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 1bex_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL MKGTLTLK VARS RESID RESNAME ATOMNAME SS_SHIFT SHIFT RC_SHIFT HM_SHIFT EF_SHIFT SIGMA FORMAT %4d %4s %4s %9.3f %9.3f %9.3f %9.3f %9.3f %9.3f 1 A HA 0.000 nan 4.320 nan 0.000 0.244 1 A C 0.000 177.602 177.584 0.030 0.000 1.274 1 A CA 0.000 52.050 52.037 0.022 0.000 0.836 1 A CB 0.000 19.019 19.000 0.032 0.000 0.831 2 E N 0.018 120.228 120.200 0.017 0.000 2.534 2 E HA 0.013 4.359 4.350 -0.007 0.000 0.264 2 E C -0.003 176.614 176.600 0.028 0.000 0.981 2 E CA 0.415 56.811 56.400 -0.006 0.000 0.948 2 E CB 0.288 29.962 29.700 -0.043 0.000 0.934 2 E HN 0.562 nan 8.360 nan 0.000 0.459 3 c N 2.725 121.299 118.600 -0.042 0.000 2.319 3 c HA 0.167 4.733 4.570 -0.007 0.000 0.350 3 c C 0.398 174.207 174.090 -0.468 0.000 1.326 3 c CA -0.159 56.142 56.329 -0.046 0.000 1.737 3 c CB -2.146 40.334 42.510 -0.051 0.000 1.988 3 c HN 0.577 nan 8.230 nan 0.000 0.582 4 S N -1.275 114.092 115.700 -0.556 0.000 2.567 4 S HA 0.688 5.154 4.470 -0.007 0.000 0.270 4 S C -1.467 172.811 174.600 -0.537 0.000 1.152 4 S CA -0.601 57.075 58.200 -0.873 0.000 0.835 4 S CB 1.544 64.423 63.200 -0.536 0.000 1.115 4 S HN 0.171 nan 8.310 nan 0.000 0.459 5 V N 1.010 120.594 119.914 -0.551 0.000 2.888 5 V HA 0.619 4.735 4.120 -0.007 0.000 0.309 5 V C -1.931 173.978 176.094 -0.309 0.000 1.114 5 V CA -0.567 61.565 62.300 -0.281 0.000 0.940 5 V CB 2.125 33.873 31.823 -0.125 0.000 1.021 5 V HN 1.041 nan 8.190 nan 0.000 0.426 6 D N 6.335 126.610 120.400 -0.208 0.000 2.329 6 D HA 0.499 5.135 4.640 -0.007 0.000 0.232 6 D C -0.348 175.859 176.300 -0.154 0.000 1.088 6 D CA 0.053 53.946 54.000 -0.178 0.000 0.835 6 D CB 1.416 42.147 40.800 -0.116 0.000 1.078 6 D HN 0.410 nan 8.370 nan 0.000 0.495 7 I N 1.300 121.764 120.570 -0.178 0.000 2.493 7 I HA 0.306 4.472 4.170 -0.007 0.000 0.298 7 I C 0.179 176.301 176.117 0.010 0.000 0.998 7 I CA -0.761 60.469 61.300 -0.118 0.000 1.137 7 I CB 1.626 39.470 38.000 -0.260 0.000 1.310 7 I HN 0.070 nan 8.210 nan 0.000 0.445 8 Q N 3.167 123.019 119.800 0.087 0.000 2.333 8 Q HA 0.625 4.961 4.340 -0.007 0.000 0.267 8 Q C -0.148 175.940 176.000 0.145 0.000 1.012 8 Q CA -0.663 55.202 55.803 0.103 0.000 0.824 8 Q CB 2.878 31.652 28.738 0.060 0.000 1.290 8 Q HN 0.891 nan 8.270 nan 0.000 0.449 9 G N 2.035 110.855 108.800 0.034 0.000 2.533 9 G HA2 0.357 4.313 3.960 -0.007 0.000 0.310 9 G HA3 0.357 4.313 3.960 -0.007 0.000 0.310 9 G C -0.621 174.044 174.900 -0.391 0.000 1.266 9 G CA -0.530 44.387 45.100 -0.304 0.000 0.967 9 G HN 0.777 nan 8.290 nan 0.000 0.493 10 N N 0.753 119.260 118.700 -0.322 0.000 2.530 10 N HA 0.246 4.982 4.740 -0.007 0.000 0.283 10 N C -0.268 175.224 175.510 -0.030 0.000 1.238 10 N CA -0.867 52.091 53.050 -0.154 0.000 0.971 10 N CB 1.727 40.183 38.487 -0.051 0.000 1.195 10 N HN 0.041 nan 8.380 nan 0.000 0.583 11 D N -0.607 119.844 120.400 0.084 0.000 2.392 11 D HA -0.063 4.573 4.640 -0.007 0.000 0.228 11 D C 0.371 176.686 176.300 0.025 0.000 1.003 11 D CA 1.073 55.140 54.000 0.111 0.000 0.917 11 D CB -0.035 40.830 40.800 0.109 0.000 0.890 11 D HN 0.513 nan 8.370 nan 0.000 0.532 12 Q N -0.750 119.037 119.800 -0.022 0.000 2.220 12 Q HA 0.335 4.671 4.340 -0.007 0.000 0.205 12 Q C 0.239 176.170 176.000 -0.114 0.000 0.865 12 Q CA -0.218 55.555 55.803 -0.051 0.000 0.960 12 Q CB 0.337 29.052 28.738 -0.039 0.000 1.097 12 Q HN 0.067 nan 8.270 nan 0.000 0.493 13 M N 0.677 120.175 119.600 -0.169 0.000 2.347 13 M HA -0.290 4.186 4.480 -0.007 0.000 0.198 13 M C -1.352 174.745 176.300 -0.337 0.000 0.549 13 M CA 0.643 55.745 55.300 -0.330 0.000 0.481 13 M CB -0.716 31.676 32.600 -0.347 0.000 1.393 13 M HN 0.229 nan 8.290 nan 0.000 0.905 14 Q N -0.460 119.126 119.800 -0.356 0.000 2.389 14 Q HA 0.685 5.021 4.340 -0.007 0.000 0.277 14 Q C -1.208 174.642 176.000 -0.250 0.000 1.082 14 Q CA -0.705 54.953 55.803 -0.241 0.000 0.810 14 Q CB 2.010 30.691 28.738 -0.096 0.000 1.374 14 Q HN 0.262 nan 8.270 nan 0.000 0.422 15 F N 1.601 121.523 119.950 -0.046 0.000 2.397 15 F HA 0.230 4.755 4.527 -0.003 0.000 0.331 15 F C 1.135 176.959 175.800 0.040 0.000 1.090 15 F CA -1.122 56.893 58.000 0.024 0.000 1.065 15 F CB 0.986 40.109 39.000 0.205 0.000 1.184 15 F HN 0.574 nan 8.300 nan 0.000 0.499 16 N N -0.141 118.712 118.700 0.254 0.000 2.485 16 N HA 0.026 4.762 4.740 -0.007 0.000 0.199 16 N C -0.221 175.378 175.510 0.148 0.000 