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 3h7y_1_A DATA FIRST_RESID 6 DATA SEQUENCE DMQELYFPTP KLIEWENGVR QYSTVRGDTE VLMSYVPPHT NVEPHQHKEV DATA SEQUENCE QIGMVVSGEL MMTVGDVTRK MTALESAYIA PPHVPHGARN DTDQEVIAID DATA SEQUENCE IKRLKADETY TSPEDYFLDI FKTRDLLPGM EVTFFVEDWV EIMLAKIPGN DATA SEQUENCE GGEMPFHKHR NEQIGICIGG GYDMTVEGCT VEMKFGTAYF CEPREDHGAI DATA SEQUENCE NRSEKESKSI NIFFPPRYNR 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 6 D HA 0.000 nan 4.640 nan 0.000 0.175 6 D C 0.000 176.330 176.300 0.050 0.000 2.045 6 D CA 0.000 54.034 54.000 0.057 0.000 0.868 6 D CB 0.000 40.828 40.800 0.046 0.000 0.688 7 M N 1.534 121.177 119.600 0.072 0.000 2.549 7 M HA 0.233 4.713 4.480 0.000 0.000 0.273 7 M C 1.356 177.630 176.300 -0.044 0.000 1.213 7 M CA 0.058 55.345 55.300 -0.021 0.000 0.976 7 M CB 0.715 33.281 32.600 -0.057 0.000 1.457 7 M HN 0.112 nan 8.290 nan 0.000 0.485 8 Q N 1.361 121.244 119.800 0.137 0.000 2.181 8 Q HA -0.252 4.088 4.340 0.000 0.000 0.205 8 Q C 1.709 177.824 176.000 0.191 0.000 0.980 8 Q CA 1.912 57.891 55.803 0.293 0.000 0.862 8 Q CB 0.157 29.052 28.738 0.262 0.000 0.905 8 Q HN 0.448 nan 8.270 nan 0.000 0.429 9 E N 0.019 120.248 120.200 0.050 0.000 2.265 9 E HA -0.170 4.180 4.350 0.000 0.000 0.196 9 E C 1.610 178.151 176.600 -0.098 0.000 0.996 9 E CA 0.668 57.073 56.400 0.009 0.000 0.832 9 E CB -0.194 29.494 29.700 -0.019 0.000 0.756 9 E HN 0.411 nan 8.360 nan 0.000 0.491 10 L N -0.494 120.569 121.223 -0.267 0.000 2.044 10 L HA -0.100 4.240 4.340 0.000 0.000 0.205 10 L C 1.658 178.293 176.870 -0.391 0.000 1.075 10 L CA 1.712 56.285 54.840 -0.445 0.000 0.747 10 L CB -0.592 41.010 42.059 -0.762 0.000 0.903 10 L HN 0.252 nan 8.230 nan 0.000 0.435 11 Y N -2.431 117.845 120.300 -0.039 0.000 2.397 11 Y HA 0.102 4.652 4.550 -0.000 0.000 0.292 11 Y C 0.654 176.358 175.900 -0.325 0.000 1.115 11 Y CA -0.108 57.866 58.100 -0.210 0.000 1.208 11 Y CB -0.273 37.961 38.460 -0.377 0.000 1.046 11 Y HN -0.047 nan 8.280 nan 0.000 0.552 12 F N 1.345 121.452 119.950 0.263 0.000 2.449 12 F HA 0.451 4.978 4.527 -0.000 0.000 0.344 12 F C -2.651 173.223 175.800 0.122 0.000 1.180 12 F CA -3.268 54.865 58.000 0.223 0.000 1.209 12 F CB 0.384 39.490 39.000 0.177 0.000 1.440 12 F HN -0.227 nan 8.300 nan 0.000 0.526 13 P HA 0.058 nan 4.420 nan 0.000 0.268 13 P C 0.026 177.394 177.300 0.112 0.000 1.205 13 P CA 0.085 63.224 63.100 0.066 0.000 0.771 13 P CB 0.592 32.242 31.700 -0.082 0.000 0.858 14 T N 5.869 120.467 114.554 0.074 0.000 2.817 14 T HA 0.208 4.558 4.350 0.000 0.000 0.295 14 T C -1.845 172.904 174.700 0.081 0.000 0.958 14 T CA -0.749 61.397 62.100 0.078 0.000 1.157 14 T CB -0.480 68.419 68.868 0.053 0.000 0.898 14 T HN 0.362 nan 8.240 nan 0.000 0.536 15 P HA 0.308 nan 4.420 nan 0.000 0.274 15 P C -0.577 176.806 177.300 0.139 0.000 1.231 15 P CA -0.608 62.582 63.100 0.150 0.000 0.790 15 P CB 0.962 32.791 31.700 0.215 0.000 0.951 16 K N 1.163 121.636 120.400 0.122 0.000 2.164 16 K HA 0.472 4.792 4.320 0.000 0.000 0.258 16 K C -0.349 176.293 176.600 0.070 0.000 0.951 16 K CA -1.024 55.313 56.287 0.084 0.000 0.844 16 K CB 1.194 33.721 32.500 0.045 0.000 1.099 16 K HN 0.307 nan 8.250 nan 0.000 0.435 17 L N 3.744 124.977 121.223 0.017 0.000 2.292 17 L HA 0.440 4.780 4.340 0.000 0.000 0.284 17 L C -1.092 175.725 176.870 -0.089 0.000 1.065 17 L CA -0.004 54.750 54.840 -0.143 0.000 0.806 17 L CB 0.554 42.545 42.059 -0.114 0.000 1.175 17 L HN 0.513 nan 8.230 nan 0.000 0.431 18 I N 4.788 125.296 120.570 -0.103 0.000 2.362 18 I HA 0.409 4.579 4.170 0.000 0.000 0.289 18 I C -0.386 175.799 176.117 0.114 0.000 0.994 18 I CA -0.405 60.927 61.300 0.053 0.000 1.158 18 I CB 1.595 39.694 38.000 0.166 0.000 1.315 18 I HN 0.643 nan 8.210 nan 0.000 0.451 19 E N 6.429 126.721 120.200 0.152 0.000 2.145 19 E HA 0.291 4.641 4.350 0.000 0.000 0.262 19 E C -1.440 175.351 176.600 0.319 0.000 0.883 19 E CA -0.706 55.800 56.400 0.176 0.000 0.748 19 E CB 1.066 30.801 29.700 0.059 0.000 1.140 19 E HN 0.353 nan 8.360 nan 0.000 0.417 20 W N 2.066 123.355 121.300 -0.019 0.000 2.213 20 W HA 0.253 4.913 4.660 -0.000 0.000 0.356 20 W C 1.296 177.814 176.519 -0.002 0.000 1.273 20 W CA -0.546 56.797 57.345 -0.005 0.000 1.391 20 W CB 0.234 29.697 29.460 0.006 0.000 1.187 20 W HN 0.614 nan 8.180 nan 0.000 0.649 21 E N 0.619 120.968 120.200 0.248 0.000 2.216 21 E HA -0.169 4.181 4.350 0.000 0.000 0.192 21 E C 1.467 178.152 176.600 0.141 0.000 0.988 21 E CA 0.886 57.371 56.400 0.142 0.000 0.834 21 E CB -0.038 29.713 29.700 0.085 0.000 0.772 21 E HN 0.386 nan 8.360 nan 0.000 0.479 22 N N 0.077 118.896 118.700 0.199 0.000 2.461 22 N HA -0.027 4.713 4.740 0.000 0.000 0.188 22 N C 1.172 176.733 175.510 0.086 0.000 1.134 22 N CA 1.051 54.185 53.050 0.141 0.000 0.878 22 N CB 0.600 39.190 38.487 0.171 0.000 0.972 22 N HN 0.187 nan 8.380 nan 0.000 0.456 23 G N -1.104 107.746 108.800 0.084 0.000 2.213 23 G HA2 -0.246 3.714 3.960 0.000 0.000 0.226 23 G HA3 -0.246 3.714 3.960 0.000 0.000 0.226 23 G C -0.249 174.619 174.900 -0.054 0.000 0.992 23 G CA 0.051 45.164 45.100 0.022 0.000 0.632 23 G HN 0.297 nan 8.290 nan 0.000 0.511 24 V N 1.734 121.545 119.914 -0.172 0.000 2.673 24 V HA 0.440 4.560 4.120 0.000 0.000 0.303 24 V C 0.921 176.792 176.094 -0.371 0.000 1.046 24 V CA 0.486 62.522 62.300 -0.440 0.000 1.126 24 V CB 0.944 32.092 31.823 -1.126 0.000 0.934 24 V HN 0.448 nan 8.190 nan 0.000 0.487 25 R N 4.069 124.434 120.500 -0.224 0.000 2.621 25 R HA 0.659 4.999 4.340 0.000 0.000 0.292 25 R C -1.106 175.132 176.300 -0.104 0.000 0.969 25 R CA -0.714 55.291 56.100 -0.158 0.000 0.887 25 R CB 2.247 32.459 30.300 -0.147 0.000 1.180 25 R HN 0.710 nan 8.270 nan 0.000 0.450 26 Q N 1.925 121.616 119.800 -0.183 0.000 2.372 26 Q HA 0.372 4.712 4.340 0.000 0.000 0.273 26 Q C -1.506 174.331 176.000 -0.271 0.000 1.078 26 Q CA -0.828 54.939 55.803 -0.060 0.000 0.806 26 Q CB 2.798 31.587 28.738 0.085 0.000 1.332 26 Q HN 0.490 nan 8.270 nan 0.000 0.435 27 Y N 0.409 120.807 120.300 0.163 0.000 2.334 27 Y HA 0.352 4.902 4.550 -0.000 0.000 0.336 27 Y C 0.085 176.053 175.900 0.114 0.000 0.960 27 Y CA -0.542 57.638 58.100 0.133 0.000 1.164 27 Y CB 2.092 40.639 38.460 0.145 0.000 1.155 27 Y HN 0.425 nan 8.280 nan 0.000 0.478 28 S N 3.070 118.884 115.700 0.190 0.000 2.429 28 S HA 0.582 5.052 4.470 0.000 0.000 0.302 28 S C -0.377 174.304 174.600 0.136 0.000 1.115 28 S CA -0.546 57.738 58.200 0.141 0.000 1.095 28 S CB 0.041 63.294 63.200 0.088 0.000 0.987 28 S HN 0.699 nan 8.310 nan 0.000 0.474 29 T N 1.558 116.205 114.554 0.154 0.000 2.841 29 T HA 0.764 5.114 4.350 0.000 0.000 0.283 29 T C -0.758 173.976 174.700 0.058 0.000 1.000 29 T CA -0.720 61.464 62.100 0.139 0.000 0.977 29 T CB 1.366 70.398 68.868 0.273 0.000 0.979 29 T HN 0.374 nan 8.240 nan 0.000 0.446 30 V N 2.651 122.451 119.914 -0.190 0.000 2.709 30 V HA 0.708 4.828 4.120 0.000 0.000 0.308 30 V C -0.346 175.336 176.094 -0.687 0.000 1.062 30 V CA -0.958 61.133 62.300 -0.348 0.000 0.901 30 V CB 2.092 33.812 31.823 -0.172 0.000 1.003 30 V HN 1.010 nan 8.190 nan 0.000 0.425 31 R N 2.489 122.455 120.500 -0.890 0.000 2.502 31 R HA 0.590 4.930 4.340 0.000 0.000 0.298 31 R C 0.788 176.914 176.300 -0.291 0.000 1.018 31 R CA 0.573 56.298 56.100 -0.625 0.000 0.899 31 R CB 1.543 31.371 30.300 -0.787 0.000 1.181 31 R HN 1.110 nan 8.270 nan 0.000 0.444 32 G N 3.741 112.427 108.800 -0.191 0.000 2.672 32 G HA2 -0.386 3.574 3.960 0.000 0.000 0.332 32 G HA3 -0.386 3.574 3.960 0.000 0.000 0.332 32 G C 0.225 175.071 174.900 -0.090 0.000 1.213 32 G CA 0.703 45.737 45.100 -0.110 0.000 0.980 