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 1vlx_1_C 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 0.000 177.537 177.584 -0.079 0.000 1.274 1 A CA 0.000 51.985 52.037 -0.086 0.000 0.836 1 A CB 0.000 18.964 19.000 -0.060 0.000 0.831 2 E N -1.838 118.334 120.200 -0.046 0.000 4.234 2 E HA -0.266 4.084 4.350 0.000 0.000 0.187 2 E C 0.513 177.119 176.600 0.011 0.000 1.237 2 E CA 2.757 59.149 56.400 -0.013 0.000 2.362 2 E CB -2.011 27.678 29.700 -0.019 0.000 1.813 2 E HN 1.320 nan 8.360 nan 0.000 0.402 3 c N 2.270 120.835 118.600 -0.059 0.000 2.469 3 c HA 0.778 5.349 4.570 0.000 0.000 0.298 3 c C -0.091 173.703 174.090 -0.493 0.000 1.436 3 c CA 0.121 56.405 56.329 -0.075 0.000 1.783 3 c CB -1.543 40.935 42.510 -0.053 0.000 2.726 3 c HN 0.501 nan 8.230 nan 0.000 0.541 4 S N -0.863 114.514 115.700 -0.539 0.000 2.565 4 S HA 0.791 5.261 4.470 0.000 0.000 0.269 4 S C -1.429 172.855 174.600 -0.527 0.000 1.153 4 S CA -0.637 57.115 58.200 -0.746 0.000 0.835 4 S CB 1.864 64.799 63.200 -0.442 0.000 1.122 4 S HN 0.173 nan 8.310 nan 0.000 0.462 5 V N 0.813 120.403 119.914 -0.540 0.000 2.851 5 V HA 0.536 4.657 4.120 0.000 0.000 0.307 5 V C -2.094 173.796 176.094 -0.340 0.000 1.129 5 V CA -0.566 61.542 62.300 -0.320 0.000 0.932 5 V CB 2.190 33.906 31.823 -0.178 0.000 1.024 5 V HN 1.068 nan 8.190 nan 0.000 0.426 6 D N 6.584 126.836 120.400 -0.248 0.000 2.274 6 D HA 0.580 5.220 4.640 0.000 0.000 0.239 6 D C -0.560 175.601 176.300 -0.232 0.000 1.104 6 D CA -0.155 53.711 54.000 -0.223 0.000 0.840 6 D CB 1.206 41.918 40.800 -0.146 0.000 1.100 6 D HN 0.336 nan 8.370 nan 0.000 0.477 7 I N 2.263 122.665 120.570 -0.279 0.000 2.509 7 I HA 0.286 4.456 4.170 0.000 0.000 0.293 7 I C -0.155 175.896 176.117 -0.110 0.000 1.020 7 I CA -0.802 60.329 61.300 -0.282 0.000 1.088 7 I CB 1.554 39.205 38.000 -0.581 0.000 1.267 7 I HN 0.301 nan 8.210 nan 0.000 0.430 8 Q N 3.610 123.409 119.800 -0.002 0.000 2.337 8 Q HA 0.711 5.052 4.340 0.000 0.000 0.266 8 Q C -0.077 176.031 176.000 0.180 0.000 1.023 8 Q CA -0.806 55.048 55.803 0.084 0.000 0.829 8 Q CB 3.052 31.829 28.738 0.066 0.000 1.306 8 Q HN 0.858 nan 8.270 nan 0.000 0.449 9 G N 1.957 110.845 108.800 0.147 0.000 2.644 9 G HA2 0.381 4.342 3.960 0.000 0.000 0.300 9 G HA3 0.381 4.342 3.960 0.000 0.000 0.300 9 G C -0.631 174.225 174.900 -0.073 0.000 1.395 9 G CA -0.494 44.554 45.100 -0.086 0.000 0.964 9 G HN 0.631 nan 8.290 nan 0.000 0.511 10 N N 0.747 119.432 118.700 -0.025 0.000 2.476 10 N HA 0.246 4.986 4.740 0.000 0.000 0.287 10 N C 0.272 175.875 175.510 0.156 0.000 1.262 10 N CA -0.849 52.258 53.050 0.096 0.000 0.980 10 N CB 0.919 39.448 38.487 0.069 0.000 1.163 10 N HN 0.144 nan 8.380 nan 0.000 0.592 11 D N -1.142 119.347 120.400 0.148 0.000 2.348 11 D HA -0.070 4.571 4.640 0.000 0.000 0.216 11 D C 0.410 176.723 176.300 0.023 0.000 0.970 11 D CA 0.798 54.862 54.000 0.106 0.000 0.889 11 D CB 0.003 40.859 40.800 0.093 0.000 0.912 11 D HN 0.539 nan 8.370 nan 0.000 0.524 12 Q N -0.177 119.626 119.800 0.003 0.000 2.228 12 Q HA 0.154 4.494 4.340 0.000 0.000 0.211 12 Q C 0.647 176.588 176.000 -0.098 0.000 0.890 12 Q CA -0.284 55.497 55.803 -0.038 0.000 0.953 12 Q CB 0.421 29.145 28.738 -0.023 0.000 1.053 12 Q HN 0.255 nan 8.270 nan 0.000 0.471 13 M N 0.890 120.408 119.600 -0.137 0.000 2.360 13 M HA -0.259 4.221 4.480 0.000 0.000 0.202 13 M C -1.196 174.919 176.300 -0.308 0.000 0.390 13 M CA 0.937 56.060 55.300 -0.294 0.000 0.470 13 M CB -0.672 31.693 32.600 -0.391 0.000 1.637 13 M HN 0.313 nan 8.290 nan 0.000 0.885 14 Q N -0.565 119.067 119.800 -0.279 0.000 2.456 14 Q HA 0.624 4.964 4.340 0.000 0.000 0.283 14 Q C -1.183 174.690 176.000 -0.211 0.000 1.084 14 Q CA -0.842 54.824 55.803 -0.230 0.000 0.801 14 Q CB 1.921 30.611 28.738 -0.080 0.000 1.434 14 Q HN 0.210 nan 8.270 nan 0.000 0.419 15 F N 1.728 121.661 119.950 -0.028 0.000 2.399 15 F HA 0.183 4.710 4.527 0.000 0.000 0.328 15 F C 1.479 177.304 175.800 0.040 0.000 1.084 15 F CA -1.044 56.971 58.000 0.024 0.000 1.053 15 F CB 0.750 39.863 39.000 0.187 0.000 1.209 15 F HN 0.574 nan 8.300 nan 0.000 0.502 16 N N -0.684 118.160 118.700 0.240 0.000 2.494 16 N HA -0.061 4.679 4.740 0.000 0.000 0.182 16 N C 0.303 175.890 175.510 0.128 0.000 1.076 16 N CA 0.526 53.654 53.050 0.129 0.000 0.908 16 N CB -0.020 38.508 38.487 0.068 0.000 0.967 16 N HN 0.497 nan 8.380 nan 0.000 0.449 17 T N -0.831 