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 2tsb_1_A DATA FIRST_RESID 1 DATA SEQUENCE AEcSVDIQGN DQMQFNTNAI TVDKScKQFT VNLSHPGNLP KNVMGHNWVL DATA SEQUENCE STAADMQGVV TDGMASGLDK DYLKPDDSRV IAHTKLIGSG EKDSVTFDVS DATA SEQUENCE KLKEGEQYMF FCTFPGHSAL AKGTLTLK 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 0.000 177.601 177.584 0.029 0.000 1.274 1 A CA 0.000 52.052 52.037 0.024 0.000 0.836 1 A CB 0.000 19.007 19.000 0.012 0.000 0.831 2 E N -1.558 118.666 120.200 0.041 0.000 3.296 2 E HA -0.301 4.051 4.350 0.003 0.000 0.422 2 E C 0.558 177.217 176.600 0.098 0.000 1.557 2 E CA 2.853 59.279 56.400 0.042 0.000 1.302 2 E CB -1.658 28.044 29.700 0.004 0.000 1.497 2 E HN 1.411 nan 8.360 nan 0.000 0.467 3 c N 1.496 120.114 118.600 0.029 0.000 2.742 3 c HA 0.686 5.258 4.570 0.003 0.000 0.283 3 c C -0.107 173.768 174.090 -0.358 0.000 1.451 3 c CA 0.174 56.525 56.329 0.036 0.000 1.785 3 c CB -1.689 40.825 42.510 0.008 0.000 2.664 3 c HN 0.507 nan 8.230 nan 0.000 0.544 4 S N -0.922 114.530 115.700 -0.414 0.000 2.607 4 S HA 0.838 5.310 4.470 0.003 0.000 0.273 4 S C -1.400 172.903 174.600 -0.494 0.000 1.148 4 S CA -0.604 57.182 58.200 -0.689 0.000 0.833 4 S CB 1.954 64.919 63.200 -0.393 0.000 1.130 4 S HN 0.013 nan 8.310 nan 0.000 0.470 5 V N 0.926 120.511 119.914 -0.548 0.000 2.932 5 V HA 0.578 4.699 4.120 0.003 0.000 0.307 5 V C -2.023 173.872 176.094 -0.332 0.000 1.147 5 V CA -0.577 61.538 62.300 -0.308 0.000 0.951 5 V CB 2.326 34.047 31.823 -0.170 0.000 1.031 5 V HN 1.055 nan 8.190 nan 0.000 0.426 6 D N 5.044 125.307 120.400 -0.229 0.000 2.408 6 D HA 0.590 5.232 4.640 0.003 0.000 0.243 6 D C -0.500 175.695 176.300 -0.174 0.000 1.075 6 D CA 0.131 54.014 54.000 -0.195 0.000 0.832 6 D CB 2.264 42.990 40.800 -0.124 0.000 1.162 6 D HN 0.627 nan 8.370 nan 0.000 0.515 7 I N -0.046 120.405 120.570 -0.198 0.000 2.934 7 I HA 0.462 4.633 4.170 0.003 0.000 0.306 7 I C -1.582 174.516 176.117 -0.032 0.000 1.110 7 I CA -0.666 60.547 61.300 -0.145 0.000 1.019 7 I CB 2.082 39.895 38.000 -0.312 0.000 1.227 7 I HN 0.148 nan 8.210 nan 0.000 0.434 8 Q N 3.653 123.495 119.800 0.070 0.000 2.372 8 Q HA 0.616 4.958 4.340 0.003 0.000 0.273 8 Q C -0.839 175.280 176.000 0.199 0.000 1.078 8 Q CA -0.875 55.005 55.803 0.128 0.000 0.806 8 Q CB 2.409 31.205 28.738 0.098 0.000 1.332 8 Q HN 0.863 nan 8.270 nan 0.000 0.435 9 G N 1.428 110.304 108.800 0.127 0.000 2.461 9 G HA2 0.525 4.486 3.960 0.003 0.000 0.323 9 G HA3 0.525 4.486 3.960 0.003 0.000 0.323 9 G C -0.790 173.981 174.900 -0.214 0.000 1.229 9 G CA -0.405 44.555 45.100 -0.233 0.000 0.941 9 G HN 0.642 nan 8.290 nan 0.000 0.477 10 N N -0.216 118.365 118.700 -0.198 0.000 2.906 10 N HA 0.310 5.052 4.740 0.003 0.000 0.327 10 N C 0.000 175.568 175.510 0.096 0.000 1.344 10 N CA -0.903 52.168 53.050 0.034 0.000 0.823 10 N CB 0.936 39.443 38.487 0.032 0.000 1.351 10 N HN 0.133 nan 8.380 nan 0.000 0.604 11 D N -1.293 119.195 120.400 0.146 0.000 2.363 11 D HA 0.014 4.656 4.640 0.003 0.000 0.226 11 D C 0.080 176.379 176.300 -0.002 0.000 1.020 11 D CA 0.794 54.862 54.000 0.113 0.000 0.892 11 D CB -0.005 40.861 40.800 0.111 0.000 0.900 11 D HN 0.479 nan 8.370 nan 0.000 0.531 12 Q N -0.855 118.917 119.800 -0.045 0.000 2.179 12 Q HA 0.339 4.681 4.340 0.003 0.000 0.213 12 Q C 0.476 176.372 176.000 -0.175 0.000 0.833 12 Q CA -0.120 55.630 55.803 -0.087 0.000 0.990 12 Q CB 0.255 28.959 28.738 -0.056 0.000 1.132 12 Q HN 0.072 nan 8.270 nan 0.000 0.493 13 M N -0.677 118.774 119.600 -0.248 0.000 2.818 13 M HA -0.286 4.196 4.480 0.003 0.000 0.204 13 M C -0.922 175.136 176.300 -0.404 0.000 0.552 13 M CA 0.833 55.888 55.300 -0.407 0.000 0.687 13 M CB -1.846 30.455 32.600 -0.499 0.000 2.512 13 M HN 0.241 nan 8.290 nan 0.000 0.563 14 Q N -0.457 119.143 119.800 -0.334 0.000 2.345 14 Q HA 0.749 5.090 4.340 0.003 0.000 0.268 14 Q C -0.684 175.177 176.000 -0.232 0.000 1.054 14 Q CA -0.779 54.878 55.803 -0.242 0.000 0.835 14 Q CB 1.799 30.482 28.738 -0.092 0.000 1.339 14 Q HN 0.118 nan 8.270 nan 0.000 0.447 15 F N 1.836 121.776 119.950 -0.017 0.000 2.378 15 F HA 0.131 4.659 4.527 0.002 0.000 0.325 15 F C 1.571 177.411 175.800 0.067 0.000 1.097 15 F CA -0.982 57.049 58.000 0.051 0.000 1.079 15 F CB 0.708 39.861 39.000 0.255 0.000 1.240 15 F HN 0.615 nan 8.300 nan 0.000 0.519 16 N N -0.378 118.500 118.700 0.297 0.000 2.571 16 N HA -0.076 4.666 4.740 0.003 0.000 0.189 16 N C 0.177 175.791 175.510 