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 2i7o_1_A DATA FIRST_RESID 1 DATA SEQUENCE AQcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAQTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MWGHLTLK 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 0.000 177.556 177.584 -0.046 0.000 1.274 1 A CA 0.000 52.017 52.037 -0.033 0.000 0.836 1 A CB 0.000 18.989 19.000 -0.019 0.000 0.831 2 Q N 0.221 120.003 119.800 -0.030 0.000 2.571 2 Q HA 0.365 4.720 4.340 0.024 0.000 0.222 2 Q C -1.043 174.950 176.000 -0.012 0.000 1.167 2 Q CA -0.131 55.649 55.803 -0.038 0.000 0.966 2 Q CB 0.553 29.282 28.738 -0.015 0.000 1.274 2 Q HN 0.556 nan 8.270 nan 0.000 0.552 3 c N 1.570 120.115 118.600 -0.092 0.000 2.624 3 c HA 0.353 4.938 4.570 0.024 0.000 0.263 3 c C 0.270 173.972 174.090 -0.648 0.000 1.587 3 c CA -0.477 55.798 56.329 -0.089 0.000 1.718 3 c CB -0.962 41.521 42.510 -0.045 0.000 3.050 3 c HN 0.711 nan 8.230 nan 0.000 0.517 4 S N -0.719 114.575 115.700 -0.675 0.000 2.596 4 S HA 0.839 5.323 4.470 0.024 0.000 0.270 4 S C -1.438 172.837 174.600 -0.542 0.000 1.155 4 S CA -0.626 57.042 58.200 -0.886 0.000 0.827 4 S CB 1.924 64.824 63.200 -0.499 0.000 1.130 4 S HN 0.327 nan 8.310 nan 0.000 0.467 5 V N 0.673 120.291 119.914 -0.493 0.000 3.048 5 V HA 0.554 4.688 4.120 0.024 0.000 0.303 5 V C -2.096 173.819 176.094 -0.299 0.000 1.214 5 V CA -0.642 61.503 62.300 -0.258 0.000 0.984 5 V CB 2.246 34.012 31.823 -0.095 0.000 1.054 5 V HN 1.063 nan 8.190 nan 0.000 0.430 6 D N 5.951 126.223 120.400 -0.214 0.000 2.280 6 D HA 0.513 5.167 4.640 0.024 0.000 0.236 6 D C -0.545 175.638 176.300 -0.195 0.000 1.082 6 D CA -0.036 53.845 54.000 -0.199 0.000 0.834 6 D CB 1.770 42.496 40.800 -0.124 0.000 1.100 6 D HN 0.322 nan 8.370 nan 0.000 0.486 7 I N 1.695 122.118 120.570 -0.246 0.000 2.530 7 I HA 0.257 4.442 4.170 0.024 0.000 0.297 7 I C 0.172 176.273 176.117 -0.027 0.000 1.011 7 I CA -0.652 60.534 61.300 -0.191 0.000 1.107 7 I CB 1.790 39.530 38.000 -0.432 0.000 1.285 7 I HN 0.130 nan 8.210 nan 0.000 0.436 8 Q N 3.064 122.910 119.800 0.077 0.000 2.365 8 Q HA 0.695 5.050 4.340 0.024 0.000 0.269 8 Q C -0.172 175.940 176.000 0.188 0.000 1.061 8 Q CA -0.787 55.085 55.803 0.115 0.000 0.816 8 Q CB 3.028 31.805 28.738 0.066 0.000 1.325 8 Q HN 0.855 nan 8.270 nan 0.000 0.446 9 G N 1.806 110.640 108.800 0.056 0.000 2.557 9 G HA2 0.450 4.424 3.960 0.024 0.000 0.310 9 G HA3 0.450 4.424 3.960 0.024 0.000 0.310 9 G C -0.771 173.915 174.900 -0.356 0.000 1.328 9 G CA -0.446 44.472 45.100 -0.304 0.000 0.945 9 G HN 0.631 nan 8.290 nan 0.000 0.494 10 N N 0.482 119.019 118.700 -0.272 0.000 2.725 10 N HA 0.312 5.067 4.740 0.024 0.000 0.312 10 N C 0.117 175.638 175.510 0.019 0.000 1.295 10 N CA -0.954 52.041 53.050 -0.091 0.000 0.914 10 N CB 0.859 39.333 38.487 -0.022 0.000 1.177 10 N HN 0.129 nan 8.380 nan 0.000 0.601 11 D N -0.920 119.535 120.400 0.091 0.000 2.371 11 D HA -0.046 4.608 4.640 0.024 0.000 0.221 11 D C 0.321 176.615 176.300 -0.011 0.000 0.986 11 D CA 0.851 54.897 54.000 0.076 0.000 0.899 11 D CB -0.035 40.809 40.800 0.073 0.000 0.902 11 D HN 0.547 nan 8.370 nan 0.000 0.530 12 Q N -0.309 119.465 119.800 -0.042 0.000 2.222 12 Q HA 0.214 4.569 4.340 0.024 0.000 0.206 12 Q C 0.368 176.285 176.000 -0.138 0.000 0.877 12 Q CA -0.305 55.454 55.803 -0.073 0.000 0.958 12 Q CB 0.319 29.023 28.738 -0.055 0.000 1.075 12 Q HN 0.135 nan 8.270 nan 0.000 0.483 13 M N 1.226 120.710 119.600 -0.192 0.000 2.297 13 M HA -0.242 4.253 4.480 0.024 0.000 0.200 13 M C -1.504 174.577 176.300 -0.365 0.000 0.414 13 M CA 0.789 55.880 55.300 -0.348 0.000 0.449 13 M CB -0.369 32.002 32.600 -0.381 0.000 1.436 13 M HN 0.148 nan 8.290 nan 0.000 0.912 14 Q N 0.127 119.701 119.800 -0.376 0.000 2.379 14 Q HA 0.518 4.873 4.340 0.024 0.000 0.278 14 Q C -1.132 174.677 176.000 -0.319 0.000 1.068 14 Q CA -0.504 55.109 55.803 -0.317 0.000 0.816 14 Q CB 1.876 30.518 28.738 -0.160 0.000 1.387 14 Q HN 0.295 nan 8.270 nan 0.000 0.413 15 F N 1.858 121.716 119.950 -0.153 0.000 2.380 15 F HA 0.175 4.717 4.527 0.025 0.000 0.321 15 F C 1.685 177.461 175.800 -0.039 0.000 1.103 15 F CA -0.690 57.272 58.000 -0.064 0.000 1.067 15 F CB 0.612 39.666 39.000 0.089 0.000 1.265 15 F HN 0.513 nan 8.300 nan 0.000 0.517 16 N N -0.515 118.321 118.700 0.225 0.000 2.383 16 N HA -0.012 4.743 4.740 0.024 0.000 0.192 16 N C -0.119 175.451 175.510 0.100 0.000 1.141 16 N CA 