223 36 P CA 1.183 64.421 63.100 0.229 0.000 0.785 36 P CB 0.834 32.624 31.700 0.149 0.000 0.923 37 G N 1.157 110.054 108.800 0.161 0.000 2.483 37 G HA2 -0.168 3.722 3.960 -0.116 0.000 0.521 37 G HA3 -0.168 3.722 3.960 -0.116 0.000 0.521 37 G C -0.219 174.704 174.900 0.039 0.000 1.278 37 G CA -0.234 44.943 45.100 0.127 0.000 0.965 37 G HN 0.508 nan 8.290 nan 0.000 0.504 38 N N -0.905 117.806 118.700 0.018 0.000 2.143 38 N HA 0.313 4.983 4.740 -0.116 0.000 0.229 38 N C 0.312 175.793 175.510 -0.049 0.000 1.294 38 N CA -0.303 52.732 53.050 -0.025 0.000 0.883 38 N CB 0.578 39.064 38.487 -0.003 0.000 1.148 38 N HN 0.456 nan 8.380 nan 0.000 0.511 39 L N 2.352 123.546 121.223 -0.048 0.000 2.371 39 L HA 0.414 4.684 4.340 -0.116 0.000 0.272 39 L C -1.993 174.817 176.870 -0.100 0.000 1.124 39 L CA -1.636 53.183 54.840 -0.034 0.000 0.816 39 L CB 0.566 42.646 42.059 0.035 0.000 1.129 39 L HN -0.093 nan 8.230 nan 0.000 0.448 40 P HA 0.089 nan 4.420 nan 0.000 0.276 40 P C -0.100 177.183 177.300 -0.029 0.000 1.261 40 P CA -0.654 62.414 63.100 -0.054 0.000 0.800 40 P CB 1.038 32.724 31.700 -0.023 0.000 1.066 41 K N 1.430 121.820 120.400 -0.016 0.000 2.103 41 K HA -0.174 4.076 4.320 -0.116 0.000 0.207 41 K C 1.560 178.190 176.600 0.049 0.000 1.048 41 K CA 1.683 57.984 56.287 0.024 0.000 0.930 41 K CB -0.360 32.157 32.500 0.028 0.000 0.716 41 K HN 0.443 nan 8.250 nan 0.000 0.444 42 N N 0.129 118.850 118.700 0.035 0.000 2.550 42 N HA -0.089 4.581 4.740 -0.116 0.000 0.186 42 N C 1.145 176.692 175.510 0.062 0.000 1.110 42 N CA 0.889 53.971 53.050 0.052 0.000 0.912 42 N CB 0.304 38.808 38.487 0.030 0.000 0.968 42 N HN 0.088 nan 8.380 nan 0.000 0.448 43 V N -0.695 119.248 119.914 0.049 0.000 3.013 43 V HA 0.253 4.303 4.120 -0.116 0.000 0.238 43 V C 0.944 177.076 176.094 0.064 0.000 1.161 43 V CA 0.578 62.908 62.300 0.050 0.000 1.170 43 V CB 0.022 31.866 31.823 0.036 0.000 0.917 43 V HN 0.256 nan 8.190 nan 0.000 0.478 44 M N 1.000 120.634 119.600 0.057 0.000 3.470 44 M HA 0.520 4.930 4.480 -0.116 0.000 0.454 44 M C 0.343 176.621 176.300 -0.037 0.000 1.631 44 M CA -0.513 54.823 55.300 0.059 0.000 0.732 44 M CB 0.231 32.898 32.600 0.111 0.000 1.454 44 M HN 0.171 nan 8.290 nan 0.000 0.521 45 G N 0.638 109.431 108.800 -0.012 0.000 2.432 45 G HA2 0.358 4.249 3.960 -0.116 0.000 0.239 45 G HA3 0.358 4.249 3.960 -0.116 0.000 0.239 45 G C -0.745 174.087 174.900 -0.114 0.000 1.291 45 G CA -0.023 45.094 45.100 0.029 0.000 0.863 45 G HN 0.577 nan 8.290 nan 0.000 0.560 46 H N 0.683 119.899 119.070 0.244 0.000 2.690 46 H HA 0.368 4.852 4.556 -0.121 0.000 0.368 46 H C -0.043 175.429 175.328 0.239 0.000 1.150 46 H CA -0.732 55.426 56.048 0.182 0.000 1.174 46 H CB 2.366 32.181 29.762 0.088 0.000 1.684 46 H HN 0.690 nan 8.280 nan 0.000 0.538 47 N N 0.275 119.216 118.700 0.402 0.000 2.653 47 N HA 0.228 4.898 4.740 -0.116 0.000 0.294 47 N C -1.466 174.366 175.510 0.537 0.000 1.305 47 N CA -0.945 52.345 53.050 0.399 0.000 0.827 47 N CB 1.608 40.274 38.487 0.298 0.000 1.415 47 N HN 0.611 nan 8.380 nan 0.000 0.546 48 W N 0.536 121.986 121.300 0.250 0.000 2.538 48 W HA 0.684 5.277 4.660 -0.112 0.000 0.322 48 W C -1.900 174.637 176.519 