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 1g6v_1_A DATA FIRST_RESID 4 DATA SEQUENCE HWGYGKHNGP EHWHKDFPIA KGERQSPVDI DTHTAKYDPS LKPLSVSYDQ DATA SEQUENCE ATSLRILNNG HAFNVEFDDS QDKAVLKGGP LDGTYRLIQF HFHWGSLDGQ DATA SEQUENCE GSEHTVDKKK YAAELHLVHW NTXKYGDFGK AVQQPDGLAV LGIFLKVGSA DATA SEQUENCE KPGLQKVVDV LDSIKTKGKS ADFTNFDPRG LLPESLDYWT YPGSLTTPPL DATA SEQUENCE LECVTWIVLK EPISVSSEQV LKFRKLNFNG EGEPEELMVD NWRPAQPLKN DATA SEQUENCE RQIKASF 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 4 H HA 0.000 nan 4.556 nan 0.000 0.296 4 H C 0.000 175.331 175.328 0.006 0.000 0.993 4 H CA 0.000 56.041 56.048 -0.012 0.000 1.023 4 H CB 0.000 29.803 29.762 0.068 0.000 1.292 5 W N 2.682 123.946 121.300 -0.059 0.000 2.215 5 W HA 0.633 5.293 4.660 0.000 0.000 0.342 5 W C -0.408 176.017 176.519 -0.157 0.000 1.237 5 W CA 0.050 57.282 57.345 -0.188 0.000 1.283 5 W CB 0.551 29.655 29.460 -0.592 0.000 1.131 5 W HN 0.624 nan 8.180 nan 0.000 0.606 6 G N 0.697 109.585 108.800 0.146 0.000 2.548 6 G HA2 0.366 4.326 3.960 0.000 0.000 0.301 6 G HA3 0.366 4.326 3.960 0.000 0.000 0.301 6 G C -1.948 172.959 174.900 0.011 0.000 1.349 6 G CA -0.867 44.130 45.100 -0.171 0.000 0.792 6 G HN 0.459 nan 8.290 nan 0.000 0.481 7 Y N 0.927 121.221 120.300 -0.009 0.000 2.495 7 Y HA 0.342 4.892 4.550 0.000 0.000 0.293 7 Y C 1.953 177.801 175.900 -0.087 0.000 1.186 7 Y CA 0.107 58.216 58.100 0.016 0.000 1.266 7 Y CB 0.278 38.783 38.460 0.074 0.000 1.101 7 Y HN 0.661 nan 8.280 nan 0.000 0.517 8 G N 0.579 109.367 108.800 -0.021 0.000 2.529 8 G HA2 -0.042 3.918 3.960 0.000 0.000 0.234 8 G HA3 -0.042 3.918 3.960 0.000 0.000 0.234 8 G C 1.123 176.022 174.900 -0.002 0.000 1.527 8 G CA -0.021 45.069 45.100 -0.017 0.000 1.062 8 G HN 0.288 nan 8.290 nan 0.000 0.558 9 K N -1.897 118.500 120.400 -0.005 0.000 2.287 9 K HA 0.146 4.466 4.320 0.000 0.000 0.199 9 K C 1.961 178.705 176.600 0.240 0.000 1.061 9 K CA 0.212 56.515 56.287 0.027 0.000 0.976 9 K CB 0.132 32.584 32.500 -0.079 0.000 0.898 9 K HN 0.617 nan 8.250 nan 0.000 0.492 10 H N -0.095 119.050 119.070 0.126 0.000 2.539 10 H HA 0.094 4.650 4.556 0.000 0.000 0.269 10 H C 0.303 175.746 175.328 0.191 0.000 0.980 10 H CA 0.366 56.479 56.048 0.108 0.000 1.152 10 H CB 0.492 30.267 29.762 0.022 0.000 1.407 10 H HN 0.315 nan 8.280 nan 0.000 0.564 11 N N -0.257 118.660 118.700 0.361 0.000 2.116 11 N HA 0.033 4.773 4.740 0.000 0.000 0.230 11 N C 0.746 176.479 175.510 0.372 0.000 1.326 11 N CA 0.056 53.322 53.050 0.360 0.000 0.867 11 N CB -0.006 38.626 38.487 0.242 0.000 1.174 11 N HN 0.063 nan 8.380 nan 0.000 0.506 12 G N 2.257 111.157 108.800 0.167 0.000 2.712 12 G HA2 0.147 4.107 3.960 0.000 0.000 0.258 12 G HA3 0.147 4.107 3.960 0.000 0.000 0.258 12 G C -0.995 173.453 174.900 -0.754 0.000 1.241 12 G CA -0.622 44.391 45.100 -0.146 0.000 0.923 12 G HN -0.024 nan 8.290 nan 0.000 0.548 13 P HA -0.193 nan 4.420 nan 0.000 0.219 13 P C 1.320 177.803 177.300 -1.362 0.000 1.144 13 P CA 1.762 63.407 63.100 -2.425 0.000 0.806 13 P CB 0.133 30.914 31.700 -1.532 0.000 0.771 14 E N 0.158 119.804 120.200 -0.924 0.000 2.033 14 E HA -0.185 4.165 4.350 0.000 0.000 0.189 14 E C 1.562 177.820 176.600 -0.571 0.000 0.979 14 E CA 1.176 57.135 56.400 -0.736 0.000 0.802 14 E CB -1.566 27.686 29.700 -0.746 0.000 0.763 14 E HN 0.392 nan 8.360 nan 0.000 0.449 15 H N -0.768 118.224 119.070 -0.131 0.000 2.562 15 H HA 0.005 4.561 4.556 0.000 0.000 0.274 15 H C 1.008 176.549 175.328 0.354 0.000 1.038 15 H CA 0.321 56.447 56.048 0.130 0.000 1.161 15 H CB -0.395 29.457 29.762 0.150 0.000 1.318 15 H HN 0.283 nan 8.280 nan 0.000 0.617 16 W N 1.047 122.393 121.300 0.077 0.000 2.407 16 W HA -0.084 4.576 4.660 0.000 0.000 0.305 16 W C 2.447 179.104 176.519 0.231 0.000 1.196 16 W CA 1.122 58.529 57.345 0.104 0.000 1.311 16 W CB -1.212 28.197 29.460 -0.085 0.000 1.135 16 W HN 0.554 nan 8.180 nan 0.000 0.514 17 H N -0.766 118.459 119.070 0.259 0.000 2.561 17 H HA -0.032 4.524 4.556 0.000 0.000 0.289 17 H C 1.659 177.063 175.328 0.127 0.000 1.054 17 H CA 1.226 57.369 56.048 0.159 0.000 1.210 17 H CB -0.149 29.665 29.762 0.087 0.000 1.353 17 H HN 0.127 nan 8.280 nan 0.000 0.601 18 K N 0.627 121.248 120.400 0.367 0.000 1.995 18 K HA -0.072 4.248 4.320 0.000 0.000 0.207 18 K C 1.497 178.130 176.600 0.054 0.000 1.041 18 K CA 1.379 57.748 56.287 0.137 0.000 0.942 18 K CB 0.180 32.812 32.500 0.221 0.000 0.731 18 K HN 0.340 nan 8.250 nan 0.000 0.439 19 D N -0.492 119.951 120.400 0.072 0.000 2.271 19 D HA 0.004 4.644 4.640 0.000 0.000 0.206 19 D C -0.099 175.913 176.300 -0.481 0.000 0.967 19 D CA 0.793 54.685 54.000 -0.180 0.000 0.867 19 D CB 0.351 41.048 40.800 -0.171 0.000 0.960 19 D HN 0.043 nan 8.370 nan 0.000 0.509 20 F N 1.466 121.411 119.950 -0.008 0.000 2.449 20 F HA 0.243 4.770 4.527 0.000 0.000 0.344 20 F C -1.543 174.264 175.800 0.012 0.000 1.180 20 F CA -1.972 55.999 58.000 -0.048 0.000 1.209 20 F CB 1.635 40.536 39.000 -0.163 0.000 1.440 20 F HN -0.197 nan 8.300 nan 0.000 0.526 21 P HA -0.234 nan 4.420 nan 0.000 0.220 21 P C 1.754 179.111 177.300 0.096 0.000 1.144 21 P CA 1.285 64.430 63.100 0.075 0.000 0.800 21 P CB 0.504 32.209 31.700 0.008 0.000 0.772 22 I N -0.293 120.341 120.570 0.107 0.000 3.083 22 I HA -0.053 4.117 4.170 0.000 0.000 0.273 22 I C 1.977 178.149 176.117 0.092 0.000 1.297 22 I CA 0.465 61.817 61.300 0.086 0.000 1.452 22 I CB -0.528 37.517 38.000 0.076 0.000 1.078 22 I HN -0.152 nan 8.210 nan 0.000 0.484 23 A N -0.061 122.837 122.820 0.130 0.000 2.248 23 A HA -0.038 4.282 4.320 0.000 0.000 0.210 23 A C 1.434 179.078 177.584 0.100 0.000 1.174 23 A CA 0.812 52.926 52.037 0.127 0.000 0.750 23 A CB -0.349 18.772 19.000 0.203 0.000 0.780 23 A HN 0.280 nan 8.150 nan 0.000 0.478 24 K N 0.137 120.594 120.400 0.095 0.000 2.646 24 K HA 0.227 4.547 4.320 0.000 0.000 0.206 24 K C 0.688 177.319 176.600 0.051 0.000 1.069 24 K CA 0.261 56.592 56.287 0.073 0.000 1.067 24 K CB 0.021 32.576 32.500 0.092 0.000 0.807 24 K HN 0.268 nan 8.250 nan 0.000 0.482 25 G N 0.755 109.586 108.800 0.051 0.000 2.616 25 G HA2 0.100 4.060 3.960 0.000 0.000 0.268 25 G HA3 0.100 4.060 3.960 0.000 0.000 0.268 25 G C 0.370 175.294 174.900 0.041 0.000 1.213 25 G CA -0.312 44.815 45.100 0.045 0.000 0.926 25 G HN 0.110 nan 8.290 nan 0.000 0.523 26 E N -0.959 119.266 120.200 0.042 0.000 2.299 26 E HA 0.008 4.358 4.350 0.000 0.000 0.193 26 E C 1.140 177.773 176.600 0.056 0.000 0.998 26 E CA 0.422 56.846 56.400 0.040 0.000 0.851 26 E CB 0.141 29.863 29.700 0.037 0.000 0.795 26 E HN 0.549 nan 8.360 nan 0.000 0.492 27 R N 1.100 121.646 120.500 0.077 0.000 2.396 27 R HA 0.300 4.640 4.340 0.000 0.000 0.292 27 R C -0.567 175.810 176.300 0.127 0.000 1.240 27 R CA -0.514 55.659 56.100 0.121 0.000 1.270 27 R CB 0.598 30.982 30.300 0.140 0.000 1.108 27 R HN -0.161 nan 8.270 nan 0.000 0.573 28 Q N 1.264 121.125 119.800 0.101 0.000 2.348 28 Q HA 0.496 4.836 4.340 0.000 0.000 0.271 28 Q C -0.754 175.281 176.000 0.059 0.000 1.067 28 Q CA -0.761 55.089 55.803 0.078 0.000 0.839 28 Q CB 2.761 31.520 28.738 0.034 0.000 1.354 28 Q HN 0.588 nan 8.270 nan 0.000 0.447 29 S N 1.655 117.366 115.700 0.017 0.000 2.634 29 S HA 0.685 5.155 4.470 0.000 0.000 0.296 29 S C -2.367 172.125 174.600 -0.179 0.000 1.104 29 S CA -1.075 57.036 58.200 -0.148 0.000 0.920 29 S CB 2.139 65.132 63.200 -0.345 0.000 1.111 29 S HN 0.435 nan 8.310 nan 0.000 0.493 30 P HA 0.485 nan 4.420 nan 0.000 0.307 30 P C -0.837 176.155 177.300 -0.514 0.000 1.306 30 P CA -0.294 62.342 63.100 -0.773 0.000 0.742 30 P CB 0.365 31.602 31.700 -0.772 0.000 1.349 31 V N -5.431 114.134 119.914 -0.582 0.000 3.258 31 V HA 0.551 4.671 4.120 0.000 0.000 0.299 31 V C -1.507 174.439 176.094 -0.248 0.000 1.376 31 V CA -0.986 61.100 62.300 -0.356 0.000 1.063 31 V CB 1.400 32.944 31.823 -0.465 0.000 1.103 31 V HN 0.444 nan 8.190 nan 0.000 0.451 32 D N 0.756 121.036 120.400 -0.200 0.000 2.280 32 D HA 0.536 5.176 4.640 0.000 0.000 0.236 32 D C -0.356 175.823 176.300 -0.200 0.000 1.082 32 D CA -0.365 53.542 54.000 -0.154 0.000 0.834 32 D CB 1.089 41.812 40.800 -0.128 0.000 1.100 32 D HN 0.705 nan 8.370 nan 0.000 0.486 33 I N 3.194 123.627 120.570 -0.229 0.000 2.301 33 I HA 0.127 4.297 4.170 0.000 0.000 0.292 33 I C 0.163 176.082 176.117 -0.331 0.000 1.046 33 I CA -0.532 60.558 61.300 -0.350 0.000 1.282 33 I CB 0.921 38.553 38.000 -0.613 0.000 1.409 33 I HN 0.350 nan 8.210 nan 0.000 0.484 34 D N 5.717 125.971 120.400 -0.243 0.000 2.422 34 D HA 0.014 4.654 4.640 0.000 0.000 0.227 34 D C 1.593 177.768 176.300 -0.209 0.000 1.190 34 D CA -0.176 53.712 54.000 -0.188 0.000 0.905 34 D CB 1.008 41.747 40.800 -0.102 0.000 1.034 34 D HN 0.691 nan 8.370 nan 0.000 0.507 35 T N 1.136 115.511 114.554 -0.299 0.000 2.848 35 T HA -0.251 4.099 4.350 