0.372 53.486 53.050 0.108 0.000 0.851 16 N CB 0.336 38.864 38.487 0.068 0.000 0.976 16 N HN 0.525 nan 8.380 nan 0.000 0.465 17 T N 0.168 114.817 114.554 0.157 0.000 2.957 17 T HA 0.256 4.621 4.350 0.024 0.000 0.336 17 T C -1.237 173.607 174.700 0.240 0.000 1.462 17 T CA -0.699 61.492 62.100 0.150 0.000 1.073 17 T CB 0.810 69.760 68.868 0.136 0.000 1.319 17 T HN 0.251 nan 8.240 nan 0.000 0.485 18 N N 1.687 120.472 118.700 0.142 0.000 2.235 18 N HA 0.513 5.267 4.740 0.024 0.000 0.231 18 N C -0.471 175.158 175.510 0.197 0.000 1.177 18 N CA -0.173 52.889 53.050 0.019 0.000 0.874 18 N CB 1.051 39.317 38.487 -0.369 0.000 1.097 18 N HN 0.719 nan 8.380 nan 0.000 0.518 19 A N 0.399 123.433 122.820 0.357 0.000 2.465 19 A HA 0.674 5.009 4.320 0.024 0.000 0.292 19 A C -1.445 176.338 177.584 0.332 0.000 1.041 19 A CA -0.635 51.620 52.037 0.363 0.000 0.718 19 A CB 0.990 20.122 19.000 0.220 0.000 1.266 19 A HN 0.194 nan 8.150 nan 0.000 0.403 20 I N 1.883 122.672 120.570 0.365 0.000 2.498 20 I HA 0.406 4.590 4.170 0.024 0.000 0.290 20 I C -0.326 175.866 176.117 0.125 0.000 1.032 20 I CA -0.403 61.022 61.300 0.209 0.000 1.073 20 I CB 2.621 40.726 38.000 0.175 0.000 1.251 20 I HN 0.590 nan 8.210 nan 0.000 0.426 21 T N 5.496 120.088 114.554 0.064 0.000 2.794 21 T HA 0.443 4.808 4.350 0.024 0.000 0.280 21 T C -0.298 174.344 174.700 -0.097 0.000 0.987 21 T CA -0.412 61.696 62.100 0.012 0.000 0.993 21 T CB 1.744 70.638 68.868 0.042 0.000 0.939 21 T HN 0.166 nan 8.240 nan 0.000 0.449 22 V N 3.967 123.770 119.914 -0.183 0.000 2.357 22 V HA 0.250 4.385 4.120 0.024 0.000 0.284 22 V C 0.256 176.293 176.094 -0.095 0.000 1.018 22 V CA -0.977 61.134 62.300 -0.315 0.000 0.841 22 V CB 1.486 32.998 31.823 -0.517 0.000 0.991 22 V HN 0.826 nan 8.190 nan 0.000 0.437 23 D N 4.080 124.472 120.400 -0.013 0.000 2.424 23 D HA 0.034 4.688 4.640 0.024 0.000 0.244 23 D C 1.078 177.380 176.300 0.004 0.000 1.134 23 D CA -0.074 53.933 54.000 0.012 0.000 0.881 23 D CB 1.144 41.965 40.800 0.036 0.000 1.191 23 D HN 0.320 nan 8.370 nan 0.000 0.445 24 K N 1.554 121.958 120.400 0.007 0.000 2.360 24 K HA -0.098 4.237 4.320 0.024 0.000 0.201 24 K C 1.477 178.082 176.600 0.009 0.000 1.046 24 K CA 0.531 56.823 56.287 0.008 0.000 0.945 24 K CB -0.185 32.323 32.500 0.014 0.000 0.750 24 K HN 0.472 nan 8.250 nan 0.000 0.464 25 S N -0.908 114.799 115.700 0.011 0.000 2.603 25 S HA 0.002 4.486 4.470 0.024 0.000 0.220 25 S C 0.952 175.556 174.600 0.007 0.000 0.967 25 S CA -0.373 57.832 58.200 0.008 0.000 0.920 25 S CB -0.576 62.630 63.200 0.009 0.000 0.773 25 S HN 0.110 nan 8.310 nan 0.000 0.529 26 c N 2.994 121.601 118.600 0.012 0.000 2.514 26 c HA 0.491 5.076 4.570 0.024 0.000 0.392 26 c C 1.555 175.638 174.090 -0.011 0.000 1.294 26 c CA -0.807 55.529 56.329 0.012 0.000 1.957 26 c CB 0.829 43.377 42.510 0.062 0.000 2.541 26 c HN 0.427 nan 8.230 nan 0.000 0.569 27 K N 1.242 121.627 120.400 -0.025 0.000 2.308 27 K HA 0.066 4.400 4.320 0.024 0.000 0.197 27 K C 0.599 177.161 176.600 -0.064 0.000 1.049 27 K CA 0.736 57.004 56.287 -0.032 0.000 0.991 27 K CB 0.119 32.604 32.500 -0.025 0.000 0.836 27 K HN 0.902 nan 8.250 nan 0.000 0.500 28 Q N -0.889 118.856 119.800 -0.091 0.000 2.389 28 Q HA 0.513 4.867 4.340 0.024 0.000 0.277 28 Q C -1.467 174.417 176.000 -0.193 0.000 1.082 28 Q CA -0.881 54.820 55.803 -0.169 0.000 0.810 28 Q CB 1.862 30.521 28.738 -0.132 0.000 1.374 28 Q HN -0.103 nan 8.270 nan 0.000 0.422 29 F N 0.770 120.345 119.950 -0.625 0.000 2.540 29 F HA 0.599 5.143 4.527 0.028 0.000 0.317 29 F C -1.196 174.309 175.800 -0.493 0.000 1.104 29 F CA -0.270 57.378 58.000 -0.587 0.000 0.913 29 F CB 2.664 41.215 39.000 -0.748 0.000 1.170 29 F HN 0.635 nan 8.300 nan 0.000 0.450 30 T N 4.856 118.895 114.554 -0.857 0.000 2.829 30 T HA 0.612 4.976 4.350 0.024 0.000 0.280 30 T C -1.181 173.151 174.700 -0.612 0.000 0.999 30 T CA -0.585 61.196 62.100 -0.532 0.000 0.983 30 T CB 1.655 70.283 68.868 -0.400 0.000 0.968 30 T HN 0.328 nan 8.240 nan 0.000 0.446 31 V N 4.419 124.104 119.914 -0.381 0.000 2.409 31 V HA 0.426 4.560 4.120 0.024 0.000 0.291 31 V C -0.403 175.435 176.094 -0.427 0.000 1.020 31 V CA -1.045 60.937 62.300 -0.529 0.000 0.848 31 V CB 1.505 32.814 31.823 -0.857 0.000 0.990 31 V HN 0.784 nan 8.190 nan 0.000 0.430 32 N N 4.563 123.031 118.700 -0.387 0.000 2.501 32 N HA 0.413 5.167 4.740 0.024 0.000 0.245 32 N C -0.851 174.524 175.510 -0.225 0.000 