0.174 0.000 1.154 16 N CA 0.557 53.709 53.050 0.170 0.000 0.907 16 N CB 0.124 38.675 38.487 0.106 0.000 0.977 16 N HN 0.560 nan 8.380 nan 0.000 0.449 17 T N -0.461 114.252 114.554 0.264 0.000 2.792 17 T HA 0.345 4.697 4.350 0.003 0.000 0.303 17 T C -1.368 173.589 174.700 0.430 0.000 1.310 17 T CA -0.864 61.396 62.100 0.267 0.000 1.007 17 T CB 0.922 69.904 68.868 0.191 0.000 1.335 17 T HN 0.277 nan 8.240 nan 0.000 0.504 18 N N 0.983 119.896 118.700 0.355 0.000 2.307 18 N HA 0.449 5.191 4.740 0.003 0.000 0.248 18 N C -0.689 174.995 175.510 0.290 0.000 1.322 18 N CA -0.489 52.750 53.050 0.316 0.000 0.861 18 N CB 1.666 40.240 38.487 0.145 0.000 1.303 18 N HN 0.662 nan 8.380 nan 0.000 0.498 19 A N 1.200 124.256 122.820 0.393 0.000 2.480 19 A HA 0.650 4.972 4.320 0.003 0.000 0.289 19 A C -1.218 176.547 177.584 0.300 0.000 1.044 19 A CA -0.504 51.725 52.037 0.320 0.000 0.761 19 A CB 1.191 20.299 19.000 0.181 0.000 1.289 19 A HN 0.170 nan 8.150 nan 0.000 0.401 20 I N 1.620 122.378 120.570 0.313 0.000 2.498 20 I HA 0.476 4.648 4.170 0.003 0.000 0.290 20 I C -0.437 175.751 176.117 0.118 0.000 1.032 20 I CA -0.494 60.910 61.300 0.173 0.000 1.073 20 I CB 2.680 40.754 38.000 0.124 0.000 1.251 20 I HN 0.544 nan 8.210 nan 0.000 0.426 21 T N 5.266 119.850 114.554 0.050 0.000 2.809 21 T HA 0.370 4.722 4.350 0.003 0.000 0.296 21 T C -0.281 174.352 174.700 -0.113 0.000 1.015 21 T CA -0.393 61.708 62.100 0.002 0.000 0.954 21 T CB 1.368 70.254 68.868 0.031 0.000 0.950 21 T HN 0.186 nan 8.240 nan 0.000 0.450 22 V N 3.723 123.505 119.914 -0.220 0.000 2.348 22 V HA 0.230 4.352 4.120 0.003 0.000 0.270 22 V C 0.442 176.426 176.094 -0.184 0.000 1.037 22 V CA -0.932 61.117 62.300 -0.417 0.000 0.872 22 V CB 1.012 32.445 31.823 -0.650 0.000 1.002 22 V HN 0.809 nan 8.190 nan 0.000 0.464 23 D N 4.034 124.368 120.400 -0.111 0.000 2.458 23 D HA 0.042 4.683 4.640 0.003 0.000 0.243 23 D C 1.487 177.760 176.300 -0.045 0.000 1.146 23 D CA -0.022 53.952 54.000 -0.043 0.000 0.877 23 D CB 0.958 41.756 40.800 -0.003 0.000 1.176 23 D HN 0.696 nan 8.370 nan 0.000 0.461 24 K N 0.960 121.345 120.400 -0.025 0.000 2.520 24 K HA -0.135 4.187 4.320 0.003 0.000 0.197 24 K C 0.956 177.549 176.600 -0.012 0.000 1.043 24 K CA 1.205 57.482 56.287 -0.016 0.000 0.944 24 K CB -0.121 32.379 32.500 -0.001 0.000 0.770 24 K HN 0.285 nan 8.250 nan 0.000 0.480 25 S N -0.358 115.337 115.700 -0.009 0.000 2.556 25 S HA 0.148 4.620 4.470 0.003 0.000 0.216 25 S C 0.584 175.180 174.600 -0.007 0.000 0.970 25 S CA -0.726 57.471 58.200 -0.006 0.000 0.912 25 S CB -0.315 62.884 63.200 -0.002 0.000 0.790 25 S HN 0.284 nan 8.310 nan 0.000 0.504 26 c N 2.820 121.416 118.600 -0.006 0.000 2.585 26 c HA 0.350 4.922 4.570 0.003 0.000 0.406 26 c C 1.805 175.882 174.090 -0.022 0.000 1.312 26 c CA -0.366 55.963 56.329 0.000 0.000 1.924 26 c CB 0.296 42.830 42.510 0.041 0.000 2.578 26 c HN 0.578 nan 8.230 nan 0.000 0.580 27 K N 0.664 121.046 120.400 -0.029 0.000 2.137 27 K HA 0.010 4.332 4.320 0.003 0.000 0.202 27 K C 0.833 177.397 176.600 -0.060 0.000 1.052 27 K CA 1.059 57.324 56.287 -0.036 0.000 0.961 27 K CB 0.157 32.638 32.500 -0.032 0.000 0.741 27 K HN 0.658 nan 8.250 nan 0.000 0.452 28 Q N -1.235 118.517 119.800 -0.081 0.000 2.544 28 Q HA 0.347 4.689 4.340 0.003 0.000 0.291 28 Q C -1.576 174.338 176.000 -0.144 0.000 1.068 28 Q CA -0.705 55.010 55.803 -0.146 0.000 0.785 28 Q CB 1.927 30.584 28.738 -0.136 0.000 1.481 28 Q HN -0.022 nan 8.270 nan 0.000 0.430 29 F N 0.101 119.716 119.950 -0.557 0.000 2.573 29 F HA 0.409 4.938 4.527 0.003 0.000 0.316 29 F C -0.983 174.486 175.800 -0.553 0.000 1.148 29 F CA -0.234 57.423 58.000 -0.572 0.000 0.940 29 F CB 1.892 40.469 39.000 -0.706 0.000 1.214 29 F HN 0.274 nan 8.300 nan 0.000 0.448 30 T N 5.491 119.564 114.554 -0.802 0.000 2.771 30 T HA 0.564 4.916 4.350 0.003 0.000 0.281 30 T C -0.894 173.366 174.700 -0.734 0.000 0.982 30 T CA -0.556 61.197 62.100 -0.579 0.000 0.978 30 T CB 1.435 70.043 68.868 -0.433 0.000 0.930 30 T HN 0.327 nan 8.240 nan 0.000 0.447 31 V N 4.925 124.544 119.914 -0.491 0.000 2.334 31 V HA 0.341 4.463 4.120 0.003 0.000 0.281 31 V C -0.235 175.584 176.094 -0.460 0.000 1.016 31 V CA -0.990 60.941 62.300 -0.615 0.000 0.832 31 V CB 1.182 32.414 31.823 -0.984 0.000 0.999 31 V HN 0.776 nan 8.190 nan 0.000 0.439 32 N N 4.778 123.241 118.700 -0.395 0.000 2.439 32 N HA 0.401 5.143 4.740 0.003 0.000 0.249 32 