32 G HN 0.717 nan 8.290 nan 0.000 0.548 33 D N 1.823 122.184 120.400 -0.064 0.000 2.328 33 D HA 0.271 4.911 4.640 0.000 0.000 0.221 33 D C 0.602 176.865 176.300 -0.061 0.000 1.072 33 D CA 1.162 55.125 54.000 -0.061 0.000 0.850 33 D CB 0.255 41.022 40.800 -0.055 0.000 0.922 33 D HN 0.331 nan 8.370 nan 0.000 0.516 34 T N 0.222 114.758 114.554 -0.029 0.000 2.916 34 T HA 0.338 4.688 4.350 0.000 0.000 0.298 34 T C -0.635 174.131 174.700 0.109 0.000 1.031 34 T CA -0.756 61.370 62.100 0.043 0.000 0.993 34 T CB 2.976 71.924 68.868 0.132 0.000 1.045 34 T HN -0.091 nan 8.240 nan 0.000 0.454 35 E N 2.180 122.441 120.200 0.101 0.000 2.234 35 E HA 0.614 4.964 4.350 0.000 0.000 0.266 35 E C -1.477 175.220 176.600 0.162 0.000 0.877 35 E CA -0.734 55.740 56.400 0.124 0.000 0.758 35 E CB 1.449 31.168 29.700 0.030 0.000 1.170 35 E HN 0.321 nan 8.360 nan 0.000 0.415 36 V N 5.639 125.694 119.914 0.236 0.000 2.435 36 V HA 0.410 4.530 4.120 0.000 0.000 0.290 36 V C -0.329 175.837 176.094 0.120 0.000 1.030 36 V CA -0.615 61.764 62.300 0.131 0.000 0.881 36 V CB 1.302 33.170 31.823 0.075 0.000 0.983 36 V HN 0.650 nan 8.190 nan 0.000 0.445 37 L N 5.359 126.635 121.223 0.089 0.000 2.376 37 L HA 0.601 4.942 4.340 0.000 0.000 0.275 37 L C -0.345 176.583 176.870 0.097 0.000 0.987 37 L CA -0.240 54.670 54.840 0.115 0.000 0.828 37 L CB 1.770 43.905 42.059 0.126 0.000 1.249 37 L HN 0.657 nan 8.230 nan 0.000 0.409 38 M N 3.175 122.861 119.600 0.142 0.000 2.113 38 M HA 0.456 4.936 4.480 0.000 0.000 0.352 38 M C -0.954 175.460 176.300 0.189 0.000 1.170 38 M CA 0.157 55.528 55.300 0.118 0.000 1.053 38 M CB 1.003 33.679 32.600 0.127 0.000 1.601 38 M HN 0.506 nan 8.290 nan 0.000 0.459 39 S N 4.418 120.151 115.700 0.055 0.000 2.454 39 S HA 0.509 4.979 4.470 0.000 0.000 0.306 39 S C -1.507 173.062 174.600 -0.051 0.000 1.100 39 S CA -0.418 57.812 58.200 0.051 0.000 1.087 39 S CB 0.855 64.043 63.200 -0.020 0.000 1.019 39 S HN 0.646 nan 8.310 nan 0.000 0.480 40 Y N 1.433 121.732 120.300 -0.002 0.000 2.369 40 Y HA 0.453 5.003 4.550 -0.000 0.000 0.337 40 Y C -0.189 175.651 175.900 -0.099 0.000 0.961 40 Y CA -0.858 57.240 58.100 -0.004 0.000 1.186 40 Y CB 0.903 39.394 38.460 0.052 0.000 1.139 40 Y HN 0.294 nan 8.280 nan 0.000 0.494 41 V N 6.416 126.327 119.914 -0.005 0.000 2.347 41 V HA 0.345 4.465 4.120 0.000 0.000 0.280 41 V C -2.116 173.956 176.094 -0.038 0.000 1.021 41 V CA -2.346 59.909 62.300 -0.076 0.000 0.847 41 V CB 1.204 32.963 31.823 -0.107 0.000 0.990 41 V HN 0.550 nan 8.190 nan 0.000 0.444 42 P HA 0.239 nan 4.420 nan 0.000 0.272 42 P C -2.740 174.534 177.300 -0.044 0.000 1.230 42 P CA -1.791 61.299 63.100 -0.018 0.000 0.788 42 P CB -0.148 31.551 31.700 -0.003 0.000 0.949 43 P HA -0.127 nan 4.420 nan 0.000 0.266 43 P C 0.091 177.328 177.300 -0.105 0.000 1.180 43 P CA 1.038 64.028 63.100 -0.183 0.000 0.765 43 P CB -0.510 31.121 31.700 -0.116 0.000 0.806 44 H N -1.396 117.672 119.070 -0.003 0.000 2.626 44 H HA -0.141 4.415 4.556 0.000 0.000 0.317 44 H C -0.401 174.926 175.328 -0.001 0.000 1.140 44 H CA 0.924 56.971 56.048 -0.002 0.000 1.134 44 H CB -2.342 27.421 29.762 0.001 0.000 1.486 44 H HN 0.321 nan 8.280 nan 0.000 0.417 45 T N 1.743 116.324 114.554 0.044 0.000 2.841 45 T HA 0.289 4.639 4.350 0.000 0.000 0.283 45 T C 0.616 175.324 174.700 0.013 0.000 1.000 45 T CA -0.916 61.202 62.100 0.030 0.000 0.977 45 T CB 1.774 70.642 68.868 -0.001 0.000 0.979 45 T HN 0.197 nan 8.240 nan 0.000 0.446 46 N N 1.588 120.305 118.700 0.030 0.000 2.479 46 N HA 0.413 5.153 4.740 0.000 0.000 0.285 46 N C -0.799 174.735 175.510 0.039 0.000 1.075 46 N CA -0.395 52.671 53.050 0.027 0.000 0.967 46 N CB 1.643 40.152 38.487 0.037 0.000 1.137 46 N HN 0.282 nan 8.380 nan 0.000 0.472 47 V N 2.648 122.574 119.914 0.021 0.000 2.311 47 V HA 0.108 4.228 4.120 0.000 0.000 0.275 47 V C 0.401 176.523 176.094 0.046 0.000 1.022 47 V CA -0.794 61.546 62.300 0.066 0.000 0.830 47 V CB 0.829 32.651 31.823 -0.002 0.000 1.012 47 V HN 0.457 nan 8.190 nan 0.000 0.452 48 E N 6.615 126.871 120.200 0.093 0.000 2.452 48 E HA 0.108 4.458 4.350 0.000 0.000 0.261 48 E C -2.083 174.467 176.600 -0.084 0.000 0.987 48 E CA -1.206 55.205 56.400 0.017 0.000 0.926 48 E CB 0.521 30.243 29.700 0.038 0.000 0.934 48 E HN 0.440 nan 8.360 nan 0.000 0.452 49 P HA 0.041 nan 4.420 nan 0.000 0.269 49 P C -0.286 176.906 177.300 -0.180 0.000 1.215 49 P CA 0.502 63.484 63.100 -0.198 0.000 0.780 49 P CB 0.645 32.279 31.700 -0.109 0.000 0.898 50 H N -0.687 118.214 119.070 -0.282 0.000 2.984 50 H HA 0.596 5.152 4.556 0.000 0.000 0.277 50 H C -1.280 173.815 175.328 -0.388 0.000 1.502 50 H CA -1.019 54.878 56.048 -0.251 0.000 1.195 50 H CB 1.522 31.195 29.762 -0.148 0.000 1.866 50 H HN 0.505 nan 8.280 nan 0.000 0.594 51 Q N 0.406 120.183 119.800 -0.038 0.000 2.482 51 Q HA 0.510 4.850 4.340 0.000 0.000 0.286 51 Q C -1.853 174.004 176.000 -0.239 0.000 1.007 51 Q CA -1.014 54.674 55.803 -0.192 0.000 0.801 51 Q CB 3.266 31.988 28.738 -0.027 0.000 1.455 51 Q HN 0.928 nan 8.270 nan 0.000 0.398 52 H N -1.610 117.458 119.070 -0.004 0.000 2.967 52 H HA 0.276 4.832 4.556 0.000 0.000 0.318 52 H C -0.409 174.726 175.328 -0.322 0.000 1.375 52 H CA -0.806 55.175 56.048 -0.111 0.000 1.132 52 H CB 0.738 30.413 29.762 -0.145 0.000 1.848 52 H HN 0.759 nan 8.280 nan 0.000 0.524 53 K N -0.169 120.142 120.400 -0.148 0.000 2.217 53 K HA -0.001 4.319 4.320 0.000 0.000 0.202 53 K C -0.487 176.004 176.600 -0.181 0.000 1.051 53 K CA 0.995 57.068 56.287 -0.357 0.000 0.952 53 K CB -0.040 32.422 32.500 -0.064 0.000 0.736 53 K HN 0.463 nan 8.250 nan 0.000 0.453 54 E N 1.866 122.035 120.200 -0.053 0.000 2.373 54 E HA 0.091 4.441 4.350 0.000 0.000 0.267 54 E C -0.542 175.995 176.600 -0.105 0.000 1.032 54 E CA -0.287 56.044 56.400 -0.115 0.000 0.889 54 E CB 1.454 31.042 29.700 -0.186 0.000 0.984 54 E HN 0.050 nan 8.360 nan 0.000 0.425 55 V N 2.466 122.150 119.914 -0.383 0.000 3.051 55 V HA 0.089 4.209 4.120 0.000 0.000 0.306 55 V C -0.434 175.547 176.094 -0.188 0.000 1.083 55 V CA 0.174 62.209 62.300 -0.442 0.000 1.104 55 V CB 1.322 32.466 31.823 -1.132 0.000 1.027 55 V HN 0.723 nan 8.190 nan 0.000 0.483 56 Q N 4.214 123.958 119.800 -0.093 0.000 2.285 56 Q HA 0.601 4.941 4.340 0.000 0.000 0.269 56 Q C -1.673 174.258 176.000 -0.114 0.000 1.030 56 Q CA -0.597 55.184 55.803 -0.036 0.000 0.788 56 Q CB 1.853 30.625 28.738 0.058 0.000 1.266 56 Q HN 0.771 nan 8.270 nan 0.000 0.438 57 I N 2.373 122.835 120.570 -0.179 0.000 2.433 57 I HA 0.782 4.952 4.170 0.000 0.000 0.292 57 I C 0.187 175.931 176.117 -0.621 0.000 1.001 57 I CA -0.739 60.323 61.300 -0.397 0.000 1.119 57 I CB 2.239 40.143 38.000 -0.160 0.000 1.289 57 I HN 0.681 nan 8.210 nan 0.000 0.438 58 G N 5.357 113.424 108.800 -1.222 0.000 2.694 58 G HA2 0.818 4.778 3.960 0.000 0.000 0.290 58 G HA3 0.818 4.778 3.960 0.000 0.000 0.290 58 G C -1.597 173.067 174.900 -0.393 0.000 1.386 58 G CA -0.618 44.029 45.100 -0.754 0.000 0.872 58 G HN 0.530 nan 8.290 nan 0.000 0.475 59 M N 0.699 120.238 119.600 -0.102 0.000 2.471 59 M HA 0.498 4.978 4.480 0.000 0.000 0.284 59 M C -1.547 174.751 176.300 -0.005 0.000 1.203 59 M CA -0.672 54.582 55.300 -0.076 0.000 0.915 59 M CB 2.169 34.631 32.600 -0.230 0.000 1.734 59 M HN 0.374 nan 8.290 nan 0.000 0.485 60 V N 4.173 124.096 119.914 0.015 0.000 2.530 60 V HA 0.197 4.317 4.120 0.000 0.000 0.282 60 V C 0.611 176.699 176.094 -0.010 0.000 1.048 60 V CA -0.202 62.105 62.300 0.011 0.000 0.997 60 V CB 1.279 33.116 31.823 0.024 0.000 0.987 60 V HN 0.858 nan 8.190 nan 0.000 0.477 61 V N 3.032 122.939 119.914 -0.010 0.000 2.949 