0.974 32 N CA -0.407 52.494 53.050 -0.248 0.000 0.941 32 N CB 2.290 40.660 38.487 -0.195 0.000 1.122 32 N HN 0.515 nan 8.380 nan 0.000 0.507 33 L N 2.259 123.392 121.223 -0.150 0.000 2.307 33 L HA 0.481 4.836 4.340 0.024 0.000 0.282 33 L C 0.206 177.100 176.870 0.039 0.000 1.051 33 L CA -0.066 54.748 54.840 -0.045 0.000 0.804 33 L CB 0.988 43.080 42.059 0.055 0.000 1.197 33 L HN 0.561 nan 8.230 nan 0.000 0.431 34 S N 2.599 118.346 115.700 0.078 0.000 2.667 34 S HA 0.548 5.033 4.470 0.024 0.000 0.292 34 S C -0.927 173.796 174.600 0.204 0.000 1.126 34 S CA -0.677 57.593 58.200 0.117 0.000 0.881 34 S CB 1.508 64.749 63.200 0.068 0.000 1.132 34 S HN 0.750 nan 8.310 nan 0.000 0.492 35 H N 1.973 121.105 119.070 0.103 0.000 2.569 35 H HA 0.494 5.065 4.556 0.025 0.000 0.247 35 H C -2.983 172.397 175.328 0.086 0.000 1.346 35 H CA -1.974 54.154 56.048 0.133 0.000 1.502 35 H CB 0.962 30.813 29.762 0.148 0.000 1.512 35 H HN 0.496 nan 8.280 nan 0.000 0.502 36 P HA 0.392 nan 4.420 nan 0.000 0.272 36 P C 0.442 177.913 177.300 0.285 0.000 1.230 36 P CA 0.644 63.867 63.100 0.205 0.000 0.788 36 P CB 1.607 33.374 31.700 0.112 0.000 0.949 37 G N 1.395 110.286 108.800 0.152 0.000 2.343 37 G HA2 -0.132 3.842 3.960 0.024 0.000 0.562 37 G HA3 -0.132 3.842 3.960 0.024 0.000 0.562 37 G C -0.089 174.831 174.900 0.034 0.000 1.269 37 G CA -0.390 44.782 45.100 0.120 0.000 1.011 37 G HN 0.475 nan 8.290 nan 0.000 0.498 38 N N -0.767 117.938 118.700 0.009 0.000 2.193 38 N HA 0.160 4.915 4.740 0.024 0.000 0.210 38 N C 0.833 176.304 175.510 -0.065 0.000 1.215 38 N CA -0.022 53.009 53.050 -0.032 0.000 0.901 38 N CB 0.684 39.165 38.487 -0.011 0.000 1.060 38 N HN 0.468 nan 8.380 nan 0.000 0.508 39 L N 3.608 124.795 121.223 -0.060 0.000 2.426 39 L HA 0.223 4.578 4.340 0.024 0.000 0.271 39 L C -1.826 174.955 176.870 -0.147 0.000 1.169 39 L CA -1.174 53.623 54.840 -0.071 0.000 0.836 39 L CB 0.374 42.417 42.059 -0.027 0.000 1.112 39 L HN -0.112 nan 8.230 nan 0.000 0.465 40 P HA 0.120 nan 4.420 nan 0.000 0.276 40 P C -0.187 177.082 177.300 -0.051 0.000 1.261 40 P CA -0.586 62.468 63.100 -0.076 0.000 0.800 40 P CB 0.917 32.602 31.700 -0.025 0.000 1.066 41 K N 0.901 121.296 120.400 -0.008 0.000 2.113 41 K HA -0.163 4.172 4.320 0.024 0.000 0.208 41 K C 1.725 178.441 176.600 0.193 0.000 1.047 41 K CA 1.834 58.165 56.287 0.074 0.000 0.928 41 K CB -0.588 31.972 32.500 0.099 0.000 0.716 41 K HN 0.586 nan 8.250 nan 0.000 0.446 42 N N 0.857 119.662 118.700 0.176 0.000 2.244 42 N HA -0.116 4.639 4.740 0.024 0.000 0.183 42 N C 1.762 177.466 175.510 0.324 0.000 1.016 42 N CA 1.204 54.417 53.050 0.272 0.000 0.866 42 N CB -0.401 38.179 38.487 0.156 0.000 0.980 42 N HN -0.003 nan 8.380 nan 0.000 0.430 43 V N -0.106 119.890 119.914 0.137 0.000 2.685 43 V HA 0.114 4.249 4.120 0.024 0.000 0.244 43 V C 1.164 177.172 176.094 -0.144 0.000 1.054 43 V CA 0.985 63.329 62.300 0.073 0.000 1.076 43 V CB -0.281 31.560 31.823 0.029 0.000 0.725 43 V HN 0.274 nan 8.190 nan 0.000 0.467 44 M N 0.751 120.199 119.600 -0.254 0.000 3.718 44 M HA 0.515 5.009 4.480 0.024 0.000 0.421 44 M C 0.086 176.078 176.300 -0.513 0.000 1.795 44 M CA -0.279 54.754 55.300 -0.445 0.000 0.603 44 M CB 0.410 32.895 32.600 -0.192 0.000 1.428 44 M HN 0.125 nan 8.290 nan 0.000 0.514 45 G N 0.674 109.157 108.800 -0.528 0.000 2.467 45 G HA2 0.481 4.455 3.960 0.024 0.000 0.257 45 G HA3 0.481 4.455 3.960 0.024 0.000 0.257 45 G C -0.932 173.887 174.900 -0.135 0.000 1.227 45 G CA -0.109 44.932 45.100 -0.099 0.000 0.835 45 G HN 0.607 nan 8.290 nan 0.000 0.556 46 H N 0.501 119.733 119.070 0.270 0.000 2.717 46 H HA 0.403 4.973 4.556 0.024 0.000 0.366 46 H C -0.216 175.292 175.328 0.299 0.000 1.132 46 H CA -0.810 55.384 56.048 0.244 0.000 1.180 46 H CB 2.381 32.205 29.762 0.103 0.000 1.678 46 H HN 0.710 nan 8.280 nan 0.000 0.537 47 N N 0.599 119.584 118.700 0.474 0.000 2.629 47 N HA 0.167 4.921 4.740 0.024 0.000 0.279 47 N C -1.416 174.384 175.510 0.485 0.000 1.344 47 N CA -0.975 52.319 53.050 0.406 0.000 0.789 47 N CB 2.049 40.719 38.487 0.304 0.000 1.508 47 N HN 0.568 nan 8.380 nan 0.000 0.516 48 W N 1.605 123.008 121.300 0.171 0.000 2.475 48 W HA 0.664 5.337 4.660 0.023 0.000 0.320 48 W C -2.074 174.407 176.519 -0.063 0.000 1.022 48 W CA -0.616 56.768 57.345 0.066 0.000 1.240 48 W CB 0.986 30.420 29.460 -0.044 0.000 1.328 48 W HN 0.316 nan 8.180 nan 0.000 0.439 49 V N 7.605 127.228 119.914 -0.485 0.000 2.656 49 V HA 0.438 4.573 4.120 0.024 0.000 0.307 49 V C -0.782 174.746 176.094 -0.944 0.000 1.051 49 V CA -0.884 61.066 62.300 -0.583 0.000 0.893 49 V CB 1.839 33.305 31.823 -0.595 0.000 0.999 49 V HN 0.409 nan 8.190 nan 0.000 0.426 50 L N 4.698 125.631 121.223 -0.484 0.000 2.356 50 L HA 0.923 5.277 4.340 0.024 0.000 0.277 50 L C -0.054 176.776 176.870 -0.067 0.000 0.996 50 L CA 0.513 55.173 54.840 -0.301 0.000 0.822 50 L CB 1.842 43.746 42.059 -0.258 0.000 1.256 50 L HN 0.952 nan 8.230 nan 0.000 0.413 51 S N 1.149 116.953 115.700 0.174 0.000 2.688 51 S HA 0.719 5.204 4.470 0.024 0.000 0.275 51 S C -0.373 174.428 174.600 0.336 0.000 1.175 51 S CA -0.166 58.197 58.200 0.272 0.000 0.818 51 S CB 1.025 64.417 63.200 0.319 0.000 1.157 51 S HN 0.849 nan 8.310 nan 0.000 0.482 52 T N -1.118 113.569 114.554 0.221 0.000 2.828 52 T HA 0.618 4.983 4.350 0.024 0.000 0.290 52 T C 1.652 176.346 174.700 -0.010 0.000 1.019 52 T CA -0.194 61.910 62.100 0.007 0.000 1.031 52 T CB 0.505 69.327 68.868 -0.077 0.000 1.001 52 T HN 1.348 nan 8.240 nan 0.000 0.531 53 A N 1.597 124.364 122.820 -0.089 0.000 1.908 53 A HA 0.114 4.449 4.320 0.024 0.000 0.218 53 A C 2.670 180.189 177.584 -0.109 0.000 1.181 53 A CA 1.909 53.886 52.037 -0.099 0.000 0.627 53 A CB -1.573 17.365 19.000 -0.102 0.000 0.818 53 A HN 1.296 nan 8.150 nan 0.000 0.445 54 A N -0.505 122.261 122.820 -0.091 0.000 1.972 54 A HA -0.164 4.170 4.320 0.024 0.000 0.219 54 A C 1.605 179.148 177.584 -0.068 0.000 1.169 54 A CA 1.865 53.855 52.037 -0.078 0.000 0.635 54 A CB -0.388 18.575 19.000 -0.062 0.000 0.810 54 A HN 0.467 nan 8.150 nan 0.000 0.446 55 D N -1.427 118.947 120.400 -0.044 0.000 2.354 55 D HA 0.039 4.694 4.640 0.024 0.000 0.209 55 D C 1.697 177.962 176.300 -0.059 0.000 1.015 55 D CA 0.376 54.362 54.000 -0.022 0.000 0.867 55 D CB -0.122 40.700 40.800 0.036 0.000 0.933 55 D HN 0.533 nan 8.370 nan 0.000 0.520 56 M N 0.575 120.088 119.600 -0.145 0.000 2.073 56 M HA -0.329 4.166 4.480 0.024 0.000 0.258 56 M C 2.156 178.213 176.300 -0.406 0.000 1.070 56 M CA 1.755 56.807 55.300 -0.413 0.000 1.103 56 M CB 0.113 32.360 32.600 -0.588 0.000 1.321 56 M HN -0.167 nan 8.290 nan 0.000 0.405 57 Q N 0.092 119.724 119.800 -0.279 0.000 2.061 57 Q HA -0.108 4.247 4.340 0.024 0.000 0.204 57 Q C 1.842 177.762 176.000 -0.133 0.000 0.984 57 Q CA 2.475 58.152 55.803 -0.209 0.000 0.846 57 Q CB -1.059 27.584 28.738 -0.159 0.000 0.902 57 Q HN 0.662 nan 8.270 nan 0.000 0.421 58 G N -0.694 108.050 108.800 -0.092 0.000 2.422 58 G HA2 -0.187 3.788 3.960 0.024 0.000 0.218 58 G HA3 -0.187 3.788 3.960 0.024 0.000 0.218 58 G C 1.447 176.340 174.900 -0.013 0.000 1.146 58 G CA 0.986 46.060 45.100 -0.043 0.000 0.769 58 G HN 0.313 nan 8.290 nan 0.000 0.547 59 V N 0.453 120.368 119.914 0.002 0.000 2.358 59 V HA -0.151 3.984 4.120 0.024 0.000 0.246 59 V C 3.005 179.156 176.094 0.094 0.000 1.047 59 V CA 1.399 63.752 62.300 0.089 0.000 1.035 59 V CB -0.253 31.704 31.823 0.224 0.000 0.658 59 V HN 0.249 nan 8.190 nan 0.000 0.452 60 V N -0.215 119.702 119.914 0.005 0.000 2.307 60 V HA -0.257 3.877 4.120 0.024 0.000 0.245 60 V C 2.579 178.672 176.094 -0.002 0.000 1.045 60 V CA 2.636 64.941 62.300 0.009 0.000 1.024 60 V CB -0.978 30.778 31.823 -0.112 0.000 0.651 60 V HN 0.590 nan 8.190 nan 0.000 0.449 61 T N -0.273 114.263 114.554 -0.029 0.000 2.708 61 T HA -0.186 4.178 4.350 0.024 0.000 0.266 61 T C 1.632 176.333 174.700 0.002 0.000 1.037 61 T CA 1.738 63.823 62.100 -0.024 0.000 1.146 61 T CB -0.377 68.471 68.868 -0.034 0.000 0.865 61 T HN 0.465 nan 8.240 nan 0.000 0.435 62 D N 0.672 121.082 120.400 0.016 0.000 2.219 62 D HA 0.023 4.677 4.640 0.024 0.000 0.205 62 D C 2.293 178.626 176.300 0.055 0.000 0.970 62 D CA 0.865 54.883 54.000 0.030 0.000 0.851 62 D CB -0.687 40.132 40.800 0.032 0.000 0.943 62 D HN 0.471 nan 8.370 nan 0.000 0.488 63 G N 1.053 109.899 108.800 0.077 0.000 2.421 63 G HA2 -0.274 3.701 3.960 0.024 0.000 0.216 63 G HA3 -0.274 3.701 3.960 0.024 0.000 0.216 63 G C 1.577 176.572 174.900 0.158 0.000 1.171 63 G CA 0.772 45.946 45.100 0.123 0.000 0.775 63 G HN 0.234 nan 8.290 nan 0.000 0.543 64 M N 0.973 120.620 119.600 0.078 0.000 2.108 64 M HA 0.004 4.499 4.480 0.024 0.000 0.261 64 M C 2.700 179.071 176.300 0.119 0.000 1.066 64 M CA 1.910 57.242 55.300 0.053 0.000 1.107 64 M CB -0.117 32.436 32.600 -0.077 0.000 1.356 64 M HN 0.257 nan 8.290 nan 0.000 