113.831 114.554 0.179 0.000 2.883 17 T HA 0.457 4.807 4.350 0.000 0.000 0.301 17 T C -0.951 173.969 174.700 0.366 0.000 1.158 17 T CA -0.753 61.461 62.100 0.190 0.000 1.007 17 T CB 1.092 70.020 68.868 0.100 0.000 1.186 17 T HN 0.115 nan 8.240 nan 0.000 0.499 18 N N 0.666 119.560 118.700 0.324 0.000 2.194 18 N HA 0.541 5.281 4.740 0.000 0.000 0.231 18 N C -0.888 174.778 175.510 0.260 0.000 1.247 18 N CA -0.324 52.909 53.050 0.305 0.000 0.884 18 N CB 1.468 40.046 38.487 0.152 0.000 1.146 18 N HN 0.645 nan 8.380 nan 0.000 0.516 19 A N 0.951 123.988 122.820 0.361 0.000 2.456 19 A HA 0.567 4.887 4.320 0.000 0.000 0.288 19 A C -1.362 176.405 177.584 0.306 0.000 1.042 19 A CA -0.449 51.768 52.037 0.300 0.000 0.738 19 A CB 0.815 19.908 19.000 0.155 0.000 1.266 19 A HN 0.097 nan 8.150 nan 0.000 0.407 20 I N 2.455 123.238 120.570 0.354 0.000 2.404 20 I HA 0.520 4.690 4.170 0.000 0.000 0.293 20 I C 0.269 176.455 176.117 0.114 0.000 0.992 20 I CA -0.485 60.931 61.300 0.192 0.000 1.149 20 I CB 2.413 40.514 38.000 0.167 0.000 1.315 20 I HN 0.702 nan 8.210 nan 0.000 0.446 21 T N 3.408 117.994 114.554 0.053 0.000 2.786 21 T HA 0.605 4.955 4.350 0.000 0.000 0.283 21 T C -0.564 174.093 174.700 -0.072 0.000 0.992 21 T CA -0.681 61.425 62.100 0.011 0.000 0.954 21 T CB 1.249 70.139 68.868 0.036 0.000 0.934 21 T HN 0.185 nan 8.240 nan 0.000 0.440 22 V N 4.104 123.911 119.914 -0.179 0.000 2.383 22 V HA 0.328 4.448 4.120 0.000 0.000 0.275 22 V C 0.582 176.626 176.094 -0.084 0.000 1.036 22 V CA -0.832 61.289 62.300 -0.299 0.000 0.889 22 V CB 1.204 32.710 31.823 -0.529 0.000 0.985 22 V HN 0.965 nan 8.190 nan 0.000 0.459 23 D N 3.605 123.999 120.400 -0.009 0.000 2.351 23 D HA 0.116 4.756 4.640 0.000 0.000 0.251 23 D C 0.984 177.293 176.300 0.016 0.000 1.137 23 D CA -0.257 53.753 54.000 0.016 0.000 0.879 23 D CB 1.238 42.058 40.800 0.034 0.000 1.181 23 D HN 0.472 nan 8.370 nan 0.000 0.448 24 K N 0.880 121.290 120.400 0.017 0.000 2.218 24 K HA -0.167 4.153 4.320 0.000 0.000 0.205 24 K C 1.862 178.475 176.600 0.022 0.000 1.046 24 K CA 1.394 57.694 56.287 0.022 0.000 0.933 24 K CB 0.041 32.556 32.500 0.024 0.000 0.728 24 K HN 0.382 nan 8.250 nan 0.000 0.454 25 S N -0.340 115.373 115.700 0.021 0.000 2.603 25 S HA -0.026 4.444 4.470 0.000 0.000 0.229 25 S C 0.758 175.369 174.600 0.018 0.000 0.972 25 S CA -0.135 58.076 58.200 0.018 0.000 0.935 25 S CB -0.522 62.687 63.200 0.015 0.000 0.769 25 S HN 0.140 nan 8.310 nan 0.000 0.536 26 c N 2.180 120.796 118.600 0.027 0.000 2.527 26 c HA 0.496 5.066 4.570 0.000 0.000 0.396 26 c C 1.556 175.655 174.090 0.016 0.000 1.289 26 c CA -0.577 55.769 56.329 0.029 0.000 2.047 26 c CB 0.954 43.507 42.510 0.072 0.000 2.568 26 c HN 0.446 nan 8.230 nan 0.000 0.573 27 K N 0.569 120.970 120.400 0.002 0.000 2.242 27 K HA 0.045 4.365 4.320 0.000 0.000 0.200 27 K C 0.716 177.308 176.600 -0.014 0.000 1.050 27 K CA 0.955 57.241 56.287 -0.001 0.000 0.981 27 K CB 0.106 32.602 32.500 -0.005 0.000 0.795 27 K HN 0.900 nan 8.250 nan 0.000 0.477 28 Q N -1.397 118.376 119.800 -0.044 0.000 2.456 28 Q HA 0.505 4.845 4.340 0.000 0.000 0.283 28 Q C -1.330 174.580 176.000 -0.150 0.000 1.084 28 Q CA -1.032 54.708 55.803 -0.105 0.000 0.801 28 Q CB 1.817 30.495 28.738 -0.100 0.000 1.434 28 Q HN -0.048 nan 8.270 nan 0.000 0.419 29 F N 0.500 120.108 119.950 -0.571 0.000 2.569 29 F HA 0.598 5.125 4.527 0.000 0.000 0.312 29 F C -1.381 174.031 175.800 -0.646 0.000 1.109 29 F CA -0.227 57.397 58.000 -0.627 0.000 0.919 29 F CB 2.599 41.151 39.000 -0.748 0.000 1.211 29 F HN 0.664 nan 8.300 nan 0.000 0.446 30 T N 4.919 118.816 114.554 -1.095 0.000 2.855 30 T HA 0.635 4.986 4.350 0.000 0.000 0.281 30 T C -1.186 173.038 174.700 -0.793 0.000 1.007 30 T CA -0.628 61.045 62.100 -0.712 0.000 1.009 30 T CB 1.829 70.416 68.868 -0.468 0.000 0.983 30 T HN 0.351 nan 8.240 nan 0.000 0.455 31 V N 4.234 123.877 119.914 -0.451 0.000 2.349 31 V HA 0.360 4.480 4.120 0.000 0.000 0.284 31 V C -0.480 175.386 176.094 -0.379 0.000 1.014 31 V CA -1.062 60.907 62.300 -0.552 0.000 0.826 31 V CB 1.111 32.398 31.823 -0.892 0.000 1.009 31 V HN 0.779 nan 8.190 nan 0.000 0.431 32 N N 4.733 123.223 118.700 -0.351 0.000 2.426 32 N HA 0.462 5.202 4.740 0.000 0.000 0.257 32 N C -0.793 174.594 175.510 -0.206 0.000 1.002 32 N CA -0.347 52.571 53.050 -0.219 0.000 0.942 32 N CB 2.603 40.979 38.487 -0.184 0.000 1.112 32 N HN 0.527 nan 