61 V HA 0.165 4.285 4.120 0.000 0.000 0.245 61 V C 0.777 176.896 176.094 0.042 0.000 1.086 61 V CA 1.145 63.454 62.300 0.015 0.000 1.097 61 V CB 0.998 32.834 31.823 0.022 0.000 0.762 61 V HN 0.819 nan 8.190 nan 0.000 0.470 62 S N -1.211 114.500 115.700 0.018 0.000 2.566 62 S HA 0.605 5.075 4.470 0.000 0.000 0.273 62 S C -0.245 174.348 174.600 -0.011 0.000 1.157 62 S CA 0.341 58.547 58.200 0.011 0.000 0.938 62 S CB 1.195 64.402 63.200 0.011 0.000 1.087 62 S HN 1.298 nan 8.310 nan 0.000 0.474 63 G N 3.147 111.941 108.800 -0.011 0.000 2.615 63 G HA2 -0.047 3.913 3.960 0.000 0.000 0.218 63 G HA3 -0.047 3.913 3.960 0.000 0.000 0.218 63 G C -0.715 174.176 174.900 -0.016 0.000 1.339 63 G CA 0.108 45.197 45.100 -0.019 0.000 0.884 63 G HN 1.015 nan 8.290 nan 0.000 0.559 64 E N -0.985 119.199 120.200 -0.025 0.000 2.275 64 E HA 0.618 4.968 4.350 0.000 0.000 0.270 64 E C -1.600 174.982 176.600 -0.030 0.000 0.882 64 E CA -0.920 55.467 56.400 -0.022 0.000 0.758 64 E CB 1.684 31.370 29.700 -0.022 0.000 1.195 64 E HN 0.974 nan 8.360 nan 0.000 0.419 65 L N 4.318 125.529 121.223 -0.021 0.000 2.385 65 L HA 0.465 4.805 4.340 0.000 0.000 0.273 65 L C -1.247 175.606 176.870 -0.028 0.000 0.990 65 L CA -0.630 54.196 54.840 -0.023 0.000 0.821 65 L CB 1.808 43.862 42.059 -0.009 0.000 1.279 65 L HN 0.637 nan 8.230 nan 0.000 0.412 66 M N 5.716 125.297 119.600 -0.032 0.000 2.135 66 M HA 0.298 4.778 4.480 0.000 0.000 0.345 66 M C -0.518 175.764 176.300 -0.030 0.000 1.340 66 M CA -0.065 55.212 55.300 -0.037 0.000 1.162 66 M CB 0.334 32.917 32.600 -0.027 0.000 1.570 66 M HN 0.685 nan 8.290 nan 0.000 0.454 67 M N 3.364 122.949 119.600 -0.024 0.000 2.268 67 M HA 0.412 4.892 4.480 0.000 0.000 0.344 67 M C -0.778 175.581 176.300 0.097 0.000 1.106 67 M CA 0.280 55.584 55.300 0.007 0.000 1.010 67 M CB 1.456 34.081 32.600 0.042 0.000 1.649 67 M HN 0.525 nan 8.290 nan 0.000 0.443 68 T N 4.751 119.325 114.554 0.033 0.000 2.770 68 T HA 0.693 5.043 4.350 0.000 0.000 0.283 68 T C -1.155 173.544 174.700 -0.002 0.000 0.988 68 T CA -0.562 61.577 62.100 0.064 0.000 0.957 68 T CB 0.834 69.713 68.868 0.018 0.000 0.930 68 T HN 0.497 nan 8.240 nan 0.000 0.443 69 V N 3.225 123.143 119.914 0.008 0.000 2.483 69 V HA 0.744 4.864 4.120 0.000 0.000 0.297 69 V C 1.061 176.993 176.094 -0.270 0.000 1.027 69 V CA -0.093 62.053 62.300 -0.257 0.000 0.855 69 V CB 0.833 32.314 31.823 -0.571 0.000 0.995 69 V HN 1.180 nan 8.190 nan 0.000 0.424 70 G N 4.648 113.300 108.800 -0.247 0.000 2.651 70 G HA2 -0.300 3.660 3.960 0.000 0.000 0.315 70 G HA3 -0.300 3.660 3.960 0.000 0.000 0.315 70 G C 0.412 175.359 174.900 0.078 0.000 1.258 70 G CA 0.809 45.878 45.100 -0.051 0.000 1.002 70 G HN 0.669 nan 8.290 nan 0.000 0.551 71 D N 0.419 120.928 120.400 0.182 0.000 2.340 71 D HA 0.313 4.953 4.640 0.000 0.000 0.220 71 D C 0.734 177.134 176.300 0.166 0.000 1.039 71 D CA 0.543 54.632 54.000 0.149 0.000 0.866 71 D CB 0.410 41.297 40.800 0.144 0.000 0.913 71 D HN 0.310 nan 8.370 nan 0.000 0.523 72 V N 0.535 120.592 119.914 0.238 0.000 2.459 72 V HA 0.373 4.493 4.120 0.000 0.000 0.295 72 V C 0.232 176.471 176.094 0.242 0.000 1.029 72 V CA -0.493 61.971 62.300 0.272 0.000 0.874 72 V CB 2.167 34.264 31.823 0.456 0.000 0.985 72 V HN -0.149 nan 8.190 nan 0.000 0.438 73 T N 5.288 119.913 114.554 0.118 0.000 2.815 73 T HA 0.513 4.863 4.350 0.000 0.000 0.289 73 T C -0.351 174.272 174.700 -0.127 0.000 1.000 73 T CA -0.486 61.634 62.100 0.034 0.000 0.958 73 T CB 1.094 69.969 68.868 0.011 0.000 0.944 73 T HN 0.636 nan 8.240 nan 0.000 0.442 74 R N 2.135 122.415 120.500 -0.366 0.000 2.514 74 R HA 0.405 4.745 4.340 0.000 0.000 0.301 74 R C -0.207 175.900 176.300 -0.321 0.000 0.962 74 R CA -0.874 54.891 56.100 -0.559 0.000 0.882 74 R CB 0.911 30.381 30.300 -1.383 0.000 1.143 74 R HN 0.434 nan 8.270 nan 0.000 0.452 75 K N 5.991 126.269 120.400 -0.202 0.000 2.315 75 K HA 0.105 4.425 4.320 0.000 0.000 0.291 75 K C -0.683 175.854 176.600 -0.105 0.000 1.074 75 K CA 0.105 56.322 56.287 -0.116 0.000 0.936 75 K CB 0.430 32.886 32.500 -0.073 0.000 1.049 75 K HN 0.564 nan 8.250 nan 0.000 0.471 76 M N 3.483 123.042 119.600 -0.068 0.000 2.108 76 M HA 0.120 4.600 4.480 0.000 0.000 0.354 76 M C -0.149 176.154 176.300 0.005 0.000 1.229 76 M CA -0.275 55.017 55.300 -0.013 0.000 1.081 76 M CB 1.622 34.256 32.600 0.056 0.000 1.606 76 M HN 0.473 nan 8.290 nan 0.000 0.467 77 T N 2.443 117.008 114.554 0.017 0.000 2.882 77 T HA 0.447 4.797 4.350 0.000 0.000 0.287 77 T C 0.286 175.007 174.700 0.035 0.000 0.992 77 T CA -0.613 61.500 62.100 0.022 0.000 1.076 77 T CB 1.188 70.071 68.868 0.026 0.000 0.961 77 T HN 0.758 nan 8.240 nan 0.000 0.490 78 A N 3.349 126.185 122.820 0.026 0.000 2.580 78 A HA 0.284 4.604 4.320 0.000 0.000 0.244 78 A C 1.249 178.859 177.584 0.045 0.000 1.045 78 A CA 0.038 52.092 52.037 0.028 0.000 0.761 78 A CB -0.947 18.067 19.000 0.023 0.000 0.962 78 A HN 1.138 nan 8.150 nan 0.000 0.512 79 L N 0.281 121.524 121.223 0.034 0.000 4.429 79 L HA -0.264 4.076 4.340 0.000 0.000 0.422 79 L C 0.981 177.964 176.870 0.189 0.000 1.149 79 L CA 1.365 56.245 54.840 0.066 0.000 0.972 79 L CB -1.888 40.215 42.059 0.074 0.000 2.059 79 L HN 0.918 nan 8.230 nan 0.000 0.870 80 E N -0.715 119.589 120.200 0.173 0.000 2.539 80 E HA 0.169 4.519 4.350 0.000 0.000 0.215 80 E C 0.550 177.375 176.600 0.375 0.000 0.965 80 E CA 0.680 57.244 56.400 0.274 0.000 1.019 80 E CB 0.860 30.649 29.700 0.148 0.000 1.059 80 E HN 0.597 nan 8.360 nan 0.000 0.496 81 S N -0.571 115.258 115.700 0.216 0.000 2.625 81 S HA 0.833 5.303 4.470 0.000 0.000 0.271 81 S C -0.927 173.603 174.600 -0.117 0.000 1.161 81 S CA -0.834 57.498 58.200 0.220 0.000 0.820 81 S CB 2.168 65.511 63.200 0.238 0.000 1.137 81 S HN 0.048 nan 8.310 nan 0.000 0.470 82 A N 0.491 123.288 122.820 -0.038 0.000 2.527 82 A HA 0.930 5.250 4.320 0.000 0.000 0.293 82 A C -1.504 176.158 177.584 0.130 0.000 1.117 82 A CA -0.937 51.028 52.037 -0.120 0.000 0.723 82 A CB 1.086 19.840 19.000 -0.410 0.000 1.313 82 A HN 1.809 nan 8.150 nan 0.000 0.411 83 Y N -1.288 118.969 120.300 -0.071 0.000 2.570 83 Y HA 0.867 5.417 4.550 0.000 0.000 0.345 83 Y C -1.132 174.658 175.900 -0.184 0.000 1.014 83 Y CA -1.582 56.344 58.100 -0.289 0.000 1.063 83 Y CB 1.315 39.442 38.460 -0.556 0.000 1.272 83 Y HN 0.473 nan 8.280 nan 0.000 0.477 84 I N 2.898 123.447 120.570 -0.034 0.000 2.439 84 I HA 0.593 4.763 4.170 0.000 0.000 0.285 84 I C -0.805 175.371 176.117 0.099 0.000 1.021 84 I CA -1.207 60.115 61.300 0.037 0.000 1.091 84 I CB 1.960 40.067 38.000 0.178 0.000 1.242 84 I HN 0.929 nan 8.210 nan 0.000 0.439 85 A N 8.559 131.389 122.820 0.017 0.000 2.341 85 A HA 0.680 5.000 4.320 0.000 0.000 0.326 85 A C -2.544 174.985 177.584 -0.092 0.000 1.402 85 A CA -1.518 50.426 52.037 -0.155 0.000 0.957 85 A CB -0.171 18.557 19.000 -0.454 0.000 1.151 85 A HN 0.303 nan 8.150 nan 0.000 0.533 86 P HA 0.167 nan 4.420 nan 0.000 0.270 86 P C -2.547 174.728 177.300 -0.041 0.000 1.227 86 P CA -0.850 62.272 63.100 0.036 0.000 0.788 86 P CB -0.259 31.530 31.700 0.149 0.000 0.926 87 P HA -0.127 nan 4.420 nan 0.000 0.261 87 P C 0.105 177.340 177.300 -0.109 0.000 1.173 87 P CA 1.175 64.167 63.100 -0.179 0.000 0.760 87 P CB -0.356 31.264 31.700 -0.134 0.000 0.783 88 H N -1.789 117.282 119.070 0.002 0.000 3.612 88 H HA -0.153 4.403 4.556 -0.000 0.000 0.212 88 H C -0.060 175.263 175.328 -0.008 0.000 1.041 88 H CA 0.456 56.499 56.048 -0.008 0.000 1.205 88 H CB -2.200 27.567 29.762 0.009 0.000 1.159 88 H HN 0.202 nan 8.280 nan 0.000 0.323 89 V N 3.540 123.487 119.914 0.055 0.000 2.479 89 V HA 