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 2dbl_1_L DATA FIRST_RESID 1 DATA SEQUENCE DVVMTQIPLS LPVNLGDQAS IScRSSSNGN TYLHWYLQKP GQSPKLLMYK DATA SEQUENCE VSNRFYGVPD RFSGSGSGTD FTLKISRVEA EDLGIYFcSQ SSHVPPTFGG DATA SEQUENCE GTKLEIKRAD AAPTVSIFPP SSEQLTSGGA SVVcFLNNFY PKDINVKWKI DATA SEQUENCE DGSERQNGVL NSWTDQDSKD STYSMSSTLT LTKDEYERHN SYTcEATHKT DATA SEQUENCE STSPIVKSFN R 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 D HA 0.000 nan 4.640 nan 0.000 0.175 1 D C 0.000 176.276 176.300 -0.041 0.000 2.045 1 D CA 0.000 53.992 54.000 -0.013 0.000 0.868 1 D CB 0.000 40.802 40.800 0.004 0.000 0.688 2 V N 1.581 121.450 119.914 -0.074 0.000 2.421 2 V HA 0.165 4.286 4.120 0.002 0.000 0.271 2 V C 0.484 176.551 176.094 -0.046 0.000 1.031 2 V CA -0.413 61.824 62.300 -0.104 0.000 1.032 2 V CB 0.616 32.337 31.823 -0.171 0.000 1.009 2 V HN 0.359 nan 8.190 nan 0.000 0.477 3 V N 7.104 127.003 119.914 -0.026 0.000 2.408 3 V HA 0.263 4.384 4.120 0.002 0.000 0.267 3 V C 0.421 176.522 176.094 0.012 0.000 1.047 3 V CA -0.446 61.856 62.300 0.003 0.000 0.937 3 V CB 0.886 32.715 31.823 0.010 0.000 0.999 3 V HN 0.709 nan 8.190 nan 0.000 0.472 4 M N 4.848 124.463 119.600 0.024 0.000 2.146 4 M HA 0.362 4.843 4.480 0.002 0.000 0.357 4 M C 0.225 176.562 176.300 0.060 0.000 1.261 4 M CA -0.153 55.167 55.300 0.033 0.000 1.106 4 M CB 0.721 33.333 32.600 0.019 0.000 1.612 4 M HN 0.733 nan 8.290 nan 0.000 0.470 5 T N 1.830 116.421 114.554 0.062 0.000 2.815 5 T HA 0.686 5.037 4.350 0.002 0.000 0.289 5 T C -0.379 174.374 174.700 0.088 0.000 1.000 5 T CA -0.967 61.175 62.100 0.071 0.000 0.958 5 T CB 1.614 70.514 68.868 0.052 0.000 0.944 5 T HN 0.695 nan 8.240 nan 0.000 0.442 6 Q N 3.339 123.205 119.800 0.110 0.000 2.423 6 Q HA 0.836 5.177 4.340 0.002 0.000 0.278 6 Q C -1.365 174.704 176.000 0.115 0.000 1.097 6 Q CA -1.225 54.657 55.803 0.133 0.000 0.809 6 Q CB 2.357 31.210 28.738 0.191 0.000 1.391 6 Q HN 0.851 nan 8.270 nan 0.000 0.428 7 I N -1.905 118.728 120.570 0.105 0.000 3.093 7 I HA 0.576 4.747 4.170 0.002 0.000 0.308 7 I C -2.687 173.472 176.117 0.069 0.000 1.303 7 I CA -2.642 58.703 61.300 0.076 0.000 0.975 7 I CB 2.020 40.051 38.000 0.051 0.000 1.286 7 I HN 0.585 nan 8.210 nan 0.000 0.459 8 P HA 0.175 nan 4.420 nan 0.000 0.276 8 P C 0.413 177.741 177.300 0.048 0.000 1.261 8 P CA -0.473 62.650 63.100 0.038 0.000 0.800 8 P CB 1.671 33.384 31.700 0.022 0.000 1.066 9 L N 0.261 121.505 121.223 0.035 0.000 2.056 9 L HA 0.012 4.353 4.340 0.002 0.000 0.207 9 L C 1.029 177.923 176.870 0.039 0.000 1.078 9 L CA 1.943 56.806 54.840 0.037 0.000 0.749 9 L CB -0.627 41.441 42.059 0.015 0.000 0.901 9 L HN 0.328 nan 8.230 nan 0.000 0.433 10 S N -0.994 114.725 115.700 0.030 0.000 2.502 10 S HA 0.557 5.028 4.470 0.002 0.000 0.304 10 S C -1.174 173.456 174.600 0.050 0.000 1.097 10 S CA -0.592 57.637 58.200 0.047 0.000 1.045 10 S CB 1.196 64.415 63.200 0.032 0.000 1.019 10 S HN 0.098 nan 8.310 nan 0.000 0.481 11 L N 7.006 128.268 121.223 0.066 0.000 2.316 11 L HA 0.589 4.930 4.340 0.002 0.000 0.280 11 L C -2.635 174.281 176.870 0.076 0.000 1.006 11 L CA -1.828 53.042 54.840 0.050 0.000 0.836 11 L CB 1.714 43.788 42.059 0.025 0.000 1.221 11 L HN 0.335 nan 8.230 nan 0.000 0.418 12 P HA 0.119 nan 4.420 nan 0.000 0.231 12 P C -0.406 176.950 177.300 0.094 0.000 1.811 12 P CA 0.060 63.245 63.100 0.142 0.000 1.051 12 P CB 0.571 32.383 31.700 0.186 0.000 1.951 13 V N 2.690 122.642 119.914 0.064 0.000 2.881 13 V HA 0.186 4.307 4.120 0.002 0.000 0.303 13 V C 0.434 176.546 176.094 0.030 0.000 1.070 13 V CA -0.295 62.023 62.300 0.029 0.000 1.074 13 V CB 0.934 32.761 31.823 0.008 0.000 1.012 13 V HN 0.284 nan 8.190 nan 0.000 0.482 14 N N 4.552 123.260 118.700 0.014 0.000 2.439 14 N HA 0.272 5.013 4.740 0.002 0.000 0.249 14 N C -0.689 174.817 175.510 -0.006 0.000 1.003 14 N CA -0.420 52.635 53.050 0.007 0.000 0.942 14 N CB 0.930 39.422 38.487 0.008 0.000 1.115 14 N HN 0.657 nan 8.380 nan 0.000 0.505 15 L N 3.733 124.952 121.223 -0.007 0.000 2.593 15 L HA 0.132 4.473 4.340 0.002 0.000 0.287 15 L C 1.581 178.440 176.870 -0.018 0.000 1.243 15 L CA 2.129 56.962 54.840 -0.011 0.000 0.890 15 L CB 0.069 42.123 42.059 -0.010 0.000 1.134 15 L HN 0.932 nan 8.230 nan 0.000 0.502 16 G N 1.649 110.434 108.800 -0.025 0.000 2.268 16 G HA2 -0.237 3.724 3.960 0.002 0.000 0.240 16 G HA3 -0.237 3.724 3.960 0.002 0.000 0.240 16 G C 0.159 175.035 174.900 -0.041 0.000 1.010 16 G CA 0.151 45.233 45.100 -0.030 0.000 0.618 16 G HN 0.653 nan 8.290 nan 0.000 0.516 17 D N 1.383 121.757 120.400 -0.042 0.000 2.423 17 D HA 0.460 5.100 4.640 0.002 0.000 0.255 17 D C 0.933 177.188 176.300 -0.075 0.000 1.174 17 D CA -0.133 53.838 54.000 -0.049 0.000 1.008 17 D CB 0.366 41.143 40.800 -0.039 0.000 1.101 17 D HN 0.530 nan 8.370 nan 0.000 0.516 18 Q N -0.260 119.493 119.800 -0.078 0.000 2.314 18 Q HA 0.483 4.824 4.340 0.002 0.000 0.258 18 Q C -1.198 174.740 176.000 -0.104 0.000 0.954 18 Q CA -0.562 55.179 55.803 -0.104 0.000 0.890 18 Q CB 1.001 29.685 28.738 -0.089 0.000 1.210 18 Q HN 0.374 nan 8.270 nan 0.000 0.410 19 A N 2.413 125.147 122.820 -0.143 0.000 2.435 19 A HA 0.702 5.023 4.320 0.002 0.000 0.304 19 A C -0.965 176.517 177.584 -0.171 0.000 1.064 19 A CA -0.706 51.249 52.037 -0.137 0.000 0.727 19 A CB 1.914 20.828 19.000 -0.143 0.000 1.284 19 A HN 0.706 nan 8.150 nan 0.000 0.415 20 S N 0.951 116.569 115.700 -0.138 0.000 2.561 20 S HA 0.622 5.093 4.470 0.002 0.000 0.303 20 S C -0.652 173.872 174.600 -0.127 0.000 1.110 20 S CA -0.254 57.863 58.200 -0.140 0.000 1.034 20 S CB 0.721 63.870 63.200 -0.086 0.000 1.010 20 S HN 0.534 nan 8.310 nan 0.000 0.482 21 I N 2.110 122.574 120.570 -0.177 0.000 2.460 21 I HA 0.532 4.703 4.170 0.002 0.000 0.298 21 I C 0.119 176.253 176.117 0.028 0.000 0.989 21 I CA -0.326 60.909 61.300 -0.107 0.000 1.173 21 I CB 2.039 39.886 38.000 -0.255 0.000 1.338 21 I HN 0.446 nan 8.210 nan 0.000 0.456 22 S N 3.227 119.011 115.700 0.140 0.000 2.599 22 S HA 0.667 5.138 4.470 0.002 0.000 0.294 22 S C -1.322 173.455 174.600 0.295 0.000 1.094 22 S CA -0.599 57.731 58.200 0.216 0.000 0.931 22 S CB 2.306 65.574 63.200 0.113 0.000 1.093 22 S HN 0.788 nan 8.310 nan 0.000 0.488 23 c N 2.430 121.217 118.600 0.312 0.000 2.985 23 c HA 0.884 5.454 4.570 0.002 0.000 0.332 23 c C -1.320 172.898 174.090 0.214 0.000 1.164 23 c CA -0.613 55.866 56.329 0.250 0.000 1.347 23 c CB 1.030 43.655 42.510 0.192 0.000 1.764 23 c HN 1.142 nan 8.230 nan 0.000 0.489 24 R N 3.075 123.660 120.500 0.142 0.000 2.725 24 R HA 0.835 5.176 4.340 0.002 0.000 0.277 24 R C -0.986 175.372 176.300 0.096 0.000 0.987 24 R CA -0.089 56.079 56.100 0.114 0.000 0.901 24 R CB 1.733 32.060 30.300 0.044 0.000 1.207 24 R HN 0.829 nan 8.270 nan 0.000 0.463 25 S N 1.062 116.825 115.700 0.104 0.000 2.617 25 S HA 0.248 4.719 4.470 0.002 0.000 0.283 25 S C 0.513 175.121 174.600 0.014 0.000 1.189 25 S CA -0.406 57.832 58.200 0.064 0.000 1.036 25 S CB 1.664 64.932 63.200 0.114 0.000 1.014 25 S HN 0.792 nan 8.310 nan 0.000 0.522 26 S N 0.347 116.037 115.700 -0.017 0.000 2.548 26 S HA 0.170 4.641 4.470 0.002 0.000 0.215 26 S C 0.890 175.456 174.600 -0.056 0.000 0.976 26 S CA 0.190 58.372 58.200 -0.030 0.000 0.908 26 S CB -0.216 62.967 63.200 -0.030 0.000 0.781 26 S HN 0.568 nan 8.310 nan 