8.380 nan 0.000 0.499 33 L N 2.024 123.176 121.223 -0.117 0.000 2.317 33 L HA 0.519 4.859 4.340 0.000 0.000 0.281 33 L C 0.041 176.932 176.870 0.036 0.000 1.024 33 L CA -0.240 54.569 54.840 -0.052 0.000 0.810 33 L CB 1.331 43.411 42.059 0.035 0.000 1.240 33 L HN 0.571 nan 8.230 nan 0.000 0.427 34 S N 2.290 118.029 115.700 0.065 0.000 2.667 34 S HA 0.572 5.042 4.470 0.000 0.000 0.292 34 S C -0.955 173.774 174.600 0.215 0.000 1.126 34 S CA -0.634 57.635 58.200 0.115 0.000 0.881 34 S CB 1.487 64.726 63.200 0.064 0.000 1.132 34 S HN 0.780 nan 8.310 nan 0.000 0.492 35 H N 1.874 121.012 119.070 0.113 0.000 2.569 35 H HA 0.512 5.068 4.556 0.000 0.000 0.247 35 H C -2.980 172.401 175.328 0.089 0.000 1.346 35 H CA -2.145 53.991 56.048 0.146 0.000 1.502 35 H CB 0.828 30.672 29.762 0.137 0.000 1.512 35 H HN 0.474 nan 8.280 nan 0.000 0.502 36 P HA 0.395 nan 4.420 nan 0.000 0.272 36 P C 0.465 177.924 177.300 0.265 0.000 1.230 36 P CA 0.700 63.926 63.100 0.209 0.000 0.788 36 P CB 1.473 33.257 31.700 0.140 0.000 0.949 37 G N 1.386 110.258 108.800 0.121 0.000 2.362 37 G HA2 -0.123 3.838 3.960 0.000 0.000 0.517 37 G HA3 -0.123 3.838 3.960 0.000 0.000 0.517 37 G C -0.190 174.707 174.900 -0.006 0.000 1.256 37 G CA -0.376 44.777 45.100 0.089 0.000 1.027 37 G HN 0.499 nan 8.290 nan 0.000 0.491 38 N N -0.721 117.965 118.700 -0.023 0.000 2.067 38 N HA 0.143 4.883 4.740 0.000 0.000 0.227 38 N C 0.658 176.123 175.510 -0.074 0.000 1.348 38 N CA -0.113 52.904 53.050 -0.055 0.000 0.879 38 N CB 1.010 39.483 38.487 -0.023 0.000 1.109 38 N HN 0.456 nan 8.380 nan 0.000 0.501 39 L N 3.370 124.552 121.223 -0.069 0.000 2.439 39 L HA 0.287 4.627 4.340 0.000 0.000 0.269 39 L C -1.818 174.983 176.870 -0.116 0.000 1.179 39 L CA -1.176 53.627 54.840 -0.062 0.000 0.828 39 L CB 0.346 42.392 42.059 -0.020 0.000 1.106 39 L HN -0.153 nan 8.230 nan 0.000 0.467 40 P HA 0.086 nan 4.420 nan 0.000 0.278 40 P C -0.202 177.076 177.300 -0.038 0.000 1.266 40 P CA -0.636 62.429 63.100 -0.059 0.000 0.807 40 P CB 1.152 32.843 31.700 -0.016 0.000 1.094 41 K N 0.865 121.263 120.400 -0.004 0.000 2.209 41 K HA -0.139 4.181 4.320 0.000 0.000 0.204 41 K C 1.566 178.275 176.600 0.183 0.000 1.048 41 K CA 1.410 57.733 56.287 0.061 0.000 0.940 41 K CB -0.268 32.284 32.500 0.087 0.000 0.729 41 K HN 0.438 nan 8.250 nan 0.000 0.451 42 N N -0.153 118.653 118.700 0.176 0.000 2.515 42 N HA -0.084 4.656 4.740 0.000 0.000 0.185 42 N C 1.122 176.859 175.510 0.379 0.000 1.109 42 N CA 0.769 53.992 53.050 0.290 0.000 0.903 42 N CB 0.345 38.934 38.487 0.170 0.000 0.969 42 N HN 0.031 nan 8.380 nan 0.000 0.450 43 V N -0.807 119.220 119.914 0.187 0.000 3.250 43 V HA 0.276 4.396 4.120 0.000 0.000 0.240 43 V C 0.629 176.603 176.094 -0.201 0.000 1.275 43 V CA 0.431 62.813 62.300 0.135 0.000 1.206 43 V CB 0.121 31.991 31.823 0.077 0.000 0.976 43 V HN 0.260 nan 8.190 nan 0.000 0.467 44 M N 1.293 120.698 119.600 -0.325 0.000 3.404 44 M HA 0.563 5.043 4.480 0.000 0.000 0.398 44 M C 0.298 176.275 176.300 -0.539 0.000 1.599 44 M CA -0.432 54.606 55.300 -0.437 0.000 0.696 44 M CB 0.282 32.782 32.600 -0.168 0.000 1.427 44 M HN 0.150 nan 8.290 nan 0.000 0.502 45 G N 0.935 109.321 108.800 -0.689 0.000 2.441 45 G HA2 0.400 4.360 3.960 0.000 0.000 0.243 45 G HA3 0.400 4.360 3.960 0.000 0.000 0.243 45 G C -0.863 173.999 174.900 -0.062 0.000 1.281 45 G CA -0.063 44.926 45.100 -0.185 0.000 0.854 45 G HN 0.641 nan 8.290 nan 0.000 0.560 46 H N 0.260 119.432 119.070 0.171 0.000 2.717 46 H HA 0.343 4.899 4.556 0.000 0.000 0.366 46 H C -0.064 175.426 175.328 0.270 0.000 1.132 46 H CA -0.789 55.375 56.048 0.193 0.000 1.180 46 H CB 1.901 31.730 29.762 0.112 0.000 1.678 46 H HN 0.791 nan 8.280 nan 0.000 0.537 47 N N 0.280 119.241 118.700 0.435 0.000 2.405 47 N HA 0.352 5.092 4.740 0.000 0.000 0.285 47 N C -1.449 174.323 175.510 0.436 0.000 1.262 47 N CA -0.941 52.333 53.050 0.373 0.000 0.773 47 N CB 2.677 41.331 38.487 0.277 0.000 1.490 47 N HN 0.441 nan 8.380 nan 0.000 0.486 48 W N 2.218 123.624 121.300 0.176 0.000 2.393 48 W HA 0.518 5.178 4.660 0.000 0.000 0.315 48 W C -1.920 174.602 176.519 0.005 0.000 1.009 48 W CA -0.451 56.961 57.345 0.110 0.000 1.313 48 W CB 0.827 30.284 29.460 -0.005 0.000 1.269 48 W HN 0.316 nan 8.180 nan 0.000 0.420 49 V N 7.411 126.752 119.914 -0.955 0.000 2.547 49 V HA 0.533 4.653 4.120 0.000 0.000 0.299 49 V C -0.644 174.618 176.094 -1.387 