0.000 0.000 0.269 35 T C 1.092 175.646 174.700 -0.244 0.000 1.081 35 T CA 1.151 63.090 62.100 -0.268 0.000 1.125 35 T CB -0.274 68.396 68.868 -0.331 0.000 0.848 35 T HN 0.443 nan 8.240 nan 0.000 0.503 36 H N 0.370 119.436 119.070 -0.007 0.000 2.568 36 H HA 0.386 4.942 4.556 0.000 0.000 0.302 36 H C 0.801 176.130 175.328 0.001 0.000 1.065 36 H CA 0.190 56.237 56.048 -0.002 0.000 1.140 36 H CB 0.148 29.905 29.762 -0.009 0.000 1.474 36 H HN 0.476 nan 8.280 nan 0.000 0.545 37 T N -1.436 113.156 114.554 0.063 0.000 3.046 37 T HA 0.213 4.563 4.350 0.000 0.000 0.270 37 T C 1.072 175.805 174.700 0.055 0.000 0.920 37 T CA -0.030 62.098 62.100 0.046 0.000 0.874 37 T CB 0.645 69.515 68.868 0.003 0.000 1.214 37 T HN 0.366 nan 8.240 nan 0.000 0.536 38 A N 3.281 126.144 122.820 0.071 0.000 2.522 38 A HA 0.402 4.722 4.320 0.000 0.000 0.256 38 A C 0.429 178.107 177.584 0.156 0.000 1.086 38 A CA -0.048 52.073 52.037 0.141 0.000 0.763 38 A CB -0.239 18.914 19.000 0.255 0.000 1.024 38 A HN 0.546 nan 8.150 nan 0.000 0.502 39 K N 3.214 123.696 120.400 0.137 0.000 2.183 39 K HA 0.518 4.838 4.320 0.000 0.000 0.274 39 K C -0.565 176.108 176.600 0.122 0.000 1.009 39 K CA -0.623 55.726 56.287 0.103 0.000 0.888 39 K CB 0.772 33.276 32.500 0.006 0.000 1.078 39 K HN 0.648 nan 8.250 nan 0.000 0.459 40 Y N -0.267 120.071 120.300 0.063 0.000 2.326 40 Y HA 0.388 4.938 4.550 0.000 0.000 0.333 40 Y C -0.553 175.380 175.900 0.054 0.000 1.240 40 Y CA -0.777 57.360 58.100 0.061 0.000 1.365 40 Y CB 0.949 39.431 38.460 0.036 0.000 1.289 40 Y HN 0.677 nan 8.280 nan 0.000 0.548 41 D N 3.824 124.262 120.400 0.063 0.000 2.602 41 D HA 0.241 4.881 4.640 0.000 0.000 0.245 41 D C -2.271 174.067 176.300 0.063 0.000 1.325 41 D CA -2.507 51.485 54.000 -0.014 0.000 0.952 41 D CB 1.832 42.632 40.800 0.001 0.000 1.317 41 D HN 0.426 nan 8.370 nan 0.000 0.577 42 P HA -0.002 nan 4.420 nan 0.000 0.239 42 P C 0.436 177.766 177.300 0.050 0.000 1.184 42 P CA 0.267 63.414 63.100 0.079 0.000 0.760 42 P CB 0.419 32.170 31.700 0.086 0.000 0.884 43 S N -0.914 114.811 115.700 0.041 0.000 2.535 43 S HA 0.123 4.594 4.470 0.000 0.000 0.214 43 S C 0.671 175.300 174.600 0.049 0.000 0.980 43 S CA -0.204 58.019 58.200 0.038 0.000 0.907 43 S CB -0.134 63.085 63.200 0.031 0.000 0.790 43 S HN 0.055 nan 8.310 nan 0.000 0.510 44 L N 2.721 123.980 121.223 0.060 0.000 2.326 44 L HA 0.385 4.725 4.340 0.000 0.000 0.278 44 L C 0.247 177.160 176.870 0.071 0.000 1.092 44 L CA 0.378 55.267 54.840 0.083 0.000 0.810 44 L CB 0.634 42.737 42.059 0.075 0.000 1.153 44 L HN 0.004 nan 8.230 nan 0.000 0.439 45 K N 3.386 123.842 120.400 0.094 0.000 2.306 45 K HA 0.621 4.941 4.320 0.000 0.000 0.236 45 K C -2.471 174.195 176.600 0.110 0.000 1.013 45 K CA -1.864 54.462 56.287 0.065 0.000 0.857 45 K CB 0.714 33.233 32.500 0.033 0.000 1.214 45 K HN 0.271 nan 8.250 nan 0.000 0.449 46 P HA 0.021 nan 4.420 nan 0.000 0.269 46 P C -0.604 176.718 177.300 0.036 0.000 1.215 46 P CA -0.253 62.892 63.100 0.076 0.000 0.780 46 P CB 0.458 32.160 31.700 0.004 0.000 0.898 47 L N 2.103 123.333 121.223 0.011 0.000 2.455 47 L HA 0.062 4.402 4.340 0.000 0.000 0.272 47 L C -0.054 176.699 176.870 -0.195 0.000 1.174 47 L CA 0.459 55.173 54.840 -0.210 0.000 0.869 47 L CB 0.205 42.053 42.059 -0.353 0.000 1.130 47 L HN 0.379 nan 8.230 nan 0.000 0.474 48 S N 4.133 119.703 115.700 -0.217 0.000 2.434 48 S HA 0.294 4.764 4.470 0.000 0.000 0.318 48 S C -0.196 174.238 174.600 -0.276 0.000 1.062 48 S CA -0.611 57.470 58.200 -0.198 0.000 1.116 48 S CB 0.994 64.108 63.200 -0.144 0.000 0.977 48 S HN 0.391 nan 8.310 nan 0.000 0.480 49 V N 3.329 123.038 119.914 -0.341 0.000 2.217 49 V HA 0.200 4.320 4.120 0.000 0.000 0.264 49 V C 0.336 176.123 176.094 -0.512 0.000 1.107 49 V CA -0.513 61.439 62.300 -0.580 0.000 0.913 49 V CB 0.349 31.737 31.823 -0.724 0.000 1.153 49 V HN 0.792 nan 8.190 nan 0.000 0.469 50 S N 3.394 118.927 115.700 -0.279 0.000 4.183 50 S HA 0.272 4.742 4.470 0.000 0.000 0.195 50 S C 0.597 175.262 174.600 0.109 0.000 1.421 50 S CA -0.307 57.840 58.200 -0.088 0.000 0.920 50 S CB -0.543 62.635 63.200 -0.037 0.000 1.525 50 S HN 0.725 nan 8.310 nan 0.000 0.447 51 Y N 1.560 121.831 120.300 -0.049 0.000 2.627 51 Y HA -0.022 4.528 4.550 0.000 0.000 0.339 51 Y C 1.779 177.667 175.900 -0.019 0.000 1.137 51 Y CA -0.908 57.167 58.100 -0.042 0.000 1.361 51 Y CB -0.212 38.212 38.460 -0.060 0.000 1.180 51 Y HN 0.558 nan 8.280 nan 0.000 0.512 52 D N 0.432 120.909 120.400 0.128 0.000 2.103 52 D HA -0.266 4.374 4.640 0.000 0.000 0.190 52 D C 0.715 177.059 176.300 0.074 0.000 0.997 52 D CA 1.424 55.469 54.000 0.074 0.000 0.833 52 D CB -0.296 40.529 40.800 0.042 0.000 0.961 52 D HN 0.451 nan 8.370 nan 0.000 0.447 53 Q N 0.523 120.368 119.800 0.074 0.000 2.201 53 Q HA 0.460 4.801 4.340 0.000 0.000 0.217 53 Q C 0.069 176.126 176.000 0.095 0.000 0.860 53 Q CA -0.341 55.505 55.803 0.071 0.000 0.984 53 Q CB 0.838 29.610 28.738 0.056 0.000 1.095 53 Q HN 0.276 nan 8.270 nan 0.000 0.477 54 A N 1.336 124.218 122.820 0.103 0.000 2.566 54 A HA 0.116 4.436 4.320 0.000 0.000 0.245 54 A C 0.075 177.826 177.584 0.278 0.000 1.056 54 A CA 0.538 52.654 52.037 0.131 0.000 0.757 54 A CB 0.126 19.122 19.000 -0.007 0.000 0.979 54 A HN 0.148 nan 8.150 nan 0.000 0.508 55 T N 2.955 117.728 114.554 0.364 0.000 2.912 55 T HA 0.414 4.764 4.350 0.000 0.000 0.326 55 T C 0.270 175.017 174.700 0.078 0.000 1.080 55 T CA -0.016 62.215 62.100 0.219 0.000 1.000 55 T CB 0.505 69.443 68.868 0.117 0.000 1.008 55 T HN 0.942 nan 8.240 nan 0.000 0.473 56 S N 3.539 119.084 115.700 -0.258 0.000 2.564 56 S HA 0.417 4.887 4.470 0.000 0.000 0.278 56 S C 0.901 175.270 174.600 -0.385 0.000 1.333 56 S CA -0.745 56.903 58.200 -0.921 0.000 1.048 56 S CB 0.707 63.436 63.200 -0.786 0.000 0.900 56 S HN 0.612 nan 8.310 nan 0.000 0.505 57 L N 1.033 122.052 121.223 -0.339 0.000 2.624 57 L HA 0.355 4.695 4.340 0.000 0.000 0.222 57 L C 0.203 177.013 176.870 -0.100 0.000 1.046 57 L CA -0.054 54.692 54.840 -0.156 0.000 0.872 57 L CB 0.094 42.095 42.059 -0.097 0.000 1.190 57 L HN 0.820 nan 8.230 nan 0.000 0.487 58 R N -0.641 119.798 120.500 -0.102 0.000 2.633 58 R HA 0.393 4.733 4.340 0.000 0.000 0.256 58 R C -1.254 175.006 176.300 -0.067 0.000 1.131 58 R CA -0.446 55.632 56.100 -0.037 0.000 0.994 58 R CB 0.866 31.143 30.300 -0.039 0.000 1.261 58 R HN -0.095 nan 8.270 nan 0.000 0.446 59 I N 2.595 123.128 120.570 -0.062 0.000 2.823 59 I HA 0.465 4.635 4.170 0.000 0.000 0.290 59 I C -0.874 175.191 176.117 -0.087 0.000 1.091 59 I CA -0.827 60.371 61.300 -0.170 0.000 1.365 59 I CB 1.157 38.934 38.000 -0.372 0.000 1.427 59 I HN 0.747 nan 8.210 nan 0.000 0.583 60 L N 6.341 127.544 121.223 -0.034 0.000 2.705 60 L HA 0.327 4.667 4.340 0.000 0.000 0.260 60 L C -1.272 175.623 176.870 0.042 0.000 0.921 60 L CA -0.442 54.391 54.840 -0.012 0.000 0.948 60 L CB 1.414 43.456 42.059 -0.029 0.000 1.427 60 L HN 0.529 nan 8.230 nan 0.000 0.432 61 N N 3.275 121.993 118.700 0.030 0.000 2.401 61 N HA 0.166 4.906 4.740 0.000 0.000 0.255 61 N C 0.064 175.573 175.510 -0.002 0.000 1.110 61 N CA 0.080 53.162 53.050 0.054 0.000 0.949 61 N CB 0.788 39.298 38.487 0.039 0.000 1.110 61 N HN 0.810 nan 8.380 nan 0.000 0.490 62 N N 3.313 121.973 118.700 -0.066 0.000 2.280 62 N HA 0.113 4.853 4.740 0.000 0.000 0.192 62 N C 1.004 176.416 175.510 -0.164 0.000 1.109 62 N CA 0.621 53.589 53.050 -0.136 0.000 0.855 62 N CB 0.241 38.599 38.487 -0.216 0.000 0.974 62 N HN 0.644 nan 8.380 nan 0.000 0.482 63 G N 0.365 109.106 108.800 -0.099 0.000 2.229 63 G HA2 -0.200 3.760 3.960 0.000 0.000 0.189 63 G HA3 -0.200 3.760 3.960 0.000 0.000 0.189 63 G C 0.334 175.401 174.900 0.278 0.000 1.000 63 G CA 0.234 45.377 45.100 0.072 0.000 0.663 63 G HN 0.664 nan 8.290 nan 0.000 0.493 64 H N -1.270 117.965 119.070 0.275 0.000 3.770 64 H HA 0.691 5.247 4.556 0.000 0.000 0.264 64 H C 0.504 176.000 175.328 0.279 0.000 1.164 64 H CA 0.636 56.962 56.048 0.463 0.000 1.158 64 H CB -0.178 29.873 29.762 0.481 0.000 1.653 64 H HN 1.590 nan 8.280 nan 0.000 0.795 65 A N 1.109 123.957 122.820 0.047 0.000 2.351 65 A HA 0.458 4.778 4.320 0.000 0.000 0.296 65 A C -2.099 175.576 177.584 0.151 0.000 1.028 65 A CA -0.600 51.485 52.037 0.079 0.000 0.575 65 A CB 0.120 19.110 19.000 -0.017 0.000 1.461 65 A HN 0.244 nan 8.150 nan 0.000 0.589 66 F N 0.340 120.417 119.950 0.211 0.000 2.518 66 F HA 0.753 5.280 4.527 0.000 0.000 0.323 66 F C -0.556 175.312 175.800 0.114 0.000 1.129 66 F CA -0.857 57.205 58.000 0.102 0.000 0.920 66 F CB 1.070 40.121 39.000 0.086 0.000 1.160 66 F HN 0.537 nan 8.300 nan 0.000 0.440 67 N N 1.885 120.634 118.700 0.082 0.000 2.456 67 N HA 0.622 5.362 4.740 0.000 0.000 0.296 67 N C -1.517 173.938 175.510 -0.092 0.000 1.102 67 N CA -1.171 51.863 