N C -0.785 174.586 175.510 -0.232 0.000 1.003 32 N CA -0.308 52.587 53.050 -0.257 0.000 0.942 32 N CB 2.130 40.493 38.487 -0.207 0.000 1.115 32 N HN 0.529 nan 8.380 nan 0.000 0.505 33 L N 2.275 123.401 121.223 -0.163 0.000 2.307 33 L HA 0.516 4.858 4.340 0.003 0.000 0.284 33 L C 0.056 176.945 176.870 0.032 0.000 1.023 33 L CA -0.239 54.557 54.840 -0.073 0.000 0.810 33 L CB 1.252 43.300 42.059 -0.018 0.000 1.231 33 L HN 0.488 nan 8.230 nan 0.000 0.423 34 S N 2.574 118.320 115.700 0.076 0.000 2.599 34 S HA 0.496 4.967 4.470 0.003 0.000 0.294 34 S C -0.900 173.844 174.600 0.240 0.000 1.094 34 S CA -0.608 57.667 58.200 0.125 0.000 0.931 34 S CB 1.204 64.447 63.200 0.071 0.000 1.093 34 S HN 0.869 nan 8.310 nan 0.000 0.488 35 H N 2.095 121.231 119.070 0.111 0.000 2.541 35 H HA 0.342 4.899 4.556 0.002 0.000 0.246 35 H C -1.919 173.464 175.328 0.091 0.000 1.341 35 H CA -2.542 53.594 56.048 0.146 0.000 1.469 35 H CB 1.038 30.898 29.762 0.163 0.000 1.472 35 H HN 0.477 nan 8.280 nan 0.000 0.503 36 P HA -0.249 nan 4.420 nan 0.000 0.216 36 P C 1.354 178.715 177.300 0.102 0.000 1.167 36 P CA 1.593 64.792 63.100 0.164 0.000 0.933 36 P CB -0.118 31.669 31.700 0.146 0.000 0.793 37 G N -0.292 108.612 108.800 0.174 0.000 2.050 37 G HA2 -0.217 3.745 3.960 0.003 0.000 0.870 37 G HA3 -0.217 3.745 3.960 0.003 0.000 0.870 37 G C 0.509 175.383 174.900 -0.044 0.000 1.259 37 G CA 0.867 46.007 45.100 0.067 0.000 1.276 37 G HN 0.398 nan 8.290 nan 0.000 0.686 38 N N -1.667 117.005 118.700 -0.045 0.000 2.184 38 N HA 0.288 5.029 4.740 0.003 0.000 0.234 38 N C -0.405 175.060 175.510 -0.076 0.000 1.282 38 N CA -0.267 52.745 53.050 -0.062 0.000 0.877 38 N CB 0.739 39.211 38.487 -0.025 0.000 1.184 38 N HN 0.162 nan 8.380 nan 0.000 0.510 39 L N 1.938 123.100 121.223 -0.102 0.000 2.322 39 L HA 0.549 4.891 4.340 0.003 0.000 0.279 39 L C -2.129 174.669 176.870 -0.122 0.000 1.036 39 L CA -2.075 52.720 54.840 -0.074 0.000 0.807 39 L CB 1.353 43.405 42.059 -0.012 0.000 1.226 39 L HN -0.115 nan 8.230 nan 0.000 0.433 40 P HA 0.040 nan 4.420 nan 0.000 0.275 40 P C -0.172 177.118 177.300 -0.016 0.000 1.228 40 P CA -0.512 62.565 63.100 -0.039 0.000 0.786 40 P CB 1.076 32.774 31.700 -0.004 0.000 0.927 41 K N 3.851 124.253 120.400 0.004 0.000 2.127 41 K HA -0.227 4.094 4.320 0.003 0.000 0.208 41 K C 1.488 178.172 176.600 0.140 0.000 1.047 41 K CA 2.139 58.456 56.287 0.050 0.000 0.927 41 K CB -0.453 32.091 32.500 0.072 0.000 0.716 41 K HN 0.443 nan 8.250 nan 0.000 0.450 42 N N 0.208 119.003 118.700 0.158 0.000 2.459 42 N HA -0.104 4.638 4.740 0.003 0.000 0.181 42 N C 1.430 177.150 175.510 0.351 0.000 1.046 42 N CA 1.103 54.310 53.050 0.263 0.000 0.904 42 N CB 0.209 38.788 38.487 0.154 0.000 0.964 42 N HN 0.168 nan 8.380 nan 0.000 0.444 43 V N -0.260 119.767 119.914 0.189 0.000 3.212 43 V HA 0.216 4.338 4.120 0.003 0.000 0.244 43 V C 0.843 176.884 176.094 -0.090 0.000 1.151 43 V CA 0.643 63.040 62.300 0.161 0.000 1.119 43 V CB 0.049 31.923 31.823 0.085 0.000 0.838 43 V HN 0.257 nan 8.190 nan 0.000 0.470 44 M N 0.499 119.936 119.600 -0.271 0.000 4.045 44 M HA 0.504 4.986 4.480 0.003 0.000 0.498 44 M C 0.101 176.107 176.300 -0.490 0.000 1.896 44 M CA -0.179 54.889 55.300 -0.387 0.000 0.626 44 M CB 0.461 33.000 32.600 -0.102 0.000 1.458 44 M HN 0.118 nan 8.290 nan 0.000 0.556 45 G N 0.495 108.947 108.800 -0.579 0.000 2.467 45 G HA2 0.480 4.442 3.960 0.003 0.000 0.257 45 G HA3 0.480 4.442 3.960 0.003 0.000 0.257 45 G C -0.796 173.888 174.900 -0.360 0.000 1.227 45 G CA -0.216 44.722 45.100 -0.269 0.000 0.835 45 G HN 0.588 nan 8.290 nan 0.000 0.556 46 H N 0.504 119.642 119.070 0.113 0.000 2.616 46 H HA 0.433 4.990 4.556 0.003 0.000 0.353 46 H C -0.148 175.340 175.328 0.266 0.000 1.170 46 H CA -0.815 55.332 56.048 0.166 0.000 1.212 46 H CB 2.129 31.954 29.762 0.104 0.000 1.653 46 H HN 0.653 nan 8.280 nan 0.000 0.537 47 N N 0.045 119.022 118.700 0.461 0.000 2.312 47 N HA 0.144 4.886 4.740 0.003 0.000 0.296 47 N C -1.502 174.321 175.510 0.521 0.000 1.193 47 N CA -0.951 52.349 53.050 0.417 0.000 0.773 47 N CB 1.675 40.355 38.487 0.322 0.000 1.435 47 N HN 0.678 nan 8.380 nan 0.000 0.484 48 W N 1.570 122.986 121.300 0.193 0.000 2.376 48 W HA 0.652 5.314 4.660 0.003 0.000 0.312 48 W C -1.559 174.955 176.519 -0.009 0.000 1.060 48 W CA -0.552 56.846 57.345 0.089 0.000 1.221 48 W CB 0.961 30.378 29.460 -0.071 0.000 1.281 48 W HN 0.313 nan 8.180 nan 0.000 