1.236 16 N CA 0.221 53.357 53.050 0.143 0.000 0.852 16 N CB 0.097 38.636 38.487 0.086 0.000 1.018 16 N HN 0.487 nan 8.380 nan 0.000 0.457 17 T N -0.184 114.507 114.554 0.227 0.000 3.003 17 T HA 0.254 4.600 4.350 -0.007 0.000 0.354 17 T C -1.403 173.520 174.700 0.372 0.000 1.651 17 T CA -0.749 61.485 62.100 0.223 0.000 1.103 17 T CB 0.468 69.425 68.868 0.148 0.000 1.450 17 T HN 0.300 nan 8.240 nan 0.000 0.484 18 N N 1.689 120.569 118.700 0.299 0.000 2.238 18 N HA 0.533 5.269 4.740 -0.007 0.000 0.235 18 N C -0.489 175.171 175.510 0.250 0.000 1.209 18 N CA -0.091 53.117 53.050 0.263 0.000 0.879 18 N CB 1.179 39.739 38.487 0.120 0.000 1.136 18 N HN 0.749 nan 8.380 nan 0.000 0.517 19 A N 0.387 123.415 122.820 0.346 0.000 2.480 19 A HA 0.664 4.980 4.320 -0.007 0.000 0.289 19 A C -1.446 176.305 177.584 0.278 0.000 1.044 19 A CA -0.615 51.598 52.037 0.294 0.000 0.761 19 A CB 0.815 19.911 19.000 0.160 0.000 1.289 19 A HN 0.182 nan 8.150 nan 0.000 0.401 20 I N 1.610 122.362 120.570 0.304 0.000 2.569 20 I HA 0.675 4.840 4.170 -0.007 0.000 0.296 20 I C 0.195 176.374 176.117 0.104 0.000 1.028 20 I CA -0.575 60.826 61.300 0.169 0.000 1.082 20 I CB 2.719 40.800 38.000 0.136 0.000 1.264 20 I HN 0.704 nan 8.210 nan 0.000 0.429 21 T N 3.994 118.564 114.554 0.027 0.000 2.848 21 T HA 0.639 4.985 4.350 -0.007 0.000 0.285 21 T C -0.992 173.609 174.700 -0.165 0.000 0.995 21 T CA -0.576 61.507 62.100 -0.027 0.000 0.970 21 T CB 1.480 70.356 68.868 0.013 0.000 0.976 21 T HN 0.206 nan 8.240 nan 0.000 0.441 22 V N 4.487 124.241 119.914 -0.266 0.000 2.370 22 V HA 0.336 4.452 4.120 -0.007 0.000 0.279 22 V C 0.392 176.369 176.094 -0.195 0.000 1.029 22 V CA -0.853 61.160 62.300 -0.477 0.000 0.870 22 V CB 1.325 32.764 31.823 -0.640 0.000 0.984 22 V HN 0.986 nan 8.190 nan 0.000 0.451 23 D N 4.160 124.496 120.400 -0.106 0.000 2.349 23 D HA 0.009 4.645 4.640 -0.007 0.000 0.266 23 D C 1.200 177.481 176.300 -0.031 0.000 1.293 23 D CA 0.278 54.259 54.000 -0.030 0.000 0.926 23 D CB 0.782 41.592 40.800 0.017 0.000 1.090 23 D HN 0.530 nan 8.370 nan 0.000 0.502 24 K N 1.492 121.878 120.400 -0.024 0.000 2.189 24 K HA -0.183 4.132 4.320 -0.007 0.000 0.207 24 K C 1.609 178.205 176.600 -0.006 0.000 1.046 24 K CA 1.408 57.688 56.287 -0.012 0.000 0.928 24 K CB 0.213 32.713 32.500 0.001 0.000 0.720 24 K HN 0.252 nan 8.250 nan 0.000 0.458 25 S N -0.188 115.510 115.700 -0.003 0.000 2.496 25 S HA 0.006 4.472 4.470 -0.007 0.000 0.224 25 S C 0.616 175.215 174.600 -0.003 0.000 0.996 25 S CA 0.015 58.214 58.200 -0.001 0.000 0.927 25 S CB -0.075 63.125 63.200 0.000 0.000 0.774 25 S HN 0.295 nan 8.310 nan 0.000 0.524 26 c N 3.462 122.061 118.600 -0.001 0.000 2.653 26 c HA 0.145 4.711 4.570 -0.007 0.000 0.421 26 c C 1.894 175.976 174.090 -0.014 0.000 1.334 26 c CA -0.505 55.823 56.329 -0.001 0.000 1.885 26 c CB 0.044 42.573 42.510 0.031 0.000 2.645 26 c HN 0.473 nan 8.230 nan 0.000 0.601 27 K N 1.169 121.555 120.400 -0.022 0.000 2.167 27 K HA -0.005 4.310 4.320 -0.007 0.000 0.203 27 K C 0.663 177.239 176.600 -0.039 0.000 1.052 27 K CA 1.126 57.400 56.287 -0.023 0.000 0.956 27 K CB 0.160 32.648 32.500 -0.021 0.000 0.735 27 K HN 0.732 nan 8.250 nan 0.000 0.451 28 Q N -1.091 118.670 119.800 -0.065 0.000 2.544 28 Q HA 0.425 4.761 4.340 -0.007 0.000 0.291 28 Q C -1.620 174.291 176.000 -0.149 0.000 1.068 28 Q CA -0.795 54.934 55.803 -0.124 0.000 0.785 28 Q CB 2.248 30.914 28.738 -0.121 0.000 1.481 28 Q HN -0.064 nan 8.270 nan 0.000 0.430 29 F N -0.004 119.605 119.950 -0.568 0.000 2.581 29 F HA 0.482 4.994 4.527 -0.025 0.000 0.311 29 F C -1.177 174.251 175.800 -0.620 0.000 1.113 29 F CA -0.157 57.460 58.000 -0.640 0.000 0.935 29 F CB 2.313 40.795 39.000 -0.862 0.000 1.232 29 F HN 0.316 nan 8.300 nan 0.000 0.445 30 T N 4.972 118.927 114.554 -0.998 0.000 2.824 30 T HA 0.595 4.941 4.350 -0.007 0.000 0.282 30 T C -1.289 172.937 174.700 -0.790 0.000 0.993 30 T CA -0.529 61.169 62.100 -0.670 0.000 0.967 30 T CB 1.713 70.305 68.868 -0.460 0.000 0.960 30 T HN 0.335 nan 8.240 nan 0.000 0.441 31 V N 4.237 123.810 119.914 -0.568 0.000 2.435 31 V HA 0.426 4.542 4.120 -0.007 0.000 0.290 31 V C -0.224 175.600 176.094 -0.448 0.000 1.030 31 V CA -0.905 60.995 62.300 -0.666 0.000 0.881 31 V CB 1.520 32.650 31.823 -1.155 0.000 0.983 31 V HN 0.860 nan 8.190 nan 0.000 0.445 32 N N 4.332 122.804 118.700 -0.381 0.000 2.558 32 N HA 0.502 5.238 4.740 -0.007 0.000 0.242 32 N C -0.989 174.414 