0.000 1.040 49 V CA -1.006 60.670 62.300 -1.040 0.000 0.913 49 V CB 1.262 32.423 31.823 -1.103 0.000 0.992 49 V HN 0.436 nan 8.190 nan 0.000 0.449 50 L N 4.131 124.809 121.223 -0.908 0.000 2.354 50 L HA 0.985 5.325 4.340 0.000 0.000 0.269 50 L C -0.123 176.643 176.870 -0.173 0.000 1.005 50 L CA 0.491 55.004 54.840 -0.545 0.000 0.819 50 L CB 2.141 43.853 42.059 -0.578 0.000 1.311 50 L HN 1.041 nan 8.230 nan 0.000 0.423 51 S N 0.179 115.933 115.700 0.090 0.000 2.663 51 S HA 0.493 4.963 4.470 0.000 0.000 0.264 51 S C -0.687 174.091 174.600 0.296 0.000 1.112 51 S CA -0.305 57.990 58.200 0.160 0.000 0.823 51 S CB 0.327 63.651 63.200 0.205 0.000 1.111 51 S HN 0.973 nan 8.310 nan 0.000 0.476 52 T N -0.727 113.984 114.554 0.263 0.000 2.899 52 T HA 0.655 5.005 4.350 0.000 0.000 0.295 52 T C 1.677 176.413 174.700 0.060 0.000 1.033 52 T CA -0.196 62.020 62.100 0.193 0.000 1.084 52 T CB 0.748 69.681 68.868 0.109 0.000 0.979 52 T HN 1.582 nan 8.240 nan 0.000 0.532 53 A N 1.741 124.549 122.820 -0.021 0.000 1.978 53 A HA 0.114 4.434 4.320 0.000 0.000 0.220 53 A C 2.581 180.120 177.584 -0.075 0.000 1.170 53 A CA 1.728 53.728 52.037 -0.062 0.000 0.636 53 A CB -1.425 17.525 19.000 -0.082 0.000 0.810 53 A HN 1.235 nan 8.150 nan 0.000 0.448 54 A N -0.753 122.034 122.820 -0.055 0.000 2.015 54 A HA -0.098 4.222 4.320 0.000 0.000 0.219 54 A C 1.683 179.239 177.584 -0.046 0.000 1.163 54 A CA 1.721 53.728 52.037 -0.050 0.000 0.646 54 A CB -0.284 18.694 19.000 -0.037 0.000 0.806 54 A HN 0.424 nan 8.150 nan 0.000 0.448 55 D N -1.367 119.016 120.400 -0.028 0.000 2.327 55 D HA 0.014 4.654 4.640 0.000 0.000 0.205 55 D C 1.776 178.039 176.300 -0.061 0.000 0.989 55 D CA 0.443 54.432 54.000 -0.018 0.000 0.873 55 D CB -0.177 40.642 40.800 0.032 0.000 0.955 55 D HN 0.466 nan 8.370 nan 0.000 0.515 56 M N 0.640 120.152 119.600 -0.147 0.000 2.113 56 M HA -0.368 4.112 4.480 0.000 0.000 0.255 56 M C 2.133 178.212 176.300 -0.368 0.000 1.073 56 M CA 1.844 56.882 55.300 -0.437 0.000 1.091 56 M CB 0.041 32.262 32.600 -0.632 0.000 1.309 56 M HN -0.137 nan 8.290 nan 0.000 0.407 57 Q N 0.000 119.658 119.800 -0.236 0.000 2.077 57 Q HA -0.127 4.214 4.340 0.000 0.000 0.206 57 Q C 1.808 177.748 176.000 -0.101 0.000 0.989 57 Q CA 2.582 58.289 55.803 -0.162 0.000 0.853 57 Q CB -1.052 27.619 28.738 -0.113 0.000 0.907 57 Q HN 0.673 nan 8.270 nan 0.000 0.418 58 G N -0.624 108.134 108.800 -0.071 0.000 2.421 58 G HA2 -0.201 3.759 3.960 0.000 0.000 0.216 58 G HA3 -0.201 3.759 3.960 0.000 0.000 0.216 58 G C 1.476 176.372 174.900 -0.006 0.000 1.171 58 G CA 1.063 46.144 45.100 -0.032 0.000 0.775 58 G HN 0.312 nan 8.290 nan 0.000 0.543 59 V N 0.530 120.456 119.914 0.020 0.000 2.332 59 V HA -0.192 3.928 4.120 0.000 0.000 0.248 59 V C 3.016 179.178 176.094 0.113 0.000 1.055 59 V CA 1.574 63.934 62.300 0.100 0.000 1.038 59 V CB -0.565 31.414 31.823 0.260 0.000 0.651 59 V HN 0.237 nan 8.190 nan 0.000 0.450 60 V N -0.140 119.811 119.914 0.061 0.000 2.295 60 V HA -0.264 3.857 4.120 0.000 0.000 0.246 60 V C 2.575 178.675 176.094 0.010 0.000 1.049 60 V CA 2.685 65.015 62.300 0.050 0.000 1.024 60 V CB -0.865 30.924 31.823 -0.057 0.000 0.648 60 V HN 0.629 nan 8.190 nan 0.000 0.447 61 T N -0.569 113.976 114.554 -0.015 0.000 2.737 61 T HA -0.173 4.177 4.350 0.000 0.000 0.265 61 T C 1.664 176.363 174.700 -0.003 0.000 1.038 61 T CA 1.624 63.712 62.100 -0.019 0.000 1.144 61 T CB -0.358 68.494 68.868 -0.026 0.000 0.866 61 T HN 0.437 nan 8.240 nan 0.000 0.434 62 D N 0.819 121.223 120.400 0.006 0.000 2.178 62 D HA -0.000 4.640 4.640 0.000 0.000 0.202 62 D C 2.341 178.657 176.300 0.026 0.000 0.974 62 D CA 1.027 55.034 54.000 0.011 0.000 0.841 62 D CB -0.671 40.134 40.800 0.007 0.000 0.953 62 D HN 0.476 nan 8.370 nan 0.000 0.478 63 G N 0.624 109.450 108.800 0.044 0.000 2.408 63 G HA2 -0.224 3.736 3.960 0.000 0.000 0.217 63 G HA3 -0.224 3.736 3.960 0.000 0.000 0.217 63 G C 1.512 176.487 174.900 0.125 0.000 1.150 63 G CA 0.282 45.428 45.100 0.077 0.000 0.776 63 G HN 0.196 nan 8.290 nan 0.000 0.542 64 M N 0.849 120.481 119.600 0.053 0.000 2.358 64 M HA 0.066 4.546 4.480 0.000 0.000 0.264 64 M C 2.500 178.837 176.300 0.060 0.000 1.064 64 M CA 1.390 56.690 55.300 -0.000 0.000 1.093 64 M CB -0.008 32.547 32.600 -0.073 0.000 1.401 64 M HN 0.309 nan 8.290 nan 0.000 0.440 65 A N -1.353 121.496 122.820 0.048 0.000 2.081 65 A HA 0.022 4.342 4.320 0.000 