0.000 0.519 27 S N 1.256 116.968 115.700 0.021 0.000 3.330 27 S HA 0.184 4.655 4.470 0.002 0.000 0.259 27 S C 0.808 175.422 174.600 0.025 0.000 1.095 27 S CA -0.197 58.012 58.200 0.015 0.000 0.841 27 S CB -0.476 62.727 63.200 0.007 0.000 0.890 27 S HN 0.423 nan 8.310 nan 0.000 0.446 28 N N 2.146 120.876 118.700 0.049 0.000 2.635 28 N HA 0.175 4.916 4.740 0.002 0.000 0.191 28 N C 1.112 176.630 175.510 0.014 0.000 1.155 28 N CA 0.913 53.993 53.050 0.050 0.000 0.927 28 N CB -0.260 38.291 38.487 0.106 0.000 0.976 28 N HN 0.606 nan 8.380 nan 0.000 0.448 29 G N -0.554 108.244 108.800 -0.003 0.000 2.153 29 G HA2 -0.308 3.653 3.960 0.002 0.000 0.252 29 G HA3 -0.308 3.653 3.960 0.002 0.000 0.252 29 G C -0.108 174.752 174.900 -0.067 0.000 0.994 29 G CA 0.084 45.169 45.100 -0.025 0.000 0.698 29 G HN 0.461 nan 8.290 nan 0.000 0.521 30 N N -0.702 117.914 118.700 -0.140 0.000 2.380 30 N HA 0.678 5.419 4.740 0.002 0.000 0.290 30 N C -0.714 174.568 175.510 -0.380 0.000 1.236 30 N CA -0.012 52.878 53.050 -0.266 0.000 0.780 30 N CB 1.654 39.916 38.487 -0.375 0.000 1.438 30 N HN -0.000 nan 8.380 nan 0.000 0.491 31 T N 2.174 116.514 114.554 -0.355 0.000 2.758 31 T HA 0.345 4.696 4.350 0.002 0.000 0.285 31 T C -0.614 173.829 174.700 -0.427 0.000 0.981 31 T CA -0.139 61.790 62.100 -0.286 0.000 0.965 31 T CB -0.001 68.806 68.868 -0.100 0.000 0.927 31 T HN 0.278 nan 8.240 nan 0.000 0.448 32 Y N 3.338 123.552 120.300 -0.144 0.000 2.849 32 Y HA 0.383 4.934 4.550 0.002 0.000 0.356 32 Y C 0.232 175.780 175.900 -0.587 0.000 1.236 32 Y CA -0.951 56.986 58.100 -0.272 0.000 1.508 32 Y CB 0.197 38.665 38.460 0.013 0.000 1.619 32 Y HN 0.339 nan 8.280 nan 0.000 0.513 33 L N 4.391 125.207 121.223 -0.678 0.000 2.296 33 L HA 0.488 4.829 4.340 0.002 0.000 0.286 33 L C -0.822 175.502 176.870 -0.911 0.000 1.023 33 L CA -0.171 54.183 54.840 -0.810 0.000 0.812 33 L CB 0.604 41.978 42.059 -1.142 0.000 1.223 33 L HN 0.489 nan 8.230 nan 0.000 0.421 34 H N 3.381 122.195 119.070 -0.427 0.000 2.771 34 H HA 0.322 4.879 4.556 0.001 0.000 0.367 34 H C -1.576 173.396 175.328 -0.593 0.000 1.172 34 H CA -0.509 55.310 56.048 -0.383 0.000 1.186 34 H CB 1.610 31.168 29.762 -0.340 0.000 1.790 34 H HN 0.648 nan 8.280 nan 0.000 0.556 35 W N 1.643 122.768 121.300 -0.292 0.000 2.499 35 W HA 0.305 4.966 4.660 0.002 0.000 0.320 35 W C -1.084 175.277 176.519 -0.264 0.000 1.010 35 W CA -0.561 56.660 57.345 -0.207 0.000 1.267 35 W CB 0.886 30.327 29.460 -0.031 0.000 1.316 35 W HN 0.425 nan 8.180 nan 0.000 0.431 36 Y N 3.065 123.680 120.300 0.525 0.000 2.453 36 Y HA 0.652 5.203 4.550 0.001 0.000 0.326 36 Y C -0.149 175.931 175.900 0.300 0.000 1.186 36 Y CA -1.411 56.911 58.100 0.370 0.000 1.200 36 Y CB 1.131 39.803 38.460 0.353 0.000 1.247 36 Y HN 0.158 nan 8.280 nan 0.000 0.482 37 L N 2.356 123.730 121.223 0.252 0.000 2.406 37 L HA 0.481 4.822 4.340 0.002 0.000 0.272 37 L C -1.150 175.689 176.870 -0.052 0.000 0.980 37 L CA -0.719 54.034 54.840 -0.145 0.000 0.831 37 L CB 1.921 43.829 42.059 -0.251 0.000 1.253 37 L HN 0.728 nan 8.230 nan 0.000 0.406 38 Q N 4.558 124.296 119.800 -0.103 0.000 2.413 38 Q HA 0.395 4.736 4.340 0.002 0.000 0.258 38 Q C -0.946 175.016 176.000 -0.063 0.000 1.037 38 Q CA -0.598 55.212 55.803 0.011 0.000 0.764 38 Q CB 0.989 29.859 28.738 0.220 0.000 1.217 38 Q HN 0.690 nan 8.270 nan 0.000 0.490 39 K N 3.663 124.032 120.400 -0.051 0.000 2.219 39 K HA 0.242 4.563 4.320 0.002 0.000 0.258 39 K C -2.193 174.397 176.600 -0.017 0.000 1.008 39 K CA -1.481 54.780 56.287 -0.043 0.000 0.928 39 K CB 0.190 32.674 32.500 -0.027 0.000 0.983 39 K HN 0.507 nan 8.250 nan 0.000 0.484 40 P HA -0.168 nan 4.420 nan 0.000 0.261 40 P C 0.149 177.451 177.300 0.002 0.000 1.158 40 P CA 0.751 63.850 63.100 -0.002 0.000 0.758 40 P CB -0.002 31.696 31.700 -0.004 0.000 0.763 41 G N 2.217 111.022 108.800 0.009 0.000 2.372 41 G HA2 -0.238 3.723 3.960 0.002 0.000 0.290 41 G HA3 -0.238 3.723 3.960 0.002 0.000 0.290 41 G C -0.203 174.697 174.900 -0.000 0.000 0.965 41 G CA 0.265 45.368 45.100 0.005 0.000 1.263 41 G HN 0.734 nan 8.290 nan 0.000 0.498 42 Q N -1.294 118.507 119.800 0.001 0.000 2.814 42 Q HA 0.522 4.863 4.340 0.002 0.000 0.322 42 Q C -0.358 175.635 176.000 -0.011 0.000 0.861 42 Q CA -0.750 55.049 55.803 -0.006 0.000 0.773 42 Q CB 1.112 29.847 28.738 -0.005 0.000 1.423 42 Q HN 0.348 nan 8.270 nan 0.000 0.495 43 S N 1.465 117.151 115.700 -0.022 0.000 2.601 43 S HA 0.469 4.940 4.470 0.002 0.000 0.271 43 S C -2.393 172.191 174.600 -0.027 0.000 1.305 43 S CA -0.864 57.310 58.200 -0.042 0.000 1.022 43 S CB 0.630 63.799 63.200 -0.051 0.000 0.940 43 S HN 0.258 nan 8.310 nan 0.000 0.525 44 P HA 0.306 nan 4.420 nan 0.000 0.274 44 P C -0.569 176.719 177.300 -0.021 0.000 1.237 44 P CA -0.338 62.758 63.100 -0.006 0.000 0.793 44 P CB 0.528 32.165 31.700 -0.105 0.000 0.977 45 K N 1.100 121.544 120.400 0.073 0.000 2.318 45 K HA 0.439 4.759 4.320 0.002 0.000 0.249 45 K C -0.950 175.792 176.600 0.236 0.000 0.942 45 K CA -1.068 55.262 56.287 0.072 0.000 0.808 45 K CB 1.544 34.069 32.500 0.042 0.000 1.189 45 K HN 0.249 nan 8.250 nan 0.000 0.428 46 L N 4.095 125.381 121.223 0.105 0.000 2.380 46 L HA 0.111 4.451 4.340 0.002 0.000 0.273 46 L C 0.290 177.159 176.870 -0.002 0.000 1.138 46 L CA 0.461 55.364 54.840 0.105 0.000 0.832 46 L CB 0.532 42.361 42.059 -0.383 0.000 1.124 46 L HN 0.708 nan 8.230 nan 0.000 0.454 47 L N 4.670 125.932 121.223 0.065 0.000 2.519 47 L HA 0.339 4.680 4.340 0.002 0.000 0.194 47 L C 0.146 177.096 176.870 0.133 0.000 1.072 47 L CA 0.499 55.365 54.840 0.044 0.000 0.845 47 L CB 0.411 42.485 42.059 0.025 0.000 1.138 47 L HN 0.823 nan 8.230 nan 0.000 0.487 48 M N -1.053 118.660 119.600 0.187 0.000 2.520 48 M HA 0.417 4.898 4.480 0.002 0.000 0.280 48 M C -1.814 174.660 176.300 0.290 0.000 1.232 48 M CA -0.845 54.600 55.300 0.242 0.000 0.892 48 M CB 2.332 35.012 32.600 0.134 0.000 1.728 48 M HN 0.048 nan 8.290 nan 0.000 0.475 49 Y N -0.828 119.565 120.300 0.153 0.000 2.499 49 Y HA 0.714 5.264 4.550 0.001 0.000 0.347 49 Y C -0.601 175.333 175.900 0.057 0.000 0.987 49 Y CA -1.376 56.850 58.100 0.210 0.000 1.044 49 Y CB 1.467 40.130 38.460 0.338 0.000 1.245 49 Y HN 0.933 nan 8.280 nan 0.000 0.461 50 K N 3.002 123.337 120.400 -0.109 0.000 3.372 50 K HA -0.206 4.115 4.320 0.002 0.000 0.272 50 K C 0.281 176.749 176.600 -0.221 0.000 1.037 50 K CA 0.737 56.893 56.287 -0.218 0.000 0.777 50 K CB -1.331 31.106 32.500 -0.106 0.000 1.347 50 K HN 0.894 nan 8.250 nan 0.000 0.460 51 V N -2.475 117.290 119.914 -0.247 0.000 0.532 51 V HA -0.476 3.645 4.120 0.002 0.000 0.092 51 V C 1.129 177.226 176.094 0.005 0.000 2.164 51 V CA 2.696 64.925 62.300 -0.119 0.000 3.538 51 V CB -1.159 30.639 31.823 -0.043 0.000 0.829 51 V HN 0.830 nan 8.190 nan 0.000 0.866 52 S N -0.855 114.808 115.700 -0.062 0.000 2.749 52 S HA 0.378 4.849 4.470 0.002 0.000 0.246 52 S C -0.129 174.385 174.600 -0.144 0.000 1.023 52 S CA 0.124 58.289 58.200 -0.059 0.000 1.012 52 S CB 0.045 63.229 63.200 -0.027 0.000 0.942 52 S HN 0.782 nan 8.310 nan 0.000 0.531 53 N N 2.085 120.597 118.700 -0.314 0.000 2.457 53 N HA 0.330 5.071 4.740 0.002 0.000 0.250 53 N C -0.596 174.702 175.510 -0.352 0.000 0.982 53 N CA -0.531 52.238 53.050 -0.468 0.000 0.941 53 N CB 0.809 38.737 38.487 -0.933 0.000 1.120 