0.406 65 A N -0.663 122.193 122.820 0.061 0.000 2.019 65 A HA -0.118 4.216 4.320 0.024 0.000 0.219 65 A C 2.084 179.693 177.584 0.041 0.000 1.164 65 A CA 2.029 54.090 52.037 0.042 0.000 0.644 65 A CB -0.776 18.237 19.000 0.022 0.000 0.805 65 A HN 0.626 nan 8.150 nan 0.000 0.449 66 S N -1.250 114.483 115.700 0.054 0.000 2.428 66 S HA 0.360 4.845 4.470 0.024 0.000 0.230 66 S C 1.121 175.692 174.600 -0.049 0.000 1.014 66 S CA 0.826 59.034 58.200 0.013 0.000 0.957 66 S CB -0.451 62.762 63.200 0.022 0.000 0.784 66 S HN 1.748 nan 8.310 nan 0.000 0.499 67 G N 0.675 109.440 108.800 -0.059 0.000 2.690 67 G HA2 -0.129 3.845 3.960 0.024 0.000 0.686 67 G HA3 -0.129 3.845 3.960 0.024 0.000 0.686 67 G C 0.039 174.432 174.900 -0.845 0.000 1.277 67 G CA -0.276 44.650 45.100 -0.291 0.000 0.799 67 G HN 0.256 nan 8.290 nan 0.000 0.613 68 L N 0.131 120.687 121.223 -1.113 0.000 2.079 68 L HA 0.029 4.384 4.340 0.024 0.000 0.210 68 L C 2.280 178.867 176.870 -0.471 0.000 1.081 68 L CA 2.978 57.173 54.840 -1.076 0.000 0.752 68 L CB -0.393 41.358 42.059 -0.512 0.000 0.896 68 L HN 0.662 nan 8.230 nan 0.000 0.433 69 D N -0.366 119.854 120.400 -0.300 0.000 2.350 69 D HA -0.129 4.526 4.640 0.024 0.000 0.216 69 D C 1.156 177.377 176.300 -0.133 0.000 0.968 69 D CA 0.861 54.764 54.000 -0.162 0.000 0.894 69 D CB 0.107 40.841 40.800 -0.110 0.000 0.909 69 D HN 0.477 nan 8.370 nan 0.000 0.520 70 K N 0.644 120.939 120.400 -0.175 0.000 2.537 70 K HA 0.045 4.380 4.320 0.024 0.000 0.206 70 K C -0.549 175.999 176.600 -0.088 0.000 1.041 70 K CA -0.230 55.997 56.287 -0.100 0.000 1.090 70 K CB 1.034 33.489 32.500 -0.074 0.000 0.833 70 K HN -0.237 nan 8.250 nan 0.000 0.493 71 D N 0.411 120.727 120.400 -0.140 0.000 2.811 71 D HA -0.217 4.438 4.640 0.024 0.000 0.231 71 D C -0.927 175.403 176.300 0.051 0.000 1.157 71 D CA 0.906 54.879 54.000 -0.045 0.000 0.716 71 D CB -1.455 39.375 40.800 0.051 0.000 1.077 71 D HN 0.337 nan 8.370 nan 0.000 0.428 72 Y N -3.285 117.009 120.300 -0.011 0.000 3.305 72 Y HA -0.208 4.356 4.550 0.024 0.000 0.212 72 Y C 0.049 175.960 175.900 0.019 0.000 1.248 72 Y CA 0.448 58.529 58.100 -0.032 0.000 1.359 72 Y CB -1.326 37.081 38.460 -0.088 0.000 1.407 72 Y HN 0.324 nan 8.280 nan 0.000 0.572 73 L N 0.262 121.559 121.223 0.123 0.000 2.470 73 L HA 0.434 4.788 4.340 0.024 0.000 0.268 73 L C -0.205 176.706 176.870 0.069 0.000 0.964 73 L CA -1.415 53.492 54.840 0.111 0.000 0.839 73 L CB 1.549 43.672 42.059 0.107 0.000 1.276 73 L HN 0.119 nan 8.230 nan 0.000 0.403 74 K N 5.627 126.068 120.400 0.068 0.000 2.447 74 K HA 0.279 4.614 4.320 0.024 0.000 0.281 74 K C -2.240 174.384 176.600 0.041 0.000 1.031 74 K CA -1.070 55.245 56.287 0.047 0.000 1.019 74 K CB 0.600 33.127 32.500 0.046 0.000 0.918 74 K HN 0.337 nan 8.250 nan 0.000 0.476 75 P HA -0.065 nan 4.420 nan 0.000 0.267 75 P C -1.082 176.235 177.300 0.028 0.000 1.200 75 P CA 0.497 63.613 63.100 0.026 0.000 0.772 75 P CB 0.392 32.102 31.700 0.016 0.000 0.855 76 D N 0.358 120.776 120.400 0.030 0.000 2.737 76 D HA -0.258 4.396 4.640 0.024 0.000 0.233 76 D C -0.490 175.831 176.300 0.034 0.000 1.155 76 D CA 0.651 54.669 54.000 0.030 0.000 0.667 76 D CB -2.123 38.691 40.800 0.025 0.000 1.060 76 D HN 0.282 nan 8.370 nan 0.000 0.427 77 D N 0.196 120.620 120.400 0.041 0.000 2.363 77 D HA 0.092 4.747 4.640 0.024 0.000 0.263 77 D C 1.354 177.682 176.300 0.047 0.000 1.258 77 D CA 0.684 54.711 54.000 0.046 0.000 0.907 77 D CB 0.768 41.603 40.800 0.059 0.000 1.107 77 D HN 0.288 nan 8.370 nan 0.000 0.495 78 S N 3.723 119.448 115.700 0.042 0.000 2.507 78 S HA -0.099 4.386 4.470 0.024 0.000 0.235 78 S C 1.525 176.156 174.600 0.052 0.000 0.988 78 S CA 0.406 58.632 58.200 0.043 0.000 0.944 78 S CB 0.074 63.296 63.200 0.037 0.000 0.762 78 S HN 0.485 nan 8.310 nan 0.000 0.526 79 R N 0.453 120.988 120.500 0.059 0.000 2.240 79 R HA 0.228 4.583 4.340 0.024 0.000 0.203 79 R C -0.209 176.144 176.300 0.088 0.000 1.011 79 R CA 0.205 56.349 56.100 0.074 0.000 1.007 79 R CB -0.013 30.332 30.300 0.075 0.000 0.911 79 R HN 0.282 nan 8.270 nan 0.000 0.468 80 V N 1.764 121.722 119.914 0.073 0.000 2.427 80 V HA 0.012 4.147 4.120 0.024 0.000 0.268 80 V C 1.112 177.217 176.094 0.018 0.000 1.046 80 V CA 0.160 62.491 62.300 0.053 0.000 0.970 80 V CB 1.288 33.141 31.823 0.049 0.000 1.001 80 V HN 0.149 nan 8.190 nan 0.000 0.476 81 I N 4.301 124.856 120.570 -0.025 0.000 2.852 81 I HA 0.355 4.540 4.170 