0.456 49 V N 7.702 127.398 119.914 -0.363 0.000 2.555 49 V HA 0.483 4.605 4.120 0.003 0.000 0.302 49 V C -0.840 174.518 176.094 -1.228 0.000 1.038 49 V CA -1.084 60.837 62.300 -0.631 0.000 0.887 49 V CB 1.380 32.809 31.823 -0.656 0.000 0.991 49 V HN 0.418 nan 8.190 nan 0.000 0.434 50 L N 4.453 125.144 121.223 -0.886 0.000 2.362 50 L HA 0.928 5.270 4.340 0.003 0.000 0.275 50 L C -0.147 176.529 176.870 -0.322 0.000 0.998 50 L CA 0.387 54.778 54.840 -0.749 0.000 0.820 50 L CB 1.778 43.366 42.059 -0.785 0.000 1.270 50 L HN 0.951 nan 8.230 nan 0.000 0.415 51 S N 1.461 117.127 115.700 -0.057 0.000 2.615 51 S HA 0.680 5.152 4.470 0.003 0.000 0.269 51 S C -0.457 174.315 174.600 0.287 0.000 1.161 51 S CA -0.130 58.153 58.200 0.140 0.000 0.817 51 S CB 0.944 64.290 63.200 0.243 0.000 1.131 51 S HN 0.972 nan 8.310 nan 0.000 0.467 52 T N -0.394 114.323 114.554 0.270 0.000 2.856 52 T HA 0.541 4.893 4.350 0.003 0.000 0.306 52 T C 1.619 176.364 174.700 0.075 0.000 1.062 52 T CA -0.137 62.072 62.100 0.181 0.000 1.083 52 T CB 0.411 69.328 68.868 0.082 0.000 0.984 52 T HN 1.532 nan 8.240 nan 0.000 0.542 53 A N 1.262 124.071 122.820 -0.018 0.000 2.178 53 A HA 0.237 4.559 4.320 0.003 0.000 0.218 53 A C 2.482 180.037 177.584 -0.048 0.000 1.157 53 A CA 1.371 53.386 52.037 -0.036 0.000 0.689 53 A CB -1.278 17.682 19.000 -0.066 0.000 0.787 53 A HN 1.169 nan 8.150 nan 0.000 0.465 54 A N -0.203 122.597 122.820 -0.035 0.000 1.898 54 A HA -0.065 4.256 4.320 0.003 0.000 0.214 54 A C 1.696 179.265 177.584 -0.026 0.000 1.183 54 A CA 1.529 53.547 52.037 -0.033 0.000 0.622 54 A CB -0.262 18.724 19.000 -0.024 0.000 0.824 54 A HN 0.393 nan 8.150 nan 0.000 0.444 55 D N -0.816 119.585 120.400 0.003 0.000 2.323 55 D HA -0.039 4.602 4.640 0.003 0.000 0.209 55 D C 1.801 178.097 176.300 -0.007 0.000 0.973 55 D CA 0.934 54.943 54.000 0.015 0.000 0.874 55 D CB -0.190 40.645 40.800 0.058 0.000 0.930 55 D HN 0.557 nan 8.370 nan 0.000 0.521 56 M N 0.549 120.116 119.600 -0.056 0.000 2.103 56 M HA -0.283 4.199 4.480 0.003 0.000 0.255 56 M C 1.670 177.772 176.300 -0.329 0.000 1.074 56 M CA 1.615 56.744 55.300 -0.285 0.000 1.090 56 M CB 0.081 32.401 32.600 -0.467 0.000 1.325 56 M HN -0.204 nan 8.290 nan 0.000 0.403 57 Q N -0.270 119.402 119.800 -0.213 0.000 2.297 57 Q HA 0.026 4.368 4.340 0.003 0.000 0.204 57 Q C 2.079 178.017 176.000 -0.103 0.000 0.962 57 Q CA 1.532 57.232 55.803 -0.172 0.000 0.879 57 Q CB -0.375 28.283 28.738 -0.132 0.000 0.947 57 Q HN 0.797 nan 8.270 nan 0.000 0.462 58 G N -0.356 108.405 108.800 -0.066 0.000 2.426 58 G HA2 -0.075 3.887 3.960 0.003 0.000 0.214 58 G HA3 -0.075 3.887 3.960 0.003 0.000 0.214 58 G C 1.546 176.442 174.900 -0.006 0.000 1.156 58 G CA 0.350 45.433 45.100 -0.030 0.000 0.802 58 G HN 0.227 nan 8.290 nan 0.000 0.534 59 V N 0.791 120.716 119.914 0.018 0.000 2.407 59 V HA -0.140 3.982 4.120 0.003 0.000 0.248 59 V C 2.965 179.108 176.094 0.081 0.000 1.055 59 V CA 1.265 63.615 62.300 0.082 0.000 1.049 59 V CB -0.150 31.797 31.823 0.208 0.000 0.662 59 V HN 0.224 nan 8.190 nan 0.000 0.455 60 V N -0.074 119.841 119.914 0.003 0.000 2.515 60 V HA -0.210 3.912 4.120 0.003 0.000 0.250 60 V C 2.479 178.559 176.094 -0.023 0.000 1.058 60 V CA 2.464 64.754 62.300 -0.016 0.000 1.064 60 V CB -0.736 31.001 31.823 -0.144 0.000 0.675 60 V HN 0.625 nan 8.190 nan 0.000 0.461 61 T N -0.800 113.734 114.554 -0.034 0.000 2.942 61 T HA -0.104 4.248 4.350 0.003 0.000 0.265 61 T C 1.542 176.234 174.700 -0.012 0.000 1.062 61 T CA 1.234 63.314 62.100 -0.032 0.000 1.139 61 T CB -0.221 68.625 68.868 -0.038 0.000 0.883 61 T HN 0.412 nan 8.240 nan 0.000 0.468 62 D N 0.927 121.329 120.400 0.003 0.000 2.234 62 D HA 0.080 4.721 4.640 0.003 0.000 0.205 62 D C 2.323 178.642 176.300 0.031 0.000 0.962 62 D CA 0.718 54.726 54.000 0.013 0.000 0.855 62 D CB -0.628 40.181 40.800 0.015 0.000 0.951 62 D HN 0.432 nan 8.370 nan 0.000 0.500 63 G N 1.702 110.530 108.800 0.047 0.000 2.433 63 G HA2 -0.270 3.692 3.960 0.003 0.000 0.216 63 G HA3 -0.270 3.692 3.960 0.003 0.000 0.216 63 G C 1.598 176.579 174.900 0.136 0.000 1.186 63 G CA 1.264 46.417 45.100 0.088 0.000 0.779 63 G HN 0.386 nan 8.290 nan 0.000 0.543 64 M N 0.031 119.661 119.600 0.050 0.000 2.630 64 M HA 0.490 4.971 4.480 0.003 0.000 0.254 64 M C 2.269 178.614 176.300 0.075 0.000 1.092 64 M CA 1.336 56.649 55.300 0.022 0.000 1.087 64 M CB 0.104 32.593 32.600 -0.185 0.000 1.453 64 M HN 