53 N HN 0.167 nan 8.380 nan 0.000 0.505 54 R N 1.924 122.357 120.500 -0.112 0.000 2.480 54 R HA 0.021 4.362 4.340 0.002 0.000 0.303 54 R C -0.290 176.077 176.300 0.111 0.000 0.985 54 R CA 0.107 56.225 56.100 0.031 0.000 1.051 54 R CB 0.165 30.485 30.300 0.032 0.000 0.935 54 R HN 0.469 nan 8.270 nan 0.000 0.410 55 F N 3.618 123.611 119.950 0.072 0.000 2.403 55 F HA 0.116 4.644 4.527 0.002 0.000 0.320 55 F C -0.214 175.524 175.800 -0.104 0.000 1.176 55 F CA -0.586 57.417 58.000 0.005 0.000 1.206 55 F CB 0.474 39.529 39.000 0.091 0.000 1.235 55 F HN 0.382 nan 8.300 nan 0.000 0.565 56 Y N 3.459 123.434 120.300 -0.541 0.000 2.804 56 Y HA 0.307 4.858 4.550 0.002 0.000 0.338 56 Y C 1.234 177.112 175.900 -0.037 0.000 1.252 56 Y CA 0.653 58.564 58.100 -0.314 0.000 1.576 56 Y CB -0.442 37.718 38.460 -0.499 0.000 1.223 56 Y HN 0.797 nan 8.280 nan 0.000 0.536 57 G N 0.465 109.352 108.800 0.145 0.000 2.909 57 G HA2 -0.241 3.720 3.960 0.002 0.000 0.198 57 G HA3 -0.241 3.720 3.960 0.002 0.000 0.198 57 G C -0.285 174.685 174.900 0.116 0.000 1.124 57 G CA -0.412 44.774 45.100 0.144 0.000 0.796 57 G HN 0.490 nan 8.290 nan 0.000 0.489 58 V N 4.624 124.606 119.914 0.113 0.000 2.479 58 V HA 0.245 4.366 4.120 0.002 0.000 0.284 58 V C -1.271 174.900 176.094 0.128 0.000 0.981 58 V CA 0.001 62.336 62.300 0.058 0.000 1.139 58 V CB 0.314 32.149 31.823 0.021 0.000 0.947 58 V HN 0.305 nan 8.190 nan 0.000 0.468 59 P HA 0.021 nan 4.420 nan 0.000 0.268 59 P C 0.637 178.051 177.300 0.191 0.000 1.208 59 P CA -0.199 63.003 63.100 0.169 0.000 0.777 59 P CB 0.404 32.210 31.700 0.176 0.000 0.875 60 D N 2.426 122.894 120.400 0.114 0.000 2.400 60 D HA -0.147 4.493 4.640 0.002 0.000 0.242 60 D C 0.866 177.200 176.300 0.057 0.000 1.077 60 D CA 0.688 54.739 54.000 0.085 0.000 0.943 60 D CB -0.264 40.563 40.800 0.046 0.000 0.882 60 D HN 0.357 nan 8.370 nan 0.000 0.529 61 R N -0.689 119.852 120.500 0.068 0.000 2.148 61 R HA 0.055 4.396 4.340 0.002 0.000 0.223 61 R C 0.295 176.475 176.300 -0.200 0.000 1.088 61 R CA 0.351 56.410 56.100 -0.069 0.000 0.985 61 R CB -0.184 30.062 30.300 -0.090 0.000 0.880 61 R HN 0.133 nan 8.270 nan 0.000 0.451 62 F N 0.489 120.422 119.950 -0.029 0.000 2.384 62 F HA 0.266 4.794 4.527 0.002 0.000 0.338 62 F C 0.573 176.333 175.800 -0.066 0.000 1.103 62 F CA -0.190 57.775 58.000 -0.060 0.000 1.157 62 F CB 1.640 40.618 39.000 -0.037 0.000 1.167 62 F HN -0.206 nan 8.300 nan 0.000 0.529 63 S N 1.371 117.079 115.700 0.013 0.000 2.546 63 S HA 0.868 5.338 4.470 0.002 0.000 0.274 63 S C -0.572 174.003 174.600 -0.041 0.000 1.121 63 S CA -0.391 57.800 58.200 -0.016 0.000 0.887 63 S CB 1.507 64.674 63.200 -0.055 0.000 1.094 63 S HN 0.957 nan 8.310 nan 0.000 0.474 64 G N 0.866 109.661 108.800 -0.009 0.000 2.630 64 G HA2 0.799 4.760 3.960 0.002 0.000 0.296 64 G HA3 0.799 4.760 3.960 0.002 0.000 0.296 64 G C -1.073 173.868 174.900 0.067 0.000 1.285 64 G CA -0.593 44.523 45.100 0.026 0.000 0.958 64 G HN 0.964 nan 8.290 nan 0.000 0.479 65 S N -2.226 113.566 115.700 0.154 0.000 2.633 65 S HA 0.771 5.242 4.470 0.002 0.000 0.271 65 S C -0.180 174.568 174.600 0.246 0.000 1.112 65 S CA 0.853 59.137 58.200 0.140 0.000 0.828 65 S CB 1.067 64.311 63.200 0.072 0.000 1.086 65 S HN 2.652 nan 8.310 nan 0.000 0.461 66 G N 1.003 109.891 108.800 0.148 0.000 2.343 66 G HA2 0.427 4.388 3.960 0.002 0.000 0.562 66 G HA3 0.427 4.388 3.960 0.002 0.000 0.562 66 G C -0.622 174.294 174.900 0.027 0.000 1.269 66 G CA 0.352 45.478 45.100 0.044 0.000 1.011 66 G HN 1.709 nan 8.290 nan 0.000 0.498 67 S N -2.148 113.379 115.700 -0.290 0.000 2.633 67 S HA 0.676 5.147 4.470 0.002 0.000 0.271 67 S C 1.267 175.691 174.600 -0.293 0.000 1.112 67 S CA 1.223 59.351 58.200 -0.121 0.000 0.828 67 S CB 0.763 63.932 63.200 -0.052 0.000 1.086 67 S HN 2.997 nan 8.310 nan 0.000 0.461 68 G N 2.305 111.072 108.800 -0.056 0.000 4.608 68 G HA2 -0.349 3.612 3.960 0.002 0.000 0.352 68 G HA3 -0.349 3.612 3.960 0.002 0.000 0.352 68 G C 0.933 175.780 174.900 -0.090 0.000 1.395 68 G CA 1.765 46.836 45.100 -0.048 0.000 1.148 68 G HN 1.465 nan 8.290 nan 0.000 0.804 69 T N 0.462 114.842 114.554 -0.289 0.000 2.993 69 T HA 0.291 4.642 4.350 0.002 0.000 0.260 69 T C -0.374 174.051 174.700 -0.458 0.000 0.939 69 T CA 0.491 62.437 62.100 -0.257 0.000 0.886 69 T CB 0.440 69.254 68.868 -0.089 0.000 1.209 69 T HN 0.466 nan 8.240 nan 0.000 0.518 70 D N 0.826 120.810 120.400 -0.693 0.000 2.256 70 D HA 0.571 5.212 4.640 0.002 0.000 0.246 70 D C -0.963 174.864 176.300 -0.789 0.000 1.042 70 D CA -0.167 53.535 54.000 -0.496 0.000 0.841 70 D CB 1.453 42.106 40.800 -0.245 0.000 1.223 70 D HN 0.132 nan 8.370 nan 0.000 0.470 71 F N -0.177 119.815 119.950 0.070 0.000 2.631 71 F HA 0.558 5.086 4.527 0.001 0.000 0.328 71 F C 0.360 176.283 175.800 0.205 0.000 1.067 71 F CA -0.612 57.469 58.000 0.134 0.000 0.969 71 F CB 2.239 41.321 39.000 0.136 0.000 1.332 71 F HN -0.060 nan 8.300 nan 0.000 0.490 72 T N 3.051 117.865 114.554 0.433 0.000 3.548 72 T HA 0.250 4.601 4.350 0.002 0.000 0.329 72 T C -1.606 173.133 174.700 0.064 0.000 0.960 72 T CA -0.441 61.796 62.100 0.229 0.000 1.041 72 T CB 1.115 70.038 68.868 0.091 0.000 1.065 72 T HN 0.451 nan 8.240 nan 0.000 0.459 73 L N 3.563 124.652 121.223 -0.225 0.000 2.326 73 L HA 0.678 5.019 4.340 0.002 0.000 0.278 73 L C -0.316 176.323 176.870 -0.385 0.000 1.092 73 L CA -0.154 54.314 54.840 -0.621 0.000 0.810 73 L CB 1.027 42.157 42.059 -1.548 0.000 1.153 73 L HN 0.618 nan 8.230 nan 0.000 0.439 74 K N 5.395 125.617 120.400 -0.297 0.000 2.507 74 K HA 0.403 4.724 4.320 0.002 0.000 0.251 74 K C -1.607 174.793 176.600 -0.333 0.000 0.943 74 K CA -0.629 55.499 56.287 -0.265 0.000 0.794 74 K CB 1.683 34.084 32.500 -0.166 0.000 1.188 74 K HN 0.524 nan 8.250 nan 0.000 0.428 75 I N 3.120 123.443 120.570 -0.412 0.000 2.312 75 I HA 0.083 4.254 4.170 0.002 0.000 0.290 75 I C 1.490 177.403 176.117 -0.340 0.000 1.008 75 I CA -0.039 60.923 61.300 -0.563 0.000 1.226 75 I CB 1.686 39.307 38.000 -0.630 0.000 1.371 75 I HN 0.704 nan 8.210 nan 0.000 0.468 76 S N 5.020 120.549 115.700 -0.286 0.000 2.359 76 S HA -0.064 4.407 4.470 0.002 0.000 0.222 76 S C 0.993 175.509 174.600 -0.141 0.000 1.038 76 S CA 1.613 59.709 58.200 -0.174 0.000 1.051 76 S CB 0.054 63.176 63.200 -0.130 0.000 0.944 76 S HN 0.574 nan 8.310 nan 0.000 0.433 77 R N 0.348 120.764 120.500 -0.141 0.000 2.507 77 R HA 0.478 4.819 4.340 0.002 0.000 0.298 77 R C -1.183 175.050 176.300 -0.111 0.000 1.087 77 R CA -0.271 55.769 56.100 -0.100 0.000 0.917 77 R CB 1.688 31.948 30.300 -0.067 0.000 1.173 77 R HN 0.124 nan 8.270 nan 0.000 0.472 78 V N 2.464 122.314 119.914 -0.106 0.000 3.139 78 V HA 0.083 4.204 4.120 0.002 0.000 0.307 78 V C 0.492 176.562 176.094 -0.041 0.000 1.095 78 V CA 0.275 62.520 62.300 -0.090 0.000 1.160 78 V CB 0.694 32.478 31.823 -0.064 0.000 1.003 78 V HN 0.645 nan 8.190 nan 0.000 0.489 79 E N 0.905 121.102 120.200 -0.006 0.000 2.314 79 E HA 0.491 4.842 4.350 0.002 0.000 0.272 79 E C 0.685 177.309 176.600 0.039 0.000 0.884 79 E CA -0.271 56.140 56.400 0.019 0.000 0.753 79 E CB 2.183 31.904 29.700 0.035 0.000 1.213 79 E HN 0.632 nan 8.360 nan 0.000 0.432 80 A N 2.726 125.563 122.820 0.028 0.000 1.958 80 A HA -0.315 4.006 4.320 0.002 0.000 0.221 80 A C 1.871 179.482 177.584 0.045 0.000 