0.030 0.000 1.028 48 W CA -0.544 56.906 57.345 0.174 0.000 1.228 48 W CB 1.150 30.633 29.460 0.038 0.000 1.356 48 W HN 0.341 nan 8.180 nan 0.000 0.452 49 V N 7.448 126.946 119.914 -0.693 0.000 2.656 49 V HA 0.499 4.549 4.120 -0.116 0.000 0.307 49 V C -1.100 174.159 176.094 -1.392 0.000 1.051 49 V CA -1.043 60.758 62.300 -0.832 0.000 0.893 49 V CB 1.502 32.885 31.823 -0.734 0.000 0.999 49 V HN 0.408 nan 8.190 nan 0.000 0.426 50 L N 4.581 125.242 121.223 -0.936 0.000 2.341 50 L HA 0.925 5.195 4.340 -0.116 0.000 0.278 50 L C 0.010 176.713 176.870 -0.278 0.000 1.005 50 L CA 0.504 54.930 54.840 -0.689 0.000 0.818 50 L CB 1.776 43.438 42.059 -0.660 0.000 1.259 50 L HN 0.965 nan 8.230 nan 0.000 0.418 51 S N 1.051 116.759 115.700 0.013 0.000 2.656 51 S HA 0.677 5.077 4.470 -0.116 0.000 0.273 51 S C -0.350 174.431 174.600 0.301 0.000 1.168 51 S CA -0.186 58.127 58.200 0.188 0.000 0.817 51 S CB 0.927 64.308 63.200 0.302 0.000 1.146 51 S HN 0.893 nan 8.310 nan 0.000 0.475 52 T N -0.858 113.850 114.554 0.256 0.000 2.855 52 T HA 0.484 4.765 4.350 -0.116 0.000 0.314 52 T C 1.722 176.460 174.700 0.063 0.000 1.077 52 T CA -0.090 62.089 62.100 0.131 0.000 1.095 52 T CB 0.151 69.035 68.868 0.027 0.000 0.987 52 T HN 1.437 nan 8.240 nan 0.000 0.546 53 A N 2.333 125.137 122.820 -0.026 0.000 1.892 53 A HA 0.036 4.287 4.320 -0.116 0.000 0.218 53 A C 2.712 180.256 177.584 -0.065 0.000 1.188 53 A CA 2.216 54.224 52.037 -0.048 0.000 0.631 53 A CB -1.587 17.366 19.000 -0.077 0.000 0.822 53 A HN 1.357 nan 8.150 nan 0.000 0.447 54 A N -0.752 122.033 122.820 -0.058 0.000 1.969 54 A HA -0.139 4.111 4.320 -0.116 0.000 0.218 54 A C 1.698 179.253 177.584 -0.049 0.000 1.169 54 A CA 1.816 53.820 52.037 -0.055 0.000 0.635 54 A CB -0.414 18.559 19.000 -0.046 0.000 0.810 54 A HN 0.449 nan 8.150 nan 0.000 0.445 55 D N -1.174 119.211 120.400 -0.024 0.000 2.347 55 D HA -0.009 4.561 4.640 -0.116 0.000 0.213 55 D C 1.735 178.002 176.300 -0.055 0.000 0.985 55 D CA 0.543 54.537 54.000 -0.010 0.000 0.879 55 D CB -0.143 40.683 40.800 0.044 0.000 0.919 55 D HN 0.549 nan 8.370 nan 0.000 0.526 56 M N 0.402 119.921 119.600 -0.135 0.000 2.082 56 M HA -0.265 4.145 4.480 -0.116 0.000 0.258 56 M C 2.139 178.195 176.300 -0.405 0.000 1.069 56 M CA 1.618 56.663 55.300 -0.424 0.000 1.102 56 M CB 0.021 32.274 32.600 -0.579 0.000 1.336 56 M HN -0.104 nan 8.290 nan 0.000 0.404 57 Q N -0.487 119.160 119.800 -0.255 0.000 2.061 57 Q HA -0.170 4.100 4.340 -0.116 0.000 0.204 57 Q C 1.888 177.808 176.000 -0.134 0.000 0.984 57 Q CA 2.039 57.726 55.803 -0.193 0.000 0.846 57 Q CB -0.434 28.225 28.738 -0.132 0.000 0.902 57 Q HN 0.716 nan 8.270 nan 0.000 0.421 58 G N -0.068 108.677 108.800 -0.091 0.000 2.402 58 G HA2 -0.182 3.708 3.960 -0.116 0.000 0.216 58 G HA3 -0.182 3.708 3.960 -0.116 0.000 0.216 58 G C 1.458 176.341 174.900 -0.029 0.000 1.162 58 G CA 0.844 45.916 45.100 -0.048 0.000 0.777 58 G HN 0.292 nan 8.290 nan 0.000 0.539 59 V N 0.629 120.532 119.914 -0.018 0.000 2.287 59 V HA -0.201 3.849 4.120 -0.116 0.000 0.248 59 V C 3.030 179.156 176.094 0.053 0.000 1.053 59 V CA 1.633 63.966 62.300 0.056 0.000 1.027 59 V CB -0.499 31.438 31.823 0.191 0.000 