53.050 -0.028 0.000 0.924 67 N CB 2.644 41.080 38.487 -0.086 0.000 1.186 67 N HN 0.461 nan 8.380 nan 0.000 0.492 68 V N 1.756 121.478 119.914 -0.320 0.000 2.257 68 V HA 0.135 4.255 4.120 0.000 0.000 0.269 68 V C -0.019 175.887 176.094 -0.314 0.000 1.040 68 V CA -0.535 61.490 62.300 -0.458 0.000 0.813 68 V CB 0.285 31.519 31.823 -0.981 0.000 1.065 68 V HN 0.650 nan 8.190 nan 0.000 0.457 69 E N 3.155 123.242 120.200 -0.189 0.000 2.413 69 E HA 0.306 4.657 4.350 0.000 0.000 0.263 69 E C -1.025 175.483 176.600 -0.154 0.000 1.015 69 E CA 0.365 56.706 56.400 -0.098 0.000 0.916 69 E CB 0.743 30.393 29.700 -0.082 0.000 0.947 69 E HN 0.476 nan 8.360 nan 0.000 0.440 70 F N 0.911 120.827 119.950 -0.057 0.000 2.561 70 F HA 0.160 4.687 4.527 0.000 0.000 0.321 70 F C 0.230 176.034 175.800 0.007 0.000 1.065 70 F CA -0.963 57.028 58.000 -0.015 0.000 0.934 70 F CB 1.606 40.592 39.000 -0.024 0.000 1.215 70 F HN 0.328 nan 8.300 nan 0.000 0.471 71 D N 1.049 121.570 120.400 0.201 0.000 2.348 71 D HA 0.149 4.789 4.640 0.000 0.000 0.253 71 D C -0.190 176.216 176.300 0.176 0.000 1.161 71 D CA 0.037 54.123 54.000 0.144 0.000 0.876 71 D CB 0.676 41.538 40.800 0.103 0.000 1.160 71 D HN 0.507 nan 8.370 nan 0.000 0.459 72 D N 0.887 121.399 120.400 0.187 0.000 2.599 72 D HA -0.024 4.616 4.640 0.000 0.000 0.249 72 D C 1.158 177.603 176.300 0.242 0.000 1.313 72 D CA -0.104 54.037 54.000 0.236 0.000 0.815 72 D CB -0.476 40.572 40.800 0.413 0.000 1.077 72 D HN 0.245 nan 8.370 nan 0.000 0.492 73 S N 0.022 115.824 115.700 0.169 0.000 2.402 73 S HA -0.215 4.255 4.470 0.000 0.000 0.233 73 S C 0.954 175.634 174.600 0.134 0.000 1.030 73 S CA 0.894 59.181 58.200 0.145 0.000 1.003 73 S CB -0.577 62.682 63.200 0.097 0.000 0.813 73 S HN 0.600 nan 8.310 nan 0.000 0.477 74 Q N -0.545 119.318 119.800 0.104 0.000 2.857 74 Q HA 0.429 4.769 4.340 0.000 0.000 0.319 74 Q C -1.729 174.290 176.000 0.031 0.000 0.963 74 Q CA -1.049 54.793 55.803 0.064 0.000 0.770 74 Q CB 0.300 29.068 28.738 0.049 0.000 1.492 74 Q HN -0.022 nan 8.270 nan 0.000 0.493 75 D N 1.069 121.470 120.400 0.002 0.000 2.767 75 D HA 0.069 4.710 4.640 0.000 0.000 0.231 75 D C 0.291 176.597 176.300 0.011 0.000 1.105 75 D CA 0.251 54.240 54.000 -0.019 0.000 1.024 75 D CB 0.358 41.138 40.800 -0.032 0.000 1.123 75 D HN 0.361 nan 8.370 nan 0.000 0.470 76 K N 0.359 120.777 120.400 0.029 0.000 2.044 76 K HA 0.046 4.366 4.320 0.000 0.000 0.204 76 K C 0.917 177.550 176.600 0.055 0.000 1.049 76 K CA 0.607 56.923 56.287 0.048 0.000 0.945 76 K CB 0.432 32.974 32.500 0.070 0.000 0.724 76 K HN 0.093 nan 8.250 nan 0.000 0.440 77 A N 1.857 124.701 122.820 0.040 0.000 2.363 77 A HA 0.455 4.775 4.320 0.000 0.000 0.296 77 A C -0.494 177.163 177.584 0.121 0.000 1.237 77 A CA -0.747 51.334 52.037 0.074 0.000 0.773 77 A CB 0.839 19.748 19.000 -0.152 0.000 1.153 77 A HN 0.033 nan 8.150 nan 0.000 0.473 78 V N 0.799 120.815 119.914 0.169 0.000 2.864 78 V HA 0.818 4.938 4.120 0.000 0.000 0.314 78 V C -0.528 175.611 176.094 0.075 0.000 1.073 78 V CA -0.995 61.368 62.300 0.104 0.000 0.956 78 V CB 1.810 33.638 31.823 0.008 0.000 1.023 78 V HN 0.824 nan 8.190 nan 0.000 0.435 79 L N 3.845 125.065 121.223 -0.004 0.000 2.325 79 L HA 0.701 5.041 4.340 0.000 0.000 0.281 79 L C -0.147 176.651 176.870 -0.121 0.000 1.004 79 L CA -0.319 54.411 54.840 -0.182 0.000 0.823 79 L CB 1.382 43.132 42.059 -0.516 0.000 1.236 79 L HN 1.114 nan 8.230 nan 0.000 0.415 80 K N 2.840 123.157 120.400 -0.138 0.000 1.961 80 K HA 0.820 5.140 4.320 0.000 0.000 0.247 80 K C 0.487 177.012 176.600 -0.124 0.000 0.976 80 K CA -0.423 55.815 56.287 -0.082 0.000 0.828 80 K CB 0.135 32.603 32.500 -0.053 0.000 1.585 80 K HN 0.551 nan 8.250 nan 0.000 0.537 81 G N -0.168 108.583 108.800 -0.081 0.000 2.582 81 G HA2 -0.010 3.950 3.960 0.000 0.000 0.300 81 G HA3 -0.010 3.950 3.960 0.000 0.000 0.300 81 G C 0.740 175.578 174.900 -0.103 0.000 1.300 81 G CA 0.986 46.041 45.100 -0.076 0.000 0.959 81 G HN 1.637 nan 8.290 nan 0.000 0.548 82 G N -1.170 107.575 108.800 -0.091 0.000 2.582 82 G HA2 -0.052 3.908 3.960 0.000 0.000 0.288 82 G HA3 -0.052 3.908 3.960 0.000 0.000 0.288 82 G C -0.448 174.454 174.900 0.004 0.000 1.247 82 G CA 1.763 46.791 45.100 -0.119 0.000 0.972 82 G HN 1.458 nan 8.290 nan 0.000 0.557 83 P HA 0.263 nan 4.420 nan 0.000 0.257 83 P C 1.042 178.332 177.300 -0.017 0.000 1.241 83 P CA 0.082 63.210 63.100 0.047 0.000 0.816 83 P CB 0.182 31.947 31.700 0.107 0.000 1.150 84 L N 0.706 121.872 121.223 -0.094 0.000 2.472 84 L HA 0.226 4.566 4.340 0.000 0.000 0.260 84 L C 0.751 177.644 176.870 0.038 0.000 1.209 84 L CA 0.378 55.184 54.840 -0.057 0.000 0.817 84 L CB 0.010 41.963 42.059 -0.176 0.000 1.106 84 L HN -0.135 nan 8.230 nan 0.000 0.479 85 D N 0.751 121.221 120.400 0.117 0.000 2.443 85 D HA 0.521 5.161 4.640 0.000 0.000 0.281 85 D C -0.208 176.133 176.300 0.068 0.000 1.210 85 D CA 0.238 54.283 54.000 0.074 0.000 0.875 85 D CB 0.627 41.461 40.800 0.056 0.000 1.125 85 D HN 0.697 nan 8.370 nan 0.000 0.503 86 G N 0.421 109.257 108.800 0.060 0.000 2.373 86 G HA2 0.241 4.201 3.960 0.000 0.000 0.250 86 G HA3 0.241 4.201 3.960 0.000 0.000 0.250 86 G C -1.300 173.589 174.900 -0.020 0.000 1.304 86 G CA -0.525 44.548 45.100 -0.045 0.000 0.948 86 G HN 0.160 nan 8.290 nan 0.000 0.474 87 T N 0.932 115.398 114.554 -0.147 0.000 2.949 87 T HA 0.600 4.950 4.350 0.000 0.000 0.300 87 T C -1.440 173.145 174.700 -0.190 0.000 0.988 87 T CA -0.168 61.883 62.100 -0.083 0.000 0.993 87 T CB 0.924 69.721 68.868 -0.117 0.000 0.984 87 T HN 0.454 nan 8.240 nan 0.000 0.442 88 Y N 1.641 121.825 120.300 -0.192 0.000 2.360 88 Y HA 0.551 5.101 4.550 0.000 0.000 0.337 88 Y C 1.025 176.791 175.900 -0.223 0.000 1.039 88 Y CA -1.372 56.594 58.100 -0.223 0.000 1.109 88 Y CB 1.406 39.782 38.460 -0.140 0.000 1.201 88 Y HN 0.267 nan 8.280 nan 0.000 0.458 89 R N 2.374 122.673 120.500 -0.334 0.000 2.349 89 R HA 0.323 4.663 4.340 0.000 0.000 0.299 89 R C -1.007 175.231 176.300 -0.104 0.000 1.027 89 R CA -1.067 54.860 56.100 -0.289 0.000 0.958 89 R CB 1.110 31.069 30.300 -0.569 0.000 1.047 89 R HN 0.488 nan 8.270 nan 0.000 0.468 90 L N 4.354 125.558 121.223 -0.031 0.000 2.410 90 L HA 0.126 4.466 4.340 0.000 0.000 0.273 90 L C 0.469 177.254 176.870 -0.142 0.000 1.144 90 L CA 0.710 55.363 54.840 -0.311 0.000 0.863 90 L CB 0.520 42.256 42.059 -0.537 0.000 1.140 90 L HN 0.820 nan 8.230 nan 0.000 0.463 91 I N 2.558 123.078 120.570 -0.082 0.000 3.616 91 I HA 0.175 4.345 4.170 0.000 0.000 0.296 91 I C -0.469 175.663 176.117 0.026 0.000 1.226 91 I CA 0.184 61.515 61.300 0.052 0.000 1.394 91 I CB 0.238 38.261 38.000 0.037 0.000 1.171 91 I HN 0.923 nan 8.210 nan 0.000 0.442 92 Q N 0.638 120.430 119.800 -0.013 0.000 2.848 92 Q HA 0.331 4.672 4.340 0.000 0.000 0.288 92 Q C -1.346 174.729 176.000 0.125 0.000 0.907 92 Q CA -0.785 55.063 55.803 0.074 0.000 0.792 92 Q CB 0.831 29.561 28.738 -0.013 0.000 1.534 92 Q HN 0.155 nan 8.270 nan 0.000 0.419 93 F N -0.876 119.161 119.950 0.145 0.000 2.601 93 F HA 0.950 5.477 4.527 0.000 0.000 0.309 93 F C -1.024 174.806 175.800 0.050 0.000 1.089 93 F CA -0.571 57.446 58.000 0.029 0.000 0.940 93 F CB 1.841 40.792 39.000 -0.082 0.000 1.273 93 F HN 0.905 nan 8.300 nan 0.000 0.450 94 H N -0.136 118.975 119.070 0.070 0.000 2.947 94 H HA 0.670 5.226 4.556 0.000 0.000 0.290 94 H C -2.135 172.946 175.328 -0.412 0.000 1.430 94 H CA -1.306 54.647 56.048 -0.158 0.000 1.189 94 H CB 1.607 31.258 29.762 -0.186 0.000 1.875 94 H HN 0.628 nan 8.280 nan 0.000 0.568 95 F N -0.473 119.267 119.950 -0.350 0.000 2.631 95 F HA 0.506 5.033 4.527 0.000 0.000 0.328 95 F C 0.066 175.573 175.800 -0.488 0.000 1.067 95 F CA -0.657 57.150 58.000 -0.321 0.000 0.969 95 F CB 1.650 40.624 39.000 -0.042 0.000 1.332 95 F HN 0.404 nan 8.300 nan 0.000 0.490 96 H N 0.239 119.359 119.070 0.083 0.000 2.840 96 H HA 0.283 4.839 4.556 0.000 0.000 0.340 96 H C -1.563 173.776 175.328 0.020 0.000 1.004 96 H CA -0.927 55.076 56.048 -0.075 0.000 1.288 96 H CB 1.677 31.413 29.762 -0.043 0.000 1.607 96 H HN 0.788 nan 8.280 nan 0.000 0.522 97 W N 2.220 123.558 121.300 0.064 0.000 3.032 97 W HA 0.749 5.409 4.660 0.000 0.000 0.341 97 W C -0.766 175.833 176.519 0.133 0.000 1.202 97 W CA -1.421 55.900 57.345 -0.039 0.000 1.132 97 W CB 0.679 30.004 29.460 -0.225 0.000 1.465 97 W HN 0.661 nan 8.180 nan 0.000 0.576 98 G N -0.081 108.901 108.800 0.304 0.000 2.511 98 G HA2 0.411 4.371 3.960 0.000 0.000 0.318 98 G HA3 0.411 4.371 3.960 0.000 0.000 0.318 98 G C 0.421 175.555 174.900 0.390 0.000 1.210 98 G CA -0.441 44.872 45.100 0.354 0.000 0.969 98 G HN 0.941 nan 8.290 nan 0.000 0.484 99 S N -0.633 115.283 115.700 0.359 0.000 2.440 99 S HA -0.074 4.396 4.470 0.000 0.000 0.238 99 S C 0.868 175.587 174.600 0.197 0.000 1.010 99 S CA 