175.510 -0.179 0.000 0.979 32 N CA -0.547 52.364 53.050 -0.233 0.000 0.931 32 N CB 1.645 40.016 38.487 -0.193 0.000 1.122 32 N HN 0.487 nan 8.380 nan 0.000 0.508 33 L N 2.512 123.671 121.223 -0.106 0.000 2.312 33 L HA 0.582 4.918 4.340 -0.007 0.000 0.281 33 L C -0.044 176.860 176.870 0.056 0.000 1.070 33 L CA 0.039 54.877 54.840 -0.004 0.000 0.805 33 L CB 1.025 43.139 42.059 0.092 0.000 1.174 33 L HN 0.574 nan 8.230 nan 0.000 0.434 34 S N 2.652 118.406 115.700 0.090 0.000 2.661 34 S HA 0.521 4.987 4.470 -0.007 0.000 0.285 34 S C -0.962 173.753 174.600 0.192 0.000 1.138 34 S CA -0.685 57.586 58.200 0.119 0.000 0.855 34 S CB 1.471 64.712 63.200 0.068 0.000 1.136 34 S HN 0.754 nan 8.310 nan 0.000 0.484 35 H N 2.033 121.162 119.070 0.098 0.000 2.569 35 H HA 0.489 5.041 4.556 -0.007 0.000 0.247 35 H C -2.901 172.473 175.328 0.077 0.000 1.346 35 H CA -1.915 54.205 56.048 0.121 0.000 1.502 35 H CB 1.003 30.839 29.762 0.124 0.000 1.512 35 H HN 0.501 nan 8.280 nan 0.000 0.502 36 P HA 0.322 nan 4.420 nan 0.000 0.270 36 P C 0.545 177.996 177.300 0.251 0.000 1.223 36 P CA 0.755 63.960 63.100 0.175 0.000 0.785 36 P CB 1.445 33.202 31.700 0.095 0.000 0.923 37 G N 1.703 110.593 108.800 0.149 0.000 2.409 37 G HA2 -0.150 3.806 3.960 -0.007 0.000 0.421 37 G HA3 -0.150 3.806 3.960 -0.007 0.000 0.421 37 G C -0.103 174.834 174.900 0.061 0.000 1.259 37 G CA -0.028 45.149 45.100 0.128 0.000 1.011 37 G HN 0.496 nan 8.290 nan 0.000 0.497 38 N N -0.869 117.849 118.700 0.031 0.000 2.168 38 N HA 0.276 5.011 4.740 -0.007 0.000 0.216 38 N C 0.476 175.949 175.510 -0.061 0.000 1.259 38 N CA -0.321 52.717 53.050 -0.020 0.000 0.902 38 N CB 0.754 39.239 38.487 -0.004 0.000 1.079 38 N HN 0.438 nan 8.380 nan 0.000 0.507 39 L N 3.276 124.464 121.223 -0.058 0.000 2.410 39 L HA 0.302 4.638 4.340 -0.007 0.000 0.273 39 L C -1.925 174.831 176.870 -0.190 0.000 1.152 39 L CA -1.558 53.231 54.840 -0.085 0.000 0.855 39 L CB 0.260 42.301 42.059 -0.031 0.000 1.129 39 L HN -0.068 nan 8.230 nan 0.000 0.463 40 P HA 0.028 nan 4.420 nan 0.000 0.272 40 P C -0.018 177.203 177.300 -0.132 0.000 1.240 40 P CA -0.541 62.483 63.100 -0.127 0.000 0.791 40 P CB 0.611 32.277 31.700 -0.057 0.000 0.978 41 K N 1.946 122.291 120.400 -0.092 0.000 2.148 41 K HA -0.145 4.171 4.320 -0.007 0.000 0.204 41 K C 1.210 177.853 176.600 0.073 0.000 1.050 41 K CA 1.640 57.900 56.287 -0.045 0.000 0.942 41 K CB -0.711 31.808 32.500 0.032 0.000 0.724 41 K HN 0.416 nan 8.250 nan 0.000 0.446 42 N N 1.091 119.859 118.700 0.114 0.000 2.453 42 N HA -0.102 4.634 4.740 -0.007 0.000 0.183 42 N C 1.365 177.039 175.510 0.275 0.000 1.041 42 N CA 1.065 54.254 53.050 0.232 0.000 0.900 42 N CB 0.127 38.694 38.487 0.133 0.000 0.961 42 N HN 0.150 nan 8.380 nan 0.000 0.443 43 V N -0.416 119.547 119.914 0.081 0.000 3.455 43 V HA 0.262 4.378 4.120 -0.007 0.000 0.250 43 V C 1.145 177.112 176.094 -0.212 0.000 1.230 43 V CA 0.482 62.804 62.300 0.036 0.000 1.105 43 V CB 0.338 32.171 31.823 0.016 0.000 0.850 43 V HN 0.220 nan 8.190 nan 0.000 0.461 44 M N 0.638 119.999 119.600 -0.399 0.000 4.494 44 M HA 0.360 4.836 4.480 -0.007 0.000 0.546 44 M C 0.380 176.270 176.300 -0.683 0.000 2.065 44 M CA 0.012 54.994 55.300 -0.529 0.000 0.552 44 M CB 0.768 33.266 32.600 -0.170 0.000 1.463 44 M HN 0.275 nan 8.290 nan 0.000 0.596 45 G N 0.673 108.994 108.800 -0.798 0.000 2.442 45 G HA2 0.401 4.357 3.960 -0.007 0.000 0.249 45 G HA3 0.401 4.357 3.960 -0.007 0.000 0.249 45 G C -0.662 174.076 174.900 -0.271 0.000 1.263 45 G CA 0.126 45.036 45.100 -0.317 0.000 0.846 45 G HN 0.492 nan 8.290 nan 0.000 0.555 46 H N 0.851 120.047 119.070 0.209 0.000 2.637 46 H HA 0.392 4.944 4.556 -0.007 0.000 0.363 46 H C -0.167 175.340 175.328 0.298 0.000 1.131 46 H CA -0.821 55.358 56.048 0.218 0.000 1.183 46 H CB 2.302 32.116 29.762 0.086 0.000 1.637 46 H HN 0.696 nan 8.280 nan 0.000 0.531 47 N N 0.639 119.631 118.700 0.486 0.000 2.509 47 N HA 0.209 4.944 4.740 -0.007 0.000 0.280 47 N C -1.508 174.323 175.510 0.534 0.000 1.306 47 N CA -0.963 52.352 53.050 0.441 0.000 0.782 47 N CB 1.805 40.501 38.487 0.349 0.000 1.493 47 N HN 0.609 nan 8.380 nan 0.000 0.498 48 W N 1.133 122.577 121.300 0.240 0.000 2.475 48 W HA 0.673 5.327 4.660 -0.010 0.000 0.320 48 W C -1.832 174.699 176.519 0.019 0.000 1.022 48 W CA -0.506 56.920 57.345 0.135 0.000 1.240 48 W CB 1.038 30.498 29.460 0.000 0.000 1.328 48 W HN 0.365 nan 8.180 nan 0.000 0.439 49 V N 7.446 