0.000 0.214 65 A C 2.031 179.638 177.584 0.037 0.000 1.158 65 A CA 1.026 53.083 52.037 0.034 0.000 0.724 65 A CB -0.351 18.656 19.000 0.012 0.000 0.826 65 A HN 0.492 nan 8.150 nan 0.000 0.463 66 S N -0.672 115.055 115.700 0.045 0.000 2.368 66 S HA 0.324 4.794 4.470 0.000 0.000 0.225 66 S C 1.211 175.780 174.600 -0.052 0.000 1.030 66 S CA 1.043 59.243 58.200 -0.001 0.000 0.999 66 S CB -0.460 62.735 63.200 -0.008 0.000 0.844 66 S HN 1.749 nan 8.310 nan 0.000 0.459 67 G N 0.147 108.913 108.800 -0.056 0.000 2.663 67 G HA2 -0.099 3.862 3.960 0.000 0.000 0.686 67 G HA3 -0.099 3.862 3.960 0.000 0.000 0.686 67 G C 0.042 174.419 174.900 -0.872 0.000 1.288 67 G CA -0.280 44.634 45.100 -0.309 0.000 0.836 67 G HN 0.247 nan 8.290 nan 0.000 0.584 68 L N 0.337 120.927 121.223 -1.055 0.000 2.043 68 L HA -0.017 4.323 4.340 0.000 0.000 0.212 68 L C 2.468 179.080 176.870 -0.430 0.000 1.075 68 L CA 3.188 57.488 54.840 -0.900 0.000 0.752 68 L CB -0.547 41.269 42.059 -0.405 0.000 0.891 68 L HN 0.847 nan 8.230 nan 0.000 0.432 69 D N -0.670 119.562 120.400 -0.280 0.000 2.190 69 D HA -0.202 4.439 4.640 0.000 0.000 0.200 69 D C 1.236 177.456 176.300 -0.135 0.000 0.992 69 D CA 1.216 55.123 54.000 -0.155 0.000 0.854 69 D CB 0.073 40.807 40.800 -0.110 0.000 0.936 69 D HN 0.174 nan 8.370 nan 0.000 0.462 70 K N 0.563 120.857 120.400 -0.177 0.000 2.576 70 K HA 0.104 4.424 4.320 0.000 0.000 0.209 70 K C -0.228 176.306 176.600 -0.110 0.000 1.049 70 K CA -0.180 56.039 56.287 -0.112 0.000 1.140 70 K CB 0.359 32.804 32.500 -0.091 0.000 0.871 70 K HN 0.010 nan 8.250 nan 0.000 0.479 71 D N 0.292 120.605 120.400 -0.145 0.000 2.911 71 D HA -0.228 4.412 4.640 0.000 0.000 0.227 71 D C -0.659 175.644 176.300 0.004 0.000 1.164 71 D CA 0.637 54.604 54.000 -0.055 0.000 0.782 71 D CB -1.346 39.483 40.800 0.048 0.000 1.094 71 D HN 0.301 nan 8.370 nan 0.000 0.425 72 Y N -2.857 117.428 120.300 -0.025 0.000 4.079 72 Y HA -0.279 4.272 4.550 0.000 0.000 0.223 72 Y C 0.475 176.347 175.900 -0.046 0.000 1.155 72 Y CA 0.671 58.739 58.100 -0.052 0.000 1.805 72 Y CB -1.515 36.904 38.460 -0.068 0.000 1.571 72 Y HN 0.363 nan 8.280 nan 0.000 0.654 73 L N -0.143 121.097 121.223 0.028 0.000 2.388 73 L HA 0.378 4.718 4.340 0.000 0.000 0.264 73 L C 0.203 177.042 176.870 -0.052 0.000 0.998 73 L CA -1.198 53.620 54.840 -0.037 0.000 0.817 73 L CB 2.228 44.183 42.059 -0.172 0.000 1.338 73 L HN -0.052 nan 8.230 nan 0.000 0.414 74 K N 3.382 123.755 120.400 -0.044 0.000 2.339 74 K HA 0.302 4.622 4.320 0.000 0.000 0.286 74 K C -2.375 174.193 176.600 -0.054 0.000 1.050 74 K CA -1.357 54.908 56.287 -0.036 0.000 0.956 74 K CB 1.048 33.537 32.500 -0.019 0.000 0.990 74 K HN 0.173 nan 8.250 nan 0.000 0.475 75 P HA -0.020 nan 4.420 nan 0.000 0.265 75 P C -1.120 176.169 177.300 -0.019 0.000 1.193 75 P CA 0.371 63.454 63.100 -0.028 0.000 0.765 75 P CB 0.381 32.072 31.700 -0.015 0.000 0.823 76 D N -0.601 119.794 120.400 -0.008 0.000 2.911 76 D HA -0.191 4.450 4.640 0.000 0.000 0.227 76 D C -0.042 176.254 176.300 -0.007 0.000 1.164 76 D CA 0.948 54.949 54.000 0.002 0.000 0.782 76 D CB -1.514 39.290 40.800 0.006 0.000 1.094 76 D HN 0.477 nan 8.370 nan 0.000 0.425 77 D N 0.756 121.141 120.400 -0.026 0.000 2.389 77 D HA 0.031 4.671 4.640 0.000 0.000 0.263 77 D C 1.252 177.547 176.300 -0.010 0.000 1.255 77 D CA 0.614 54.600 54.000 -0.022 0.000 0.914 77 D CB 0.650 41.426 40.800 -0.040 0.000 1.116 77 D HN 0.199 nan 8.370 nan 0.000 0.502 78 S N 3.750 119.449 115.700 -0.000 0.000 2.500 78 S HA -0.137 4.333 4.470 0.000 0.000 0.239 78 S C 1.489 176.094 174.600 0.008 0.000 0.989 78 S CA 0.505 58.709 58.200 0.006 0.000 0.951 78 S CB 0.048 63.253 63.200 0.008 0.000 0.759 78 S HN 0.517 nan 8.310 nan 0.000 0.523 79 R N 0.493 120.999 120.500 0.009 0.000 2.276 79 R HA 0.243 4.583 4.340 0.000 0.000 0.196 79 R C -0.306 176.002 176.300 0.014 0.000 0.961 79 R CA 0.095 56.208 56.100 0.021 0.000 1.024 79 R CB 0.043 30.362 30.300 0.032 0.000 0.940 79 R HN 0.267 nan 8.270 nan 0.000 0.480 80 V N 2.057 121.966 119.914 -0.009 0.000 2.408 80 V HA 0.063 4.183 4.120 0.000 0.000 0.267 80 V C 1.382 177.441 176.094 -0.058 0.000 1.047 80 V CA 0.070 62.344 62.300 -0.042 0.000 0.937 80 V CB 1.085 32.866 31.823 -0.071 0.000 0.999 80 V HN 0.180 nan 8.190 nan 0.000 0.472 81 I N 3.739 124.230 120.570 -0.131 0.000 2.286 81 I HA 0.149 4.319 4.170 0.000 0.000 0.245 81 I C 1.106 177.088 176.117 -0.224 0.000 1.104 81 I CA 1.363 62.540 61.300 -0.205 0.000 1.397 81 I CB 0.069 37.855 38.000 -0.356 0.000 1.072 81 I HN 0.714 nan 8.210 nan 0.000 0.417 82 A N -0.440 122.232 122.820 -0.247 0.000 2.605 82 A HA 0.699 5.020 4.320 0.000 0.000 0.294 82 A C -1.356 176.188 177.584 -0.066 0.000 1.062 82 A CA -0.466 51.490 52.037 -0.135 0.000 0.682 82 A CB 0.914 19.765 19.000 -0.247 0.000 1.278 82 A HN 0.475 nan 8.150 nan 0.000 0.410 83 H N -1.664 117.378 119.070 -0.046 0.000 3.037 83 H HA 0.776 5.333 4.556 0.000 0.000 0.336 83 H C -0.296 175.095 175.328 0.104 0.000 1.323 83 H CA -0.154 55.856 56.048 -0.062 0.000 1.159 83 H CB 0.897 30.584 29.762 -0.126 0.000 1.882 83 H HN 0.917 nan 8.280 nan 0.000 0.535 84 T N -1.026 113.645 114.554 0.195 0.000 2.893 84 T HA 0.485 4.835 4.350 0.000 0.000 0.279 84 T C 0.135 174.970 174.700 0.225 0.000 0.991 84 T CA -1.207 60.989 62.100 0.160 0.000 0.950 84 T CB 1.278 70.303 68.868 0.262 0.000 1.223 84 T HN 0.639 nan 8.240 nan 0.000 0.585 85 K N -0.429 120.073 120.400 0.170 0.000 2.117 85 K HA 0.496 4.817 4.320 0.000 0.000 0.240 85 K C -0.584 176.142 176.600 0.209 0.000 1.031 85 K CA -0.793 55.602 56.287 0.179 0.000 0.909 85 K CB 0.391 32.964 32.500 0.122 0.000 1.097 85 K HN 0.411 nan 8.250 nan 0.000 0.492 86 L N 2.735 124.073 121.223 0.192 0.000 2.276 86 L HA 0.403 4.743 4.340 0.000 0.000 0.286 86 L C -0.694 176.293 176.870 0.195 0.000 1.061 86 L CA 0.004 54.980 54.840 0.227 0.000 0.807 86 L CB 0.456 42.652 42.059 0.228 0.000 1.177 86 L HN 0.486 nan 8.230 nan 0.000 0.429 87 I N 1.643 122.348 120.570 0.225 0.000 2.785 87 I HA 0.928 5.099 4.170 0.000 0.000 0.302 87 I C 0.256 176.499 176.117 0.210 0.000 1.069 87 I CA -0.679 60.736 61.300 0.192 0.000 1.045 87 I CB 1.894 40.015 38.000 0.202 0.000 1.236 87 I HN 0.609 nan 8.210 nan 0.000 0.429 88 G N 1.943 110.795 108.800 0.086 0.000 2.642 88 G HA2 0.552 4.512 3.960 0.000 0.000 0.291 88 G HA3 0.552 4.512 3.960 0.000 0.000 0.291 88 G C -0.462 174.186 174.900 -0.420 0.000 1.345 88 G CA -0.555 44.492 45.100 -0.087 0.000 1.043 88 G HN 0.902 nan 8.290 nan 0.000 0.528 89 S N -1.699 113.548 115.700 -0.754 0.000 2.576 89 S HA 0.459 4.929 4.470 0.000 0.000 0.276 89 S C 1.289 175.732 174.600 -0.262 0.000 1.339 89 S CA 0.529 58.261 58.200 -0.780 0.000 1.039 89 S CB 1.095 63.923 63.200 -0.619 0.000 0.902 89 S HN 2.379 nan 8.310 nan 0.000 0.516 90 G N 0.869 109.591 108.800 -0.129 0.000 2.179 90 G HA2 -0.233 3.728 3.960 0.000 0.000 0.260 90 G HA3 -0.233 3.728 3.960 0.000 0.000 0.260 90 G C -0.166 174.730 174.900 -0.007 0.000 0.977 90 G CA 0.406 45.481 45.100 -0.042 0.000 0.641 90 G HN 0.804 nan 8.290 nan 0.000 0.533 91 E N -0.352 119.853 120.200 0.008 0.000 2.250 91 E HA 0.692 5.042 4.350 0.000 0.000 0.265 91 E C -0.081 176.567 176.600 0.079 0.000 1.033 91 E CA -0.672 55.753 56.400 0.041 0.000 0.888 91 E CB 1.288 31.018 29.700 0.049 0.000 1.151 91 E HN 0.158 nan 8.360 nan 0.000 0.412 92 K N 0.990 121.428 120.400 0.063 0.000 2.502 92 K HA 0.402 4.722 4.320 0.000 0.000 0.257 92 K C -2.090 174.541 176.600 0.051 0.000 0.938 92 K CA -0.476 55.846 56.287 0.057 0.000 0.819 92 K CB 1.886 34.403 32.500 0.027 0.000 1.333 92 K HN 0.357 nan 8.250 nan 0.000 0.434 93 D N 0.350 120.780 120.400 0.049 0.000 2.655 93 D HA 0.590 5.230 4.640 0.000 0.000 0.229 93 D C -1.648 174.660 176.300 0.015 0.000 1.229 93 D CA -0.209 53.816 54.000 0.042 0.000 0.807 93 D CB 2.131 42.979 40.800 0.079 0.000 1.514 93 D HN 0.442 nan 8.370 nan 0.000 0.444 94 S N 0.297 115.997 115.700 0.000 0.000 2.540 94 S HA 0.669 5.139 4.470 0.000 0.000 0.275 94 S C -1.556 173.041 174.600 -0.004 0.000 1.123 94 S CA -0.706 57.477 58.200 -0.030 0.000 0.907 94 S CB 1.960 65.120 63.200 -0.066 0.000 1.081 94 S HN 0.358 nan 8.310 nan 0.000 0.476 95 V N 2.926 122.852 119.914 0.019 0.000 2.577 95 V HA 0.704 4.825 4.120 0.000 0.000 0.303 95 V C -0.940 175.216 176.094 0.103 0.000 1.042 95 V CA 0.001 62.353 62.300 0.086 0.000 0.872 95 V CB 1.880 33.814 31.823 0.184 0.000 0.998 95 V HN 0.950 nan 8.190 nan 0.000 0.423 96 T N 8.048 122.643 114.554 0.068 0.000 2.823 96 T HA 0.756 5.106 4.350 0.000 0.000 0.279 96 T C -0.756 174.023 174.700 0.131 0.000 0.998 96 T CA -0.118 61.976 62.100 -0.010 0.000 0.994 96 T CB 1.065 69.881 68.868 -0.087 0.000 0.960 96 T HN 0.684 nan 8.240 nan 0.000 0.448 97 F N -0.436 119.556 119.950 0.071 0.000 2.629 97 F HA 0.724 5.251 4.527 0.000 