0.967 59.332 58.200 0.275 0.000 0.972 99 S CB -0.318 63.022 63.200 0.234 0.000 0.774 99 S HN 0.584 nan 8.310 nan 0.000 0.501 100 L N 0.048 121.373 121.223 0.169 0.000 2.279 100 L HA 0.613 4.953 4.340 0.000 0.000 0.262 100 L C -0.063 176.852 176.870 0.075 0.000 1.019 100 L CA -0.361 54.542 54.840 0.105 0.000 0.823 100 L CB 1.484 43.594 42.059 0.084 0.000 1.358 100 L HN -0.258 nan 8.230 nan 0.000 0.432 101 D N 0.807 121.235 120.400 0.048 0.000 2.289 101 D HA 0.106 4.746 4.640 0.000 0.000 0.207 101 D C 1.729 178.024 176.300 -0.008 0.000 0.966 101 D CA 1.194 55.212 54.000 0.030 0.000 0.868 101 D CB 0.180 40.999 40.800 0.031 0.000 0.943 101 D HN 0.788 nan 8.370 nan 0.000 0.514 102 G N 0.093 108.884 108.800 -0.015 0.000 2.471 102 G HA2 -0.130 3.830 3.960 0.000 0.000 0.219 102 G HA3 -0.130 3.830 3.960 0.000 0.000 0.219 102 G C 0.674 175.509 174.900 -0.109 0.000 1.125 102 G CA 0.532 45.602 45.100 -0.051 0.000 0.775 102 G HN 0.391 nan 8.290 nan 0.000 0.548 103 Q N -3.605 116.122 119.800 -0.123 0.000 2.605 103 Q HA 0.662 5.002 4.340 0.000 0.000 0.296 103 Q C 0.233 175.995 176.000 -0.396 0.000 1.056 103 Q CA -0.552 55.069 55.803 -0.302 0.000 0.778 103 Q CB 1.802 30.391 28.738 -0.248 0.000 1.497 103 Q HN 0.301 nan 8.270 nan 0.000 0.443 104 G N 0.203 108.471 108.800 -0.886 0.000 3.382 104 G HA2 -0.148 3.812 3.960 0.000 0.000 0.214 104 G HA3 -0.148 3.812 3.960 0.000 0.000 0.214 104 G C 0.025 174.587 174.900 -0.563 0.000 1.025 104 G CA 0.077 44.731 45.100 -0.744 0.000 0.869 104 G HN 1.002 nan 8.290 nan 0.000 0.458 105 S N 0.522 116.005 115.700 -0.361 0.000 2.617 105 S HA 0.615 5.085 4.470 0.000 0.000 0.269 105 S C 0.823 175.426 174.600 0.004 0.000 1.292 105 S CA 0.429 58.626 58.200 -0.005 0.000 1.010 105 S CB 2.239 65.563 63.200 0.208 0.000 0.944 105 S HN 0.343 nan 8.310 nan 0.000 0.536 106 E N 0.599 120.945 120.200 0.243 0.000 2.030 106 E HA 0.002 4.352 4.350 0.000 0.000 0.189 106 E C -0.084 176.615 176.600 0.166 0.000 0.974 106 E CA 0.675 57.217 56.400 0.237 0.000 0.807 106 E CB -0.208 29.590 29.700 0.164 0.000 0.771 106 E HN 0.735 nan 8.360 nan 0.000 0.451 107 H N 0.384 119.597 119.070 0.239 0.000 2.679 107 H HA 0.148 4.704 4.556 0.000 0.000 0.369 107 H C -0.046 175.418 175.328 0.225 0.000 1.178 107 H CA 0.477 56.661 56.048 0.227 0.000 1.419 107 H CB 0.919 30.873 29.762 0.321 0.000 1.458 107 H HN 0.018 nan 8.280 nan 0.000 0.605 108 T N -1.257 113.412 114.554 0.192 0.000 2.912 108 T HA 0.488 4.838 4.350 0.000 0.000 0.299 108 T C -0.902 173.781 174.700 -0.029 0.000 1.052 108 T CA -1.026 61.085 62.100 0.019 0.000 0.996 108 T CB 0.935 69.764 68.868 -0.065 0.000 1.070 108 T HN 0.272 nan 8.240 nan 0.000 0.465 109 V N 3.324 123.190 119.914 -0.080 0.000 2.348 109 V HA 0.302 4.422 4.120 0.000 0.000 0.270 109 V C -0.322 175.687 176.094 -0.141 0.000 1.037 109 V CA -0.260 61.966 62.300 -0.125 0.000 0.872 109 V CB 0.265 32.103 31.823 0.024 0.000 1.002 109 V HN 1.126 nan 8.190 nan 0.000 0.464 110 D N 4.522 124.824 120.400 -0.163 0.000 2.697 110 D HA -0.210 4.430 4.640 0.000 0.000 0.238 110 D C 0.865 177.099 176.300 -0.111 0.000 1.152 110 D CA 1.013 54.935 54.000 -0.129 0.000 0.666 110 D CB -0.862 39.869 40.800 -0.115 0.000 1.037 110 D HN 0.926 nan 8.370 nan 0.000 0.423 111 K N -2.716 117.617 120.400 -0.112 0.000 3.193 111 K HA -0.284 4.036 4.320 0.000 0.000 0.294 111 K C 0.499 177.018 176.600 -0.134 0.000 1.185 111 K CA 1.221 57.446 56.287 -0.102 0.000 0.866 111 K CB -0.409 32.045 32.500 -0.076 0.000 1.227 111 K HN 0.280 nan 8.250 nan 0.000 0.467 112 K N 2.363 122.654 120.400 -0.181 0.000 2.201 112 K HA 0.228 4.548 4.320 0.000 0.000 0.278 112 K C -0.517 175.855 176.600 -0.379 0.000 1.027 112 K CA -0.050 56.069 56.287 -0.280 0.000 0.909 112 K CB 0.823 33.133 32.500 -0.317 0.000 1.062 112 K HN 0.041 nan 8.250 nan 0.000 0.465 113 K N 3.017 123.169 120.400 -0.414 0.000 2.203 113 K HA 0.328 4.648 4.320 0.000 0.000 0.251 113 K C -0.854 175.427 176.600 -0.531 0.000 0.944 113 K CA -0.706 55.335 56.287 -0.410 0.000 0.829 113 K CB 1.231 33.528 32.500 -0.338 0.000 1.125 113 K HN 0.367 nan 8.250 nan 0.000 0.430 114 Y N -0.414 119.698 120.300 -0.314 0.000 2.602 114 Y HA 0.292 4.842 4.550 0.000 0.000 0.330 114 Y C 1.271 177.076 175.900 -0.159 0.000 1.114 114 Y CA -0.590 57.377 58.100 -0.222 0.000 1.182 114 Y CB 1.461 39.777 38.460 -0.239 0.000 1.305 114 Y HN 0.748 nan 8.280 nan 0.000 0.502 115 A N 1.140 124.025 122.820 0.108 0.000 1.917 115 A HA 0.218 4.539 4.320 0.000 0.000 0.219 115 A C 0.890 178.498 177.584 0.041 0.000 1.182 115 A CA 2.142 54.209 52.037 0.050 0.000 0.633 115 A CB -0.624 18.426 19.000 0.083 0.000 0.819 115 A HN 0.851 nan 8.150 nan 0.000 0.448 116 A N -2.335 120.544 122.820 0.098 0.000 2.536 116 A HA 0.679 4.999 4.320 0.000 0.000 0.293 116 A C -1.011 176.696 177.584 0.205 0.000 1.119 116 A CA -0.207 51.891 52.037 0.101 0.000 0.654 116 A CB 0.729 19.723 19.000 -0.009 0.000 1.291 116 A HN 0.225 nan 8.150 nan 0.000 0.439 117 E N -0.176 120.151 120.200 0.211 0.000 2.278 117 E HA 0.481 4.831 4.350 0.000 0.000 0.272 117 E C -2.018 174.593 176.600 0.018 0.000 0.890 117 E CA -0.652 55.877 56.400 0.215 0.000 0.770 117 E CB 1.870 31.759 29.700 0.314 0.000 1.212 117 E HN 0.699 nan 8.360 nan 0.000 0.415 118 L N 4.460 125.664 121.223 -0.031 0.000 2.307 118 L HA 0.429 4.769 4.340 0.000 0.000 0.282 118 L C -1.463 175.340 176.870 -0.112 0.000 1.051 118 L CA -0.094 54.532 54.840 -0.356 0.000 0.804 118 L CB 0.970 42.783 42.059 -0.410 0.000 1.197 118 L HN 0.611 nan 8.230 nan 0.000 0.431 119 H N 5.445 124.296 119.070 -0.365 0.000 2.646 119 H HA 0.467 5.023 4.556 0.000 0.000 0.328 119 H C -1.142 174.047 175.328 -0.232 0.000 0.998 119 H CA -0.963 54.943 56.048 -0.237 0.000 1.225 119 H CB 1.541 31.198 29.762 -0.175 0.000 1.457 119 H HN 0.446 nan 8.280 nan 0.000 0.505 120 L N 4.552 125.757 121.223 -0.030 0.000 2.264 120 L HA 0.195 4.535 4.340 0.000 0.000 0.287 120 L C -0.271 176.540 176.870 -0.098 0.000 1.039 120 L CA -0.430 54.381 54.840 -0.048 0.000 0.829 120 L CB 1.064 43.133 42.059 0.018 0.000 1.211 120 L HN 0.390 nan 8.230 nan 0.000 0.427 121 V N 3.320 123.167 119.914 -0.112 0.000 2.461 121 V HA 0.320 4.440 4.120 0.000 0.000 0.275 121 V C -0.410 175.608 176.094 -0.127 0.000 1.047 121 V CA -0.496 61.799 62.300 -0.008 0.000 0.955 121 V CB 0.594 32.505 31.823 0.148 0.000 0.988 121 V HN 0.666 nan 8.190 nan 0.000 0.471 122 H N 3.559 122.712 119.070 0.138 0.000 2.717 122 H HA 0.599 5.155 4.556 0.000 0.000 0.366 122 H C -0.691 174.888 175.328 0.420 0.000 1.132 122 H CA -0.767 55.392 56.048 0.185 0.000 1.180 122 H CB 1.311 31.106 29.762 0.054 0.000 1.678 122 H HN 0.764 nan 8.280 nan 0.000 0.537 123 W N 1.092 122.691 121.300 0.499 0.000 2.639 123 W HA 0.464 5.124 4.660 0.000 0.000 0.347 123 W C -0.513 176.135 176.519 0.215 0.000 1.067 123 W CA -0.898 56.702 57.345 0.424 0.000 1.218 123 W CB 0.830 30.552 29.460 0.436 0.000 1.393 123 W HN 0.445 nan 8.180 nan 0.000 0.557 124 N N 2.570 121.345 118.700 0.126 0.000 2.452 124 N HA 0.018 4.758 4.740 0.000 0.000 0.266 124 N C 0.563 175.963 175.510 -0.182 0.000 1.175 124 N CA 0.425 53.173 53.050 -0.503 0.000 0.945 124 N CB 0.992 39.121 38.487 -0.596 0.000 1.063 124 N HN 0.516 nan 8.380 nan 0.000 0.472 128 Y N 1.632 121.996 120.300 0.107 0.000 2.658 128 Y HA 0.279 4.829 4.550 0.000 0.000 0.276 128 Y C 1.674 177.638 175.900 0.108 0.000 1.167 128 Y CA 0.047 58.204 58.100 0.094 0.000 1.230 128 Y CB 1.392 39.895 38.460 0.072 0.000 1.144 128 Y HN 0.445 nan 8.280 nan 0.000 0.529 129 G N 1.457 110.420 108.800 0.272 0.000 4.236 129 G HA2 -0.409 3.551 3.960 0.000 0.000 0.222 129 G HA3 -0.409 3.551 3.960 0.000 0.000 0.222 129 G C -0.096 174.888 174.900 0.139 0.000 1.354 129 G CA 1.037 46.257 45.100 0.200 0.000 0.966 129 G HN 0.540 nan 8.290 nan 0.000 0.624 130 D N -1.743 118.592 120.400 -0.110 0.000 2.596 130 D HA 0.599 5.239 4.640 0.000 0.000 0.234 130 D C 0.635 176.414 176.300 -0.868 0.000 1.181 130 D CA -0.388 53.269 54.000 -0.571 0.000 0.856 130 D CB 0.588 41.226 40.800 -0.270 0.000 1.498 130 D HN 0.251 nan 8.370 nan 0.000 0.446 131 F N 1.157 120.174 119.950 -1.557 0.000 2.120 131 F HA -0.044 4.483 4.527 0.000 0.000 0.300 131 F C 2.110 177.657 175.800 -0.423 0.000 1.095 131 F CA 2.340 59.651 58.000 -1.149 0.000 1.249 131 F CB -0.299 38.097 39.000 -1.008 0.000 0.995 131 F HN 0.530 nan 8.300 nan 0.000 0.480 132 G N 0.320 108.931 108.800 -0.314 0.000 2.459 132 G HA2 -0.291 3.669 3.960 0.000 0.000 0.217 132 G HA3 -0.291 3.669 3.960 0.000 0.000 0.217 132 G C 1.722 176.456 174.900 -0.278 0.000 1.183 132 G CA 1.060 46.012 45.100 -0.246 0.000 0.776 132 G HN 0.347 nan 8.290 nan 0.000 0.552 133 K N 0.627 120.896 120.400 -0.218 0.000 2.026 133 K HA 0.013 4.333 4.320 0.000 0.000 0.208 133 K C 2.994 179.439 176.600 -0.259 0.000 1.048 133 K CA 0.948 57.127 56.287 -0.180 0.000 0.929 133 K CB -0.355 32.098 32.500 -0.078 0.000 0.713 133 K HN 0.253 nan 8.250 nan 0.000 0.439 134 A N 1.596 124.299 122.820 -0.195 0.000 1.915 134 A HA -0.180 4.140 4.320 0.000 0.000 0.220 134 A C 2.149 179.578 177.584 -0.259 0.000 1.198 134 A CA 2.221 54.205 52.037 -0.090 0.000 0.647 134 A CB -1.060 18.035 19.000 0.157 0.000 0.825 134 A HN 0.263 nan 8.150 nan 0.000 0.456 135 V N -3.122 116.531 119.914 -0.436 0.000 3.570 135 V HA 0.186 4.306 4.120 0.000 0.000 0.293 135 V C 1.162 177.105 176.094 -0.252 0.000 1.237 135 V CA 1.668 63.744 62.300 -0.374 0.000 1.226 135 V CB -0.411 31.086 31.823 -0.542 0.000 1.028 135 V HN 0.476 nan 8.190 nan 0.000 0.430 136 Q N 0.031 119.667 119.800 -0.273 0.000 2.214 136 Q HA 0.280 4.620 4.340 0.000 0.000 0.229 136 Q C 0.471 176.332 176.000 -0.232 0.000 0.835 136 Q CA 0.268 55.940 55.803 -0.219 0.000 0.953 136 Q CB 0.552 29.161 28.738 -0.215 0.000 1.131 136 Q HN 0.758 nan 8.270 nan 0.000 0.501 137 Q N 0.068 119.676 119.800 -0.320 0.000 2.266 137 Q HA 0.314 4.654 4.340 0.000 0.000 0.261 137 Q C -2.052 173.895 176.000 -0.088 0.000 0.985 137 Q CA -2.230 53.402 55.803 -0.285 0.000 0.873 137 Q CB 0.736 29.067 28.738 -0.677 0.000 1.306 137 Q HN -0.020 nan 8.270 nan 0.000 0.447 138 P HA -0.153 nan 4.420 nan 0.000 0.234 138 P C -0.176 177.182 177.300 0.096 0.000 1.162 138 P CA 1.349 64.476 63.100 0.046 0.000 0.759 138 P CB 0.422 32.152 31.700 0.051 0.000 0.813 139 D N -3.408 117.082 120.400 0.149 0.000 2.497 139 D HA 0.056 4.696 4.640 0.000 0.000 0.256 139 D C 1.768 178.287 176.300 0.366 0.000 1.273 139 D CA 0.103 54.247 54.000 0.239 0.000 0.812 139 D CB -1.331 39.611 40.800 0.237 0.000 1.190 139 D HN 0.009 nan 8.370 nan 0.000 0.524 140 G N 0.559 109.546 108.800 0.311 0.000 2.586 140 G HA2 0.116 4.076 3.960 0.000 0.000 0.215 140 G HA3 0.116 4.076 3.960 0.000 0.000 0.215 140 G C 0.492 175.618 174.900 0.376 0.000 1.128 140 G CA 0.502 45.825 45.100 0.372 0.000 0.774 140 G HN 0.275 nan 8.290 nan 0.000 0.543 141 L N -0.795 120.636 121.223 0.347 0.000 2.371 141 L HA 0.734 5.075 4.340 0.000 0.000 0.262 141 L C -0.711 176.223 176.870 0.107 0.000 1.006 141 L CA -1.124 53.899 54.840 0.305 0.000 0.818 141 L CB 2.530 44.664 42.059 0.125 0.000 1.354 141 L HN -0.033 nan 8.230 nan 0.000 0.415 142 A N 2.131 124.911 122.820 -0.067 0.000 2.414 142 A HA 0.722 5.042 4.320 0.000 0.000 0.286 142 A C -1.382 176.011 177.584 -0.319 0.000 1.073 142 A CA -0.387 51.374 52.037 -0.461 0.000 0.727 142 A CB 1.587 19.951 19.000 -1.060 0.000 1.215 142 A HN 0.315 nan 8.150 nan 0.000 0.430 143 V N 3.548 123.110 119.914 -0.587 0.000 2.448 143 V HA 0.434 4.555 4.120 0.000 0.000 0.295 143 V C -0.244 175.485 176.094 -0.608 0.000 1.025 143 V CA -0.467 61.438 62.300 -0.658 0.000 0.859 143 V CB 1.676 32.703 31.823 -1.327 0.000 0.988 143 V HN 0.821 nan 8.190 nan 0.000 0.431 144 L N 4.400 125.449 121.223 -0.290 0.000 2.272 144 L HA 0.755 5.096 4.340 0.000 0.000 0.289 144 L C 0.624 177.415 176.870 -0.133 0.000 1.032 144 L CA -0.124 54.593 54.840 -0.205 0.000 0.810 144 L CB 1.048 43.049 42.059 -0.096 0.000 1.205 144 L HN 0.790 nan 8.230 nan 0.000 0.422 145 G N 6.084 114.828 108.800 -0.093 0.000 2.356 145 G HA2 0.603 4.563 3.960 0.000 0.000 0.322 145 G HA3 0.603 4.563 3.960 0.000 0.000 0.322 145 G C -0.807 173.994 174.900 -0.164 0.000 1.125 145 G CA -0.430 44.673 45.100 0.006 0.000 0.885 145 G HN 0.385 nan 8.290 nan 0.000 0.467 146 I N 1.550 122.047 120.570 -0.121 0.000 2.466 146 I HA 0.362 4.532 4.170 0.000 0.000 0.289 146 I C -1.051 175.000 176.117 -0.111 0.000 1.026 146 I CA -1.381 59.813 61.300 -0.176 0.000 1.078 146 I CB 1.434 39.380 38.000 -0.090 0.000 1.249 146 I HN 0.197 nan 8.210 nan 0.000 0.429 147 F N 5.607 125.504 119.950 -0.088 0.000 2.438 147 F HA 0.353 4.880 4.527 0.000 0.000 0.356 147 F C 0.280 175.997 175.800 -0.139 0.000 1.099 147 F CA -0.603 57.269 58.000 -0.214 0.000 1.185 147 F CB 0.715 39.280 39.000 -0.725 0.000 1.115 147 F HN 0.182 nan 8.300 nan 0.000 0.526 148 L N 4.625 125.962 121.223 0.190 0.000 2.262 148 L HA 0.339 4.679 4.340 0.000 0.000 0.288 148 L C -0.295 176.677 176.870 0.170 0.000 1.035 148 L CA -0.494 54.448 54.840 0.171 0.000 0.820 148 L CB 0.868 43.050 42.059 0.204 0.000 1.204 148 L HN 0.511 nan 8.230 nan 0.000 0.424 149 K N 2.981 123.480 120.400 0.165 0.000 2.244 149 K HA 0.639 4.959 4.320 0.000 0.000 0.260 149 K C -0.616 176.076 176.600 0.154 0.000 0.951 149 K CA -0.737 55.688 56.287 0.229 0.000 0.826 149 K CB 1.448 34.137 32.500 0.316 0.000 1.108 149 K HN 0.117 nan 8.250 nan 0.000 0.433 150 V N 2.808 122.799 119.914 0.128 0.000 3.098 150 V HA 0.209 4.329 4.120 0.000 0.000 0.298 150 V C 1.206 177.349 176.094 0.081 0.000 1.200 150 V CA 1.639 63.994 62.300 0.091 0.000 1.321 150 V CB 0.154 32.016 31.823 0.065 0.000 0.947 150 V HN 1.127 nan 8.190 nan 0.000 0.513 151 G N 3.216 112.056 108.800 0.067 0.000 2.419 151 G HA2 0.094 4.054 3.960 0.000 0.000 0.061 151 G HA3 0.094 4.054 3.960 0.000 0.000 0.061 151 G C -0.343 174.587 174.900 0.049 0.000 0.907 151 G CA 0.161 45.296 45.100 0.058 0.000 1.174 151 G HN 0.728 nan 8.290 nan 0.000 0.468 152 S N 0.757 116.487 115.700 0.051 0.000 2.617 152 S HA 0.729 5.199 4.470 0.000 0.000 0.283 152 S C 0.704 175.332 174.600 0.047 0.000 1.189 152 S CA 0.253 58.479 58.200 0.043 0.000 1.036 152 S CB 1.360 64.583 63.200 0.038 0.000 1.014 152 S HN 1.534 nan 8.310 nan 0.000 0.522 153 A N 1.678 124.521 122.820 0.038 0.000 2.547 153 A HA 0.267 4.587 4.320 0.000 0.000 0.233 153 A C 0.243 177.857 177.584 0.050 0.000 1.067 153 A CA 0.292 52.352 52.037 0.037 0.000 0.763 153 A CB -0.116 18.898 19.000 0.024 0.000 1.007 153 A HN 0.509 nan 8.150 nan 0.000 0.506 154 K N 2.640 123.076 120.400 0.060 0.000 2.484 154 K HA 0.452 4.772 4.320 0.000 0.000 0.226 154 K C -2.376 174.275 176.600 0.085 0.000 1.031 154 K CA -2.450 53.886 56.287 0.081 0.000 1.026 154 K CB 0.899 33.468 32.500 0.114 0.000 1.412 154 K HN 0.257 nan 8.250 nan 0.000 0.492 155 P HA -0.220 nan 4.420 nan 0.000 0.218 155 P C 0.991 178.365 177.300 0.122 0.000 1.154 155 P CA 1.706 64.852 63.100 0.076 0.000 0.872 155 P CB 0.297 32.032 31.700 0.058 0.000 0.790 156 G N -0.578 108.306 108.800 0.140 0.000 2.433 156 G HA2 -0.243 3.717 3.960 0.000 0.000 0.216 156 G HA3 -0.243 3.717 3.960 0.000 0.000 0.216 156 G C 1.561 176.668 174.900 0.344 0.000 1.186 156 G CA 0.478 45.709 45.100 0.218 0.000 0.779 156 G HN 0.231 nan 8.290 nan 0.000 0.543 157 L N -0.116 121.265 121.223 0.264 0.000 2.012 157 L HA -0.156 4.184 4.340 0.000 0.000 0.210 157 L C 3.055 179.991 176.870 0.110 0.000 1.073 157 L CA 1.741 56.722 54.840 0.234 0.000 0.748 157 L CB -0.308 41.852 42.059 0.169 0.000 0.891 157 L HN 0.287 nan 8.230 nan 0.000 0.431 158 Q N 0.524 120.365 119.800 0.068 0.000 2.217 158 Q HA -0.249 4.091 4.340 0.000 0.000 0.209 158 Q C 1.877 177.898 176.000 0.034 0.000 0.988 158 Q CA 1.692 57.495 55.803 -0.000 0.000 0.878 158 Q CB -0.079 28.666 28.738 0.011 0.000 0.909 158 Q HN 0.270 nan 8.270 nan 0.000 0.424 159 K N -0.751 119.748 120.400 0.164 0.000 2.515 159 K HA -0.041 4.279 4.320 0.000 0.000 0.196 159 K C 1.538 178.288 176.600 0.250 0.000 1.038 159 K CA 0.833 57.265 56.287 0.242 0.000 0.967 159 K CB 0.214 32.968 32.500 0.423 0.000 0.780 159 K HN 0.166 nan 8.250 nan 0.000 0.483 160 V N 0.374 120.324 119.914 0.059 0.000 2.695 160 V HA -0.141 3.979 4.120 0.000 0.000 0.230 160 V C 2.314 178.172 176.094 -0.392 0.000 1.110 160 V CA 1.044 63.199 62.300 -0.240 0.000 1.159 160 V CB -0.481 31.259 31.823 -0.139 0.000 0.875 160 V HN 0.067 nan 8.190 nan 0.000 0.502 161 V N -0.438 119.213 119.914 -0.439 0.000 2.439 161 V HA -0.357 3.763 4.120 0.000 0.000 0.253 161 V C 1.995 177.847 176.094 -0.402 0.000 1.074 161 V CA 2.794 64.742 62.300 -0.587 0.000 1.076 161 V CB -1.165 30.279 31.823 -0.631 0.000 0.664 161 V HN 0.580 nan 8.190 nan 0.000 0.461 162 D N -0.087 120.165 120.400 -0.245 0.000 2.190 162 D HA -0.141 4.499 4.640 0.000 0.000 0.200 162 D C 1.804 178.011 176.300 -0.156 0.000 0.992 162 D CA 1.581 55.489 54.000 -0.153 0.000 0.854 162 D CB -0.089 40.677 40.800 -0.056 0.000 0.936 162 D HN 0.417 nan 8.370 nan 0.000 0.462 163 V N -0.112 119.687 119.914 -0.192 0.000 3.660 163 V HA 0.101 4.221 4.120 0.000 0.000 0.276 163 V C 1.883 177.812 176.094 -0.275 0.000 1.317 163 V CA 0.106 62.301 62.300 -0.175 0.000 1.097 163 V CB -0.053 31.718 31.823 -0.087 0.000 0.863 163 V HN 0.248 nan 8.190 nan 0.000 0.438 164 L N -0.169 120.812 121.223 -0.403 0.000 2.137 164 L HA -0.249 4.091 4.340 0.000 0.000 0.213 164 L C 2.224 178.921 176.870 -0.288 0.000 1.085 164 L CA 1.958 56.525 54.840 -0.456 0.000 0.760 164 L CB -0.765 40.947 42.059 -0.578 0.000 0.893 164 L HN 0.411 nan 8.230 nan 0.000 0.434 165 D N -0.254 