0.102 4.222 4.120 0.000 0.000 0.281 89 V C -1.583 174.542 176.094 0.050 0.000 1.031 89 V CA -0.832 61.476 62.300 0.014 0.000 1.038 89 V CB 0.856 32.625 31.823 -0.090 0.000 0.981 89 V HN -0.031 nan 8.190 nan 0.000 0.478 90 P HA 0.133 nan 4.420 nan 0.000 0.266 90 P C -0.596 176.719 177.300 0.024 0.000 1.195 90 P CA 0.521 63.620 63.100 -0.002 0.000 0.768 90 P CB 0.253 31.940 31.700 -0.021 0.000 0.838 91 H N 0.310 119.303 119.070 -0.129 0.000 3.079 91 H HA 0.784 5.340 4.556 -0.000 0.000 0.356 91 H C -0.811 174.400 175.328 -0.194 0.000 1.221 91 H CA -1.058 54.886 56.048 -0.174 0.000 1.185 91 H CB 1.321 30.965 29.762 -0.195 0.000 1.882 91 H HN 0.600 nan 8.280 nan 0.000 0.543 92 G N -0.293 108.427 108.800 -0.133 0.000 2.606 92 G HA2 0.745 4.705 3.960 0.000 0.000 0.300 92 G HA3 0.745 4.705 3.960 0.000 0.000 0.300 92 G C -1.857 172.990 174.900 -0.088 0.000 1.360 92 G CA -0.335 44.672 45.100 -0.155 0.000 0.783 92 G HN 0.990 nan 8.290 nan 0.000 0.484 93 A N -0.611 122.170 122.820 -0.065 0.000 2.610 93 A HA 0.909 5.229 4.320 0.000 0.000 0.291 93 A C -1.009 176.556 177.584 -0.032 0.000 1.086 93 A CA -0.571 51.437 52.037 -0.048 0.000 0.677 93 A CB 1.981 20.948 19.000 -0.055 0.000 1.278 93 A HN 1.095 nan 8.150 nan 0.000 0.414 94 R N 1.139 121.623 120.500 -0.026 0.000 2.574 94 R HA 0.410 4.750 4.340 0.000 0.000 0.288 94 R C -1.431 174.853 176.300 -0.028 0.000 1.004 94 R CA -0.633 55.457 56.100 -0.018 0.000 0.895 94 R CB 1.282 31.581 30.300 -0.002 0.000 1.191 94 R HN 0.737 nan 8.270 nan 0.000 0.444 95 N N 2.735 121.412 118.700 -0.039 0.000 2.439 95 N HA 0.003 4.743 4.740 0.000 0.000 0.243 95 N C -0.573 174.896 175.510 -0.068 0.000 1.088 95 N CA 0.071 53.083 53.050 -0.063 0.000 0.940 95 N CB 1.363 39.799 38.487 -0.084 0.000 1.180 95 N HN 0.652 nan 8.380 nan 0.000 0.505 96 D N 1.390 121.758 120.400 -0.052 0.000 2.340 96 D HA 0.033 4.673 4.640 0.000 0.000 0.217 96 D C 0.101 176.362 176.300 -0.065 0.000 1.081 96 D CA 0.198 54.197 54.000 -0.002 0.000 0.842 96 D CB 0.357 41.170 40.800 0.021 0.000 0.934 96 D HN 0.618 nan 8.370 nan 0.000 0.511 97 T N -3.533 110.892 114.554 -0.215 0.000 2.948 97 T HA 0.257 4.607 4.350 0.000 0.000 0.285 97 T C 0.810 175.178 174.700 -0.553 0.000 1.019 97 T CA -0.760 61.192 62.100 -0.246 0.000 1.013 97 T CB 1.434 70.225 68.868 -0.129 0.000 1.117 97 T HN -0.275 nan 8.240 nan 0.000 0.533 98 D N 0.146 120.378 120.400 -0.279 0.000 2.363 98 D HA 0.101 4.741 4.640 0.000 0.000 0.220 98 D C 0.292 176.518 176.300 -0.123 0.000 0.994 98 D CA 0.791 54.692 54.000 -0.164 0.000 0.890 98 D CB 0.239 41.058 40.800 0.031 0.000 0.906 98 D HN 0.410 nan 8.370 nan 0.000 0.530 99 Q N 0.145 119.867 119.800 -0.130 0.000 2.348 99 Q HA 0.248 4.588 4.340 0.000 0.000 0.271 99 Q C -0.474 175.481 176.000 -0.075 0.000 1.067 99 Q CA -0.611 55.149 55.803 -0.073 0.000 0.839 99 Q CB 2.118 30.828 28.738 -0.046 0.000 1.354 99 Q HN -0.026 nan 8.270 nan 0.000 0.447 100 E N 0.456 120.635 120.200 -0.035 0.000 2.442 100 E HA 0.132 4.482 4.350 0.000 0.000 0.262 100 E C -1.022 175.562 176.600 -0.027 0.000 1.004 100 E CA -0.047 56.345 56.400 -0.014 0.000 0.928 100 E CB 0.611 30.334 29.700 0.039 0.000 0.937 100 E HN 0.306 nan 8.360 nan 0.000 0.446 101 V N 6.209 126.102 119.914 -0.036 0.000 2.435 101 V HA 0.323 4.443 4.120 0.000 0.000 0.290 101 V C 0.079 176.123 176.094 -0.083 0.000 1.030 101 V CA -0.529 61.741 62.300 -0.050 0.000 0.881 101 V CB 1.412 33.203 31.823 -0.053 0.000 0.983 101 V HN 0.553 nan 8.190 nan 0.000 0.445 102 I N 4.403 124.906 120.570 -0.112 0.000 2.362 102 I HA 0.755 4.925 4.170 0.000 0.000 0.289 102 I C 0.194 176.236 176.117 -0.125 0.000 0.994 102 I CA -0.300 60.865 61.300 -0.226 0.000 1.158 102 I CB 1.631 39.488 38.000 -0.239 0.000 1.315 102 I HN 0.690 nan 8.210 nan 0.000 0.451 103 A N 6.533 129.278 122.820 -0.126 0.000 2.423 103 A HA 0.888 5.208 4.320 0.000 0.000 0.304 103 A C -1.314 176.242 177.584 -0.046 0.000 1.104 103 A CA -0.518 51.490 52.037 -0.049 0.000 0.757 103 A CB 1.814 20.815 19.000 0.002 0.000 1.313 103 A HN 0.570 nan 8.150 nan 0.000 0.423 104 I N 0.996 121.548 120.570 -0.030 0.000 2.509 104 I HA 0.547 4.717 4.170 0.000 0.000 0.293 104 I C -1.243 174.863 176.117 -0.018 0.000 1.020 104 I CA 0.045 61.320 61.300 -0.043 0.000 1.088 104 I CB 2.235 40.177 38.000 -0.097 0.000 1.267 104 I HN 0.856 nan 8.210 nan 0.000 0.430 105 D N 6.080 126.482 120.400 0.004 0.000 2.756 105 D HA 0.600 5.240 4.640 0.000 0.000 0.226 105 D C -1.404 174.895 176.300 -0.000 0.000 1.186 105 D CA -0.387 53.612 54.000 -0.002 0.000 0.845 105 D CB 1.412 42.278 40.800 0.110 0.000 1.610 105 D HN 0.161 nan 8.370 nan 0.000 0.465 106 I N 1.149 121.704 120.570 -0.026 0.000 2.406 106 I HA 0.348 4.518 4.170 0.000 0.000 0.290 106 I C -0.108 176.014 176.117 0.009 0.000 0.999 106 I CA -0.496 60.811 61.300 0.011 0.000 1.124 106 I CB 1.729 39.756 38.000 0.044 0.000 1.289 106 I HN 0.229 nan 8.210 nan 0.000 0.441 107 K N 6.370 126.769 120.400 -0.002 0.000 2.207 107 K HA 0.797 5.117 4.320 0.000 0.000 0.255 107 K C -0.645 175.899 176.600 -0.093 0.000 0.941 107 K CA -0.962 55.287 56.287 -0.064 0.000 0.825 107 K CB 2.878 35.314 32.500 -0.106 0.000 1.119 107 K HN 0.535 nan 8.250 nan 0.000 0.430 108 R N 2.229 122.631 120.500 -0.163 0.000 2.664 108 R HA 0.428 4.768 4.340 0.000 0.000 0.266 108 R C -2.273 173.891 176.300 -0.226 0.000 1.046 108 R CA -0.776 55.211 56.100 -0.188 0.000 0.885 108 R CB 1.209 31.372 30.300 -0.229 0.000 1.254 108 R HN 0.435 nan 8.270 nan 0.000 0.465 109 L N 2.835 123.983 121.223 -0.124 0.000 2.596 109 L HA 0.503 4.843 4.340 0.000 0.000 0.265 109 L C -1.779 175.102 176.870 0.017 0.000 0.962 109 L CA -0.407 54.415 54.840 -0.029 0.000 0.891 109 L CB 1.702 43.736 42.059 -0.043 0.000 1.248 109 L HN 0.548 nan 8.230 nan 0.000 0.410 110 K N 3.398 123.852 120.400 0.090 0.000 2.270 110 K HA 0.673 4.993 4.320 0.000 0.000 0.255 110 K C 0.661 177.245 176.600 -0.027 0.000 0.936 110 K CA 0.003 56.295 56.287 0.010 0.000 0.809 110 K CB 2.183 34.678 32.500 -0.009 0.000 1.131 110 K HN 0.642 nan 8.250 nan 0.000 0.427 111 A N 2.052 124.852 122.820 -0.033 0.000 1.940 111 A HA -0.191 4.129 4.320 0.000 0.000 0.219 111 A C 1.107 178.641 177.584 -0.084 0.000 1.176 111 A CA 2.145 54.155 52.037 -0.046 0.000 0.631 111 A CB -0.320 18.663 19.000 -0.029 0.000 0.814 111 A HN 0.780 nan 8.150 nan 0.000 0.446 112 D N -0.380 119.968 120.400 -0.087 0.000 2.340 112 D HA 0.080 4.720 4.640 0.000 0.000 0.217 112 D C 0.074 176.275 176.300 -0.165 0.000 1.081 112 D CA -0.031 53.911 54.000 -0.098 0.000 0.842 112 D CB -0.285 40.484 40.800 -0.050 0.000 0.934 112 D HN 0.536 nan 8.370 nan 0.000 0.511 113 E N 0.021 120.046 120.200 -0.292 0.000 2.231 113 E HA 0.368 4.718 4.350 0.000 0.000 0.277 113 E C -0.624 175.468 176.600 -0.846 0.000 0.999 113 E CA -0.402 55.682 56.400 -0.526 0.000 0.827 113 E CB 1.425 30.761 29.700 -0.607 0.000 1.101 113 E HN -0.110 nan 8.360 nan 0.000 0.393 114 T N 2.899 117.031 114.554 -0.705 0.000 2.821 114 T HA 0.203 4.553 4.350 0.000 0.000 0.307 114 T C -0.685 173.579 174.700 -0.727 0.000 1.034 114 T CA -0.436 61.317 62.100 -0.579 0.000 0.953 114 T CB -0.038 68.691 68.868 -0.231 0.000 0.968 114 T HN 0.324 nan 8.240 nan 0.000 0.462 115 Y N 3.388 123.394 120.300 -0.490 0.000 2.667 115 Y HA 0.193 4.743 4.550 -0.000 0.000 0.340 115 Y C 1.864 177.699 175.900 -0.108 0.000 1.303 115 Y CA -1.076 56.589 58.100 -0.726 0.000 1.769 115 Y CB -0.559 37.512 38.460 -0.649 0.000 1.804 115 Y HN 0.582 nan 8.280 nan 0.000 0.451 116 T N -1.310 113.395 114.554 0.253 0.000 2.813 116 T HA 0.530 4.880 4.350 0.000 0.000 0.297 116 T C 0.334 175.326 