1.178 80 A CA 2.495 54.550 52.037 0.029 0.000 0.642 80 A CB -0.791 18.218 19.000 0.015 0.000 0.816 80 A HN 0.810 nan 8.150 nan 0.000 0.453 81 E N 0.734 120.967 120.200 0.054 0.000 2.171 81 E HA -0.212 4.139 4.350 0.002 0.000 0.197 81 E C 0.364 177.021 176.600 0.095 0.000 0.997 81 E CA 1.278 57.718 56.400 0.066 0.000 0.810 81 E CB -0.475 29.268 29.700 0.072 0.000 0.738 81 E HN 0.754 nan 8.360 nan 0.000 0.467 82 D N 1.474 121.957 120.400 0.138 0.000 3.133 82 D HA 0.146 4.787 4.640 0.002 0.000 0.288 82 D C -0.231 176.199 176.300 0.217 0.000 1.346 82 D CA -0.254 53.878 54.000 0.219 0.000 0.934 82 D CB 0.065 41.121 40.800 0.426 0.000 1.042 82 D HN 0.175 nan 8.370 nan 0.000 0.506 83 L N -0.183 121.115 121.223 0.124 0.000 2.342 83 L HA 0.859 5.200 4.340 0.002 0.000 0.271 83 L C 0.653 177.544 176.870 0.036 0.000 1.008 83 L CA -0.740 54.167 54.840 0.111 0.000 0.818 83 L CB 1.991 44.091 42.059 0.070 0.000 1.296 83 L HN 0.384 nan 8.230 nan 0.000 0.427 84 G N 1.462 110.269 108.800 0.012 0.000 2.369 84 G HA2 0.185 4.146 3.960 0.002 0.000 0.293 84 G HA3 0.185 4.146 3.960 0.002 0.000 0.293 84 G C -1.389 173.414 174.900 -0.161 0.000 1.301 84 G CA -1.002 44.049 45.100 -0.083 0.000 0.913 84 G HN 0.410 nan 8.290 nan 0.000 0.540 85 I N -0.141 120.282 120.570 -0.245 0.000 2.662 85 I HA 0.510 4.681 4.170 0.002 0.000 0.291 85 I C -0.543 175.199 176.117 -0.626 0.000 1.046 85 I CA -0.508 60.589 61.300 -0.337 0.000 1.361 85 I CB 0.934 38.686 38.000 -0.413 0.000 1.429 85 I HN 0.424 nan 8.210 nan 0.000 0.558 86 Y N 3.624 123.699 120.300 -0.375 0.000 2.391 86 Y HA 0.569 5.119 4.550 0.001 0.000 0.341 86 Y C -0.750 175.073 175.900 -0.128 0.000 0.965 86 Y CA -0.509 57.497 58.100 -0.156 0.000 1.067 86 Y CB 1.650 40.157 38.460 0.079 0.000 1.199 86 Y HN 0.235 nan 8.280 nan 0.000 0.450 87 F N 1.943 122.225 119.950 0.552 0.000 2.551 87 F HA 0.608 5.136 4.527 0.002 0.000 0.316 87 F C -0.423 175.563 175.800 0.309 0.000 1.089 87 F CA -1.463 56.786 58.000 0.416 0.000 0.915 87 F CB 1.452 40.693 39.000 0.401 0.000 1.186 87 F HN 0.518 nan 8.300 nan 0.000 0.456 88 c N 0.247 118.932 118.600 0.143 0.000 2.345 88 c HA 0.923 5.494 4.570 0.002 0.000 0.323 88 c C -0.555 173.424 174.090 -0.184 0.000 1.276 88 c CA -0.691 55.325 56.329 -0.521 0.000 1.543 88 c CB 0.088 41.866 42.510 -1.220 0.000 2.211 88 c HN 0.727 nan 8.230 nan 0.000 0.493 89 S N 2.894 118.458 115.700 -0.227 0.000 2.513 89 S HA 0.783 5.254 4.470 0.002 0.000 0.299 89 S C -0.884 173.565 174.600 -0.252 0.000 1.087 89 S CA -0.513 57.531 58.200 -0.261 0.000 1.012 89 S CB 1.799 64.763 63.200 -0.393 0.000 1.044 89 S HN 0.949 nan 8.310 nan 0.000 0.485 90 Q N 0.098 119.767 119.800 -0.219 0.000 2.342 90 Q HA 0.707 5.048 4.340 0.002 0.000 0.267 90 Q C -0.517 175.467 176.000 -0.028 0.000 1.038 90 Q CA -0.852 54.876 55.803 -0.124 0.000 0.832 90 Q CB 1.264 29.920 28.738 -0.135 0.000 1.323 90 Q HN 0.483 nan 8.270 nan 0.000 0.448 91 S N 0.278 116.042 115.700 0.106 0.000 2.592 91 S HA 0.348 4.819 4.470 0.002 0.000 0.243 91 S C -0.096 174.481 174.600 -0.038 0.000 1.160 91 S CA -0.377 57.836 58.200 0.021 0.000 1.145 91 S CB -0.037 63.164 63.200 0.001 0.000 0.909 91 S HN 0.478 nan 8.310 nan 0.000 0.487 92 S N 1.045 116.805 115.700 0.100 0.000 2.506 92 S HA 0.244 4.715 4.470 0.002 0.000 0.230 92 S C 0.594 175.220 174.600 0.043 0.000 1.066 92 S CA 0.048 58.346 58.200 0.164 0.000 0.940 92 S CB -0.063 63.355 63.200 0.364 0.000 0.818 92 S HN 0.709 nan 8.310 nan 0.000 0.518 93 H N -0.046 119.026 119.070 0.004 0.000 2.585 93 H HA 0.527 5.083 4.556 0.001 0.000 0.338 93 H C -0.806 174.503 175.328 -0.032 0.000 1.295 93 H CA -0.593 55.452 56.048 -0.006 0.000 1.356 93 H CB 1.078 30.842 29.762 0.004 0.000 1.736 93 H HN -0.020 nan 8.280 nan 0.000 0.629 94 V N 3.560 123.537 119.914 0.106 0.000 2.398 94 V HA 0.203 4.324 4.120 0.002 0.000 0.286 94 V C -1.645 174.480 176.094 0.052 0.000 1.026 94 V CA -1.147 61.177 62.300 0.041 0.000 0.868 94 V CB 1.436 33.268 31.823 0.014 0.000 0.982 94 V HN 0.637 nan 8.190 nan 0.000 0.443 95 P HA 0.541 nan 4.420 nan 0.000 0.286 95 P C -3.035 174.251 177.300 -0.022 0.000 1.292 95 P CA -2.476 60.626 63.100 0.003 0.000 0.842 95 P CB 1.126 32.831 31.700 0.008 0.000 1.207 96 P HA 0.208 nan 4.420 nan 0.000 0.276 96 P C -0.451 176.727 177.300 -0.203 0.000 1.264 96 P CA 0.480 63.477 63.100 -0.170 0.000 0.769 96 P CB -0.061 31.503 31.700 -0.227 0.000 0.840 97 T N 3.991 118.441 114.554 -0.173 0.000 2.895 97 T HA 0.560 4.911 4.350 0.002 0.000 0.283 97 T C -0.206 174.408 174.700 -0.144 0.000 1.014 97 T CA -0.103 61.958 62.100 -0.066 0.000 1.037 97 T CB 0.413 69.276 68.868 -0.008 0.000 1.006 97 T HN 0.035 nan 8.240 nan 0.000 0.468 98 F N 0.777 120.718 119.950 -0.015 0.000 2.450 98 F HA 0.712 5.240 4.527 0.001 0.000 0.332 98 F C 0.892 176.702 175.800 0.018 0.000 1.093 98 F CA -0.656 57.342 58.000 -0.004 0.000 1.003 98 F CB 1.661 40.613 39.000 -0.080 0.000 1.151 98 F HN 0.741 nan 8.300 nan 0.000 0.474 99 G N -0.078 108.864 108.800 0.236 0.000 3.042 99 G HA2 0.584 4.545 3.960 0.002 0.000 0.278 99 G HA3 0.584 4.545 3.960 0.002 0.000 0.278 99 G C 0.152 175.205 174.900 0.255 0.000 1.371 99 G CA -0.387 44.826 45.100 0.187 0.000 1.009 99 G HN 1.074 nan 8.290 nan 0.000 0.523 100 G N -0.886 108.034 108.800 0.200 0.000 2.594 100 G HA2 0.410 4.371 3.960 0.002 0.000 0.297 100 G HA3 0.410 4.371 3.960 0.002 0.000 0.297 100 G C 0.726 175.800 174.900 0.289 0.000 1.273 100 G CA 1.057 46.285 45.100 0.212 0.000 0.974 100 G HN 2.696 nan 8.290 nan 0.000 0.552 101 G N -2.998 105.947 108.800 0.242 0.000 2.362 101 G HA2 0.528 4.489 3.960 0.002 0.000 0.189 101 G HA3 0.528 4.489 3.960 0.002 0.000 0.189 101 G C -0.669 174.272 174.900 0.067 0.000 1.374 101 G CA 0.556 45.730 45.100 0.124 0.000 1.140 101 G HN 1.441 nan 8.290 nan 0.000 0.611 102 T N 2.817 117.410 114.554 0.066 0.000 2.770 102 T HA 0.534 4.885 4.350 0.002 0.000 0.297 102 T C 0.191 174.955 174.700 0.107 0.000 0.997 102 T CA -0.402 61.758 62.100 0.101 0.000 0.949 102 T CB 1.131 70.088 68.868 0.147 0.000 0.941 102 T HN 0.472 nan 8.240 nan 0.000 0.457 103 K N 2.486 122.931 120.400 0.075 0.000 2.172 103 K HA 0.524 4.845 4.320 0.002 0.000 0.276 103 K C -0.625 176.049 176.600 0.124 0.000 1.013 103 K CA -0.728 55.608 56.287 0.082 0.000 0.913 103 K CB 0.761 33.293 32.500 0.053 0.000 1.055 103 K HN 0.291 nan 8.250 nan 0.000 0.461 104 L N 3.469 124.788 121.223 0.160 0.000 2.278 104 L HA 0.227 4.568 4.340 0.002 0.000 0.287 104 L C -0.138 176.798 176.870 0.110 0.000 1.072 104 L CA 0.322 55.248 54.840 0.144 0.000 0.819 104 L CB 0.137 42.316 42.059 0.201 0.000 1.176 104 L HN 0.772 nan 8.230 nan 0.000 0.435 105 E N 3.635 123.902 120.200 0.111 0.000 2.378 105 E HA 0.677 5.028 4.350 0.002 0.000 0.265 105 E C -0.915 175.746 176.600 0.101 0.000 0.932 105 E CA -0.936 55.535 56.400 0.119 0.000 0.795 105 E CB 1.596 31.419 29.700 0.205 0.000 1.296 105 E HN 0.335 nan 8.360 nan 0.000 0.438 106 I N 0.607 121.217 120.570 0.066 0.000 2.577 106 I HA 0.276 4.447 4.170 0.002 0.000 0.300 106 I C 0.136 176.267 176.117 0.024 0.000 0.990 106 I CA -0.805 60.507 61.300 0.020 0.000 1.283 106 I CB 1.165 39.139 38.000 -0.042 0.000 1.411 106 I HN 0.454 nan 8.210 nan 0.000 0.515 107 K N 5.466 125.877 120.400 0.017 0.000 2.185 107 K HA 0.597 4.918 4.320 0.002 0.000 0.269 