120.012 120.400 -0.224 0.000 2.239 165 D HA -0.166 4.474 4.640 0.000 0.000 0.202 165 D C 2.065 178.290 176.300 -0.125 0.000 0.993 165 D CA 1.591 55.498 54.000 -0.155 0.000 0.874 165 D CB -0.026 40.699 40.800 -0.124 0.000 0.922 165 D HN 0.324 nan 8.370 nan 0.000 0.464 166 S N 0.275 115.897 115.700 -0.131 0.000 2.607 166 S HA 0.029 4.499 4.470 0.000 0.000 0.224 166 S C 1.554 176.096 174.600 -0.097 0.000 0.969 166 S CA 0.075 58.216 58.200 -0.098 0.000 0.927 166 S CB 0.029 63.177 63.200 -0.086 0.000 0.772 166 S HN 0.442 nan 8.310 nan 0.000 0.533 167 I N -2.302 118.194 120.570 -0.123 0.000 2.944 167 I HA 0.421 4.591 4.170 0.000 0.000 0.330 167 I C 0.825 176.890 176.117 -0.085 0.000 1.482 167 I CA -0.483 60.759 61.300 -0.098 0.000 0.880 167 I CB 0.291 38.225 38.000 -0.111 0.000 1.728 167 I HN -0.139 nan 8.210 nan 0.000 0.561 168 K N 1.952 122.304 120.400 -0.080 0.000 2.044 168 K HA -0.107 4.213 4.320 0.000 0.000 0.210 168 K C 1.170 177.753 176.600 -0.027 0.000 1.049 168 K CA 2.327 58.576 56.287 -0.064 0.000 0.927 168 K CB -0.024 32.442 32.500 -0.056 0.000 0.713 168 K HN 0.729 nan 8.250 nan 0.000 0.443 169 T N -1.331 113.214 114.554 -0.014 0.000 2.849 169 T HA 0.186 4.536 4.350 0.000 0.000 0.276 169 T C -0.015 174.695 174.700 0.017 0.000 0.971 169 T CA -1.018 61.087 62.100 0.010 0.000 0.949 169 T CB 1.389 70.264 68.868 0.011 0.000 1.093 169 T HN 0.073 nan 8.240 nan 0.000 0.545 170 K N -0.578 119.843 120.400 0.034 0.000 2.219 170 K HA 0.374 4.694 4.320 0.000 0.000 0.258 170 K C 1.462 178.073 176.600 0.019 0.000 1.008 170 K CA 0.741 57.049 56.287 0.035 0.000 0.928 170 K CB 0.026 32.557 32.500 0.053 0.000 0.983 170 K HN 1.070 nan 8.250 nan 0.000 0.484 171 G N 2.087 110.895 108.800 0.013 0.000 2.396 171 G HA2 -0.239 3.721 3.960 0.000 0.000 0.242 171 G HA3 -0.239 3.721 3.960 0.000 0.000 0.242 171 G C -0.069 174.830 174.900 -0.002 0.000 1.069 171 G CA 0.181 45.285 45.100 0.007 0.000 0.633 171 G HN 0.569 nan 8.290 nan 0.000 0.517 172 K N 1.689 122.085 120.400 -0.007 0.000 2.485 172 K HA 0.438 4.758 4.320 0.000 0.000 0.277 172 K C 0.435 177.020 176.600 -0.025 0.000 0.990 172 K CA 1.028 57.305 56.287 -0.018 0.000 0.994 172 K CB 1.032 33.516 32.500 -0.026 0.000 0.906 172 K HN 0.983 nan 8.250 nan 0.000 0.488 173 S N -0.327 115.356 115.700 -0.029 0.000 2.546 173 S HA 0.731 5.201 4.470 0.000 0.000 0.272 173 S C -1.050 173.530 174.600 -0.034 0.000 1.140 173 S CA -1.117 57.063 58.200 -0.034 0.000 0.920 173 S CB 1.973 65.157 63.200 -0.027 0.000 1.083 173 S HN 0.615 nan 8.310 nan 0.000 0.476 174 A N 1.367 124.164 122.820 -0.039 0.000 2.380 174 A HA 0.763 5.083 4.320 0.000 0.000 0.315 174 A C -1.065 176.522 177.584 0.005 0.000 1.101 174 A CA -0.789 51.235 52.037 -0.021 0.000 0.771 174 A CB 0.818 19.800 19.000 -0.030 0.000 1.287 174 A HN 0.763 nan 8.150 nan 0.000 0.436 175 D N 1.516 121.924 120.400 0.013 0.000 2.359 175 D HA 0.247 4.887 4.640 0.000 0.000 0.250 175 D C -1.301 175.036 176.300 0.061 0.000 1.264 175 D CA 0.745 54.754 54.000 0.016 0.000 0.911 175 D CB 0.076 40.870 40.800 -0.011 0.000 1.056 175 D HN 0.290 nan 8.370 nan 0.000 0.499 176 F N 3.031 122.906 119.950 -0.127 0.000 2.335 176 F HA 0.181 4.709 4.527 0.000 0.000 0.365 176 F C 0.401 176.119 175.800 -0.137 0.000 1.122 176 F CA -0.743 57.169 58.000 -0.145 0.000 1.151 176 F CB 0.344 39.218 39.000 -0.211 0.000 1.282 176 F HN -0.001 nan 8.300 nan 0.000 0.513 177 T N 1.570 115.947 114.554 -0.296 0.000 2.888 177 T HA 0.371 4.721 4.350 0.000 0.000 0.284 177 T C -0.295 174.270 174.700 -0.225 0.000 1.017 177 T CA -1.046 60.923 62.100 -0.217 0.000 1.022 177 T CB 1.415 70.207 68.868 -0.126 0.000 1.013 177 T HN 0.645 nan 8.240 nan 0.000 0.465 178 N N 0.357 118.987 118.700 -0.117 0.000 2.441 178 N HA -0.185 4.555 4.740 0.000 0.000 0.292 178 N C -1.605 173.924 175.510 0.032 0.000 1.378 178 N CA 0.342 53.370 53.050 -0.036 0.000 0.651 178 N CB -1.329 37.130 38.487 -0.046 0.000 0.926 178 N HN 0.790 nan 8.380 nan 0.000 0.517 179 F N 2.442 122.366 119.950 -0.044 0.000 2.689 179 F HA 0.297 4.824 4.527 0.000 0.000 0.332 179 F C -0.742 175.234 175.800 0.294 0.000 1.209 179 F CA -0.998 57.050 58.000 0.080 0.000 1.028 179 F CB 1.122 40.178 39.000 0.094 0.000 1.291 179 F HN 0.210 nan 8.300 nan 0.000 0.500 180 D N 8.333 128.526 120.400 -0.345 0.000 2.368 180 D HA 0.161 4.801 4.640 0.000 0.000 0.268 180 D C -1.736 174.488 176.300 -0.127 0.000 1.298 180 D CA -1.241 52.658 54.000 -0.169 0.000 0.938 180 D CB 1.330 42.008 40.800 -0.204 0.000 1.101 180 D HN 0.290 nan 8.370 nan 0.000 0.509 181 P HA -0.103 nan 4.420 nan 0.000 0.228 181 P C 0.781 178.109 177.300 0.048 0.000 1.151 181 P CA 0.845 63.970 63.100 0.042 0.000 0.770 181 P CB 0.368 31.772 31.700 -0.493 0.000 0.786 182 R N -0.913 119.641 120.500 0.090 0.000 2.119 182 R HA 0.069 4.409 4.340 0.000 0.000 0.222 182 R C 2.516 178.806 176.300 -0.016 0.000 1.088 182 R CA 1.259 57.407 56.100 0.080 0.000 0.984 182 R CB -1.923 28.425 30.300 0.080 0.000 0.884 182 R HN 0.136 nan 8.270 nan 0.000 0.447 183 G N 1.267 110.008 108.800 -0.098 0.000 2.517 183 G HA2 -0.247 3.713 3.960 0.000 0.000 0.222 183 G HA3 -0.247 3.713 3.960 0.000 0.000 0.222 183 G C 1.283 176.185 174.900 0.003 0.000 1.109 183 G CA 0.890 45.938 45.100 -0.086 0.000 0.746 183 G HN 0.235 nan 8.290 nan 0.000 0.576 184 L N -0.185 121.047 121.223 0.015 0.000 2.341 184 L HA 0.261 4.601 4.340 0.000 0.000 0.214 184 L C 1.187 178.058 176.870 0.001 0.000 1.115 184 L CA -0.321 54.539 54.840 0.033 0.000 0.820 184 L CB -0.265 41.772 42.059 -0.037 0.000 0.944 184 L HN 0.108 nan 8.230 nan 0.000 0.452 185 L N 0.995 122.209 121.223 -0.015 0.000 2.473 185 L HA 0.156 4.496 4.340 0.000 0.000 0.268 185 L C -1.716 175.135 176.870 -0.032 0.000 1.215 185 L CA -1.600 53.218 54.840 -0.036 0.000 0.823 185 L CB -0.274 41.753 42.059 -0.054 0.000 1.099 185 L HN -0.102 nan 8.230 nan 0.000 0.483 186 P HA 0.134 nan 4.420 nan 0.000 0.279 186 P C -0.219 177.053 177.300 -0.047 0.000 1.282 186 P CA -0.354 62.724 63.100 -0.037 0.000 0.788 186 P CB 1.030 32.699 31.700 -0.050 0.000 1.139 187 E N -1.000 119.177 120.200 -0.039 0.000 2.140 187 E HA 0.032 4.382 4.350 0.000 0.000 0.191 187 E C 0.592 177.157 176.600 -0.058 0.000 0.973 187 E CA 0.585 56.959 56.400 -0.043 0.000 0.829 187 E CB 0.012 29.696 29.700 -0.027 0.000 0.781 187 E HN 0.239 nan 8.360 nan 0.000 0.466 188 S N 0.486 116.148 115.700 -0.064 0.000 2.438 188 S HA 0.281 4.751 4.470 0.000 0.000 0.293 188 S C 0.150 174.680 174.600 -0.117 0.000 1.141 188 S CA -0.475 57.675 58.200 -0.083 0.000 1.080 188 S CB 0.372 63.527 63.200 -0.075 0.000 0.978 188 S HN 0.151 nan 8.310 nan 0.000 0.479 189 L N 3.770 124.919 121.223 -0.123 0.000 2.978 189 L HA 0.314 4.654 4.340 0.000 0.000 0.239 189 L C -0.114 176.670 176.870 -0.143 0.000 1.293 189 L CA -0.495 54.268 54.840 -0.129 0.000 1.085 189 L CB -0.502 41.491 42.059 -0.110 0.000 1.432 189 L HN 0.458 nan 8.230 nan 0.000 0.512 190 D N 1.194 121.417 120.400 -0.296 0.000 2.362 190 D HA 0.254 4.894 4.640 0.000 0.000 0.238 190 D C -0.378 175.603 176.300 -0.532 0.000 1.212 190 D CA 0.723 54.378 54.000 -0.574 0.000 0.902 190 D CB 0.630 40.870 40.800 -0.934 0.000 1.180 190 D HN 0.215 nan 8.370 nan 0.000 0.445 191 Y N -2.741 117.107 120.300 -0.754 0.000 2.604 191 Y HA 0.505 5.055 4.550 0.000 0.000 0.331 191 Y C -1.659 174.011 175.900 -0.384 0.000 1.158 191 Y CA -1.452 56.318 58.100 -0.549 0.000 1.056 191 Y CB 0.693 38.977 38.460 -0.293 0.000 1.330 191 Y HN 0.247 nan 8.280 nan 0.000 0.457 192 W N 1.012 122.414 121.300 0.169 0.000 2.485 192 W HA 0.727 5.388 4.660 0.000 0.000 0.364 192 W C -0.457 176.257 176.519 0.326 0.000 1.171 192 W CA -0.574 56.904 57.345 0.221 0.000 1.304 192 W CB 2.076 31.678 29.460 0.236 0.000 1.335 192 W HN 0.794 nan 8.180 nan 0.000 0.643 193 T N 0.998 115.893 114.554 0.568 0.000 2.893 193 T HA 0.540 4.891 4.350 0.000 0.000 0.337 193 T C -1.861 173.100 174.700 0.436 0.000 1.587 193 T CA -0.328 62.023 62.100 0.419 0.000 1.066 193 T CB 1.004 70.080 68.868 0.348 0.000 1.414 193 T HN 0.433 nan 8.240 nan 0.000 0.488 194 Y N 0.938 121.375 120.300 0.229 0.000 2.741 194 Y HA 0.747 5.297 4.550 0.000 0.000 0.339 194 Y C -3.297 172.725 175.900 0.203 0.000 1.226 194 Y CA -2.072 56.138 58.100 0.184 0.000 1.072 194 Y CB 0.554 39.105 38.460 0.152 0.000 1.331 194 Y HN 0.456 nan 8.280 nan 0.000 0.453 195 P HA 0.469 nan 4.420 nan 0.000 0.287 195 P C -0.506 176.956 177.300 0.270 0.000 1.294 195 P CA 0.483 63.685 63.100 0.170 0.000 0.776 195 P CB 1.787 33.595 31.700 0.179 0.000 0.889 196 G N 2.101 111.022 108.800 0.203 0.000 3.107 196 G HA2 0.708 4.668 3.960 0.000 0.000 0.233 196 G HA3 0.708 4.668 3.960 0.000 0.000 0.233 196 G C -0.875 174.213 174.900 0.312 0.000 1.168 196 G CA -0.407 44.889 45.100 0.326 0.000 0.801 196 G HN 0.645 nan 