0.646 59 V HN 0.247 nan 8.190 nan 0.000 0.447 60 V N -0.329 119.555 119.914 -0.050 0.000 2.261 60 V HA -0.284 3.766 4.120 -0.116 0.000 0.246 60 V C 2.571 178.653 176.094 -0.021 0.000 1.047 60 V CA 2.680 64.953 62.300 -0.046 0.000 1.015 60 V CB -1.058 30.655 31.823 -0.182 0.000 0.642 60 V HN 0.610 nan 8.190 nan 0.000 0.446 61 T N -0.018 114.511 114.554 -0.042 0.000 2.635 61 T HA -0.232 4.048 4.350 -0.116 0.000 0.267 61 T C 1.626 176.326 174.700 0.000 0.000 1.040 61 T CA 1.980 64.065 62.100 -0.025 0.000 1.156 61 T CB -0.420 68.428 68.868 -0.033 0.000 0.863 61 T HN 0.505 nan 8.240 nan 0.000 0.430 62 D N 0.408 120.813 120.400 0.009 0.000 2.183 62 D HA 0.046 4.616 4.640 -0.116 0.000 0.203 62 D C 2.317 178.642 176.300 0.042 0.000 0.969 62 D CA 0.947 54.959 54.000 0.021 0.000 0.842 62 D CB -0.716 40.095 40.800 0.017 0.000 0.957 62 D HN 0.480 nan 8.370 nan 0.000 0.484 63 G N 0.843 109.677 108.800 0.057 0.000 2.414 63 G HA2 -0.221 3.670 3.960 -0.116 0.000 0.215 63 G HA3 -0.221 3.670 3.960 -0.116 0.000 0.215 63 G C 1.654 176.636 174.900 0.137 0.000 1.188 63 G CA 0.331 45.488 45.100 0.095 0.000 0.783 63 G HN 0.145 nan 8.290 nan 0.000 0.537 64 M N 0.879 120.528 119.600 0.083 0.000 2.144 64 M HA -0.124 4.286 4.480 -0.116 0.000 0.260 64 M C 2.899 179.265 176.300 0.110 0.000 1.067 64 M CA 1.461 56.790 55.300 0.048 0.000 1.095 64 M CB -0.211 32.377 32.600 -0.021 0.000 1.365 64 M HN 0.352 nan 8.290 nan 0.000 0.406 65 A N -1.207 121.661 122.820 0.079 0.000 2.119 65 A HA -0.051 4.199 4.320 -0.116 0.000 0.217 65 A C 2.119 179.751 177.584 0.079 0.000 1.153 65 A CA 1.433 53.509 52.037 0.066 0.000 0.692 65 A CB -0.401 18.619 19.000 0.035 0.000 0.799 65 A HN 0.426 nan 8.150 nan 0.000 0.458 66 S N -1.013 114.745 115.700 0.098 0.000 2.527 66 S HA 0.394 4.794 4.470 -0.116 0.000 0.222 66 S C 1.069 175.667 174.600 -0.003 0.000 0.985 66 S CA 0.684 58.909 58.200 0.042 0.000 0.921 66 S CB -0.354 62.860 63.200 0.025 0.000 0.772 66 S HN 1.605 nan 8.310 nan 0.000 0.529 67 G N 1.099 109.932 108.800 0.055 0.000 2.758 67 G HA2 -0.174 3.716 3.960 -0.116 0.000 0.686 67 G HA3 -0.174 3.716 3.960 -0.116 0.000 0.686 67 G C 0.167 174.682 174.900 -0.643 0.000 1.389 67 G CA -0.245 44.801 45.100 -0.090 0.000 0.845 67 G HN 0.302 nan 8.290 nan 0.000 0.572 68 L N -0.008 120.806 121.223 -0.681 0.000 2.043 68 L HA -0.014 4.257 4.340 -0.116 0.000 0.212 68 L C 2.233 178.825 176.870 -0.464 0.000 1.075 68 L CA 3.152 57.512 54.840 -0.800 0.000 0.752 68 L CB -0.445 41.455 42.059 -0.264 0.000 0.891 68 L HN 0.631 nan 8.230 nan 0.000 0.432 69 D N -0.329 119.910 120.400 -0.269 0.000 2.312 69 D HA -0.097 4.474 4.640 -0.116 0.000 0.211 69 D C 1.373 177.582 176.300 -0.151 0.000 0.964 69 D CA 0.959 54.861 54.000 -0.162 0.000 0.877 69 D CB 0.016 40.757 40.800 -0.098 0.000 0.924 69 D HN 0.464 nan 8.370 nan 0.000 0.515 70 K N 0.536 120.816 120.400 -0.200 0.000 2.498 70 K HA 0.047 4.297 4.320 -0.116 0.000 0.207 70 K C -0.452 176.048 176.600 -0.168 0.000 1.033 70 K CA -0.192 56.008 56.287 -0.144 0.000 1.138 70 K CB 0.922 33.361 32.500 -0.100 0.000 0.860 70 K HN -0.226 nan 8.250 nan 0.000 0.490 71 D N 0.288 120.540 120.400 -0.246 0.000 2.882 71 D HA -0.223 