107 K C -0.852 175.694 176.600 -0.089 0.000 0.987 107 K CA -0.641 55.679 56.287 0.055 0.000 0.865 107 K CB 1.067 33.635 32.500 0.113 0.000 1.090 107 K HN 0.705 nan 8.250 nan 0.000 0.450 108 R N 1.838 122.212 120.500 -0.210 0.000 2.799 108 R HA 0.628 4.969 4.340 0.002 0.000 0.270 108 R C -1.174 175.141 176.300 0.026 0.000 1.010 108 R CA -1.123 54.863 56.100 -0.191 0.000 0.916 108 R CB 0.975 31.036 30.300 -0.399 0.000 1.228 108 R HN 0.489 nan 8.270 nan 0.000 0.469 109 A N 1.367 124.210 122.820 0.038 0.000 2.561 109 A HA 0.096 4.417 4.320 0.002 0.000 0.234 109 A C -0.567 177.136 177.584 0.197 0.000 1.055 109 A CA 0.095 52.195 52.037 0.105 0.000 0.756 109 A CB -0.284 18.754 19.000 0.063 0.000 0.986 109 A HN 0.686 nan 8.150 nan 0.000 0.505 110 D N 0.790 121.331 120.400 0.234 0.000 2.493 110 D HA 0.417 5.058 4.640 0.002 0.000 0.240 110 D C 0.293 176.752 176.300 0.265 0.000 1.142 110 D CA 1.493 55.672 54.000 0.299 0.000 0.872 110 D CB 0.795 41.718 40.800 0.206 0.000 1.173 110 D HN 0.752 nan 8.370 nan 0.000 0.467 111 A N 1.307 124.335 122.820 0.346 0.000 2.365 111 A HA 0.772 5.093 4.320 0.002 0.000 0.318 111 A C -0.549 177.215 177.584 0.301 0.000 1.091 111 A CA -0.671 51.532 52.037 0.276 0.000 0.763 111 A CB 1.546 20.694 19.000 0.247 0.000 1.248 111 A HN 0.552 nan 8.150 nan 0.000 0.442 112 A N 2.696 125.635 122.820 0.200 0.000 2.312 112 A HA 0.869 5.190 4.320 0.002 0.000 0.328 112 A C -2.647 174.985 177.584 0.080 0.000 1.158 112 A CA -1.809 50.302 52.037 0.122 0.000 0.821 112 A CB 0.520 19.586 19.000 0.110 0.000 1.170 112 A HN 0.617 nan 8.150 nan 0.000 0.490 113 P HA 0.177 nan 4.420 nan 0.000 0.287 113 P C -0.335 176.965 177.300 0.000 0.000 1.281 113 P CA 0.023 63.116 63.100 -0.012 0.000 0.781 113 P CB 0.788 32.311 31.700 -0.295 0.000 0.903 114 T N 2.947 117.536 114.554 0.059 0.000 4.282 114 T HA 0.055 4.406 4.350 0.002 0.000 0.231 114 T C 0.600 175.325 174.700 0.041 0.000 1.004 114 T CA 0.114 62.243 62.100 0.049 0.000 1.146 114 T CB -0.961 67.951 68.868 0.072 0.000 1.285 114 T HN 0.233 nan 8.240 nan 0.000 0.971 115 V N 3.745 123.655 119.914 -0.008 0.000 2.415 115 V HA 0.286 4.407 4.120 0.002 0.000 0.267 115 V C 0.176 176.243 176.094 -0.045 0.000 1.042 115 V CA 0.131 62.415 62.300 -0.027 0.000 1.000 115 V CB 0.350 32.119 31.823 -0.091 0.000 1.015 115 V HN 0.693 nan 8.190 nan 0.000 0.478 116 S N 7.206 122.892 115.700 -0.022 0.000 2.638 116 S HA 0.715 5.186 4.470 0.002 0.000 0.298 116 S C -0.446 173.967 174.600 -0.312 0.000 1.111 116 S CA -0.530 57.561 58.200 -0.182 0.000 1.027 116 S CB 1.868 65.003 63.200 -0.109 0.000 1.064 116 S HN 0.818 nan 8.310 nan 0.000 0.525 117 I N 1.707 121.933 120.570 -0.573 0.000 2.619 117 I HA 0.614 4.785 4.170 0.002 0.000 0.292 117 I C -2.100 173.596 176.117 -0.701 0.000 1.100 117 I CA -0.966 60.097 61.300 -0.395 0.000 1.043 117 I CB 1.154 39.099 38.000 -0.091 0.000 1.239 117 I HN 0.561 nan 8.210 nan 0.000 0.420 118 F N 6.731 126.594 119.950 -0.145 0.000 2.547 118 F HA 0.615 5.143 4.527 0.001 0.000 0.316 118 F C -2.461 173.130 175.800 -0.349 0.000 1.121 118 F CA -2.024 55.826 58.000 -0.250 0.000 0.911 118 F CB 1.673 40.500 39.000 -0.288 0.000 1.179 118 F HN 0.218 nan 8.300 nan 0.000 0.443 119 P HA 0.337 nan 4.420 nan 0.000 0.279 119 P C -2.642 174.455 177.300 -0.339 0.000 1.252 119 P CA -1.656 61.044 63.100 -0.667 0.000 0.811 119 P CB 0.312 31.452 31.700 -0.934 0.000 1.035 120 P HA 0.039 nan 4.420 nan 0.000 0.261 120 P C -0.078 177.126 177.300 -0.160 0.000 1.203 120 P CA 0.173 63.110 63.100 -0.273 0.000 0.767 120 P CB -0.082 31.379 31.700 -0.398 0.000 0.785 121 S N 2.033 117.654 115.700 -0.132 0.000 2.568 121 S HA 0.035 4.506 4.470 0.002 0.000 0.282 121 S C 1.365 175.929 174.600 -0.061 0.000 1.338 121 S CA -0.056 58.092 58.200 -0.087 0.000 1.045 121 S CB 0.373 63.522 63.200 -0.085 0.000 0.873 121 S HN 0.345 nan 8.310 nan 0.000 0.516 122 S N 2.824 118.502 115.700 -0.036 0.000 2.393 122 S HA -0.281 4.190 4.470 0.002 0.000 0.235 122 S C 1.709 176.296 174.600 -0.023 0.000 1.061 122 S CA 2.198 60.387 58.200 -0.018 0.000 1.129 122 S CB -0.974 62.220 63.200 -0.011 0.000 1.011 122 S HN 0.912 nan 8.310 nan 0.000 0.436 123 E N 0.817 120.999 120.200 -0.030 0.000 2.108 123 E HA -0.281 4.070 4.350 0.002 0.000 0.203 123 E C 2.229 178.808 176.600 -0.034 0.000 1.022 123 E CA 1.812 58.194 56.400 -0.030 0.000 0.823 123 E CB -0.251 29.428 29.700 -0.035 0.000 0.744 123 E HN 0.668 nan 8.360 nan 0.000 0.456 124 Q N 0.018 119.788 119.800 -0.051 0.000 2.123 124 Q HA -0.086 4.255 4.340 0.002 0.000 0.199 124 Q C 2.113 178.084 176.000 -0.048 0.000 0.966 124 Q CA 0.768 56.536 55.803 -0.059 0.000 0.845 124 Q CB 0.030 28.713 28.738 -0.091 0.000 0.907 124 Q HN 0.307 nan 8.270 nan 0.000 0.439 125 L N -0.025 121.175 121.223 -0.037 0.000 2.046 125 L HA -0.162 4.179 4.340 0.002 0.000 0.208 125 L C 2.374 179.249 176.870 0.009 0.000 1.077 125 L CA 1.478 56.317 54.840 -0.002 0.000 0.747 125 L CB -0.552 41.527 42.059 0.034 0.000 0.896 125 L HN 0.260 nan 8.230 nan 0.000 0.432 126 T N -1.142 113.412 114.554 0.001 0.000 2.881 126 T HA -0.133 4.218 4.350 0.002 0.000 0.270 126 T C 1.780 176.479 174.700 -0.001 0.000 1.068 126 T CA 1.476 63.578 62.100 0.003 0.000 1.131 126 T CB -0.055 68.811 68.868 -0.002 0.000 0.871 126 T HN 0.233 nan 8.240 nan 0.000 0.479 127 S N -0.242 115.452 115.700 -0.009 0.000 2.605 127 S HA 0.394 4.865 4.470 0.002 0.000 0.217 127 S C 1.700 176.295 174.600 -0.008 0.000 0.958 127 S CA 0.328 58.523 58.200 -0.010 0.000 0.919 127 S CB 0.197 63.387 63.200 -0.017 0.000 0.780 127 S HN 0.703 nan 8.310 nan 0.000 0.507 128 G N 1.223 110.022 108.800 -0.002 0.000 2.184 128 G HA2 -0.196 3.765 3.960 0.002 0.000 0.264 128 G HA3 -0.196 3.765 3.960 0.002 0.000 0.264 128 G C 0.319 175.216 174.900 -0.006 0.000 0.975 128 G CA -0.122 44.982 45.100 0.007 0.000 0.642 128 G HN 0.808 nan 8.290 nan 0.000 0.536 129 G N -0.885 107.896 108.800 -0.032 0.000 2.502 129 G HA2 0.826 4.787 3.960 0.002 0.000 0.305 129 G HA3 0.826 4.787 3.960 0.002 0.000 0.305 129 G C -0.181 174.654 174.900 -0.108 0.000 1.190 129 G CA -0.010 45.055 45.100 -0.059 0.000 0.933 129 G HN 1.677 nan 8.290 nan 0.000 0.503 130 A N 0.246 122.965 122.820 -0.167 0.000 2.530 130 A HA 0.659 4.980 4.320 0.002 0.000 0.279 130 A C -0.427 176.960 177.584 -0.328 0.000 1.109 130 A CA -0.442 51.397 52.037 -0.330 0.000 0.763 130 A CB 1.150 19.894 19.000 -0.426 0.000 1.257 130 A HN 0.702 nan 8.150 nan 0.000 0.424 131 S N 1.273 116.788 115.700 -0.308 0.000 2.530 131 S HA 0.583 5.054 4.470 0.002 0.000 0.322 131 S C -0.121 174.307 174.600 -0.287 0.000 1.085 131 S CA -0.504 57.538 58.200 -0.263 0.000 1.096 131 S CB 1.368 64.464 63.200 -0.173 0.000 0.988 131 S HN 0.685 nan 8.310 nan 0.000 0.466 132 V N 3.329 123.051 119.914 -0.319 0.000 2.472 132 V HA 0.608 4.729 4.120 0.002 0.000 0.290 132 V C -0.227 175.814 176.094 -0.089 0.000 1.037 132 V CA -0.691 61.469 62.300 -0.233 0.000 0.908 132 V CB 1.529 33.159 31.823 -0.320 0.000 0.985 132 V HN 0.608 nan 8.190 nan 0.000 0.454 133 V N 3.478 123.420 119.914 0.047 0.000 2.525 133 V HA 0.356 4.477 4.120 0.002 0.000 0.299 133 V C -0.521 175.638 176.094 0.108 0.000 1.034 133 V CA -0.406 61.922 62.300 0.047 0.000 0.863 133 V CB 1.807 33.515 31.823 -0.192 0.000 0.999 133 V HN 1.061 nan 8.190 nan 0.000 0.423 134 