0.024 0.000 0.264 81 I C 0.950 176.987 176.117 -0.134 0.000 1.179 81 I CA 0.934 62.184 61.300 -0.083 0.000 1.480 81 I CB 0.341 38.239 38.000 -0.169 0.000 1.111 81 I HN 0.735 nan 8.210 nan 0.000 0.441 82 A N 0.255 122.984 122.820 -0.151 0.000 2.589 82 A HA 0.709 5.043 4.320 0.024 0.000 0.296 82 A C -1.424 176.162 177.584 0.003 0.000 1.062 82 A CA -0.577 51.408 52.037 -0.086 0.000 0.686 82 A CB 1.058 19.898 19.000 -0.268 0.000 1.282 82 A HN 0.179 nan 8.150 nan 0.000 0.404 83 Q N -0.060 119.788 119.800 0.080 0.000 2.391 83 Q HA 0.746 5.101 4.340 0.024 0.000 0.279 83 Q C -0.692 175.392 176.000 0.140 0.000 1.028 83 Q CA -0.567 55.301 55.803 0.109 0.000 0.836 83 Q CB 1.724 30.503 28.738 0.068 0.000 1.414 83 Q HN 1.026 nan 8.270 nan 0.000 0.397 84 T N -1.593 113.068 114.554 0.178 0.000 2.937 84 T HA 0.595 4.960 4.350 0.024 0.000 0.283 84 T C -0.076 174.711 174.700 0.146 0.000 1.012 84 T CA -0.879 61.312 62.100 0.152 0.000 0.997 84 T CB 1.334 70.308 68.868 0.177 0.000 1.136 84 T HN 0.781 nan 8.240 nan 0.000 0.551 85 K N 0.156 120.631 120.400 0.125 0.000 2.120 85 K HA 0.530 4.864 4.320 0.024 0.000 0.245 85 K C -0.467 176.232 176.600 0.165 0.000 1.024 85 K CA -1.013 55.346 56.287 0.121 0.000 0.906 85 K CB 0.273 32.827 32.500 0.090 0.000 1.051 85 K HN 0.418 nan 8.250 nan 0.000 0.491 86 L N 2.644 123.967 121.223 0.166 0.000 2.319 86 L HA 0.320 4.674 4.340 0.024 0.000 0.280 86 L C -0.479 176.506 176.870 0.193 0.000 1.099 86 L CA -0.087 54.885 54.840 0.220 0.000 0.828 86 L CB 0.278 42.476 42.059 0.232 0.000 1.150 86 L HN 0.702 nan 8.230 nan 0.000 0.442 87 I N 1.753 122.462 120.570 0.231 0.000 2.740 87 I HA 0.911 5.096 4.170 0.024 0.000 0.303 87 I C 0.245 176.484 176.117 0.203 0.000 1.044 87 I CA -0.680 60.736 61.300 0.193 0.000 1.064 87 I CB 1.916 40.036 38.000 0.199 0.000 1.249 87 I HN 0.604 nan 8.210 nan 0.000 0.433 88 G N 2.390 111.228 108.800 0.062 0.000 2.552 88 G HA2 0.460 4.435 3.960 0.024 0.000 0.318 88 G HA3 0.460 4.435 3.960 0.024 0.000 0.318 88 G C -0.698 173.966 174.900 -0.393 0.000 1.240 88 G CA -0.831 44.187 45.100 -0.136 0.000 1.002 88 G HN 0.699 nan 8.290 nan 0.000 0.493 89 S N -0.940 114.283 115.700 -0.794 0.000 2.552 89 S HA 0.379 4.863 4.470 0.024 0.000 0.289 89 S C 1.467 175.950 174.600 -0.195 0.000 1.304 89 S CA 1.142 58.971 58.200 -0.617 0.000 1.063 89 S CB 0.754 63.699 63.200 -0.425 0.000 0.848 89 S HN 1.991 nan 8.310 nan 0.000 0.499 90 G N 2.421 111.181 108.800 -0.066 0.000 2.253 90 G HA2 -0.213 3.761 3.960 0.024 0.000 0.251 90 G HA3 -0.213 3.761 3.960 0.024 0.000 0.251 90 G C -0.116 174.789 174.900 0.008 0.000 0.998 90 G CA 0.178 45.268 45.100 -0.016 0.000 0.621 90 G HN 0.652 nan 8.290 nan 0.000 0.524 91 E N 0.181 120.392 120.200 0.018 0.000 2.267 91 E HA 0.754 5.119 4.350 0.024 0.000 0.258 91 E C 0.001 176.645 176.600 0.073 0.000 1.074 91 E CA -0.503 55.922 56.400 0.041 0.000 0.915 91 E CB 1.039 30.764 29.700 0.042 0.000 1.186 91 E HN 0.322 nan 8.360 nan 0.000 0.439 92 K N 0.380 120.816 120.400 0.060 0.000 2.555 92 K HA 0.455 4.790 4.320 0.024 0.000 0.279 92 K C -1.670 174.958 176.600 0.048 0.000 0.986 92 K CA -0.824 55.498 56.287 0.058 0.000 0.880 92 K CB 2.142 34.659 32.500 0.029 0.000 1.474 92 K HN 0.387 nan 8.250 nan 0.000 0.433 93 D N -0.285 120.138 120.400 0.038 0.000 2.706 93 D HA 0.363 5.017 4.640 0.024 0.000 0.225 93 D C -1.687 174.607 176.300 -0.010 0.000 1.241 93 D CA -0.126 53.890 54.000 0.027 0.000 0.784 93 D CB 2.117 42.953 40.800 0.060 0.000 1.521 93 D HN 0.371 nan 8.370 nan 0.000 0.461 94 S N 0.459 116.144 115.700 -0.025 0.000 2.568 94 S HA 0.820 5.304 4.470 0.024 0.000 0.293 94 S C -1.392 173.185 174.600 -0.037 0.000 1.089 94 S CA -0.745 57.414 58.200 -0.068 0.000 0.945 94 S CB 2.017 65.166 63.200 -0.086 0.000 1.077 94 S HN 0.421 nan 8.310 nan 0.000 0.485 95 V N 1.972 121.855 119.914 -0.050 0.000 2.808 95 V HA 0.735 4.870 4.120 0.024 0.000 0.308 95 V C -1.224 174.896 176.094 0.044 0.000 1.099 95 V CA -0.106 62.210 62.300 0.026 0.000 0.920 95 V CB 2.292 34.168 31.823 0.088 0.000 1.014 95 V HN 0.930 nan 8.190 nan 0.000 0.425 96 T N 7.377 121.972 114.554 0.068 0.000 2.841 96 T HA 0.781 5.146 4.350 0.024 0.000 0.283 96 T C -0.935 173.857 174.700 0.154 0.000 1.000 96 T CA -0.147 61.969 62.100 0.026 0.000 0.977 96 T CB 1.117 69.950 68.868 -0.058 0.000 0.979 96 T HN 0.761 nan 8.240 nan 0.000 0.446 97 F N -0.604 119.365 119.950 0.033 0.000 2.613 97 F HA 0.725 