0.124 nan 8.290 nan 0.000 0.509 65 A N 0.225 123.075 122.820 0.051 0.000 2.021 65 A HA 0.092 4.413 4.320 0.003 0.000 0.216 65 A C 2.202 179.808 177.584 0.037 0.000 1.163 65 A CA 1.166 53.221 52.037 0.030 0.000 0.676 65 A CB -0.439 18.568 19.000 0.012 0.000 0.818 65 A HN 0.535 nan 8.150 nan 0.000 0.453 66 S N -0.819 114.913 115.700 0.054 0.000 2.489 66 S HA 0.371 4.843 4.470 0.003 0.000 0.228 66 S C 1.166 175.736 174.600 -0.051 0.000 0.995 66 S CA 0.697 58.903 58.200 0.009 0.000 0.934 66 S CB -0.443 62.759 63.200 0.004 0.000 0.771 66 S HN 1.612 nan 8.310 nan 0.000 0.522 67 G N 0.859 109.638 108.800 -0.035 0.000 2.814 67 G HA2 -0.220 3.742 3.960 0.003 0.000 0.677 67 G HA3 -0.220 3.742 3.960 0.003 0.000 0.677 67 G C 0.274 174.729 174.900 -0.741 0.000 1.429 67 G CA -0.194 44.761 45.100 -0.242 0.000 0.868 67 G HN 0.304 nan 8.290 nan 0.000 0.553 68 L N 0.329 121.060 121.223 -0.821 0.000 2.187 68 L HA -0.078 4.263 4.340 0.003 0.000 0.213 68 L C 2.801 179.449 176.870 -0.369 0.000 1.100 68 L CA 2.602 56.994 54.840 -0.746 0.000 0.765 68 L CB -0.223 41.646 42.059 -0.316 0.000 0.904 68 L HN 0.851 nan 8.230 nan 0.000 0.437 69 D N -1.224 119.028 120.400 -0.245 0.000 2.317 69 D HA -0.174 4.468 4.640 0.003 0.000 0.211 69 D C 1.172 177.398 176.300 -0.123 0.000 0.966 69 D CA 0.648 54.566 54.000 -0.137 0.000 0.876 69 D CB 0.001 40.748 40.800 -0.088 0.000 0.927 69 D HN 0.260 nan 8.370 nan 0.000 0.519 70 K N 0.553 120.849 120.400 -0.173 0.000 2.399 70 K HA 0.049 4.371 4.320 0.003 0.000 0.204 70 K C -0.157 176.370 176.600 -0.122 0.000 1.023 70 K CA -0.172 56.042 56.287 -0.121 0.000 1.127 70 K CB 0.572 33.011 32.500 -0.102 0.000 0.856 70 K HN 0.017 nan 8.250 nan 0.000 0.514 71 D N 0.236 120.540 120.400 -0.160 0.000 3.041 71 D HA -0.217 4.425 4.640 0.003 0.000 0.220 71 D C -0.720 175.599 176.300 0.031 0.000 1.157 71 D CA 0.589 54.554 54.000 -0.058 0.000 0.876 71 D CB -1.344 39.466 40.800 0.016 0.000 1.107 71 D HN 0.267 nan 8.370 nan 0.000 0.422 72 Y N -2.169 118.124 120.300 -0.012 0.000 3.589 72 Y HA -0.250 4.301 4.550 0.003 0.000 0.218 72 Y C 0.387 176.272 175.900 -0.025 0.000 1.234 72 Y CA 0.664 58.745 58.100 -0.031 0.000 1.576 72 Y CB -1.625 36.814 38.460 -0.034 0.000 1.487 72 Y HN 0.356 nan 8.280 nan 0.000 0.616 73 L N 0.214 121.463 121.223 0.043 0.000 2.409 73 L HA 0.343 4.685 4.340 0.003 0.000 0.272 73 L C 0.256 177.103 176.870 -0.038 0.000 0.980 73 L CA -1.019 53.808 54.840 -0.022 0.000 0.826 73 L CB 1.985 43.940 42.059 -0.174 0.000 1.268 73 L HN 0.038 nan 8.230 nan 0.000 0.407 74 K N 4.763 125.155 120.400 -0.013 0.000 2.436 74 K HA 0.213 4.534 4.320 0.003 0.000 0.275 74 K C -2.260 174.322 176.600 -0.029 0.000 0.999 74 K CA -1.042 55.238 56.287 -0.012 0.000 0.980 74 K CB 0.718 33.220 32.500 0.004 0.000 0.919 74 K HN 0.205 nan 8.250 nan 0.000 0.484 75 P HA 0.083 nan 4.420 nan 0.000 0.278 75 P C -1.118 176.184 177.300 0.004 0.000 1.238 75 P CA 0.062 63.154 63.100 -0.014 0.000 0.794 75 P CB 0.542 32.239 31.700 -0.006 0.000 0.955 76 D N -1.259 119.153 120.400 0.020 0.000 2.870 76 D HA -0.150 4.492 4.640 0.003 0.000 0.228 76 D C -0.065 176.253 176.300 0.030 0.000 1.147 76 D CA 1.116 55.137 54.000 0.034 0.000 0.757 76 D CB -1.378 39.438 40.800 0.028 0.000 1.091 76 D HN 0.455 nan 8.370 nan 0.000 0.429 77 D N 0.277 120.691 120.400 0.023 0.000 2.434 77 D HA 0.070 4.712 4.640 0.003 0.000 0.252 77 D C 1.332 177.656 176.300 0.040 0.000 1.185 77 D CA 0.560 54.575 54.000 0.026 0.000 0.886 77 D CB 0.782 41.594 40.800 0.020 0.000 1.148 77 D HN 0.168 nan 8.370 nan 0.000 0.483 78 S N 3.633 119.355 115.700 0.037 0.000 2.481 78 S HA -0.071 4.401 4.470 0.003 0.000 0.231 78 S C 1.424 176.051 174.600 0.045 0.000 0.996 78 S CA 0.363 58.587 58.200 0.040 0.000 0.942 78 S CB 0.098 63.319 63.200 0.034 0.000 0.768 78 S HN 0.492 nan 8.310 nan 0.000 0.520 79 R N 0.659 121.188 120.500 0.048 0.000 2.317 79 R HA 0.288 4.630 4.340 0.003 0.000 0.208 79 R C -0.641 175.697 176.300 0.064 0.000 0.914 79 R CA 0.010 56.145 56.100 0.058 0.000 1.060 79 R CB 0.317 30.652 30.300 0.059 0.000 1.015 79 R HN 0.259 nan 8.270 nan 0.000 0.498 80 V N 1.754 121.698 119.914 0.051 0.000 2.333 80 V HA 0.153 4.275 4.120 0.003 0.000 0.274 80 V C 1.291 177.393 176.094 0.014 0.000 1.028 80 V CA -0.308 62.011 62.300 0.031 0.000 0.851 80 V CB 1.323 33.178 31.823 0.054 0.000 1.000 80 V HN 0.176 nan 8.190 nan 0.000 0.456 81 I N 3.235 123.774 120.570 -0.052 0.000 2.353 