4.347 4.640 -0.116 0.000 0.229 71 D C -0.860 175.388 176.300 -0.086 0.000 1.167 71 D CA 0.998 54.889 54.000 -0.181 0.000 0.759 71 D CB -1.365 39.413 40.800 -0.036 0.000 1.088 71 D HN 0.374 nan 8.370 nan 0.000 0.425 72 Y N -3.116 117.168 120.300 -0.026 0.000 3.589 72 Y HA -0.274 4.279 4.550 0.005 0.000 0.218 72 Y C 0.402 176.286 175.900 -0.027 0.000 1.234 72 Y CA 0.517 58.602 58.100 -0.027 0.000 1.576 72 Y CB -1.815 36.626 38.460 -0.032 0.000 1.487 72 Y HN 0.312 nan 8.280 nan 0.000 0.616 73 L N 0.050 121.293 121.223 0.035 0.000 2.408 73 L HA 0.380 4.650 4.340 -0.116 0.000 0.268 73 L C 0.323 177.180 176.870 -0.022 0.000 0.986 73 L CA -1.238 53.593 54.840 -0.016 0.000 0.820 73 L CB 2.152 44.120 42.059 -0.152 0.000 1.303 73 L HN 0.058 nan 8.230 nan 0.000 0.411 74 K N 3.993 124.391 120.400 -0.003 0.000 2.436 74 K HA 0.167 4.417 4.320 -0.116 0.000 0.282 74 K C -2.290 174.299 176.600 -0.018 0.000 1.044 74 K CA -1.056 55.229 56.287 -0.003 0.000 1.028 74 K CB 0.628 33.133 32.500 0.009 0.000 0.919 74 K HN 0.161 nan 8.250 nan 0.000 0.474 75 P HA -0.058 nan 4.420 nan 0.000 0.264 75 P C -1.108 176.195 177.300 0.004 0.000 1.193 75 P CA 0.526 63.620 63.100 -0.010 0.000 0.763 75 P CB 0.416 32.113 31.700 -0.005 0.000 0.810 76 D N -0.628 119.781 120.400 0.015 0.000 3.041 76 D HA -0.166 4.405 4.640 -0.116 0.000 0.220 76 D C -0.105 176.211 176.300 0.027 0.000 1.157 76 D CA 0.781 54.798 54.000 0.027 0.000 0.876 76 D CB -1.294 39.520 40.800 0.023 0.000 1.107 76 D HN 0.445 nan 8.370 nan 0.000 0.422 77 D N 1.058 121.471 120.400 0.021 0.000 2.349 77 D HA 0.086 4.656 4.640 -0.116 0.000 0.266 77 D C 1.387 177.711 176.300 0.039 0.000 1.293 77 D CA 0.591 54.606 54.000 0.026 0.000 0.926 77 D CB 0.764 41.576 40.800 0.020 0.000 1.090 77 D HN 0.171 nan 8.370 nan 0.000 0.502 78 S N 3.778 119.500 115.700 0.038 0.000 2.507 78 S HA -0.110 4.291 4.470 -0.116 0.000 0.235 78 S C 1.565 176.194 174.600 0.048 0.000 0.988 78 S CA 0.391 58.616 58.200 0.042 0.000 0.944 78 S CB 0.030 63.252 63.200 0.036 0.000 0.762 78 S HN 0.496 nan 8.310 nan 0.000 0.526 79 R N 0.588 121.118 120.500 0.050 0.000 2.236 79 R HA 0.195 4.465 4.340 -0.116 0.000 0.208 79 R C -0.181 176.162 176.300 0.071 0.000 1.036 79 R CA 0.294 56.430 56.100 0.062 0.000 1.001 79 R CB -0.132 30.205 30.300 0.062 0.000 0.896 79 R HN 0.282 nan 8.270 nan 0.000 0.464 80 V N 2.282 122.234 119.914 0.063 0.000 2.387 80 V HA 0.033 4.083 4.120 -0.116 0.000 0.260 80 V C 1.471 177.583 176.094 0.030 0.000 1.054 80 V CA 0.146 62.476 62.300 0.051 0.000 0.967 80 V CB 0.743 32.603 31.823 0.061 0.000 1.036 80 V HN 0.218 nan 8.190 nan 0.000 0.481 81 I N 3.594 124.142 120.570 -0.037 0.000 2.315 81 I HA 0.018 4.118 4.170 -0.116 0.000 0.248 81 I C 1.157 177.200 176.117 -0.124 0.000 1.117 81 I CA 1.513 62.756 61.300 -0.096 0.000 1.404 81 I CB 0.071 37.949 38.000 -0.203 0.000 1.071 81 I HN 0.726 nan 8.210 nan 0.000 0.419 82 A N -0.397 122.332 122.820 -0.152 0.000 2.605 82 A HA 0.671 4.922 4.320 -0.116 0.000 0.294 82 A C -1.412 176.200 177.584 0.048 0.000 1.062 82 A CA -0.513 51.475 52.037 -0.080 0.000 0.682 82 A CB 0.904 19.770 19.000 -0.223 0.000 1.278 82 A HN 0.452 nan 8.150 nan 0.000 0.410 