c N 6.888 125.610 118.600 0.204 0.000 2.298 134 c HA 0.705 5.276 4.570 0.002 0.000 0.323 134 c C -0.741 173.456 174.090 0.179 0.000 1.284 134 c CA -0.529 55.857 56.329 0.096 0.000 1.577 134 c CB -0.058 42.444 42.510 -0.013 0.000 2.249 134 c HN 0.664 nan 8.230 nan 0.000 0.497 135 F N 6.808 126.830 119.950 0.119 0.000 2.308 135 F HA 0.486 5.014 4.527 0.001 0.000 0.370 135 F C 0.015 175.829 175.800 0.023 0.000 1.100 135 F CA -1.036 57.025 58.000 0.100 0.000 1.108 135 F CB 0.915 40.037 39.000 0.204 0.000 1.293 135 F HN 0.353 nan 8.300 nan 0.000 0.478 136 L N 4.910 126.228 121.223 0.158 0.000 2.268 136 L HA 0.319 4.660 4.340 0.002 0.000 0.289 136 L C 0.228 177.195 176.870 0.162 0.000 1.064 136 L CA 0.138 54.995 54.840 0.027 0.000 0.824 136 L CB -0.069 41.898 42.059 -0.152 0.000 1.202 136 L HN 0.388 nan 8.230 nan 0.000 0.433 137 N N 1.953 120.759 118.700 0.177 0.000 2.335 137 N HA 0.285 5.026 4.740 0.002 0.000 0.304 137 N C -0.228 175.444 175.510 0.270 0.000 1.135 137 N CA -0.811 52.362 53.050 0.206 0.000 0.817 137 N CB 1.488 40.045 38.487 0.117 0.000 1.294 137 N HN 0.389 nan 8.380 nan 0.000 0.497 138 N N 0.153 118.962 118.700 0.181 0.000 2.686 138 N HA -0.228 4.513 4.740 0.002 0.000 0.261 138 N C -1.494 174.128 175.510 0.187 0.000 1.001 138 N CA 0.843 53.960 53.050 0.112 0.000 0.764 138 N CB -1.268 37.264 38.487 0.075 0.000 0.898 138 N HN 0.419 nan 8.380 nan 0.000 0.544 139 F N -1.779 118.224 119.950 0.087 0.000 2.620 139 F HA 0.816 5.344 4.527 0.001 0.000 0.320 139 F C -0.707 175.258 175.800 0.276 0.000 1.069 139 F CA -1.409 56.646 58.000 0.091 0.000 0.953 139 F CB 1.296 40.230 39.000 -0.110 0.000 1.322 139 F HN -0.016 nan 8.300 nan 0.000 0.479 140 Y N 1.063 121.497 120.300 0.224 0.000 2.571 140 Y HA 0.654 5.205 4.550 0.002 0.000 0.341 140 Y C -3.139 173.016 175.900 0.426 0.000 1.076 140 Y CA -2.663 55.581 58.100 0.240 0.000 1.029 140 Y CB 2.770 41.338 38.460 0.180 0.000 1.308 140 Y HN 0.442 nan 8.280 nan 0.000 0.461 141 P HA 0.154 nan 4.420 nan 0.000 0.274 141 P C -0.246 176.985 177.300 -0.114 0.000 1.231 141 P CA -0.019 62.720 63.100 -0.602 0.000 0.790 141 P CB 0.738 32.146 31.700 -0.487 0.000 0.951 142 K N 0.834 120.934 120.400 -0.500 0.000 2.259 142 K HA -0.183 4.138 4.320 0.002 0.000 0.206 142 K C -0.108 176.436 176.600 -0.094 0.000 1.044 142 K CA 1.564 57.447 56.287 -0.674 0.000 0.931 142 K CB -0.624 31.181 32.500 -1.158 0.000 0.726 142 K HN 0.397 nan 8.250 nan 0.000 0.467 143 D N 1.038 121.452 120.400 0.023 0.000 2.264 143 D HA 0.310 4.951 4.640 0.002 0.000 0.249 143 D C -0.084 176.417 176.300 0.335 0.000 1.070 143 D CA -0.264 53.808 54.000 0.120 0.000 0.912 143 D CB 1.570 42.376 40.800 0.011 0.000 1.193 143 D HN 0.088 nan 8.370 nan 0.000 0.427 144 I N 1.085 121.847 120.570 0.320 0.000 2.785 144 I HA 0.196 4.367 4.170 0.002 0.000 0.293 144 I C -1.851 174.377 176.117 0.184 0.000 1.446 144 I CA -0.485 60.946 61.300 0.219 0.000 1.028 144 I CB 2.248 40.244 38.000 -0.007 0.000 1.349 144 I HN 0.302 nan 8.210 nan 0.000 0.438 145 N N 5.370 124.124 118.700 0.090 0.000 2.417 145 N HA 0.613 5.354 4.740 0.002 0.000 0.274 145 N C -1.670 173.846 175.510 0.010 0.000 0.987 145 N CA -0.294 52.800 53.050 0.074 0.000 0.912 145 N CB 1.820 40.334 38.487 0.046 0.000 1.177 145 N HN 0.338 nan 8.380 nan 0.000 0.490 146 V N 3.218 123.140 119.914 0.014 0.000 2.513 146 V HA 0.496 4.617 4.120 0.002 0.000 0.299 146 V C -0.544 175.514 176.094 -0.061 0.000 1.035 146 V CA -0.534 61.721 62.300 -0.076 0.000 0.889 146 V CB 1.573 33.329 31.823 -0.111 0.000 0.988 146 V HN 0.633 nan 8.190 nan 0.000 0.440 147 K N 3.716 124.033 120.400 -0.138 0.000 2.397 147 K HA 0.470 4.791 4.320 0.002 0.000 0.253 147 K C -1.654 174.844 176.600 -0.170 0.000 0.932 147 K CA -0.173 56.068 56.287 -0.077 0.000 0.795 147 K CB 1.644 34.114 32.500 -0.050 0.000 1.159 147 K HN 0.618 nan 8.250 nan 0.000 0.424 148 W N 3.693 125.001 121.300 0.014 0.000 2.282 148 W HA 0.361 5.022 4.660 0.002 0.000 0.322 148 W C -0.340 176.178 176.519 -0.002 0.000 1.011 148 W CA -0.605 56.750 57.345 0.016 0.000 1.392 148 W CB 1.090 30.570 29.460 0.035 0.000 1.215 148 W HN 0.207 nan 8.180 nan 0.000 0.394 149 K N 4.190 124.696 120.400 0.176 0.000 2.211 149 K HA 0.503 4.824 4.320 0.002 0.000 0.275 149 K C -0.649 175.986 176.600 0.059 0.000 1.024 149 K CA -0.665 55.674 56.287 0.086 0.000 0.887 149 K CB 1.942 34.447 32.500 0.007 0.000 1.084 149 K HN 0.431 nan 8.250 nan 0.000 0.463 150 I N 3.396 123.941 120.570 -0.041 0.000 2.411 150 I HA 0.147 4.317 4.170 0.002 0.000 0.284 150 I C -0.727 175.209 176.117 -0.302 0.000 1.012 150 I CA -0.030 61.098 61.300 -0.288 0.000 1.119 150 I CB 0.719 38.579 38.000 -0.234 0.000 1.261 150 I HN 0.731 nan 8.210 nan 0.000 0.448 151 D N 5.176 125.366 120.400 -0.350 0.000 3.079 151 D HA -0.203 4.438 4.640 0.002 0.000 0.214 151 D C 0.952 177.186 176.300 -0.110 0.000 1.145 151 D CA 1.598 55.477 54.000 -0.202 0.000 0.958 151 D CB -1.060 39.669 40.800 -0.118 0.000 1.117 151 D HN 1.165 nan 8.370 nan 0.000 0.416 152 G N -1.303 107.439 108.800 -0.097 0.000 2.345 152 G HA2 -0.282 3.679 3.960 0.002 0.000 0.218 152 G HA3 -0.282 3.679 3.960 0.002 0.000 0.218 152 G C 0.356 175.237 174.900 -0.032 0.000 1.058 152 G CA 0.361 45.428 45.100 -0.055 0.000 0.632 152 G HN 0.560 nan 8.290 nan 0.000 0.508 153 S N 1.803 117.485 115.700 -0.030 0.000 2.510 153 S HA 0.433 4.904 4.470 0.002 0.000 0.279 153 S C 0.312 174.919 174.600 0.012 0.000 1.284 153 S CA 0.048 58.245 58.200 -0.004 0.000 1.059 153 S CB 1.533 64.736 63.200 0.005 0.000 0.901 153 S HN 0.617 nan 8.310 nan 0.000 0.491 154 E N 2.947 123.164 120.200 0.030 0.000 2.392 154 E HA 0.080 4.431 4.350 0.002 0.000 0.264 154 E C -0.064 176.581 176.600 0.076 0.000 1.024 154 E CA -0.094 56.342 56.400 0.060 0.000 0.903 154 E CB 0.563 30.295 29.700 0.052 0.000 0.963 154 E HN 0.434 nan 8.360 nan 0.000 0.432 155 R N 2.637 123.209 120.500 0.120 0.000 2.589 155 R HA 0.138 4.479 4.340 0.002 0.000 0.293 155 R C 0.434 176.813 176.300 0.132 0.000 0.963 155 R CA -0.473 55.694 56.100 0.111 0.000 0.905 155 R CB 1.262 31.623 30.300 0.100 0.000 1.144 155 R HN 0.624 nan 8.270 nan 0.000 0.459 156 Q N 0.541 120.399 119.800 0.096 0.000 2.369 156 Q HA 0.196 4.537 4.340 0.002 0.000 0.254 156 Q C -0.421 175.629 176.000 0.084 0.000 0.858 156 Q CA 0.422 56.284 55.803 0.098 0.000 0.961 156 Q CB 0.849 29.634 28.738 0.078 0.000 1.119 156 Q HN 0.463 nan 8.270 nan 0.000 0.538 157 N N -0.718 118.018 118.700 0.060 0.000 2.361 157 N HA 0.408 5.148 4.740 0.002 0.000 0.302 157 N C 0.173 175.692 175.510 0.016 0.000 1.074 157 N CA 0.807 53.882 53.050 0.043 0.000 0.850 157 N CB 1.797 40.307 38.487 0.038 0.000 1.228 157 N HN 0.262 nan 8.380 nan 0.000 0.491 158 G N 0.213 109.016 108.800 0.005 0.000 2.205 158 G HA2 -0.189 3.772 3.960 0.002 0.000 0.180 158 G HA3 -0.189 3.772 3.960 0.002 0.000 0.180 158 G C -0.120 174.750 174.900 -0.050 0.000 1.004 158 G CA -0.147 44.933 45.100 -0.034 0.000 0.670 158 G HN 0.454 nan 8.290 nan 0.000 0.496 159 V N 0.418 120.335 119.914 0.005 0.000 3.170 159 V HA 0.854 4.975 4.120 0.002 0.000 0.309 159 V C 0.382 176.518 176.094 0.071 0.000 1.071 159 V CA -0.237 62.093 62.300 0.050 0.000 1.063 159 V CB 1.737 33.644 31.823 0.140 0.000 1.123 159 V HN 0.525 nan 8.190 nan 0.000 0.464 160 L N 2.395 123.681 121.223 0.106 