174.700 0.487 0.000 1.036 116 T CA -0.445 61.861 62.100 0.344 0.000 1.044 116 T CB 1.579 70.629 68.868 0.303 0.000 0.993 116 T HN 0.478 nan 8.240 nan 0.000 0.535 117 S N -0.396 115.478 115.700 0.290 0.000 2.611 117 S HA 0.634 5.104 4.470 0.000 0.000 0.268 117 S C -3.381 171.288 174.600 0.114 0.000 1.156 117 S CA -1.417 56.925 58.200 0.238 0.000 0.817 117 S CB 0.425 63.794 63.200 0.282 0.000 1.122 117 S HN 0.627 nan 8.310 nan 0.000 0.466 118 P HA 0.276 nan 4.420 nan 0.000 0.268 118 P C 0.449 177.687 177.300 -0.103 0.000 1.208 118 P CA -0.126 62.989 63.100 0.026 0.000 0.777 118 P CB 0.259 32.001 31.700 0.070 0.000 0.875 119 E N 0.526 120.655 120.200 -0.119 0.000 2.160 119 E HA -0.178 4.172 4.350 0.000 0.000 0.195 119 E C 0.398 176.708 176.600 -0.483 0.000 0.991 119 E CA 1.112 57.369 56.400 -0.239 0.000 0.810 119 E CB -0.078 29.555 29.700 -0.112 0.000 0.742 119 E HN 0.492 nan 8.360 nan 0.000 0.466 120 D N -1.385 118.854 120.400 -0.268 0.000 2.342 120 D HA 0.054 4.694 4.640 0.000 0.000 0.221 120 D C -0.275 176.067 176.300 0.071 0.000 1.101 120 D CA 0.010 53.923 54.000 -0.144 0.000 0.837 120 D CB 0.333 41.188 40.800 0.092 0.000 0.938 120 D HN 0.261 nan 8.370 nan 0.000 0.508 121 Y N -2.177 118.179 120.300 0.093 0.000 4.539 121 Y HA -0.308 4.242 4.550 0.000 0.000 0.310 121 Y C 0.117 175.866 175.900 -0.252 0.000 1.063 121 Y CA 0.226 58.268 58.100 -0.096 0.000 1.767 121 Y CB -1.888 36.429 38.460 -0.238 0.000 0.963 121 Y HN -0.019 nan 8.280 nan 0.000 0.425 122 F N 1.562 121.655 119.950 0.237 0.000 2.443 122 F HA 0.579 5.106 4.527 0.000 0.000 0.335 122 F C 0.214 176.116 175.800 0.170 0.000 1.104 122 F CA -0.851 57.274 58.000 0.208 0.000 1.013 122 F CB 1.121 40.229 39.000 0.180 0.000 1.136 122 F HN -0.256 nan 8.300 nan 0.000 0.470 123 L N 3.800 125.218 121.223 0.325 0.000 2.295 123 L HA 0.384 4.724 4.340 0.000 0.000 0.285 123 L C -0.210 176.906 176.870 0.410 0.000 1.035 123 L CA -0.570 54.454 54.840 0.307 0.000 0.806 123 L CB 1.046 43.265 42.059 0.267 0.000 1.214 123 L HN 0.579 nan 8.230 nan 0.000 0.426 124 D N 2.437 123.040 120.400 0.338 0.000 2.440 124 D HA 0.396 5.036 4.640 0.000 0.000 0.258 124 D C 0.138 176.543 176.300 0.175 0.000 1.092 124 D CA -0.541 53.640 54.000 0.301 0.000 1.016 124 D CB 2.003 42.905 40.800 0.171 0.000 1.141 124 D HN 0.270 nan 8.370 nan 0.000 0.552 125 I N 1.834 122.380 120.570 -0.041 0.000 2.742 125 I HA -0.157 4.013 4.170 0.000 0.000 0.287 125 I C 1.223 177.244 176.117 -0.160 0.000 1.186 125 I CA 0.147 61.205 61.300 -0.403 0.000 1.417 125 I CB 0.296 38.116 38.000 -0.299 0.000 1.377 125 I HN 0.377 nan 8.210 nan 0.000 0.556 126 F N 7.061 126.833 119.950 -0.295 0.000 2.179 126 F HA 0.140 4.667 4.527 0.000 0.000 0.292 126 F C 0.984 176.731 175.800 -0.089 0.000 1.089 126 F CA 0.964 58.888 58.000 -0.126 0.000 1.295 126 F CB 0.271 39.225 39.000 -0.076 0.000 1.041 126 F HN 0.364 nan 8.300 nan 0.000 0.487 127 K N -0.741 119.667 120.400 0.015 0.000 2.589 127 K HA 0.290 4.610 4.320 0.000 0.000 0.265 127 K C -1.527 175.095 176.600 0.036 0.000 0.935 127 K CA -0.504 55.767 56.287 -0.026 0.000 0.850 127 K CB 1.711 34.221 32.500 0.016 0.000 1.372 127 K HN -0.147 nan 8.250 nan 0.000 0.420 128 T N 2.948 117.481 114.554 -0.034 0.000 2.856 128 T HA 0.669 5.019 4.350 0.000 0.000 0.283 128 T C -1.261 173.419 174.700 -0.033 0.000 1.008 128 T CA -0.719 61.347 62.100 -0.056 0.000 0.997 128 T CB 1.172 69.992 68.868 -0.080 0.000 0.992 128 T HN 0.655 nan 8.240 nan 0.000 0.454 129 R N 1.603 122.074 120.500 -0.049 0.000 2.828 129 R HA 0.196 4.536 4.340 0.000 0.000 0.280 129 R C -2.274 173.987 176.300 -0.064 0.000 1.020 129 R CA -0.631 55.448 56.100 -0.034 0.000 0.855 129 R CB 0.810 31.119 30.300 0.015 0.000 1.278 129 R HN 0.469 nan 8.270 nan 0.000 0.495 130 D N 2.048 122.414 120.400 -0.055 0.000 2.348 130 D HA 0.162 4.802 4.640 0.000 0.000 0.253 130 D C 0.782 177.035 176.300 -0.078 0.000 1.161 130 D CA -0.248 53.711 54.000 -0.068 0.000 0.876 130 D CB 1.662 42.431 40.800 -0.052 0.000 1.160 130 D HN 0.408 nan 8.370 nan 0.000 0.459 131 L N 3.606 124.762 121.223 -0.112 0.000 2.127 131 L HA 0.224 4.564 4.340 0.000 0.000 0.203 131 L C -0.009 176.808 176.870 -0.089 0.000 1.080 131 L CA 1.417 56.174 54.840 -0.138 0.000 0.768 131 L CB 0.064 42.004 42.059 -0.198 0.000 0.924 131 L HN 0.345 nan 8.230 nan 0.000 0.444 132 L N -0.715 120.465 121.223 -0.073 0.000 2.333 132 L HA 0.459 4.799 4.340 0.000 0.000 0.263 132 L C -2.258 174.585 176.870 -0.045 0.000 1.014 132 L CA -2.215 52.595 54.840 -0.050 0.000 0.820 132 L CB 1.458 43.491 42.059 -0.044 0.000 1.352 132 L HN -0.232 nan 8.230 nan 0.000 0.421 133 P HA -0.011 nan 4.420 nan 0.000 0.259 133 P C 0.748 178.028 177.300 -0.034 0.000 1.163 133 P CA 1.229 64.310 63.100 -0.031 0.000 0.760 133 P CB 0.421 32.107 31.700 -0.023 0.000 0.762 134 G N 2.882 111.661 108.800 -0.036 0.000 2.234 134 G HA2 -0.327 3.633 3.960 0.000 0.000 0.260 134 G HA3 -0.327 3.633 3.960 0.000 0.000 0.260 134 G C 0.224 175.095 174.900 -0.048 0.000 0.987 134 G CA 0.252 45.330 45.100 -0.037 0.000 0.625 134 G HN 0.601 nan 8.290 nan 0.000 0.532 135 M N 1.859 121.424 119.600 -0.057 0.000 2.152 135 M HA 0.509 4.989 4.480 0.000 0.000 0.354 135 M C 0.033 176.279 176.300 -0.089 0.000 1.173 135 M CA -0.443 54.813 55.300 -0.073 0.000 1.110 135 M CB 0.535 33.089 32.600 -0.077 0.000 1.366 135 M HN 0.248 nan 8.290 nan 0.000 0.415 136 E N 4.240 124.387 120.200 -0.088 0.000 2.313 136 E HA 0.442 4.792 4.350 0.000 0.000 0.276 136 E C -1.238 175.276 176.600 -0.144 0.000 1.031 136 E CA -0.518 55.820 56.400 -0.102 0.000 0.857 136 E CB 1.159 30.812 29.700 -0.079 0.000 1.040 136 E HN 0.623 nan 8.360 nan 0.000 0.408 137 V N 0.937 120.730 119.914 -0.201 0.000 3.001 137 V HA 0.725 4.845 4.120 0.000 0.000 0.314 137 V C -0.555 175.313 176.094 -0.376 0.000 1.099 137 V CA -0.628 61.474 62.300 -0.330 0.000 0.989 137 V CB 2.112 33.624 31.823 -0.518 0.000 1.040 137 V HN 0.621 nan 8.190 nan 0.000 0.434 138 T N 3.106 117.398 114.554 -0.437 0.000 2.921 138 T HA 0.686 5.036 4.350 0.000 0.000 0.297 138 T C -1.158 173.308 174.700 -0.390 0.000 1.013 138 T CA 0.018 61.917 62.100 -0.334 0.000 0.990 138 T CB 1.092 69.867 68.868 -0.155 0.000 1.023 138 T HN 0.567 nan 8.240 nan 0.000 0.447 139 F N 2.258 122.116 119.950 -0.153 0.000 2.480 139 F HA 0.715 5.242 4.527 -0.000 0.000 0.329 139 F C -0.463 175.140 175.800 -0.329 0.000 1.091 139 F CA -1.003 56.950 58.000 -0.079 0.000 0.972 139 F CB 1.393 40.410 39.000 0.028 0.000 1.150 139 F HN 0.468 nan 8.300 nan 0.000 0.467 140 F N 2.076 122.162 119.950 0.226 0.000 2.529 140 F HA 0.683 5.210 4.527 -0.000 0.000 0.320 140 F C -0.795 174.990 175.800 -0.025 0.000 1.118 140 F CA -1.142 56.922 58.000 0.107 0.000 0.915 140 F CB 1.866 40.891 39.000 0.041 0.000 1.161 140 F HN -0.032 nan 8.300 nan 0.000 0.445 141 V N 2.197 122.110 119.914 -0.003 0.000 2.577 141 V HA 0.571 4.691 4.120 0.000 0.000 0.303 141 V C -0.715 175.240 176.094 -0.233 0.000 1.042 141 V CA -0.567 61.572 62.300 -0.269 0.000 0.872 141 V CB 1.702 33.070 31.823 -0.759 0.000 0.998 141 V HN 0.717 nan 8.190 nan 0.000 0.423 142 E N 2.263 122.286 120.200 -0.294 0.000 2.393 142 E HA 0.442 4.792 4.350 0.000 0.000 0.265 142 E C 0.350 176.782 176.600 -0.280 0.000 0.941 142 E CA -0.521 55.715 56.400 -0.273 0.000 0.801 142 E CB 1.733 31.215 29.700 -0.364 0.000 1.313 142 E HN 0.505 nan 8.360 nan 0.000 0.435 143 D N 0.340 120.674 120.400 -0.111 0.000 2.123 143 D HA -0.140 4.500 4.640 0.000 0.000 0.196 143 D C 1.005 177.340 176.300 0.058 0.000 0.992 143 D CA 1.619 55.630 54.000 0.018 0.000 0.833 143 D CB -0.033 40.870 40.800 0.170 