81 I HA 0.134 4.305 4.170 0.003 0.000 0.248 81 I C 1.112 177.139 176.117 -0.150 0.000 1.119 81 I CA 1.417 62.656 61.300 -0.102 0.000 1.417 81 I CB 0.088 37.964 38.000 -0.207 0.000 1.078 81 I HN 0.727 nan 8.210 nan 0.000 0.421 82 A N -0.204 122.498 122.820 -0.197 0.000 2.599 82 A HA 0.663 4.985 4.320 0.003 0.000 0.294 82 A C -1.391 176.176 177.584 -0.028 0.000 1.055 82 A CA -0.530 51.401 52.037 -0.178 0.000 0.683 82 A CB 0.830 19.553 19.000 -0.461 0.000 1.278 82 A HN 0.460 nan 8.150 nan 0.000 0.412 83 H N -1.512 117.583 119.070 0.043 0.000 3.064 83 H HA 0.796 5.354 4.556 0.003 0.000 0.352 83 H C -0.168 175.251 175.328 0.151 0.000 1.260 83 H CA -0.112 55.996 56.048 0.100 0.000 1.160 83 H CB 0.789 30.568 29.762 0.028 0.000 1.879 83 H HN 0.946 nan 8.280 nan 0.000 0.544 84 T N -1.057 113.688 114.554 0.317 0.000 2.893 84 T HA 0.507 4.859 4.350 0.003 0.000 0.281 84 T C 0.074 174.988 174.700 0.357 0.000 1.027 84 T CA -0.916 61.318 62.100 0.223 0.000 0.953 84 T CB 1.006 69.995 68.868 0.202 0.000 1.434 84 T HN 0.886 nan 8.240 nan 0.000 0.597 85 K N -0.573 119.974 120.400 0.245 0.000 2.210 85 K HA 0.669 4.991 4.320 0.003 0.000 0.236 85 K C -0.852 175.876 176.600 0.213 0.000 1.016 85 K CA -1.112 55.310 56.287 0.226 0.000 0.913 85 K CB 0.558 33.153 32.500 0.158 0.000 1.141 85 K HN 0.345 nan 8.250 nan 0.000 0.462 86 L N 2.510 123.847 121.223 0.191 0.000 2.361 86 L HA 0.273 4.615 4.340 0.003 0.000 0.278 86 L C -0.431 176.542 176.870 0.171 0.000 1.113 86 L CA 0.013 54.980 54.840 0.212 0.000 0.849 86 L CB -0.020 42.173 42.059 0.223 0.000 1.155 86 L HN 0.640 nan 8.230 nan 0.000 0.452 87 I N 1.768 122.449 120.570 0.186 0.000 2.603 87 I HA 0.837 5.009 4.170 0.003 0.000 0.300 87 I C 0.477 176.691 176.117 0.161 0.000 1.017 87 I CA -0.698 60.697 61.300 0.159 0.000 1.098 87 I CB 1.751 39.858 38.000 0.178 0.000 1.279 87 I HN 0.578 nan 8.210 nan 0.000 0.437 88 G N 2.656 111.504 108.800 0.079 0.000 2.537 88 G HA2 0.465 4.427 3.960 0.003 0.000 0.297 88 G HA3 0.465 4.427 3.960 0.003 0.000 0.297 88 G C -0.232 174.540 174.900 -0.213 0.000 1.310 88 G CA -0.496 44.592 45.100 -0.021 0.000 1.027 88 G HN 0.921 nan 8.290 nan 0.000 0.505 89 S N -1.609 113.741 115.700 -0.583 0.000 2.576 89 S HA 0.468 4.940 4.470 0.003 0.000 0.276 89 S C 1.328 175.767 174.600 -0.267 0.000 1.339 89 S CA 0.610 58.359 58.200 -0.752 0.000 1.039 89 S CB 1.083 63.860 63.200 -0.705 0.000 0.902 89 S HN 2.405 nan 8.310 nan 0.000 0.516 90 G N 1.490 110.199 108.800 -0.152 0.000 2.258 90 G HA2 -0.225 3.737 3.960 0.003 0.000 0.233 90 G HA3 -0.225 3.737 3.960 0.003 0.000 0.233 90 G C -0.093 174.797 174.900 -0.016 0.000 1.006 90 G CA 0.223 45.287 45.100 -0.061 0.000 0.620 90 G HN 0.803 nan 8.290 nan 0.000 0.511 91 E N 0.123 120.324 120.200 0.001 0.000 2.322 91 E HA 0.710 5.062 4.350 0.003 0.000 0.257 91 E C 0.097 176.740 176.600 0.071 0.000 1.155 91 E CA -0.254 56.170 56.400 0.040 0.000 0.936 91 E CB 0.980 30.710 29.700 0.050 0.000 1.130 91 E HN 0.313 nan 8.360 nan 0.000 0.465 92 K N 0.217 120.651 120.400 0.057 0.000 2.556 92 K HA 0.426 4.747 4.320 0.003 0.000 0.274 92 K C -2.155 174.468 176.600 0.039 0.000 0.966 92 K CA -0.532 55.785 56.287 0.050 0.000 0.865 92 K CB 1.901 34.414 32.500 0.022 0.000 1.444 92 K HN 0.350 nan 8.250 nan 0.000 0.433 93 D N 0.074 120.488 120.400 0.023 0.000 2.745 93 D HA 0.406 5.048 4.640 0.003 0.000 0.221 93 D C -1.711 174.570 176.300 -0.031 0.000 1.237 93 D CA -0.193 53.815 54.000 0.012 0.000 0.781 93 D CB 2.099 42.931 40.800 0.053 0.000 1.575 93 D HN 0.433 nan 8.370 nan 0.000 0.482 94 S N 0.544 116.216 115.700 -0.047 0.000 2.568 94 S HA 0.797 5.269 4.470 0.003 0.000 0.302 94 S C -1.178 173.382 174.600 -0.067 0.000 1.082 94 S CA -0.748 57.398 58.200 -0.090 0.000 1.009 94 S CB 2.060 65.199 63.200 -0.101 0.000 1.069 94 S HN 0.364 nan 8.310 nan 0.000 0.500 95 V N 2.252 122.117 119.914 -0.082 0.000 2.686 95 V HA 0.675 4.797 4.120 0.003 0.000 0.306 95 V C -1.169 174.939 176.094 0.024 0.000 1.065 95 V CA -0.110 62.183 62.300 -0.012 0.000 0.894 95 V CB 2.126 33.964 31.823 0.026 0.000 1.004 95 V HN 0.931 nan 8.190 nan 0.000 0.424 96 T N 8.078 122.659 114.554 0.045 0.000 2.809 96 T HA 0.682 5.033 4.350 0.003 0.000 0.284 96 T C -0.773 173.999 174.700 0.119 0.000 0.992 96 T CA -0.126 61.977 62.100 0.006 0.000 0.957 96 T CB 0.679 69.502 68.868 -0.075 0.000 0.942 96 T HN 0.644 nan 8.240 nan 0.000 0.439 97 F N 0.075 120.033 119.950 0.014 0.000 