8.290 nan 0.000 0.605 197 S N -1.719 114.212 115.700 0.384 0.000 2.752 197 S HA 0.655 5.125 4.470 0.000 0.000 0.284 197 S C -0.951 173.914 174.600 0.441 0.000 1.189 197 S CA -0.799 57.585 58.200 0.306 0.000 0.835 197 S CB 0.850 64.152 63.200 0.171 0.000 1.192 197 S HN 0.596 nan 8.310 nan 0.000 0.506 198 L N 1.745 123.131 121.223 0.272 0.000 2.380 198 L HA 0.337 4.677 4.340 0.000 0.000 0.273 198 L C 1.161 178.176 176.870 0.242 0.000 1.138 198 L CA -0.221 54.795 54.840 0.293 0.000 0.832 198 L CB 0.900 43.043 42.059 0.140 0.000 1.124 198 L HN 1.036 nan 8.230 nan 0.000 0.454 199 T N -2.083 112.678 114.554 0.345 0.000 3.406 199 T HA 0.156 4.506 4.350 0.000 0.000 0.244 199 T C 0.253 175.092 174.700 0.231 0.000 0.949 199 T CA -0.299 61.957 62.100 0.260 0.000 0.926 199 T CB -0.395 68.632 68.868 0.265 0.000 1.089 199 T HN 0.722 nan 8.240 nan 0.000 0.604 200 T N -0.003 114.522 114.554 -0.048 0.000 3.003 200 T HA 0.384 4.734 4.350 0.000 0.000 0.354 200 T C -3.373 170.753 174.700 -0.956 0.000 1.651 200 T CA -1.162 60.587 62.100 -0.584 0.000 1.103 200 T CB 1.261 69.970 68.868 -0.265 0.000 1.450 200 T HN -0.157 nan 8.240 nan 0.000 0.484 201 P HA 0.067 nan 4.420 nan 0.000 0.263 201 P C -1.820 174.914 177.300 -0.944 0.000 1.162 201 P CA -0.605 61.390 63.100 -1.840 0.000 0.758 201 P CB 0.281 30.244 31.700 -2.894 0.000 0.773 202 P HA 0.018 nan 4.420 nan 0.000 0.245 202 P C 0.150 177.207 177.300 -0.405 0.000 1.212 202 P CA 0.254 63.012 63.100 -0.569 0.000 0.774 202 P CB 0.039 31.663 31.700 -0.126 0.000 0.999 203 L N -2.976 118.016 121.223 -0.386 0.000 4.001 203 L HA -0.213 4.127 4.340 0.000 0.000 0.413 203 L C 0.559 177.400 176.870 -0.049 0.000 1.185 203 L CA 0.558 55.288 54.840 -0.183 0.000 0.963 203 L CB -2.574 39.379 42.059 -0.177 0.000 1.976 203 L HN 0.076 nan 8.230 nan 0.000 0.939 204 L N 0.432 121.629 121.223 -0.044 0.000 2.559 204 L HA -0.055 4.285 4.340 0.000 0.000 0.282 204 L C 1.183 178.074 176.870 0.034 0.000 1.232 204 L CA 0.542 55.378 54.840 -0.007 0.000 0.885 204 L CB 0.034 42.074 42.059 -0.032 0.000 1.131 204 L HN 0.211 nan 8.230 nan 0.000 0.498 205 E N 2.929 123.153 120.200 0.041 0.000 1.856 205 E HA 0.105 4.455 4.350 0.000 0.000 0.263 205 E C 0.254 176.890 176.600 0.061 0.000 1.137 205 E CA -0.240 56.203 56.400 0.072 0.000 1.007 205 E CB 0.201 29.942 29.700 0.070 0.000 1.117 205 E HN 0.788 nan 8.360 nan 0.000 0.438 206 C N -1.308 118.031 119.300 0.066 0.000 4.403 206 C HA 0.242 4.702 4.460 0.000 0.000 0.408 206 C C 0.701 175.724 174.990 0.055 0.000 1.714 206 C CA -0.562 58.485 59.018 0.048 0.000 2.002 206 C CB -0.632 27.108 27.740 -0.001 0.000 3.129 206 C HN 0.233 nan 8.230 nan 0.000 0.662 207 V N 3.288 123.235 119.914 0.056 0.000 2.637 207 V HA 0.274 4.394 4.120 0.000 0.000 0.296 207 V C 0.659 176.712 176.094 -0.069 0.000 1.046 207 V CA 1.394 63.652 62.300 -0.071 0.000 1.066 207 V CB 1.154 32.851 31.823 -0.209 0.000 0.968 207 V HN 0.556 nan 8.190 nan 0.000 0.483 208 T N 4.763 119.209 114.554 -0.180 0.000 3.383 208 T HA 0.189 4.539 4.350 0.000 0.000 0.324 208 T C -0.152 174.397 174.700 -0.252 0.000 1.822 208 T CA -0.370 61.644 62.100 -0.144 0.000 1.424 208 T CB -0.493 68.302 68.868 -0.122 0.000 1.093 208 T HN 0.576 nan 8.240 nan 0.000 0.748 209 W N 1.918 123.003 121.300 -0.357 0.000 2.651 209 W HA 0.071 4.731 4.660 0.000 0.000 0.329 209 W C 0.335 176.662 176.519 -0.320 0.000 1.077 209 W CA 0.079 57.177 57.345 -0.411 0.000 1.270 209 W CB -0.084 28.981 29.460 -0.658 0.000 1.138 209 W HN 0.386 nan 8.180 nan 0.000 0.558 210 I N 3.941 124.472 120.570 -0.065 0.000 2.497 210 I HA 0.201 4.371 4.170 0.000 0.000 0.284 210 I C -0.842 175.261 176.117 -0.023 0.000 1.060 210 I CA -0.954 60.297 61.300 -0.082 0.000 1.071 210 I CB 1.027 38.826 38.000 -0.336 0.000 1.216 210 I HN -0.107 nan 8.210 nan 0.000 0.442 211 V N 6.619 126.595 119.914 0.103 0.000 2.483 211 V HA 0.442 4.562 4.120 0.000 0.000 0.295 211 V C 0.172 176.273 176.094 0.011 0.000 1.035 211 V CA -0.648 61.660 62.300 0.014 0.000 0.896 211 V CB 2.158 34.023 31.823 0.071 0.000 0.986 211 V HN 0.466 nan 8.190 nan 0.000 0.447 212 L N 4.502 125.627 121.223 -0.164 0.000 2.290 212 L HA 0.409 4.749 4.340 0.000 0.000 0.284 212 L C 1.611 178.352 176.870 -0.214 0.000 1.078 212 L CA -0.405 54.316 54.840 -0.197 0.000 0.815 212 L CB 0.868 42.815 42.059 -0.187 0.000 1.162 212 L HN 0.679 nan 8.230 nan 0.000 0.435 213 K N 2.851 122.987 120.400 -0.439 0.000 1.991 213 K HA -0.140 4.180 4.320 0.000 0.000 0.212 213 K C 0.609 177.175 176.600 -0.056 0.000 1.049 213 K CA 1.364 57.360 56.287 -0.485 0.000 0.932 213 K CB 0.191 32.224 32.500 -0.779 0.000 0.717 213 K HN 0.700 nan 8.250 nan 0.000 0.441 214 E N 1.769 121.914 120.200 -0.092 0.000 2.338 214 E HA 0.125 4.475 4.350 0.000 0.000 0.272 214 E C -2.306 174.301 176.600 0.010 0.000 1.029 214 E CA -1.811 54.585 56.400 -0.006 0.000 0.872 214 E CB 1.108 30.787 29.700 -0.035 0.000 1.015 214 E HN 0.141 nan 8.360 nan 0.000 0.417 215 P HA 0.311 nan 4.420 nan 0.000 0.287 215 P C -0.576 176.747 177.300 0.039 0.000 1.292 215 P CA -0.653 62.461 63.100 0.023 0.000 0.879 215 P CB 1.179 32.852 31.700 -0.045 0.000 1.214 216 I N -1.586 119.016 120.570 0.053 0.000 2.498 216 I HA 0.521 4.691 4.170 0.000 0.000 0.301 216 I C 0.279 176.453 176.117 0.096 0.000 0.984 216 I CA -0.823 60.520 61.300 0.070 0.000 1.204 216 I CB 1.686 39.734 38.000 0.080 0.000 1.362 216 I HN 0.252 nan 8.210 nan 0.000 0.471 217 S N 4.401 120.156 115.700 0.092 0.000 2.617 217 S HA 0.740 5.210 4.470 0.000 0.000 0.269 217 S C -0.225 174.443 174.600 0.114 0.000 1.292 217 S CA -0.580 57.679 58.200 0.099 0.000 1.010 217 S CB 1.595 64.843 63.200 0.080 0.000 0.944 217 S HN 0.632 nan 8.310 nan 0.000 0.536 218 V N 1.086 121.067 119.914 0.112 0.000 2.851 218 V HA 0.544 4.664 4.120 0.000 0.000 0.307 218 V C 0.095 176.242 176.094 0.089 0.000 1.129 218 V CA -0.890 61.480 62.300 0.118 0.000 0.932 218 V CB 1.682 33.599 31.823 0.157 0.000 1.024 218 V HN 1.152 nan 8.190 nan 0.000 0.426 219 S N 1.712 117.453 115.700 0.068 0.000 2.592 219 S HA 0.234 4.705 4.470 0.000 0.000 0.271 219 S C 1.385 176.014 174.600 0.047 0.000 1.326 219 S CA 0.463 58.691 58.200 0.047 0.000 1.024 219 S CB 1.543 64.760 63.200 0.028 0.000 0.921 219 S HN 0.994 nan 8.310 nan 0.000 0.527 220 S N 0.767 116.490 115.700 0.038 0.000 2.419 220 S HA -0.124 4.346 4.470 0.000 0.000 0.235 220 S C 1.683 176.298 174.600 0.024 0.000 1.019 220 S CA 1.159 59.380 58.200 0.036 0.000 0.982 220 S CB -0.610 62.607 63.200 0.028 0.000 0.789 220 S HN 0.752 nan 8.310 nan 0.000 0.490 221 E N 0.792 120.998 120.200 0.011 0.000 2.152 221 E HA -0.069 4.281 4.350 0.000 0.000 0.192 221 E C 2.179 178.760 176.600 -0.031 0.000 0.983 221 E CA 0.783 57.177 56.400 -0.010 0.000 0.818 221 E CB -0.162 29.529 29.700 -0.014 0.000 0.758 221 E HN 0.690 nan 8.360 nan 0.000 0.467 222 Q N 0.009 119.798 119.800 -0.020 0.000 1.984 222 Q HA -0.066 4.274 4.340 0.000 0.000 0.196 222 Q C 2.277 178.255 176.000 -0.037 0.000 0.975 222 Q CA 1.333 57.100 55.803 -0.060 0.000 0.827 222 Q CB -0.015 28.705 28.738 -0.029 0.000 0.894 222 Q HN 0.117 nan 8.270 nan 0.000 0.438 223 V N 1.672 121.661 119.914 0.124 0.000 2.764 223 V HA -0.256 3.864 4.120 0.000 0.000 0.261 223 V C 2.107 178.267 176.094 0.111 0.000 1.108 223 V CA 1.275 63.765 62.300 0.316 0.000 1.129 223 V CB -0.930 31.001 31.823 0.180 0.000 0.701 223 V HN 0.349 nan 8.190 nan 0.000 0.495 224 L N -0.133 121.093 121.223 0.005 0.000 2.201 224 L HA -0.133 4.207 4.340 0.000 0.000 0.212 224 L C 2.483 179.283 176.870 -0.117 0.000 1.105 224 L CA 1.684 56.501 54.840 -0.038 0.000 0.775 224 L CB -0.156 41.884 42.059 -0.030 0.000 0.913 224 L HN 0.313 nan 8.230 nan 0.000 0.440 225 K N -1.080 119.192 120.400 -0.213 0.000 2.262 225 K HA -0.087 4.233 4.320 0.000 0.000 0.200 225 K C 1.782 178.114 176.600 -0.446 0.000 1.049 225 K CA 0.626 56.724 56.287 -0.316 0.000 0.979 225 K CB -0.067 32.203 32.500 -0.384 0.000 0.773 225 K HN 0.102 nan 8.250 nan 0.000 0.474 226 F N 2.199 121.800 119.950 -0.582 0.000 2.065 226 F HA -0.208 4.319 4.527 0.000 0.000 0.298 226 F C 1.624 176.804 175.800 -1.033 0.000 1.112 226 F CA 1.742 59.098 58.000 -1.074 0.000 1.212 226 F CB -0.247 37.830 39.000 -1.539 0.000 0.975 226 F HN 0.057 nan 8.300 nan 0.000 0.476 227 R N 0.460 120.689 120.500 -0.452 0.000 2.849 227 R HA 0.031 4.371 4.340 0.000 0.000 0.238 227 R C 1.006 177.300 176.300 -0.009 0.000 1.403 227 R CA 0.359 56.452 56.100 -0.012 0.000 1.303 227 R CB -0.327 30.066 30.300 0.154 0.000 1.191 227 R HN 0.087 nan 8.270 nan 0.000 0.533 228 K N 0.635 120.971 120.400 -0.107 0.000 2.367 228 K HA 0.240 4.560 4.320 0.000 0.000 0.195 228 K C 0.319 176.878 176.600 -0.068 0.000 1.060 228 K CA 0.130 56.364 56.287 -0.089 0.000 1.022 228 K CB 0.378 32.789 32.500 -0.148 0.000 