83 H N -1.516 117.608 119.070 0.090 0.000 3.079 83 H HA 0.730 5.219 4.556 -0.111 0.000 0.356 83 H C -0.120 175.328 175.328 0.201 0.000 1.221 83 H CA -0.144 55.984 56.048 0.133 0.000 1.185 83 H CB 0.658 30.443 29.762 0.038 0.000 1.882 83 H HN 0.912 nan 8.280 nan 0.000 0.543 84 T N -0.667 114.086 114.554 0.332 0.000 2.732 84 T HA 0.269 4.550 4.350 -0.116 0.000 0.287 84 T C 0.417 175.308 174.700 0.320 0.000 0.993 84 T CA -0.695 61.546 62.100 0.235 0.000 0.966 84 T CB 0.711 69.735 68.868 0.259 0.000 1.047 84 T HN 0.904 nan 8.240 nan 0.000 0.527 85 K N -0.225 120.308 120.400 0.221 0.000 2.118 85 K HA 0.462 4.712 4.320 -0.116 0.000 0.240 85 K C -0.315 176.411 176.600 0.211 0.000 1.035 85 K CA -1.028 55.388 56.287 0.215 0.000 0.899 85 K CB 0.191 32.774 32.500 0.138 0.000 1.085 85 K HN 0.441 nan 8.250 nan 0.000 0.498 86 L N 2.233 123.559 121.223 0.170 0.000 2.331 86 L HA 0.329 4.599 4.340 -0.116 0.000 0.278 86 L C -0.518 176.450 176.870 0.162 0.000 1.106 86 L CA -0.078 54.870 54.840 0.179 0.000 0.824 86 L CB 0.350 42.487 42.059 0.130 0.000 1.142 86 L HN 0.696 nan 8.230 nan 0.000 0.443 87 I N 1.883 122.578 120.570 0.209 0.000 2.646 87 I HA 0.882 4.982 4.170 -0.116 0.000 0.299 87 I C 0.291 176.545 176.117 0.228 0.000 1.036 87 I CA -0.653 60.764 61.300 0.195 0.000 1.074 87 I CB 1.847 39.974 38.000 0.212 0.000 1.258 87 I HN 0.620 nan 8.210 nan 0.000 0.430 88 G N 2.715 111.576 108.800 0.101 0.000 2.535 88 G HA2 0.424 4.314 3.960 -0.116 0.000 0.303 88 G HA3 0.424 4.314 3.960 -0.116 0.000 0.303 88 G C -0.543 174.171 174.900 -0.309 0.000 1.237 88 G CA -0.800 44.267 45.100 -0.055 0.000 0.986 88 G HN 0.706 nan 8.290 nan 0.000 0.494 89 S N -0.992 114.267 115.700 -0.735 0.000 2.558 89 S HA 0.363 4.763 4.470 -0.116 0.000 0.293 89 S C 1.502 175.992 174.600 -0.185 0.000 1.292 89 S CA 1.223 59.048 58.200 -0.625 0.000 1.063 89 S CB 0.638 63.591 63.200 -0.413 0.000 0.831 89 S HN 1.984 nan 8.310 nan 0.000 0.499 90 G N 2.297 111.064 108.800 -0.055 0.000 2.179 90 G HA2 -0.225 3.665 3.960 -0.116 0.000 0.260 90 G HA3 -0.225 3.665 3.960 -0.116 0.000 0.260 90 G C -0.132 174.781 174.900 0.021 0.000 0.977 90 G CA 0.353 45.452 45.100 -0.002 0.000 0.641 90 G HN 0.658 nan 8.290 nan 0.000 0.533 91 E N -0.069 120.153 120.200 0.037 0.000 2.254 91 E HA 0.716 4.996 4.350 -0.116 0.000 0.261 91 E C -0.029 176.624 176.600 0.088 0.000 1.051 91 E CA -0.579 55.854 56.400 0.055 0.000 0.902 91 E CB 1.062 30.795 29.700 0.055 0.000 1.168 91 E HN 0.257 nan 8.360 nan 0.000 0.423 92 K N 0.864 121.304 120.400 0.068 0.000 2.502 92 K HA 0.426 4.676 4.320 -0.116 0.000 0.257 92 K C -1.608 175.024 176.600 0.052 0.000 0.938 92 K CA -0.755 55.568 56.287 0.060 0.000 0.819 92 K CB 2.101 34.618 32.500 0.029 0.000 1.333 92 K HN 0.374 nan 8.250 nan 0.000 0.434 93 D N 0.038 120.467 120.400 0.048 0.000 2.736 93 D HA 0.375 4.946 4.640 -0.116 0.000 0.223 93 D C -1.549 174.749 176.300 -0.004 0.000 1.231 93 D CA -0.225 53.796 54.000 0.035 0.000 0.818 93 D CB 2.011 42.855 40.800 0.074 0.000 1.587 93 D HN 0.344 nan 8.370 nan 0.000 0.463 94 S N 0.685 116.367 115.700 -0.030 0.000 2.536 94 S HA 0.712 5.112 4.470 -0.116 0.000 0.298 94 S C -1.272 173.294 174.600 -0.057 0.000 1.083 94 S CA -0.771 57.381 58.200 -0.080 0.000 0.995 94 S CB 1.915 65.049 63.200 -0.110 0.000 1.058 94 S HN 0.393 nan 8.310 nan 0.000 0.488 95 V N 2.452 122.323 119.914 -0.071 0.000 2.604 95 V HA 0.716 4.766 4.120 -0.116 0.000 0.305 95 V C -0.825 175.263 176.094 -0.010 0.000 1.043 95 V CA -0.079 62.218 62.300 -0.005 0.000 0.888 95 V CB 2.043 33.920 31.823 0.089 0.000 0.995 95 V HN 0.958 nan 8.190 nan 0.000 0.429 96 T N 7.691 122.249 114.554 0.006 0.000 2.829 96 T HA 0.759 5.039 4.350 -0.116 0.000 0.280 96 T C -0.844 173.924 174.700 0.113 0.000 0.999 96 T CA -0.100 61.971 62.100 -0.049 0.000 0.983 96 T CB 1.068 69.870 68.868 -0.110 0.000 0.968 96 T HN 0.690 nan 8.240 nan 0.000 0.446 97 F N -0.380 119.579 119.950 0.014 0.000 2.629 97 F HA 0.721 5.180 4.527 -0.113 0.000 0.316 97 F C -0.787 175.036 175.800 0.038 0.000 1.081 97 F CA -1.557 56.462 58.000 0.032 0.000 0.954 97 F CB 0.926 39.962 39.000 0.059 0.000 1.337 97 F HN 0.279 nan 8.300 nan 0.000 0.474 98 D N 1.313 121.842 120.400 0.214 0.000 2.339 98 D HA 0.207 4.777 4.640 -0.116 0.000 0.241 98 D C 0.912 177.299 176.300 0.145 0.000 1.183 98 D CA -0.103 53.958 54.000 0.101 0.000 0.859 98 D CB 1.743 42.598 40.800 0.092 0.000 1.067 98 D HN 0.457 nan 8.370 nan 0.000 0.484 99 V N 3.428 123.367 119.914 0.042 0.000 2.867 99 V HA -0.209 3.841 4.120 -0.116 0.000 0.260 99 V C 2.351 178.481 176.094 0.060 0.000 1.099 99 V CA 1.908 64.239 62.300 0.052 0.000 1.122 99 V CB -0.686 31.129 31.823 -0.014 0.000 0.708 99 V HN 0.700 nan 8.190 nan 0.000 0.490 100 S N 0.758 116.491 115.700 0.055 0.000 2.507 100 S HA -0.131 4.269 4.470 -0.116 0.000 0.235 100 S C 1.974 176.614 174.600 0.067 0.000 0.988 100 S CA 1.222 59.455 58.200 0.054 0.000 0.944 100 S CB -0.482 62.744 63.200 0.043 0.000 0.762 100 S HN 0.635 nan 8.310 nan 0.000 0.526 101 K N 0.915 121.365 120.400 0.083 0.000 2.574 101 K HA 0.386 4.636 4.320 -0.116 0.000 0.193 101 K C 0.668 177.296 176.600 0.046 0.000 1.035 101 K CA 0.917 57.246 56.287 0.069 0.000 0.982 101 K CB -0.843 31.702 32.500 0.076 0.000 0.795 101 K HN 0.687 nan 8.250 nan 0.000 0.491 102 L N 0.295 121.548 121.223 0.049 0.000 2.386 102 L HA 0.428 4.698 4.340 -0.116 0.000 0.271 102 L C -0.598 176.371 176.870 0.164 0.000 0.993 102 L CA -1.160 53.703 54.840 0.039 0.000 0.819 102 L CB 2.588 44.568 42.059 -0.132 0.000 1.294 102 L HN 0.023 nan 8.230 nan 0.000 0.414 103 K N 1.835 122.430 120.400 0.326 0.000 2.235 103 K HA 0.382 4.633 4.320 -0.116 0.000 0.266 103 K C -0.791 175.927 176.600 0.196 0.000 0.980 103 K CA -0.853 55.562 56.287 0.214 0.000 0.849 103 K CB 1.754 34.352 32.500 0.164 0.000 1.098 103 K HN 0.412 nan 8.250 nan 0.000 0.445 104 E N 0.435 120.705 120.200 0.117 0.000 2.452 104 E HA 0.029 4.309 4.350 -0.116 0.000 0.261 104 E C 1.145 177.780 176.600 0.058 0.000 0.987 104 E CA 1.525 57.974 56.400 0.083 0.000 0.926 104 E CB 0.353 30.085 29.700 0.054 0.000 0.934 104 E HN 0.828 nan 8.360 nan 0.000 0.452 105 G N 2.201 111.025 108.800 0.040 0.000 2.268 105 G HA2 -0.354 3.537 3.960 -0.116 0.000 0.240 105 G HA3 -0.354 3.537 3.960 -0.116 0.000 0.240 105 G C 0.357 175.231 174.900 -0.042 0.000 1.010 105 G CA 0.329 45.431 45.100 