126.976 119.914 -0.640 0.000 2.680 49 V HA 0.556 4.672 4.120 -0.007 0.000 0.309 49 V C -1.017 174.308 176.094 -1.281 0.000 1.052 49 V CA -1.119 60.694 62.300 -0.813 0.000 0.908 49 V CB 1.506 32.838 31.823 -0.817 0.000 1.001 49 V HN 0.448 nan 8.190 nan 0.000 0.431 50 L N 4.157 124.872 121.223 -0.847 0.000 2.362 50 L HA 0.936 5.272 4.340 -0.007 0.000 0.275 50 L C -0.104 176.655 176.870 -0.185 0.000 0.998 50 L CA 0.444 54.931 54.840 -0.589 0.000 0.820 50 L CB 1.975 43.655 42.059 -0.631 0.000 1.270 50 L HN 0.960 nan 8.230 nan 0.000 0.415 51 S N 1.192 116.941 115.700 0.081 0.000 2.671 51 S HA 0.727 5.193 4.470 -0.007 0.000 0.277 51 S C -0.250 174.502 174.600 0.253 0.000 1.165 51 S CA -0.146 58.169 58.200 0.191 0.000 0.822 51 S CB 1.037 64.395 63.200 0.263 0.000 1.150 51 S HN 0.891 nan 8.310 nan 0.000 0.479 52 T N -0.950 113.706 114.554 0.169 0.000 2.701 52 T HA 0.561 4.907 4.350 -0.007 0.000 0.303 52 T C 1.626 176.321 174.700 -0.008 0.000 1.030 52 T CA -0.139 61.963 62.100 0.003 0.000 1.010 52 T CB -0.067 68.751 68.868 -0.082 0.000 1.007 52 T HN 1.326 nan 8.240 nan 0.000 0.532 53 A N 0.485 123.251 122.820 -0.090 0.000 1.968 53 A HA 0.287 4.603 4.320 -0.007 0.000 0.217 53 A C 2.602 180.137 177.584 -0.082 0.000 1.169 53 A CA 1.349 53.343 52.037 -0.073 0.000 0.638 53 A CB -1.425 17.521 19.000 -0.091 0.000 0.812 53 A HN 1.165 nan 8.150 nan 0.000 0.446 54 A N -0.326 122.447 122.820 -0.078 0.000 2.015 54 A HA -0.104 4.212 4.320 -0.007 0.000 0.219 54 A C 1.544 179.091 177.584 -0.061 0.000 1.163 54 A CA 1.726 53.722 52.037 -0.069 0.000 0.646 54 A CB -0.310 18.654 19.000 -0.060 0.000 0.806 54 A HN 0.404 nan 8.150 nan 0.000 0.448 55 D N -1.294 119.081 120.400 -0.043 0.000 2.354 55 D HA 0.022 4.658 4.640 -0.007 0.000 0.209 55 D C 1.698 177.958 176.300 -0.068 0.000 1.015 55 D CA 0.548 54.531 54.000 -0.028 0.000 0.867 55 D CB -0.152 40.661 40.800 0.021 0.000 0.933 55 D HN 0.543 nan 8.370 nan 0.000 0.520 56 M N 0.405 119.920 119.600 -0.142 0.000 2.088 56 M HA -0.299 4.177 4.480 -0.007 0.000 0.256 56 M C 1.843 177.885 176.300 -0.429 0.000 1.071 56 M CA 1.581 56.626 55.300 -0.424 0.000 1.097 56 M CB 0.150 32.436 32.600 -0.523 0.000 1.315 56 M HN -0.201 nan 8.290 nan 0.000 0.406 57 Q N 0.106 119.748 119.800 -0.262 0.000 2.096 57 Q HA -0.072 4.264 4.340 -0.007 0.000 0.204 57 Q C 2.129 178.049 176.000 -0.133 0.000 0.982 57 Q CA 2.022 57.709 55.803 -0.194 0.000 0.850 57 Q CB -1.111 27.547 28.738 -0.134 0.000 0.901 57 Q HN 0.763 nan 8.270 nan 0.000 0.422 58 G N -0.602 108.141 108.800 -0.095 0.000 2.408 58 G HA2 -0.132 3.824 3.960 -0.007 0.000 0.217 58 G HA3 -0.132 3.824 3.960 -0.007 0.000 0.217 58 G C 1.545 176.427 174.900 -0.030 0.000 1.150 58 G CA 0.820 45.889 45.100 -0.051 0.000 0.776 58 G HN 0.295 nan 8.290 nan 0.000 0.542 59 V N 0.376 120.276 119.914 -0.023 0.000 2.427 59 V HA -0.121 3.995 4.120 -0.007 0.000 0.248 59 V C 2.939 179.072 176.094 0.066 0.000 1.051 59 V CA 1.170 63.505 62.300 0.058 0.000 1.048 59 V CB -0.026 31.910 31.823 0.189 0.000 0.666 59 V HN 0.240 nan 8.190 nan 0.000 0.456 60 V N 0.828 120.721 119.914 -0.034 0.000 2.323 60 V HA -0.226 3.890 4.120 -0.007 0.000 0.244 60 V C 2.858 178.942 176.094 -0.016 0.000 1.041 60 V CA 2.577 64.862 62.300 -0.025 0.000 1.025 60 V CB -0.860 30.869 31.823 -0.156 0.000 0.656 60 V HN 0.823 nan 8.190 nan 0.000 0.451 61 T N -2.336 112.194 114.554 -0.039 0.000 2.777 61 T HA -0.195 4.151 4.350 -0.007 0.000 0.266 61 T C 1.573 176.268 174.700 -0.008 0.000 1.040 61 T CA 1.558 63.640 62.100 -0.030 0.000 1.141 61 T CB -0.436 68.410 68.868 -0.037 0.000 0.868 61 T HN 0.382 nan 8.240 nan 0.000 0.444 62 D N 1.494 121.895 120.400 0.001 0.000 2.219 62 D HA 0.069 4.704 4.640 -0.007 0.000 0.205 62 D C 2.350 178.668 176.300 0.030 0.000 0.970 62 D CA 1.165 55.172 54.000 0.011 0.000 0.851 62 D CB -0.823 39.983 40.800 0.009 0.000 0.943 62 D HN 0.596 nan 8.370 nan 0.000 0.488 63 G N 1.070 109.900 108.800 0.049 0.000 2.404 63 G HA2 -0.262 3.694 3.960 -0.007 0.000 0.215 63 G HA3 -0.262 3.694 3.960 -0.007 0.000 0.215 63 G C 1.555 176.534 174.900 0.131 0.000 1.174 63 G CA 0.728 45.881 45.100 0.089 0.000 0.780 63 G HN 0.216 nan 8.290 nan 0.000 0.537 64 M N 1.078 120.719 119.600 0.068 0.000 2.082 64 M HA -0.067 4.409 4.480 -0.007 0.000 0.258 64 M C 2.646 179.014 176.300 0.114 0.000 1.069 64 M CA 2.040 57.365 55.300 0.041 0.000 1.102 64 M CB -0.177 32.385 32.600 -0.064 0.000 1.336 64 M HN 0.260 nan 8.290 