0.894 228 K HN 0.220 nan 8.250 nan 0.000 0.540 229 L N 1.598 122.790 121.223 -0.051 0.000 2.464 229 L HA 0.177 4.517 4.340 0.000 0.000 0.264 229 L C 0.009 176.863 176.870 -0.026 0.000 1.199 229 L CA -0.120 54.708 54.840 -0.022 0.000 0.818 229 L CB 0.576 42.677 42.059 0.070 0.000 1.102 229 L HN 0.196 nan 8.230 nan 0.000 0.473 230 N N 0.520 119.207 118.700 -0.023 0.000 2.405 230 N HA 0.239 4.979 4.740 0.000 0.000 0.299 230 N C 0.261 175.779 175.510 0.014 0.000 1.075 230 N CA -0.554 52.493 53.050 -0.005 0.000 0.884 230 N CB 1.614 40.124 38.487 0.038 0.000 1.194 230 N HN 0.424 nan 8.380 nan 0.000 0.491 231 F N 0.788 120.804 119.950 0.110 0.000 2.128 231 F HA -0.129 4.398 4.527 0.000 0.000 0.295 231 F C 1.862 177.693 175.800 0.052 0.000 1.100 231 F CA 0.439 58.494 58.000 0.092 0.000 1.260 231 F CB 0.010 39.066 39.000 0.093 0.000 1.009 231 F HN 0.547 nan 8.300 nan 0.000 0.476 232 N N 1.255 120.105 118.700 0.250 0.000 2.288 232 N HA 0.099 4.839 4.740 0.000 0.000 0.237 232 N C 0.066 175.631 175.510 0.092 0.000 1.311 232 N CA 0.447 53.581 53.050 0.139 0.000 0.909 232 N CB 0.240 38.794 38.487 0.112 0.000 1.167 232 N HN 0.096 nan 8.380 nan 0.000 0.476 233 G N -1.154 107.685 108.800 0.064 0.000 2.462 233 G HA2 0.210 4.170 3.960 0.000 0.000 0.319 233 G HA3 0.210 4.170 3.960 0.000 0.000 0.319 233 G C -0.561 174.359 174.900 0.034 0.000 1.171 233 G CA -0.653 44.472 45.100 0.043 0.000 0.920 233 G HN 0.764 nan 8.290 nan 0.000 0.499 234 E N -0.444 119.769 120.200 0.023 0.000 2.442 234 E HA 0.315 4.665 4.350 0.000 0.000 0.262 234 E C 1.381 177.992 176.600 0.018 0.000 1.004 234 E CA 1.181 57.591 56.400 0.017 0.000 0.928 234 E CB 0.119 29.824 29.700 0.009 0.000 0.937 234 E HN 1.017 nan 8.360 nan 0.000 0.446 235 G N 3.895 112.705 108.800 0.018 0.000 2.399 235 G HA2 -0.276 3.684 3.960 0.000 0.000 0.216 235 G HA3 -0.276 3.684 3.960 0.000 0.000 0.216 235 G C 0.025 174.938 174.900 0.021 0.000 1.096 235 G CA 0.188 45.298 45.100 0.017 0.000 0.650 235 G HN 0.623 nan 8.290 nan 0.000 0.512 236 E N 2.999 123.215 120.200 0.027 0.000 2.392 236 E HA 0.394 4.744 4.350 0.000 0.000 0.256 236 E C -2.058 174.564 176.600 0.037 0.000 1.145 236 E CA -1.156 55.263 56.400 0.032 0.000 0.929 236 E CB 0.517 30.240 29.700 0.038 0.000 0.998 236 E HN 0.316 nan 8.360 nan 0.000 0.442 237 P HA -0.138 nan 4.420 nan 0.000 0.261 237 P C -0.309 177.023 177.300 0.054 0.000 1.183 237 P CA 0.464 63.589 63.100 0.042 0.000 0.761 237 P CB 0.473 32.198 31.700 0.041 0.000 0.785 238 E N 2.385 122.614 120.200 0.049 0.000 2.694 238 E HA -0.126 4.224 4.350 0.000 0.000 0.250 238 E C -0.286 176.363 176.600 0.081 0.000 0.963 238 E CA 0.691 57.125 56.400 0.057 0.000 0.949 238 E CB 0.282 30.008 29.700 0.043 0.000 0.911 238 E HN 0.376 nan 8.360 nan 0.000 0.500 239 E N 5.205 125.470 120.200 0.109 0.000 2.255 239 E HA 0.241 4.591 4.350 0.000 0.000 0.256 239 E C -1.293 175.416 176.600 0.182 0.000 0.887 239 E CA -0.512 55.990 56.400 0.170 0.000 0.782 239 E CB 0.637 30.468 29.700 0.218 0.000 1.214 239 E HN 0.419 nan 8.360 nan 0.000 0.417 240 L N 4.353 125.676 121.223 0.166 0.000 2.380 240 L HA 0.368 4.708 4.340 0.000 0.000 0.273 240 L C 0.832 177.740 176.870 0.064 0.000 1.138 240 L CA -0.312 54.591 54.840 0.105 0.000 0.832 240 L CB 0.810 42.932 42.059 0.106 0.000 1.124 240 L HN 0.629 nan 8.230 nan 0.000 0.454 241 M N 3.804 123.274 119.600 -0.217 0.000 3.396 241 M HA 0.119 4.599 4.480 0.000 0.000 0.255 241 M C 0.286 176.656 176.300 0.118 0.000 1.398 241 M CA -0.263 54.624 55.300 -0.689 0.000 1.554 241 M CB 0.225 32.414 32.600 -0.685 0.000 1.070 241 M HN 0.517 nan 8.290 nan 0.000 0.587 242 V N 0.127 120.193 119.914 0.253 0.000 2.649 242 V HA 0.045 4.165 4.120 0.000 0.000 0.248 242 V C 0.772 177.117 176.094 0.419 0.000 1.054 242 V CA 1.122 63.650 62.300 0.379 0.000 1.073 242 V CB -0.316 31.671 31.823 0.274 0.000 0.699 242 V HN 0.649 nan 8.190 nan 0.000 0.463 243 D N 0.308 120.876 120.400 0.280 0.000 2.964 243 D HA 0.283 4.923 4.640 0.000 0.000 0.234 243 D C -1.020 175.267 176.300 -0.022 0.000 1.223 243 D CA -0.246 53.863 54.000 0.182 0.000 0.889 243 D CB 1.938 42.888 40.800 0.249 0.000 1.609 243 D HN 0.360 nan 8.370 nan 0.000 0.523 244 N N 2.501 121.003 118.700 -0.331 0.000 2.453 244 N HA 0.079 4.819 4.740 0.000 0.000 0.267 244 N C -0.851 174.138 175.510 -0.869 0.000 1.482 244 N CA -0.757 51.694 53.050 -0.999 0.000 0.841 244 N CB -0.140 37.782 38.487 -0.942 0.000 1.408 244 N HN 0.281 nan 8.380 nan 0.000 0.490 245 W N 0.166 121.253 121.300 -0.355 0.000 2.570 245 W HA 0.634 5.294 4.660 0.000 0.000 0.337 245 W C -0.423 176.155 176.519 0.099 0.000 1.067 245 W CA -1.024 56.267 57.345 -0.091 0.000 1.229 245 W CB 0.586 30.008 29.460 -0.063 0.000 1.355 245 W HN -0.067 nan 8.180 nan 0.000 0.555 246 R N 2.741 123.355 120.500 0.190 0.000 2.428 246 R HA 0.446 4.786 4.340 0.000 0.000 0.294 246 R C -2.280 174.019 176.300 -0.001 0.000 1.000 246 R CA -1.482 54.599 56.100 -0.033 0.000 0.960 246 R CB 1.227 31.558 30.300 0.053 0.000 1.076 246 R HN 0.107 nan 8.270 nan 0.000 0.475 247 P HA 0.058 nan 4.420 nan 0.000 0.272 247 P C -1.204 176.068 177.300 -0.047 0.000 1.240 247 P CA -0.207 62.863 63.100 -0.050 0.000 0.791 247 P CB 0.699 32.281 31.700 -0.195 0.000 0.978 248 A N 1.908 124.715 122.820 -0.022 0.000 2.511 248 A HA 0.155 4.475 4.320 0.000 0.000 0.242 248 A C 0.225 177.734 177.584 -0.124 0.000 1.069 248 A CA 0.196 52.172 52.037 -0.102 0.000 0.763 248 A CB -0.403 18.545 19.000 -0.087 0.000 1.001 248 A HN 0.388 nan 8.150 nan 0.000 0.498 249 Q N 0.922 120.630 119.800 -0.153 0.000 2.195 249 Q HA 0.455 4.795 4.340 0.000 0.000 0.250 249 Q C -2.490 173.438 176.000 -0.120 0.000 0.988 249 Q CA -2.204 53.525 55.803 -0.124 0.000 0.911 249 Q CB 0.014 28.689 28.738 -0.105 0.000 1.258 249 Q HN 0.453 nan 8.270 nan 0.000 0.475 250 P HA 0.015 nan 4.420 nan 0.000 0.266 250 P C 0.330 177.577 177.300 -0.088 0.000 1.215 250 P CA -0.063 62.990 63.100 -0.078 0.000 0.763 250 P CB 0.360 32.030 31.700 -0.051 0.000 0.806 251 L N 4.242 125.398 121.223 -0.110 0.000 2.551 251 L HA -0.076 4.264 4.340 0.000 0.000 0.228 251 L C 1.329 178.157 176.870 -0.070 0.000 1.153 251 L CA 1.218 55.980 54.840 -0.130 0.000 0.851 251 L CB -0.989 40.974 42.059 -0.160 0.000 0.959 251 L HN 0.349 nan 8.230 nan 0.000 0.451 252 K N -0.865 119.506 120.400 -0.049 0.000 2.026 252 K HA -0.410 3.911 4.320 0.000 0.000 0.145 252 K C 1.250 177.840 176.600 -0.017 0.000 0.872 252 K CA 2.445 58.718 56.287 -0.024 0.000 0.349 252 K CB -1.151 31.344 32.500 -0.009 0.000 0.715 252 K HN 0.492 nan 8.250 nan 0.000 0.815 253 N N 0.171 118.870 118.700 -0.002 0.000 2.358 253 N HA 0.049 4.789 4.740 0.000 0.000 0.209 253 N C 0.433 175.949 175.510 0.009 0.000 1.033 253 N CA 0.238 53.291 53.050 0.006 0.000 1.021 253 N CB 0.092 38.589 38.487 0.017 0.000 1.244 253 N HN 0.228 nan 8.380 nan 0.000 0.523 254 R N 0.405 120.924 120.500 0.031 0.000 3.175 254 R HA -0.285 4.055 4.340 0.000 0.000 0.685 254 R C -0.175 176.148 176.300 0.038 0.000 0.241 254 R CA 1.429 57.561 56.100 0.053 0.000 2.097 254 R CB -0.529 29.812 30.300 0.069 0.000 0.720 254 R HN 0.555 nan 8.270 nan 0.000 0.669 255 Q N -0.786 119.044 119.800 0.051 0.000 3.017 255 Q HA 0.196 4.536 4.340 0.000 0.000 0.202 255 Q C -2.040 174.018 176.000 0.096 0.000 1.020 255 Q CA -0.442 55.387 55.803 0.043 0.000 1.058 255 Q CB 0.658 29.424 28.738 0.047 0.000 2.095 255 Q HN 0.386 nan 8.270 nan 0.000 0.536 256 I N 2.456 123.074 120.570 0.079 0.000 2.297 256 I HA 0.401 4.571 4.170 0.000 0.000 0.291 256 I C -0.067 176.178 176.117 0.215 0.000 1.033 256 I CA -0.205 61.195 61.300 0.167 0.000 1.253 256 I CB 0.872 38.924 38.000 0.086 0.000 1.396 256 I HN 0.354 nan 8.210 nan 0.000 0.476 257 K N 4.214 124.766 120.400 0.253 0.000 2.098 257 K HA 0.895 5.215 4.320 0.000 0.000 0.244 257 K C -0.243 176.545 176.600 0.313 0.000 1.014 257 K CA -0.701 55.723 56.287 0.227 0.000 0.917 257 K CB 1.124 33.730 32.500 0.178 0.000 1.072 257 K HN 0.778 nan 8.250 nan 0.000 0.477 258 A N 0.006 122.977 122.820 0.251 0.000 2.587 258 A HA 0.401 4.722 4.320 0.000 0.000 0.293 258 A C -0.928 176.634 177.584 -0.036 0.000 1.087 258 A CA -0.633 51.535 52.037 0.218 0.000 0.692 258 A CB 1.869 21.234 19.000 0.609 0.000 1.291 258 A HN 0.444 nan 8.150 nan 0.000 0.407 259 S N 1.507 116.909 115.700 -0.496 0.000 3.548 259 S HA 0.685 5.155 4.470 0.000 0.000 0.195 259 S C -0.566 173.939 174.600 -0.158 0.000 1.432 259 S CA 0.054 57.944 58.200 -0.516 0.000 1.087 259 S CB -1.640 60.925 63.200 -1.057 0.000 1.337 259 S HN 1.396 nan 8.310 nan 0.000 0.505 260 F N 0.000 119.848 119.950 -0.170 0.000 2.286 260 F HA 0.000 4.527 4.527 0.000 0.000 0.279 260 F CA 0.000 57.938 58.000 -0.103 0.000 1.383 260 F CB 0.000 38.917 39.000 -0.139 0.000 1.145 260 F HN 0.000 nan 8.300 nan 0.000 0.574