0.000 0.316 97 F C -0.583 175.259 175.800 0.071 0.000 1.081 97 F CA -1.514 56.529 58.000 0.072 0.000 0.954 97 F CB 0.884 39.939 39.000 0.093 0.000 1.337 97 F HN 0.260 nan 8.300 nan 0.000 0.474 98 D N 0.946 121.501 120.400 0.259 0.000 2.308 98 D HA 0.171 4.812 4.640 0.000 0.000 0.251 98 D C 0.942 177.374 176.300 0.220 0.000 1.127 98 D CA -0.024 54.062 54.000 0.143 0.000 0.876 98 D CB 2.101 42.968 40.800 0.112 0.000 1.176 98 D HN 0.468 nan 8.370 nan 0.000 0.446 99 V N 3.113 123.092 119.914 0.108 0.000 2.913 99 V HA -0.184 3.937 4.120 0.000 0.000 0.260 99 V C 2.189 178.346 176.094 0.104 0.000 1.098 99 V CA 1.868 64.239 62.300 0.119 0.000 1.121 99 V CB -0.482 31.369 31.823 0.046 0.000 0.714 99 V HN 0.664 nan 8.190 nan 0.000 0.487 100 S N -0.592 115.160 115.700 0.086 0.000 2.603 100 S HA -0.052 4.419 4.470 0.000 0.000 0.229 100 S C 1.554 176.191 174.600 0.062 0.000 0.972 100 S CA 0.504 58.743 58.200 0.065 0.000 0.935 100 S CB -0.351 62.880 63.200 0.053 0.000 0.769 100 S HN 0.631 nan 8.310 nan 0.000 0.536 101 K N 0.507 120.950 120.400 0.072 0.000 2.444 101 K HA 0.309 4.629 4.320 0.000 0.000 0.193 101 K C 0.007 176.581 176.600 -0.043 0.000 1.024 101 K CA 0.155 56.456 56.287 0.024 0.000 1.077 101 K CB -0.003 32.509 32.500 0.020 0.000 0.833 101 K HN 0.427 nan 8.250 nan 0.000 0.517 102 L N 1.544 122.753 121.223 -0.024 0.000 2.330 102 L HA 0.407 4.747 4.340 0.000 0.000 0.271 102 L C -0.334 176.608 176.870 0.120 0.000 1.013 102 L CA -1.021 53.775 54.840 -0.072 0.000 0.816 102 L CB 1.592 43.589 42.059 -0.103 0.000 1.287 102 L HN -0.031 nan 8.230 nan 0.000 0.435 103 K N 0.555 121.121 120.400 0.276 0.000 2.469 103 K HA 0.438 4.759 4.320 0.000 0.000 0.254 103 K C -1.018 175.693 176.600 0.185 0.000 0.939 103 K CA -0.842 55.556 56.287 0.186 0.000 0.812 103 K CB 2.655 35.241 32.500 0.143 0.000 1.301 103 K HN 0.535 nan 8.250 nan 0.000 0.433 104 E N 0.745 121.010 120.200 0.108 0.000 2.392 104 E HA 0.192 4.543 4.350 0.000 0.000 0.264 104 E C 0.567 177.189 176.600 0.037 0.000 1.024 104 E CA 1.280 57.723 56.400 0.073 0.000 0.903 104 E CB 0.301 30.032 29.700 0.051 0.000 0.963 104 E HN 0.873 nan 8.360 nan 0.000 0.432 105 G N 3.645 112.448 108.800 0.006 0.000 2.258 105 G HA2 -0.315 3.645 3.960 0.000 0.000 0.233 105 G HA3 -0.315 3.645 3.960 0.000 0.000 0.233 105 G C 0.201 175.048 174.900 -0.088 0.000 1.006 105 G CA 0.319 45.403 45.100 -0.028 0.000 0.620 105 G HN 0.613 nan 8.290 nan 0.000 0.511 106 E N 0.832 120.947 120.200 -0.142 0.000 2.249 106 E HA 0.577 4.927 4.350 0.000 0.000 0.280 106 E C 0.108 176.313 176.600 -0.657 0.000 1.016 106 E CA -0.476 55.713 56.400 -0.352 0.000 0.830 106 E CB 0.508 30.006 29.700 -0.336 0.000 1.081 106 E HN 0.351 nan 8.360 nan 0.000 0.395 107 Q N 2.758 122.238 119.800 -0.532 0.000 2.294 107 Q HA 0.216 4.556 4.340 0.000 0.000 0.257 107 Q C -1.476 174.195 176.000 -0.548 0.000 0.955 107 Q CA -0.239 55.307 55.803 -0.427 0.000 0.936 107 Q CB 0.601 29.214 28.738 -0.209 0.000 1.188 107 Q HN 0.439 nan 8.270 nan 0.000 0.420 108 Y N 1.736 122.058 120.300 0.038 0.000 2.549 108 Y HA 0.570 5.120 4.550 0.000 0.000 0.339 108 Y C 0.020 175.967 175.900 0.079 0.000 1.053 108 Y CA -1.038 57.098 58.100 0.060 0.000 1.105 108 Y CB 1.308 39.813 38.460 0.075 0.000 1.258 108 Y HN 0.418 nan 8.280 nan 0.000 0.478 109 M N 2.980 122.739 119.600 0.265 0.000 2.518 109 M HA 0.425 4.906 4.480 0.000 0.000 0.300 109 M C -1.296 175.215 176.300 0.351 0.000 1.175 109 M CA -0.977 54.435 55.300 0.187 0.000 0.890 109 M CB 1.921 34.576 32.600 0.092 0.000 1.710 109 M HN 0.629 nan 8.290 nan 0.000 0.453 110 F N 1.448 121.601 119.950 0.339 0.000 2.508 110 F HA 0.956 5.484 4.527 0.000 0.000 0.325 110 F C -1.116 174.884 175.800 0.334 0.000 1.090 110 F CA -1.223 56.836 58.000 0.098 0.000 0.945 110 F CB 1.123 40.407 39.000 0.474 0.000 1.156 110 F HN 0.494 nan 8.300 nan 0.000 0.463 111 F N 0.520 120.565 119.950 0.159 0.000 2.779 111 F HA 0.636 5.163 4.527 0.000 0.000 0.316 111 F C -1.548 174.446 175.800 0.324 0.000 1.164 111 F CA -2.149 56.036 58.000 0.309 0.000 0.924 111 F CB 0.592 39.648 39.000 0.094 0.000 1.348 111 F HN 0.846 nan 8.300 nan 0.000 0.467 112 C N 1.435 121.010 119.300 0.459 0.000 2.351 112 C HA 0.639 5.099 4.460 0.000 0.000 0.326 112 C C 1.299 176.478 174.990 0.314 0.000 1.272 112 C CA 0.571 59.786 59.018 0.329 0.000 1.650 112 C CB 0.515 28.400 27.740 0.242 0.000 2.257 112 C HN 1.075 nan 8.230 