0.000 0.954 143 D HN 0.601 nan 8.370 nan 0.000 0.455 144 W N -0.065 121.271 121.300 0.060 0.000 3.127 144 W HA 0.511 5.171 4.660 -0.000 0.000 0.344 144 W C -0.183 176.450 176.519 0.191 0.000 1.151 144 W CA -0.348 57.068 57.345 0.119 0.000 1.765 144 W CB -0.137 29.409 29.460 0.144 0.000 1.085 144 W HN -0.246 nan 8.180 nan 0.000 0.596 145 V N 1.332 120.958 119.914 -0.479 0.000 3.000 145 V HA 0.459 4.579 4.120 0.000 0.000 0.300 145 V C -1.549 174.282 176.094 -0.437 0.000 1.251 145 V CA -0.601 61.378 62.300 -0.535 0.000 0.972 145 V CB 2.570 33.837 31.823 -0.927 0.000 1.065 145 V HN 0.097 nan 8.190 nan 0.000 0.431 146 E N 5.287 125.310 120.200 -0.295 0.000 2.241 146 E HA 0.556 4.906 4.350 0.000 0.000 0.263 146 E C -1.462 175.166 176.600 0.047 0.000 0.882 146 E CA -0.661 55.687 56.400 -0.087 0.000 0.769 146 E CB 1.730 31.418 29.700 -0.019 0.000 1.185 146 E HN 0.723 nan 8.360 nan 0.000 0.415 147 I N 4.865 125.497 120.570 0.104 0.000 2.353 147 I HA 0.312 4.482 4.170 0.000 0.000 0.293 147 I C 0.040 176.343 176.117 0.310 0.000 0.992 147 I CA -0.412 60.966 61.300 0.131 0.000 1.268 147 I CB 1.299 39.330 38.000 0.052 0.000 1.387 147 I HN 0.516 nan 8.210 nan 0.000 0.478 148 M N 7.317 127.041 119.600 0.206 0.000 2.053 148 M HA 0.374 4.854 4.480 0.000 0.000 0.297 148 M C -1.600 174.672 176.300 -0.046 0.000 0.921 148 M CA -0.952 54.361 55.300 0.021 0.000 0.918 148 M CB 1.016 33.717 32.600 0.168 0.000 1.499 148 M HN 0.318 nan 8.290 nan 0.000 0.422 149 L N 3.989 125.173 121.223 -0.064 0.000 2.453 149 L HA 0.575 4.915 4.340 0.000 0.000 0.272 149 L C 0.026 176.818 176.870 -0.130 0.000 1.182 149 L CA 0.379 55.187 54.840 -0.053 0.000 0.858 149 L CB 0.950 43.016 42.059 0.011 0.000 1.120 149 L HN 0.764 nan 8.230 nan 0.000 0.474 150 A N 4.394 127.159 122.820 -0.092 0.000 2.393 150 A HA 0.750 5.070 4.320 0.000 0.000 0.306 150 A C -0.709 176.814 177.584 -0.102 0.000 1.050 150 A CA -0.802 51.166 52.037 -0.114 0.000 0.724 150 A CB 1.089 20.031 19.000 -0.097 0.000 1.248 150 A HN 0.623 nan 8.150 nan 0.000 0.424 151 K N 2.229 122.567 120.400 -0.103 0.000 2.339 151 K HA 0.540 4.860 4.320 0.000 0.000 0.264 151 K C -1.225 175.310 176.600 -0.107 0.000 0.986 151 K CA -0.134 56.099 56.287 -0.090 0.000 0.866 151 K CB 1.751 34.214 32.500 -0.063 0.000 1.103 151 K HN 0.632 nan 8.250 nan 0.000 0.441 152 I N 5.053 125.542 120.570 -0.135 0.000 2.297 152 I HA 0.217 4.387 4.170 0.000 0.000 0.291 152 I C -2.195 173.875 176.117 -0.079 0.000 1.033 152 I CA -2.572 58.647 61.300 -0.136 0.000 1.253 152 I CB 0.775 38.636 38.000 -0.232 0.000 1.396 152 I HN 0.243 nan 8.210 nan 0.000 0.476 153 P HA 0.026 nan 4.420 nan 0.000 0.267 153 P C 0.452 177.740 177.300 -0.020 0.000 1.200 153 P CA -0.011 63.069 63.100 -0.033 0.000 0.772 153 P CB 0.548 32.229 31.700 -0.030 0.000 0.855 154 G N 1.199 109.995 108.800 -0.007 0.000 2.653 154 G HA2 0.063 4.023 3.960 0.000 0.000 0.265 154 G HA3 0.063 4.023 3.960 0.000 0.000 0.265 154 G C -0.093 174.808 174.900 0.003 0.000 1.237 154 G CA -0.678 44.425 45.100 0.004 0.000 0.946 154 G HN 0.735 nan 8.290 nan 0.000 0.522 155 N N -1.386 117.319 118.700 0.008 0.000 2.725 155 N HA -0.223 4.517 4.740 0.000 0.000 0.249 155 N C 0.979 176.492 175.510 0.005 0.000 1.103 155 N CA 0.875 53.929 53.050 0.007 0.000 0.707 155 N CB -0.890 37.599 38.487 0.004 0.000 1.043 155 N HN 1.511 nan 8.380 nan 0.000 0.553 156 G N -1.843 106.960 108.800 0.006 0.000 2.227 156 G HA2 -0.090 3.870 3.960 0.000 0.000 0.168 156 G HA3 -0.090 3.870 3.960 0.000 0.000 0.168 156 G C 0.366 175.263 174.900 -0.005 0.000 1.006 156 G CA -0.167 44.935 45.100 0.004 0.000 0.684 156 G HN 0.660 nan 8.290 nan 0.000 0.489 157 G N 0.230 109.023 108.800 -0.012 0.000 2.224 157 G HA2 0.392 4.352 3.960 0.000 0.000 0.239 157 G HA3 0.392 4.352 3.960 0.000 0.000 0.239 157 G C -0.111 174.769 174.900 -0.034 0.000 1.240 157 G CA 1.099 46.182 45.100 -0.028 0.000 0.896 157 G HN 0.677 nan 8.290 nan 0.000 0.496 158 E N 1.355 121.532 120.200 -0.039 0.000 2.314 158 E HA 0.475 4.825 4.350 0.000 0.000 0.272 158 E C -0.905 175.665 176.600 -0.049 0.000 0.884 158 E CA -1.055 55.318 56.400 -0.044 0.000 0.753 158 E CB 1.520 31.202 29.700 -0.031 0.000 1.213 158 E HN 0.369 nan 8.360 nan 0.000 0.432 159 M N 5.632 125.196 119.600 -0.059 0.000 2.047 159 M HA 0.463 4.943 4.480 0.000 0.000 0.342 159 M C -2.656 173.618 176.300 -0.043 0.000 1.058 159 M CA -2.399 52.888 55.300 -0.022 0.000 0.991 159 M CB 1.140 33.755 32.600 0.026 0.000 1.474 159 M HN 0.181 nan 8.290 nan 0.000 0.419 160 P HA 0.095 nan 4.420 nan 0.000 0.269 160 P C -0.854 176.498 177.300 0.086 0.000 1.209 160 P CA 0.083 63.194 63.100 0.017 0.000 0.776 160 P CB 0.179 31.918 31.700 0.065 0.000 0.876 161 F N 2.908 122.896 119.950 0.063 0.000 2.629 161 F HA 0.092 4.620 4.527 0.000 0.000 0.369 161 F C 1.705 177.521 175.800 0.026 0.000 1.125 161 F CA 1.667 59.651 58.000 -0.026 0.000 1.330 161 F CB -0.089 38.882 39.000 -0.048 0.000 1.071 161 F HN 0.476 nan 8.300 nan 0.000 0.595 162 H N 0.352 119.400 119.070 -0.037 0.000 2.904 162 H HA 0.520 5.076 4.556 0.000 0.000 0.290 162 H C -1.863 173.293 175.328 -0.286 0.000 1.437 162 H CA -1.409 54.577 56.048 -0.104 0.000 1.147 162 H CB 1.457 31.189 29.762 -0.049 0.000 1.824 162 H HN 0.563 nan 8.280 nan 0.000 0.505 163 K N 0.223 120.550 120.400 -0.122 0.000 2.480 163 K HA 0.666 4.986 4.320 0.000 0.000 0.258 163 K C -1.544 175.039 176.600 -0.029 0.000 0.990 163 K CA -0.902 55.248 56.287 -0.229 0.000 0.857 163 K CB 2.745 35.188 32.500 -0.095 0.000 1.384 163 K HN 0.903 nan 8.250 nan 0.000 0.446 164 H N -1.973 117.232 119.070 0.225 0.000 3.042 164 H HA 0.302 4.858 4.556 0.000 0.000 0.346 164 H C 0.166 175.588 175.328 0.156 0.000 1.294 164 H CA -1.238 54.919 56.048 0.182 0.000 1.141 164 H CB 1.015 30.898 29.762 0.203 0.000 1.872 164 H HN 0.727 nan 8.280 nan 0.000 0.541 165 R N 0.984 121.645 120.500 0.269 0.000 2.117 165 R HA -0.114 4.226 4.340 0.000 0.000 0.243 165 R C -0.533 175.918 176.300 0.252 0.000 1.143 165 R CA 1.374 57.591 56.100 0.195 0.000 0.968 165 R CB -0.883 29.492 30.300 0.124 0.000 0.863 165 R HN 0.514 nan 8.270 nan 0.000 0.444 166 N N 2.176 121.067 118.700 0.318 0.000 2.454 166 N HA -0.030 4.710 4.740 0.000 0.000 0.260 166 N C -0.709 175.062 175.510 0.435 0.000 1.218 166 N CA -0.002 53.245 53.050 0.328 0.000 0.904 166 N CB 0.611 39.235 38.487 0.227 0.000 1.065 166 N HN 0.284 nan 8.380 nan 0.000 0.462 167 E N 1.270 121.678 120.200 0.348 0.000 2.392 167 E HA -0.057 4.293 4.350 0.000 0.000 0.264 167 E C -0.733 176.033 176.600 0.276 0.000 1.024 167 E CA -0.090 56.502 56.400 0.320 0.000 0.903 167 E CB 0.555 30.464 29.700 0.348 0.000 0.963 167 E HN 0.517 nan 8.360 nan 0.000 0.432 168 Q N 4.721 124.608 119.800 0.145 0.000 2.263 168 Q HA 0.427 4.767 4.340 0.000 0.000 0.266 168 Q C -1.575 174.336 176.000 -0.150 0.000 1.002 168 Q CA -0.558 55.180 55.803 -0.108 0.000 0.790 168 Q CB 1.065 29.764 28.738 -0.065 0.000 1.272 168 Q HN 0.591 nan 8.270 nan 0.000 0.435 169 I N 2.139 122.489 120.570 -0.367 0.000 2.689 169 I HA 0.842 5.012 4.170 0.000 0.000 0.299 169 I C -0.003 175.553 176.117 -0.934 0.000 1.059 169 I CA -0.931 59.948 61.300 -0.701 0.000 1.055 169 I CB 2.575 40.232 38.000 -0.573 0.000 1.243 169 I HN 0.754 nan 8.210 nan 0.000 0.425 170 G N 4.444 112.331 108.800 -1.523 0.000 2.646 170 G HA2 0.719 4.679 3.960 0.000 0.000 0.291 170 G HA3 0.719 4.679 3.960 0.000 0.000 0.291 170 G C -2.181 172.294 174.900 -0.708 0.000 1.445 170 G CA -0.448 44.030 45.100 -1.038 0.000 0.814 170 G HN 0.574 nan 8.290 nan 0.000 0.495 171 I N -0.112 120.302 120.570 -0.261 0.000 2.656 171 I HA 