0.000 2.973 160 L HA 0.408 4.749 4.340 0.002 0.000 0.254 160 L C -1.025 175.918 176.870 0.122 0.000 0.947 160 L CA 0.032 54.936 54.840 0.107 0.000 1.064 160 L CB 1.538 43.639 42.059 0.071 0.000 1.534 160 L HN 0.646 nan 8.230 nan 0.000 0.504 161 N N 1.382 120.174 118.700 0.153 0.000 2.443 161 N HA 0.860 5.601 4.740 0.002 0.000 0.293 161 N C -1.222 174.383 175.510 0.159 0.000 1.159 161 N CA -0.620 52.474 53.050 0.074 0.000 0.904 161 N CB 2.195 40.690 38.487 0.013 0.000 1.214 161 N HN 0.372 nan 8.380 nan 0.000 0.513 162 S N 0.041 115.757 115.700 0.027 0.000 2.562 162 S HA 0.516 4.987 4.470 0.002 0.000 0.274 162 S C -1.826 172.853 174.600 0.131 0.000 1.160 162 S CA -0.752 57.575 58.200 0.211 0.000 0.933 162 S CB 0.466 63.746 63.200 0.134 0.000 1.100 162 S HN 0.455 nan 8.310 nan 0.000 0.468 163 W N 2.027 123.395 121.300 0.114 0.000 2.671 163 W HA 0.552 5.213 4.660 0.001 0.000 0.360 163 W C -0.267 176.309 176.519 0.095 0.000 1.128 163 W CA -0.793 56.633 57.345 0.135 0.000 1.184 163 W CB 1.984 31.544 29.460 0.167 0.000 1.415 163 W HN 0.752 nan 8.180 nan 0.000 0.604 164 T N -0.989 113.756 114.554 0.318 0.000 2.841 164 T HA 0.233 4.584 4.350 0.002 0.000 0.283 164 T C -0.778 174.002 174.700 0.135 0.000 1.000 164 T CA -0.699 61.490 62.100 0.149 0.000 0.977 164 T CB 2.424 71.316 68.868 0.041 0.000 0.979 164 T HN 0.164 nan 8.240 nan 0.000 0.446 165 D N 1.189 121.621 120.400 0.054 0.000 2.360 165 D HA 0.088 4.729 4.640 0.002 0.000 0.242 165 D C 0.341 176.440 176.300 -0.335 0.000 1.184 165 D CA -0.125 53.853 54.000 -0.038 0.000 0.930 165 D CB 0.636 41.444 40.800 0.014 0.000 1.161 165 D HN 0.551 nan 8.370 nan 0.000 0.447 166 Q N 1.191 120.572 119.800 -0.698 0.000 2.955 166 Q HA -0.160 4.181 4.340 0.002 0.000 0.361 166 Q C -0.771 175.011 176.000 -0.363 0.000 1.060 166 Q CA 0.434 55.794 55.803 -0.738 0.000 1.177 166 Q CB 0.206 28.636 28.738 -0.514 0.000 0.991 166 Q HN 0.381 nan 8.270 nan 0.000 0.414 167 D N 2.116 122.326 120.400 -0.317 0.000 2.368 167 D HA -0.037 4.604 4.640 0.002 0.000 0.268 167 D C 1.047 177.257 176.300 -0.150 0.000 1.298 167 D CA 0.707 54.595 54.000 -0.187 0.000 0.938 167 D CB 0.565 41.276 40.800 -0.148 0.000 1.101 167 D HN 0.554 nan 8.370 nan 0.000 0.509 168 S N 4.227 119.857 115.700 -0.117 0.000 2.461 168 S HA -0.376 4.095 4.470 0.002 0.000 0.266 168 S C 1.455 176.009 174.600 -0.077 0.000 1.138 168 S CA 1.849 59.998 58.200 -0.086 0.000 1.146 168 S CB -0.551 62.610 63.200 -0.064 0.000 1.042 168 S HN 0.722 nan 8.310 nan 0.000 0.448 169 K N 0.807 121.162 120.400 -0.076 0.000 2.374 169 K HA 0.188 4.509 4.320 0.002 0.000 0.202 169 K C 0.423 176.982 176.600 -0.070 0.000 1.040 169 K CA 0.774 57.023 56.287 -0.063 0.000 1.085 169 K CB 0.250 32.721 32.500 -0.047 0.000 0.873 169 K HN 0.638 nan 8.250 nan 0.000 0.539 170 D N 0.623 120.969 120.400 -0.090 0.000 2.651 170 D HA 0.035 4.676 4.640 0.002 0.000 0.280 170 D C -0.561 175.660 176.300 -0.132 0.000 1.496 170 D CA -0.025 53.921 54.000 -0.090 0.000 0.792 170 D CB 0.365 41.127 40.800 -0.064 0.000 1.144 170 D HN -0.027 nan 8.370 nan 0.000 0.470 171 S N -0.369 115.230 115.700 -0.167 0.000 3.023 171 S HA -0.242 4.229 4.470 0.002 0.000 0.318 171 S C 0.938 175.368 174.600 -0.283 0.000 1.285 171 S CA 1.774 59.830 58.200 -0.240 0.000 1.050 171 S CB -2.157 60.880 63.200 -0.271 0.000 1.161 171 S HN 0.856 nan 8.310 nan 0.000 0.702 172 T N -1.613 112.822 114.554 -0.198 0.000 2.849 172 T HA 0.716 5.067 4.350 0.002 0.000 0.276 172 T C -0.093 174.475 174.700 -0.219 0.000 0.971 172 T CA -0.635 61.406 62.100 -0.098 0.000 0.949 172 T CB 0.799 69.637 68.868 -0.050 0.000 1.093 172 T HN 0.137 nan 8.240 nan 0.000 0.545 173 Y N -0.989 119.130 120.300 -0.302 0.000 2.650 173 Y HA 0.713 5.264 4.550 0.002 0.000 0.331 173 Y C 0.432 176.048 175.900 -0.472 0.000 1.082 173 Y CA -0.886 57.004 58.100 -0.350 0.000 1.171 173 Y CB 2.371 40.605 38.460 -0.377 0.000 1.326 173 Y HN 0.848 nan 8.280 nan 0.000 0.513 174 S N 0.905 116.589 115.700 -0.027 0.000 2.547 174 S HA 0.753 5.224 4.470 0.002 0.000 0.270 174 S C -1.494 173.176 174.600 0.116 0.000 1.150 174 S CA -0.932 57.334 58.200 0.110 0.000 0.850 174 S CB 2.050 65.263 63.200 0.022 0.000 1.118 174 S HN 0.591 nan 8.310 nan 0.000 0.461 175 M N 0.393 120.026 119.600 0.055 0.000 2.465 175 M HA 0.789 5.270 4.480 0.002 0.000 0.284 175 M C -1.154 175.063 176.300 -0.138 0.000 1.212 175 M CA -0.442 54.695 55.300 -0.271 0.000 0.910 175 M CB 2.069 34.078 32.600 -0.984 0.000 1.725 175 M HN 0.526 nan 8.290 nan 0.000 0.477 176 S N 1.157 116.797 115.700 -0.101 0.000 2.532 176 S HA 0.848 5.319 4.470 0.002 0.000 0.301 176 S C -0.801 173.828 174.600 0.049 0.000 1.083 176 S CA -0.635 57.652 58.200 0.144 0.000 1.025 176 S CB 1.881 65.270 63.200 0.315 0.000 1.056 176 S HN 0.925 nan 8.310 nan 0.000 0.494 177 S N 1.278 117.071 115.700 0.155 0.000 2.659 177 S HA 0.588 5.059 4.470 0.002 0.000 0.312 177 S C -1.024 173.787 174.600 0.352 0.000 1.114 177 S CA -0.497 57.837 58.200 0.224 0.000 1.063 177 S CB 0.762 64.103 63.200 0.235 0.000 0.996 177 S HN 0.781 nan 8.310 nan 0.000 0.478 178 T N 5.958 120.637 114.554 0.209 0.000 3.042 178 T HA 0.293 4.644 4.350 0.002 0.000 0.356 178 T C -0.313 174.336 174.700 -0.085 0.000 1.233 178 T CA -0.393 61.755 62.100 0.078 0.000 1.038 178 T CB 0.302 69.197 68.868 0.044 0.000 1.089 178 T HN 0.613 nan 8.240 nan 0.000 0.531 179 L N 4.423 125.428 121.223 -0.363 0.000 2.342 179 L HA 0.347 4.688 4.340 0.002 0.000 0.285 179 L C -0.489 176.123 176.870 -0.431 0.000 1.095 179 L CA 0.211 54.674 54.840 -0.629 0.000 0.843 179 L CB 0.192 41.323 42.059 -1.545 0.000 1.201 179 L HN 0.503 nan 8.230 nan 0.000 0.445 180 T N 6.955 121.356 114.554 -0.255 0.000 2.797 180 T HA 0.616 4.967 4.350 0.002 0.000 0.279 180 T C -0.200 174.409 174.700 -0.152 0.000 0.991 180 T CA -0.413 61.569 62.100 -0.197 0.000 0.979 180 T CB 1.465 70.260 68.868 -0.123 0.000 0.943 180 T HN 0.604 nan 8.240 nan 0.000 0.444 181 L N 0.019 121.156 121.223 -0.145 0.000 2.409 181 L HA 0.845 5.186 4.340 0.002 0.000 0.255 181 L C 0.030 176.879 176.870 -0.036 0.000 1.027 181 L CA -1.217 53.586 54.840 -0.061 0.000 0.834 181 L CB 1.691 43.743 42.059 -0.011 0.000 1.426 181 L HN 0.487 nan 8.230 nan 0.000 0.411 182 T N -0.244 114.321 114.554 0.018 0.000 2.926 182 T HA 0.078 4.429 4.350 0.002 0.000 0.307 182 T C 1.085 175.840 174.700 0.091 0.000 1.059 182 T CA -0.010 62.110 62.100 0.034 0.000 1.122 182 T CB 0.672 69.564 68.868 0.040 0.000 0.972 182 T HN 0.858 nan 8.240 nan 0.000 0.545 183 K N 2.384 122.835 120.400 0.086 0.000 2.113 183 K HA -0.162 4.159 4.320 0.002 0.000 0.208 183 K C 1.364 178.087 176.600 0.204 0.000 1.047 183 K CA 2.174 58.569 56.287 0.181 0.000 0.928 183 K CB -0.298 32.278 32.500 0.126 0.000 0.716 183 K HN 0.735 nan 8.250 nan 0.000 0.446 184 D N 0.177 120.650 120.400 0.121 0.000 2.149 184 D HA -0.152 4.489 4.640 0.002 0.000 0.201 184 D C 1.850 178.214 176.300 0.108 0.000 0.972 184 D CA 0.837 54.889 54.000 0.087 0.000 0.835 184 D CB -0.002 40.827 40.800 0.048 0.000 0.966 184 D HN 0.261 nan 8.370 nan 0.000 0.476 185 E N 0.437 120.723 120.200 0.143 0.000 2.110 185 E HA -0.193 4.158 4.350 0.002 0.000 0.193 185 E C 1.897 178.720 176.600 0.373 0.000 0.988 185 E CA 0.714 57.229 56.400 0.191 0.000 0.804 185 E CB -0.373 29.435 29.700 0.180 0.000 0.745 