2.618 97 F HA 0.828 5.357 4.527 0.002 0.000 0.332 97 F C -0.399 175.427 175.800 0.043 0.000 1.061 97 F CA -1.866 56.153 58.000 0.033 0.000 0.974 97 F CB 0.611 39.645 39.000 0.055 0.000 1.310 97 F HN 0.209 nan 8.300 nan 0.000 0.491 98 D N 0.579 121.041 120.400 0.104 0.000 2.249 98 D HA 0.252 4.894 4.640 0.003 0.000 0.246 98 D C 0.830 177.148 176.300 0.030 0.000 1.114 98 D CA -0.258 53.752 54.000 0.016 0.000 0.854 98 D CB 1.908 42.739 40.800 0.051 0.000 1.132 98 D HN 0.427 nan 8.370 nan 0.000 0.461 99 V N 3.039 122.919 119.914 -0.057 0.000 3.078 99 V HA -0.170 3.952 4.120 0.003 0.000 0.265 99 V C 2.064 178.165 176.094 0.012 0.000 1.122 99 V CA 1.941 64.217 62.300 -0.040 0.000 1.141 99 V CB -0.571 31.206 31.823 -0.076 0.000 0.735 99 V HN 0.679 nan 8.190 nan 0.000 0.498 100 S N -0.848 114.866 115.700 0.023 0.000 2.603 100 S HA 0.039 4.511 4.470 0.003 0.000 0.220 100 S C 1.436 176.066 174.600 0.050 0.000 0.967 100 S CA 0.084 58.303 58.200 0.032 0.000 0.920 100 S CB -0.161 63.054 63.200 0.025 0.000 0.773 100 S HN 0.556 nan 8.310 nan 0.000 0.529 101 K N 0.826 121.266 120.400 0.066 0.000 2.404 101 K HA 0.356 4.678 4.320 0.003 0.000 0.194 101 K C -0.017 176.612 176.600 0.047 0.000 1.023 101 K CA 0.092 56.418 56.287 0.066 0.000 1.094 101 K CB 0.161 32.712 32.500 0.086 0.000 0.841 101 K HN 0.445 nan 8.250 nan 0.000 0.523 102 L N 2.042 123.290 121.223 0.041 0.000 2.346 102 L HA 0.339 4.681 4.340 0.003 0.000 0.276 102 L C -0.336 176.615 176.870 0.135 0.000 1.006 102 L CA -0.949 53.918 54.840 0.045 0.000 0.817 102 L CB 1.835 43.850 42.059 -0.073 0.000 1.272 102 L HN -0.024 nan 8.230 nan 0.000 0.421 103 K N 1.635 122.178 120.400 0.237 0.000 2.270 103 K HA 0.475 4.797 4.320 0.003 0.000 0.255 103 K C -0.613 176.084 176.600 0.161 0.000 0.936 103 K CA -0.847 55.534 56.287 0.156 0.000 0.809 103 K CB 2.069 34.640 32.500 0.118 0.000 1.131 103 K HN 0.555 nan 8.250 nan 0.000 0.427 104 E N 1.623 121.882 120.200 0.100 0.000 2.404 104 E HA 0.279 4.631 4.350 0.003 0.000 0.261 104 E C 0.461 177.087 176.600 0.043 0.000 1.074 104 E CA -0.126 56.320 56.400 0.077 0.000 0.917 104 E CB 0.603 30.333 29.700 0.049 0.000 0.965 104 E HN 0.911 nan 8.360 nan 0.000 0.433 105 G N 1.920 110.732 108.800 0.019 0.000 3.642 105 G HA2 -0.336 3.626 3.960 0.003 0.000 0.205 105 G HA3 -0.336 3.626 3.960 0.003 0.000 0.205 105 G C 0.162 175.027 174.900 -0.058 0.000 1.526 105 G CA 0.088 45.181 45.100 -0.011 0.000 1.097 105 G HN 0.752 nan 8.290 nan 0.000 0.596 106 E N 1.701 121.846 120.200 -0.092 0.000 2.467 106 E HA 0.318 4.670 4.350 0.003 0.000 0.264 106 E C 0.350 176.663 176.600 -0.477 0.000 1.020 106 E CA 0.345 56.589 56.400 -0.260 0.000 0.945 106 E CB 0.250 29.787 29.700 -0.271 0.000 0.942 106 E HN 0.522 nan 8.360 nan 0.000 0.449 107 Q N 2.629 122.130 119.800 -0.498 0.000 2.256 107 Q HA 0.264 4.606 4.340 0.003 0.000 0.257 107 Q C -1.712 173.915 176.000 -0.621 0.000 0.936 107 Q CA -0.686 54.856 55.803 -0.434 0.000 0.903 107 Q CB 0.736 29.361 28.738 -0.188 0.000 1.263 107 Q HN 0.461 nan 8.270 nan 0.000 0.440 108 Y N 1.994 122.313 120.300 0.032 0.000 2.446 108 Y HA 0.477 5.029 4.550 0.003 0.000 0.345 108 Y C -0.218 175.711 175.900 0.048 0.000 0.984 108 Y CA -1.032 57.091 58.100 0.039 0.000 1.058 108 Y CB 1.742 40.229 38.460 0.045 0.000 1.220 108 Y HN 0.490 nan 8.280 nan 0.000 0.455 109 M N 4.657 124.381 119.600 0.207 0.000 2.294 109 M HA 0.367 4.849 4.480 0.003 0.000 0.335 109 M C -0.909 175.482 176.300 0.152 0.000 1.079 109 M CA -1.015 54.368 55.300 0.139 0.000 0.982 109 M CB 0.947 33.634 32.600 0.144 0.000 1.651 109 M HN 0.641 nan 8.290 nan 0.000 0.437 110 F N 2.522 122.449 119.950 -0.038 0.000 2.432 110 F HA 0.958 5.486 4.527 0.002 0.000 0.329 110 F C -0.841 174.889 175.800 -0.116 0.000 1.076 110 F CA -1.094 56.576 58.000 -0.550 0.000 1.018 110 F CB 0.939 39.385 39.000 -0.925 0.000 1.201 110 F HN 0.563 nan 8.300 nan 0.000 0.489 111 F N -0.078 119.795 119.950 -0.127 0.000 2.978 111 F HA 0.539 5.067 4.527 0.003 0.000 0.324 111 F C -1.737 174.246 175.800 0.305 0.000 1.157 111 F CA -1.952 56.131 58.000 0.139 0.000 0.879 111 F CB 0.377 39.368 39.000 -0.015 0.000 1.364 111 F HN 0.855 nan 8.300 nan 0.000 0.465 112 C N 1.033 120.675 119.300 0.570 0.000 2.456 112 C HA 0.720 5.182 4.460 0.003 0.000 0.325 112 C C 1.083 176.314 174.990 0.402 0.000 1.217 112 C CA 0.603 59.889 59.018 0.448 0.000 1.687 112 C CB 1.162 29.101 27.740 0.332 0.000 2.270 