5.264 4.527 0.020 0.000 0.314 97 F C -0.925 174.898 175.800 0.040 0.000 1.075 97 F CA -1.477 56.545 58.000 0.037 0.000 0.945 97 F CB 0.838 39.866 39.000 0.046 0.000 1.310 97 F HN 0.203 nan 8.300 nan 0.000 0.467 98 D N 1.689 122.178 120.400 0.149 0.000 2.348 98 D HA 0.191 4.845 4.640 0.024 0.000 0.253 98 D C 1.225 177.577 176.300 0.087 0.000 1.161 98 D CA -0.145 53.883 54.000 0.045 0.000 0.876 98 D CB 2.127 42.968 40.800 0.068 0.000 1.160 98 D HN 0.484 nan 8.370 nan 0.000 0.459 99 V N 2.390 122.283 119.914 -0.035 0.000 2.720 99 V HA -0.234 3.900 4.120 0.024 0.000 0.256 99 V C 2.317 178.439 176.094 0.046 0.000 1.082 99 V CA 1.993 64.294 62.300 0.001 0.000 1.101 99 V CB -0.618 31.178 31.823 -0.044 0.000 0.693 99 V HN 0.625 nan 8.190 nan 0.000 0.479 100 S N -0.054 115.673 115.700 0.045 0.000 2.469 100 S HA -0.192 4.292 4.470 0.024 0.000 0.238 100 S C 1.765 176.401 174.600 0.060 0.000 0.998 100 S CA 1.075 59.304 58.200 0.048 0.000 0.957 100 S CB -0.424 62.801 63.200 0.041 0.000 0.764 100 S HN 0.654 nan 8.310 nan 0.000 0.514 101 K N 0.748 121.191 120.400 0.070 0.000 2.365 101 K HA 0.198 4.532 4.320 0.024 0.000 0.199 101 K C 0.171 176.751 176.600 -0.032 0.000 1.045 101 K CA 0.372 56.686 56.287 0.045 0.000 0.962 101 K CB -0.281 32.254 32.500 0.058 0.000 0.759 101 K HN 0.428 nan 8.250 nan 0.000 0.469 102 L N 3.115 124.289 121.223 -0.081 0.000 2.384 102 L HA 0.069 4.423 4.340 0.024 0.000 0.258 102 L C -0.117 176.890 176.870 0.229 0.000 1.266 102 L CA -0.380 54.351 54.840 -0.181 0.000 1.162 102 L CB -0.301 41.666 42.059 -0.154 0.000 1.375 102 L HN -0.048 nan 8.230 nan 0.000 0.420 103 K N 1.656 122.272 120.400 0.359 0.000 2.527 103 K HA -0.023 4.312 4.320 0.024 0.000 0.278 103 K C 0.263 176.990 176.600 0.212 0.000 0.981 103 K CA 0.064 56.500 56.287 0.249 0.000 1.009 103 K CB 0.538 33.165 32.500 0.211 0.000 0.895 103 K HN 0.286 nan 8.250 nan 0.000 0.493 104 E N -0.013 120.262 120.200 0.125 0.000 2.452 104 E HA 0.119 4.483 4.350 0.024 0.000 0.261 104 E C 0.747 177.380 176.600 0.056 0.000 0.987 104 E CA 1.501 57.953 56.400 0.087 0.000 0.926 104 E CB 0.175 29.911 29.700 0.060 0.000 0.934 104 E HN 0.691 nan 8.360 nan 0.000 0.452 105 G N 3.142 111.964 108.800 0.037 0.000 2.198 105 G HA2 -0.262 3.712 3.960 0.024 0.000 0.257 105 G HA3 -0.262 3.712 3.960 0.024 0.000 0.257 105 G C -0.304 174.572 174.900 -0.041 0.000 1.042 105 G CA 0.183 45.284 45.100 0.002 0.000 0.791 105 G HN 0.433 nan 8.290 nan 0.000 0.502 106 E N -0.711 119.442 120.200 -0.077 0.000 2.272 106 E HA 0.432 4.797 4.350 0.024 0.000 0.269 106 E C -0.630 175.735 176.600 -0.391 0.000 0.877 106 E CA -0.935 55.303 56.400 -0.270 0.000 0.755 106 E CB 1.845 31.313 29.700 -0.388 0.000 1.192 106 E HN 0.168 nan 8.360 nan 0.000 0.422 107 Q N 2.497 122.080 119.800 -0.362 0.000 2.314 107 Q HA 0.249 4.603 4.340 0.024 0.000 0.259 107 Q C -1.804 173.992 176.000 -0.339 0.000 0.951 107 Q CA -0.308 55.364 55.803 -0.217 0.000 0.909 107 Q CB 0.392 29.101 28.738 -0.049 0.000 1.236 107 Q HN 0.339 nan 8.270 nan 0.000 0.444 108 Y N 3.238 123.601 120.300 0.105 0.000 2.334 108 Y HA 0.519 5.077 4.550 0.014 0.000 0.328 108 Y C 0.120 176.088 175.900 0.112 0.000 1.130 108 Y CA -0.584 57.575 58.100 0.098 0.000 1.163 108 Y CB 1.169 39.683 38.460 0.090 0.000 1.207 108 Y HN 0.430 nan 8.280 nan 0.000 0.471 109 M N 4.458 124.202 119.600 0.241 0.000 2.465 109 M HA 0.393 4.887 4.480 0.024 0.000 0.316 109 M C -1.068 175.357 176.300 0.209 0.000 1.121 109 M CA -0.910 54.472 55.300 0.137 0.000 0.934 109 M CB 1.702 34.344 32.600 0.069 0.000 1.692 109 M HN 0.615 nan 8.290 nan 0.000 0.444 110 F N 1.575 121.493 119.950 -0.054 0.000 2.522 110 F HA 0.968 5.508 4.527 0.022 0.000 0.324 110 F C -1.149 174.485 175.800 -0.277 0.000 1.077 110 F CA -1.206 56.439 58.000 -0.592 0.000 0.944 110 F CB 1.205 39.447 39.000 -1.264 0.000 1.175 110 F HN 0.532 nan 8.300 nan 0.000 0.468 111 F N 0.276 120.141 119.950 -0.141 0.000 2.807 111 F HA 0.568 5.107 4.527 0.020 0.000 0.316 111 F C -1.537 174.411 175.800 0.247 0.000 1.162 111 F CA -1.971 56.110 58.000 0.135 0.000 0.910 111 F CB 0.387 39.425 39.000 0.064 0.000 1.314 111 F HN 0.855 nan 8.300 nan 0.000 0.454 112 C N 1.359 120.955 119.300 0.493 0.000 2.341 112 C HA 0.667 5.141 4.460 0.024 0.000 0.338 112 C C 1.331 176.563 174.990 0.403 0.000 1.257 112 C CA 0.609 59.863 59.018 0.393 0.000 1.883 112 C CB 0.721 28.640 27.740 0.297 0.000 2.334 112 C HN 1.061 