nan 0.000 0.404 65 A N -0.789 122.062 122.820 0.053 0.000 2.172 65 A HA -0.070 4.246 4.320 -0.007 0.000 0.216 65 A C 2.010 179.612 177.584 0.029 0.000 1.154 65 A CA 1.720 53.778 52.037 0.034 0.000 0.701 65 A CB -0.633 18.374 19.000 0.011 0.000 0.789 65 A HN 0.640 nan 8.150 nan 0.000 0.465 66 S N -1.189 114.534 115.700 0.038 0.000 2.436 66 S HA 0.384 4.850 4.470 -0.007 0.000 0.228 66 S C 1.118 175.667 174.600 -0.085 0.000 1.014 66 S CA 0.827 59.018 58.200 -0.015 0.000 0.950 66 S CB -0.258 62.932 63.200 -0.016 0.000 0.784 66 S HN 1.661 nan 8.310 nan 0.000 0.504 67 G N 0.538 109.269 108.800 -0.115 0.000 2.603 67 G HA2 -0.112 3.844 3.960 -0.007 0.000 0.686 67 G HA3 -0.112 3.844 3.960 -0.007 0.000 0.686 67 G C 0.006 174.313 174.900 -0.988 0.000 1.286 67 G CA -0.259 44.642 45.100 -0.332 0.000 0.871 67 G HN 0.251 nan 8.290 nan 0.000 0.568 68 L N -0.375 120.285 121.223 -0.939 0.000 2.109 68 L HA 0.209 4.545 4.340 -0.007 0.000 0.207 68 L C 2.230 178.846 176.870 -0.423 0.000 1.086 68 L CA 2.688 56.988 54.840 -0.900 0.000 0.760 68 L CB -0.445 41.415 42.059 -0.332 0.000 0.910 68 L HN 0.580 nan 8.230 nan 0.000 0.437 69 D N 0.068 120.306 120.400 -0.270 0.000 2.354 69 D HA -0.136 4.500 4.640 -0.007 0.000 0.216 69 D C 1.412 177.631 176.300 -0.134 0.000 0.970 69 D CA 1.002 54.913 54.000 -0.148 0.000 0.905 69 D CB 0.061 40.800 40.800 -0.103 0.000 0.903 69 D HN 0.453 nan 8.370 nan 0.000 0.508 70 K N -0.010 120.271 120.400 -0.197 0.000 2.387 70 K HA 0.053 4.369 4.320 -0.007 0.000 0.203 70 K C -0.402 176.128 176.600 -0.117 0.000 1.030 70 K CA -0.146 56.063 56.287 -0.131 0.000 1.099 70 K CB 1.330 33.761 32.500 -0.115 0.000 0.863 70 K HN -0.201 nan 8.250 nan 0.000 0.529 71 D N 0.300 120.602 120.400 -0.164 0.000 3.017 71 D HA -0.180 4.456 4.640 -0.007 0.000 0.220 71 D C -0.988 175.339 176.300 0.046 0.000 1.141 71 D CA 0.621 54.602 54.000 -0.032 0.000 0.848 71 D CB -1.759 39.074 40.800 0.055 0.000 1.102 71 D HN 0.284 nan 8.370 nan 0.000 0.427 72 Y N -2.808 117.484 120.300 -0.015 0.000 3.108 72 Y HA -0.200 4.346 4.550 -0.008 0.000 0.208 72 Y C 0.041 175.930 175.900 -0.018 0.000 1.245 72 Y CA 0.510 58.583 58.100 -0.044 0.000 1.171 72 Y CB -1.181 37.230 38.460 -0.082 0.000 1.331 72 Y HN 0.303 nan 8.280 nan 0.000 0.534 73 L N 0.421 121.675 121.223 0.051 0.000 2.464 73 L HA 0.425 4.761 4.340 -0.007 0.000 0.266 73 L C -0.196 176.661 176.870 -0.022 0.000 0.965 73 L CA -1.429 53.414 54.840 0.005 0.000 0.833 73 L CB 1.624 43.630 42.059 -0.088 0.000 1.296 73 L HN 0.145 nan 8.230 nan 0.000 0.405 74 K N 6.047 126.443 120.400 -0.007 0.000 2.402 74 K HA 0.293 4.609 4.320 -0.007 0.000 0.285 74 K C -2.220 174.367 176.600 -0.022 0.000 1.054 74 K CA -1.092 55.189 56.287 -0.010 0.000 1.001 74 K CB 0.579 33.081 32.500 0.002 0.000 0.946 74 K HN 0.289 nan 8.250 nan 0.000 0.473 75 P HA -0.083 nan 4.420 nan 0.000 0.261 75 P C -0.963 176.335 177.300 -0.004 0.000 1.173 75 P CA 0.521 63.612 63.100 -0.014 0.000 0.760 75 P CB 0.337 32.032 31.700 -0.009 0.000 0.783 76 D N -0.345 120.057 120.400 0.003 0.000 2.837 76 D HA -0.174 4.462 4.640 -0.007 0.000 0.230 76 D C -0.078 176.229 176.300 0.011 0.000 1.152 76 D CA 1.031 55.039 54.000 0.013 0.000 0.736 76 D CB -1.029 39.779 40.800 0.014 0.000 1.084 76 D HN 0.459 nan 8.370 nan 0.000 0.429 77 D N 0.228 120.630 120.400 0.004 0.000 2.363 77 D HA 0.070 4.706 4.640 -0.007 0.000 0.263 77 D C 1.333 177.646 176.300 0.021 0.000 1.258 77 D CA 0.530 54.536 54.000 0.010 0.000 0.907 77 D CB 0.754 41.558 40.800 0.007 0.000 1.107 77 D HN 0.153 nan 8.370 nan 0.000 0.495 78 S N 3.925 119.639 115.700 0.023 0.000 2.474 78 S HA -0.142 4.324 4.470 -0.007 0.000 0.235 78 S C 1.596 176.216 174.600 0.034 0.000 0.997 78 S CA 0.493 58.710 58.200 0.028 0.000 0.949 78 S CB 0.005 63.220 63.200 0.025 0.000 0.766 78 S HN 0.508 nan 8.310 nan 0.000 0.517 79 R N 0.660 121.182 120.500 0.037 0.000 2.276 79 R HA 0.198 4.534 4.340 -0.007 0.000 0.203 79 R C -0.234 176.101 176.300 0.059 0.000 1.017 79 R CA 0.192 56.321 56.100 0.049 0.000 1.010 79 R CB -0.143 30.187 30.300 0.050 0.000 0.900 79 R HN 0.275 nan 8.270 nan 0.000 0.469 80 V N 1.858 121.799 119.914 0.046 0.000 2.427 80 V HA 0.037 4.153 4.120 -0.007 0.000 0.268 80 V C 1.327 177.433 176.094 0.019 0.000 1.046 80 V CA 0.193 62.511 62.300 0.031 0.000 0.970 80 V CB 1.055 32.889 31.823 0.017 0.000 1.001 80 V HN 0.187 nan 8.190 nan 0.000 0.476 81 I N 3.752 124.304 120.570 -0.030 0.000 2.480 81 I