0.003 0.000 0.618 105 G HN 0.534 nan 8.290 nan 0.000 0.516 106 E N 0.842 120.999 120.200 -0.070 0.000 2.373 106 E HA 0.602 4.882 4.350 -0.116 0.000 0.263 106 E C 0.096 176.440 176.600 -0.426 0.000 1.073 106 E CA -0.138 56.092 56.400 -0.282 0.000 0.894 106 E CB 0.468 29.931 29.700 -0.396 0.000 1.008 106 E HN 0.270 nan 8.360 nan 0.000 0.420 107 Q N 2.414 121.918 119.800 -0.493 0.000 2.368 107 Q HA 0.330 4.600 4.340 -0.116 0.000 0.256 107 Q C -1.414 174.310 176.000 -0.460 0.000 0.980 107 Q CA -0.157 55.453 55.803 -0.322 0.000 0.887 107 Q CB 0.842 29.473 28.738 -0.178 0.000 1.221 107 Q HN 0.434 nan 8.270 nan 0.000 0.458 108 Y N 1.451 121.771 120.300 0.034 0.000 2.446 108 Y HA 0.630 5.109 4.550 -0.118 0.000 0.338 108 Y C -0.021 175.916 175.900 0.060 0.000 1.055 108 Y CA -0.972 57.155 58.100 0.045 0.000 1.101 108 Y CB 1.337 39.825 38.460 0.048 0.000 1.221 108 Y HN 0.354 nan 8.280 nan 0.000 0.460 109 M N 4.011 123.760 119.600 0.249 0.000 2.326 109 M HA 0.357 4.768 4.480 -0.116 0.000 0.306 109 M C -1.104 175.313 176.300 0.195 0.000 1.054 109 M CA -0.866 54.541 55.300 0.178 0.000 0.922 109 M CB 1.496 34.184 32.600 0.147 0.000 1.632 109 M HN 0.655 nan 8.290 nan 0.000 0.436 110 F N 2.130 122.071 119.950 -0.015 0.000 2.470 110 F HA 0.974 5.431 4.527 -0.117 0.000 0.329 110 F C -1.055 174.670 175.800 -0.125 0.000 1.072 110 F CA -1.045 56.661 58.000 -0.490 0.000 0.989 110 F CB 1.114 39.676 39.000 -0.729 0.000 1.193 110 F HN 0.531 nan 8.300 nan 0.000 0.481 111 F N -0.123 119.757 119.950 -0.117 0.000 2.858 111 F HA 0.553 5.004 4.527 -0.127 0.000 0.319 111 F C -1.769 174.179 175.800 0.245 0.000 1.166 111 F CA -1.937 56.114 58.000 0.085 0.000 0.899 111 F CB 0.622 39.595 39.000 -0.046 0.000 1.332 111 F HN 0.808 nan 8.300 nan 0.000 0.461 112 C N 1.719 121.300 119.300 0.469 0.000 2.319 112 C HA 0.599 4.989 4.460 -0.116 0.000 0.323 112 C C 1.295 176.453 174.990 0.279 0.000 1.277 112 C CA 0.534 59.749 59.018 0.329 0.000 1.517 112 C CB 0.407 28.244 27.740 0.161 0.000 2.206 112 C HN 1.031 nan 8.230 nan 0.000 0.486 113 T N 2.465 117.152 114.554 0.223 0.000 3.100 113 T HA 0.202 4.482 4.350 -0.116 0.000 0.253 113 T C -2.035 172.621 174.700 -0.074 0.000 1.118 113 T CA -0.198 61.998 62.100 0.160 0.000 1.058 113 T CB -0.729 68.261 68.868 0.203 0.000 0.953 113 T HN 0.552 nan 8.240 nan 0.000 0.515 114 P HA 0.220 nan 4.420 nan 0.000 0.268 114 P C -2.575 174.331 177.300 -0.657 0.000 1.208 114 P CA -1.303 61.239 63.100 -0.930 0.000 0.777 114 P CB -0.449 30.553 31.700 -1.164 0.000 0.875 115 P HA -0.060 nan 4.420 nan 0.000 0.260 115 P C 1.036 178.276 177.300 -0.101 0.000 1.172 115 P CA 1.979 64.901 63.100 -0.298 0.000 0.760 115 P CB -0.261 31.280 31.700 -0.265 0.000 0.773 116 G N 2.347 111.141 108.800 -0.011 0.000 2.205 116 G HA2 -0.322 3.568 3.960 -0.116 0.000 0.261 116 G HA3 -0.322 3.568 3.960 -0.116 0.000 0.261 116 G C 0.992 175.973 174.900 0.136 0.000 0.980 116 G CA 0.200 45.340 45.100 0.066 0.000 0.632 116 G HN 0.688 nan 8.290 nan 0.000 0.533 117 H N -0.030 118.991 119.070 -0.082 0.000 2.486 117 H HA 0.138 4.623 4.556 -0.119 0.000 0.287 117 H C 2.693 177.993 175.328 -0.047 0.000 1.010 117 H CA 0.729 56.740 56.048 -0.062 