112 C HN 1.027 nan 8.230 nan 0.000 0.499 113 T N 1.489 116.238 114.554 0.324 0.000 3.023 113 T HA 0.175 4.527 4.350 0.003 0.000 0.253 113 T C 0.286 175.017 174.700 0.050 0.000 1.038 113 T CA -0.171 62.066 62.100 0.227 0.000 0.962 113 T CB -0.294 68.714 68.868 0.234 0.000 1.018 113 T HN 0.627 nan 8.240 nan 0.000 0.521 114 F N 4.183 124.061 119.950 -0.120 0.000 2.608 114 F HA 0.278 4.808 4.527 0.004 0.000 0.380 114 F C -2.289 173.176 175.800 -0.558 0.000 1.083 114 F CA -2.355 55.356 58.000 -0.481 0.000 1.266 114 F CB 0.206 38.874 39.000 -0.554 0.000 1.076 114 F HN -0.074 nan 8.300 nan 0.000 0.574 115 P HA -0.022 nan 4.420 nan 0.000 0.248 115 P C 0.448 177.650 177.300 -0.163 0.000 1.127 115 P CA 2.058 64.774 63.100 -0.641 0.000 0.801 115 P CB -0.328 30.843 31.700 -0.882 0.000 0.732 116 G N 2.277 111.044 108.800 -0.054 0.000 2.184 116 G HA2 -0.334 3.628 3.960 0.003 0.000 0.264 116 G HA3 -0.334 3.628 3.960 0.003 0.000 0.264 116 G C 0.940 175.960 174.900 0.201 0.000 0.975 116 G CA 0.259 45.399 45.100 0.067 0.000 0.642 116 G HN 0.657 nan 8.290 nan 0.000 0.536 117 H N 0.205 119.337 119.070 0.103 0.000 2.497 117 H HA 0.080 4.638 4.556 0.004 0.000 0.282 117 H C 2.787 178.127 175.328 0.020 0.000 1.003 117 H CA 0.911 57.005 56.048 0.077 0.000 1.307 117 H CB 0.290 30.132 29.762 0.133 0.000 1.437 117 H HN 0.604 nan 8.280 nan 0.000 0.544 118 S N 0.921 116.713 115.700 0.153 0.000 2.500 118 S HA -0.064 4.408 4.470 0.003 0.000 0.239 118 S C 2.170 176.780 174.600 0.017 0.000 0.989 118 S CA 0.559 58.815 58.200 0.093 0.000 0.951 118 S CB -0.091 63.139 63.200 0.051 0.000 0.759 118 S HN 0.399 nan 8.310 nan 0.000 0.523 119 A N 1.248 124.077 122.820 0.014 0.000 2.067 119 A HA 0.258 4.580 4.320 0.003 0.000 0.219 119 A C 2.116 179.686 177.584 -0.023 0.000 1.158 119 A CA 1.225 53.252 52.037 -0.016 0.000 0.661 119 A CB -0.373 18.622 19.000 -0.008 0.000 0.801 119 A HN 0.627 nan 8.150 nan 0.000 0.452 120 L N -2.767 118.440 121.223 -0.026 0.000 2.766 120 L HA 0.289 4.631 4.340 0.003 0.000 0.241 120 L C 1.185 178.011 176.870 -0.074 0.000 1.080 120 L CA 0.462 55.270 54.840 -0.052 0.000 0.909 120 L CB 0.024 42.036 42.059 -0.078 0.000 1.277 120 L HN 0.234 nan 8.230 nan 0.000 0.510 121 A N 2.682 125.441 122.820 -0.101 0.000 2.923 121 A HA 0.457 4.778 4.320 0.003 0.000 0.306 121 A C -0.029 177.635 177.584 0.133 0.000 1.542 121 A CA 0.001 51.899 52.037 -0.232 0.000 1.225 121 A CB -0.322 18.376 19.000 -0.503 0.000 1.147 121 A HN 0.215 nan 8.150 nan 0.000 0.542 122 K N 1.079 121.579 120.400 0.167 0.000 2.607 122 K HA 0.757 5.079 4.320 0.003 0.000 0.287 122 K C -0.603 175.811 176.600 -0.310 0.000 0.996 122 K CA 0.236 56.520 56.287 -0.006 0.000 0.876 122 K CB 1.126 33.611 32.500 -0.025 0.000 1.496 122 K HN 1.125 nan 8.250 nan 0.000 0.415 123 G N -0.009 108.325 108.800 -0.778 0.000 2.428 123 G HA2 0.461 4.423 3.960 0.003 0.000 0.304 123 G HA3 0.461 4.423 3.960 0.003 0.000 0.304 123 G C -1.548 173.009 174.900 -0.571 0.000 1.303 123 G CA -0.209 44.438 45.100 -0.754 0.000 0.825 123 G HN 0.888 nan 8.290 nan 0.000 0.484 124 T N -1.794 112.700 114.554 -0.100 0.000 2.885 124 T HA 0.733 5.084 4.350 0.003 0.000 0.285 124 T C -0.815 174.097 174.700 0.353 0.000 1.019 124 T CA -0.632 61.536 62.100 0.113 0.000 1.010 124 T CB 2.126 71.038 68.868 0.075 0.000 1.022 124 T HN 0.909 nan 8.240 nan 0.000 0.466 125 L N 1.980 123.408 121.223 0.342 0.000 2.341 125 L HA 0.734 5.076 4.340 0.003 0.000 0.278 125 L C -0.865 176.169 176.870 0.272 0.000 1.005 125 L CA -0.166 54.876 54.840 0.337 0.000 0.818 125 L CB 1.992 44.262 42.059 0.352 0.000 1.259 125 L HN 0.988 nan 8.230 nan 0.000 0.418 126 T N 4.846 119.505 114.554 0.175 0.000 2.879 126 T HA 0.390 4.741 4.350 0.003 0.000 0.290 126 T C -0.847 173.898 174.700 0.075 0.000 0.993 126 T CA -0.490 61.696 62.100 0.144 0.000 0.975 126 T CB 1.585 70.510 68.868 0.096 0.000 0.981 126 T HN 0.410 nan 8.240 nan 0.000 0.439 127 L N 3.428 124.715 121.223 0.106 0.000 2.361 127 L HA 0.694 5.035 4.340 0.003 0.000 0.278 127 L C -0.110 176.779 176.870 0.032 0.000 1.113 127 L CA 0.447 55.314 54.840 0.045 0.000 0.849 127 L CB -0.084 42.035 42.059 0.099 0.000 1.155 127 L HN 0.586 nan 8.230 nan 0.000 0.452 128 K N 0.000 120.402 120.400 0.003 0.000 2.780 128 K HA 0.000 4.322 4.320 0.003 0.000 0.191 128 K CA 0.000 56.292 56.287 0.009 0.000 0.838 128 K CB 0.000 32.507 32.500 0.012 0.000 1.064 128 K HN 0.000 nan 8.250 nan 0.000 0.543