HA 0.228 4.394 4.170 -0.007 0.000 0.251 81 I C 1.073 177.115 176.117 -0.124 0.000 1.124 81 I CA 1.180 62.429 61.300 -0.085 0.000 1.444 81 I CB 0.137 38.038 38.000 -0.165 0.000 1.098 81 I HN 0.712 nan 8.210 nan 0.000 0.428 82 A N -0.298 122.441 122.820 -0.135 0.000 2.605 82 A HA 0.687 5.003 4.320 -0.007 0.000 0.294 82 A C -1.413 176.234 177.584 0.104 0.000 1.062 82 A CA -0.444 51.568 52.037 -0.040 0.000 0.682 82 A CB 0.838 19.698 19.000 -0.233 0.000 1.278 82 A HN 0.451 nan 8.150 nan 0.000 0.410 83 H N -1.458 117.683 119.070 0.119 0.000 3.068 83 H HA 0.764 5.317 4.556 -0.005 0.000 0.342 83 H C -0.291 175.166 175.328 0.215 0.000 1.284 83 H CA -0.062 56.077 56.048 0.152 0.000 1.181 83 H CB 0.913 30.699 29.762 0.040 0.000 1.898 83 H HN 0.953 nan 8.280 nan 0.000 0.540 84 T N -0.732 114.004 114.554 0.303 0.000 2.892 84 T HA 0.496 4.842 4.350 -0.007 0.000 0.280 84 T C 0.100 174.983 174.700 0.304 0.000 1.004 84 T CA -0.950 61.263 62.100 0.189 0.000 0.950 84 T CB 1.173 70.181 68.868 0.233 0.000 1.309 84 T HN 0.865 nan 8.240 nan 0.000 0.592 85 K N -0.441 120.094 120.400 0.225 0.000 2.240 85 K HA 0.650 4.966 4.320 -0.007 0.000 0.237 85 K C -0.698 176.050 176.600 0.247 0.000 1.027 85 K CA -1.081 55.354 56.287 0.247 0.000 0.937 85 K CB 0.331 32.931 32.500 0.167 0.000 1.171 85 K HN 0.367 nan 8.250 nan 0.000 0.479 86 L N 1.503 122.860 121.223 0.224 0.000 2.313 86 L HA 0.279 4.615 4.340 -0.007 0.000 0.282 86 L C -0.918 176.072 176.870 0.200 0.000 1.092 86 L CA -0.069 54.918 54.840 0.245 0.000 0.831 86 L CB 0.371 42.582 42.059 0.253 0.000 1.159 86 L HN 0.543 nan 8.230 nan 0.000 0.442 87 I N 3.509 124.215 120.570 0.226 0.000 2.562 87 I HA 0.690 4.856 4.170 -0.007 0.000 0.301 87 I C 0.492 176.704 176.117 0.158 0.000 1.003 87 I CA -0.046 61.368 61.300 0.189 0.000 1.127 87 I CB 1.955 40.094 38.000 0.232 0.000 1.304 87 I HN 0.647 nan 8.210 nan 0.000 0.446 88 G N 2.235 111.042 108.800 0.011 0.000 2.537 88 G HA2 0.498 4.454 3.960 -0.007 0.000 0.323 88 G HA3 0.498 4.454 3.960 -0.007 0.000 0.323 88 G C -0.668 173.926 174.900 -0.510 0.000 1.207 88 G CA -0.503 44.449 45.100 -0.247 0.000 0.976 88 G HN 0.678 nan 8.290 nan 0.000 0.487 89 S N -0.937 114.139 115.700 -1.040 0.000 2.558 89 S HA 0.373 4.839 4.470 -0.007 0.000 0.291 89 S C 1.607 176.092 174.600 -0.192 0.000 1.306 89 S CA 1.128 58.913 58.200 -0.691 0.000 1.056 89 S CB 0.467 63.406 63.200 -0.435 0.000 0.836 89 S HN 2.581 nan 8.310 nan 0.000 0.504 90 G N 2.169 110.951 108.800 -0.031 0.000 2.184 90 G HA2 -0.234 3.722 3.960 -0.007 0.000 0.264 90 G HA3 -0.234 3.722 3.960 -0.007 0.000 0.264 90 G C -0.078 174.830 174.900 0.013 0.000 0.975 90 G CA 0.611 45.712 45.100 0.001 0.000 0.642 90 G HN 0.854 nan 8.290 nan 0.000 0.536 91 E N -0.455 119.760 120.200 0.025 0.000 2.254 91 E HA 0.766 5.112 4.350 -0.007 0.000 0.258 91 E C -0.035 176.610 176.600 0.075 0.000 1.033 91 E CA -0.671 55.753 56.400 0.041 0.000 0.893 91 E CB 1.133 30.854 29.700 0.034 0.000 1.204 91 E HN 0.229 nan 8.360 nan 0.000 0.425 92 K N 0.365 120.801 120.400 0.059 0.000 2.532 92 K HA 0.425 4.741 4.320 -0.007 0.000 0.265 92 K C -1.758 174.870 176.600 0.046 0.000 0.948 92 K CA -0.681 55.639 56.287 0.054 0.000 0.842 92 K CB 2.097 34.613 32.500 0.026 0.000 1.392 92 K HN 0.347 nan 8.250 nan 0.000 0.436 93 D N -0.257 120.167 120.400 0.039 0.000 2.654 93 D HA 0.489 5.125 4.640 -0.007 0.000 0.231 93 D C -1.704 174.588 176.300 -0.013 0.000 1.239 93 D CA -0.233 53.782 54.000 0.026 0.000 0.790 93 D CB 2.002 42.841 40.800 0.065 0.000 1.480 93 D HN 0.376 nan 8.370 nan 0.000 0.442 94 S N 0.280 115.958 115.700 -0.036 0.000 2.549 94 S HA 0.735 5.201 4.470 -0.007 0.000 0.280 94 S C -1.467 173.091 174.600 -0.070 0.000 1.109 94 S CA -0.778 57.371 58.200 -0.085 0.000 0.905 94 S CB 1.953 65.088 63.200 -0.110 0.000 1.081 94 S HN 0.424 nan 8.310 nan 0.000 0.477 95 V N 1.883 121.744 119.914 -0.089 0.000 2.709 95 V HA 0.775 4.891 4.120 -0.007 0.000 0.308 95 V C -1.043 175.040 176.094 -0.019 0.000 1.062 95 V CA 0.001 62.288 62.300 -0.021 0.000 0.901 95 V CB 2.198 34.060 31.823 0.067 0.000 1.003 95 V HN 0.979 nan 8.190 nan 0.000 0.425 96 T N 7.335 121.901 114.554 0.021 0.000 2.841 96 T HA 0.772 5.118 4.350 -0.007 0.000 0.283 96 T C -1.008 173.778 174.700 0.143 0.000 1.000 96 T CA -0.140 61.945 62.100 -0.025 0.000 0.977 96 T CB 1.126 69.944 68.868 -0.084 0.000 0.979 96 T HN 0.698 nan 8.240 nan 0.000 0.446 97 F N -0.531 119.437 119.950 0.029 0.000 