0.495 4.665 4.170 0.000 0.000 0.292 171 I C -0.346 175.762 176.117 -0.015 0.000 1.144 171 I CA -0.810 60.412 61.300 -0.129 0.000 1.038 171 I CB 1.716 39.600 38.000 -0.193 0.000 1.244 171 I HN 0.764 nan 8.210 nan 0.000 0.420 172 C N 7.863 127.192 119.300 0.047 0.000 2.576 172 C HA 0.462 4.922 4.460 0.000 0.000 0.401 172 C C 1.213 176.121 174.990 -0.136 0.000 1.314 172 C CA -0.336 58.741 59.018 0.100 0.000 1.855 172 C CB -1.062 26.779 27.740 0.169 0.000 2.537 172 C HN 0.672 nan 8.230 nan 0.000 0.578 173 I N 4.171 124.703 120.570 -0.063 0.000 3.833 173 I HA 0.589 4.759 4.170 0.000 0.000 0.328 173 I C 0.419 176.720 176.117 0.307 0.000 1.554 173 I CA 0.040 61.259 61.300 -0.136 0.000 1.116 173 I CB -0.246 37.703 38.000 -0.085 0.000 1.182 173 I HN 0.815 nan 8.210 nan 0.000 0.459 174 G N -0.149 108.842 108.800 0.317 0.000 2.380 174 G HA2 0.473 4.433 3.960 0.000 0.000 0.305 174 G HA3 0.473 4.433 3.960 0.000 0.000 0.305 174 G C -0.237 174.785 174.900 0.204 0.000 1.672 174 G CA 0.025 45.300 45.100 0.293 0.000 0.904 174 G HN 0.807 nan 8.290 nan 0.000 0.686 175 G N -0.092 108.808 108.800 0.166 0.000 2.598 175 G HA2 0.508 4.468 3.960 0.000 0.000 0.244 175 G HA3 0.508 4.468 3.960 0.000 0.000 0.244 175 G C 0.609 175.605 174.900 0.159 0.000 1.302 175 G CA 0.720 45.899 45.100 0.131 0.000 0.903 175 G HN 2.491 nan 8.290 nan 0.000 0.575 176 G N -1.837 107.058 108.800 0.159 0.000 2.690 176 G HA2 1.023 4.983 3.960 0.000 0.000 0.291 176 G HA3 1.023 4.983 3.960 0.000 0.000 0.291 176 G C -1.057 173.994 174.900 0.252 0.000 1.403 176 G CA 0.393 45.584 45.100 0.152 0.000 0.864 176 G HN 2.255 nan 8.290 nan 0.000 0.480 177 Y N -1.561 118.747 120.300 0.013 0.000 2.702 177 Y HA 0.596 5.146 4.550 0.000 0.000 0.336 177 Y C -1.766 174.126 175.900 -0.014 0.000 1.203 177 Y CA -1.665 56.434 58.100 -0.000 0.000 1.072 177 Y CB 0.947 39.408 38.460 0.002 0.000 1.327 177 Y HN 0.383 nan 8.280 nan 0.000 0.456 178 D N 3.074 123.503 120.400 0.047 0.000 2.313 178 D HA 0.341 4.981 4.640 0.000 0.000 0.239 178 D C -0.931 175.364 176.300 -0.008 0.000 1.142 178 D CA 0.077 54.042 54.000 -0.057 0.000 0.847 178 D CB 1.696 42.492 40.800 -0.006 0.000 1.082 178 D HN 0.700 nan 8.370 nan 0.000 0.480 179 M N 1.744 121.265 119.600 -0.131 0.000 2.268 179 M HA 0.335 4.815 4.480 0.000 0.000 0.344 179 M C -0.971 175.395 176.300 0.109 0.000 1.106 179 M CA -0.011 55.299 55.300 0.016 0.000 1.010 179 M CB 1.725 34.331 32.600 0.010 0.000 1.649 179 M HN 0.026 nan 8.290 nan 0.000 0.443 180 T N 4.365 118.996 114.554 0.128 0.000 2.812 180 T HA 0.728 5.078 4.350 0.000 0.000 0.282 180 T C -1.295 173.529 174.700 0.206 0.000 0.990 180 T CA -0.605 61.627 62.100 0.220 0.000 0.960 180 T CB 1.270 70.303 68.868 0.274 0.000 0.948 180 T HN 0.500 nan 8.240 nan 0.000 0.438 181 V N 3.561 123.578 119.914 0.172 0.000 2.483 181 V HA 0.377 4.497 4.120 0.000 0.000 0.297 181 V C 0.032 175.923 176.094 -0.338 0.000 1.027 181 V CA -0.908 61.304 62.300 -0.146 0.000 0.855 181 V CB 1.561 33.125 31.823 -0.432 0.000 0.995 181 V HN 0.952 nan 8.190 nan 0.000 0.424 182 E N 3.734 123.758 120.200 -0.292 0.000 2.199 182 E HA -0.280 4.070 4.350 0.000 0.000 0.208 182 E C 1.325 177.864 176.600 -0.102 0.000 1.310 182 E CA 1.124 57.372 56.400 -0.255 0.000 0.709 182 E CB -1.169 28.268 29.700 -0.438 0.000 1.127 182 E HN 1.601 nan 8.360 nan 0.000 0.354 183 G N -1.517 107.267 108.800 -0.027 0.000 2.184 183 G HA2 -0.396 3.564 3.960 0.000 0.000 0.264 183 G HA3 -0.396 3.564 3.960 0.000 0.000 0.264 183 G C 0.417 175.371 174.900 0.089 0.000 0.975 183 G CA 0.383 45.495 45.100 0.021 0.000 0.642 183 G HN 0.496 nan 8.290 nan 0.000 0.536 184 C N 1.781 121.165 119.300 0.139 0.000 2.255 184 C HA 0.699 5.159 4.460 0.000 0.000 0.326 184 C C 0.647 175.776 174.990 0.230 0.000 1.258 184 C CA -0.307 58.846 59.018 0.225 0.000 1.676 184 C CB 0.586 28.566 27.740 0.400 0.000 2.314 184 C HN 0.433 nan 8.230 nan 0.000 0.509 185 T N 3.250 117.855 114.554 0.086 0.000 2.771 185 T HA 0.545 4.895 4.350 0.000 0.000 0.281 185 T C -0.210 174.364 174.700 -0.211 0.000 0.982 185 T CA -0.233 61.857 62.100 -0.016 0.000 0.978 185 T CB 1.139 70.016 68.868 0.015 0.000 0.930 185 T HN 0.441 nan 8.240 nan 0.000 0.447 186 V N 3.038 122.676 119.914 -0.460 0.000 2.680 186 V HA 0.327 4.447 4.120 0.000 0.000 0.309 186 V C 0.096 175.954 176.094 -0.392 0.000 1.052 186 V CA -0.970 60.990 62.300 -0.566 0.000 0.908 186 V CB 2.173 33.309 31.823 -1.144 0.000 1.001 186 V HN 0.844 nan 8.190 nan 0.000 0.431 187 E N 4.668 124.704 120.200 -0.273 0.000 1.944 187 E HA 0.203 4.553 4.350 0.000 0.000 0.272 187 E C -0.410 176.044 176.600 -0.244 0.000 1.195 187 E CA -0.365 55.906 56.400 -0.215 0.000 0.926 187 E CB 0.482 30.105 29.700 -0.128 0.000 1.051 187 E HN 0.439 nan 8.360 nan 0.000 0.404 188 M N 3.808 123.190 119.600 -0.364 0.000 2.239 188 M HA 0.066 4.546 4.480 0.000 0.000 0.348 188 M C 0.405 176.606 176.300 -0.165 0.000 1.239 188 M CA 0.824 55.921 55.300 -0.338 0.000 1.114 188 M CB -0.047 32.119 32.600 -0.722 0.000 1.641 188 M HN 0.354 nan 8.290 nan 0.000 0.453 189 K N 1.627 121.989 120.400 -0.063 0.000 2.197 189 K HA 0.528 4.848 4.320 0.000 0.000 0.247 189 K C -0.825 175.825 176.600 0.083 0.000 1.077 189 K CA -0.855 55.452 56.287 0.034 0.000 0.882 189 K CB 0.867 33.392 32.500 0.042 0.000 1.396 189 K HN 0.300 nan 8.250 nan 0.000 0.482 190 F N 1.177 121.135 119.950 0.012 0.000 2.590 190 F HA 0.183 4.710 4.527 0.000 0.000 0.389 190 F C 1.229 177.035 175.800 0.010 0.000 1.049 190 F CA 2.225 60.239 58.000 0.025 0.000 1.199 190 F CB -0.030 38.988 39.000 0.029 0.000 1.058 190 F HN 0.924 nan 8.300 nan 0.000 0.556 191 G N 2.845 111.353 108.800 -0.485 0.000 2.217 191 G HA2 -0.270 3.690 3.960 0.000 0.000 0.246 191 G HA3 -0.270 3.690 3.960 0.000 0.000 0.246 191 G C 0.359 175.194 174.900 -0.109 0.000 0.990 191 G CA 0.077 45.000 45.100 -0.295 0.000 0.627 191 G HN 0.818 nan 8.290 nan 0.000 0.522 192 T N 1.699 116.221 114.554 -0.052 0.000 2.888 192 T HA 0.558 4.908 4.350 0.000 0.000 0.301 192 T C 0.509 175.255 174.700 0.077 0.000 1.001 192 T CA 0.749 62.869 62.100 0.032 0.000 1.147 192 T CB 1.636 70.520 68.868 0.027 0.000 0.931 192 T HN 1.430 nan 8.240 nan 0.000 0.541 193 A N 3.260 126.164 122.820 0.140 0.000 2.340 193 A HA 0.788 5.108 4.320 0.000 0.000 0.331 193 A C -0.884 176.849 177.584 0.247 0.000 1.140 193 A CA -0.968 51.118 52.037 0.083 0.000 0.801 193 A CB 0.811 19.841 19.000 0.049 0.000 1.234 193 A HN 0.886 nan 8.150 nan 0.000 0.469 194 Y N -1.368 118.941 120.300 0.014 0.000 2.536 194 Y HA 0.830 5.380 4.550 -0.000 0.000 0.347 194 Y C -1.610 174.156 175.900 -0.224 0.000 1.000 194 Y CA -2.278 55.774 58.100 -0.081 0.000 1.051 194 Y CB 1.299 39.653 38.460 -0.177 0.000 1.259 194 Y HN 0.398 nan 8.280 nan 0.000 0.468 195 F N 1.923 121.856 119.950 -0.030 0.000 2.659 195 F HA 0.519 5.046 4.527 0.000 0.000 0.342 195 F C -1.000 174.838 175.800 0.065 0.000 1.168 195 F CA -0.750 57.234 58.000 -0.028 0.000 1.003 195 F CB 1.537 40.513 39.000 -0.039 0.000 1.267 195 F HN 0.631 nan 8.300 nan 0.000 0.463 196 C N 3.431 122.834 119.300 0.173 0.000 2.264 196 C HA 0.394 4.854 4.460 0.000 0.000 0.324 196 C C 0.505 175.577 174.990 0.137 0.000 1.267 196 C CA -0.973 58.104 59.018 0.099 0.000 1.618 196 C CB -0.060 27.601 27.740 -0.132 0.000 2.278 196 C HN 0.637 nan 8.230 nan 0.000 0.499 197 E N 2.866 123.165 120.200 0.164 0.000 2.410 197 E HA 0.168 4.518 4.350 0.000 0.000 0.255 197 E C -2.205 174.477 176.600 0.138 0.000 1.194 197 E CA -1.348 55.142 56.400 0.150 0.000 0.955 197 E CB 0.074 29.854 29.700 0.134 0.000 0.988 197 E HN 0.376 nan 8.360 nan 0.000 0.461 198 P HA 