nan 8.230 nan 0.000 0.524 113 T N 2.014 116.769 114.554 0.336 0.000 3.086 113 T HA 0.171 4.535 4.350 0.024 0.000 0.250 113 T C 0.231 174.977 174.700 0.077 0.000 1.074 113 T CA -0.198 62.057 62.100 0.257 0.000 0.988 113 T CB -0.365 68.661 68.868 0.263 0.000 0.988 113 T HN 0.626 nan 8.240 nan 0.000 0.530 114 F N 3.776 123.651 119.950 -0.124 0.000 2.572 114 F HA 0.330 4.872 4.527 0.024 0.000 0.370 114 F C -2.324 173.102 175.800 -0.625 0.000 1.103 114 F CA -2.524 55.156 58.000 -0.533 0.000 1.286 114 F CB 0.330 38.895 39.000 -0.724 0.000 1.105 114 F HN -0.047 nan 8.300 nan 0.000 0.583 115 P HA 0.045 nan 4.420 nan 0.000 0.252 115 P C 0.494 177.770 177.300 -0.039 0.000 1.147 115 P CA 2.033 64.854 63.100 -0.465 0.000 0.779 115 P CB -0.083 31.223 31.700 -0.657 0.000 0.733 116 G N 2.590 111.403 108.800 0.022 0.000 2.267 116 G HA2 -0.361 3.614 3.960 0.024 0.000 0.257 116 G HA3 -0.361 3.614 3.960 0.024 0.000 0.257 116 G C 1.144 176.191 174.900 0.246 0.000 0.998 116 G CA 0.384 45.561 45.100 0.129 0.000 0.620 116 G HN 0.652 nan 8.290 nan 0.000 0.529 117 H N 1.169 120.313 119.070 0.124 0.000 2.421 117 H HA -0.061 4.510 4.556 0.024 0.000 0.298 117 H C 2.933 178.307 175.328 0.077 0.000 1.087 117 H CA 1.455 57.556 56.048 0.088 0.000 1.330 117 H CB 0.055 29.887 29.762 0.116 0.000 1.388 117 H HN 0.673 nan 8.280 nan 0.000 0.526 118 S N 0.899 116.743 115.700 0.240 0.000 2.493 118 S HA -0.106 4.379 4.470 0.024 0.000 0.243 118 S C 2.272 177.008 174.600 0.227 0.000 0.991 118 S CA 0.555 58.887 58.200 0.221 0.000 0.957 118 S CB -0.187 63.087 63.200 0.123 0.000 0.756 118 S HN 0.453 nan 8.310 nan 0.000 0.521 119 A N 1.586 124.504 122.820 0.163 0.000 1.940 119 A HA 0.143 4.477 4.320 0.024 0.000 0.219 119 A C 2.212 179.972 177.584 0.293 0.000 1.176 119 A CA 1.491 53.617 52.037 0.148 0.000 0.631 119 A CB -0.473 18.581 19.000 0.089 0.000 0.814 119 A HN 0.593 nan 8.150 nan 0.000 0.446 120 L N -2.249 119.103 121.223 0.215 0.000 2.609 120 L HA 0.270 4.624 4.340 0.024 0.000 0.230 120 L C 0.641 177.461 176.870 -0.082 0.000 1.064 120 L CA -0.039 54.863 54.840 0.104 0.000 0.873 120 L CB 0.078 42.119 42.059 -0.030 0.000 1.139 120 L HN 0.245 nan 8.230 nan 0.000 0.490 121 M N 2.539 122.124 119.600 -0.025 0.000 2.923 121 M HA 0.174 4.669 4.480 0.024 0.000 0.311 121 M C -1.268 175.181 176.300 0.248 0.000 1.376 121 M CA 0.128 55.348 55.300 -0.133 0.000 1.468 121 M CB -0.115 32.168 32.600 -0.529 0.000 1.151 121 M HN 0.170 nan 8.290 nan 0.000 0.517 122 W N 0.495 121.859 121.300 0.107 0.000 3.075 122 W HA 0.880 5.554 4.660 0.023 0.000 0.334 122 W C -1.009 175.204 176.519 -0.510 0.000 1.243 122 W CA -1.237 56.021 57.345 -0.145 0.000 1.170 122 W CB 0.924 30.284 29.460 -0.168 0.000 1.452 122 W HN 0.473 nan 8.180 nan 0.000 0.572 123 G N 0.591 108.899 108.800 -0.821 0.000 2.523 123 G HA2 0.489 4.463 3.960 0.024 0.000 0.291 123 G HA3 0.489 4.463 3.960 0.024 0.000 0.291 123 G C -2.570 171.856 174.900 -0.790 0.000 1.450 123 G CA -1.028 43.442 45.100 -1.050 0.000 0.790 123 G HN 0.676 nan 8.290 nan 0.000 0.496 124 H N -0.982 118.042 119.070 -0.075 0.000 2.467 124 H HA 0.658 5.227 4.556 0.021 0.000 0.331 124 H C -0.302 175.227 175.328 0.334 0.000 1.120 124 H CA -0.372 55.754 56.048 0.130 0.000 1.270 124 H CB 2.228 32.078 29.762 0.146 0.000 1.466 124 H HN 0.447 nan 8.280 nan 0.000 0.504 125 L N 2.978 124.476 121.223 0.458 0.000 2.342 125 L HA 0.461 4.816 4.340 0.024 0.000 0.276 125 L C -0.615 176.432 176.870 0.296 0.000 0.997 125 L CA -0.405 54.671 54.840 0.394 0.000 0.838 125 L CB 0.803 43.100 42.059 0.396 0.000 1.224 125 L HN 0.832 nan 8.230 nan 0.000 0.416 126 T N 2.439 117.113 114.554 0.200 0.000 2.863 126 T HA 0.498 4.863 4.350 0.024 0.000 0.285 126 T C -0.517 174.231 174.700 0.081 0.000 1.009 126 T CA -0.760 61.433 62.100 0.156 0.000 0.989 126 T CB 1.711 70.650 68.868 0.119 0.000 1.004 126 T HN 0.510 nan 8.240 nan 0.000 0.455 127 L N 3.120 124.396 121.223 0.089 0.000 2.292 127 L HA 0.681 5.036 4.340 0.024 0.000 0.284 127 L C -0.114 176.777 176.870 0.036 0.000 1.065 127 L CA -0.426 54.439 54.840 0.042 0.000 0.806 127 L CB 0.857 42.954 42.059 0.064 0.000 1.175 127 L HN 1.030 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.410 120.400 0.017 0.000 2.780 128 K HA 0.000 4.335 4.320 0.024 0.000 0.191 128 K CA 0.000 56.299 56.287 0.020 0.000 0.838 128 K CB 0.000 32.514 32.500 0.023 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543