2.613 97 F HA 0.710 5.241 4.527 0.007 0.000 0.314 97 F C -0.847 174.984 175.800 0.051 0.000 1.075 97 F CA -1.451 56.578 58.000 0.049 0.000 0.945 97 F CB 0.802 39.851 39.000 0.081 0.000 1.310 97 F HN 0.210 nan 8.300 nan 0.000 0.467 98 D N 1.716 122.244 120.400 0.212 0.000 2.390 98 D HA 0.154 4.790 4.640 -0.007 0.000 0.249 98 D C 1.198 177.584 176.300 0.144 0.000 1.144 98 D CA -0.130 53.930 54.000 0.099 0.000 0.880 98 D CB 2.087 42.942 40.800 0.093 0.000 1.182 98 D HN 0.491 nan 8.370 nan 0.000 0.451 99 V N 2.243 122.171 119.914 0.023 0.000 2.867 99 V HA -0.211 3.905 4.120 -0.007 0.000 0.260 99 V C 2.200 178.333 176.094 0.064 0.000 1.099 99 V CA 1.982 64.300 62.300 0.030 0.000 1.122 99 V CB -0.578 31.228 31.823 -0.028 0.000 0.708 99 V HN 0.631 nan 8.190 nan 0.000 0.490 100 S N -0.838 114.901 115.700 0.065 0.000 2.603 100 S HA -0.096 4.370 4.470 -0.007 0.000 0.229 100 S C 1.704 176.345 174.600 0.069 0.000 0.972 100 S CA 0.717 58.951 58.200 0.058 0.000 0.935 100 S CB -0.255 62.973 63.200 0.048 0.000 0.769 100 S HN 0.540 nan 8.310 nan 0.000 0.536 101 K N 0.428 120.882 120.400 0.091 0.000 2.305 101 K HA 0.316 4.632 4.320 -0.007 0.000 0.199 101 K C 0.343 176.958 176.600 0.026 0.000 1.047 101 K CA 0.263 56.590 56.287 0.068 0.000 0.976 101 K CB -0.036 32.509 32.500 0.076 0.000 0.765 101 K HN 0.437 nan 8.250 nan 0.000 0.474 102 L N 1.660 122.881 121.223 -0.003 0.000 2.379 102 L HA 0.299 4.635 4.340 -0.007 0.000 0.269 102 L C -0.032 176.909 176.870 0.118 0.000 1.084 102 L CA -0.611 54.192 54.840 -0.062 0.000 0.802 102 L CB 1.093 43.042 42.059 -0.184 0.000 1.175 102 L HN -0.017 nan 8.230 nan 0.000 0.448 103 K N 1.469 122.036 120.400 0.279 0.000 2.385 103 K HA 0.437 4.753 4.320 -0.007 0.000 0.248 103 K C -0.883 175.832 176.600 0.192 0.000 0.955 103 K CA -1.005 55.400 56.287 0.196 0.000 0.816 103 K CB 2.244 34.844 32.500 0.166 0.000 1.250 103 K HN 0.376 nan 8.250 nan 0.000 0.434 104 E N 0.312 120.578 120.200 0.110 0.000 2.398 104 E HA 0.101 4.447 4.350 -0.007 0.000 0.263 104 E C 1.050 177.686 176.600 0.060 0.000 1.046 104 E CA 1.142 57.591 56.400 0.083 0.000 0.908 104 E CB 0.894 30.626 29.700 0.053 0.000 0.963 104 E HN 0.877 nan 8.360 nan 0.000 0.431 105 G N 3.117 111.943 108.800 0.043 0.000 2.396 105 G HA2 -0.346 3.610 3.960 -0.007 0.000 0.242 105 G HA3 -0.346 3.610 3.960 -0.007 0.000 0.242 105 G C 0.552 175.431 174.900 -0.035 0.000 1.069 105 G CA 0.784 45.888 45.100 0.007 0.000 0.633 105 G HN 0.510 nan 8.290 nan 0.000 0.517 106 E N 1.490 121.657 120.200 -0.054 0.000 2.404 106 E HA 0.512 4.858 4.350 -0.007 0.000 0.261 106 E C 0.367 176.750 176.600 -0.360 0.000 1.074 106 E CA 0.283 56.543 56.400 -0.233 0.000 0.917 106 E CB 0.216 29.731 29.700 -0.308 0.000 0.965 106 E HN 0.512 nan 8.360 nan 0.000 0.433 107 Q N 2.533 122.060 119.800 -0.456 0.000 2.368 107 Q HA 0.294 4.630 4.340 -0.007 0.000 0.263 107 Q C -1.193 174.531 176.000 -0.459 0.000 1.009 107 Q CA -0.540 55.064 55.803 -0.332 0.000 0.818 107 Q CB 1.056 29.693 28.738 -0.168 0.000 1.239 107 Q HN 0.499 nan 8.270 nan 0.000 0.464 108 Y N 1.243 121.559 120.300 0.027 0.000 2.488 108 Y HA 0.582 5.134 4.550 0.002 0.000 0.325 108 Y C 0.230 176.157 175.900 0.045 0.000 1.204 108 Y CA -0.856 57.265 58.100 0.035 0.000 1.229 108 Y CB 1.193 39.677 38.460 0.040 0.000 1.274 108 Y HN 0.362 nan 8.280 nan 0.000 0.493 109 M N 2.735 122.466 119.600 0.219 0.000 2.433 109 M HA 0.324 4.800 4.480 -0.007 0.000 0.290 109 M C -1.365 175.047 176.300 0.187 0.000 1.173 109 M CA -0.847 54.538 55.300 0.142 0.000 0.905 109 M CB 1.976 34.635 32.600 0.098 0.000 1.692 109 M HN 0.644 nan 8.290 nan 0.000 0.462 110 F N 1.766 121.713 119.950 -0.004 0.000 2.492 110 F HA 0.983 5.507 4.527 -0.005 0.000 0.327 110 F C -1.091 174.626 175.800 -0.140 0.000 1.079 110 F CA -1.110 56.610 58.000 -0.467 0.000 0.967 110 F CB 1.187 39.771 39.000 -0.694 0.000 1.169 110 F HN 0.508 nan 8.300 nan 0.000 0.472 111 F N 0.223 120.138 119.950 -0.058 0.000 2.807 111 F HA 0.543 5.067 4.527 -0.005 0.000 0.316 111 F C -1.592 174.387 175.800 0.298 0.000 1.162 111 F CA -1.943 56.154 58.000 0.163 0.000 0.910 111 F CB 0.314 39.330 39.000 0.027 0.000 1.314 111 F HN 0.855 nan 8.300 nan 0.000 0.454 112 C N 1.508 121.144 119.300 0.561 0.000 2.341 112 C HA 0.689 5.145 4.460 -0.007 0.000 0.338 112 C C 1.243 176.488 174.990 0.425 0.000 1.257 112 C CA 0.629 59.915 59.018 0.448 0.000 1.883 112 C CB 0.649 28.607 27.740 0.363 0.000 2.334 112 