0.000 1.324 117 H CB 0.273 30.008 29.762 -0.045 0.000 1.446 117 H HN 0.460 nan 8.280 nan 0.000 0.537 118 S N 1.112 116.870 115.700 0.097 0.000 2.382 118 S HA -0.126 4.274 4.470 -0.116 0.000 0.228 118 S C 2.340 176.945 174.600 0.008 0.000 1.027 118 S CA 0.873 59.115 58.200 0.069 0.000 0.991 118 S CB -0.095 63.111 63.200 0.010 0.000 0.823 118 S HN 0.461 nan 8.310 nan 0.000 0.469 119 A N 0.614 123.422 122.820 -0.020 0.000 2.119 119 A HA 0.222 4.472 4.320 -0.116 0.000 0.217 119 A C 1.835 179.400 177.584 -0.033 0.000 1.153 119 A CA 0.715 52.729 52.037 -0.039 0.000 0.692 119 A CB -0.334 18.641 19.000 -0.043 0.000 0.799 119 A HN 0.473 nan 8.150 nan 0.000 0.458 120 L N -1.781 119.420 121.223 -0.038 0.000 2.590 120 L HA 0.330 4.600 4.340 -0.116 0.000 0.227 120 L C 0.387 177.219 176.870 -0.063 0.000 1.099 120 L CA 0.152 54.957 54.840 -0.059 0.000 0.872 120 L CB 0.177 42.176 42.059 -0.100 0.000 1.088 120 L HN 0.272 nan 8.230 nan 0.000 0.479 121 M N 1.507 121.084 119.600 -0.039 0.000 1.962 121 M HA 0.283 4.693 4.480 -0.116 0.000 0.227 121 M C -1.042 175.406 176.300 0.247 0.000 0.890 121 M CA -0.131 55.140 55.300 -0.048 0.000 0.843 121 M CB 1.247 33.569 32.600 -0.464 0.000 1.894 121 M HN -0.007 nan 8.290 nan 0.000 0.359 122 K N 0.008 120.520 120.400 0.186 0.000 2.555 122 K HA 0.985 5.236 4.320 -0.116 0.000 0.279 122 K C -0.869 175.454 176.600 -0.462 0.000 0.986 122 K CA -1.047 55.185 56.287 -0.092 0.000 0.880 122 K CB 2.465 34.930 32.500 -0.059 0.000 1.474 122 K HN 0.381 nan 8.250 nan 0.000 0.433 123 G N 0.028 108.197 108.800 -1.052 0.000 2.488 123 G HA2 0.473 4.363 3.960 -0.116 0.000 0.301 123 G HA3 0.473 4.363 3.960 -0.116 0.000 0.301 123 G C -1.360 173.186 174.900 -0.590 0.000 1.339 123 G CA -0.473 44.095 45.100 -0.887 0.000 0.803 123 G HN 0.827 nan 8.290 nan 0.000 0.482 124 T N -1.814 112.707 114.554 -0.055 0.000 2.929 124 T HA 0.730 5.011 4.350 -0.116 0.000 0.284 124 T C -0.442 174.486 174.700 0.380 0.000 1.014 124 T CA -0.636 61.543 62.100 0.133 0.000 1.051 124 T CB 1.916 70.845 68.868 0.102 0.000 1.028 124 T HN 0.940 nan 8.240 nan 0.000 0.485 125 L N 1.664 123.094 121.223 0.346 0.000 2.376 125 L HA 0.709 4.980 4.340 -0.116 0.000 0.275 125 L C -0.572 176.451 176.870 0.256 0.000 0.987 125 L CA -0.229 54.800 54.840 0.314 0.000 0.828 125 L CB 2.108 44.366 42.059 0.331 0.000 1.249 125 L HN 0.990 nan 8.230 nan 0.000 0.409 126 T N 5.091 119.739 114.554 0.157 0.000 2.893 126 T HA 0.544 4.825 4.350 -0.116 0.000 0.293 126 T C -0.682 174.058 174.700 0.067 0.000 1.027 126 T CA -0.494 61.688 62.100 0.136 0.000 0.988 126 T CB 0.992 69.916 68.868 0.093 0.000 1.043 126 T HN 0.477 nan 8.240 nan 0.000 0.461 127 L N 3.375 124.650 121.223 0.085 0.000 2.371 127 L HA 0.722 4.992 4.340 -0.116 0.000 0.272 127 L C 0.742 177.629 176.870 0.028 0.000 1.124 127 L CA -0.346 54.515 54.840 0.035 0.000 0.816 127 L CB 0.600 42.695 42.059 0.060 0.000 1.129 127 L HN 0.852 nan 8.230 nan 0.000 0.448 128 K N 0.000 120.405 120.400 0.009 0.000 2.780 128 K HA 0.000 4.250 4.320 -0.116 0.000 0.191 128 K CA 0.000 56.295 56.287 0.013 0.000 0.838 128 K CB 0.000 32.507 32.500 0.012 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543