185 E HN 0.304 nan 8.360 nan 0.000 0.458 186 Y N 1.404 121.831 120.300 0.210 0.000 2.060 186 Y HA -0.060 4.491 4.550 0.001 0.000 0.276 186 Y C 1.534 177.653 175.900 0.365 0.000 1.127 186 Y CA 2.077 60.346 58.100 0.281 0.000 1.104 186 Y CB -0.457 38.048 38.460 0.075 0.000 0.983 186 Y HN 0.048 nan 8.280 nan 0.000 0.483 187 E N 0.195 120.383 120.200 -0.021 0.000 2.505 187 E HA -0.084 4.267 4.350 0.002 0.000 0.197 187 E C 1.928 178.501 176.600 -0.044 0.000 1.111 187 E CA -0.096 56.219 56.400 -0.141 0.000 0.887 187 E CB -0.074 29.568 29.700 -0.097 0.000 0.913 187 E HN 0.377 nan 8.360 nan 0.000 0.517 188 R N 0.226 120.710 120.500 -0.025 0.000 2.153 188 R HA -0.020 4.321 4.340 0.002 0.000 0.218 188 R C 0.498 176.670 176.300 -0.214 0.000 1.072 188 R CA 0.765 56.740 56.100 -0.208 0.000 0.990 188 R CB 0.248 30.313 30.300 -0.392 0.000 0.889 188 R HN 0.348 nan 8.270 nan 0.000 0.452 189 H N -2.772 116.271 119.070 -0.045 0.000 2.946 189 H HA 0.314 4.871 4.556 0.001 0.000 0.365 189 H C -1.026 174.236 175.328 -0.111 0.000 1.197 189 H CA -1.327 54.656 56.048 -0.108 0.000 1.131 189 H CB 0.970 30.620 29.762 -0.187 0.000 1.849 189 H HN -0.104 nan 8.280 nan 0.000 0.555 190 N N 0.499 119.190 118.700 -0.015 0.000 2.530 190 N HA 0.093 4.834 4.740 0.002 0.000 0.283 190 N C -0.782 174.560 175.510 -0.281 0.000 1.238 190 N CA 0.526 53.536 53.050 -0.065 0.000 0.971 190 N CB 1.504 39.965 38.487 -0.043 0.000 1.195 190 N HN 0.913 nan 8.380 nan 0.000 0.583 191 S N -0.333 115.210 115.700 -0.262 0.000 3.459 191 S HA -0.206 4.265 4.470 0.002 0.000 0.622 191 S C -1.350 172.884 174.600 -0.610 0.000 0.790 191 S CA 0.211 58.192 58.200 -0.364 0.000 1.329 191 S CB -2.468 60.588 63.200 -0.240 0.000 1.315 191 S HN 0.500 nan 8.310 nan 0.000 0.683 192 Y N 1.156 121.166 120.300 -0.483 0.000 2.346 192 Y HA 0.709 5.260 4.550 0.001 0.000 0.332 192 Y C 0.615 176.456 175.900 -0.098 0.000 0.985 192 Y CA -0.308 57.622 58.100 -0.283 0.000 1.112 192 Y CB 2.660 40.898 38.460 -0.370 0.000 1.170 192 Y HN 0.856 nan 8.280 nan 0.000 0.447 193 T N 2.794 117.454 114.554 0.176 0.000 2.916 193 T HA 0.405 4.756 4.350 0.002 0.000 0.298 193 T C -1.290 173.330 174.700 -0.133 0.000 1.031 193 T CA -0.441 61.690 62.100 0.051 0.000 0.993 193 T CB 0.732 69.578 68.868 -0.037 0.000 1.045 193 T HN 0.804 nan 8.240 nan 0.000 0.454 194 c N 4.344 122.724 118.600 -0.368 0.000 2.388 194 c HA 0.674 5.245 4.570 0.002 0.000 0.362 194 c C -0.156 173.696 174.090 -0.396 0.000 1.266 194 c CA -0.281 55.611 56.329 -0.727 0.000 2.028 194 c CB -0.248 41.842 42.510 -0.700 0.000 2.440 194 c HN 0.904 nan 8.230 nan 0.000 0.547 195 E N 3.305 123.274 120.200 -0.385 0.000 2.216 195 E HA 0.507 4.858 4.350 0.002 0.000 0.260 195 E C -0.970 175.511 176.600 -0.197 0.000 0.880 195 E CA -0.169 56.095 56.400 -0.226 0.000 0.765 195 E CB 1.809 31.416 29.700 -0.156 0.000 1.174 195 E HN 0.792 nan 8.360 nan 0.000 0.417 196 A N 2.777 125.500 122.820 -0.161 0.000 2.394 196 A HA 0.319 4.640 4.320 0.002 0.000 0.333 196 A C 0.082 177.618 177.584 -0.080 0.000 1.397 196 A CA -0.702 51.248 52.037 -0.144 0.000 0.884 196 A CB 0.158 19.045 19.000 -0.189 0.000 1.147 196 A HN 0.466 nan 8.150 nan 0.000 0.505 197 T N 0.343 114.870 114.554 -0.046 0.000 2.728 197 T HA 0.510 4.861 4.350 0.002 0.000 0.296 197 T C -0.329 174.397 174.700 0.042 0.000 0.940 197 T CA -0.346 61.748 62.100 -0.010 0.000 1.013 197 T CB 0.373 69.233 68.868 -0.013 0.000 0.912 197 T HN 0.671 nan 8.240 nan 0.000 0.484 198 H N 2.418 121.446 119.070 -0.071 0.000 2.821 198 H HA 0.364 4.921 4.556 0.002 0.000 0.373 198 H C 0.764 176.076 175.328 -0.028 0.000 1.165 198 H CA -0.826 55.186 56.048 -0.061 0.000 1.154 198 H CB 2.077 31.776 29.762 -0.106 0.000 1.765 198 H HN 0.655 nan 8.280 nan 0.000 0.549 199 K N 0.444 120.393 120.400 -0.751 0.000 2.044 199 K HA -0.213 4.108 4.320 0.002 0.000 0.224 199 K C 1.505 177.933 176.600 -0.288 0.000 1.056 199 K CA 2.967 58.957 56.287 -0.495 0.000 0.962 199 K CB -0.526 31.649 32.500 -0.542 0.000 0.730 199 K HN 0.739 nan 8.250 nan 0.000 0.453 200 T N -1.603 112.782 114.554 -0.283 0.000 3.320 200 T HA 0.001 4.352 4.350 0.002 0.000 0.262 200 T C 0.423 175.148 174.700 0.043 0.000 1.187 200 T CA 0.211 62.313 62.100 0.004 0.000 1.038 200 T CB -0.008 68.978 68.868 0.197 0.000 0.939 200 T HN 0.036 nan 8.240 nan 0.000 0.550 201 S N 0.125 115.831 115.700 0.009 0.000 2.572 201 S HA 0.458 4.929 4.470 0.002 0.000 0.274 201 S C 1.228 175.827 174.600 -0.003 0.000 1.150 201 S CA -0.092 58.118 58.200 0.016 0.000 0.944 201 S CB 1.615 64.836 63.200 0.035 0.000 1.071 201 S HN 0.504 nan 8.310 nan 0.000 0.479 202 T N 2.284 116.837 114.554 -0.001 0.000 2.564 202 T HA -0.115 4.236 4.350 0.002 0.000 0.264 202 T C 0.924 175.618 174.700 -0.010 0.000 1.100 202 T CA 1.904 64.001 62.100 -0.006 0.000 1.171 202 T CB -0.924 67.942 68.868 -0.003 0.000 0.863 202 T HN 0.936 nan 8.240 nan 0.000 0.430 203 S N 1.321 117.015 115.700 -0.009 0.000 2.715 203 S HA 0.731 5.202 4.470 0.002 0.000 0.307 203 S C -3.053 171.537 174.600 -0.016 0.000 1.119 203 S CA -1.860 56.332 58.200 -0.014 0.000 0.937 203 S CB 1.439 64.630 63.200 -0.014 0.000 1.150 203 S HN 0.261 nan 8.310 nan 0.000 0.521 204 P HA 0.278 nan 4.420 nan 0.000 0.271 204 P C -0.961 176.315 177.300 -0.039 0.000 1.238 204 P CA -0.203 62.877 63.100 -0.034 0.000 0.794 204 P CB 0.219 31.893 31.700 -0.043 0.000 0.959 205 I N 0.520 121.056 120.570 -0.056 0.000 2.355 205 I HA 0.258 4.429 4.170 0.002 0.000 0.288 205 I C -0.224 175.838 176.117 -0.091 0.000 0.999 205 I CA -0.787 60.474 61.300 -0.066 0.000 1.163 205 I CB 1.249 39.204 38.000 -0.074 0.000 1.316 205 I HN 0.029 nan 8.210 nan 0.000 0.454 206 V N 3.905 123.771 119.914 -0.080 0.000 2.815 206 V HA 0.731 4.852 4.120 0.002 0.000 0.314 206 V C -0.447 175.595 176.094 -0.088 0.000 1.064 206 V CA -0.808 61.436 62.300 -0.094 0.000 0.952 206 V CB 2.139 33.919 31.823 -0.072 0.000 1.020 206 V HN 0.510 nan 8.190 nan 0.000 0.439 207 K N 1.830 122.170 120.400 -0.100 0.000 2.535 207 K HA 0.749 5.070 4.320 0.002 0.000 0.251 207 K C -1.033 175.551 176.600 -0.028 0.000 0.942 207 K CA -0.199 56.047 56.287 -0.069 0.000 0.798 207 K CB 2.307 34.750 32.500 -0.096 0.000 1.267 207 K HN 1.208 nan 8.250 nan 0.000 0.434 208 S N 0.915 116.628 115.700 0.021 0.000 2.596 208 S HA 0.823 5.294 4.470 0.002 0.000 0.270 208 S C -0.954 173.745 174.600 0.166 0.000 1.155 208 S CA -1.010 57.234 58.200 0.074 0.000 0.827 208 S CB 1.458 64.654 63.200 -0.007 0.000 1.130 208 S HN 0.466 nan 8.310 nan 0.000 0.467 209 F N -0.530 119.470 119.950 0.083 0.000 2.588 209 F HA 0.843 5.371 4.527 0.002 0.000 0.310 209 F C -1.615 174.265 175.800 0.133 0.000 1.082 209 F CA -1.093 56.958 58.000 0.086 0.000 0.929 209 F CB 1.190 40.241 39.000 0.085 0.000 1.254 209 F HN 0.517 nan 8.300 nan 0.000 0.455 210 N N 3.057 121.832 118.700 0.125 0.000 2.511 210 N HA 0.298 5.039 4.740 0.002 0.000 0.249 210 N C -0.299 175.312 175.510 0.168 0.000 0.971 210 N CA -0.928 52.126 53.050 0.006 0.000 0.938 210 N CB 1.245 39.743 38.487 0.019 0.000 1.131 210 N HN 0.553 nan 8.380 nan 0.000 0.505 211 R N 0.000 120.605 120.500 0.175 0.000 2.786 211 R HA 0.000 4.341 4.340 0.002 0.000 0.208 211 R CA 0.000 56.284 56.100 0.307 0.000 0.921 211 R CB 0.000 30.431 30.300 0.219 0.000 0.687 211 R HN 0.000 nan 8.270 nan 0.000 0.535