C HN 1.045 nan 8.230 nan 0.000 0.524 113 T N 1.911 116.673 114.554 0.347 0.000 3.134 113 T HA 0.211 4.557 4.350 -0.007 0.000 0.260 113 T C 0.052 174.798 174.700 0.077 0.000 1.027 113 T CA -0.238 62.018 62.100 0.259 0.000 0.913 113 T CB -0.406 68.619 68.868 0.263 0.000 1.046 113 T HN 0.600 nan 8.240 nan 0.000 0.553 114 F N 3.677 123.570 119.950 -0.096 0.000 2.538 114 F HA 0.364 4.886 4.527 -0.008 0.000 0.371 114 F C -2.303 173.143 175.800 -0.590 0.000 1.087 114 F CA -2.451 55.245 58.000 -0.507 0.000 1.250 114 F CB 0.497 39.107 39.000 -0.649 0.000 1.110 114 F HN -0.040 nan 8.300 nan 0.000 0.570 115 P HA 0.046 nan 4.420 nan 0.000 0.255 115 P C 0.456 177.677 177.300 -0.133 0.000 1.161 115 P CA 1.886 64.655 63.100 -0.552 0.000 0.768 115 P CB 0.028 31.305 31.700 -0.705 0.000 0.746 116 G N 2.402 111.198 108.800 -0.008 0.000 2.205 116 G HA2 -0.335 3.621 3.960 -0.007 0.000 0.261 116 G HA3 -0.335 3.621 3.960 -0.007 0.000 0.261 116 G C 1.061 176.114 174.900 0.255 0.000 0.980 116 G CA 0.250 45.420 45.100 0.117 0.000 0.632 116 G HN 0.666 nan 8.290 nan 0.000 0.533 117 H N 0.726 119.852 119.070 0.093 0.000 2.436 117 H HA 0.006 4.558 4.556 -0.007 0.000 0.294 117 H C 2.918 178.278 175.328 0.053 0.000 1.048 117 H CA 1.226 57.328 56.048 0.090 0.000 1.353 117 H CB 0.146 30.010 29.762 0.169 0.000 1.414 117 H HN 0.640 nan 8.280 nan 0.000 0.536 118 S N 1.007 116.826 115.700 0.198 0.000 2.465 118 S HA -0.127 4.339 4.470 -0.007 0.000 0.241 118 S C 2.251 176.882 174.600 0.050 0.000 1.000 118 S CA 0.678 58.957 58.200 0.131 0.000 0.964 118 S CB -0.188 63.050 63.200 0.064 0.000 0.763 118 S HN 0.419 nan 8.310 nan 0.000 0.512 119 A N 1.296 124.138 122.820 0.036 0.000 1.969 119 A HA 0.259 4.575 4.320 -0.007 0.000 0.218 119 A C 2.196 179.779 177.584 -0.003 0.000 1.169 119 A CA 1.262 53.301 52.037 0.004 0.000 0.635 119 A CB -0.405 18.599 19.000 0.006 0.000 0.810 119 A HN 0.585 nan 8.150 nan 0.000 0.445 120 L N -1.971 119.249 121.223 -0.005 0.000 2.526 120 L HA 0.246 4.582 4.340 -0.007 0.000 0.210 120 L C 0.640 177.503 176.870 -0.012 0.000 1.048 120 L CA 0.002 54.827 54.840 -0.026 0.000 0.852 120 L CB -0.116 41.903 42.059 -0.066 0.000 1.128 120 L HN 0.238 nan 8.230 nan 0.000 0.482 121 M N 2.801 122.381 119.600 -0.034 0.000 2.923 121 M HA 0.250 4.725 4.480 -0.007 0.000 0.311 121 M C -0.560 175.923 176.300 0.304 0.000 1.376 121 M CA 0.345 55.636 55.300 -0.016 0.000 1.468 121 M CB -0.418 31.872 32.600 -0.516 0.000 1.151 121 M HN 0.115 nan 8.290 nan 0.000 0.517 122 K N 0.580 121.119 120.400 0.232 0.000 2.575 122 K HA 0.934 5.250 4.320 -0.007 0.000 0.279 122 K C -1.033 175.339 176.600 -0.380 0.000 0.969 122 K CA -0.985 55.293 56.287 -0.015 0.000 0.868 122 K CB 2.239 34.735 32.500 -0.007 0.000 1.457 122 K HN 0.460 nan 8.250 nan 0.000 0.426 123 G N 0.219 108.465 108.800 -0.924 0.000 2.506 123 G HA2 0.439 4.395 3.960 -0.007 0.000 0.292 123 G HA3 0.439 4.395 3.960 -0.007 0.000 0.292 123 G C -1.317 173.186 174.900 -0.662 0.000 1.425 123 G CA -0.418 44.151 45.100 -0.885 0.000 0.788 123 G HN 0.834 nan 8.290 nan 0.000 0.490 124 T N -1.247 113.226 114.554 -0.135 0.000 2.928 124 T HA 0.691 5.037 4.350 -0.007 0.000 0.284 124 T C -0.419 174.479 174.700 0.330 0.000 1.008 124 T CA -0.762 61.392 62.100 0.090 0.000 1.057 124 T CB 1.722 70.636 68.868 0.078 0.000 1.018 124 T HN 1.032 nan 8.240 nan 0.000 0.493 125 L N 3.645 125.064 121.223 0.327 0.000 2.376 125 L HA 0.663 4.999 4.340 -0.007 0.000 0.275 125 L C -0.525 176.502 176.870 0.262 0.000 0.987 125 L CA -0.194 54.838 54.840 0.320 0.000 0.828 125 L CB 1.286 43.557 42.059 0.354 0.000 1.249 125 L HN 1.211 nan 8.230 nan 0.000 0.409 126 T N 2.544 117.198 114.554 0.167 0.000 2.893 126 T HA 0.528 4.874 4.350 -0.007 0.000 0.293 126 T C -0.707 174.038 174.700 0.075 0.000 1.027 126 T CA -0.716 61.477 62.100 0.154 0.000 0.988 126 T CB 1.916 70.849 68.868 0.108 0.000 1.043 126 T HN 0.497 nan 8.240 nan 0.000 0.461 127 L N 2.878 124.158 121.223 0.094 0.000 2.261 127 L HA 0.654 4.990 4.340 -0.007 0.000 0.289 127 L C -0.214 176.673 176.870 0.029 0.000 1.059 127 L CA 0.380 55.239 54.840 0.032 0.000 0.816 127 L CB -0.135 41.962 42.059 0.062 0.000 1.191 127 L HN 0.813 nan 8.230 nan 0.000 0.431 128 K N 0.000 120.401 120.400 0.002 0.000 2.780 128 K HA 0.000 4.316 4.320 -0.007 0.000 0.191 128 K CA 0.000 56.293 56.287 0.010 0.000 0.838 128 K CB 0.000 32.509 32.500 0.015 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543