0.016 nan 4.420 nan 0.000 0.264 198 P C -0.254 177.111 177.300 0.108 0.000 1.193 198 P CA 0.709 63.898 63.100 0.149 0.000 0.763 198 P CB 0.376 32.157 31.700 0.136 0.000 0.810 199 R N -0.414 120.141 120.500 0.092 0.000 3.892 199 R HA -0.174 4.166 4.340 0.000 0.000 0.441 199 R C -0.221 176.093 176.300 0.024 0.000 1.052 199 R CA 0.760 56.889 56.100 0.049 0.000 1.190 199 R CB -1.570 28.765 30.300 0.057 0.000 1.808 199 R HN 0.621 nan 8.270 nan 0.000 0.538 200 E N 1.506 121.729 120.200 0.038 0.000 2.316 200 E HA 0.042 4.392 4.350 0.000 0.000 0.275 200 E C -0.267 176.354 176.600 0.035 0.000 1.029 200 E CA -0.370 56.044 56.400 0.022 0.000 0.871 200 E CB 0.691 30.409 29.700 0.029 0.000 1.022 200 E HN 0.012 nan 8.360 nan 0.000 0.418 201 D N 3.110 123.491 120.400 -0.031 0.000 2.458 201 D HA -0.035 4.605 4.640 0.000 0.000 0.243 201 D C -0.724 175.594 176.300 0.030 0.000 1.146 201 D CA 0.577 54.544 54.000 -0.055 0.000 0.877 201 D CB 0.366 41.124 40.800 -0.070 0.000 1.176 201 D HN 0.439 nan 8.370 nan 0.000 0.461 202 H N 0.866 119.868 119.070 -0.114 0.000 3.046 202 H HA 0.712 5.268 4.556 -0.000 0.000 0.361 202 H C -0.523 174.681 175.328 -0.208 0.000 1.235 202 H CA -1.171 54.801 56.048 -0.127 0.000 1.146 202 H CB 1.017 30.626 29.762 -0.256 0.000 1.859 202 H HN 0.489 nan 8.280 nan 0.000 0.548 203 G N -0.549 108.086 108.800 -0.275 0.000 2.600 203 G HA2 0.720 4.680 3.960 0.000 0.000 0.293 203 G HA3 0.720 4.680 3.960 0.000 0.000 0.293 203 G C -1.924 172.772 174.900 -0.339 0.000 1.408 203 G CA -0.331 44.421 45.100 -0.581 0.000 0.782 203 G HN 1.009 nan 8.290 nan 0.000 0.482 204 A N -0.749 121.908 122.820 -0.273 0.000 2.594 204 A HA 0.786 5.106 4.320 0.000 0.000 0.296 204 A C -1.738 175.817 177.584 -0.049 0.000 1.061 204 A CA -0.362 51.645 52.037 -0.049 0.000 0.689 204 A CB 1.366 20.427 19.000 0.102 0.000 1.280 204 A HN 1.692 nan 8.150 nan 0.000 0.406 205 I N 1.142 121.736 120.570 0.041 0.000 2.722 205 I HA 0.508 4.678 4.170 0.000 0.000 0.295 205 I C -1.500 174.671 176.117 0.091 0.000 1.161 205 I CA -0.636 60.680 61.300 0.027 0.000 1.032 205 I CB 2.229 40.232 38.000 0.005 0.000 1.244 205 I HN 0.684 nan 8.210 nan 0.000 0.421 206 N N 6.072 124.806 118.700 0.056 0.000 2.511 206 N HA 0.405 5.145 4.740 0.000 0.000 0.249 206 N C -0.077 175.460 175.510 0.045 0.000 0.971 206 N CA -0.429 52.667 53.050 0.077 0.000 0.938 206 N CB 1.011 39.525 38.487 0.045 0.000 1.131 206 N HN 0.570 nan 8.380 nan 0.000 0.505 207 R N 0.973 121.501 120.500 0.047 0.000 2.300 207 R HA 0.235 4.575 4.340 0.000 0.000 0.199 207 R C 0.325 176.641 176.300 0.027 0.000 0.920 207 R CA -0.039 56.079 56.100 0.030 0.000 1.046 207 R CB 0.283 30.599 30.300 0.026 0.000 0.984 207 R HN 0.367 nan 8.270 nan 0.000 0.493 208 S N 0.652 116.373 115.700 0.035 0.000 2.617 208 S HA -0.020 4.450 4.470 0.000 0.000 0.259 208 S C 1.139 175.752 174.600 0.022 0.000 1.301 208 S CA -0.372 57.845 58.200 0.029 0.000 0.984 208 S CB 1.148 64.371 63.200 0.039 0.000 0.954 208 S HN 0.138 nan 8.310 nan 0.000 0.572 209 E N 0.635 120.846 120.200 0.019 0.000 2.076 209 E HA -0.001 4.349 4.350 0.000 0.000 0.190 209 E C -0.193 176.415 176.600 0.014 0.000 0.979 209 E CA 1.188 57.596 56.400 0.013 0.000 0.807 209 E CB 0.156 29.863 29.700 0.011 0.000 0.761 209 E HN 0.180 nan 8.360 nan 0.000 0.454 210 K N 2.073 122.484 120.400 0.019 0.000 2.218 210 K HA 0.085 4.405 4.320 0.000 0.000 0.276 210 K C -0.169 176.445 176.600 0.023 0.000 1.022 210 K CA -0.183 56.116 56.287 0.020 0.000 0.946 210 K CB 0.860 33.375 32.500 0.024 0.000 1.000 210 K HN 0.344 nan 8.250 nan 0.000 0.468 211 E N 0.330 120.539 120.200 0.014 0.000 2.438 211 E HA 0.030 4.380 4.350 0.000 0.000 0.261 211 E C -0.594 176.018 176.600 0.021 0.000 1.103 211 E CA -0.155 56.248 56.400 0.005 0.000 0.959 211 E CB 0.670 30.366 29.700 -0.007 0.000 0.958 211 E HN 0.246 nan 8.360 nan 0.000 0.447 212 S N 1.054 116.756 115.700 0.003 0.000 2.482 212 S HA 0.333 4.803 4.470 0.000 0.000 0.303 212 S C -1.131 173.457 174.600 -0.020 0.000 1.091 212 S CA -0.946 57.273 58.200 0.032 0.000 1.057 212 S CB 0.694 63.938 63.200 0.073 0.000 1.031 212 S HN 0.460 nan 8.310 nan 0.000 0.485 213 K N 2.205 122.628 120.400 0.039 0.000 2.207 213 K HA 0.652 4.972 4.320 0.000 0.000 0.255 213 K C -0.832 175.790 176.600 0.036 0.000 0.941 213 K CA -0.746 55.550 56.287 0.016 0.000 0.825 213 K CB 1.766 34.292 32.500 0.045 0.000 1.119 213 K HN 0.662 nan 8.250 nan 0.000 0.430 214 S N 1.497 117.195 115.700 -0.005 0.000 2.588 214 S HA 0.585 5.055 4.470 0.000 0.000 0.275 214 S C -0.564 174.031 174.600 -0.009 0.000 1.130 214 S CA -0.985 57.233 58.200 0.031 0.000 0.855 214 S CB 0.956 64.207 63.200 0.084 0.000 1.116 214 S HN 0.489 nan 8.310 nan 0.000 0.472 215 I N 2.416 122.967 120.570 -0.032 0.000 2.330 215 I HA 0.390 4.560 4.170 0.000 0.000 0.289 215 I C -0.616 175.438 176.117 -0.106 0.000 1.001 215 I CA -0.659 60.598 61.300 -0.072 0.000 1.193 215 I CB 1.130 39.062 38.000 -0.114 0.000 1.345 215 I HN 0.585 nan 8.210 nan 0.000 0.461 216 N N 8.047 126.694 118.700 -0.089 0.000 2.321 216 N HA 0.633 5.373 4.740 0.000 0.000 0.299 216 N C -0.934 174.402 175.510 -0.291 0.000 1.048 216 N CA -0.495 52.447 53.050 -0.180 0.000 0.836 216 N CB 3.027 41.479 38.487 -0.058 0.000 1.269 216 N HN 0.409 nan 8.380 nan 0.000 0.486 217 I N 1.750 122.014 120.570 -0.511 0.000 2.466 217 I HA 0.411 4.581 4.170 0.000 0.000 0.289 217 I C -1.056 174.592 176.117 -0.782 0.000 1.026 217 I CA -0.659 60.323 61.300 -0.529 0.000 1.078 217 I CB 1.269 39.008 38.000 -0.435 0.000 1.249 217 I HN 0.268 nan 8.210 nan 0.000 0.429 218 F N 5.652 125.299 119.950 -0.506 0.000 2.458 218 F HA 0.566 5.093 4.527 -0.000 0.000 0.336 218 F C -0.581 174.840 175.800 -0.632 0.000 1.114 218 F CA -0.546 57.218 58.000 -0.393 0.000 0.987 218 F CB 1.318 40.201 39.000 -0.195 0.000 1.130 218 F HN 0.150 nan 8.300 nan 0.000 0.458 219 F N 4.334 124.410 119.950 0.209 0.000 2.496 219 F HA 0.466 4.993 4.527 0.000 0.000 0.341 219 F C -2.341 173.563 175.800 0.173 0.000 1.134 219 F CA -2.261 55.856 58.000 0.196 0.000 0.968 219 F CB 1.188 40.316 39.000 0.213 0.000 1.205 219 F HN 0.213 nan 8.300 nan 0.000 0.436 220 P HA 0.333 nan 4.420 nan 0.000 0.293 220 P C -2.790 174.540 177.300 0.050 0.000 1.304 220 P CA -2.068 61.146 63.100 0.190 0.000 0.767 220 P CB 0.192 31.976 31.700 0.140 0.000 1.247 221 P HA 0.079 nan 4.420 nan 0.000 0.265 221 P C 0.759 177.893 177.300 -0.277 0.000 1.187 221 P CA 0.412 63.412 63.100 -0.166 0.000 0.766 221 P CB 0.353 31.925 31.700 -0.213 0.000 0.820 222 R N 2.444 122.620 120.500 -0.539 0.000 2.123 222 R HA 0.015 4.355 4.340 0.000 0.000 0.209 222 R C 1.015 176.822 176.300 -0.822 0.000 1.078 222 R CA 1.135 56.736 56.100 -0.831 0.000 1.028 222 R CB -0.148 29.235 30.300 -1.529 0.000 0.939 222 R HN 0.415 nan 8.270 nan 0.000 0.463 223 Y N -0.166 119.817 120.300 -0.528 0.000 2.500 223 Y HA 0.294 4.844 4.550 0.000 0.000 0.284 223 Y C 0.170 175.793 175.900 -0.461 0.000 1.118 223 Y CA -0.007 57.802 58.100 -0.484 0.000 1.241 223 Y CB 0.535 38.646 38.460 -0.583 0.000 1.171 223 Y HN -0.072 nan 8.280 nan 0.000 0.540 224 N N 1.876 120.331 118.700 -0.408 0.000 2.626 224 N HA 0.278 5.018 4.740 0.000 0.000 0.242 224 N C -0.654 174.660 175.510 -0.327 0.000 1.005 224 N CA -0.197 52.627 53.050 -0.377 0.000 0.905 224 N CB 1.298 39.428 38.487 -0.596 0.000 1.128 224 N HN 0.185 nan 8.380 nan 0.000 0.512 225 R N 0.000 120.371 120.500 -0.215 0.000 2.786 225 R HA 0.000 4.340 4.340 0.000 0.000 0.208 225 R CA 0.000 56.000 56.100 -0.167 0.000 0.921 225 R CB 0.000 30.219 30.300 -0.135 0.000 0.687 225 R HN 0.000 nan 8.270 nan 0.000 0.535