nan 0.000 0.505 113 T N 2.097 116.797 114.554 0.243 0.000 3.107 113 T HA 0.148 4.498 4.350 0.000 0.000 0.249 113 T C 0.306 175.010 174.700 0.007 0.000 1.096 113 T CA -0.134 62.076 62.100 0.184 0.000 1.012 113 T CB -0.337 68.637 68.868 0.177 0.000 0.977 113 T HN 0.642 nan 8.240 nan 0.000 0.527 114 F N 3.799 123.632 119.950 -0.195 0.000 2.572 114 F HA 0.327 4.855 4.527 0.000 0.000 0.370 114 F C -2.322 173.097 175.800 -0.635 0.000 1.103 114 F CA -2.502 55.142 58.000 -0.594 0.000 1.286 114 F CB 0.331 38.927 39.000 -0.672 0.000 1.105 114 F HN -0.045 nan 8.300 nan 0.000 0.583 115 P HA 0.055 nan 4.420 nan 0.000 0.257 115 P C 0.494 177.770 177.300 -0.040 0.000 1.162 115 P CA 2.020 64.865 63.100 -0.426 0.000 0.762 115 P CB 0.102 31.453 31.700 -0.582 0.000 0.753 116 G N 2.658 111.473 108.800 0.025 0.000 2.320 116 G HA2 -0.354 3.606 3.960 0.000 0.000 0.242 116 G HA3 -0.354 3.606 3.960 0.000 0.000 0.242 116 G C 1.163 176.204 174.900 0.236 0.000 1.033 116 G CA 0.301 45.481 45.100 0.132 0.000 0.620 116 G HN 0.669 nan 8.290 nan 0.000 0.517 117 H N 1.266 120.386 119.070 0.083 0.000 2.457 117 H HA -0.026 4.530 4.556 0.001 0.000 0.294 117 H C 2.890 178.220 175.328 0.003 0.000 1.064 117 H CA 1.312 57.389 56.048 0.047 0.000 1.330 117 H CB 0.093 29.905 29.762 0.083 0.000 1.395 117 H HN 0.659 nan 8.280 nan 0.000 0.541 118 S N 0.847 116.643 115.700 0.160 0.000 2.500 118 S HA -0.083 4.387 4.470 0.000 0.000 0.239 118 S C 2.297 176.914 174.600 0.028 0.000 0.989 118 S CA 0.528 58.785 58.200 0.095 0.000 0.951 118 S CB -0.140 63.098 63.200 0.063 0.000 0.759 118 S HN 0.442 nan 8.310 nan 0.000 0.523 119 A N 1.641 124.473 122.820 0.020 0.000 1.940 119 A HA 0.148 4.468 4.320 0.000 0.000 0.219 119 A C 2.154 179.727 177.584 -0.018 0.000 1.176 119 A CA 1.404 53.436 52.037 -0.007 0.000 0.631 119 A CB -0.459 18.538 19.000 -0.005 0.000 0.814 119 A HN 0.583 nan 8.150 nan 0.000 0.446 120 L N -2.543 118.661 121.223 -0.032 0.000 2.717 120 L HA 0.313 4.653 4.340 0.000 0.000 0.239 120 L C 0.583 177.412 176.870 -0.069 0.000 1.086 120 L CA -0.028 54.780 54.840 -0.053 0.000 0.897 120 L CB 0.232 42.240 42.059 -0.084 0.000 1.214 120 L HN 0.240 nan 8.230 nan 0.000 0.508 121 M N 2.237 121.775 119.600 -0.102 0.000 2.901 121 M HA 0.247 4.727 4.480 0.000 0.000 0.294 121 M C -0.621 175.762 176.300 0.139 0.000 1.255 121 M CA 0.107 55.261 55.300 -0.243 0.000 1.274 121 M CB 0.311 32.508 32.600 -0.671 0.000 1.173 121 M HN 0.046 nan 8.290 nan 0.000 0.525 122 K N 0.057 120.594 120.400 0.228 0.000 2.548 122 K HA 0.992 5.312 4.320 0.000 0.000 0.282 122 K C -0.738 175.759 176.600 -0.172 0.000 1.006 122 K CA -1.157 55.206 56.287 0.127 0.000 0.892 122 K CB 2.156 34.671 32.500 0.024 0.000 1.499 122 K HN 0.352 nan 8.250 nan 0.000 0.433 123 G N -0.031 108.353 108.800 -0.693 0.000 2.451 123 G HA2 0.435 4.395 3.960 0.000 0.000 0.292 123 G HA3 0.435 4.395 3.960 0.000 0.000 0.292 123 G C -1.376 173.101 174.900 -0.705 0.000 1.427 123 G CA -0.472 44.152 45.100 -0.793 0.000 0.792 123 G HN 0.830 nan 8.290 nan 0.000 0.498 124 T N -1.752 112.663 114.554 -0.231 0.000 2.943 124 T HA 0.769 5.119 4.350 0.000 0.000 0.284 124 T C -0.388 174.463 174.700 0.252 0.000 1.015 124 T CA -0.710 61.392 62.100 0.003 0.000 1.042 124 T CB 1.985 70.870 68.868 0.027 0.000 1.055 124 T HN 0.921 nan 8.240 nan 0.000 0.500 125 L N 1.607 123.005 121.223 0.293 0.000 2.410 125 L HA 0.718 5.058 4.340 0.000 0.000 0.270 125 L C -0.669 176.359 176.870 0.264 0.000 0.983 125 L CA -0.347 54.701 54.840 0.346 0.000 0.822 125 L CB 2.213 44.552 42.059 0.466 0.000 1.285 125 L HN 1.057 nan 8.230 nan 0.000 0.409 126 T N 5.001 119.659 114.554 0.173 0.000 2.916 126 T HA 0.376 4.726 4.350 0.000 0.000 0.298 126 T C -0.978 173.780 174.700 0.096 0.000 1.031 126 T CA -0.582 61.603 62.100 0.143 0.000 0.993 126 T CB 1.259 70.174 68.868 0.078 0.000 1.045 126 T HN 0.562 nan 8.240 nan 0.000 0.454 127 L N 5.127 126.428 121.223 0.131 0.000 2.363 127 L HA 0.471 4.811 4.340 0.000 0.000 0.286 127 L C 0.202 177.103 176.870 0.051 0.000 1.106 127 L CA -0.020 54.867 54.840 0.078 0.000 0.859 127 L CB 0.066 42.201 42.059 0.127 0.000 1.223 127 L HN 0.724 nan 8.230 nan 0.000 0.446 128 K N 0.000 120.415 120.400 0.026 0.000 2.780 128 K HA 0.000 4.320 4.320 0.000 0.000 0.191 128 K CA 0.000 56.302 56.287 0.025 0.000 0.838 128 K CB 0.000 32.515 32.500 0.024 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543